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 3g4s_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 0.000 176.281 176.300 -0.032 0.000 1.140 1 M CA 0.000 55.303 55.300 0.006 0.000 0.988 1 M CB 0.000 32.620 32.600 0.034 0.000 1.302 2 Q N 1.938 121.710 119.800 -0.047 0.000 2.235 2 Q HA 0.753 5.093 4.340 -0.000 0.000 0.256 2 Q C -1.330 174.633 176.000 -0.062 0.000 0.951 2 Q CA -0.431 55.322 55.803 -0.083 0.000 0.890 2 Q CB 2.747 31.449 28.738 -0.060 0.000 1.279 2 Q HN 0.877 nan 8.270 nan 0.000 0.444 3 M N 2.932 122.483 119.600 -0.082 0.000 2.255 3 M HA 0.281 4.761 4.480 -0.000 0.000 0.275 3 M C -2.619 173.706 176.300 0.042 0.000 1.050 3 M CA -1.694 53.592 55.300 -0.023 0.000 0.978 3 M CB 2.595 35.238 32.600 0.071 0.000 1.761 3 M HN 0.298 nan 8.290 nan 0.000 0.479 4 P HA -0.030 nan 4.420 nan 0.000 0.271 4 P C -0.371 177.035 177.300 0.177 0.000 1.228 4 P CA 0.215 63.361 63.100 0.077 0.000 0.797 4 P CB 0.812 32.531 31.700 0.031 0.000 0.914 5 R N 1.038 121.647 120.500 0.182 0.000 2.064 5 R HA 0.068 4.408 4.340 -0.000 0.000 0.221 5 R C 0.721 177.138 176.300 0.194 0.000 1.136 5 R CA 1.343 57.534 56.100 0.151 0.000 0.980 5 R CB 0.094 30.457 30.300 0.105 0.000 0.876 5 R HN 0.430 nan 8.270 nan 0.000 0.437 6 R N 0.425 121.059 120.500 0.224 0.000 2.388 6 R HA 0.318 4.658 4.340 -0.000 0.000 0.314 6 R C -1.262 175.271 176.300 0.388 0.000 0.959 6 R CA -0.561 55.707 56.100 0.279 0.000 0.851 6 R CB 1.357 31.752 30.300 0.158 0.000 1.168 6 R HN 0.166 nan 8.270 nan 0.000 0.472 7 F N -0.514 119.529 119.950 0.154 0.000 2.588 7 F HA 0.510 5.037 4.527 0.000 0.000 0.310 7 F C -0.645 175.253 175.800 0.163 0.000 1.082 7 F CA -1.443 56.643 58.000 0.144 0.000 0.929 7 F CB 1.644 40.726 39.000 0.138 0.000 1.254 7 F HN 0.146 nan 8.300 nan 0.000 0.455 8 N N 2.919 121.634 118.700 0.024 0.000 2.399 8 N HA 0.235 4.975 4.740 -0.000 0.000 0.259 8 N C -0.506 174.851 175.510 -0.255 0.000 1.160 8 N CA 0.354 53.369 53.050 -0.058 0.000 0.946 8 N CB 1.429 39.967 38.487 0.085 0.000 1.156 8 N HN 0.849 nan 8.380 nan 0.000 0.489 9 T N 1.018 115.260 114.554 -0.520 0.000 2.696 9 T HA 0.284 4.634 4.350 -0.000 0.000 0.291 9 T C -1.156 172.981 174.700 -0.939 0.000 1.095 9 T CA -0.464 61.151 62.100 -0.808 0.000 1.026 9 T CB 0.498 68.836 68.868 -0.883 0.000 1.390 9 T HN 0.262 nan 8.240 nan 0.000 0.513 10 Y N 0.480 120.209 120.300 -0.952 0.000 2.298 10 Y HA 0.580 5.130 4.550 -0.000 0.000 0.329 10 Y C 0.027 175.599 175.900 -0.545 0.000 1.293 10 Y CA -0.890 56.847 58.100 -0.606 0.000 1.388 10 Y CB 0.815 39.062 38.460 -0.356 0.000 1.309 10 Y HN 0.725 nan 8.280 nan 0.000 0.544 11 C N 8.009 126.754 119.300 -0.924 0.000 2.817 11 C HA 0.385 4.845 4.460 -0.000 0.000 0.385 11 C C -2.111 172.324 174.990 -0.926 0.000 1.050 11 C CA -1.493 57.146 59.018 -0.632 0.000 1.245 11 C CB 0.919 28.641 27.740 -0.029 0.000 1.706 11 C HN 0.765 nan 8.230 nan 0.000 0.488 12 P HA -0.009 nan 4.420 nan 0.000 0.234 12 P C 0.441 177.429 177.300 -0.520 0.000 1.167 12 P CA 1.240 63.951 63.100 -0.648 0.000 0.763 12 P CB -0.131 31.265 31.700 -0.507 0.000 0.835 13 H N -2.547 116.439 119.070 -0.140 0.000 2.486 13 H HA 0.272 4.828 4.556 -0.000 0.000 0.284 13 H C 1.111 176.388 175.328 -0.084 0.000 1.103 13 H CA -0.391 55.614 56.048 -0.072 0.000 1.089 13 H CB -0.299 29.448 29.762 -0.026 0.000 1.603 13 H HN 0.203 nan 8.280 nan 0.000 0.557 14 C N -0.121 119.115 119.300 -0.107 0.000 3.774 14 C HA 0.133 4.593 4.460 -0.000 0.000 0.575 14 C C 1.171 176.096 174.990 -0.109 0.000 1.308 14 C CA 0.244 59.207 59.018 -0.092 0.000 2.576 14 C CB -0.014 27.666 27.740 -0.100 0.000 3.741 14 C HN 0.745 nan 8.230 nan 0.000 0.502 15 N N 1.533 120.096 118.700 -0.228 0.000 2.829 15 N HA -0.148 4.592 4.740 -0.000 0.000 0.250 15 N C -0.148 175.409 175.510 0.078 0.000 1.090 15 N CA 1.594 54.590 53.050 -0.090 0.000 0.781 15 N CB -0.751 37.746 38.487 0.016 0.000 1.124 15 N HN 0.927 nan 8.380 nan 0.000 0.559 16 E N -1.283 118.933 120.200 0.026 0.000 2.310 16 E HA 0.367 4.717 4.350 -0.000 0.000 0.243 16 E C -1.308 175.484 176.600 0.319 0.000 1.027 16 E CA -0.715 55.808 56.400 0.205 0.000 0.887 16 E CB 0.729 30.495 29.700 0.110 0.000 1.828 16 E HN 0.149 nan 8.360 nan 0.000 0.456 17 H N -0.019 119.095 119.070 0.074 0.000 2.685 17 H HA 0.471 5.027 4.556 -0.000 0.000 0.307 17 H C -1.003 174.355 175.328 0.049 0.000 1.017 17 H CA -0.204 55.887 56.048 0.072 0.000 1.237 17 H CB 1.337 31.135 29.762 0.060 0.000 1.409 17 H HN 0.301 nan 8.280 nan 0.000 0.488 18 Q N 0.941 120.788 119.800 0.079 0.000 2.458 18 Q HA 0.299 4.639 4.340 -0.000 0.000 0.282 18 Q C -0.518 175.493 176.000 0.018 0.000 1.106 18 Q CA -0.981 54.833 55.803 0.018 0.000 0.814 18 Q CB 2.430 31.130 28.738 -0.063 0.000 1.425 18 Q HN 0.533 nan 8.270 nan 0.000 0.437 19 E N 1.199 121.390 120.200 -0.016 0.000 2.081 19 E HA 0.022 4.372 4.350 -0.000 0.000 0.270 19 E C -1.099 175.480 176.600 -0.035 0.000 1.180 19 E CA -0.025 56.385 56.400 0.018 0.000 0.926 19 E CB 0.185 29.910 29.700 0.042 0.000 1.035 19 E HN 0.359 nan 8.360 nan 0.000 0.418 20 H N 2.479 121.517 119.070 -0.053 0.000 2.668 20 H HA 0.075 4.631 4.556 -0.000 0.000 0.303 20 H C -0.058 175.403 175.328 0.222 0.000 1.074 20 H CA -0.191 55.888 56.048 0.052 0.000 1.406 20 H CB 0.631 30.385 29.762 -0.014 0.000 1.442 20 H HN 0.380 nan 8.280 nan 0.000 0.482 21 E N 3.721 124.042 120.200 0.201 0.000 2.194 21 E HA 0.130 4.480 4.350 -0.000 0.000 0.284 21 E C -0.761 175.880 176.600 0.069 0.000 1.035 21 E CA -0.548 55.925 56.400 0.122 0.000 0.836 21 E CB 0.728 30.436 29.700 0.013 0.000 1.070 21 E HN 0.366 nan 8.360 nan 0.000 0.401 22 V N 6.177 126.101 119.914 0.016 0.000 2.339 22 V HA 0.134 4.254 4.120 -0.000 0.000 0.261 22 V C 0.158 175.908 176.094 -0.574 0.000 1.058 22 V CA -0.306 61.868 62.300 -0.210 0.000 0.897 22 V CB 0.156 31.980 31.823 0.003 0.000 1.052 22 V HN 0.572 nan 8.190 nan 0.000 0.480 23 E N 3.637 123.537 120.200 -0.500 0.000 2.212 23 E HA 0.584 4.934 4.350 -0.000 0.000 0.268 23 E C -0.916 175.445 176.600 -0.399 0.000 0.902 23 E CA -1.162 54.939 56.400 -0.499 0.000 0.779 23 E CB 2.126 31.651 29.700 -0.291 0.000 1.172 23 E HN 0.398 nan 8.360 nan 0.000 0.409 24 K N 1.513 121.718 120.400 -0.325 0.000 2.368 24 K HA 0.140 4.460 4.320 -0.000 0.000 0.282 24 K C -0.540 175.988 176.600 -0.120 0.000 1.035 24 K CA -0.391 55.813 56.287 -0.138 0.000 0.973 24 K CB 1.091 33.577 32.500 -0.025 0.000 0.957 24 K HN 0.340 nan 8.250 nan 0.000 0.474 25 V N 5.192 125.046 119.914 -0.101 0.000 2.427 25 V HA 0.120 4.240 4.120 -0.000 0.000 0.268 25 V C 0.495 176.557 176.094 -0.054 0.000 1.046 25 V CA -0.306 61.946 62.300 -0.080 0.000 0.970 25 V CB 0.355 32.135 31.823 -0.073 0.000 1.001 25 V HN 0.663 nan 8.190 nan 0.000 0.476 26 R N 3.241 123.712 120.500 -0.048 0.000 2.357 26 R HA 0.399 4.739 4.340 -0.000 0.000 0.296 26 R C 0.892 177.175 176.300 -0.028 0.000 1.052 26 R CA -0.389 55.691 56.100 -0.034 0.000 0.988 26 R CB 1.192 31.473 30.300 -0.033 0.000 1.025 26 R HN 0.773 nan 8.270 nan 0.000 0.469 27 S N 0.644 116.331 115.700 -0.020 0.000 2.317 27 S HA 0.145 4.615 4.470 -0.000 0.000 0.182 27 S C 0.719 175.312 174.600 -0.012 0.000 1.327 27 S CA 0.746 58.937 58.200 -0.014 0.000 2.118 27 S CB -0.059 63.135 63.200 -0.010 0.000 0.645 27 S HN 0.844 nan 8.310 nan 0.000 0.358 28 G N -0.076 108.719 108.800 -0.008 0.000 2.405 28 G HA2 0.387 4.347 3.960 -0.000 0.000 0.303 28 G HA3 0.387 4.347 3.960 -0.000 0.000 0.303 28 G C -1.500 173.398 174.900 -0.003 0.000 1.644 28 G CA -0.991 44.106 45.100 -0.006 0.000 0.899 28 G HN 0.306 nan 8.290 nan 0.000 0.667 29 R N 0.978 121.476 120.500 -0.004 0.000 2.401 29 R HA 0.186 4.526 4.340 -0.000 0.000 0.299 29 R C 0.264 176.564 176.300 0.000 0.000 1.064 29 R CA -0.058 56.041 56.100 -0.002 0.000 1.000 29 R CB 0.667 30.965 30.300 -0.004 0.000 0.973 29 R HN 0.579 nan 8.270 nan 0.000 0.438 30 Q N 1.508 121.309 119.800 0.001 0.000 2.307 30 Q HA 0.009 4.349 4.340 -0.000 0.000 0.261 30 Q C 1.031 177.031 176.000 0.001 0.000 1.051 30 Q CA 0.046 55.851 55.803 0.003 0.000 0.911 30 Q CB 0.975 29.716 28.738 0.004 0.000 1.227 30 Q HN 0.705 nan 8.270 nan 0.000 0.418 31 T N -1.202 113.354 114.554 0.002 0.000 3.014 31 T HA 0.095 4.445 4.350 -0.000 0.000 0.263 31 T C 1.363 176.062 174.700 -0.002 0.000 1.078 31 T CA 0.405 62.505 62.100 0.000 0.000 1.135 31 T CB 0.051 68.920 68.868 0.003 0.000 0.895 31 T HN 0.872 nan 8.240 nan 0.000 0.480 32 G N 1.600 110.400 108.800 0.000 0.000 2.137 32 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.237 32 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.237 32 G C 0.273 175.170 174.900 -0.005 0.000 1.002 32 G CA 0.232 45.329 45.100 -0.006 0.000 0.702 32 G HN 0.564 nan 8.290 nan 0.000 0.515 33 M N -0.178 119.426 119.600 0.007 0.000 3.123 33 M HA 0.353 4.833 4.480 -0.000 0.000 0.283 33 M C 0.419 176.740 176.300 0.034 0.000 1.191 33 M CA 0.180 55.488 55.300 0.014 0.000 1.012 33 M CB 0.402 33.010 32.600 0.013 0.000 1.247 33 M HN 0.090 nan 8.290 nan 0.000 0.542 34 K N -1.085 119.340 120.400 0.041 0.000 2.316 34 K HA 0.316 4.636 4.320 -0.000 0.000 0.234 34 K C 0.096 176.760 176.600 0.107 0.000 1.054 34 K CA -0.608 55.731 56.287 0.088 0.000 0.879 34 K CB 0.983 33.539 32.500 0.092 0.000 1.252 34 K HN 0.188 nan 8.250 nan 0.000 0.471 35 W N 0.789 122.099 121.300 0.018 0.000 2.353 35 W HA -0.103 4.557 4.660 0.000 0.000 0.319 35 W C 1.444 177.983 176.519 0.034 0.000 1.207 35 W CA 1.295 58.654 57.345 0.023 0.000 1.291 35 W CB -0.246 29.229 29.460 0.025 0.000 1.159 35 W HN 0.535 nan 8.180 nan 0.000 0.478 36 I N 1.241 121.659 120.570 -0.253 0.000 3.001 36 I HA -0.152 4.018 4.170 -0.000 0.000 0.268 36 I C 1.272 177.262 176.117 -0.213 0.000 1.267 36 I CA 1.693 62.733 61.300 -0.432 0.000 1.472 36 I CB -0.547 37.400 38.000 -0.088 0.000 1.089 36 I HN -0.079 nan 8.210 nan 0.000 0.468 37 D N 0.134 120.459 120.400 -0.125 0.000 2.224 37 D HA -0.073 4.567 4.640 -0.000 0.000 0.205 37 D C 2.144 178.360 176.300 -0.141 0.000 0.965 37 D CA 0.934 54.881 54.000 -0.088 0.000 0.852 37 D CB 0.045 40.823 40.800 -0.036 0.000 0.947 37 D HN 0.305 nan 8.370 nan 0.000 0.494 38 R N -0.068 120.318 120.500 -0.190 0.000 2.173 38 R HA 0.119 4.459 4.340 -0.000 0.000 0.208 38 R C 1.958 178.089 176.300 -0.282 0.000 1.035 38 R CA 0.363 56.345 56.100 -0.197 0.000 1.004 38 R CB 0.062 30.267 30.300 -0.158 0.000 0.917 38 R HN 0.213 nan 8.270 nan 0.000 0.462 39 Q N 0.349 119.916 119.800 -0.388 0.000 2.291 39 Q HA -0.101 4.239 4.340 -0.000 0.000 0.205 39 Q C 1.860 177.447 176.000 -0.688 0.000 0.970 39 Q CA 0.976 56.503 55.803 -0.459 0.000 0.876 39 Q CB 0.085 28.573 28.738 -0.417 0.000 0.935 39 Q HN 0.236 nan 8.270 nan 0.000 0.455 40 R N 0.328 120.498 120.500 -0.551 0.000 2.240 40 R HA -0.061 4.279 4.340 -0.000 0.000 0.203 40 R C 1.044 177.109 176.300 -0.391 0.000 1.011 40 R CA 0.740 56.494 56.100 -0.578 0.000 1.007 40 R CB 0.381 30.527 30.300 -0.256 0.000 0.911 40 R HN 0.260 nan 8.270 nan 0.000 0.468 41 E N -1.280 118.740 120.200 -0.300 0.000 2.372 41 E HA 0.036 4.386 4.350 -0.000 0.000 0.201 41 E C 1.605 178.093 176.600 -0.188 0.000 0.938 41 E CA 0.117 56.396 56.400 -0.203 0.000 0.944 41 E CB 0.588 30.202 29.700 -0.144 0.000 0.937 41 E HN 0.211 nan 8.360 nan 0.000 0.495 42 R N 0.575 120.944 120.500 -0.218 0.000 2.064 42 R HA 0.130 4.470 4.340 -0.000 0.000 0.210 42 R C 1.542 177.734 176.300 -0.180 0.000 1.221 42 R CA 0.695 56.696 56.100 -0.166 0.000 1.055 42 R CB -0.215 30.001 30.300 -0.141 0.000 0.946 42 R HN -0.054 nan 8.270 nan 0.000 0.459 43 N N 0.695 119.245 118.700 -0.249 0.000 2.609 43 N HA -0.016 4.724 4.740 -0.000 0.000 0.190 43 N C -0.508 174.856 175.510 -0.244 0.000 1.157 43 N CA 0.542 53.462 53.050 -0.216 0.000 0.918 43 N CB 0.254 38.625 38.487 -0.194 0.000 0.978 43 N HN 0.005 nan 8.380 nan 0.000 0.448 44 S N -0.494 115.023 115.700 -0.306 0.000 2.480 44 S HA 0.733 5.203 4.470 -0.000 0.000 0.286 44 S C 0.568 175.100 174.600 -0.114 0.000 1.180 44 S CA -0.704 57.359 58.200 -0.229 0.000 1.075 44 S CB 1.739 64.759 63.200 -0.301 0.000 0.996 44 S HN 0.362 nan 8.310 nan 0.000 0.487 45 G N 1.121 109.886 108.800 -0.059 0.000 2.782 45 G HA2 0.580 4.540 3.960 -0.000 0.000 0.304 45 G HA3 0.580 4.540 3.960 -0.000 0.000 0.304 45 G C -0.967 173.923 174.900 -0.015 0.000 1.315 45 G CA -0.982 44.097 45.100 -0.035 0.000 0.791 45 G HN 0.648 nan 8.290 nan 0.000 0.519 46 I N 1.850 122.414 120.570 -0.011 0.000 2.741 46 I HA 0.308 4.478 4.170 -0.000 0.000 0.288 46 I C 1.263 177.383 176.117 0.005 0.000 1.192 46 I CA 1.393 62.691 61.300 -0.004 0.000 1.426 46 I CB -0.112 37.886 38.000 -0.004 0.000 1.367 46 I HN 1.006 nan 8.210 nan 0.000 0.563 47 G N 5.278 114.082 108.800 0.008 0.000 2.880 47 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.220 47 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.220 47 G C -0.077 174.836 174.900 0.022 0.000 0.486 47 G CA 0.131 45.239 45.100 0.013 0.000 0.914 47 G HN 1.160 nan 8.290 nan 0.000 0.427 48 N N 0.441 119.158 118.700 0.028 0.000 4.188 48 N HA -0.159 4.581 4.740 -0.000 0.000 0.325 48 N C 0.090 175.640 175.510 0.066 0.000 2.031 48 N CA 1.403 54.477 53.050 0.039 0.000 3.095 48 N CB -0.055 38.449 38.487 0.029 0.000 0.283 48 N HN 0.643 nan 8.380 nan 0.000 0.862 49 D N 1.294 121.752 120.400 0.097 0.000 2.530 49 D HA 0.249 4.889 4.640 -0.000 0.000 0.253 49 D C 1.315 177.705 176.300 0.150 0.000 1.338 49 D CA 0.915 55.029 54.000 0.190 0.000 0.806 49 D CB 0.137 41.117 40.800 0.300 0.000 1.160 49 D HN 0.835 nan 8.370 nan 0.000 0.514 50 G N 2.977 111.798 108.800 0.035 0.000 4.026 50 G HA2 -0.433 3.527 3.960 -0.000 0.000 0.309 50 G HA3 -0.433 3.527 3.960 -0.000 0.000 0.309 50 G C 1.161 175.975 174.900 -0.144 0.000 1.411 50 G CA 0.887 45.954 45.100 -0.055 0.000 1.037 50 G HN 0.386 nan 8.290 nan 0.000 0.687 51 K N 0.785 120.970 120.400 -0.359 0.000 2.305 51 K HA 0.396 4.716 4.320 -0.000 0.000 0.199 51 K C 2.127 178.475 176.600 -0.420 0.000 1.047 51 K CA 1.530 57.546 56.287 -0.452 0.000 0.976 51 K CB -0.110 32.031 32.500 -0.598 0.000 0.765 51 K HN 0.494 nan 8.250 nan 0.000 0.474 52 F N 1.347 121.284 119.950 -0.021 0.000 2.776 52 F HA 0.199 4.726 4.527 -0.000 0.000 0.300 52 F C 0.982 176.770 175.800 -0.020 0.000 1.116 52 F CA -0.363 57.621 58.000 -0.027 0.000 1.375 52 F CB 0.524 39.501 39.000 -0.038 0.000 1.109 52 F HN -0.133 nan 8.300 nan 0.000 0.585 53 S N 0.618 116.376 115.700 0.097 0.000 2.519 53 S HA 0.222 4.692 4.470 -0.000 0.000 0.245 53 S C 0.356 174.968 174.600 0.021 0.000 1.152 53 S CA -0.310 57.925 58.200 0.059 0.000 1.175 53 S CB -0.333 62.896 63.200 0.048 0.000 0.829 53 S HN 0.168 nan 8.310 nan 0.000 0.472 54 K N 0.652 121.062 120.400 0.017 0.000 2.279 54 K HA 0.766 5.086 4.320 -0.000 0.000 0.238 54 K C -0.672 175.935 176.600 0.010 0.000 1.084 54 K CA -0.962 55.326 56.287 0.001 0.000 0.885 54 K CB 1.712 34.199 32.500 -0.021 0.000 1.319 54 K HN 0.104 nan 8.250 nan 0.000 0.494 55 V N -1.447 118.469 119.914 0.004 0.000 3.078 55 V HA 0.471 4.591 4.120 -0.000 0.000 0.311 55 V C -2.648 173.448 176.094 0.003 0.000 1.138 55 V CA -2.068 60.236 62.300 0.006 0.000 1.007 55 V CB 0.696 32.522 31.823 0.004 0.000 1.045 55 V HN 0.616 nan 8.190 nan 0.000 0.432 56 P HA 0.427 nan 4.420 nan 0.000 0.266 56 P C 0.390 177.690 177.300 0.000 0.000 1.195 56 P CA 0.618 63.720 63.100 0.002 0.000 0.768 56 P CB 0.443 32.145 31.700 0.003 0.000 0.838 57 G N 0.788 109.587 108.800 -0.001 0.000 2.588 57 G HA2 0.525 4.485 3.960 -0.000 0.000 0.281 57 G HA3 0.525 4.485 3.960 -0.000 0.000 0.281 57 G C 0.291 175.190 174.900 -0.001 0.000 1.236 57 G CA -0.225 44.874 45.100 -0.002 0.000 0.969 57 G HN 0.619 nan 8.290 nan 0.000 0.504 58 G N -1.100 107.699 108.800 -0.001 0.000 2.849 58 G HA2 0.598 4.558 3.960 -0.000 0.000 0.174 58 G HA3 0.598 4.558 3.960 -0.000 0.000 0.174 58 G C -0.584 174.315 174.900 -0.001 0.000 1.370 58 G CA 0.217 45.317 45.100 -0.001 0.000 1.040 58 G HN 0.786 nan 8.290 nan 0.000 0.582 59 D N -1.728 118.672 120.400 -0.001 0.000 2.825 59 D HA 0.412 5.052 4.640 -0.000 0.000 0.327 59 D C -1.022 175.278 176.300 0.000 0.000 1.277 59 D CA -0.650 53.349 54.000 -0.001 0.000 0.950 59 D CB 1.550 42.348 40.800 -0.003 0.000 1.438 59 D HN 0.162 nan 8.370 nan 0.000 0.526 60 K N -0.076 120.324 120.400 0.001 0.000 2.177 60 K HA 0.458 4.778 4.320 -0.000 0.000 0.238 60 K C -1.772 174.830 176.600 0.003 0.000 1.015 60 K CA -1.859 54.430 56.287 0.003 0.000 0.922 60 K CB 0.624 33.128 32.500 0.006 0.000 1.127 60 K HN 0.180 nan 8.250 nan 0.000 0.469 61 P HA 0.075 nan 4.420 nan 0.000 0.256 61 P C -1.000 176.302 177.300 0.004 0.000 1.335 61 P CA 0.258 63.361 63.100 0.004 0.000 0.808 61 P CB 0.342 32.045 31.700 0.005 0.000 1.305 62 T N -0.516 114.040 114.554 0.004 0.000 3.159 62 T HA 0.237 4.587 4.350 -0.000 0.000 0.343 62 T C -0.727 173.972 174.700 -0.003 0.000 1.364 62 T CA -0.800 61.302 62.100 0.003 0.000 1.102 62 T CB 2.194 71.071 68.868 0.015 0.000 1.263 62 T HN -0.179 nan 8.240 nan 0.000 0.477 63 K N 1.993 122.384 120.400 -0.016 0.000 2.123 63 K HA 0.547 4.867 4.320 -0.000 0.000 0.248 63 K C 0.475 177.046 176.600 -0.048 0.000 0.969 63 K CA -0.772 55.498 56.287 -0.028 0.000 0.882 63 K CB 2.178 34.657 32.500 -0.034 0.000 1.080 63 K HN 0.489 nan 8.250 nan 0.000 0.441 64 K N 0.484 120.848 120.400 -0.060 0.000 2.916 64 K HA 0.148 4.468 4.320 -0.000 0.000 0.320 64 K C 0.177 176.647 176.600 -0.216 0.000 1.032 64 K CA 0.073 56.296 56.287 -0.106 0.000 1.074 64 K CB 0.123 32.581 32.500 -0.069 0.000 1.192 64 K HN 0.339 nan 8.250 nan 0.000 0.468 65 T N 0.958 115.323 114.554 -0.315 0.000 2.812 65 T HA 0.149 4.499 4.350 -0.000 0.000 0.282 65 T C -1.600 172.946 174.700 -0.256 0.000 0.990 65 T CA -0.473 61.363 62.100 -0.441 0.000 0.960 65 T CB 0.911 69.149 68.868 -1.050 0.000 0.948 65 T HN 0.380 nan 8.240 nan 0.000 0.438 66 D N 4.330 124.618 120.400 -0.186 0.000 2.404 66 D HA 0.461 5.101 4.640 -0.000 0.000 0.267 66 D C -0.666 175.555 176.300 -0.131 0.000 1.194 66 D CA -0.260 53.672 54.000 -0.113 0.000 0.910 66 D CB 0.165 40.918 40.800 -0.078 0.000 1.090 66 D HN 0.322 nan 8.370 nan 0.000 0.511 67 L N 1.839 122.969 121.223 -0.155 0.000 2.319 67 L HA 0.589 4.929 4.340 -0.000 0.000 0.267 67 L C 0.196 176.874 176.870 -0.321 0.000 1.011 67 L CA -1.037 53.629 54.840 -0.290 0.000 0.818 67 L CB 2.016 43.798 42.059 -0.461 0.000 1.316 67 L HN 0.008 nan 8.230 nan 0.000 0.432 68 K N 1.219 121.359 120.400 -0.434 0.000 2.413 68 K HA 0.410 4.730 4.320 -0.000 0.000 0.257 68 K C -1.723 174.641 176.600 -0.393 0.000 0.946 68 K CA -0.535 55.584 56.287 -0.280 0.000 0.823 68 K CB 1.506 33.914 32.500 -0.153 0.000 1.109 68 K HN 0.331 nan 8.250 nan 0.000 0.427 69 Y N 3.018 123.278 120.300 -0.066 0.000 2.958 69 Y HA 0.252 4.802 4.550 -0.000 0.000 0.336 69 Y C 0.059 176.025 175.900 0.110 0.000 1.160 69 Y CA -0.975 57.135 58.100 0.016 0.000 1.292 69 Y CB 0.476 38.840 38.460 -0.161 0.000 1.306 69 Y HN 0.129 nan 8.280 nan 0.000 0.547 70 R N 1.604 122.176 120.500 0.120 0.000 2.267 70 R HA 0.254 4.594 4.340 -0.000 0.000 0.319 70 R C 0.281 176.542 176.300 -0.065 0.000 1.067 70 R CA -0.287 55.834 56.100 0.034 0.000 0.936 70 R CB 0.199 30.491 30.300 -0.014 0.000 1.006 70 R HN 0.706 nan 8.270 nan 0.000 0.452 71 C N 0.005 119.165 119.300 -0.234 0.000 2.705 71 C HA 0.528 4.988 4.460 -0.000 0.000 0.311 71 C C 2.116 176.978 174.990 -0.215 0.000 1.576 71 C CA -0.247 58.495 59.018 -0.459 0.000 2.161 71 C CB -0.347 26.912 27.740 -0.801 0.000 2.032 71 C HN 0.821 nan 8.230 nan 0.000 0.616 72 G N -1.063 107.620 108.800 -0.195 0.000 2.417 72 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.212 72 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.212 72 G C 1.504 176.363 174.900 -0.069 0.000 1.187 72 G CA 0.792 45.834 45.100 -0.096 0.000 0.804 72 G HN 0.889 nan 8.290 nan 0.000 0.534 73 E N -0.579 119.579 120.200 -0.070 0.000 2.122 73 E HA -0.060 4.290 4.350 -0.000 0.000 0.190 73 E C 2.455 179.030 176.600 -0.042 0.000 0.977 73 E CA 1.323 57.696 56.400 -0.044 0.000 0.820 73 E CB 0.087 29.767 29.700 -0.032 0.000 0.770 73 E HN 0.558 nan 8.360 nan 0.000 0.462 74 C N -2.660 116.607 119.300 -0.054 0.000 2.563 74 C HA 0.588 5.048 4.460 -0.000 0.000 0.346 74 C C 1.716 176.681 174.990 -0.040 0.000 1.334 74 C CA 0.255 59.250 59.018 -0.038 0.000 1.938 74 C CB -0.081 27.645 27.740 -0.024 0.000 2.445 74 C HN 0.457 nan 8.230 nan 0.000 0.541 75 G N 1.545 110.306 108.800 -0.064 0.000 2.149 75 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.235 75 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.235 75 G C -0.284 174.605 174.900 -0.019 0.000 1.018 75 G CA 0.013 45.079 45.100 -0.056 0.000 0.728 75 G HN 0.597 nan 8.290 nan 0.000 0.508 76 K N 0.112 120.519 120.400 0.012 0.000 2.174 76 K HA 0.697 5.017 4.320 -0.000 0.000 0.275 76 K C 0.340 177.052 176.600 0.188 0.000 1.015 76 K CA 0.268 56.609 56.287 0.090 0.000 0.933 76 K CB 1.801 34.392 32.500 0.151 0.000 1.025 76 K HN 0.704 nan 8.250 nan 0.000 0.463 77 A N 3.681 126.613 122.820 0.187 0.000 2.303 77 A HA 0.355 4.675 4.320 -0.000 0.000 0.320 77 A C -0.541 177.229 177.584 0.309 0.000 1.192 77 A CA -0.809 51.363 52.037 0.224 0.000 0.821 77 A CB 0.377 19.443 19.000 0.110 0.000 1.188 77 A HN 0.840 nan 8.150 nan 0.000 0.492 78 H N 2.140 121.384 119.070 0.290 0.000 2.467 78 H HA 0.467 5.023 4.556 -0.000 0.000 0.326 78 H C -1.290 174.189 175.328 0.252 0.000 1.094 78 H CA -1.040 55.145 56.048 0.228 0.000 1.253 78 H CB 0.868 30.675 29.762 0.074 0.000 1.439 78 H HN 0.480 nan 8.280 nan 0.000 0.479 79 L N 4.158 125.532 121.223 0.252 0.000 2.401 79 L HA 0.273 4.613 4.340 -0.000 0.000 0.283 79 L C 1.055 178.047 176.870 0.203 0.000 1.151 79 L CA -0.130 54.827 54.840 0.194 0.000 0.942 79 L CB -0.096 42.047 42.059 0.140 0.000 1.283 79 L HN 0.455 nan 8.230 nan 0.000 0.442 80 R N 1.916 122.557 120.500 0.236 0.000 2.582 80 R HA 0.089 4.429 4.340 -0.000 0.000 0.271 80 R C 0.262 176.688 176.300 0.210 0.000 1.078 80 R CA -0.457 55.778 56.100 0.225 0.000 1.127 80 R CB 0.762 31.177 30.300 0.191 0.000 1.038 80 R HN 0.454 nan 8.270 nan 0.000 0.500 81 E N 1.419 121.737 120.200 0.196 0.000 2.292 81 E HA 0.022 4.372 4.350 -0.000 0.000 0.265 81 E C -0.465 176.276 176.600 0.235 0.000 1.093 81 E CA -0.159 56.348 56.400 0.178 0.000 0.922 81 E CB 0.481 30.275 29.700 0.156 0.000 1.001 81 E HN 0.710 nan 8.360 nan 0.000 0.444 82 G N 4.958 113.835 108.800 0.128 0.000 2.361 82 G HA2 0.160 4.120 3.960 -0.000 0.000 0.260 82 G HA3 0.160 4.120 3.960 -0.000 0.000 0.260 82 G C -0.577 174.383 174.900 0.101 0.000 1.261 82 G CA -0.597 44.514 45.100 0.018 0.000 0.897 82 G HN 0.593 nan 8.290 nan 0.000 0.499 83 W N 1.531 122.864 121.300 0.054 0.000 2.436 83 W HA 0.640 5.300 4.660 -0.000 0.000 0.347 83 W C 0.207 176.742 176.519 0.026 0.000 1.136 83 W CA -1.761 55.605 57.345 0.036 0.000 1.286 83 W CB 0.952 30.431 29.460 0.032 0.000 1.253 83 W HN 0.350 nan 8.180 nan 0.000 0.617 84 R N 2.306 122.937 120.500 0.219 0.000 2.853 84 R HA 0.343 4.683 4.340 -0.000 0.000 0.238 84 R C -0.017 176.374 176.300 0.151 0.000 1.538 84 R CA -0.053 56.113 56.100 0.109 0.000 1.166 84 R CB -0.463 29.896 30.300 0.097 0.000 1.201 84 R HN 0.515 nan 8.270 nan 0.000 0.606 85 A N 1.486 124.318 122.820 0.019 0.000 2.320 85 A HA 0.393 4.713 4.320 -0.000 0.000 0.287 85 A C 1.339 178.930 177.584 0.011 0.000 1.181 85 A CA -0.383 51.683 52.037 0.047 0.000 0.831 85 A CB 1.020 19.933 19.000 -0.145 0.000 1.102 85 A HN 0.747 nan 8.150 nan 0.000 0.513 86 G N 1.407 110.231 108.800 0.040 0.000 2.404 86 G HA2 0.125 4.085 3.960 -0.000 0.000 0.214 86 G HA3 0.125 4.085 3.960 -0.000 0.000 0.214 86 G C 0.804 175.695 174.900 -0.014 0.000 1.189 86 G CA 0.519 45.626 45.100 0.011 0.000 0.789 86 G HN 0.727 nan 8.290 nan 0.000 0.533 87 R N -1.019 119.467 120.500 -0.023 0.000 2.523 87 R HA 0.433 4.773 4.340 -0.000 0.000 0.278 87 R C -2.252 173.993 176.300 -0.091 0.000 1.150 87 R CA -0.711 55.355 56.100 -0.055 0.000 0.987 87 R CB 1.448 31.720 30.300 -0.045 0.000 1.232 87 R HN 0.136 nan 8.270 nan 0.000 0.424 88 L N 3.105 124.227 121.223 -0.168 0.000 2.305 88 L HA 0.457 4.797 4.340 -0.000 0.000 0.284 88 L C -0.710 175.831 176.870 -0.549 0.000 1.013 88 L CA -0.038 54.608 54.840 -0.323 0.000 0.819 88 L CB 1.630 43.477 42.059 -0.354 0.000 1.227 88 L HN 0.607 nan 8.230 nan 0.000 0.417 89 E N 4.349 124.246 120.200 -0.505 0.000 2.165 89 E HA 0.314 4.664 4.350 -0.000 0.000 0.266 89 E C -1.482 174.839 176.600 -0.464 0.000 0.889 89 E CA -0.682 55.455 56.400 -0.439 0.000 0.756 89 E CB 0.837 30.430 29.700 -0.179 0.000 1.131 89 E HN 0.426 nan 8.360 nan 0.000 0.411 90 F N 3.308 123.258 119.950 -0.001 0.000 2.404 90 F HA 0.182 4.709 4.527 -0.000 0.000 0.359 90 F C 0.841 176.643 175.800 0.004 0.000 1.134 90 F CA -0.650 57.349 58.000 -0.001 0.000 1.160 90 F CB 0.661 39.658 39.000 -0.006 0.000 1.186 90 F HN 0.243 nan 8.300 nan 0.000 0.526 91 Q N 4.696 124.571 119.800 0.125 0.000 2.244 91 Q HA 0.117 4.457 4.340 -0.000 0.000 0.276 91 Q C -0.120 175.939 176.000 0.098 0.000 1.122 91 Q CA 0.425 56.278 55.803 0.083 0.000 0.920 91 Q CB 0.291 29.058 28.738 0.048 0.000 1.186 91 Q HN 0.717 nan 8.270 nan 0.000 0.393 92 E N 0.000 120.250 120.200 0.083 0.000 2.725 92 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 92 E CA 0.000 56.442 56.400 0.071 0.000 0.976 92 E CB 0.000 29.737 29.700 0.062 0.000 0.812 92 E HN 0.000 nan 8.360 nan 0.000 0.440