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 1yjw_1_3 DATA FIRST_RESID 1 DATA SEQUENCE MQMPRRFNTY CPHCNEHQEH EVEKVRSGRQ TGMKWIDRQR ERNSGIGNDG DATA SEQUENCE KFSKVPGGDK PTKKTDLKYR CGECGKAHLR EGWRAGRLEF QE 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 -0.001 0.000 1.140 1 M CA 0.000 55.322 55.300 0.036 0.000 0.988 1 M CB 0.000 32.661 32.600 0.102 0.000 1.302 2 Q N 1.446 121.249 119.800 0.005 0.000 2.226 2 Q HA 0.825 5.165 4.340 0.000 0.000 0.256 2 Q C -1.369 174.637 176.000 0.009 0.000 0.962 2 Q CA -0.588 55.208 55.803 -0.012 0.000 0.887 2 Q CB 2.818 31.561 28.738 0.009 0.000 1.282 2 Q HN 0.837 nan 8.270 nan 0.000 0.449 3 M N 2.352 121.954 119.600 0.002 0.000 2.365 3 M HA 0.356 4.836 4.480 0.000 0.000 0.287 3 M C -2.717 173.712 176.300 0.216 0.000 1.154 3 M CA -1.822 53.533 55.300 0.090 0.000 0.941 3 M CB 2.862 35.511 32.600 0.083 0.000 1.704 3 M HN 0.196 nan 8.290 nan 0.000 0.479 4 P HA 0.054 nan 4.420 nan 0.000 0.266 4 P C -0.482 177.087 177.300 0.447 0.000 1.215 4 P CA 0.160 63.461 63.100 0.334 0.000 0.763 4 P CB 0.912 32.814 31.700 0.336 0.000 0.806 5 R N 4.661 125.360 120.500 0.331 0.000 2.127 5 R HA -0.076 4.264 4.340 0.000 0.000 0.238 5 R C 0.500 176.867 176.300 0.112 0.000 1.134 5 R CA 1.571 57.792 56.100 0.203 0.000 0.975 5 R CB 0.041 30.396 30.300 0.091 0.000 0.865 5 R HN 0.494 nan 8.270 nan 0.000 0.447 6 R N -1.464 119.134 120.500 0.163 0.000 2.808 6 R HA 0.473 4.813 4.340 0.000 0.000 0.272 6 R C -1.373 175.070 176.300 0.238 0.000 0.995 6 R CA -0.543 55.598 56.100 0.068 0.000 0.917 6 R CB 1.987 32.310 30.300 0.039 0.000 1.217 6 R HN 0.099 nan 8.270 nan 0.000 0.471 7 F N -2.236 117.806 119.950 0.153 0.000 2.829 7 F HA 0.354 4.881 4.527 0.000 0.000 0.319 7 F C -1.807 174.103 175.800 0.183 0.000 1.153 7 F CA -1.338 56.753 58.000 0.151 0.000 0.912 7 F CB 0.767 39.857 39.000 0.151 0.000 1.292 7 F HN 0.220 nan 8.300 nan 0.000 0.447 8 N N 1.233 120.237 118.700 0.507 0.000 2.529 8 N HA 0.584 5.324 4.740 0.000 0.000 0.278 8 N C -0.526 175.289 175.510 0.509 0.000 1.146 8 N CA 0.529 53.822 53.050 0.405 0.000 0.980 8 N CB 1.682 40.360 38.487 0.319 0.000 1.124 8 N HN 0.901 nan 8.380 nan 0.000 0.458 9 T N 0.402 115.136 114.554 0.300 0.000 2.726 9 T HA 0.059 4.409 4.350 0.000 0.000 0.314 9 T C -1.694 172.747 174.700 -0.431 0.000 1.836 9 T CA -0.686 61.399 62.100 -0.026 0.000 0.999 9 T CB -0.259 68.741 68.868 0.219 0.000 1.800 9 T HN 0.317 nan 8.240 nan 0.000 0.507 10 Y N 2.020 121.798 120.300 -0.870 0.000 2.544 10 Y HA 0.440 4.990 4.550 -0.000 0.000 0.330 10 Y C 0.575 176.238 175.900 -0.394 0.000 1.136 10 Y CA -0.140 57.595 58.100 -0.608 0.000 1.417 10 Y CB 0.196 38.418 38.460 -0.397 0.000 1.229 10 Y HN 0.739 nan 8.280 nan 0.000 0.532 11 C N 11.019 129.924 119.300 -0.659 0.000 2.223 11 C HA 0.376 4.837 4.460 0.000 0.000 0.324 11 C C -0.954 173.490 174.990 -0.910 0.000 1.196 11 C CA -2.362 56.390 59.018 -0.444 0.000 1.628 11 C CB -0.120 27.570 27.740 -0.083 0.000 2.229 11 C HN 0.841 nan 8.230 nan 0.000 0.486 12 P HA -0.176 nan 4.420 nan 0.000 0.221 12 P C 0.892 177.909 177.300 -0.472 0.000 1.145 12 P CA 1.700 64.457 63.100 -0.572 0.000 0.795 12 P CB 0.011 31.413 31.700 -0.497 0.000 0.775 13 H N -0.578 118.381 119.070 -0.186 0.000 2.300 13 H HA 0.056 4.612 4.556 0.000 0.000 0.312 13 H C 2.422 177.680 175.328 -0.117 0.000 1.057 13 H CA 0.919 56.907 56.048 -0.100 0.000 1.380 13 H CB -1.186 28.543 29.762 -0.055 0.000 1.424 13 H HN 0.160 nan 8.280 nan 0.000 0.534 14 C N 0.965 120.247 119.300 -0.030 0.000 2.410 14 C HA -0.108 4.352 4.460 0.000 0.000 0.281 14 C C 1.411 176.342 174.990 -0.098 0.000 1.318 14 C CA 0.801 59.782 59.018 -0.063 0.000 1.776 14 C CB -1.096 26.594 27.740 -0.083 0.000 1.942 14 C HN 0.716 nan 8.230 nan 0.000 0.508 15 N N 1.484 120.039 118.700 -0.240 0.000 2.776 15 N HA -0.165 4.575 4.740 0.000 0.000 0.249 15 N C -0.514 174.971 175.510 -0.042 0.000 1.111 15 N CA 1.471 54.421 53.050 -0.167 0.000 0.711 15 N CB -1.078 37.429 38.487 0.033 0.000 1.065 15 N HN 0.906 nan 8.380 nan 0.000 0.556 16 E N -1.320 118.765 120.200 -0.193 0.000 2.380 16 E HA 0.232 4.582 4.350 0.000 0.000 0.281 16 E C -1.260 175.381 176.600 0.069 0.000 0.999 16 E CA -0.853 55.591 56.400 0.073 0.000 0.800 16 E CB 0.387 30.131 29.700 0.073 0.000 1.228 16 E HN 0.146 nan 8.360 nan 0.000 0.436 17 H N 1.281 120.419 119.070 0.112 0.000 3.070 17 H HA 0.168 4.724 4.556 0.000 0.000 0.313 17 H C -0.428 174.955 175.328 0.091 0.000 0.997 17 H CA 1.064 57.196 56.048 0.140 0.000 1.438 17 H CB 0.589 30.447 29.762 0.160 0.000 1.455 17 H HN 0.360 nan 8.280 nan 0.000 0.575 18 Q N 1.322 121.209 119.800 0.145 0.000 2.590 18 Q HA 0.160 4.500 4.340 0.000 0.000 0.295 18 Q C -0.764 175.263 176.000 0.045 0.000 0.973 18 Q CA -0.973 54.855 55.803 0.042 0.000 0.768 18 Q CB 2.325 31.005 28.738 -0.097 0.000 1.479 18 Q HN 0.656 nan 8.270 nan 0.000 0.419 19 E N 1.560 121.747 120.200 -0.022 0.000 2.159 19 E HA 0.067 4.417 4.350 0.000 0.000 0.272 19 E C -1.061 175.455 176.600 -0.140 0.000 1.138 19 E CA 0.113 56.507 56.400 -0.009 0.000 0.915 19 E CB 0.259 29.958 29.700 -0.002 0.000 1.028 19 E HN 0.372 nan 8.360 nan 0.000 0.423 20 H N 2.444 121.419 119.070 -0.159 0.000 2.496 20 H HA 0.291 4.847 4.556 0.000 0.000 0.342 20 H C -0.328 174.832 175.328 -0.280 0.000 1.170 20 H CA -0.547 55.391 56.048 -0.183 0.000 1.274 20 H CB 1.170 30.848 29.762 -0.141 0.000 1.538 20 H HN 0.472 nan 8.280 nan 0.000 0.542 21 E N 1.396 121.552 120.200 -0.073 0.000 2.222 21 E HA 0.404 4.754 4.350 0.000 0.000 0.267 21 E C -1.380 175.120 176.600 -0.166 0.000 0.884 21 E CA -0.852 55.468 56.400 -0.134 0.000 0.764 21 E CB 1.535 31.169 29.700 -0.111 0.000 1.169 21 E HN 0.310 nan 8.360 nan 0.000 0.413 22 V N 3.996 123.788 119.914 -0.203 0.000 2.394 22 V HA 0.356 4.476 4.120 0.000 0.000 0.282 22 V C 0.038 175.878 176.094 -0.424 0.000 1.031 22 V CA -0.450 61.687 62.300 -0.272 0.000 0.881 22 V CB 1.247 33.047 31.823 -0.040 0.000 0.982 22 V HN 0.703 nan 8.190 nan 0.000 0.451 23 E N 3.755 123.737 120.200 -0.364 0.000 2.336 23 E HA 0.500 4.850 4.350 0.000 0.000 0.267 23 E C -1.032 175.451 176.600 -0.196 0.000 0.906 23 E CA -1.012 55.173 56.400 -0.358 0.000 0.781 23 E CB 2.077 31.633 29.700 -0.240 0.000 1.261 23 E HN 0.567 nan 8.360 nan 0.000 0.436 24 K N 1.868 122.200 120.400 -0.114 0.000 2.248 24 K HA 0.229 4.550 4.320 0.000 0.000 0.281 24 K C -0.760 175.813 176.600 -0.044 0.000 1.054 24 K CA -0.588 55.693 56.287 -0.009 0.000 0.903 24 K CB 1.493 34.038 32.500 0.075 0.000 1.077 24 K HN 0.304 nan 8.250 nan 0.000 0.474 25 V N 4.988 124.875 119.914 -0.045 0.000 2.486 25 V HA -0.101 4.019 4.120 0.000 0.000 0.290 25 V C 0.728 176.807 176.094 -0.026 0.000 0.991 25 V CA 0.592 62.870 62.300 -0.037 0.000 1.142 25 V CB -0.571 31.236 31.823 -0.027 0.000 0.926 25 V HN 0.635 nan 8.190 nan 0.000 0.472 26 R N 3.509 123.994 120.500 -0.026 0.000 2.308 26 R HA 0.306 4.646 4.340 0.000 0.000 0.305 26 R C 0.397 176.689 176.300 -0.013 0.000 1.053 26 R CA -0.369 55.720 56.100 -0.019 0.000 0.957 26 R CB 0.798 31.085 30.300 -0.022 0.000 1.022 26 R HN 0.711 nan 8.270 nan 0.000 0.461 27 S N 1.331 117.025 115.700 -0.009 0.000 2.544 27 S HA 0.042 4.512 4.470 0.000 0.000 0.290 27 S C 0.520 175.118 174.600 -0.004 0.000 1.276 27 S CA -0.344 57.853 58.200 -0.005 0.000 1.075 27 S CB 0.834 64.032 63.200 -0.004 0.000 0.849 27 S HN 0.718 nan 8.310 nan 0.000 0.494 28 G N 2.645 111.445 108.800 -0.000 0.000 2.390 28 G HA2 0.354 4.314 3.960 0.000 0.000 0.270 28 G HA3 0.354 4.314 3.960 0.000 0.000 0.270 28 G C -0.125 174.776 174.900 0.002 0.000 1.211 28 G CA -0.684 44.416 45.100 0.001 0.000 0.842 28 G HN 0.648 nan 8.290 nan 0.000 0.519 29 R N 1.051 121.551 120.500 0.001 0.000 2.594 29 R HA 0.140 4.480 4.340 0.000 0.000 0.272 29 R C 0.435 176.737 176.300 0.004 0.000 1.074 29 R CA 0.029 56.130 56.100 0.001 0.000 1.105 29 R CB 0.479 30.778 30.300 -0.002 0.000 1.008 29 R HN 0.625 nan 8.270 nan 0.000 0.472 30 Q N 0.118 119.920 119.800 0.004 0.000 2.221 30 Q HA 0.127 4.467 4.340 0.000 0.000 0.242 30 Q C 0.840 176.841 176.000 0.003 0.000 0.940 30 Q CA -0.228 55.578 55.803 0.006 0.000 0.896 30 Q CB 1.610 30.352 28.738 0.007 0.000 1.226 30 Q HN 0.746 nan 8.270 nan 0.000 0.463 31 T N -3.226 111.331 114.554 0.005 0.000 3.044 31 T HA 0.189 4.539 4.350 0.000 0.000 0.250 31 T C 1.197 175.895 174.700 -0.004 0.000 1.081 31 T CA 0.305 62.406 62.100 0.002 0.000 1.040 31 T CB 0.042 68.914 68.868 0.007 0.000 0.962 31 T HN 0.946 nan 8.240 nan 0.000 0.506 32 G N 1.755 110.552 108.800 -0.005 0.000 2.249 32 G HA2 -0.261 3.699 3.960 0.000 0.000 0.273 32 G HA3 -0.261 3.699 3.960 0.000 0.000 0.273 32 G C 0.417 175.306 174.900 -0.020 0.000 1.036 32 G CA 0.713 45.802 45.100 -0.018 0.000 0.824 32 G HN 0.576 nan 8.290 nan 0.000 0.504 33 M N -1.760 117.838 119.600 -0.002 0.000 2.340 33 M HA 0.244 4.724 4.480 0.000 0.000 0.345 33 M C 0.863 177.181 176.300 0.030 0.000 1.008 33 M CA -0.260 55.044 55.300 0.006 0.000 0.987 33 M CB 0.650 33.256 32.600 0.011 0.000 1.598 33 M HN 0.025 nan 8.290 nan 0.000 0.569 34 K N 0.025 120.449 120.400 0.040 0.000 2.180 34 K HA -0.006 4.314 4.320 0.000 0.000 0.251 34 K C 0.354 177.024 176.600 0.117 0.000 1.014 34 K CA -0.059 56.284 56.287 0.093 0.000 0.913 34 K CB 0.382 32.941 32.500 0.099 0.000 1.008 34 K HN 0.172 nan 8.250 nan 0.000 0.490 35 W N 2.307 123.619 121.300 0.019 0.000 2.318 35 W HA -0.260 4.400 4.660 0.000 0.000 0.313 35 W C 1.457 177.999 176.519 0.039 0.000 1.221 35 W CA 1.422 58.782 57.345 0.025 0.000 1.266 35 W CB -0.338 29.140 29.460 0.030 0.000 1.150 35 W HN 0.610 nan 8.180 nan 0.000 0.496 36 I N 1.644 122.155 120.570 -0.099 0.000 2.248 36 I HA -0.336 3.835 4.170 0.000 0.000 0.248 36 I C 1.937 177.861 176.117 -0.322 0.000 1.107 36 I CA 2.245 63.328 61.300 -0.361 0.000 1.373 36 I CB -0.741 37.262 38.000 0.005 0.000 1.055 36 I HN 0.048 nan 8.210 nan 0.000 0.418 37 D N -0.081 120.204 120.400 -0.192 0.000 2.144 37 D HA -0.157 4.483 4.640 0.000 0.000 0.200 37 D C 2.304 178.448 176.300 -0.260 0.000 0.978 37 D CA 1.010 54.899 54.000 -0.185 0.000 0.833 37 D CB -0.182 40.560 40.800 -0.097 0.000 0.961 37 D HN 0.427 nan 8.370 nan 0.000 0.470 38 R N 0.589 120.928 120.500 -0.268 0.000 2.062 38 R HA -0.068 4.272 4.340 0.000 0.000 0.229 38 R C 2.392 178.479 176.300 -0.355 0.000 1.128 38 R CA 0.771 56.722 56.100 -0.249 0.000 0.960 38 R CB -0.245 29.962 30.300 -0.154 0.000 0.855 38 R HN 0.180 nan 8.270 nan 0.000 0.432 39 Q N 0.834 120.291 119.800 -0.572 0.000 2.226 39 Q HA -0.209 4.131 4.340 0.000 0.000 0.204 39 Q C 2.100 177.770 176.000 -0.551 0.000 0.975 39 Q CA 1.360 56.860 55.803 -0.505 0.000 0.866 39 Q CB 0.072 28.351 28.738 -0.764 0.000 0.915 39 Q HN 0.201 nan 8.270 nan 0.000 0.440 40 R N 0.291 120.298 120.500 -0.821 0.000 2.061 40 R HA -0.152 4.188 4.340 0.000 0.000 0.230 40 R C 1.898 177.738 176.300 -0.766 0.000 1.140 40 R CA 1.833 57.075 56.100 -1.430 0.000 0.940 40 R CB -0.049 29.657 30.300 -0.991 0.000 0.839 40 R HN 0.304 nan 8.270 nan 0.000 0.429 41 E N 0.018 119.948 120.200 -0.451 0.000 2.038 41 E HA -0.244 4.106 4.350 0.000 0.000 0.195 41 E C 2.264 178.733 176.600 -0.218 0.000 1.000 41 E CA 1.235 57.471 56.400 -0.274 0.000 0.803 41 E CB -0.203 29.383 29.700 -0.191 0.000 0.750 41 E HN 0.280 nan 8.360 nan 0.000 0.448 42 R N 0.710 121.088 120.500 -0.203 0.000 2.094 42 R HA -0.128 4.212 4.340 0.000 0.000 0.239 42 R C 0.936 177.184 176.300 -0.086 0.000 1.137 42 R CA 1.516 57.545 56.100 -0.118 0.000 0.943 42 R CB -0.123 30.122 30.300 -0.092 0.000 0.850 42 R HN 0.095 nan 8.270 nan 0.000 0.433 43 N N 0.101 118.741 118.700 -0.100 0.000 2.346 43 N HA 0.056 4.796 4.740 0.000 0.000 0.225 43 N C -1.132 174.386 175.510 0.014 0.000 1.144 43 N CA 0.278 53.335 53.050 0.011 0.000 0.837 43 N CB 1.110 39.698 38.487 0.170 0.000 1.069 43 N HN -0.045 nan 8.380 nan 0.000 0.487 44 S N -0.530 115.126 115.700 -0.074 0.000 2.640 44 S HA 0.753 5.223 4.470 0.000 0.000 0.320 44 S C 0.478 175.059 174.600 -0.032 0.000 1.097 44 S CA -0.775 57.397 58.200 -0.047 0.000 1.092 44 S CB 1.743 64.866 63.200 -0.129 0.000 0.988 44 S HN 0.417 nan 8.310 nan 0.000 0.470 45 G N 2.018 110.817 108.800 -0.002 0.000 3.187 45 G HA2 0.579 4.540 3.960 0.000 0.000 0.175 45 G HA3 0.579 4.540 3.960 0.000 0.000 0.175 45 G C -0.723 174.178 174.900 0.003 0.000 1.112 45 G CA -0.751 44.346 45.100 -0.004 0.000 0.821 45 G HN 0.599 nan 8.290 nan 0.000 0.636 46 I N 2.099 122.671 120.570 0.004 0.000 2.618 46 I HA 0.389 4.559 4.170 0.000 0.000 0.284 46 I C 1.224 177.348 176.117 0.010 0.000 1.146 46 I CA 1.392 62.695 61.300 0.005 0.000 1.425 46 I CB 0.188 38.190 38.000 0.004 0.000 1.383 46 I HN 1.103 nan 8.210 nan 0.000 0.562 47 G N 5.291 114.097 108.800 0.010 0.000 2.681 47 G HA2 -0.300 3.660 3.960 0.000 0.000 0.220 47 G HA3 -0.300 3.660 3.960 0.000 0.000 0.220 47 G C -0.239 174.671 174.900 0.018 0.000 1.353 47 G CA -0.392 44.715 45.100 0.012 0.000 0.872 47 G HN 0.863 nan 8.290 nan 0.000 0.557 48 N N 0.819 119.530 118.700 0.019 0.000 2.357 48 N HA 0.206 4.946 4.740 0.000 0.000 0.257 48 N C 0.636 176.169 175.510 0.039 0.000 1.250 48 N CA 0.817 53.882 53.050 0.024 0.000 0.862 48 N CB 0.410 38.907 38.487 0.017 0.000 1.066 48 N HN 0.428 nan 8.380 nan 0.000 0.468 49 D N 3.029 123.465 120.400 0.059 0.000 2.336 49 D HA 0.172 4.812 4.640 0.000 0.000 0.228 49 D C 1.336 177.701 176.300 0.109 0.000 1.120 49 D CA 0.643 54.708 54.000 0.108 0.000 0.839 49 D CB -0.497 40.395 40.800 0.154 0.000 0.932 49 D HN 0.769 nan 8.370 nan 0.000 0.509 50 G N 2.907 111.729 108.800 0.037 0.000 2.583 50 G HA2 -0.443 3.517 3.960 0.000 0.000 0.292 50 G HA3 -0.443 3.517 3.960 0.000 0.000 0.292 50 G C 1.155 176.004 174.900 -0.085 0.000 1.203 50 G CA 0.647 45.733 45.100 -0.023 0.000 0.987 50 G HN 0.386 nan 8.290 nan 0.000 0.554 51 K N 0.007 120.271 120.400 -0.227 0.000 2.160 51 K HA 0.017 4.337 4.320 0.000 0.000 0.206 51 K C 2.171 178.584 176.600 -0.311 0.000 1.047 51 K CA 2.418 58.508 56.287 -0.327 0.000 0.930 51 K CB -0.345 31.851 32.500 -0.507 0.000 0.720 51 K HN 0.453 nan 8.250 nan 0.000 0.450 52 F N 1.468 121.402 119.950 -0.027 0.000 2.816 52 F HA 0.079 4.606 4.527 0.000 0.000 0.302 52 F C 1.323 177.107 175.800 -0.026 0.000 1.178 52 F CA -0.068 57.912 58.000 -0.034 0.000 1.421 52 F CB 0.384 39.355 39.000 -0.049 0.000 1.114 52 F HN 0.007 nan 8.300 nan 0.000 0.573 53 S N -1.009 114.747 115.700 0.093 0.000 2.539 53 S HA 0.123 4.593 4.470 0.000 0.000 0.221 53 S C 0.722 175.339 174.600 0.029 0.000 0.987 53 S CA -0.327 57.908 58.200 0.059 0.000 0.929 53 S CB 0.126 63.351 63.200 0.041 0.000 0.832 53 S HN 0.163 nan 8.310 nan 0.000 0.492 54 K N 1.497 121.906 120.400 0.015 0.000 2.117 54 K HA 0.514 4.834 4.320 0.000 0.000 0.240 54 K C -0.065 176.544 176.600 0.014 0.000 1.031 54 K CA -0.413 55.876 56.287 0.002 0.000 0.909 54 K CB 0.850 33.338 32.500 -0.019 0.000 1.097 54 K HN 0.111 nan 8.250 nan 0.000 0.492 55 V N -2.007 117.912 119.914 0.008 0.000 3.160 55 V HA 0.462 4.582 4.120 0.000 0.000 0.310 55 V C -2.587 173.511 176.094 0.007 0.000 1.181 55 V CA -2.215 60.091 62.300 0.011 0.000 1.047 55 V CB 0.705 32.534 31.823 0.009 0.000 1.068 55 V HN 0.623 nan 8.190 nan 0.000 0.441 56 P HA 0.216 nan 4.420 nan 0.000 0.263 56 P C 0.752 178.054 177.300 0.003 0.000 1.162 56 P CA 1.234 64.337 63.100 0.006 0.000 0.758 56 P CB 0.163 31.866 31.700 0.006 0.000 0.773 57 G N 1.561 110.362 108.800 0.003 0.000 2.792 57 G HA2 0.424 4.384 3.960 0.000 0.000 0.147 57 G HA3 0.424 4.384 3.960 0.000 0.000 0.147 57 G C 0.396 175.296 174.900 0.001 0.000 1.838 57 G CA 0.423 45.523 45.100 0.001 0.000 0.980 57 G HN 0.766 nan 8.290 nan 0.000 0.436 58 G N -2.033 106.767 108.800 0.000 0.000 3.085 58 G HA2 0.542 4.502 3.960 0.000 0.000 0.264 58 G HA3 0.542 4.502 3.960 0.000 0.000 0.264 58 G C -1.889 173.010 174.900 -0.001 0.000 1.206 58 G CA -0.330 44.769 45.100 -0.001 0.000 0.809 58 G HN 0.389 nan 8.290 nan 0.000 0.592 59 D N -0.141 120.258 120.400 -0.002 0.000 2.671 59 D HA 0.473 5.113 4.640 0.000 0.000 0.232 59 D C -0.724 175.574 176.300 -0.003 0.000 1.114 59 D CA -0.509 53.489 54.000 -0.004 0.000 0.858 59 D CB 2.881 43.677 40.800 -0.005 0.000 1.544 59 D HN 0.164 nan 8.370 nan 0.000 0.471 60 K N 1.584 121.981 120.400 -0.005 0.000 2.126 60 K HA 0.292 4.612 4.320 0.000 0.000 0.257 60 K C -1.350 175.247 176.600 -0.005 0.000 1.007 60 K CA -1.406 54.879 56.287 -0.003 0.000 0.928 60 K CB 0.589 33.087 32.500 -0.003 0.000 1.013 60 K HN 0.060 nan 8.250 nan 0.000 0.473 61 P HA -0.090 nan 4.420 nan 0.000 0.216 61 P C -0.461 176.835 177.300 -0.007 0.000 1.150 61 P CA 1.144 64.242 63.100 -0.003 0.000 0.837 61 P CB 0.311 32.011 31.700 0.000 0.000 0.786 62 T N 0.544 115.093 114.554 -0.008 0.000 2.912 62 T HA 0.350 4.700 4.350 0.000 0.000 0.299 62 T C -0.296 174.390 174.700 -0.023 0.000 1.052 62 T CA -0.774 61.317 62.100 -0.016 0.000 0.996 62 T CB 2.367 71.230 68.868 -0.009 0.000 1.070 62 T HN -0.151 nan 8.240 nan 0.000 0.465 63 K N 1.916 122.292 120.400 -0.041 0.000 2.123 63 K HA 0.524 4.844 4.320 0.000 0.000 0.248 63 K C 0.007 176.556 176.600 -0.084 0.000 0.969 63 K CA -0.793 55.463 56.287 -0.052 0.000 0.882 63 K CB 1.837 34.304 32.500 -0.055 0.000 1.080 63 K HN 0.451 nan 8.250 nan 0.000 0.441 64 K N 0.583 120.932 120.400 -0.085 0.000 2.102 64 K HA 0.172 4.492 4.320 0.000 0.000 0.244 64 K C -0.075 176.390 176.600 -0.224 0.000 1.021 64 K CA -0.283 55.925 56.287 -0.132 0.000 0.913 64 K CB 0.546 33.007 32.500 -0.065 0.000 1.062 64 K HN 0.352 nan 8.250 nan 0.000 0.485 65 T N 1.794 116.111 114.554 -0.394 0.000 2.769 65 T HA -0.020 4.330 4.350 0.000 0.000 0.293 65 T C -0.487 174.058 174.700 -0.259 0.000 0.931 65 T CA 0.307 62.097 62.100 -0.518 0.000 1.139 65 T CB -0.077 68.089 68.868 -1.170 0.000 0.881 65 T HN 0.375 nan 8.240 nan 0.000 0.532 66 D N 5.010 125.302 120.400 -0.179 0.000 2.505 66 D HA 0.364 5.004 4.640 0.000 0.000 0.242 66 D C -0.443 175.808 176.300 -0.080 0.000 1.136 66 D CA -0.319 53.627 54.000 -0.090 0.000 0.954 66 D CB -0.130 40.632 40.800 -0.065 0.000 1.002 66 D HN 0.380 nan 8.370 nan 0.000 0.512 67 L N 1.599 122.773 121.223 -0.083 0.000 2.322 67 L HA 0.564 4.904 4.340 0.000 0.000 0.269 67 L C 0.378 177.126 176.870 -0.204 0.000 1.012 67 L CA -1.083 53.660 54.840 -0.162 0.000 0.815 67 L CB 1.992 43.882 42.059 -0.282 0.000 1.295 67 L HN -0.077 nan 8.230 nan 0.000 0.438 68 K N 1.303 121.523 120.400 -0.299 0.000 2.323 68 K HA 0.450 4.770 4.320 0.000 0.000 0.259 68 K C -1.752 174.616 176.600 -0.388 0.000 0.947 68 K CA -0.580 55.574 56.287 -0.222 0.000 0.819 68 K CB 1.607 34.033 32.500 -0.123 0.000 1.109 68 K HN 0.301 nan 8.250 nan 0.000 0.429 69 Y N 2.291 122.478 120.300 -0.189 0.000 2.417 69 Y HA 0.289 4.839 4.550 0.000 0.000 0.336 69 Y C 0.331 176.252 175.900 0.035 0.000 0.961 69 Y CA -0.719 57.270 58.100 -0.185 0.000 1.215 69 Y CB 0.957 39.075 38.460 -0.570 0.000 1.120 69 Y HN 0.184 nan 8.280 nan 0.000 0.499 70 R N 2.167 122.756 120.500 0.149 0.000 2.255 70 R HA 0.313 4.653 4.340 0.000 0.000 0.326 70 R C -0.617 175.733 176.300 0.083 0.000 0.986 70 R CA -0.633 55.548 56.100 0.134 0.000 0.847 70 R CB 1.343 31.649 30.300 0.009 0.000 1.111 70 R HN 0.759 nan 8.270 nan 0.000 0.452 71 C N 2.860 122.174 119.300 0.024 0.000 2.648 71 C HA 0.158 4.618 4.460 0.000 0.000 0.419 71 C C 2.009 176.855 174.990 -0.240 0.000 1.352 71 C CA -0.118 58.677 59.018 -0.372 0.000 1.816 71 C CB -0.260 27.341 27.740 -0.232 0.000 2.598 71 C HN 0.998 nan 8.230 nan 0.000 0.598 72 G N 2.861 111.487 108.800 -0.291 0.000 2.598 72 G HA2 -0.081 3.879 3.960 0.000 0.000 0.215 72 G HA3 -0.081 3.879 3.960 0.000 0.000 0.215 72 G C 1.325 176.156 174.900 -0.114 0.000 1.131 72 G CA 1.011 46.017 45.100 -0.157 0.000 0.785 72 G HN 0.919 nan 8.290 nan 0.000 0.539 73 E N -0.816 119.308 120.200 -0.126 0.000 2.288 73 E HA -0.033 4.317 4.350 0.000 0.000 0.200 73 E C 2.200 178.761 176.600 -0.065 0.000 0.880 73 E CA 0.728 57.079 56.400 -0.081 0.000 0.971 73 E CB -0.070 29.587 29.700 -0.072 0.000 0.954 73 E HN 0.332 nan 8.360 nan 0.000 0.489 74 C N -0.716 118.543 119.300 -0.069 0.000 2.799 74 C HA 0.616 5.076 4.460 0.000 0.000 0.267 74 C C 1.825 176.788 174.990 -0.046 0.000 1.257 74 C CA 0.175 59.163 59.018 -0.049 0.000 1.702 74 C CB -0.494 27.224 27.740 -0.036 0.000 1.934 74 C HN 0.592 nan 8.230 nan 0.000 0.594 75 G N 1.235 110.006 108.800 -0.049 0.000 2.196 75 G HA2 -0.288 3.672 3.960 0.000 0.000 0.268 75 G HA3 -0.288 3.672 3.960 0.000 0.000 0.268 75 G C -0.008 174.883 174.900 -0.014 0.000 0.975 75 G CA 0.604 45.682 45.100 -0.036 0.000 0.648 75 G HN 0.747 nan 8.290 nan 0.000 0.538 76 K N 1.074 121.472 120.400 -0.004 0.000 2.285 76 K HA 0.609 4.929 4.320 0.000 0.000 0.286 76 K C 0.779 177.485 176.600 0.177 0.000 1.072 76 K CA 0.181 56.466 56.287 -0.003 0.000 0.913 76 K CB 1.292 33.680 32.500 -0.187 0.000 1.067 76 K HN 0.423 nan 8.250 nan 0.000 0.479 77 A N 3.461 126.380 122.820 0.165 0.000 2.296 77 A HA 0.268 4.588 4.320 0.000 0.000 0.264 77 A C -0.235 177.592 177.584 0.406 0.000 1.097 77 A CA -0.302 51.888 52.037 0.255 0.000 0.811 77 A CB 0.301 19.374 19.000 0.122 0.000 1.072 77 A HN 0.931 nan 8.150 nan 0.000 0.495 78 H N -0.981 118.244 119.070 0.257 0.000 3.016 78 H HA 0.644 5.200 4.556 0.000 0.000 0.362 78 H C -2.020 173.450 175.328 0.237 0.000 1.233 78 H CA -1.009 55.164 56.048 0.209 0.000 1.124 78 H CB 0.580 30.381 29.762 0.065 0.000 1.850 78 H HN 0.497 nan 8.280 nan 0.000 0.549 79 L N 1.886 123.198 121.223 0.148 0.000 2.331 79 L HA 0.633 4.973 4.340 0.000 0.000 0.275 79 L C 0.385 177.332 176.870 0.128 0.000 1.022 79 L CA -0.801 54.117 54.840 0.129 0.000 0.812 79 L CB 1.647 43.779 42.059 0.121 0.000 1.257 79 L HN 0.523 nan 8.230 nan 0.000 0.435 80 R N 0.447 121.049 120.500 0.170 0.000 2.867 80 R HA 0.388 4.728 4.340 0.000 0.000 0.268 80 R C -0.918 175.488 176.300 0.176 0.000 1.014 80 R CA -1.014 55.162 56.100 0.127 0.000 0.946 80 R CB 2.098 32.401 30.300 0.005 0.000 1.208 80 R HN 0.544 nan 8.270 nan 0.000 0.477 81 E N -0.020 120.272 120.200 0.153 0.000 2.422 81 E HA 0.121 4.471 4.350 0.000 0.000 0.260 81 E C -0.137 176.603 176.600 0.235 0.000 1.108 81 E CA 0.169 56.663 56.400 0.158 0.000 0.943 81 E CB 0.799 30.581 29.700 0.136 0.000 0.961 81 E HN 0.637 nan 8.360 nan 0.000 0.443 82 G N 1.271 110.177 108.800 0.177 0.000 2.489 82 G HA2 0.509 4.469 3.960 0.000 0.000 0.327 82 G HA3 0.509 4.469 3.960 0.000 0.000 0.327 82 G C -1.703 173.336 174.900 0.232 0.000 1.189 82 G CA -0.811 44.368 45.100 0.132 0.000 0.962 82 G HN 0.603 nan 8.290 nan 0.000 0.486 83 W N 0.137 121.460 121.300 0.038 0.000 2.819 83 W HA 0.716 5.376 4.660 0.000 0.000 0.337 83 W C -0.088 176.439 176.519 0.013 0.000 1.077 83 W CA -1.607 55.751 57.345 0.022 0.000 1.226 83 W CB 1.116 30.587 29.460 0.019 0.000 1.419 83 W HN 0.447 nan 8.180 nan 0.000 0.502 84 R N 2.467 123.034 120.500 0.112 0.000 2.538 84 R HA 0.395 4.735 4.340 0.000 0.000 0.282 84 R C -0.397 175.921 176.300 0.030 0.000 1.009 84 R CA 0.745 56.859 56.100 0.022 0.000 1.063 84 R CB 0.315 30.649 30.300 0.057 0.000 0.945 84 R HN 0.675 nan 8.270 nan 0.000 0.414 85 A N 1.771 124.548 122.820 -0.071 0.000 2.485 85 A HA 0.377 4.697 4.320 0.000 0.000 0.285 85 A C 0.741 178.289 177.584 -0.060 0.000 1.045 85 A CA -0.373 51.639 52.037 -0.043 0.000 0.792 85 A CB 1.453 20.374 19.000 -0.130 0.000 1.307 85 A HN 0.782 nan 8.150 nan 0.000 0.406 86 G N 0.895 109.683 108.800 -0.021 0.000 2.450 86 G HA2 0.047 4.007 3.960 0.000 0.000 0.220 86 G HA3 0.047 4.007 3.960 0.000 0.000 0.220 86 G C 0.797 175.672 174.900 -0.041 0.000 1.130 86 G CA 1.272 46.356 45.100 -0.026 0.000 0.760 86 G HN 0.811 nan 8.290 nan 0.000 0.557 87 R N -1.420 119.052 120.500 -0.047 0.000 2.594 87 R HA 0.512 4.852 4.340 0.000 0.000 0.265 87 R C -2.363 173.882 176.300 -0.091 0.000 1.070 87 R CA -0.793 55.269 56.100 -0.063 0.000 0.909 87 R CB 1.529 31.805 30.300 -0.041 0.000 1.243 87 R HN 0.102 nan 8.270 nan 0.000 0.455 88 L N 2.645 123.779 121.223 -0.148 0.000 2.409 88 L HA 0.509 4.849 4.340 0.000 0.000 0.272 88 L C -1.333 175.335 176.870 -0.336 0.000 0.980 88 L CA -0.080 54.613 54.840 -0.245 0.000 0.826 88 L CB 2.019 43.876 42.059 -0.337 0.000 1.268 88 L HN 0.639 nan 8.230 nan 0.000 0.407 89 E N 4.031 124.033 120.200 -0.331 0.000 2.222 89 E HA 0.479 4.829 4.350 0.000 0.000 0.267 89 E C -1.502 174.891 176.600 -0.346 0.000 0.884 89 E CA -0.473 55.765 56.400 -0.269 0.000 0.764 89 E CB 1.885 31.536 29.700 -0.082 0.000 1.169 89 E HN 0.344 nan 8.360 nan 0.000 0.413 90 F N 1.405 121.379 119.950 0.040 0.000 2.385 90 F HA 0.237 4.764 4.527 0.000 0.000 0.336 90 F C 0.665 176.497 175.800 0.052 0.000 1.100 90 F CA -0.676 57.358 58.000 0.055 0.000 1.116 90 F CB 0.986 40.011 39.000 0.042 0.000 1.166 90 F HN 0.167 nan 8.300 nan 0.000 0.511 91 Q N 3.534 123.475 119.800 0.234 0.000 2.360 91 Q HA 0.320 4.660 4.340 0.000 0.000 0.254 91 Q C -0.479 175.611 176.000 0.150 0.000 0.975 91 Q CA -0.446 55.449 55.803 0.153 0.000 0.912 91 Q CB 1.194 30.002 28.738 0.117 0.000 1.212 91 Q HN 0.713 nan 8.270 nan 0.000 0.452 92 E N 0.000 120.269 120.200 0.116 0.000 2.725 92 E HA 0.000 4.350 4.350 0.000 0.000 0.291 92 E CA 0.000 56.452 56.400 0.086 0.000 0.976 92 E CB 0.000 29.747 29.700 0.078 0.000 0.812 92 E HN 0.000 nan 8.360 nan 0.000 0.440