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 1kj2_1_D DATA FIRST_RESID 1 DATA SEQUENCE QQVRQSPQSL TVWEGETAIL NcSYEDSTFN YFPWYQQFPG EGPALLISIR DATA SEQUENCE SVSDKKEDGX RFTIFFNKRE KKLSLHITDS QPGDSATYFc AARYQGGXXX DATA SEQUENCE RXALIFGTGT TVSVSP 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.073 176.000 0.122 0.000 1.003 1 Q CA 0.000 55.858 55.803 0.092 0.000 1.022 1 Q CB 0.000 28.784 28.738 0.076 0.000 1.108 2 Q N 1.448 121.348 119.800 0.166 0.000 2.354 2 Q HA 0.286 4.605 4.340 -0.034 0.000 0.203 2 Q C -0.202 176.004 176.000 0.343 0.000 0.933 2 Q CA 1.298 57.248 55.803 0.245 0.000 0.901 2 Q CB 1.662 30.585 28.738 0.309 0.000 1.007 2 Q HN 0.265 nan 8.270 nan 0.000 0.495 3 V N 1.781 121.860 119.914 0.275 0.000 2.614 3 V HA 0.434 4.534 4.120 -0.034 0.000 0.281 3 V C -1.998 174.209 176.094 0.188 0.000 1.031 3 V CA -0.846 61.633 62.300 0.297 0.000 0.899 3 V CB 1.120 33.121 31.823 0.298 0.000 1.037 3 V HN 0.229 nan 8.190 nan 0.000 0.456 4 R N 5.707 126.306 120.500 0.164 0.000 2.246 4 R HA 0.571 4.891 4.340 -0.034 0.000 0.332 4 R C -0.324 176.039 176.300 0.105 0.000 0.974 4 R CA -0.599 55.569 56.100 0.114 0.000 0.837 4 R CB 1.578 31.932 30.300 0.090 0.000 1.145 4 R HN 0.863 nan 8.270 nan 0.000 0.467 5 Q N 1.522 121.370 119.800 0.079 0.000 2.166 5 Q HA 0.665 4.984 4.340 -0.034 0.000 0.226 5 Q C -0.582 175.460 176.000 0.070 0.000 0.989 5 Q CA -0.930 54.922 55.803 0.082 0.000 0.966 5 Q CB 1.472 30.229 28.738 0.032 0.000 1.173 5 Q HN 0.772 nan 8.270 nan 0.000 0.509 6 S N -1.658 114.094 115.700 0.086 0.000 2.622 6 S HA 0.464 4.913 4.470 -0.034 0.000 0.275 6 S C -3.059 171.583 174.600 0.071 0.000 1.112 6 S CA -1.099 57.138 58.200 0.061 0.000 0.837 6 S CB 1.185 64.414 63.200 0.049 0.000 1.082 6 S HN 0.639 nan 8.310 nan 0.000 0.456 7 P HA 0.267 nan 4.420 nan 0.000 0.276 7 P C 0.206 177.514 177.300 0.013 0.000 1.261 7 P CA -0.352 62.761 63.100 0.022 0.000 0.800 7 P CB 0.557 32.263 31.700 0.009 0.000 1.066 8 Q N -0.642 119.157 119.800 -0.002 0.000 2.311 8 Q HA 0.115 4.435 4.340 -0.034 0.000 0.203 8 Q C 0.262 176.244 176.000 -0.030 0.000 0.954 8 Q CA 0.577 56.367 55.803 -0.022 0.000 0.885 8 Q CB -0.086 28.639 28.738 -0.022 0.000 0.963 8 Q HN 0.180 nan 8.270 nan 0.000 0.471 9 S N 0.367 116.054 115.700 -0.021 0.000 2.532 9 S HA 0.700 5.149 4.470 -0.034 0.000 0.301 9 S C -1.416 173.168 174.600 -0.027 0.000 1.083 9 S CA -0.793 57.390 58.200 -0.028 0.000 1.025 9 S CB 1.799 64.982 63.200 -0.029 0.000 1.056 9 S HN 0.289 nan 8.310 nan 0.000 0.494 10 L N 2.101 123.302 121.223 -0.037 0.000 2.614 10 L HA 0.531 4.851 4.340 -0.034 0.000 0.264 10 L C -1.007 175.808 176.870 -0.092 0.000 0.940 10 L CA 0.204 55.013 54.840 -0.052 0.000 0.903 10 L CB 2.046 44.098 42.059 -0.013 0.000 1.306 10 L HN 0.639 nan 8.230 nan 0.000 0.410 11 T N 3.944 118.403 114.554 -0.157 0.000 2.792 11 T HA 0.775 5.105 4.350 -0.034 0.000 0.280 11 T C -1.463 172.961 174.700 -0.460 0.000 0.990 11 T CA -0.248 61.709 62.100 -0.239 0.000 0.960 11 T CB 1.308 70.050 68.868 -0.209 0.000 0.939 11 T HN 0.508 nan 8.240 nan 0.000 0.439 12 V N 5.493 125.105 119.914 -0.504 0.000 3.012 12 V HA 0.616 4.716 4.120 -0.034 0.000 0.307 12 V C -0.834 174.925 176.094 -0.558 0.000 1.166 12 V CA -0.974 60.829 62.300 -0.828 0.000 0.974 12 V CB 1.720 33.307 31.823 -0.394 0.000 1.040 12 V HN 0.914 nan 8.190 nan 0.000 0.428 13 W N 1.937 123.250 121.300 0.021 0.000 1.624 13 W HA 0.317 4.957 4.660 -0.033 0.000 0.380 13 W C 0.571 177.104 176.519 0.024 0.000 1.766 13 W CA -0.079 57.278 57.345 0.019 0.000 1.952 13 W CB 0.154 29.621 29.460 0.012 0.000 1.468 13 W HN 0.703 nan 8.180 nan 0.000 0.784 14 E N -0.504 119.867 120.200 0.285 0.000 2.250 14 E HA 0.376 4.705 4.350 -0.034 0.000 0.269 14 E C 0.624 177.321 176.600 0.161 0.000 1.018 14 E CA -0.062 56.439 56.400 0.169 0.000 0.873 14 E CB 1.062 30.832 29.700 0.116 0.000 1.134 14 E HN 0.599 nan 8.360 nan 0.000 0.403 15 G N 2.733 111.599 108.800 0.112 0.000 2.356 15 G HA2 -0.234 3.706 3.960 -0.034 0.000 0.296 15 G HA3 -0.234 3.706 3.960 -0.034 0.000 0.296 15 G C -0.247 174.718 174.900 0.108 0.000 1.022 15 G CA 0.762 45.910 45.100 0.081 0.000 0.961 15 G HN 0.455 nan 8.290 nan 0.000 0.510 16 E N -0.944 119.358 120.200 0.169 0.000 2.393 16 E HA 0.559 4.889 4.350 -0.034 0.000 0.265 16 E C -0.257 176.456 176.600 0.188 0.000 0.941 16 E CA -0.652 55.895 56.400 0.245 0.000 0.801 16 E CB 1.083 31.140 29.700 0.594 0.000 1.313 16 E HN 0.034 nan 8.360 nan 0.000 0.435 17 T N 1.031 115.708 114.554 0.205 0.000 2.738 17 T HA 0.516 4.846 4.350 -0.034 0.000 0.298 17 T C -0.183 174.557 174.700 0.068 0.000 0.962 17 T CA -0.407 61.761 62.100 0.113 0.000 0.972 17 T CB 0.495 69.412 68.868 0.083 0.000 0.928 17 T HN 0.446 nan 8.240 nan 0.000 0.474 18 A N 4.134 126.966 122.820 0.020 0.000 2.310 18 A HA 0.770 5.069 4.320 -0.034 0.000 0.299 18 A C -0.114 177.392 177.584 -0.130 0.000 1.147 18 A CA -0.629 51.396 52.037 -0.020 0.000 0.818 18 A CB 0.264 19.289 19.000 0.042 0.000 1.096 18 A HN 0.888 nan 8.150 nan 0.000 0.495 19 I N 3.134 123.617 120.570 -0.145 0.000 2.542 19 I HA 0.155 4.304 4.170 -0.034 0.000 0.278 19 I C -1.453 174.618 176.117 -0.076 0.000 1.069 19 I CA -0.385 60.759 61.300 -0.260 0.000 1.100 19 I CB 1.322 39.114 38.000 -0.347 0.000 1.204 19 I HN 0.377 nan 8.210 nan 0.000 0.470 20 L N 5.922 127.149 121.223 0.007 0.000 2.276 20 L HA 0.407 4.727 4.340 -0.034 0.000 0.286 20 L C 0.140 177.165 176.870 0.258 0.000 1.061 20 L CA -0.093 54.855 54.840 0.180 0.000 0.807 20 L CB 0.215 42.495 42.059 0.369 0.000 1.177 20 L HN 0.406 nan 8.230 nan 0.000 0.429 21 N N 1.214 120.055 118.700 0.235 0.000 2.489 21 N HA 0.662 5.381 4.740 -0.034 0.000 0.284 21 N C -0.810 174.898 175.510 0.329 0.000 1.158 21 N CA -0.428 52.770 53.050 0.247 0.000 0.965 21 N CB 1.702 40.270 38.487 0.135 0.000 1.195 21 N HN 0.656 nan 8.380 nan 0.000 0.506 22 c N 0.019 118.824 118.600 0.341 0.000 3.236 22 c HA 0.872 5.421 4.570 -0.034 0.000 0.312 22 c C -1.312 172.933 174.090 0.258 0.000 1.374 22 c CA -0.232 56.277 56.329 0.301 0.000 1.455 22 c CB 0.849 43.603 42.510 0.407 0.000 1.834 22 c HN 0.900 nan 8.230 nan 0.000 0.460 23 S N 1.421 117.282 115.700 0.268 0.000 2.578 23 S HA 0.661 5.110 4.470 -0.034 0.000 0.285 23 S C -1.350 173.445 174.600 0.325 0.000 1.126 23 S CA -0.554 57.779 58.200 0.222 0.000 0.878 23 S CB 0.582 63.828 63.200 0.078 0.000 1.091 23 S HN 1.672 nan 8.310 nan 0.000 0.450 24 Y N 0.405 120.816 120.300 0.185 0.000 2.698 24 Y HA 0.911 5.443 4.550 -0.031 0.000 0.332 24 Y C 0.793 176.739 175.900 0.076 0.000 1.119 24 Y CA -0.980 57.258 58.100 0.230 0.000 1.109 24 Y CB 0.943 39.713 38.460 0.516 0.000 1.308 24 Y HN 0.677 nan 8.280 nan 0.000 0.499 25 E N -0.396 119.863 120.200 0.098 0.000 2.514 25 E HA 0.107 4.436 4.350 -0.034 0.000 0.215 25 E C -1.050 175.458 176.600 -0.153 0.000 0.946 25 E CA 0.090 56.447 56.400 -0.072 0.000 1.038 25 E CB 0.475 30.163 29.700 -0.019 0.000 1.069 25 E HN 0.575 nan 8.360 nan 0.000 0.503 26 D N -0.010 120.185 120.400 -0.342 0.000 2.412 26 D HA 0.069 4.689 4.640 -0.034 0.000 0.224 26 D C 0.567 176.727 176.300 -0.234 0.000 1.093 26 D CA -0.014 53.656 54.000 -0.550 0.000 0.850 26 D CB 1.259 41.343 40.800 -1.193 0.000 1.046 26 D HN 0.062 nan 8.370 nan 0.000 0.507 27 S N 1.556 117.246 115.700 -0.017 0.000 2.469 27 S HA -0.137 4.312 4.470 -0.034 0.000 0.238 27 S C 1.714 176.428 174.600 0.190 0.000 0.998 27 S CA 0.692 58.989 58.200 0.163 0.000 0.957 27 S CB -0.091 63.152 63.200 0.071 0.000 0.764 27 S HN 0.436 nan 8.310 nan 0.000 0.514 28 T N 1.658 116.255 114.554 0.072 0.000 2.995 28 T HA 0.194 4.524 4.350 -0.034 0.000 0.269 28 T C 0.311 175.210 174.700 0.332 0.000 1.091 28 T CA 0.018 62.191 62.100 0.120 0.000 1.128 28 T CB -0.462 68.372 68.868 -0.057 0.000 0.891 28 T HN 0.471 nan 8.240 nan 0.000 0.492 29 F N 3.177 123.245 119.950 0.196 0.000 2.602 29 F HA 0.002 4.515 4.527 -0.025 0.000 0.385 29 F C 1.645 177.487 175.800 0.072 0.000 1.063 29 F CA -0.203 57.823 58.000 0.043 0.000 1.233 29 F CB 0.302 39.217 39.000 -0.141 0.000 1.067 29 F HN 0.356 nan 8.300 nan 0.000 0.564 30 N N 2.476 121.236 118.700 0.100 0.000 2.166 30 N HA -0.016 4.703 4.740 -0.034 0.000 0.213 30 N C -0.771 174.764 175.510 0.040 0.000 1.222 30 N CA -0.276 52.848 53.050 0.124 0.000 0.900 30 N CB 0.524 39.081 38.487 0.116 0.000 1.055 30 N HN 0.471 nan 8.380 nan 0.000 0.515 31 Y N 0.864 120.877 120.300 -0.478 0.000 2.373 31 Y HA 0.480 5.004 4.550 -0.044 0.000 0.336 31 Y C -1.909 173.504 175.900 -0.810 0.000 0.979 31 Y CA -1.915 55.931 58.100 -0.424 0.000 1.080 31 Y CB 1.096 39.371 38.460 -0.308 0.000 1.190 31 Y HN -0.059 nan 8.280 nan 0.000 0.446 32 F N 7.933 127.529 119.950 -0.591 0.000 2.564 32 F HA 0.422 4.934 4.527 -0.025 0.000 0.361 32 F C -2.507 173.004 175.800 -0.481 0.000 1.161 32 F CA -2.236 55.485 58.000 -0.465 0.000 1.198 32 F CB 1.140 40.066 39.000 -0.123 0.000 1.424 32 F HN 0.257 nan 8.300 nan 0.000 0.517 33 P HA 0.111 nan 4.420 nan 0.000 0.286 33 P C -1.090 176.185 177.300 -0.042 0.000 1.269 33 P CA -0.289 62.578 63.100 -0.389 0.000 0.787 33 P CB 1.001 32.410 31.700 -0.485 0.000 0.920 34 W N 3.347 124.564 121.300 -0.138 0.000 2.329 34 W HA 0.365 5.009 4.660 -0.027 0.000 0.312 34 W C -0.257 176.262 176.519 0.001 0.000 1.054 34 W CA 0.190 57.551 57.345 0.027 0.000 1.245 34 W CB 0.673 30.122 29.460 -0.019 0.000 1.255 34 W HN 0.330 nan 8.180 nan 0.000 0.436 35 Y N 1.481 121.932 120.300 0.252 0.000 2.403 35 Y HA 0.375 4.912 4.550 -0.021 0.000 0.323 35 Y C 0.341 176.431 175.900 0.315 0.000 1.226 35 Y CA -0.942 57.301 58.100 0.238 0.000 1.235 35 Y CB 1.449 40.058 38.460 0.249 0.000 1.248 35 Y HN 0.284 nan 8.280 nan 0.000 0.489 36 Q N 2.326 122.331 119.800 0.341 0.000 2.330 36 Q HA 0.357 4.677 4.340 -0.034 0.000 0.269 36 Q C -1.642 174.327 176.000 -0.052 0.000 1.022 36 Q CA -0.821 55.092 55.803 0.184 0.000 0.796 36 Q CB 1.672 30.453 28.738 0.072 0.000 1.271 36 Q HN 0.764 nan 8.270 nan 0.000 0.450 37 Q N 3.641 123.371 119.800 -0.117 0.000 2.321 37 Q HA 0.432 4.752 4.340 -0.034 0.000 0.270 37 Q C -1.703 174.220 176.000 -0.128 0.000 1.032 37 Q CA -0.616 55.132 55.803 -0.092 0.000 0.784 37 Q CB 1.158 29.964 28.738 0.114 0.000 1.264 37 Q HN 0.523 nan 8.270 nan 0.000 0.448 38 F N 4.712 124.672 119.950 0.017 0.000 2.436 38 F HA 0.424 4.933 4.527 -0.031 0.000 0.340 38 F C -1.837 173.963 175.800 -0.001 0.000 1.113 38 F CA -2.765 55.232 58.000 -0.005 0.000 1.022 38 F CB 1.025 40.030 39.000 0.008 0.000 1.128 38 F HN 0.410 nan 8.300 nan 0.000 0.466 39 P HA 0.057 nan 4.420 nan 0.000 0.259 39 P C 0.800 178.149 177.300 0.082 0.000 1.163 39 P CA 1.398 64.557 63.100 0.098 0.000 0.760 39 P CB 0.439 32.175 31.700 0.059 0.000 0.762 40 G N 2.608 111.440 108.800 0.053 0.000 2.284 40 G HA2 -0.199 3.740 3.960 -0.034 0.000 0.230 40 G HA3 -0.199 3.740 3.960 -0.034 0.000 0.230 40 G C -0.082 174.843 174.900 0.041 0.000 1.021 40 G CA -0.142 44.981 45.100 0.038 0.000 0.619 40 G HN 0.570 nan 8.290 nan 0.000 0.510 41 E N 0.324 120.565 120.200 0.068 0.000 2.212 41 E HA 0.557 4.886 4.350 -0.034 0.000 0.270 41 E C 0.780 177.392 176.600 0.020 0.000 0.956 41 E CA -0.380 56.056 56.400 0.060 0.000 0.825 41 E CB 1.468 31.237 29.700 0.115 0.000 1.167 41 E HN 0.425 nan 8.360 nan 0.000 0.400 42 G N 1.540 110.339 108.800 -0.002 0.000 2.599 42 G HA2 0.288 4.228 3.960 -0.034 0.000 0.264 42 G HA3 0.288 4.228 3.960 -0.034 0.000 0.264 42 G C -2.361 172.518 174.900 -0.036 0.000 1.200 42 G CA -1.045 44.026 45.100 -0.048 0.000 0.896 42 G HN 0.264 nan 8.290 nan 0.000 0.536 43 P HA 0.368 nan 4.420 nan 0.000 0.268 43 P C -0.544 176.895 177.300 0.233 0.000 1.204 43 P CA 0.216 63.315 63.100 -0.001 0.000 0.768 43 P CB 1.166 32.680 31.700 -0.309 0.000 0.842 44 A N 3.599 126.591 122.820 0.287 0.000 2.359 44 A HA 0.489 4.789 4.320 -0.034 0.000 0.303 44 A C -0.705 176.905 177.584 0.044 0.000 1.066 44 A CA -0.865 51.287 52.037 0.192 0.000 0.730 44 A CB 0.662 19.692 19.000 0.050 0.000 1.211 44 A HN 0.562 nan 8.150 nan 0.000 0.439 45 L N 2.452 123.536 121.223 -0.231 0.000 2.640 45 L HA 0.056 4.376 4.340 -0.034 0.000 0.280 45 L C 0.682 177.410 176.870 -0.238 0.000 1.229 45 L CA 0.668 55.208 54.840 -0.501 0.000 0.919 45 L CB 0.311 42.124 42.059 -0.410 0.000 1.168 45 L HN 0.802 nan 8.230 nan 0.000 0.496 46 L N 6.606 127.699 121.223 -0.216 0.000 2.445 46 L HA 0.547 4.866 4.340 -0.034 0.000 0.207 46 L C 0.232 176.968 176.870 -0.224 0.000 1.053 46 L CA 0.661 55.361 54.840 -0.233 0.000 0.841 46 L CB 0.308 42.209 42.059 -0.264 0.000 1.074 46 L HN 0.657 nan 8.230 nan 0.000 0.479 47 I N -0.660 119.828 120.570 -0.137 0.000 2.763 47 I HA 0.391 4.540 4.170 -0.034 0.000 0.292 47 I C -1.744 174.359 176.117 -0.023 0.000 1.610 47 I CA -0.086 61.162 61.300 -0.086 0.000 1.002 47 I CB 1.901 39.831 38.000 -0.116 0.000 1.416 47 I HN 0.164 nan 8.210 nan 0.000 0.479 48 S N 6.858 122.552 115.700 -0.010 0.000 2.588 48 S HA 0.812 5.261 4.470 -0.034 0.000 0.275 48 S C -1.199 173.429 174.600 0.047 0.000 1.130 48 S CA -0.725 57.471 58.200 -0.007 0.000 0.855 48 S CB 2.297 65.491 63.200 -0.010 0.000 1.116 48 S HN 0.739 nan 8.310 nan 0.000 0.472 49 I N 0.659 121.258 120.570 0.049 0.000 2.722 49 I HA 0.505 4.654 4.170 -0.034 0.000 0.295 49 I C -0.997 175.179 176.117 0.098 0.000 1.161 49 I CA -0.910 60.419 61.300 0.048 0.000 1.032 49 I CB 2.007 39.989 38.000 -0.030 0.000 1.244 49 I HN 0.773 nan 8.210 nan 0.000 0.421 50 R N 3.509 124.058 120.500 0.082 0.000 2.500 50 R HA 0.271 4.591 4.340 -0.034 0.000 0.275 50 R C 1.367 177.611 176.300 -0.094 0.000 1.051 50 R CA 0.173 56.326 56.100 0.089 0.000 1.088 50 R CB 1.255 31.587 30.300 0.053 0.000 1.063 50 R HN 0.798 nan 8.270 nan 0.000 0.511 51 S N 0.939 116.596 115.700 -0.070 0.000 2.387 51 S HA -0.185 4.265 4.470 -0.034 0.000 0.230 51 S C 2.023 176.579 174.600 -0.073 0.000 1.035 51 S CA 1.635 59.710 58.200 -0.208 0.000 1.014 51 S CB -0.811 62.457 63.200 0.113 0.000 0.836 51 S HN 0.601 nan 8.310 nan 0.000 0.466 52 V N -0.709 119.207 119.914 0.004 0.000 2.944 52 V HA -0.018 4.082 4.120 -0.034 0.000 0.265 52 V C 1.222 177.336 176.094 0.033 0.000 1.125 52 V CA 1.192 63.515 62.300 0.038 0.000 1.145 52 V CB -1.440 30.400 31.823 0.028 0.000 0.725 52 V HN 0.459 nan 8.190 nan 0.000 0.510 53 S N 1.102 116.794 115.700 -0.013 0.000 2.623 53 S HA 0.435 4.885 4.470 -0.034 0.000 0.278 53 S C 0.744 175.402 174.600 0.097 0.000 1.148 53 S CA 0.138 58.342 58.200 0.007 0.000 1.028 53 S CB 1.009 64.187 63.200 -0.037 0.000 1.145 53 S HN 0.889 nan 8.310 nan 0.000 0.523 54 D N -0.627 119.823 120.400 0.083 0.000 2.601 54 D HA 0.132 4.752 4.640 -0.034 0.000 0.350 54 D C -0.464 175.839 176.300 0.007 0.000 1.386 54 D CA -0.149 53.944 54.000 0.155 0.000 0.929 54 D CB 0.063 40.938 40.800 0.125 0.000 1.456 54 D HN 0.353 nan 8.370 nan 0.000 0.430 55 K N 0.342 120.684 120.400 -0.097 0.000 2.594 55 K HA 0.181 4.481 4.320 -0.034 0.000 0.274 55 K C -2.075 174.387 176.600 -0.231 0.000 1.025 55 K CA -0.532 55.573 56.287 -0.304 0.000 1.010 55 K CB 1.705 33.980 32.500 -0.375 0.000 1.377 55 K HN -0.169 nan 8.250 nan 0.000 0.429 56 K N 2.990 123.236 120.400 -0.256 0.000 2.316 56 K HA 0.458 4.758 4.320 -0.034 0.000 0.251 56 K C -1.355 175.140 176.600 -0.175 0.000 0.934 56 K CA -0.467 55.724 56.287 -0.160 0.000 0.802 56 K CB 1.900 34.337 32.500 -0.106 0.000 1.171 56 K HN 0.711 nan 8.250 nan 0.000 0.426 57 E N 1.846 121.980 120.200 -0.109 0.000 2.290 57 E HA 0.181 4.510 4.350 -0.034 0.000 0.274 57 E C -1.397 175.191 176.600 -0.020 0.000 0.889 57 E CA -0.579 55.775 56.400 -0.076 0.000 0.760 57 E CB 2.125 31.770 29.700 -0.092 0.000 1.206 57 E HN 0.351 nan 8.360 nan 0.000 0.419 58 D N 2.203 122.620 120.400 0.028 0.000 2.714 58 D HA 0.343 4.962 4.640 -0.034 0.000 0.264 58 D C -0.033 176.317 176.300 0.083 0.000 1.231 58 D CA 0.373 54.412 54.000 0.065 0.000 0.802 58 D CB 0.406 41.266 40.800 0.100 0.000 1.319 58 D HN 0.770 nan 8.370 nan 0.000 0.528 62 F N 0.785 120.718 119.950 -0.027 0.000 2.382 62 F HA 0.460 4.970 4.527 -0.030 0.000 0.331 62 F C 0.243 175.996 175.800 -0.077 0.000 1.121 62 F CA 0.032 57.989 58.000 -0.070 0.000 1.183 62 F CB 1.802 40.740 39.000 -0.104 0.000 1.207 62 F HN -0.256 nan 8.300 nan 0.000 0.555 63 T N 3.247 117.853 114.554 0.086 0.000 3.755 63 T HA 0.316 4.646 4.350 -0.034 0.000 0.327 63 T C -0.439 174.209 174.700 -0.086 0.000 0.801 63 T CA -0.573 61.506 62.100 -0.036 0.000 1.026 63 T CB 0.214 69.089 68.868 0.012 0.000 1.040 63 T HN 0.303 nan 8.240 nan 0.000 0.470 64 I N 2.551 122.997 120.570 -0.206 0.000 2.696 64 I HA 0.438 4.588 4.170 -0.034 0.000 0.284 64 I C -0.400 175.584 176.117 -0.222 0.000 1.129 64 I CA -0.139 61.038 61.300 -0.204 0.000 1.410 64 I CB 0.600 38.478 38.000 -0.203 0.000 1.399 64 I HN 0.460 nan 8.210 nan 0.000 0.579 65 F N 4.465 124.377 119.950 -0.063 0.000 2.556 65 F HA 0.478 4.984 4.527 -0.035 0.000 0.314 65 F C -0.452 175.416 175.800 0.112 0.000 1.106 65 F CA -0.518 57.474 58.000 -0.014 0.000 0.911 65 F CB 1.872 40.817 39.000 -0.093 0.000 1.190 65 F HN 0.175 nan 8.300 nan 0.000 0.448 66 F N 3.494 123.493 119.950 0.081 0.000 2.546 66 F HA 0.502 5.009 4.527 -0.034 0.000 0.320 66 F C -0.729 175.106 175.800 0.058 0.000 1.076 66 F CA -0.853 57.170 58.000 0.038 0.000 0.928 66 F CB 1.539 40.526 39.000 -0.022 0.000 1.189 66 F HN 0.377 nan 8.300 nan 0.000 0.465 67 N N 4.925 123.097 118.700 -0.879 0.000 2.707 67 N HA 0.106 4.825 4.740 -0.034 0.000 0.249 67 N C 0.399 175.513 175.510 -0.660 0.000 1.299 67 N CA -0.117 52.625 53.050 -0.515 0.000 0.769 67 N CB 1.111 39.436 38.487 -0.270 0.000 1.236 67 N HN 0.660 nan 8.380 nan 0.000 0.524 68 K N 1.766 121.878 120.400 -0.481 0.000 2.015 68 K HA -0.074 4.225 4.320 -0.034 0.000 0.216 68 K C 1.708 178.251 176.600 -0.096 0.000 1.052 68 K CA 1.808 58.027 56.287 -0.113 0.000 0.937 68 K CB 0.094 32.713 32.500 0.198 0.000 0.719 68 K HN 0.420 nan 8.250 nan 0.000 0.446 69 R N 0.113 120.567 120.500 -0.076 0.000 2.103 69 R HA -0.151 4.168 4.340 -0.034 0.000 0.242 69 R C 2.215 178.445 176.300 -0.116 0.000 1.142 69 R CA 2.067 58.126 56.100 -0.068 0.000 0.960 69 R CB -0.213 30.060 30.300 -0.046 0.000 0.858 69 R HN 0.418 nan 8.270 nan 0.000 0.439 70 E N 0.083 120.187 120.200 -0.160 0.000 2.318 70 E HA -0.024 4.306 4.350 -0.034 0.000 0.193 70 E C -0.183 176.254 176.600 -0.272 0.000 0.998 70 E CA 0.126 56.420 56.400 -0.176 0.000 0.859 70 E CB 0.310 29.922 29.700 -0.146 0.000 0.812 70 E HN 0.146 nan 8.360 nan 0.000 0.492 71 K N 0.906 121.076 120.400 -0.384 0.000 3.181 71 K HA -0.137 4.163 4.320 -0.034 0.000 0.269 71 K C -0.486 175.783 176.600 -0.552 0.000 1.097 71 K CA 0.338 56.184 56.287 -0.735 0.000 0.783 71 K CB -0.894 31.089 32.500 -0.863 0.000 1.267 71 K HN -0.074 nan 8.250 nan 0.000 0.484 72 K N 1.500 121.699 120.400 -0.335 0.000 2.427 72 K HA 0.519 4.818 4.320 -0.034 0.000 0.252 72 K C -1.248 175.301 176.600 -0.086 0.000 0.931 72 K CA -0.728 55.480 56.287 -0.132 0.000 0.793 72 K CB 1.381 33.817 32.500 -0.106 0.000 1.211 72 K HN 0.073 nan 8.250 nan 0.000 0.426 73 L N 1.015 122.315 121.223 0.128 0.000 2.235 73 L HA 0.629 4.948 4.340 -0.034 0.000 0.260 73 L C -0.540 176.508 176.870 0.296 0.000 1.025 73 L CA -0.543 54.447 54.840 0.250 0.000 0.836 73 L CB 1.818 44.151 42.059 0.457 0.000 1.395 73 L HN 0.902 nan 8.230 nan 0.000 0.443 74 S N 0.330 116.207 115.700 0.295 0.000 2.583 74 S HA 0.536 4.986 4.470 -0.034 0.000 0.294 74 S C -1.685 172.932 174.600 0.030 0.000 1.121 74 S CA -0.694 57.634 58.200 0.214 0.000 0.910 74 S CB 0.760 64.085 63.200 0.207 0.000 1.102 74 S HN 0.571 nan 8.310 nan 0.000 0.451 75 L N 2.992 124.025 121.223 -0.316 0.000 2.295 75 L HA 0.754 5.073 4.340 -0.034 0.000 0.285 75 L C -1.196 175.665 176.870 -0.016 0.000 1.035 75 L CA 0.122 54.676 54.840 -0.477 0.000 0.806 75 L CB 0.700 42.030 42.059 -1.215 0.000 1.214 75 L HN 0.926 nan 8.230 nan 0.000 0.426 76 H N 5.590 124.618 119.070 -0.070 0.000 2.595 76 H HA 0.489 5.024 4.556 -0.035 0.000 0.313 76 H C -0.601 174.738 175.328 0.017 0.000 1.023 76 H CA -0.347 55.705 56.048 0.007 0.000 1.218 76 H CB 1.104 30.923 29.762 0.095 0.000 1.403 76 H HN 0.515 nan 8.280 nan 0.000 0.477 77 I N 3.335 123.948 120.570 0.072 0.000 2.395 77 I HA 0.097 4.247 4.170 -0.034 0.000 0.282 77 I C 0.768 176.903 176.117 0.030 0.000 1.107 77 I CA -0.320 61.016 61.300 0.061 0.000 1.210 77 I CB 0.445 38.517 38.000 0.120 0.000 1.456 77 I HN 0.466 nan 8.210 nan 0.000 0.504 78 T N 2.491 117.053 114.554 0.013 0.000 2.828 78 T HA 0.034 4.364 4.350 -0.034 0.000 0.290 78 T C 0.604 175.298 174.700 -0.011 0.000 1.019 78 T CA 0.198 62.312 62.100 0.024 0.000 1.031 78 T CB 0.526 69.413 68.868 0.032 0.000 1.001 78 T HN 0.803 nan 8.240 nan 0.000 0.531 79 D N 1.798 122.210 120.400 0.019 0.000 2.740 79 D HA -0.158 4.461 4.640 -0.034 0.000 0.231 79 D C 0.253 176.563 176.300 0.017 0.000 1.194 79 D CA 0.712 54.720 54.000 0.014 0.000 0.673 79 D CB -1.022 39.767 40.800 -0.018 0.000 0.995 79 D HN 0.504 nan 8.370 nan 0.000 0.411 80 S N 0.794 116.531 115.700 0.062 0.000 2.816 80 S HA 0.086 4.536 4.470 -0.034 0.000 0.250 80 S C 0.381 175.030 174.600 0.080 0.000 1.422 80 S CA 0.136 58.386 58.200 0.083 0.000 0.976 80 S CB 0.465 63.734 63.200 0.116 0.000 0.939 80 S HN 0.553 nan 8.310 nan 0.000 0.567 81 Q N 0.127 119.991 119.800 0.107 0.000 2.507 81 Q HA 0.211 4.531 4.340 -0.034 0.000 0.248 81 Q C -3.043 173.021 176.000 0.107 0.000 0.941 81 Q CA -1.229 54.633 55.803 0.099 0.000 1.003 81 Q CB 2.045 30.840 28.738 0.095 0.000 1.517 81 Q HN 0.235 nan 8.270 nan 0.000 0.443 82 P HA 0.125 nan 4.420 nan 0.000 0.268 82 P C 0.341 177.674 177.300 0.056 0.000 1.282 82 P CA 0.881 64.016 63.100 0.058 0.000 0.880 82 P CB 0.297 32.019 31.700 0.037 0.000 0.971 83 G N 2.811 111.657 108.800 0.078 0.000 3.272 83 G HA2 -0.117 3.823 3.960 -0.034 0.000 0.219 83 G HA3 -0.117 3.823 3.960 -0.034 0.000 0.219 83 G C 0.411 175.452 174.900 0.235 0.000 0.952 83 G CA -0.327 44.812 45.100 0.065 0.000 0.833 83 G HN 0.366 nan 8.290 nan 0.000 0.608 84 D N 1.119 121.689 120.400 0.283 0.000 2.431 84 D HA 0.297 4.916 4.640 -0.034 0.000 0.213 84 D C 0.626 177.146 176.300 0.366 0.000 1.130 84 D CA 0.148 54.411 54.000 0.439 0.000 0.834 84 D CB 0.797 41.853 40.800 0.426 0.000 0.985 84 D HN 0.172 nan 8.370 nan 0.000 0.504 85 S N 0.930 116.773 115.700 0.238 0.000 2.405 85 S HA 0.657 5.106 4.470 -0.034 0.000 0.291 85 S C 0.196 174.888 174.600 0.153 0.000 1.137 85 S CA -0.370 57.908 58.200 0.130 0.000 1.061 85 S CB 0.968 64.203 63.200 0.058 0.000 1.001 85 S HN 0.317 nan 8.310 nan 0.000 0.507 86 A N 3.221 126.020 122.820 -0.036 0.000 2.588 86 A HA 0.790 5.090 4.320 -0.034 0.000 0.309 86 A C -0.803 176.544 177.584 -0.394 0.000 1.173 86 A CA -0.918 51.055 52.037 -0.108 0.000 0.631 86 A CB 0.565 19.494 19.000 -0.119 0.000 1.364 86 A HN 0.447 nan 8.150 nan 0.000 0.526 87 T N 1.058 115.391 114.554 -0.368 0.000 2.767 87 T HA 0.589 4.918 4.350 -0.034 0.000 0.284 87 T C -1.583 172.855 174.700 -0.436 0.000 0.973 87 T CA 0.276 62.152 62.100 -0.373 0.000 0.996 87 T CB 0.263 68.994 68.868 -0.228 0.000 0.927 87 T HN 0.322 nan 8.240 nan 0.000 0.456 88 Y N 2.448 122.657 120.300 -0.152 0.000 2.369 88 Y HA 0.490 5.018 4.550 -0.037 0.000 0.337 88 Y C -0.349 175.454 175.900 -0.162 0.000 0.961 88 Y CA -1.786 56.311 58.100 -0.004 0.000 1.186 88 Y CB 0.303 38.875 38.460 0.187 0.000 1.139 88 Y HN 0.558 nan 8.280 nan 0.000 0.494 89 F N 2.102 122.174 119.950 0.203 0.000 2.408 89 F HA 0.400 4.918 4.527 -0.014 0.000 0.344 89 F C 0.249 175.946 175.800 -0.172 0.000 1.112 89 F CA -0.787 57.244 58.000 0.052 0.000 1.096 89 F CB 1.025 40.100 39.000 0.125 0.000 1.129 89 F HN 0.397 nan 8.300 nan 0.000 0.486 90 c N 4.929 123.328 118.600 -0.333 0.000 2.239 90 c HA 0.881 5.430 4.570 -0.034 0.000 0.323 90 c C 0.225 174.091 174.090 -0.373 0.000 1.205 90 c CA -0.363 55.412 56.329 -0.924 0.000 1.584 90 c CB -1.684 40.018 42.510 -1.347 0.000 2.201 90 c HN 0.910 nan 8.230 nan 0.000 0.475 91 A N 4.639 127.235 122.820 -0.374 0.000 2.263 91 A HA 1.037 5.336 4.320 -0.034 0.000 0.318 91 A C -0.089 177.185 177.584 -0.517 0.000 1.111 91 A CA 0.058 51.779 52.037 -0.527 0.000 0.901 91 A CB 1.119 19.561 19.000 -0.931 0.000 1.280 91 A HN 2.198 nan 8.150 nan 0.000 0.503 92 A N -0.522 121.858 122.820 -0.734 0.000 2.583 92 A HA 0.738 5.038 4.320 -0.034 0.000 0.292 92 A C -0.680 176.214 177.584 -1.149 0.000 1.045 92 A CA -0.194 51.190 52.037 -1.088 0.000 0.672 92 A CB 1.001 19.288 19.000 -1.189 0.000 1.283 92 A HN 1.754 nan 8.150 nan 0.000 0.419 93 R N -0.589 119.229 120.500 -1.138 0.000 2.716 93 R HA 0.761 5.080 4.340 -0.034 0.000 0.271 93 R C -1.670 174.396 176.300 -0.390 0.000 1.028 93 R CA -0.844 54.797 56.100 -0.766 0.000 0.883 93 R CB 0.903 30.919 30.300 -0.473 0.000 1.250 93 R HN 1.399 nan 8.270 nan 0.000 0.465 94 Y N -1.009 119.213 120.300 -0.130 0.000 2.468 94 Y HA 0.387 4.927 4.550 -0.016 0.000 0.342 94 Y C -0.109 175.794 175.900 0.005 0.000 1.021 94 Y CA -1.495 56.637 58.100 0.053 0.000 1.079 94 Y CB 1.211 39.809 38.460 0.230 0.000 1.226 94 Y HN 0.582 nan 8.280 nan 0.000 0.460 95 Q N 2.020 121.950 119.800 0.218 0.000 2.308 95 Q HA 0.205 4.525 4.340 -0.034 0.000 0.313 95 Q C 1.061 177.159 176.000 0.163 0.000 1.075 95 Q CA 2.183 58.055 55.803 0.115 0.000 0.995 95 Q CB 0.288 29.084 28.738 0.097 0.000 1.107 95 Q HN 1.350 nan 8.270 nan 0.000 0.380 96 G N 2.833 111.659 108.800 0.044 0.000 2.217 96 G HA2 -0.251 3.688 3.960 -0.034 0.000 0.246 96 G HA3 -0.251 3.688 3.960 -0.034 0.000 0.246 96 G C 0.482 175.366 174.900 -0.026 0.000 0.990 96 G CA 0.145 45.275 45.100 0.050 0.000 0.627 96 G HN 0.962 nan 8.290 nan 0.000 0.522 104 L N 3.028 124.108 121.223 -0.239 0.000 2.276 104 L HA 0.735 5.054 4.340 -0.034 0.000 0.286 104 L C -0.630 175.998 176.870 -0.404 0.000 1.061 104 L CA -0.205 54.404 54.840 -0.386 0.000 0.807 104 L CB 0.478 42.302 42.059 -0.393 0.000 1.177 104 L HN 0.537 nan 8.230 nan 0.000 0.429 105 I N 5.783 126.054 120.570 -0.498 0.000 2.321 105 I HA 0.291 4.441 4.170 -0.034 0.000 0.291 105 I C -0.716 175.163 176.117 -0.396 0.000 0.998 105 I CA -0.256 60.854 61.300 -0.316 0.000 1.227 105 I CB 0.798 38.675 38.000 -0.205 0.000 1.368 105 I HN 0.468 nan 8.210 nan 0.000 0.466 106 F N 3.491 123.361 119.950 -0.133 0.000 2.425 106 F HA 0.557 5.039 4.527 -0.076 0.000 0.331 106 F C 1.167 176.969 175.800 0.003 0.000 1.085 106 F CA -0.320 57.620 58.000 -0.100 0.000 1.028 106 F CB 1.378 40.278 39.000 -0.167 0.000 1.177 106 F HN 0.407 nan 8.300 nan 0.000 0.487 107 G N -0.177 108.766 108.800 0.239 0.000 2.616 107 G HA2 0.306 4.245 3.960 -0.034 0.000 0.268 107 G HA3 0.306 4.245 3.960 -0.034 0.000 0.268 107 G C 0.869 175.905 174.900 0.226 0.000 1.213 107 G CA 0.018 45.215 45.100 0.162 0.000 0.926 107 G HN 0.746 nan 8.290 nan 0.000 0.523 108 T N -2.882 111.746 114.554 0.123 0.000 3.035 108 T HA 0.364 4.693 4.350 -0.034 0.000 0.268 108 T C 1.250 175.947 174.700 -0.006 0.000 1.109 108 T CA 0.996 63.157 62.100 0.101 0.000 1.119 108 T CB -0.497 68.404 68.868 0.054 0.000 0.900 108 T HN 2.303 nan 8.240 nan 0.000 0.503 109 G N -0.103 108.591 108.800 -0.178 0.000 2.907 109 G HA2 0.081 4.021 3.960 -0.034 0.000 0.686 109 G HA3 0.081 4.021 3.960 -0.034 0.000 0.686 109 G C -0.598 174.118 174.900 -0.306 0.000 1.115 109 G CA -0.557 44.184 45.100 -0.599 0.000 0.760 109 G HN 0.494 nan 8.290 nan 0.000 0.620 110 T N 2.446 116.854 114.554 -0.243 0.000 2.815 110 T HA 0.646 4.976 4.350 -0.034 0.000 0.289 110 T C 0.298 174.945 174.700 -0.088 0.000 1.000 110 T CA -0.172 61.885 62.100 -0.071 0.000 0.958 110 T CB 1.471 70.387 68.868 0.081 0.000 0.944 110 T HN 0.740 nan 8.240 nan 0.000 0.442 111 T N 3.456 117.952 114.554 -0.096 0.000 2.743 111 T HA 0.450 4.779 4.350 -0.034 0.000 0.293 111 T C 0.260 174.934 174.700 -0.042 0.000 0.945 111 T CA -0.469 61.567 62.100 -0.106 0.000 1.030 111 T CB 0.660 69.470 68.868 -0.097 0.000 0.912 111 T HN 0.307 nan 8.240 nan 0.000 0.483 112 V N 3.352 123.247 119.914 -0.032 0.000 2.481 112 V HA 0.477 4.577 4.120 -0.034 0.000 0.286 112 V C 0.257 176.357 176.094 0.010 0.000 1.042 112 V CA -0.644 61.678 62.300 0.037 0.000 0.928 112 V CB 1.794 33.732 31.823 0.191 0.000 0.986 112 V HN 0.902 nan 8.190 nan 0.000 0.462 113 S N 3.261 118.955 115.700 -0.010 0.000 2.669 113 S HA 0.544 4.993 4.470 -0.034 0.000 0.315 113 S C -0.453 174.126 174.600 -0.034 0.000 1.106 113 S CA -0.414 57.773 58.200 -0.022 0.000 1.107 113 S CB 1.416 64.589 63.200 -0.045 0.000 0.990 113 S HN 0.451 nan 8.310 nan 0.000 0.471 114 V N 2.809 122.727 119.914 0.007 0.000 2.472 114 V HA 0.802 4.902 4.120 -0.034 0.000 0.290 114 V C 0.188 176.289 176.094 0.012 0.000 1.037 114 V CA -0.297 62.011 62.300 0.014 0.000 0.908 114 V CB 1.842 33.707 31.823 0.070 0.000 0.985 114 V HN 0.759 nan 8.190 nan 0.000 0.454 115 S N 4.328 120.037 115.700 0.015 0.000 2.537 115 S HA 0.659 5.109 4.470 -0.034 0.000 0.270 115 S C -2.790 171.845 174.600 0.058 0.000 1.142 115 S CA -0.866 57.350 58.200 0.026 0.000 0.870 115 S CB 2.190 65.394 63.200 0.006 0.000 1.112 115 S HN 0.562 nan 8.310 nan 0.000 0.466 116 P HA 0.000 nan 4.420 nan 0.000 0.216 116 P CA 0.000 63.140 63.100 0.067 0.000 0.800 116 P CB 0.000 31.727 31.700 0.045 0.000 0.726