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 1xiw_1_C DATA FIRST_RESID 1 DATA SEQUENCE MDIQMTQTTS SLSASLGDRV TIScRASQDI RNYLNWYQQK PDGTVKLLIY DATA SEQUENCE YTSRLHSGVP SKFSGSGSGT DYSLTISNLE QEDIATYFcQ QGNTLPWTFA DATA SEQUENCE GGTKLEI 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 D N 1.671 122.068 120.400 -0.004 0.000 2.378 2 D HA 0.325 4.965 4.640 -0.000 0.000 0.238 2 D C 0.331 176.639 176.300 0.014 0.000 1.180 2 D CA 0.262 54.261 54.000 -0.002 0.000 0.895 2 D CB 1.078 41.875 40.800 -0.005 0.000 1.192 2 D HN 0.576 nan 8.370 nan 0.000 0.438 3 I N 1.102 121.685 120.570 0.021 0.000 2.416 3 I HA 0.019 4.188 4.170 -0.000 0.000 0.288 3 I C 0.838 176.976 176.117 0.034 0.000 1.051 3 I CA -0.162 61.157 61.300 0.032 0.000 1.375 3 I CB 0.429 38.453 38.000 0.039 0.000 1.407 3 I HN 0.106 nan 8.210 nan 0.000 0.516 4 Q N 7.123 126.946 119.800 0.037 0.000 2.274 4 Q HA 0.384 4.724 4.340 -0.000 0.000 0.256 4 Q C -1.130 174.898 176.000 0.047 0.000 0.927 4 Q CA -0.791 55.039 55.803 0.044 0.000 0.939 4 Q CB 1.146 29.910 28.738 0.044 0.000 1.201 4 Q HN 0.493 nan 8.270 nan 0.000 0.426 5 M N 3.047 122.678 119.600 0.052 0.000 2.336 5 M HA 0.379 4.859 4.480 -0.000 0.000 0.342 5 M C -0.438 175.907 176.300 0.074 0.000 1.128 5 M CA -0.451 54.878 55.300 0.047 0.000 1.016 5 M CB 1.316 33.930 32.600 0.023 0.000 1.665 5 M HN 0.722 nan 8.290 nan 0.000 0.445 6 T N 0.481 115.081 114.554 0.077 0.000 2.912 6 T HA 0.665 5.015 4.350 -0.000 0.000 0.299 6 T C -0.700 174.065 174.700 0.108 0.000 1.052 6 T CA -0.901 61.254 62.100 0.092 0.000 0.996 6 T CB 1.994 70.909 68.868 0.079 0.000 1.070 6 T HN 0.613 nan 8.240 nan 0.000 0.465 7 Q N 1.817 121.688 119.800 0.119 0.000 2.523 7 Q HA 0.285 4.625 4.340 -0.000 0.000 0.251 7 Q C 1.088 177.151 176.000 0.105 0.000 1.033 7 Q CA -0.595 55.290 55.803 0.137 0.000 0.746 7 Q CB 1.418 30.254 28.738 0.164 0.000 1.189 7 Q HN 1.021 nan 8.270 nan 0.000 0.508 8 T N -2.160 112.450 114.554 0.093 0.000 2.849 8 T HA -0.106 4.244 4.350 -0.000 0.000 0.270 8 T C 0.979 175.716 174.700 0.061 0.000 1.066 8 T CA 0.957 63.099 62.100 0.070 0.000 1.130 8 T CB -0.102 68.803 68.868 0.061 0.000 0.864 8 T HN 0.278 nan 8.240 nan 0.000 0.481 9 T N 2.700 117.294 114.554 0.067 0.000 2.762 9 T HA 0.414 4.764 4.350 -0.000 0.000 0.303 9 T C 1.369 176.101 174.700 0.052 0.000 0.977 9 T CA -0.015 62.116 62.100 0.053 0.000 0.961 9 T CB 1.237 70.134 68.868 0.048 0.000 0.944 9 T HN 0.513 nan 8.240 nan 0.000 0.481 10 S N 2.405 118.130 115.700 0.042 0.000 2.414 10 S HA 0.082 4.552 4.470 -0.000 0.000 0.227 10 S C 0.862 175.477 174.600 0.024 0.000 1.022 10 S CA -0.059 58.161 58.200 0.034 0.000 0.958 10 S CB 0.247 63.468 63.200 0.034 0.000 0.797 10 S HN 0.426 nan 8.310 nan 0.000 0.493 11 S N 0.716 116.432 115.700 0.027 0.000 2.541 11 S HA 0.765 5.234 4.470 -0.000 0.000 0.280 11 S C -1.613 173.003 174.600 0.026 0.000 1.112 11 S CA -0.725 57.489 58.200 0.025 0.000 0.925 11 S CB 1.957 65.170 63.200 0.021 0.000 1.067 11 S HN 0.410 nan 8.310 nan 0.000 0.479 12 L N 2.057 123.298 121.223 0.029 0.000 2.464 12 L HA 0.721 5.061 4.340 -0.000 0.000 0.266 12 L C -1.024 175.859 176.870 0.022 0.000 0.965 12 L CA 0.038 54.891 54.840 0.022 0.000 0.833 12 L CB 2.034 44.104 42.059 0.019 0.000 1.296 12 L HN 0.635 nan 8.230 nan 0.000 0.405 13 S N 3.021 118.729 115.700 0.013 0.000 2.509 13 S HA 1.010 5.480 4.470 -0.000 0.000 0.297 13 S C -0.431 174.171 174.600 0.002 0.000 1.118 13 S CA -0.067 58.140 58.200 0.011 0.000 1.074 13 S CB 1.671 64.877 63.200 0.010 0.000 1.038 13 S HN 0.991 nan 8.310 nan 0.000 0.498 14 A N 1.840 124.660 122.820 0.001 0.000 2.567 14 A HA 0.886 5.206 4.320 -0.000 0.000 0.289 14 A C -0.837 176.741 177.584 -0.009 0.000 1.177 14 A CA -0.761 51.270 52.037 -0.010 0.000 0.694 14 A CB 1.096 20.083 19.000 -0.022 0.000 1.292 14 A HN 0.623 nan 8.150 nan 0.000 0.425 15 S N -0.361 115.329 115.700 -0.017 0.000 2.578 15 S HA 0.614 5.084 4.470 -0.000 0.000 0.301 15 S C -0.292 174.296 174.600 -0.021 0.000 1.091 15 S CA -0.561 57.630 58.200 -0.015 0.000 1.032 15 S CB 1.084 64.274 63.200 -0.016 0.000 1.064 15 S HN 0.563 nan 8.310 nan 0.000 0.508 16 L N 2.063 123.276 121.223 -0.016 0.000 2.525 16 L HA 0.285 4.625 4.340 -0.000 0.000 0.278 16 L C 1.541 178.394 176.870 -0.028 0.000 1.218 16 L CA 0.990 55.818 54.840 -0.019 0.000 0.878 16 L CB -0.170 41.882 42.059 -0.012 0.000 1.127 16 L HN 1.123 nan 8.230 nan 0.000 0.492 17 G N 1.403 110.180 108.800 -0.039 0.000 2.241 17 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.244 17 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.244 17 G C 0.247 175.113 174.900 -0.056 0.000 0.998 17 G CA -0.056 45.017 45.100 -0.046 0.000 0.621 17 G HN 0.606 nan 8.290 nan 0.000 0.519 18 D N 0.046 120.412 120.400 -0.056 0.000 2.384 18 D HA 0.485 5.125 4.640 -0.000 0.000 0.244 18 D C 0.744 176.991 176.300 -0.089 0.000 1.251 18 D CA 0.047 54.010 54.000 -0.063 0.000 0.961 18 D CB 0.615 41.384 40.800 -0.053 0.000 1.116 18 D HN 0.456 nan 8.370 nan 0.000 0.484 19 R N 0.354 120.799 120.500 -0.091 0.000 2.513 19 R HA 0.493 4.833 4.340 -0.000 0.000 0.301 19 R C -1.031 175.203 176.300 -0.110 0.000 0.968 19 R CA -0.646 55.385 56.100 -0.116 0.000 0.872 19 R CB 1.128 31.364 30.300 -0.107 0.000 1.177 19 R HN 0.299 nan 8.270 nan 0.000 0.444 20 V N -0.131 119.700 119.914 -0.139 0.000 3.126 20 V HA 0.753 4.873 4.120 -0.000 0.000 0.314 20 V C -0.756 175.245 176.094 -0.155 0.000 1.138 20 V CA -0.606 61.618 62.300 -0.126 0.000 1.034 20 V CB 2.209 33.961 31.823 -0.119 0.000 1.075 20 V HN 0.739 nan 8.190 nan 0.000 0.442 21 T N 2.667 117.144 114.554 -0.128 0.000 2.928 21 T HA 0.656 5.005 4.350 -0.000 0.000 0.296 21 T C -0.678 173.955 174.700 -0.111 0.000 1.000 21 T CA -0.097 61.919 62.100 -0.141 0.000 0.989 21 T CB 1.158 69.967 68.868 -0.098 0.000 1.005 21 T HN 0.682 nan 8.240 nan 0.000 0.442 22 I N 3.240 123.715 120.570 -0.158 0.000 2.354 22 I HA 0.405 4.575 4.170 -0.000 0.000 0.292 22 I C 0.720 176.877 176.117 0.067 0.000 0.989 22 I CA -0.670 60.593 61.300 -0.061 0.000 1.188 22 I CB 1.653 39.584 38.000 -0.116 0.000 1.342 22 I HN 0.641 nan 8.210 nan 0.000 0.457 23 S N 5.391 121.183 115.700 0.154 0.000 2.616 23 S HA 0.613 5.083 4.470 -0.000 0.000 0.277 23 S C -0.576 174.226 174.600 0.337 0.000 1.234 23 S CA -0.635 57.700 58.200 0.225 0.000 1.028 23 S CB 1.862 65.140 63.200 0.131 0.000 0.988 23 S HN 0.778 nan 8.310 nan 0.000 0.522 24 c N 2.582 121.393 118.600 0.352 0.000 2.686 24 c HA 0.843 5.413 4.570 -0.000 0.000 0.318 24 c C -0.810 173.412 174.090 0.221 0.000 1.160 24 c CA -0.471 56.016 56.329 0.262 0.000 1.396 24 c CB 1.154 43.763 42.510 0.164 0.000 1.924 24 c HN 1.192 nan 8.230 nan 0.000 0.471 25 R N 3.621 124.212 120.500 0.153 0.000 2.686 25 R HA 0.825 5.165 4.340 -0.000 0.000 0.286 25 R C -0.737 175.632 176.300 0.115 0.000 0.969 25 R CA 0.093 56.280 56.100 0.146 0.000 0.898 25 R CB 1.790 32.152 30.300 0.104 0.000 1.183 25 R HN 1.091 nan 8.270 nan 0.000 0.456 26 A N 1.568 124.468 122.820 0.133 0.000 2.320 26 A HA 0.390 4.710 4.320 -0.000 0.000 0.334 26 A C 0.513 178.144 177.584 0.079 0.000 1.147 26 A CA -0.215 51.876 52.037 0.091 0.000 0.820 26 A CB 1.339 20.399 19.000 0.100 0.000 1.218 26 A HN 0.964 nan 8.150 nan 0.000 0.482 27 S N 0.487 116.223 115.700 0.060 0.000 2.522 27 S HA 0.080 4.550 4.470 -0.000 0.000 0.227 27 S C 0.540 175.171 174.600 0.052 0.000 0.986 27 S CA 0.608 58.840 58.200 0.052 0.000 0.929 27 S CB -0.193 63.032 63.200 0.043 0.000 0.769 27 S HN 0.722 nan 8.310 nan 0.000 0.529 28 Q N 0.395 120.231 119.800 0.061 0.000 2.495 28 Q HA 0.396 4.736 4.340 -0.000 0.000 0.287 28 Q C -1.866 174.185 176.000 0.084 0.000 1.078 28 Q CA -1.003 54.837 55.803 0.062 0.000 0.793 28 Q CB 1.189 29.960 28.738 0.055 0.000 1.459 28 Q HN 0.182 nan 8.270 nan 0.000 0.422 29 D N 1.473 121.923 120.400 0.084 0.000 2.450 29 D HA 0.038 4.678 4.640 -0.000 0.000 0.247 29 D C 0.306 176.681 176.300 0.125 0.000 1.162 29 D CA 0.188 54.252 54.000 0.106 0.000 0.879 29 D CB 0.570 41.420 40.800 0.082 0.000 1.163 29 D HN 0.582 nan 8.370 nan 0.000 0.472 30 I N -0.163 120.502 120.570 0.158 0.000 3.941 30 I HA 0.279 4.449 4.170 -0.000 0.000 0.335 30 I C 0.237 176.469 176.117 0.191 0.000 1.402 30 I CA -0.755 60.631 61.300 0.143 0.000 1.112 30 I CB -0.122 37.904 38.000 0.044 0.000 1.043 30 I HN 0.278 nan 8.210 nan 0.000 0.395 31 R N 2.108 122.712 120.500 0.174 0.000 3.405 31 R HA -0.267 4.073 4.340 -0.000 0.000 0.258 31 R C 0.084 176.327 176.300 -0.095 0.000 1.030 31 R CA 0.929 57.097 56.100 0.114 0.000 0.691 31 R CB -2.655 27.773 30.300 0.213 0.000 1.093 31 R HN 0.775 nan 8.270 nan 0.000 0.448 32 N N -3.316 115.335 118.700 -0.081 0.000 2.936 32 N HA -0.247 4.493 4.740 -0.000 0.000 0.236 32 N C -0.835 174.298 175.510 -0.628 0.000 0.930 32 N CA 1.498 54.313 53.050 -0.392 0.000 0.966 32 N CB -0.832 37.198 38.487 -0.763 0.000 1.090 32 N HN 0.416 nan 8.380 nan 0.000 0.592 33 Y N 1.122 121.330 120.300 -0.154 0.000 2.623 33 Y HA 0.337 4.888 4.550 0.000 0.000 0.341 33 Y C 0.268 176.005 175.900 -0.271 0.000 1.292 33 Y CA 0.012 58.070 58.100 -0.069 0.000 1.840 33 Y CB 0.258 38.712 38.460 -0.009 0.000 1.865 33 Y HN 0.135 nan 8.280 nan 0.000 0.440 34 L N 3.456 124.502 121.223 -0.295 0.000 2.409 34 L HA 0.556 4.896 4.340 -0.000 0.000 0.272 34 L C -1.538 175.123 176.870 -0.348 0.000 0.980 34 L CA -0.382 54.165 54.840 -0.489 0.000 0.826 34 L CB 1.499 42.964 42.059 -0.990 0.000 1.268 34 L HN 0.403 nan 8.230 nan 0.000 0.407 35 N N 3.935 122.409 118.700 -0.377 0.000 2.292 35 N HA 0.483 5.223 4.740 -0.000 0.000 0.303 35 N C -1.624 173.589 175.510 -0.495 0.000 1.140 35 N CA -0.244 52.616 53.050 -0.315 0.000 0.788 35 N CB 1.740 40.081 38.487 -0.242 0.000 1.361 35 N HN 0.504 nan 8.380 nan 0.000 0.489 36 W N 0.763 121.876 121.300 -0.312 0.000 2.702 36 W HA 0.478 5.138 4.660 -0.000 0.000 0.331 36 W C -0.743 175.517 176.519 -0.431 0.000 1.049 36 W CA -0.514 56.722 57.345 -0.181 0.000 1.230 36 W CB 0.999 30.439 29.460 -0.033 0.000 1.408 36 W HN 0.372 nan 8.180 nan 0.000 0.492 37 Y N 0.997 121.564 120.300 0.444 0.000 2.536 37 Y HA 0.395 4.945 4.550 0.000 0.000 0.347 37 Y C -0.135 175.948 175.900 0.305 0.000 1.000 37 Y CA -1.409 56.871 58.100 0.300 0.000 1.051 37 Y CB 2.143 40.755 38.460 0.253 0.000 1.259 37 Y HN 0.278 nan 8.280 nan 0.000 0.468 38 Q N 2.641 122.607 119.800 0.276 0.000 2.331 38 Q HA 0.334 4.674 4.340 -0.000 0.000 0.267 38 Q C -1.540 174.478 176.000 0.031 0.000 1.006 38 Q CA -0.846 54.949 55.803 -0.014 0.000 0.818 38 Q CB 1.870 30.571 28.738 -0.062 0.000 1.276 38 Q HN 0.825 nan 8.270 nan 0.000 0.450 39 Q N 3.971 123.768 119.800 -0.005 0.000 2.333 39 Q HA 0.323 4.663 4.340 -0.000 0.000 0.268 39 Q C -0.999 174.989 176.000 -0.020 0.000 1.007 39 Q CA -0.749 55.091 55.803 0.061 0.000 0.810 39 Q CB 1.222 30.096 28.738 0.227 0.000 1.264 39 Q HN 0.412 nan 8.270 nan 0.000 0.452 40 K N 3.649 124.046 120.400 -0.006 0.000 2.107 40 K HA 0.207 4.527 4.320 -0.000 0.000 0.251 40 K C -1.864 174.740 176.600 0.005 0.000 1.012 40 K CA -1.859 54.425 56.287 -0.005 0.000 0.920 40 K CB 0.615 33.121 32.500 0.011 0.000 1.033 40 K HN 0.467 nan 8.250 nan 0.000 0.478 41 P HA -0.176 nan 4.420 nan 0.000 0.218 41 P C 0.470 177.776 177.300 0.010 0.000 1.146 41 P CA 1.329 64.435 63.100 0.011 0.000 0.813 41 P CB 0.162 31.870 31.700 0.013 0.000 0.778 42 D N -1.981 118.424 120.400 0.009 0.000 2.355 42 D HA 0.029 4.669 4.640 -0.000 0.000 0.218 42 D C 1.462 177.762 176.300 0.001 0.000 1.004 42 D CA 0.936 54.939 54.000 0.006 0.000 0.880 42 D CB -0.773 40.031 40.800 0.007 0.000 0.911 42 D HN 0.244 nan 8.370 nan 0.000 0.528 43 G N 0.215 109.016 108.800 0.002 0.000 2.195 43 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.224 43 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.224 43 G C 0.466 175.357 174.900 -0.015 0.000 0.990 43 G CA 0.291 45.386 45.100 -0.008 0.000 0.639 43 G HN 0.750 nan 8.290 nan 0.000 0.514 44 T N -0.633 113.919 114.554 -0.004 0.000 2.901 44 T HA 0.589 4.939 4.350 -0.000 0.000 0.301 44 T C 0.128 174.832 174.700 0.007 0.000 1.012 44 T CA -0.039 62.061 62.100 -0.001 0.000 1.135 44 T CB 2.430 71.304 68.868 0.010 0.000 0.936 44 T HN 0.872 nan 8.240 nan 0.000 0.539 45 V N 3.627 123.542 119.914 0.002 0.000 2.555 45 V HA 0.593 4.713 4.120 -0.000 0.000 0.302 45 V C 0.030 176.164 176.094 0.067 0.000 1.038 45 V CA -0.913 61.402 62.300 0.025 0.000 0.887 45 V CB 1.754 33.545 31.823 -0.053 0.000 0.991 45 V HN 0.926 nan 8.190 nan 0.000 0.434 46 K N 3.065 123.541 120.400 0.125 0.000 2.422 46 K HA 0.596 4.916 4.320 -0.000 0.000 0.251 46 K C -1.313 175.409 176.600 0.204 0.000 0.933 46 K CA -0.978 55.390 56.287 0.135 0.000 0.798 46 K CB 2.740 35.297 32.500 0.094 0.000 1.238 46 K HN 0.493 nan 8.250 nan 0.000 0.428 47 L N 3.458 124.756 121.223 0.126 0.000 2.380 47 L HA 0.189 4.529 4.340 -0.000 0.000 0.273 47 L C 0.004 176.838 176.870 -0.061 0.000 1.138 47 L CA 0.477 55.282 54.840 -0.059 0.000 0.832 47 L CB 0.314 42.181 42.059 -0.320 0.000 1.124 47 L HN 0.760 nan 8.230 nan 0.000 0.454 48 L N 4.543 125.701 121.223 -0.109 0.000 2.453 48 L HA 0.380 4.720 4.340 -0.000 0.000 0.190 48 L C 0.109 177.003 176.870 0.039 0.000 1.093 48 L CA 0.123 54.911 54.840 -0.087 0.000 0.834 48 L CB 0.163 42.098 42.059 -0.207 0.000 1.090 48 L HN 0.472 nan 8.230 nan 0.000 0.489 49 I N -0.818 119.791 120.570 0.065 0.000 2.686 49 I HA 0.275 4.444 4.170 -0.000 0.000 0.295 49 I C -1.388 174.828 176.117 0.164 0.000 1.114 49 I CA -0.859 60.529 61.300 0.147 0.000 1.038 49 I CB 2.415 40.523 38.000 0.180 0.000 1.238 49 I HN -0.006 nan 8.210 nan 0.000 0.420 50 Y N 3.269 123.586 120.300 0.029 0.000 2.576 50 Y HA 0.556 5.106 4.550 0.000 0.000 0.346 50 Y C -0.289 175.681 175.900 0.117 0.000 1.018 50 Y CA -1.639 56.466 58.100 0.008 0.000 1.050 50 Y CB 0.631 39.084 38.460 -0.013 0.000 1.280 50 Y HN 0.561 nan 8.280 nan 0.000 0.474 51 Y N 2.513 122.803 120.300 -0.017 0.000 3.078 51 Y HA -0.334 4.216 4.550 -0.000 0.000 0.202 51 Y C 0.929 176.752 175.900 -0.128 0.000 1.322 51 Y CA 1.393 59.417 58.100 -0.126 0.000 1.118 51 Y CB -1.745 36.614 38.460 -0.168 0.000 1.343 51 Y HN 1.116 nan 8.280 nan 0.000 0.499 52 T N -2.804 111.640 114.554 -0.183 0.000 12.209 52 T HA -0.344 4.006 4.350 -0.000 0.000 0.417 52 T C 0.970 175.699 174.700 0.049 0.000 1.458 52 T CA 2.161 64.236 62.100 -0.042 0.000 2.409 52 T CB -1.523 67.288 68.868 -0.094 0.000 2.842 52 T HN 0.665 nan 8.240 nan 0.000 0.841 53 S N 0.177 115.852 115.700 -0.042 0.000 2.817 53 S HA 0.259 4.729 4.470 -0.000 0.000 0.262 53 S C 0.214 174.774 174.600 -0.067 0.000 1.051 53 S CA -0.590 57.597 58.200 -0.022 0.000 1.185 53 S CB 0.871 64.056 63.200 -0.025 0.000 1.152 53 S HN 0.469 nan 8.310 nan 0.000 0.653 54 R N 1.761 122.149 120.500 -0.187 0.000 2.316 54 R HA 0.335 4.675 4.340 -0.000 0.000 0.314 54 R C -0.636 175.570 176.300 -0.157 0.000 1.069 54 R CA 0.001 55.925 56.100 -0.292 0.000 0.959 54 R CB 0.411 30.251 30.300 -0.767 0.000 0.987 54 R HN 0.249 nan 8.270 nan 0.000 0.446 55 L N 3.445 124.665 121.223 -0.006 0.000 2.367 55 L HA 0.093 4.433 4.340 -0.000 0.000 0.275 55 L C 0.653 177.657 176.870 0.223 0.000 1.129 55 L CA -0.319 54.584 54.840 0.105 0.000 0.839 55 L CB 0.270 42.382 42.059 0.089 0.000 1.133 55 L HN 0.553 nan 8.230 nan 0.000 0.453 56 H N 2.260 121.436 119.070 0.176 0.000 2.629 56 H HA 0.134 4.690 4.556 -0.000 0.000 0.357 56 H C -0.065 175.331 175.328 0.113 0.000 1.121 56 H CA -0.564 55.601 56.048 0.196 0.000 1.406 56 H CB 0.882 30.719 29.762 0.125 0.000 1.456 56 H HN 0.586 nan 8.280 nan 0.000 0.579 57 S N 2.592 117.997 115.700 -0.492 0.000 2.563 57 S HA 0.253 4.723 4.470 -0.000 0.000 0.294 57 S C 1.397 175.804 174.600 -0.322 0.000 1.279 57 S CA 0.814 58.800 58.200 -0.357 0.000 1.069 57 S CB 0.044 63.042 63.200 -0.335 0.000 0.828 57 S HN 1.090 nan 8.310 nan 0.000 0.497 58 G N 1.517 110.247 108.800 -0.115 0.000 2.199 58 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.254 58 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.254 58 G C 0.098 175.013 174.900 0.025 0.000 0.982 58 G CA -0.016 45.059 45.100 -0.041 0.000 0.632 58 G HN 0.759 nan 8.290 nan 0.000 0.529 59 V N 3.872 123.811 119.914 0.042 0.000 2.461 59 V HA 0.460 4.580 4.120 -0.000 0.000 0.275 59 V C -0.783 175.407 176.094 0.160 0.000 1.047 59 V CA -1.122 61.242 62.300 0.106 0.000 0.955 59 V CB 1.240 33.115 31.823 0.088 0.000 0.988 59 V HN 0.321 nan 8.190 nan 0.000 0.471 60 P HA 0.107 nan 4.420 nan 0.000 0.272 60 P C 0.865 178.279 177.300 0.190 0.000 1.223 60 P CA -0.186 63.028 63.100 0.190 0.000 0.784 60 P CB 0.881 32.686 31.700 0.175 0.000 0.923 61 S N 1.834 117.584 115.700 0.084 0.000 2.493 61 S HA -0.210 4.260 4.470 -0.000 0.000 0.243 61 S C 1.490 176.084 174.600 -0.011 0.000 0.991 61 S CA 1.101 59.327 58.200 0.044 0.000 0.957 61 S CB -0.908 62.299 63.200 0.012 0.000 0.756 61 S HN 0.660 nan 8.310 nan 0.000 0.521 62 K N 0.189 120.540 120.400 -0.083 0.000 2.280 62 K HA 0.003 4.323 4.320 -0.000 0.000 0.202 62 K C -0.281 176.098 176.600 -0.367 0.000 1.047 62 K CA 0.500 56.632 56.287 -0.259 0.000 0.942 62 K CB -0.446 31.820 32.500 -0.390 0.000 0.739 62 K HN 0.395 nan 8.250 nan 0.000 0.457 63 F N 2.340 122.252 119.950 -0.064 0.000 2.411 63 F HA 0.233 4.760 4.527 -0.000 0.000 0.350 63 F C 0.276 176.018 175.800 -0.097 0.000 1.114 63 F CA -0.524 57.416 58.000 -0.101 0.000 1.135 63 F CB 1.503 40.465 39.000 -0.063 0.000 1.120 63 F HN 0.081 nan 8.300 nan 0.000 0.495 64 S N 1.362 117.074 115.700 0.020 0.000 2.564 64 S HA 0.941 5.411 4.470 -0.000 0.000 0.274 64 S C -0.648 173.910 174.600 -0.072 0.000 1.124 64 S CA -0.858 57.331 58.200 -0.017 0.000 0.869 64 S CB 1.830 65.004 63.200 -0.043 0.000 1.105 64 S HN 0.912 nan 8.310 nan 0.000 0.472 65 G N 0.331 109.113 108.800 -0.030 0.000 2.563 65 G HA2 0.765 4.725 3.960 -0.000 0.000 0.302 65 G HA3 0.765 4.725 3.960 -0.000 0.000 0.302 65 G C -0.763 174.163 174.900 0.042 0.000 1.301 65 G CA -0.488 44.611 45.100 -0.003 0.000 0.965 65 G HN 1.547 nan 8.290 nan 0.000 0.480 66 S N -0.992 114.762 115.700 0.090 0.000 2.671 66 S HA 0.975 5.445 4.470 -0.000 0.000 0.277 66 S C -0.139 174.514 174.600 0.089 0.000 1.165 66 S CA -0.102 58.130 58.200 0.053 0.000 0.822 66 S CB 1.773 64.968 63.200 -0.009 0.000 1.150 66 S HN 2.588 nan 8.310 nan 0.000 0.479 67 G N -0.443 108.315 108.800 -0.069 0.000 2.340 67 G HA2 0.460 4.420 3.960 -0.000 0.000 0.527 67 G HA3 0.460 4.420 3.960 -0.000 0.000 0.527 67 G C -0.845 173.753 174.900 -0.504 0.000 1.381 67 G CA -0.029 44.843 45.100 -0.380 0.000 1.001 67 G HN 1.788 nan 8.290 nan 0.000 0.626 68 S N -1.191 114.020 115.700 -0.815 0.000 2.578 68 S HA 0.799 5.269 4.470 -0.000 0.000 0.272 68 S C 1.050 175.413 174.600 -0.394 0.000 1.145 68 S CA 1.236 59.174 58.200 -0.436 0.000 0.835 68 S CB 0.963 64.036 63.200 -0.213 0.000 1.104 68 S HN 2.965 nan 8.310 nan 0.000 0.458 69 G N 2.542 111.282 108.800 -0.099 0.000 2.646 69 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.324 69 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.324 69 G C 1.004 175.966 174.900 0.104 0.000 1.195 69 G CA 1.856 46.956 45.100 0.000 0.000 0.976 69 G HN 2.009 nan 8.290 nan 0.000 0.546 70 T N -1.816 112.762 114.554 0.039 0.000 3.023 70 T HA 0.402 4.752 4.350 -0.000 0.000 0.253 70 T C 0.042 174.811 174.700 0.115 0.000 1.038 70 T CA 1.090 63.277 62.100 0.145 0.000 0.962 70 T CB 0.382 69.300 68.868 0.085 0.000 1.018 70 T HN 0.489 nan 8.240 nan 0.000 0.521 71 D N 1.140 121.435 120.400 -0.175 0.000 2.344 71 D HA 0.497 5.137 4.640 -0.000 0.000 0.239 71 D C -1.134 174.860 176.300 -0.510 0.000 1.064 71 D CA -0.330 53.567 54.000 -0.172 0.000 0.829 71 D CB 1.214 41.940 40.800 -0.123 0.000 1.129 71 D HN 0.338 nan 8.370 nan 0.000 0.506 72 Y N -0.064 120.289 120.300 0.089 0.000 2.609 72 Y HA 0.528 5.078 4.550 -0.000 0.000 0.342 72 Y C 0.297 176.362 175.900 0.274 0.000 1.058 72 Y CA -0.861 57.335 58.100 0.160 0.000 1.055 72 Y CB 2.282 40.834 38.460 0.154 0.000 1.292 72 Y HN 0.339 nan 8.280 nan 0.000 0.476 73 S N 1.134 117.098 115.700 0.441 0.000 2.537 73 S HA 0.683 5.153 4.470 -0.000 0.000 0.270 73 S C -2.232 172.347 174.600 -0.034 0.000 1.142 73 S CA -0.798 57.554 58.200 0.252 0.000 0.870 73 S CB 1.850 65.091 63.200 0.069 0.000 1.112 73 S HN 0.658 nan 8.310 nan 0.000 0.466 74 L N 1.772 122.672 121.223 -0.539 0.000 2.313 74 L HA 0.786 5.126 4.340 -0.000 0.000 0.283 74 L C -0.685 175.897 176.870 -0.481 0.000 1.013 74 L CA 0.278 54.583 54.840 -0.891 0.000 0.816 74 L CB 1.765 42.743 42.059 -1.802 0.000 1.236 74 L HN 0.904 nan 8.230 nan 0.000 0.419 75 T N 6.660 121.018 114.554 -0.326 0.000 2.779 75 T HA 0.617 4.967 4.350 -0.000 0.000 0.280 75 T C -0.271 174.270 174.700 -0.265 0.000 0.987 75 T CA -0.075 61.877 62.100 -0.247 0.000 0.966 75 T CB 0.678 69.445 68.868 -0.169 0.000 0.933 75 T HN 0.442 nan 8.240 nan 0.000 0.442 76 I N 2.704 123.088 120.570 -0.309 0.000 2.382 76 I HA 0.360 4.529 4.170 -0.000 0.000 0.286 76 I C 0.359 176.275 176.117 -0.335 0.000 1.002 76 I CA -0.559 60.486 61.300 -0.425 0.000 1.135 76 I CB 1.638 39.349 38.000 -0.482 0.000 1.288 76 I HN 0.503 nan 8.210 nan 0.000 0.448 77 S N 3.716 119.218 115.700 -0.331 0.000 2.713 77 S HA 0.241 4.711 4.470 -0.000 0.000 0.283 77 S C 0.432 174.902 174.600 -0.217 0.000 1.161 77 S CA -0.508 57.556 58.200 -0.227 0.000 0.999 77 S CB 0.912 64.007 63.200 -0.175 0.000 1.039 77 S HN 0.788 nan 8.310 nan 0.000 0.548 78 N N 0.957 119.568 118.700 -0.148 0.000 2.678 78 N HA -0.181 4.559 4.740 -0.000 0.000 0.268 78 N C -0.801 174.635 175.510 -0.123 0.000 1.010 78 N CA 0.193 53.174 53.050 -0.116 0.000 0.784 78 N CB -1.544 36.883 38.487 -0.100 0.000 0.905 78 N HN 0.561 nan 8.380 nan 0.000 0.552 79 L N 0.450 121.603 121.223 -0.117 0.000 2.559 79 L HA 0.021 4.361 4.340 -0.000 0.000 0.282 79 L C 1.117 177.955 176.870 -0.053 0.000 1.232 79 L CA 0.868 55.651 54.840 -0.095 0.000 0.885 79 L CB 0.213 42.228 42.059 -0.074 0.000 1.131 79 L HN 0.436 nan 8.230 nan 0.000 0.498 80 E N 1.271 121.452 120.200 -0.031 0.000 2.378 80 E HA 0.178 4.528 4.350 -0.000 0.000 0.265 80 E C -0.039 176.575 176.600 0.024 0.000 0.932 80 E CA -0.903 55.495 56.400 -0.004 0.000 0.795 80 E CB 1.550 31.250 29.700 -0.000 0.000 1.296 80 E HN 0.454 nan 8.360 nan 0.000 0.438 81 Q N 0.568 120.384 119.800 0.026 0.000 2.152 81 Q HA -0.206 4.134 4.340 -0.000 0.000 0.206 81 Q C 1.224 177.258 176.000 0.056 0.000 0.985 81 Q CA 1.667 57.492 55.803 0.036 0.000 0.863 81 Q CB -0.049 28.706 28.738 0.028 0.000 0.904 81 Q HN 0.452 nan 8.270 nan 0.000 0.422 82 E N 0.641 120.879 120.200 0.064 0.000 2.401 82 E HA -0.117 4.233 4.350 -0.000 0.000 0.199 82 E C 0.911 177.593 176.600 0.135 0.000 1.023 82 E CA 0.711 57.164 56.400 0.088 0.000 0.859 82 E CB -0.039 29.714 29.700 0.089 0.000 0.780 82 E HN 0.318 nan 8.360 nan 0.000 0.523 83 D N -0.283 120.205 120.400 0.146 0.000 2.340 83 D HA 0.031 4.671 4.640 -0.000 0.000 0.220 83 D C 0.215 176.668 176.300 0.255 0.000 1.039 83 D CA 0.053 54.200 54.000 0.246 0.000 0.866 83 D CB 0.189 41.097 40.800 0.180 0.000 0.913 83 D HN 0.237 nan 8.370 nan 0.000 0.523 84 I N 1.637 122.296 120.570 0.148 0.000 2.578 84 I HA 0.154 4.324 4.170 -0.000 0.000 0.286 84 I C 0.598 176.760 176.117 0.076 0.000 1.126 84 I CA 0.224 61.592 61.300 0.114 0.000 1.380 84 I CB 0.152 38.193 38.000 0.068 0.000 1.408 84 I HN -0.074 nan 8.210 nan 0.000 0.532 85 A N 4.503 127.351 122.820 0.046 0.000 2.438 85 A HA 0.649 4.969 4.320 -0.000 0.000 0.301 85 A C -0.755 176.689 177.584 -0.233 0.000 1.101 85 A CA -0.652 51.306 52.037 -0.131 0.000 0.621 85 A CB 1.035 19.864 19.000 -0.285 0.000 1.350 85 A HN 0.392 nan 8.150 nan 0.000 0.496 86 T N 1.057 115.417 114.554 -0.324 0.000 2.794 86 T HA 0.621 4.971 4.350 -0.000 0.000 0.280 86 T C -1.392 172.959 174.700 -0.582 0.000 0.987 86 T CA 0.293 62.180 62.100 -0.355 0.000 0.993 86 T CB 0.289 68.985 68.868 -0.287 0.000 0.939 86 T HN 0.345 nan 8.240 nan 0.000 0.449 87 Y N 2.048 122.238 120.300 -0.183 0.000 2.341 87 Y HA 0.616 5.166 4.550 0.000 0.000 0.337 87 Y C -0.379 175.494 175.900 -0.045 0.000 1.014 87 Y CA -1.140 56.977 58.100 0.029 0.000 1.111 87 Y CB 0.981 39.518 38.460 0.127 0.000 1.194 87 Y HN 0.541 nan 8.280 nan 0.000 0.462 88 F N 2.112 122.363 119.950 0.502 0.000 2.551 88 F HA 0.598 5.125 4.527 -0.000 0.000 0.316 88 F C -0.097 175.898 175.800 0.325 0.000 1.089 88 F CA -1.201 57.039 58.000 0.400 0.000 0.915 88 F CB 1.287 40.484 39.000 0.328 0.000 1.186 88 F HN 0.556 nan 8.300 nan 0.000 0.456 89 c N 1.749 120.434 118.600 0.141 0.000 2.399 89 c HA 0.870 5.440 4.570 -0.000 0.000 0.348 89 c C -0.733 173.286 174.090 -0.118 0.000 1.183 89 c CA -0.544 55.496 56.329 -0.481 0.000 2.023 89 c CB 1.591 43.383 42.510 -1.196 0.000 2.361 89 c HN 0.882 nan 8.230 nan 0.000 0.521 90 Q N 1.565 121.194 119.800 -0.285 0.000 2.309 90 Q HA 0.419 4.759 4.340 -0.000 0.000 0.273 90 Q C -1.580 174.194 176.000 -0.377 0.000 1.040 90 Q CA -0.013 55.563 55.803 -0.378 0.000 0.834 90 Q CB 2.297 30.691 28.738 -0.572 0.000 1.345 90 Q HN 0.999 nan 8.270 nan 0.000 0.414 91 Q N 0.920 120.532 119.800 -0.312 0.000 2.235 91 Q HA 0.688 5.028 4.340 -0.000 0.000 0.250 91 Q C 0.128 176.006 176.000 -0.203 0.000 0.909 91 Q CA -0.203 55.467 55.803 -0.223 0.000 0.910 91 Q CB 1.479 30.150 28.738 -0.112 0.000 1.223 91 Q HN 0.692 nan 8.270 nan 0.000 0.432 92 G N 1.665 110.325 108.800 -0.233 0.000 4.144 92 G HA2 0.031 3.991 3.960 -0.000 0.000 0.297 92 G HA3 0.031 3.991 3.960 -0.000 0.000 0.297 92 G C 0.183 174.896 174.900 -0.311 0.000 1.090 92 G CA -0.192 44.559 45.100 -0.581 0.000 0.870 92 G HN 0.678 nan 8.290 nan 0.000 0.532 93 N N 0.324 119.056 118.700 0.054 0.000 2.278 93 N HA 0.046 4.785 4.740 -0.000 0.000 0.181 93 N C 0.459 176.103 175.510 0.223 0.000 1.023 93 N CA 1.023 54.128 53.050 0.092 0.000 0.862 93 N CB 0.598 39.191 38.487 0.176 0.000 1.003 93 N HN 0.079 nan 8.380 nan 0.000 0.431 94 T N 0.487 115.229 114.554 0.313 0.000 2.886 94 T HA 0.401 4.751 4.350 -0.000 0.000 0.292 94 T C -0.563 174.119 174.700 -0.031 0.000 1.012 94 T CA -0.691 61.495 62.100 0.143 0.000 0.982 94 T CB 1.869 70.769 68.868 0.053 0.000 1.018 94 T HN -0.004 nan 8.240 nan 0.000 0.451 95 L N 4.414 125.399 121.223 -0.397 0.000 2.426 95 L HA 0.341 4.681 4.340 -0.000 0.000 0.271 95 L C -1.492 175.193 176.870 -0.308 0.000 1.169 95 L CA -1.614 52.820 54.840 -0.676 0.000 0.836 95 L CB 0.322 41.962 42.059 -0.699 0.000 1.112 95 L HN 0.406 nan 8.230 nan 0.000 0.465 96 P HA 0.031 nan 4.420 nan 0.000 0.278 96 P C -1.040 176.152 177.300 -0.180 0.000 1.238 96 P CA -0.553 62.341 63.100 -0.342 0.000 0.794 96 P CB 0.454 32.048 31.700 -0.177 0.000 0.955 97 W N 1.530 122.780 121.300 -0.084 0.000 2.193 97 W HA 0.228 4.888 4.660 0.000 0.000 0.338 97 W C 0.877 177.301 176.519 -0.157 0.000 1.310 97 W CA -0.352 56.901 57.345 -0.152 0.000 1.243 97 W CB 0.301 29.649 29.460 -0.187 0.000 1.165 97 W HN 0.334 nan 8.180 nan 0.000 0.566 98 T N -0.234 114.337 114.554 0.030 0.000 2.903 98 T HA 0.692 5.042 4.350 -0.000 0.000 0.299 98 T C -1.063 173.523 174.700 -0.189 0.000 1.093 98 T CA -1.015 61.082 62.100 -0.005 0.000 1.002 98 T CB 1.496 70.393 68.868 0.048 0.000 1.127 98 T HN 0.190 nan 8.240 nan 0.000 0.488 99 F N 0.557 120.520 119.950 0.022 0.000 2.556 99 F HA 0.785 5.312 4.527 0.000 0.000 0.327 99 F C 0.787 176.621 175.800 0.057 0.000 1.059 99 F CA -1.016 56.996 58.000 0.019 0.000 0.953 99 F CB 1.752 40.730 39.000 -0.037 0.000 1.227 99 F HN 0.978 nan 8.300 nan 0.000 0.478 100 A N 0.546 123.551 122.820 0.309 0.000 2.239 100 A HA 0.565 4.884 4.320 -0.000 0.000 0.303 100 A C 1.280 179.067 177.584 0.338 0.000 1.114 100 A CA 0.004 52.185 52.037 0.240 0.000 0.871 100 A CB -0.167 18.934 19.000 0.169 0.000 1.201 100 A HN 0.985 nan 8.150 nan 0.000 0.506 101 G N -1.241 107.711 108.800 0.253 0.000 2.848 101 G HA2 0.478 4.438 3.960 -0.000 0.000 0.208 101 G HA3 0.478 4.438 3.960 -0.000 0.000 0.208 101 G C 0.946 175.992 174.900 0.243 0.000 1.152 101 G CA 0.936 46.193 45.100 0.262 0.000 0.789 101 G HN 2.226 nan 8.290 nan 0.000 0.531 102 G N -1.582 107.295 108.800 0.127 0.000 2.712 102 G HA2 0.089 4.049 3.960 -0.000 0.000 0.686 102 G HA3 0.089 4.049 3.960 -0.000 0.000 0.686 102 G C -0.527 174.272 174.900 -0.169 0.000 1.321 102 G CA -0.336 44.534 45.100 -0.383 0.000 0.813 102 G HN 0.644 nan 8.290 nan 0.000 0.599 103 T N 1.518 115.977 114.554 -0.158 0.000 2.847 103 T HA 0.517 4.867 4.350 -0.000 0.000 0.291 103 T C 0.064 174.759 174.700 -0.009 0.000 0.998 103 T CA -0.556 61.540 62.100 -0.007 0.000 0.967 103 T CB 1.570 70.498 68.868 0.099 0.000 0.954 103 T HN 0.733 nan 8.240 nan 0.000 0.441 104 K N 3.284 123.675 120.400 -0.015 0.000 2.276 104 K HA 0.487 4.807 4.320 -0.000 0.000 0.285 104 K C -0.937 175.701 176.600 0.064 0.000 1.062 104 K CA -0.843 55.444 56.287 0.001 0.000 0.918 104 K CB 0.261 32.756 32.500 -0.009 0.000 1.055 104 K HN 0.408 nan 8.250 nan 0.000 0.477 105 L N 4.166 125.461 121.223 0.121 0.000 2.272 105 L HA 0.411 4.751 4.340 -0.000 0.000 0.289 105 L C -0.846 176.080 176.870 0.094 0.000 1.032 105 L CA 0.229 55.150 54.840 0.135 0.000 0.810 105 L CB 1.062 43.271 42.059 0.249 0.000 1.205 105 L HN 0.729 nan 8.230 nan 0.000 0.422 106 E N 5.882 126.118 120.200 0.059 0.000 2.183 106 E HA 0.580 4.930 4.350 -0.000 0.000 0.271 106 E C -0.859 175.763 176.600 0.036 0.000 0.919 106 E CA -0.530 55.896 56.400 0.043 0.000 0.781 106 E CB 2.287 32.005 29.700 0.030 0.000 1.140 106 E HN 0.553 nan 8.360 nan 0.000 0.402 107 I N 0.000 120.590 120.570 0.033 0.000 2.984 107 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 107 I CA 0.000 61.313 61.300 0.022 0.000 1.566 107 I CB 0.000 38.016 38.000 0.026 0.000 1.214 107 I HN 0.000 nan 8.210 nan 0.000 0.494