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 1yj9_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 0.000 176.296 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.320 55.300 0.033 0.000 0.988 1 M CB 0.000 32.655 32.600 0.092 0.000 1.302 2 Q N 1.536 121.331 119.800 -0.009 0.000 2.257 2 Q HA 0.860 5.200 4.340 0.000 0.000 0.262 2 Q C -1.384 174.594 176.000 -0.037 0.000 0.997 2 Q CA -0.784 54.996 55.803 -0.038 0.000 0.873 2 Q CB 2.915 31.649 28.738 -0.007 0.000 1.312 2 Q HN 0.761 nan 8.270 nan 0.000 0.450 3 M N 2.706 122.255 119.600 -0.085 0.000 2.371 3 M HA 0.431 4.911 4.480 0.000 0.000 0.287 3 M C -2.647 173.730 176.300 0.127 0.000 1.149 3 M CA -2.120 53.172 55.300 -0.014 0.000 0.929 3 M CB 2.438 34.987 32.600 -0.084 0.000 1.683 3 M HN 0.305 nan 8.290 nan 0.000 0.470 4 P HA 0.023 nan 4.420 nan 0.000 0.263 4 P C -0.490 177.074 177.300 0.440 0.000 1.195 4 P CA 0.205 63.493 63.100 0.314 0.000 0.762 4 P CB 0.831 32.728 31.700 0.328 0.000 0.799 5 R N 4.269 124.979 120.500 0.351 0.000 2.105 5 R HA -0.078 4.262 4.340 0.000 0.000 0.239 5 R C 0.458 176.828 176.300 0.117 0.000 1.135 5 R CA 1.641 57.891 56.100 0.249 0.000 0.967 5 R CB -0.029 30.331 30.300 0.100 0.000 0.861 5 R HN 0.476 nan 8.270 nan 0.000 0.442 6 R N -1.343 119.236 120.500 0.131 0.000 2.744 6 R HA 0.468 4.808 4.340 0.000 0.000 0.279 6 R C -1.361 175.034 176.300 0.158 0.000 0.977 6 R CA -0.522 55.589 56.100 0.018 0.000 0.906 6 R CB 1.964 32.273 30.300 0.016 0.000 1.197 6 R HN 0.110 nan 8.270 nan 0.000 0.463 7 F N -1.968 118.078 119.950 0.160 0.000 2.842 7 F HA 0.451 4.978 4.527 0.000 0.000 0.319 7 F C -1.618 174.291 175.800 0.182 0.000 1.159 7 F CA -1.364 56.727 58.000 0.152 0.000 0.902 7 F CB 0.943 40.032 39.000 0.147 0.000 1.311 7 F HN 0.214 nan 8.300 nan 0.000 0.453 8 N N 0.811 119.834 118.700 0.538 0.000 2.524 8 N HA 0.626 5.366 4.740 0.000 0.000 0.283 8 N C -0.624 175.202 175.510 0.527 0.000 1.142 8 N CA 0.201 53.510 53.050 0.432 0.000 0.984 8 N CB 1.757 40.443 38.487 0.331 0.000 1.155 8 N HN 0.896 nan 8.380 nan 0.000 0.467 9 T N -0.067 114.665 114.554 0.297 0.000 2.726 9 T HA 0.080 4.430 4.350 0.000 0.000 0.314 9 T C -1.678 172.747 174.700 -0.459 0.000 1.836 9 T CA -0.676 61.423 62.100 -0.002 0.000 0.999 9 T CB -0.214 68.774 68.868 0.201 0.000 1.800 9 T HN 0.321 nan 8.240 nan 0.000 0.507 10 Y N 1.588 121.375 120.300 -0.855 0.000 2.511 10 Y HA 0.448 4.998 4.550 0.000 0.000 0.332 10 Y C 0.544 176.193 175.900 -0.418 0.000 1.177 10 Y CA -0.051 57.642 58.100 -0.678 0.000 1.422 10 Y CB 0.405 38.599 38.460 -0.443 0.000 1.271 10 Y HN 0.727 nan 8.280 nan 0.000 0.550 11 C N 10.477 129.384 119.300 -0.655 0.000 2.258 11 C HA 0.415 4.875 4.460 0.000 0.000 0.321 11 C C -1.161 173.357 174.990 -0.788 0.000 1.168 11 C CA -2.392 56.373 59.018 -0.421 0.000 1.531 11 C CB -0.050 27.625 27.740 -0.108 0.000 2.095 11 C HN 0.830 nan 8.230 nan 0.000 0.449 12 P HA -0.182 nan 4.420 nan 0.000 0.222 12 P C 0.905 177.982 177.300 -0.371 0.000 1.142 12 P CA 1.677 64.501 63.100 -0.459 0.000 0.788 12 P CB -0.004 31.456 31.700 -0.400 0.000 0.767 13 H N -0.678 118.284 119.070 -0.180 0.000 2.344 13 H HA 0.067 4.623 4.556 0.000 0.000 0.307 13 H C 2.304 177.561 175.328 -0.118 0.000 1.057 13 H CA 1.004 56.990 56.048 -0.102 0.000 1.373 13 H CB -1.057 28.666 29.762 -0.065 0.000 1.421 13 H HN 0.206 nan 8.280 nan 0.000 0.532 14 C N 0.766 120.041 119.300 -0.042 0.000 2.448 14 C HA -0.005 4.455 4.460 0.000 0.000 0.280 14 C C 1.420 176.339 174.990 -0.118 0.000 1.398 14 C CA 0.292 59.267 59.018 -0.073 0.000 1.774 14 C CB -0.906 26.783 27.740 -0.084 0.000 1.888 14 C HN 0.695 nan 8.230 nan 0.000 0.519 15 N N 1.728 120.269 118.700 -0.265 0.000 2.818 15 N HA -0.171 4.569 4.740 0.000 0.000 0.250 15 N C -0.408 175.013 175.510 -0.148 0.000 1.108 15 N CA 1.471 54.385 53.050 -0.226 0.000 0.745 15 N CB -0.970 37.518 38.487 0.003 0.000 1.104 15 N HN 0.908 nan 8.380 nan 0.000 0.557 16 E N -1.201 118.834 120.200 -0.275 0.000 2.375 16 E HA 0.292 4.642 4.350 0.000 0.000 0.280 16 E C -1.217 175.385 176.600 0.004 0.000 0.972 16 E CA -0.845 55.553 56.400 -0.003 0.000 0.782 16 E CB 0.504 30.230 29.700 0.044 0.000 1.229 16 E HN 0.145 nan 8.360 nan 0.000 0.439 17 H N 1.110 120.223 119.070 0.072 0.000 3.070 17 H HA 0.200 4.756 4.556 0.000 0.000 0.313 17 H C -0.545 174.845 175.328 0.103 0.000 0.997 17 H CA 0.935 57.057 56.048 0.124 0.000 1.438 17 H CB 0.654 30.508 29.762 0.153 0.000 1.455 17 H HN 0.384 nan 8.280 nan 0.000 0.575 18 Q N 0.956 120.877 119.800 0.201 0.000 2.544 18 Q HA 0.244 4.584 4.340 0.000 0.000 0.291 18 Q C -0.967 175.157 176.000 0.205 0.000 1.068 18 Q CA -0.883 54.996 55.803 0.126 0.000 0.785 18 Q CB 1.664 30.379 28.738 -0.038 0.000 1.481 18 Q HN 0.724 nan 8.270 nan 0.000 0.430 19 E N 1.101 121.355 120.200 0.090 0.000 2.129 19 E HA 0.166 4.516 4.350 0.000 0.000 0.283 19 E C -0.906 175.698 176.600 0.007 0.000 1.080 19 E CA -0.102 56.356 56.400 0.097 0.000 0.867 19 E CB 0.289 30.019 29.700 0.049 0.000 1.056 19 E HN 0.502 nan 8.360 nan 0.000 0.404 20 H N 2.298 121.287 119.070 -0.135 0.000 2.517 20 H HA 0.321 4.877 4.556 0.000 0.000 0.346 20 H C -0.359 174.806 175.328 -0.272 0.000 1.222 20 H CA -0.524 55.424 56.048 -0.166 0.000 1.314 20 H CB 1.115 30.810 29.762 -0.111 0.000 1.609 20 H HN 0.488 nan 8.280 nan 0.000 0.571 21 E N 1.006 121.161 120.200 -0.075 0.000 2.248 21 E HA 0.440 4.790 4.350 0.000 0.000 0.267 21 E C -1.483 175.019 176.600 -0.163 0.000 0.877 21 E CA -0.812 55.506 56.400 -0.137 0.000 0.759 21 E CB 1.672 31.306 29.700 -0.110 0.000 1.182 21 E HN 0.293 nan 8.360 nan 0.000 0.418 22 V N 3.610 123.408 119.914 -0.193 0.000 2.435 22 V HA 0.425 4.545 4.120 0.000 0.000 0.290 22 V C -0.132 175.751 176.094 -0.351 0.000 1.030 22 V CA -0.545 61.616 62.300 -0.233 0.000 0.881 22 V CB 1.444 33.274 31.823 0.011 0.000 0.983 22 V HN 0.709 nan 8.190 nan 0.000 0.445 23 E N 3.342 123.362 120.200 -0.301 0.000 2.314 23 E HA 0.449 4.799 4.350 0.000 0.000 0.272 23 E C -1.109 175.398 176.600 -0.155 0.000 0.884 23 E CA -0.934 55.278 56.400 -0.313 0.000 0.753 23 E CB 2.071 31.640 29.700 -0.219 0.000 1.213 23 E HN 0.596 nan 8.360 nan 0.000 0.432 24 K N 2.006 122.349 120.400 -0.095 0.000 2.322 24 K HA 0.195 4.515 4.320 0.000 0.000 0.283 24 K C -0.460 176.118 176.600 -0.037 0.000 1.042 24 K CA -0.487 55.801 56.287 0.002 0.000 0.958 24 K CB 1.295 33.835 32.500 0.067 0.000 0.984 24 K HN 0.290 nan 8.250 nan 0.000 0.473 25 V N 4.477 124.373 119.914 -0.031 0.000 2.540 25 V HA -0.043 4.077 4.120 0.000 0.000 0.297 25 V C 0.668 176.750 176.094 -0.020 0.000 1.024 25 V CA 0.387 62.671 62.300 -0.026 0.000 1.105 25 V CB 0.012 31.826 31.823 -0.015 0.000 0.938 25 V HN 0.649 nan 8.190 nan 0.000 0.482 26 R N 3.157 123.644 120.500 -0.021 0.000 2.312 26 R HA 0.366 4.706 4.340 0.000 0.000 0.311 26 R C 0.111 176.406 176.300 -0.010 0.000 1.004 26 R CA -0.341 55.749 56.100 -0.017 0.000 0.902 26 R CB 1.180 31.467 30.300 -0.021 0.000 1.073 26 R HN 0.715 nan 8.270 nan 0.000 0.457 27 S N 1.411 117.107 115.700 -0.006 0.000 2.525 27 S HA 0.089 4.559 4.470 0.000 0.000 0.285 27 S C 0.558 175.157 174.600 -0.001 0.000 1.283 27 S CA -0.383 57.816 58.200 -0.002 0.000 1.072 27 S CB 0.969 64.168 63.200 -0.000 0.000 0.867 27 S HN 0.726 nan 8.310 nan 0.000 0.492 28 G N 2.452 111.253 108.800 0.003 0.000 2.636 28 G HA2 0.293 4.253 3.960 0.000 0.000 0.246 28 G HA3 0.293 4.253 3.960 0.000 0.000 0.246 28 G C -0.118 174.785 174.900 0.004 0.000 1.216 28 G CA -0.502 44.600 45.100 0.004 0.000 0.854 28 G HN 0.650 nan 8.290 nan 0.000 0.572 29 R N -0.056 120.446 120.500 0.003 0.000 2.486 29 R HA 0.250 4.590 4.340 0.000 0.000 0.286 29 R C 0.282 176.586 176.300 0.006 0.000 0.999 29 R CA -0.421 55.681 56.100 0.003 0.000 0.993 29 R CB 0.751 31.051 30.300 0.000 0.000 1.084 29 R HN 0.651 nan 8.270 nan 0.000 0.487 30 Q N 0.156 119.960 119.800 0.006 0.000 2.317 30 Q HA 0.113 4.453 4.340 0.000 0.000 0.229 30 Q C 0.747 176.750 176.000 0.005 0.000 0.984 30 Q CA -0.077 55.731 55.803 0.009 0.000 0.911 30 Q CB 1.518 30.262 28.738 0.010 0.000 1.217 30 Q HN 0.770 nan 8.270 nan 0.000 0.501 31 T N -3.482 111.076 114.554 0.007 0.000 3.014 31 T HA 0.199 4.549 4.350 0.000 0.000 0.250 31 T C 1.172 175.870 174.700 -0.003 0.000 1.060 31 T CA 0.331 62.433 62.100 0.004 0.000 1.040 31 T CB 0.092 68.966 68.868 0.009 0.000 0.971 31 T HN 0.937 nan 8.240 nan 0.000 0.497 32 G N 1.674 110.471 108.800 -0.004 0.000 2.249 32 G HA2 -0.260 3.700 3.960 0.000 0.000 0.273 32 G HA3 -0.260 3.700 3.960 0.000 0.000 0.273 32 G C 0.410 175.297 174.900 -0.021 0.000 1.036 32 G CA 0.723 45.812 45.100 -0.018 0.000 0.824 32 G HN 0.568 nan 8.290 nan 0.000 0.504 33 M N -1.813 117.785 119.600 -0.005 0.000 2.289 33 M HA 0.235 4.715 4.480 0.000 0.000 0.335 33 M C 1.018 177.333 176.300 0.026 0.000 0.961 33 M CA -0.272 55.029 55.300 0.002 0.000 1.018 33 M CB 0.605 33.210 32.600 0.008 0.000 1.678 33 M HN 0.045 nan 8.290 nan 0.000 0.589 34 K N -0.116 120.306 120.400 0.037 0.000 2.156 34 K HA -0.046 4.274 4.320 0.000 0.000 0.242 34 K C 0.392 177.059 176.600 0.112 0.000 1.033 34 K CA 0.151 56.492 56.287 0.091 0.000 0.878 34 K CB 0.223 32.784 32.500 0.101 0.000 1.057 34 K HN 0.206 nan 8.250 nan 0.000 0.505 35 W N 1.249 122.560 121.300 0.018 0.000 2.363 35 W HA -0.155 4.505 4.660 0.000 0.000 0.296 35 W C 1.436 177.974 176.519 0.032 0.000 1.212 35 W CA 0.945 58.303 57.345 0.021 0.000 1.260 35 W CB -0.184 29.292 29.460 0.027 0.000 1.131 35 W HN 0.560 nan 8.180 nan 0.000 0.530 36 I N 1.529 122.077 120.570 -0.038 0.000 2.264 36 I HA -0.305 3.865 4.170 0.000 0.000 0.248 36 I C 1.940 177.861 176.117 -0.326 0.000 1.111 36 I CA 2.067 63.185 61.300 -0.303 0.000 1.382 36 I CB -0.687 37.356 38.000 0.071 0.000 1.060 36 I HN 0.004 nan 8.210 nan 0.000 0.418 37 D N 0.111 120.395 120.400 -0.194 0.000 2.117 37 D HA -0.178 4.462 4.640 0.000 0.000 0.197 37 D C 2.304 178.435 176.300 -0.281 0.000 0.987 37 D CA 1.122 55.009 54.000 -0.189 0.000 0.829 37 D CB -0.222 40.520 40.800 -0.097 0.000 0.961 37 D HN 0.400 nan 8.370 nan 0.000 0.460 38 R N 0.659 120.981 120.500 -0.296 0.000 2.073 38 R HA -0.132 4.208 4.340 0.000 0.000 0.234 38 R C 2.430 178.494 176.300 -0.394 0.000 1.134 38 R CA 1.074 57.003 56.100 -0.284 0.000 0.952 38 R CB -0.284 29.891 30.300 -0.210 0.000 0.850 38 R HN 0.235 nan 8.270 nan 0.000 0.433 39 Q N 0.743 120.178 119.800 -0.609 0.000 2.135 39 Q HA -0.241 4.099 4.340 0.000 0.000 0.204 39 Q C 2.147 177.719 176.000 -0.713 0.000 0.981 39 Q CA 1.627 57.083 55.803 -0.579 0.000 0.856 39 Q CB 0.019 28.319 28.738 -0.730 0.000 0.902 39 Q HN 0.180 nan 8.270 nan 0.000 0.425 40 R N 0.369 120.305 120.500 -0.940 0.000 2.082 40 R HA -0.186 4.154 4.340 0.000 0.000 0.234 40 R C 1.954 177.832 176.300 -0.703 0.000 1.136 40 R CA 2.161 57.471 56.100 -1.317 0.000 0.935 40 R CB -0.091 29.725 30.300 -0.808 0.000 0.842 40 R HN 0.333 nan 8.270 nan 0.000 0.430 41 E N -0.470 119.471 120.200 -0.432 0.000 2.110 41 E HA -0.225 4.125 4.350 0.000 0.000 0.193 41 E C 2.174 178.638 176.600 -0.227 0.000 0.988 41 E CA 1.201 57.440 56.400 -0.268 0.000 0.804 41 E CB -0.098 29.488 29.700 -0.191 0.000 0.745 41 E HN 0.301 nan 8.360 nan 0.000 0.458 42 R N 0.779 121.133 120.500 -0.242 0.000 2.073 42 R HA -0.056 4.284 4.340 0.000 0.000 0.229 42 R C 1.372 177.596 176.300 -0.128 0.000 1.120 42 R CA 1.246 57.251 56.100 -0.158 0.000 0.967 42 R CB 0.156 30.375 30.300 -0.134 0.000 0.862 42 R HN 0.035 nan 8.270 nan 0.000 0.436 43 N N -0.041 118.556 118.700 -0.172 0.000 2.336 43 N HA 0.043 4.783 4.740 0.000 0.000 0.189 43 N C -0.722 174.763 175.510 -0.042 0.000 1.113 43 N CA 0.309 53.323 53.050 -0.059 0.000 0.858 43 N CB 0.851 39.376 38.487 0.063 0.000 0.970 43 N HN -0.000 nan 8.380 nan 0.000 0.471 44 S N -0.126 115.502 115.700 -0.121 0.000 2.422 44 S HA 0.659 5.129 4.470 0.000 0.000 0.298 44 S C 0.739 175.314 174.600 -0.042 0.000 1.118 44 S CA -0.713 57.448 58.200 -0.066 0.000 1.083 44 S CB 1.684 64.813 63.200 -0.118 0.000 0.971 44 S HN 0.371 nan 8.310 nan 0.000 0.478 45 G N 2.206 111.000 108.800 -0.010 0.000 3.310 45 G HA2 0.541 4.501 3.960 0.000 0.000 0.174 45 G HA3 0.541 4.501 3.960 0.000 0.000 0.174 45 G C -0.611 174.288 174.900 -0.001 0.000 1.097 45 G CA -0.769 44.326 45.100 -0.010 0.000 0.795 45 G HN 0.603 nan 8.290 nan 0.000 0.670 46 I N 2.074 122.645 120.570 0.002 0.000 2.496 46 I HA 0.430 4.600 4.170 0.000 0.000 0.285 46 I C 1.164 177.287 176.117 0.009 0.000 1.080 46 I CA 1.054 62.356 61.300 0.004 0.000 1.404 46 I CB 0.339 38.341 38.000 0.003 0.000 1.403 46 I HN 1.064 nan 8.210 nan 0.000 0.539 47 G N 5.261 114.067 108.800 0.009 0.000 2.681 47 G HA2 -0.294 3.666 3.960 0.000 0.000 0.220 47 G HA3 -0.294 3.666 3.960 0.000 0.000 0.220 47 G C -0.275 174.636 174.900 0.018 0.000 1.353 47 G CA -0.385 44.722 45.100 0.012 0.000 0.872 47 G HN 0.886 nan 8.290 nan 0.000 0.557 48 N N 0.723 119.435 118.700 0.019 0.000 2.407 48 N HA 0.234 4.974 4.740 0.000 0.000 0.250 48 N C 0.456 175.990 175.510 0.040 0.000 1.236 48 N CA 0.837 53.902 53.050 0.025 0.000 0.879 48 N CB 0.422 38.920 38.487 0.018 0.000 1.088 48 N HN 0.429 nan 8.380 nan 0.000 0.450 49 D N 2.777 123.213 120.400 0.059 0.000 2.491 49 D HA 0.199 4.839 4.640 0.000 0.000 0.228 49 D C 1.306 177.677 176.300 0.119 0.000 1.183 49 D CA 0.507 54.571 54.000 0.106 0.000 0.827 49 D CB -0.446 40.441 40.800 0.145 0.000 0.989 49 D HN 0.767 nan 8.370 nan 0.000 0.494 50 G N 3.067 111.895 108.800 0.047 0.000 2.622 50 G HA2 -0.465 3.495 3.960 0.000 0.000 0.307 50 G HA3 -0.465 3.495 3.960 0.000 0.000 0.307 50 G C 1.242 176.098 174.900 -0.073 0.000 1.226 50 G CA 0.879 45.974 45.100 -0.007 0.000 0.997 50 G HN 0.412 nan 8.290 nan 0.000 0.551 51 K N -0.083 120.187 120.400 -0.216 0.000 2.063 51 K HA 0.023 4.343 4.320 0.000 0.000 0.208 51 K C 2.277 178.667 176.600 -0.350 0.000 1.048 51 K CA 2.405 58.477 56.287 -0.359 0.000 0.928 51 K CB -0.420 31.726 32.500 -0.590 0.000 0.713 51 K HN 0.455 nan 8.250 nan 0.000 0.442 52 F N 1.754 121.692 119.950 -0.021 0.000 2.771 52 F HA 0.043 4.570 4.527 0.000 0.000 0.299 52 F C 1.361 177.148 175.800 -0.022 0.000 1.177 52 F CA 0.135 58.118 58.000 -0.029 0.000 1.450 52 F CB 0.230 39.204 39.000 -0.044 0.000 1.114 52 F HN 0.012 nan 8.300 nan 0.000 0.587 53 S N -1.057 114.694 115.700 0.086 0.000 2.539 53 S HA 0.118 4.588 4.470 0.000 0.000 0.221 53 S C 0.718 175.332 174.600 0.023 0.000 0.987 53 S CA -0.316 57.918 58.200 0.056 0.000 0.929 53 S CB 0.076 63.300 63.200 0.041 0.000 0.832 53 S HN 0.175 nan 8.310 nan 0.000 0.492 54 K N 1.593 121.997 120.400 0.005 0.000 2.102 54 K HA 0.499 4.819 4.320 0.000 0.000 0.244 54 K C -0.119 176.485 176.600 0.007 0.000 1.021 54 K CA -0.472 55.811 56.287 -0.006 0.000 0.913 54 K CB 0.985 33.466 32.500 -0.031 0.000 1.062 54 K HN 0.097 nan 8.250 nan 0.000 0.485 55 V N -1.390 118.526 119.914 0.003 0.000 2.960 55 V HA 0.483 4.603 4.120 0.000 0.000 0.315 55 V C -2.500 173.596 176.094 0.004 0.000 1.087 55 V CA -2.300 60.004 62.300 0.007 0.000 0.982 55 V CB 0.789 32.615 31.823 0.006 0.000 1.039 55 V HN 0.618 nan 8.190 nan 0.000 0.437 56 P HA 0.306 nan 4.420 nan 0.000 0.265 56 P C 0.618 177.919 177.300 0.002 0.000 1.187 56 P CA 0.781 63.883 63.100 0.005 0.000 0.766 56 P CB 0.242 31.946 31.700 0.007 0.000 0.820 57 G N 1.192 109.992 108.800 0.001 0.000 2.481 57 G HA2 0.432 4.392 3.960 0.000 0.000 0.251 57 G HA3 0.432 4.392 3.960 0.000 0.000 0.251 57 G C 0.509 175.409 174.900 0.000 0.000 1.492 57 G CA -0.019 45.080 45.100 -0.000 0.000 1.060 57 G HN 0.651 nan 8.290 nan 0.000 0.553 58 G N -1.919 106.881 108.800 -0.000 0.000 2.945 58 G HA2 0.540 4.500 3.960 0.000 0.000 0.156 58 G HA3 0.540 4.500 3.960 0.000 0.000 0.156 58 G C -1.126 173.774 174.900 -0.001 0.000 1.375 58 G CA -0.297 44.803 45.100 -0.000 0.000 1.039 58 G HN 0.470 nan 8.290 nan 0.000 0.586 59 D N -0.999 119.400 120.400 -0.001 0.000 2.661 59 D HA 0.426 5.066 4.640 0.000 0.000 0.228 59 D C -0.884 175.415 176.300 -0.002 0.000 1.183 59 D CA -0.562 53.436 54.000 -0.003 0.000 0.844 59 D CB 2.665 43.463 40.800 -0.004 0.000 1.555 59 D HN 0.091 nan 8.370 nan 0.000 0.453 60 K N 1.528 121.926 120.400 -0.003 0.000 2.144 60 K HA 0.309 4.629 4.320 0.000 0.000 0.270 60 K C -1.246 175.352 176.600 -0.003 0.000 1.005 60 K CA -1.344 54.941 56.287 -0.002 0.000 0.932 60 K CB 0.789 33.287 32.500 -0.002 0.000 1.021 60 K HN 0.076 nan 8.250 nan 0.000 0.462 61 P HA -0.141 nan 4.420 nan 0.000 0.217 61 P C -0.447 176.851 177.300 -0.004 0.000 1.151 61 P CA 1.295 64.395 63.100 -0.001 0.000 0.849 61 P CB 0.275 31.976 31.700 0.002 0.000 0.787 62 T N 0.535 115.086 114.554 -0.005 0.000 2.912 62 T HA 0.339 4.689 4.350 0.000 0.000 0.299 62 T C -0.219 174.469 174.700 -0.020 0.000 1.052 62 T CA -0.815 61.279 62.100 -0.011 0.000 0.996 62 T CB 2.393 71.258 68.868 -0.005 0.000 1.070 62 T HN -0.154 nan 8.240 nan 0.000 0.465 63 K N 1.866 122.244 120.400 -0.036 0.000 2.090 63 K HA 0.524 4.844 4.320 0.000 0.000 0.249 63 K C 0.156 176.707 176.600 -0.081 0.000 0.995 63 K CA -0.716 55.542 56.287 -0.049 0.000 0.914 63 K CB 1.612 34.082 32.500 -0.051 0.000 1.057 63 K HN 0.448 nan 8.250 nan 0.000 0.462 64 K N 0.467 120.813 120.400 -0.091 0.000 2.127 64 K HA 0.215 4.535 4.320 0.000 0.000 0.240 64 K C -0.247 176.207 176.600 -0.243 0.000 1.024 64 K CA -0.345 55.854 56.287 -0.148 0.000 0.918 64 K CB 0.649 33.097 32.500 -0.087 0.000 1.108 64 K HN 0.375 nan 8.250 nan 0.000 0.485 65 T N 1.534 115.835 114.554 -0.420 0.000 2.752 65 T HA 0.018 4.368 4.350 0.000 0.000 0.295 65 T C -0.447 174.089 174.700 -0.274 0.000 0.923 65 T CA 0.028 61.809 62.100 -0.532 0.000 1.112 65 T CB 0.198 68.355 68.868 -1.184 0.000 0.884 65 T HN 0.353 nan 8.240 nan 0.000 0.525 66 D N 4.567 124.861 120.400 -0.177 0.000 2.622 66 D HA 0.319 4.959 4.640 0.000 0.000 0.262 66 D C -0.214 176.051 176.300 -0.059 0.000 1.189 66 D CA -0.339 53.611 54.000 -0.083 0.000 0.985 66 D CB -0.203 40.562 40.800 -0.059 0.000 0.994 66 D HN 0.420 nan 8.370 nan 0.000 0.513 67 L N 0.750 121.941 121.223 -0.053 0.000 2.358 67 L HA 0.564 4.904 4.340 0.000 0.000 0.268 67 L C 0.602 177.417 176.870 -0.091 0.000 1.032 67 L CA -0.992 53.792 54.840 -0.094 0.000 0.805 67 L CB 1.565 43.505 42.059 -0.197 0.000 1.253 67 L HN -0.170 nan 8.230 nan 0.000 0.452 68 K N 0.624 120.905 120.400 -0.199 0.000 2.324 68 K HA 0.475 4.796 4.320 0.000 0.000 0.253 68 K C -1.821 174.618 176.600 -0.268 0.000 0.932 68 K CA -0.649 55.572 56.287 -0.110 0.000 0.799 68 K CB 1.986 34.450 32.500 -0.061 0.000 1.154 68 K HN 0.281 nan 8.250 nan 0.000 0.425 69 Y N 2.073 122.322 120.300 -0.085 0.000 2.402 69 Y HA 0.303 4.853 4.550 0.000 0.000 0.332 69 Y C 0.187 176.187 175.900 0.165 0.000 0.960 69 Y CA -0.774 57.312 58.100 -0.025 0.000 1.228 69 Y CB 1.083 39.373 38.460 -0.284 0.000 1.120 69 Y HN 0.166 nan 8.280 nan 0.000 0.491 70 R N 2.088 122.700 120.500 0.186 0.000 2.229 70 R HA 0.291 4.631 4.340 0.000 0.000 0.328 70 R C -0.616 175.675 176.300 -0.014 0.000 1.009 70 R CA -0.550 55.613 56.100 0.105 0.000 0.864 70 R CB 1.311 31.610 30.300 -0.002 0.000 1.085 70 R HN 0.754 nan 8.270 nan 0.000 0.453 71 C N 3.609 122.818 119.300 -0.152 0.000 2.555 71 C HA 0.201 4.661 4.460 0.000 0.000 0.385 71 C C 2.128 176.934 174.990 -0.306 0.000 1.296 71 C CA -0.316 58.355 59.018 -0.577 0.000 1.757 71 C CB -0.563 26.915 27.740 -0.436 0.000 2.445 71 C HN 1.013 nan 8.230 nan 0.000 0.571 72 G N 3.743 112.367 108.800 -0.294 0.000 2.503 72 G HA2 -0.256 3.704 3.960 0.000 0.000 0.221 72 G HA3 -0.256 3.704 3.960 0.000 0.000 0.221 72 G C 1.334 176.167 174.900 -0.111 0.000 1.131 72 G CA 1.484 46.495 45.100 -0.148 0.000 0.756 72 G HN 0.907 nan 8.290 nan 0.000 0.572 73 E N -0.634 119.491 120.200 -0.124 0.000 2.041 73 E HA -0.076 4.274 4.350 0.000 0.000 0.202 73 E C 2.750 179.307 176.600 -0.072 0.000 0.945 73 E CA 0.755 57.107 56.400 -0.080 0.000 0.878 73 E CB -0.359 29.303 29.700 -0.065 0.000 0.886 73 E HN 0.367 nan 8.360 nan 0.000 0.487 74 C N 0.476 119.733 119.300 -0.072 0.000 2.413 74 C HA 0.202 4.662 4.460 0.000 0.000 0.292 74 C C 1.918 176.875 174.990 -0.056 0.000 1.435 74 C CA 0.414 59.398 59.018 -0.056 0.000 1.791 74 C CB -1.638 26.075 27.740 -0.045 0.000 1.784 74 C HN 0.777 nan 8.230 nan 0.000 0.548 75 G N 0.343 109.104 108.800 -0.065 0.000 2.175 75 G HA2 -0.277 3.683 3.960 0.000 0.000 0.265 75 G HA3 -0.277 3.683 3.960 0.000 0.000 0.265 75 G C 0.032 174.918 174.900 -0.024 0.000 0.979 75 G CA 0.713 45.783 45.100 -0.050 0.000 0.663 75 G HN 0.777 nan 8.290 nan 0.000 0.533 76 K N 0.420 120.816 120.400 -0.005 0.000 2.144 76 K HA 0.700 5.021 4.320 0.000 0.000 0.270 76 K C 0.625 177.335 176.600 0.184 0.000 1.005 76 K CA 0.061 56.365 56.287 0.027 0.000 0.932 76 K CB 1.530 33.960 32.500 -0.116 0.000 1.021 76 K HN 0.390 nan 8.250 nan 0.000 0.462 77 A N 2.104 125.051 122.820 0.212 0.000 2.261 77 A HA 0.528 4.848 4.320 0.000 0.000 0.323 77 A C -0.752 177.108 177.584 0.460 0.000 1.107 77 A CA -0.402 51.814 52.037 0.299 0.000 0.883 77 A CB 0.613 19.714 19.000 0.168 0.000 1.251 77 A HN 0.974 nan 8.150 nan 0.000 0.502 78 H N -1.353 117.870 119.070 0.256 0.000 3.064 78 H HA 0.595 5.151 4.556 0.000 0.000 0.352 78 H C -2.216 173.248 175.328 0.226 0.000 1.260 78 H CA -0.860 55.297 56.048 0.182 0.000 1.160 78 H CB 0.235 30.005 29.762 0.013 0.000 1.879 78 H HN 0.514 nan 8.280 nan 0.000 0.544 79 L N 1.599 122.854 121.223 0.053 0.000 2.334 79 L HA 0.700 5.040 4.340 0.000 0.000 0.270 79 L C 0.349 177.216 176.870 -0.005 0.000 1.018 79 L CA -0.932 53.937 54.840 0.048 0.000 0.811 79 L CB 1.601 43.714 42.059 0.090 0.000 1.271 79 L HN 0.516 nan 8.230 nan 0.000 0.443 80 R N 0.080 120.613 120.500 0.055 0.000 2.771 80 R HA 0.305 4.645 4.340 0.000 0.000 0.274 80 R C -0.993 175.379 176.300 0.119 0.000 0.987 80 R CA -0.986 55.136 56.100 0.036 0.000 0.908 80 R CB 2.315 32.565 30.300 -0.085 0.000 1.213 80 R HN 0.560 nan 8.270 nan 0.000 0.468 81 E N 0.535 120.801 120.200 0.110 0.000 2.437 81 E HA 0.056 4.406 4.350 0.000 0.000 0.263 81 E C -0.287 176.436 176.600 0.205 0.000 1.030 81 E CA 0.250 56.725 56.400 0.126 0.000 0.934 81 E CB 0.724 30.491 29.700 0.112 0.000 0.943 81 E HN 0.692 nan 8.360 nan 0.000 0.444 82 G N 2.484 111.374 108.800 0.151 0.000 2.601 82 G HA2 0.522 4.482 3.960 0.000 0.000 0.317 82 G HA3 0.522 4.482 3.960 0.000 0.000 0.317 82 G C -1.645 173.388 174.900 0.220 0.000 1.246 82 G CA -0.633 44.525 45.100 0.096 0.000 1.012 82 G HN 0.683 nan 8.290 nan 0.000 0.494 83 W N -0.519 120.797 121.300 0.026 0.000 3.259 83 W HA 0.673 5.333 4.660 0.000 0.000 0.331 83 W C -0.234 176.289 176.519 0.006 0.000 1.144 83 W CA -1.632 55.720 57.345 0.012 0.000 1.227 83 W CB 0.874 30.339 29.460 0.007 0.000 1.371 83 W HN 0.549 nan 8.180 nan 0.000 0.491 84 R N 2.592 123.138 120.500 0.077 0.000 2.538 84 R HA 0.342 4.682 4.340 0.000 0.000 0.273 84 R C -0.236 176.076 176.300 0.020 0.000 0.967 84 R CA 1.287 57.394 56.100 0.012 0.000 1.101 84 R CB 0.195 30.529 30.300 0.056 0.000 0.908 84 R HN 0.709 nan 8.270 nan 0.000 0.411 85 A N 1.835 124.619 122.820 -0.059 0.000 2.513 85 A HA 0.385 4.705 4.320 0.000 0.000 0.285 85 A C 0.758 178.316 177.584 -0.043 0.000 1.047 85 A CA -0.293 51.725 52.037 -0.032 0.000 0.864 85 A CB 1.338 20.271 19.000 -0.112 0.000 1.373 85 A HN 0.765 nan 8.150 nan 0.000 0.403 86 G N 1.320 110.115 108.800 -0.009 0.000 2.529 86 G HA2 -0.065 3.895 3.960 0.000 0.000 0.219 86 G HA3 -0.065 3.895 3.960 0.000 0.000 0.219 86 G C 0.845 175.729 174.900 -0.026 0.000 1.177 86 G CA 1.249 46.341 45.100 -0.014 0.000 0.773 86 G HN 0.769 nan 8.290 nan 0.000 0.573 87 R N -1.634 118.850 120.500 -0.027 0.000 2.774 87 R HA 0.599 4.939 4.340 0.000 0.000 0.272 87 R C -2.124 174.141 176.300 -0.059 0.000 1.000 87 R CA -0.863 55.214 56.100 -0.037 0.000 0.906 87 R CB 2.022 32.310 30.300 -0.020 0.000 1.227 87 R HN 0.155 nan 8.270 nan 0.000 0.468 88 L N 1.880 123.050 121.223 -0.089 0.000 2.446 88 L HA 0.447 4.787 4.340 0.000 0.000 0.268 88 L C -1.459 175.292 176.870 -0.198 0.000 0.975 88 L CA -0.250 54.490 54.840 -0.167 0.000 0.848 88 L CB 1.843 43.755 42.059 -0.244 0.000 1.225 88 L HN 0.529 nan 8.230 nan 0.000 0.410 89 E N 3.506 123.591 120.200 -0.192 0.000 2.171 89 E HA 0.540 4.890 4.350 0.000 0.000 0.271 89 E C -1.331 175.150 176.600 -0.198 0.000 0.916 89 E CA -0.177 56.154 56.400 -0.114 0.000 0.774 89 E CB 1.301 30.988 29.700 -0.021 0.000 1.128 89 E HN 0.391 nan 8.360 nan 0.000 0.403 90 F N 1.579 121.549 119.950 0.034 0.000 2.375 90 F HA 0.266 4.793 4.527 0.000 0.000 0.333 90 F C 0.687 176.515 175.800 0.046 0.000 1.104 90 F CA -0.331 57.697 58.000 0.046 0.000 1.149 90 F CB 1.045 40.064 39.000 0.031 0.000 1.190 90 F HN 0.218 nan 8.300 nan 0.000 0.533 91 Q N 3.199 123.142 119.800 0.239 0.000 2.431 91 Q HA 0.337 4.677 4.340 0.000 0.000 0.249 91 Q C -0.660 175.430 176.000 0.150 0.000 1.025 91 Q CA -0.516 55.379 55.803 0.154 0.000 0.835 91 Q CB 1.307 30.114 28.738 0.114 0.000 1.207 91 Q HN 0.690 nan 8.270 nan 0.000 0.490 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 56.449 56.400 0.082 0.000 0.976 92 E CB 0.000 29.744 29.700 0.074 0.000 0.812 92 E HN 0.000 nan 8.360 nan 0.000 0.440