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 1exu_1_B DATA FIRST_RESID 1 DATA SEQUENCE IQRTPKIQVY SRHPAENGKS NFLNcYVSGF HPSDIEVDLL KNGERIEKVE DATA SEQUENCE HSDLSFSKDW SFYLLYYTEF TPTEKDEYAc RVNHVTLSQP KIVKWDRDM 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.141 176.117 0.041 0.000 1.063 1 I CA 0.000 61.286 61.300 -0.023 0.000 1.566 1 I CB 0.000 37.973 38.000 -0.045 0.000 1.214 2 Q N 1.425 121.280 119.800 0.092 0.000 2.337 2 Q HA 0.750 5.090 4.340 0.000 0.000 0.270 2 Q C -1.276 174.835 176.000 0.184 0.000 1.043 2 Q CA -0.901 55.014 55.803 0.186 0.000 0.794 2 Q CB 3.215 32.054 28.738 0.168 0.000 1.281 2 Q HN 0.501 nan 8.270 nan 0.000 0.446 3 R N 0.763 121.416 120.500 0.256 0.000 2.561 3 R HA 0.326 4.666 4.340 0.000 0.000 0.297 3 R C -0.433 175.963 176.300 0.160 0.000 0.969 3 R CA -0.473 55.739 56.100 0.188 0.000 0.879 3 R CB 2.060 32.467 30.300 0.179 0.000 1.178 3 R HN 0.622 nan 8.270 nan 0.000 0.445 4 T N 2.770 117.386 114.554 0.104 0.000 2.870 4 T HA 0.258 4.608 4.350 0.000 0.000 0.300 4 T C -1.880 172.830 174.700 0.017 0.000 0.989 4 T CA -1.414 60.708 62.100 0.038 0.000 1.139 4 T CB 0.666 69.569 68.868 0.058 0.000 0.920 4 T HN 0.281 nan 8.240 nan 0.000 0.537 5 P HA 0.212 nan 4.420 nan 0.000 0.269 5 P C -0.608 176.713 177.300 0.035 0.000 1.215 5 P CA -0.370 62.738 63.100 0.012 0.000 0.780 5 P CB 0.558 32.112 31.700 -0.244 0.000 0.898 6 K N 2.462 122.911 120.400 0.082 0.000 2.182 6 K HA 0.504 4.824 4.320 0.000 0.000 0.262 6 K C -0.682 175.952 176.600 0.056 0.000 0.957 6 K CA -0.892 55.436 56.287 0.068 0.000 0.842 6 K CB 0.838 33.388 32.500 0.083 0.000 1.099 6 K HN 0.431 nan 8.250 nan 0.000 0.438 7 I N 3.031 123.640 120.570 0.066 0.000 2.509 7 I HA 0.262 4.432 4.170 0.000 0.000 0.293 7 I C -0.583 175.622 176.117 0.146 0.000 1.020 7 I CA -0.535 60.813 61.300 0.080 0.000 1.088 7 I CB 2.153 40.180 38.000 0.046 0.000 1.267 7 I HN 0.446 nan 8.210 nan 0.000 0.430 8 Q N 4.732 124.662 119.800 0.216 0.000 2.359 8 Q HA 0.733 5.073 4.340 0.000 0.000 0.274 8 Q C -1.615 174.544 176.000 0.265 0.000 1.074 8 Q CA -0.843 55.147 55.803 0.311 0.000 0.810 8 Q CB 3.492 32.512 28.738 0.470 0.000 1.342 8 Q HN 0.371 nan 8.270 nan 0.000 0.427 9 V N 2.702 122.772 119.914 0.261 0.000 2.638 9 V HA 0.693 4.813 4.120 0.000 0.000 0.306 9 V C -1.249 174.950 176.094 0.174 0.000 1.052 9 V CA -0.812 61.524 62.300 0.059 0.000 0.885 9 V CB 0.834 32.724 31.823 0.113 0.000 0.999 9 V HN 0.786 nan 8.190 nan 0.000 0.424 10 Y N 1.186 121.420 120.300 -0.110 0.000 2.677 10 Y HA 0.764 5.314 4.550 0.000 0.000 0.334 10 Y C -0.226 175.475 175.900 -0.331 0.000 1.196 10 Y CA -1.170 56.860 58.100 -0.118 0.000 1.059 10 Y CB 0.832 39.302 38.460 0.016 0.000 1.315 10 Y HN 0.565 nan 8.280 nan 0.000 0.455 11 S N 1.030 116.690 115.700 -0.067 0.000 2.672 11 S HA 0.470 4.940 4.470 0.000 0.000 0.276 11 S C 0.774 175.407 174.600 0.054 0.000 1.207 11 S CA -0.830 57.292 58.200 -0.130 0.000 1.002 11 S CB 2.170 65.400 63.200 0.050 0.000 0.998 11 S HN 0.900 nan 8.310 nan 0.000 0.542 12 R N 0.247 120.727 120.500 -0.033 0.000 2.066 12 R HA -0.019 4.321 4.340 0.000 0.000 0.232 12 R C 0.119 176.247 176.300 -0.287 0.000 1.131 12 R CA 1.164 57.134 56.100 -0.217 0.000 0.955 12 R CB -0.219 29.831 30.300 -0.416 0.000 0.851 12 R HN 0.741 nan 8.270 nan 0.000 0.432 13 H N -0.746 118.416 119.070 0.153 0.000 2.676 13 H HA 0.370 4.926 4.556 0.000 0.000 0.352 13 H C -2.253 173.171 175.328 0.160 0.000 1.193 13 H CA -2.760 53.367 56.048 0.131 0.000 1.243 13 H CB 0.804 30.639 29.762 0.122 0.000 1.751 13 H HN 0.021 nan 8.280 nan 0.000 0.567 14 P HA 0.051 nan 4.420 nan 0.000 0.267 14 P C -0.585 176.859 177.300 0.240 0.000 1.200 14 P CA -0.192 63.040 63.100 0.221 0.000 0.772 14 P CB 0.320 32.110 31.700 0.151 0.000 0.855 15 A N 2.006 124.987 122.820 0.269 0.000 2.505 15 A HA 0.414 4.734 4.320 0.000 0.000 0.271 15 A C 0.700 178.367 177.584 0.139 0.000 1.112 15 A CA 0.241 52.438 52.037 0.267 0.000 0.781 15 A CB -1.116 18.052 19.000 0.278 0.000 1.059 15 A HN 0.568 nan 8.150 nan 0.000 0.508 16 E N 3.869 124.132 120.200 0.104 0.000 2.346 16 E HA 0.310 4.660 4.350 0.000 0.000 0.239 16 E C -0.288 176.320 176.600 0.013 0.000 0.943 16 E CA -0.942 55.487 56.400 0.048 0.000 0.751 16 E CB 0.086 29.810 29.700 0.039 0.000 1.241 16 E HN 0.700 nan 8.360 nan 0.000 0.423 17 N N 1.478 120.183 118.700 0.008 0.000 2.202 17 N HA 0.050 4.790 4.740 0.000 0.000 0.283 17 N C 1.308 176.803 175.510 -0.024 0.000 1.391 17 N CA 1.992 55.036 53.050 -0.011 0.000 0.910 17 N CB 0.264 38.748 38.487 -0.006 0.000 1.267 17 N HN 1.098 nan 8.380 nan 0.000 0.493 18 G N -0.455 108.316 108.800 -0.049 0.000 2.284 18 G HA2 -0.195 3.765 3.960 0.000 0.000 0.201 18 G HA3 -0.195 3.765 3.960 0.000 0.000 0.201 18 G C 0.261 175.126 174.900 -0.057 0.000 0.998 18 G CA 0.278 45.350 45.100 -0.047 0.000 0.651 18 G HN 0.856 nan 8.290 nan 0.000 0.489 19 K N 0.801 121.166 120.400 -0.058 0.000 2.143 19 K HA 0.841 5.161 4.320 0.000 0.000 0.272 19 K C 0.472 177.022 176.600 -0.085 0.000 1.001 19 K CA 0.419 56.676 56.287 -0.050 0.000 0.915 19 K CB 1.271 33.760 32.500 -0.019 0.000 1.047 19 K HN 1.136 nan 8.250 nan 0.000 0.458 20 S N 2.036 117.698 115.700 -0.063 0.000 2.515 20 S HA 0.118 4.588 4.470 0.000 0.000 0.285 20 S C -0.047 174.544 174.600 -0.015 0.000 1.265 20 S CA -0.413 57.739 58.200 -0.080 0.000 1.079 20 S CB -0.333 62.834 63.200 -0.054 0.000 0.877 20 S HN 0.755 nan 8.310 nan 0.000 0.493 21 N N 2.618 121.302 118.700 -0.027 0.000 3.312 21 N HA 0.621 5.361 4.740 0.000 0.000 0.361 21 N C -1.674 173.943 175.510 0.179 0.000 1.476 21 N CA -0.562 52.616 53.050 0.213 0.000 0.669 21 N CB 0.572 39.226 38.487 0.279 0.000 1.629 21 N HN 0.521 nan 8.380 nan 0.000 0.612 22 F N 0.361 120.493 119.950 0.303 0.000 2.604 22 F HA 0.411 4.938 4.527 0.000 0.000 0.316 22 F C -0.883 174.658 175.800 -0.432 0.000 1.136 22 F CA -0.691 57.288 58.000 -0.035 0.000 0.989 22 F CB 1.437 40.393 39.000 -0.074 0.000 1.258 22 F HN 0.132 nan 8.300 nan 0.000 0.451 23 L N 5.048 125.900 121.223 -0.618 0.000 2.307 23 L HA 0.585 4.925 4.340 0.000 0.000 0.284 23 L C -1.019 175.573 176.870 -0.464 0.000 1.023 23 L CA -0.419 53.887 54.840 -0.890 0.000 0.810 23 L CB 0.955 42.215 42.059 -1.331 0.000 1.231 23 L HN 0.467 nan 8.230 nan 0.000 0.423 24 N N 3.636 122.004 118.700 -0.553 0.000 2.321 24 N HA 0.367 5.107 4.740 0.000 0.000 0.299 24 N C -1.449 173.786 175.510 -0.457 0.000 1.048 24 N CA -0.315 52.449 53.050 -0.476 0.000 0.836 24 N CB 2.049 40.072 38.487 -0.773 0.000 1.269 24 N HN 0.565 nan 8.380 nan 0.000 0.486 25 c N 3.478 121.989 118.600 -0.149 0.000 2.301 25 c HA 0.448 5.018 4.570 0.000 0.000 0.323 25 c C -0.975 173.203 174.090 0.146 0.000 1.265 25 c CA -0.681 55.631 56.329 -0.030 0.000 1.503 25 c CB -1.154 41.363 42.510 0.013 0.000 2.195 25 c HN 0.704 nan 8.230 nan 0.000 0.477 26 Y N 6.353 126.675 120.300 0.037 0.000 2.402 26 Y HA 0.632 5.182 4.550 0.000 0.000 0.332 26 Y C -0.572 175.452 175.900 0.207 0.000 0.960 26 Y CA -0.599 57.602 58.100 0.168 0.000 1.228 26 Y CB 1.004 39.608 38.460 0.241 0.000 1.120 26 Y HN 0.539 nan 8.280 nan 0.000 0.491 27 V N 5.642 125.475 119.914 -0.135 0.000 2.472 27 V HA 0.780 4.900 4.120 0.000 0.000 0.290 27 V C -0.290 175.775 176.094 -0.048 0.000 1.037 27 V CA -0.243 62.019 62.300 -0.064 0.000 0.908 27 V CB 1.024 32.843 31.823 -0.007 0.000 0.985 27 V HN 0.834 nan 8.190 nan 0.000 0.454 28 S N 1.670 117.413 115.700 0.071 0.000 2.615 28 S HA 0.747 5.217 4.470 0.000 0.000 0.269 28 S C 0.318 175.026 174.600 0.181 0.000 1.161 28 S CA 0.102 58.356 58.200 0.090 0.000 0.817 28 S CB 1.499 64.580 63.200 -0.197 0.000 1.131 28 S HN 2.368 nan 8.310 nan 0.000 0.467 29 G N 0.417 109.250 108.800 0.056 0.000 2.147 29 G HA2 -0.142 3.818 3.960 0.000 0.000 0.244 29 G HA3 -0.142 3.818 3.960 0.000 0.000 0.244 29 G C -0.273 174.703 174.900 0.127 0.000 1.005 29 G CA 0.529 45.673 45.100 0.074 0.000 0.713 29 G HN 1.766 nan 8.290 nan 0.000 0.515 30 F N -1.073 118.931 119.950 0.090 0.000 2.523 30 F HA 0.930 5.457 4.527 0.000 0.000 0.329 30 F C -0.001 175.970 175.800 0.284 0.000 1.061 30 F CA -1.920 56.101 58.000 0.035 0.000 0.967 30 F CB 1.574 40.410 39.000 -0.272 0.000 1.218 30 F HN 0.176 nan 8.300 nan 0.000 0.480 31 H N 1.055 120.378 119.070 0.421 0.000 3.129 31 H HA 0.306 4.863 4.556 0.000 0.000 0.342 31 H C -3.011 172.594 175.328 0.461 0.000 1.092 31 H CA -1.383 54.934 56.048 0.448 0.000 1.310 31 H CB 3.094 33.010 29.762 0.257 0.000 1.932 31 H HN 0.484 nan 8.280 nan 0.000 0.507 32 P HA 0.011 nan 4.420 nan 0.000 0.286 32 P C 0.715 178.075 177.300 0.099 0.000 1.293 32 P CA -0.104 63.099 63.100 0.173 0.000 0.770 32 P CB 0.721 32.482 31.700 0.102 0.000 1.206 33 S N -2.626 112.842 115.700 -0.388 0.000 2.555 33 S HA -0.031 4.439 4.470 0.000 0.000 0.230 33 S C 0.410 174.922 174.600 -0.147 0.000 0.978 33 S CA 0.127 57.937 58.200 -0.650 0.000 0.934 33 S CB -0.887 61.449 63.200 -1.441 0.000 0.766 33 S HN 0.332 nan 8.310 nan 0.000 0.533 34 D N 1.657 122.008 120.400 -0.081 0.000 2.358 34 D HA 0.442 5.082 4.640 0.000 0.000 0.258 34 D C -0.525 175.748 176.300 -0.045 0.000 1.223 34 D CA 0.294 54.244 54.000 -0.083 0.000 0.886 34 D CB 0.992 41.718 40.800 -0.123 0.000 1.120 34 D HN 0.347 nan 8.370 nan 0.000 0.482 35 I N 0.880 121.416 120.570 -0.056 0.000 2.913 35 I HA 0.177 4.347 4.170 0.000 0.000 0.302 35 I C -1.265 174.794 176.117 -0.097 0.000 1.246 35 I CA -0.586 60.651 61.300 -0.104 0.000 1.010 35 I CB 2.818 40.621 38.000 -0.328 0.000 1.259 35 I HN 0.084 nan 8.210 nan 0.000 0.434 36 E N 4.859 124.983 120.200 -0.126 0.000 2.218 36 E HA 0.599 4.949 4.350 0.000 0.000 0.263 36 E C -1.824 174.646 176.600 -0.217 0.000 0.879 36 E CA -0.589 55.735 56.400 -0.126 0.000 0.762 36 E CB 2.212 31.855 29.700 -0.095 0.000 1.166 36 E HN 0.364 nan 8.360 nan 0.000 0.415 37 V N 3.680 123.378 119.914 -0.359 0.000 2.604 37 V HA 0.493 4.613 4.120 0.000 0.000 0.305 37 V C -0.469 175.295 176.094 -0.549 0.000 1.043 37 V CA -0.865 61.089 62.300 -0.577 0.000 0.888 37 V CB 2.124 33.286 31.823 -1.102 0.000 0.995 37 V HN 0.637 nan 8.190 nan 0.000 0.429 38 D N 2.904 123.096 120.400 -0.347 0.000 2.732 38 D HA 0.596 5.236 4.640 0.000 0.000 0.229 38 D C -1.147 175.071 176.300 -0.137 0.000 1.152 38 D CA -0.349 53.526 54.000 -0.208 0.000 0.854 38 D CB 2.977 43.705 40.800 -0.121 0.000 1.590 38 D HN 0.313 nan 8.370 nan 0.000 0.468 39 L N 1.664 122.844 121.223 -0.073 0.000 2.298 39 L HA 0.420 4.760 4.340 0.000 0.000 0.284 39 L C -0.228 176.661 176.870 0.030 0.000 1.013 39 L CA -0.569 54.263 54.840 -0.013 0.000 0.824 39 L CB 1.196 43.249 42.059 -0.009 0.000 1.221 39 L HN 0.110 nan 8.230 nan 0.000 0.418 40 L N 3.402 124.658 121.223 0.054 0.000 2.292 40 L HA 0.402 4.742 4.340 0.000 0.000 0.284 40 L C 0.191 177.072 176.870 0.017 0.000 1.065 40 L CA -0.701 54.160 54.840 0.035 0.000 0.806 40 L CB 1.350 43.420 42.059 0.019 0.000 1.175 40 L HN 0.444 nan 8.230 nan 0.000 0.431 41 K N 2.920 123.276 120.400 -0.073 0.000 2.319 41 K HA 0.269 4.589 4.320 0.000 0.000 0.237 41 K C 0.609 177.088 176.600 -0.202 0.000 1.113 41 K CA 0.785 56.918 56.287 -0.257 0.000 1.072 41 K CB -0.658 31.751 32.500 -0.152 0.000 1.734 41 K HN 0.674 nan 8.250 nan 0.000 0.429 42 N N 1.263 119.850 118.700 -0.189 0.000 2.778 42 N HA -0.207 4.533 4.740 0.000 0.000 0.249 42 N C 1.047 176.525 175.510 -0.055 0.000 1.069 42 N CA 1.622 54.611 53.050 -0.102 0.000 0.831 42 N CB -2.040 36.382 38.487 -0.109 0.000 1.142 42 N HN 1.183 nan 8.380 nan 0.000 0.573 43 G N -2.695 106.078 108.800 -0.046 0.000 2.672 43 G HA2 0.138 4.098 3.960 0.000 0.000 0.197 43 G HA3 0.138 4.098 3.960 0.000 0.000 0.197 43 G C 0.049 174.933 174.900 -0.027 0.000 0.995 43 G CA 0.811 45.895 45.100 -0.027 0.000 0.754 43 G HN 0.913 nan 8.290 nan 0.000 0.505 44 E N 0.094 120.273 120.200 -0.036 0.000 3.099 44 E HA 0.843 5.194 4.350 0.000 0.000 0.259 44 E C 0.602 177.192 176.600 -0.018 0.000 1.274 44 E CA -0.387 55.998 56.400 -0.026 0.000 1.111 44 E CB 0.491 30.174 29.700 -0.028 0.000 1.327 44 E HN 0.260 nan 8.360 nan 0.000 0.652 45 R N -0.005 120.488 120.500 -0.011 0.000 2.744 45 R HA 0.523 4.863 4.340 0.000 0.000 0.279 45 R C -0.838 175.464 176.300 0.005 0.000 0.977 45 R CA -0.641 55.455 56.100 -0.007 0.000 0.906 45 R CB 1.253 31.545 30.300 -0.013 0.000 1.197 45 R HN 0.423 nan 8.270 nan 0.000 0.463 46 I N 2.511 123.087 120.570 0.011 0.000 2.339 46 I HA 0.182 4.352 4.170 0.000 0.000 0.290 46 I C 1.417 177.537 176.117 0.004 0.000 0.994 46 I CA -0.032 61.279 61.300 0.018 0.000 1.191 46 I CB 1.775 39.795 38.000 0.032 0.000 1.343 46 I HN 0.891 nan 8.210 nan 0.000 0.458 47 E N 4.441 124.643 120.200 0.003 0.000 2.274 47 E HA -0.043 4.307 4.350 0.000 0.000 0.194 47 E C 1.250 177.842 176.600 -0.014 0.000 0.996 47 E CA 1.058 57.455 56.400 -0.005 0.000 0.840 47 E CB -0.152 29.546 29.700 -0.004 0.000 0.772 47 E HN 0.649 nan 8.360 nan 0.000 0.491 48 K N 0.635 121.028 120.400 -0.011 0.000 2.231 48 K HA 0.634 4.954 4.320 0.000 0.000 0.255 48 K C -0.662 175.911 176.600 -0.044 0.000 1.108 48 K CA -0.198 56.074 56.287 -0.025 0.000 0.997 48 K CB 0.264 32.759 32.500 -0.008 0.000 1.549 48 K HN 0.260 nan 8.250 nan 0.000 0.419 49 V N 1.436 121.302 119.914 -0.079 0.000 3.007 49 V HA 0.578 4.698 4.120 0.000 0.000 0.311 49 V C -0.651 175.278 176.094 -0.276 0.000 1.120 49 V CA -0.853 61.376 62.300 -0.118 0.000 0.980 49 V CB 2.202 34.021 31.823 -0.007 0.000 1.033 49 V HN 0.907 nan 8.190 nan 0.000 0.429 50 E N 1.159 121.054 120.200 -0.508 0.000 2.433 50 E HA 0.759 5.109 4.350 0.000 0.000 0.273 50 E C -1.856 174.161 176.600 -0.972 0.000 0.950 50 E CA -0.813 55.099 56.400 -0.813 0.000 0.796 50 E CB 2.728 31.891 29.700 -0.894 0.000 1.330 50 E HN 0.969 nan 8.360 nan 0.000 0.455 51 H N -2.044 116.652 119.070 -0.623 0.000 3.037 51 H HA 0.491 5.047 4.556 0.000 0.000 0.355 51 H C -0.856 174.413 175.328 -0.099 0.000 1.263 51 H CA -1.192 54.556 56.048 -0.500 0.000 1.129 51 H CB 0.437 29.587 29.762 -1.020 0.000 1.861 51 H HN 0.418 nan 8.280 nan 0.000 0.546 52 S N 0.192 116.027 115.700 0.224 0.000 2.655 52 S HA 0.270 4.740 4.470 0.000 0.000 0.265 52 S C -0.229 174.399 174.600 0.048 0.000 1.240 52 S CA -0.780 57.527 58.200 0.178 0.000 0.986 52 S CB 0.597 63.905 63.200 0.180 0.000 0.985 52 S HN 0.639 nan 8.310 nan 0.000 0.562 53 D N 0.448 120.868 120.400 0.033 0.000 2.382 53 D HA 0.189 4.829 4.640 0.000 0.000 0.240 53 D C -0.057 176.203 176.300 -0.066 0.000 1.146 53 D CA -0.100 53.883 54.000 -0.029 0.000 0.897 53 D CB 0.350 41.147 40.800 -0.006 0.000 1.197 53 D HN 0.470 nan 8.370 nan 0.000 0.432 54 L N 1.503 122.675 121.223 -0.085 0.000 2.410 54 L HA 0.146 4.486 4.340 0.000 0.000 0.273 54 L C 0.521 177.362 176.870 -0.049 0.000 1.152 54 L CA 0.498 55.300 54.840 -0.063 0.000 0.855 54 L CB 0.721 42.743 42.059 -0.062 0.000 1.129 54 L HN 0.252 nan 8.230 nan 0.000 0.463 55 S N 3.049 118.604 115.700 -0.242 0.000 2.732 55 S HA 0.803 5.273 4.470 0.000 0.000 0.293 55 S C -1.204 173.151 174.600 -0.408 0.000 1.159 55 S CA -0.545 57.432 58.200 -0.372 0.000 0.847 55 S CB 1.536 64.364 63.200 -0.621 0.000 1.169 55 S HN 0.406 nan 8.310 nan 0.000 0.501 56 F N 0.339 120.040 119.950 -0.416 0.000 2.613 56 F HA 0.806 5.333 4.527 0.000 0.000 0.310 56 F C -0.046 175.743 175.800 -0.019 0.000 1.085 56 F CA -0.920 56.892 58.000 -0.314 0.000 0.945 56 F CB 0.922 39.596 39.000 -0.542 0.000 1.298 56 F HN 0.519 nan 8.300 nan 0.000 0.455 57 S N 0.799 116.645 115.700 0.244 0.000 2.694 57 S HA 0.370 4.840 4.470 0.000 0.000 0.278 57 S C 0.853 175.415 174.600 -0.064 0.000 1.152 57 S CA -0.658 57.600 58.200 0.098 0.000 1.010 57 S CB 1.094 64.348 63.200 0.090 0.000 1.104 57 S HN 0.694 nan 8.310 nan 0.000 0.547 58 K N 1.161 121.463 120.400 -0.164 0.000 2.281 58 K HA -0.094 4.226 4.320 0.000 0.000 0.203 58 K C 1.057 177.379 176.600 -0.463 0.000 1.046 58 K CA 1.355 57.446 56.287 -0.325 0.000 0.938 58 K CB -0.839 31.529 32.500 -0.222 0.000 0.737 58 K HN 0.855 nan 8.250 nan 0.000 0.458 59 D N -2.387 117.863 120.400 -0.250 0.000 2.325 59 D HA -0.104 4.536 4.640 0.000 0.000 0.225 59 D C 0.169 176.454 176.300 -0.026 0.000 1.096 59 D CA -0.165 53.745 54.000 -0.151 0.000 0.844 59 D CB -0.334 40.455 40.800 -0.019 0.000 0.925 59 D HN 0.237 nan 8.370 nan 0.000 0.513 60 W N 0.282 121.582 121.300 -0.001 0.000 1.628 60 W HA -0.292 4.368 4.660 0.000 0.000 0.245 60 W C 0.568 176.933 176.519 -0.256 0.000 0.995 60 W CA 0.546 57.794 57.345 -0.161 0.000 0.424 60 W CB -2.303 27.015 29.460 -0.236 0.000 2.004 60 W HN 0.198 nan 8.180 nan 0.000 1.271 61 S N 0.967 116.698 115.700 0.052 0.000 2.576 61 S HA 0.531 5.002 4.470 0.000 0.000 0.276 61 S C -0.093 174.374 174.600 -0.222 0.000 1.339 61 S CA -0.563 57.633 58.200 -0.006 0.000 1.039 61 S CB 0.724 63.949 63.200 0.042 0.000 0.902 61 S HN 0.071 nan 8.310 nan 0.000 0.516 62 F N 1.866 121.604 119.950 -0.353 0.000 2.378 62 F HA 0.560 5.087 4.527 0.000 0.000 0.319 62 F C 0.312 175.661 175.800 -0.751 0.000 1.155 62 F CA -0.331 57.294 58.000 -0.626 0.000 1.157 62 F CB 0.694 39.134 39.000 -0.933 0.000 1.252 62 F HN 0.788 nan 8.300 nan 0.000 0.550 63 Y N -0.145 120.045 120.300 -0.182 0.000 2.581 63 Y HA 0.793 5.343 4.550 0.000 0.000 0.337 63 Y C -2.140 173.863 175.900 0.172 0.000 1.108 63 Y CA -1.842 56.233 58.100 -0.042 0.000 1.033 63 Y CB 1.174 39.616 38.460 -0.030 0.000 1.318 63 Y HN 0.611 nan 8.280 nan 0.000 0.459 64 L N 3.269 124.746 121.223 0.423 0.000 2.506 64 L HA 0.577 4.917 4.340 0.000 0.000 0.257 64 L C -2.060 175.059 176.870 0.416 0.000 0.964 64 L CA -1.108 53.952 54.840 0.366 0.000 0.836 64 L CB 2.632 44.894 42.059 0.340 0.000 1.384 64 L HN 0.875 nan 8.230 nan 0.000 0.410 65 L N 2.633 124.089 121.223 0.390 0.000 2.325 65 L HA 0.512 4.852 4.340 0.000 0.000 0.281 65 L C -1.653 175.399 176.870 0.304 0.000 1.004 65 L CA 0.042 55.133 54.840 0.418 0.000 0.823 65 L CB 1.395 43.683 42.059 0.381 0.000 1.236 65 L HN 0.360 nan 8.230 nan 0.000 0.415 66 Y N 5.365 125.804 120.300 0.233 0.000 2.331 66 Y HA 0.572 5.122 4.550 0.000 0.000 0.338 66 Y C -0.800 175.179 175.900 0.132 0.000 0.992 66 Y CA -0.093 58.091 58.100 0.141 0.000 1.121 66 Y CB 1.354 39.845 38.460 0.051 0.000 1.184 66 Y HN 0.586 nan 8.280 nan 0.000 0.469 67 Y N 0.122 120.459 120.300 0.062 0.000 2.524 67 Y HA 0.749 5.299 4.550 0.000 0.000 0.347 67 Y C -0.847 175.076 175.900 0.039 0.000 1.005 67 Y CA -1.512 56.592 58.100 0.006 0.000 1.025 67 Y CB 1.712 40.160 38.460 -0.020 0.000 1.275 67 Y HN 0.432 nan 8.280 nan 0.000 0.460 68 T N 1.744 116.353 114.554 0.093 0.000 2.928 68 T HA 0.305 4.655 4.350 0.000 0.000 0.296 68 T C -1.090 173.580 174.700 -0.050 0.000 1.000 68 T CA -0.575 61.521 62.100 -0.006 0.000 0.989 68 T CB 1.042 69.851 68.868 -0.099 0.000 1.005 68 T HN 0.935 nan 8.240 nan 0.000 0.442 69 E N 3.872 124.029 120.200 -0.072 0.000 2.398 69 E HA 0.511 4.861 4.350 0.000 0.000 0.263 69 E C -0.472 176.076 176.600 -0.087 0.000 1.046 69 E CA -0.303 55.838 56.400 -0.431 0.000 0.908 69 E CB 0.354 29.852 29.700 -0.335 0.000 0.963 69 E HN 0.508 nan 8.360 nan 0.000 0.431 70 F N 0.151 119.873 119.950 -0.380 0.000 3.194 70 F HA 0.477 5.004 4.527 0.000 0.000 0.327 70 F C -1.836 173.882 175.800 -0.136 0.000 1.141 70 F CA -1.237 56.650 58.000 -0.187 0.000 0.862 70 F CB 0.936 39.847 39.000 -0.148 0.000 1.447 70 F HN 0.237 nan 8.300 nan 0.000 0.479 71 T N 2.948 117.233 114.554 -0.447 0.000 2.965 71 T HA 0.569 4.919 4.350 0.000 0.000 0.306 71 T C -2.982 171.365 174.700 -0.588 0.000 0.991 71 T CA -1.042 60.758 62.100 -0.501 0.000 1.001 71 T CB 1.630 70.389 68.868 -0.182 0.000 0.984 71 T HN 0.446 nan 8.240 nan 0.000 0.446 72 P HA 0.387 nan 4.420 nan 0.000 0.267 72 P C 0.271 177.540 177.300 -0.051 0.000 1.205 72 P CA 0.032 62.953 63.100 -0.299 0.000 0.765 72 P CB 0.290 31.907 31.700 -0.138 0.000 0.828 73 T N 0.363 114.972 114.554 0.091 0.000 2.891 73 T HA 0.565 4.915 4.350 0.000 0.000 0.294 73 T C 1.147 175.879 174.700 0.053 0.000 1.065 73 T CA 0.226 62.366 62.100 0.067 0.000 0.936 73 T CB 0.032 68.955 68.868 0.092 0.000 1.415 73 T HN 0.254 nan 8.240 nan 0.000 0.572 74 E N -1.299 118.921 120.200 0.033 0.000 2.526 74 E HA 0.490 4.840 4.350 0.000 0.000 0.208 74 E C 1.351 177.957 176.600 0.011 0.000 0.997 74 E CA 0.961 57.370 56.400 0.015 0.000 0.961 74 E CB -0.418 29.285 29.700 0.004 0.000 1.030 74 E HN 0.902 nan 8.360 nan 0.000 0.483 75 K N 0.875 121.287 120.400 0.020 0.000 2.554 75 K HA 0.222 4.542 4.320 0.000 0.000 0.211 75 K C 0.487 177.093 176.600 0.011 0.000 1.226 75 K CA 0.386 56.678 56.287 0.009 0.000 1.025 75 K CB -0.006 32.495 32.500 0.002 0.000 1.021 75 K HN 0.341 nan 8.250 nan 0.000 0.600 76 D N 0.220 120.638 120.400 0.030 0.000 2.414 76 D HA 0.240 4.880 4.640 0.000 0.000 0.259 76 D C -0.538 175.788 176.300 0.042 0.000 1.269 76 D CA -0.190 53.814 54.000 0.007 0.000 1.028 76 D CB 0.784 41.554 40.800 -0.051 0.000 1.093 76 D HN 0.289 nan 8.370 nan 0.000 0.545 77 E N -0.568 119.648 120.200 0.027 0.000 2.759 77 E HA 0.119 4.469 4.350 0.000 0.000 0.318 77 E C -1.148 175.539 176.600 0.146 0.000 1.093 77 E CA -0.274 56.182 56.400 0.094 0.000 0.762 77 E CB 0.465 30.191 29.700 0.043 0.000 1.543 77 E HN 0.292 nan 8.360 nan 0.000 0.381 78 Y N 0.914 121.348 120.300 0.224 0.000 2.457 78 Y HA 0.384 4.934 4.550 0.000 0.000 0.341 78 Y C 0.765 176.791 175.900 0.209 0.000 1.240 78 Y CA 0.443 58.695 58.100 0.254 0.000 1.437 78 Y CB 1.002 39.715 38.460 0.421 0.000 1.328 78 Y HN 0.473 nan 8.280 nan 0.000 0.588 79 A N 0.817 123.816 122.820 0.299 0.000 2.599 79 A HA 0.619 4.939 4.320 0.000 0.000 0.290 79 A C -1.841 175.806 177.584 0.106 0.000 1.101 79 A CA -0.720 51.427 52.037 0.184 0.000 0.674 79 A CB 1.062 20.133 19.000 0.118 0.000 1.277 79 A HN 0.783 nan 8.150 nan 0.000 0.419 80 c N 0.798 119.434 118.600 0.059 0.000 2.408 80 c HA 0.818 5.388 4.570 0.000 0.000 0.321 80 c C -0.226 173.850 174.090 -0.024 0.000 1.245 80 c CA -0.506 55.821 56.329 -0.003 0.000 1.523 80 c CB 0.639 43.139 42.510 -0.017 0.000 2.178 80 c HN 0.816 nan 8.230 nan 0.000 0.488 81 R N 4.648 125.111 120.500 -0.062 0.000 2.387 81 R HA 0.731 5.071 4.340 0.000 0.000 0.314 81 R C -1.699 174.532 176.300 -0.115 0.000 0.958 81 R CA -0.279 55.781 56.100 -0.068 0.000 0.846 81 R CB 1.616 31.881 30.300 -0.058 0.000 1.147 81 R HN 0.665 nan 8.270 nan 0.000 0.447 82 V N 4.411 124.265 119.914 -0.099 0.000 2.531 82 V HA 0.271 4.391 4.120 0.000 0.000 0.301 82 V C -0.589 175.450 176.094 -0.092 0.000 1.034 82 V CA -0.923 61.298 62.300 -0.131 0.000 0.865 82 V CB 1.941 33.675 31.823 -0.149 0.000 0.995 82 V HN 0.700 nan 8.190 nan 0.000 0.424 83 N N 3.094 121.737 118.700 -0.094 0.000 2.362 83 N HA 0.532 5.272 4.740 0.000 0.000 0.298 83 N C -1.096 174.403 175.510 -0.018 0.000 1.048 83 N CA -0.359 52.660 53.050 -0.051 0.000 0.858 83 N CB 1.126 39.578 38.487 -0.058 0.000 1.218 83 N HN 0.856 nan 8.380 nan 0.000 0.488 84 H N 2.205 121.210 119.070 -0.109 0.000 3.064 84 H HA 0.195 4.751 4.556 0.000 0.000 0.352 84 H C 0.320 175.619 175.328 -0.047 0.000 1.260 84 H CA -0.541 55.444 56.048 -0.105 0.000 1.160 84 H CB 1.302 30.978 29.762 -0.144 0.000 1.879 84 H HN 0.263 nan 8.280 nan 0.000 0.544 85 V N 1.965 121.563 119.914 -0.526 0.000 2.546 85 V HA -0.235 3.885 4.120 0.000 0.000 0.254 85 V C 2.096 178.182 176.094 -0.013 0.000 1.076 85 V CA 2.393 64.542 62.300 -0.252 0.000 1.087 85 V CB -1.378 30.260 31.823 -0.307 0.000 0.674 85 V HN 0.834 nan 8.190 nan 0.000 0.470 86 T N -2.260 112.429 114.554 0.225 0.000 3.169 86 T HA 0.336 4.686 4.350 0.000 0.000 0.250 86 T C 0.295 175.072 174.700 0.128 0.000 1.111 86 T CA 0.129 62.356 62.100 0.213 0.000 1.010 86 T CB -0.409 68.632 68.868 0.288 0.000 0.984 86 T HN 0.353 nan 8.240 nan 0.000 0.537 87 L N 1.598 122.880 121.223 0.099 0.000 2.325 87 L HA 0.412 4.752 4.340 0.000 0.000 0.281 87 L C 1.139 178.025 176.870 0.027 0.000 1.004 87 L CA -0.866 54.007 54.840 0.055 0.000 0.823 87 L CB 1.890 43.977 42.059 0.047 0.000 1.236 87 L HN 0.058 nan 8.230 nan 0.000 0.415 88 S N 1.654 117.367 115.700 0.022 0.000 2.359 88 S HA -0.172 4.298 4.470 0.000 0.000 0.223 88 S C 0.609 175.212 174.600 0.005 0.000 1.039 88 S CA 1.123 59.330 58.200 0.012 0.000 1.042 88 S CB -0.308 62.899 63.200 0.012 0.000 0.915 88 S HN 0.773 nan 8.310 nan 0.000 0.439 89 Q N 0.829 120.632 119.800 0.006 0.000 2.413 89 Q HA 0.535 4.875 4.340 0.000 0.000 0.276 89 Q C -3.535 172.464 176.000 -0.002 0.000 1.099 89 Q CA -2.694 53.109 55.803 -0.001 0.000 0.814 89 Q CB 0.840 29.578 28.738 -0.000 0.000 1.379 89 Q HN -0.037 nan 8.270 nan 0.000 0.436 90 P HA 0.007 nan 4.420 nan 0.000 0.264 90 P C -0.842 176.452 177.300 -0.011 0.000 1.179 90 P CA 0.094 63.184 63.100 -0.017 0.000 0.763 90 P CB 0.356 32.040 31.700 -0.027 0.000 0.806 91 K N 2.985 123.377 120.400 -0.015 0.000 2.172 91 K HA 0.429 4.749 4.320 0.000 0.000 0.276 91 K C -0.664 175.932 176.600 -0.007 0.000 1.013 91 K CA -0.191 56.092 56.287 -0.006 0.000 0.913 91 K CB 0.328 32.824 32.500 -0.006 0.000 1.055 91 K HN 0.292 nan 8.250 nan 0.000 0.461 92 I N 5.060 125.634 120.570 0.007 0.000 2.418 92 I HA 0.326 4.496 4.170 0.000 0.000 0.287 92 I C -1.145 174.992 176.117 0.033 0.000 1.008 92 I CA -0.812 60.497 61.300 0.014 0.000 1.104 92 I CB 1.690 39.699 38.000 0.015 0.000 1.264 92 I HN 0.318 nan 8.210 nan 0.000 0.438 93 V N 7.382 127.324 119.914 0.046 0.000 2.531 93 V HA 0.368 4.488 4.120 0.000 0.000 0.301 93 V C -0.088 176.070 176.094 0.107 0.000 1.034 93 V CA -0.908 61.436 62.300 0.073 0.000 0.865 93 V CB 2.275 34.144 31.823 0.077 0.000 0.995 93 V HN 0.757 nan 8.190 nan 0.000 0.424 94 K N 2.943 123.419 120.400 0.127 0.000 2.090 94 K HA 0.542 4.862 4.320 0.000 0.000 0.249 94 K C -0.827 175.935 176.600 0.269 0.000 0.995 94 K CA -0.600 55.796 56.287 0.181 0.000 0.914 94 K CB 1.333 33.914 32.500 0.135 0.000 1.057 94 K HN 0.523 nan 8.250 nan 0.000 0.462 95 W N 2.635 124.002 121.300 0.112 0.000 2.331 95 W HA 0.303 4.963 4.660 -0.000 0.000 0.306 95 W C -1.395 175.194 176.519 0.117 0.000 1.162 95 W CA -0.749 56.663 57.345 0.111 0.000 1.232 95 W CB 0.559 30.086 29.460 0.111 0.000 1.235 95 W HN 0.586 nan 8.180 nan 0.000 0.479 96 D N 4.791 125.192 120.400 0.001 0.000 2.329 96 D HA 0.197 4.837 4.640 0.000 0.000 0.232 96 D C 1.686 177.764 176.300 -0.369 0.000 1.088 96 D CA -0.051 53.832 54.000 -0.195 0.000 0.835 96 D CB 1.254 42.054 40.800 0.000 0.000 1.078 96 D HN 0.617 nan 8.370 nan 0.000 0.495 97 R N 2.233 122.351 120.500 -0.638 0.000 2.226 97 R HA -0.202 4.138 4.340 0.000 0.000 0.246 97 R C 1.537 177.828 176.300 -0.015 0.000 1.161 97 R CA 2.576 58.421 56.100 -0.424 0.000 0.997 97 R CB -1.800 28.278 30.300 -0.371 0.000 0.870 97 R HN 0.680 nan 8.270 nan 0.000 0.465 98 D N 0.242 120.637 120.400 -0.008 0.000 2.091 98 D HA 0.215 4.855 4.640 0.000 0.000 0.199 98 D C 1.281 177.650 176.300 0.115 0.000 0.980 98 D CA 1.206 55.238 54.000 0.053 0.000 0.831 98 D CB -0.165 40.650 40.800 0.025 0.000 0.987 98 D HN 0.518 nan 8.370 nan 0.000 0.460 99 M N 0.000 119.690 119.600 0.150 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.402 55.300 0.170 0.000 0.988 99 M CB 0.000 32.707 32.600 0.178 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411