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 3i9c_1_Z DATA FIRST_RESID 2 DATA SEQUENCE SKVCEISGKR PIVANSIQRR GKAKREGGVG KKTTGISKRR QYPNLQKVRV DATA SEQUENCE RVAGQEITFR VAASHIPKVY ELVERAKGLK LEGLSPKEIK KELLKLL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.626 174.600 0.044 0.000 1.055 2 S CA 0.000 58.216 58.200 0.026 0.000 1.107 2 S CB 0.000 63.212 63.200 0.021 0.000 0.593 3 K N 0.735 121.162 120.400 0.044 0.000 3.218 3 K HA -0.128 4.192 4.320 0.000 0.000 0.276 3 K C -0.691 175.951 176.600 0.070 0.000 1.173 3 K CA 0.964 57.293 56.287 0.071 0.000 0.812 3 K CB -2.343 30.238 32.500 0.135 0.000 1.275 3 K HN 1.000 nan 8.250 nan 0.000 0.504 4 V N -3.132 116.806 119.914 0.039 0.000 3.040 4 V HA 0.702 4.822 4.120 0.000 0.000 0.312 4 V C 0.836 176.935 176.094 0.007 0.000 1.115 4 V CA -0.746 61.566 62.300 0.021 0.000 0.998 4 V CB 1.961 33.790 31.823 0.010 0.000 1.042 4 V HN 0.307 nan 8.190 nan 0.000 0.433 5 C N 2.017 121.306 119.300 -0.018 0.000 2.705 5 C HA 0.381 4.841 4.460 0.000 0.000 0.365 5 C C 1.685 176.664 174.990 -0.018 0.000 1.353 5 C CA 0.597 59.593 59.018 -0.036 0.000 2.339 5 C CB 0.392 28.066 27.740 -0.110 0.000 2.576 5 C HN 1.109 nan 8.230 nan 0.000 0.716 6 E N 0.506 120.703 120.200 -0.005 0.000 2.256 6 E HA 0.061 4.411 4.350 0.000 0.000 0.198 6 E C 1.756 178.354 176.600 -0.004 0.000 0.908 6 E CA 0.598 57.016 56.400 0.029 0.000 0.915 6 E CB 0.130 29.900 29.700 0.116 0.000 0.890 6 E HN 0.687 nan 8.360 nan 0.000 0.484 7 I N 1.395 121.937 120.570 -0.047 0.000 2.400 7 I HA -0.149 4.021 4.170 0.000 0.000 0.248 7 I C 2.489 178.554 176.117 -0.087 0.000 1.109 7 I CA 1.164 62.426 61.300 -0.062 0.000 1.425 7 I CB 0.071 38.026 38.000 -0.075 0.000 1.094 7 I HN 0.068 nan 8.210 nan 0.000 0.425 8 S N -0.139 115.430 115.700 -0.219 0.000 2.492 8 S HA 0.193 4.663 4.470 0.000 0.000 0.218 8 S C 1.780 176.278 174.600 -0.169 0.000 1.016 8 S CA 0.459 58.463 58.200 -0.328 0.000 0.916 8 S CB 0.540 63.215 63.200 -0.876 0.000 0.791 8 S HN 0.522 nan 8.310 nan 0.000 0.513 9 G N 1.730 110.460 108.800 -0.117 0.000 2.166 9 G HA2 -0.309 3.651 3.960 0.000 0.000 0.260 9 G HA3 -0.309 3.651 3.960 0.000 0.000 0.260 9 G C 0.022 174.883 174.900 -0.065 0.000 0.986 9 G CA 0.561 45.622 45.100 -0.065 0.000 0.683 9 G HN 0.612 nan 8.290 nan 0.000 0.527 10 K N 0.290 120.632 120.400 -0.098 0.000 2.414 10 K HA 0.417 4.737 4.320 0.000 0.000 0.272 10 K C 0.988 177.566 176.600 -0.036 0.000 0.993 10 K CA 0.618 56.864 56.287 -0.069 0.000 0.964 10 K CB 0.271 32.719 32.500 -0.086 0.000 0.925 10 K HN 0.733 nan 8.250 nan 0.000 0.487 11 R N 0.966 121.451 120.500 -0.024 0.000 2.733 11 R HA 0.363 4.703 4.340 0.000 0.000 0.272 11 R C -3.132 173.151 176.300 -0.029 0.000 1.029 11 R CA -2.201 53.892 56.100 -0.011 0.000 0.888 11 R CB -0.019 30.274 30.300 -0.011 0.000 1.251 11 R HN 0.245 nan 8.270 nan 0.000 0.464 12 P HA -0.003 nan 4.420 nan 0.000 0.260 12 P C -0.595 176.627 177.300 -0.129 0.000 1.172 12 P CA 0.355 63.367 63.100 -0.145 0.000 0.760 12 P CB 0.225 31.824 31.700 -0.169 0.000 0.773 13 I N -0.236 120.245 120.570 -0.148 0.000 2.689 13 I HA 0.577 4.747 4.170 0.000 0.000 0.299 13 I C -0.683 175.361 176.117 -0.122 0.000 1.059 13 I CA -1.494 59.744 61.300 -0.103 0.000 1.055 13 I CB 2.187 40.146 38.000 -0.068 0.000 1.243 13 I HN -0.116 nan 8.210 nan 0.000 0.425 14 V N 3.807 123.667 119.914 -0.089 0.000 2.546 14 V HA 0.764 4.884 4.120 0.000 0.000 0.284 14 V C 0.523 176.581 176.094 -0.061 0.000 1.050 14 V CA -0.055 62.196 62.300 -0.082 0.000 0.981 14 V CB 0.949 32.737 31.823 -0.060 0.000 0.990 14 V HN 0.964 nan 8.190 nan 0.000 0.474 15 A N 4.292 127.078 122.820 -0.056 0.000 2.486 15 A HA 0.677 4.997 4.320 0.000 0.000 0.300 15 A C -0.638 176.929 177.584 -0.028 0.000 1.048 15 A CA -0.864 51.150 52.037 -0.038 0.000 0.696 15 A CB 1.266 20.244 19.000 -0.036 0.000 1.278 15 A HN 0.696 nan 8.150 nan 0.000 0.405 16 N N 1.070 119.758 118.700 -0.019 0.000 2.524 16 N HA 0.426 5.166 4.740 0.000 0.000 0.283 16 N C -0.113 175.392 175.510 -0.009 0.000 1.142 16 N CA 0.138 53.180 53.050 -0.013 0.000 0.984 16 N CB 1.674 40.155 38.487 -0.010 0.000 1.155 16 N HN 0.736 nan 8.380 nan 0.000 0.467 17 S N 1.336 117.033 115.700 -0.006 0.000 2.437 17 S HA 0.591 5.061 4.470 0.000 0.000 0.305 17 S C -0.311 174.289 174.600 -0.001 0.000 1.109 17 S CA -0.802 57.397 58.200 -0.001 0.000 1.099 17 S CB 0.143 63.344 63.200 0.002 0.000 1.004 17 S HN 0.387 nan 8.310 nan 0.000 0.475 18 I N 3.415 123.985 120.570 -0.000 0.000 2.378 18 I HA 0.323 4.493 4.170 0.000 0.000 0.291 18 I C -0.256 175.862 176.117 0.001 0.000 0.992 18 I CA -0.649 60.651 61.300 0.000 0.000 1.154 18 I CB 1.864 39.864 38.000 -0.001 0.000 1.315 18 I HN 0.528 nan 8.210 nan 0.000 0.448 19 Q N 6.900 126.701 119.800 0.002 0.000 2.421 19 Q HA 0.400 4.740 4.340 0.000 0.000 0.242 19 Q C -0.680 175.321 176.000 0.002 0.000 1.024 19 Q CA -0.269 55.535 55.803 0.002 0.000 0.891 19 Q CB 1.229 29.968 28.738 0.003 0.000 1.222 19 Q HN 0.528 nan 8.270 nan 0.000 0.483 20 R N 1.466 121.967 120.500 0.002 0.000 2.368 20 R HA 0.537 4.877 4.340 0.000 0.000 0.302 20 R C 0.148 176.449 176.300 0.002 0.000 1.002 20 R CA -0.526 55.575 56.100 0.002 0.000 0.929 20 R CB 1.767 32.068 30.300 0.001 0.000 1.073 20 R HN 0.246 nan 8.270 nan 0.000 0.464 21 R N 1.781 122.282 120.500 0.002 0.000 2.721 21 R HA 0.359 4.699 4.340 0.000 0.000 0.272 21 R C -1.059 175.241 176.300 0.001 0.000 1.721 21 R CA -0.177 55.925 56.100 0.002 0.000 1.325 21 R CB 1.208 31.509 30.300 0.002 0.000 1.271 21 R HN 0.965 nan 8.270 nan 0.000 0.556 22 G N 1.632 110.433 108.800 0.002 0.000 2.474 22 G HA2 0.158 4.118 3.960 0.000 0.000 0.234 22 G HA3 0.158 4.118 3.960 0.000 0.000 0.234 22 G C -1.775 173.125 174.900 0.001 0.000 1.204 22 G CA -0.588 44.513 45.100 0.001 0.000 0.939 22 G HN 0.183 nan 8.290 nan 0.000 0.491 23 K N 0.272 120.673 120.400 0.001 0.000 2.463 23 K HA 0.685 5.005 4.320 0.000 0.000 0.255 23 K C 0.395 176.995 176.600 0.001 0.000 0.942 23 K CA -0.254 56.034 56.287 0.001 0.000 0.814 23 K CB 1.705 34.206 32.500 0.001 0.000 1.122 23 K HN 0.931 nan 8.250 nan 0.000 0.425 24 A N 3.085 125.905 122.820 0.001 0.000 2.504 24 A HA 0.005 4.325 4.320 0.000 0.000 0.242 24 A C 0.824 178.408 177.584 0.001 0.000 1.100 24 A CA 0.346 52.384 52.037 0.001 0.000 0.786 24 A CB 0.265 19.266 19.000 0.001 0.000 1.050 24 A HN 0.867 nan 8.150 nan 0.000 0.512 25 K N -0.181 120.219 120.400 0.001 0.000 2.137 25 K HA -0.034 4.286 4.320 0.000 0.000 0.202 25 K C 2.196 178.797 176.600 0.001 0.000 1.052 25 K CA 1.094 57.382 56.287 0.001 0.000 0.961 25 K CB -0.183 32.317 32.500 0.000 0.000 0.741 25 K HN 0.757 nan 8.250 nan 0.000 0.452 26 R N 1.544 122.044 120.500 0.001 0.000 2.105 26 R HA -0.132 4.208 4.340 0.000 0.000 0.239 26 R C 0.626 176.926 176.300 0.001 0.000 1.135 26 R CA 1.348 57.448 56.100 0.001 0.000 0.967 26 R CB 0.153 30.453 30.300 0.001 0.000 0.861 26 R HN 0.233 nan 8.270 nan 0.000 0.442 27 E N -1.619 118.581 120.200 0.001 0.000 4.126 27 E HA 0.168 4.518 4.350 0.000 0.000 0.314 27 E C 1.361 177.961 176.600 0.001 0.000 1.438 27 E CA -0.161 56.240 56.400 0.001 0.000 1.682 27 E CB -0.152 29.548 29.700 0.001 0.000 1.454 27 E HN 0.273 nan 8.360 nan 0.000 0.810 28 G N -0.374 108.427 108.800 0.001 0.000 2.935 28 G HA2 -0.103 3.857 3.960 0.000 0.000 0.222 28 G HA3 -0.103 3.857 3.960 0.000 0.000 0.222 28 G C 0.548 175.449 174.900 0.001 0.000 1.258 28 G CA 1.123 46.224 45.100 0.001 0.000 0.772 28 G HN 0.604 nan 8.290 nan 0.000 0.765 29 G N -3.309 105.492 108.800 0.001 0.000 2.650 29 G HA2 0.575 4.535 3.960 0.000 0.000 0.310 29 G HA3 0.575 4.535 3.960 0.000 0.000 0.310 29 G C -0.179 174.721 174.900 0.001 0.000 1.270 29 G CA 0.719 45.820 45.100 0.001 0.000 0.810 29 G HN 1.995 nan 8.290 nan 0.000 0.493 30 V N -1.995 117.920 119.914 0.001 0.000 3.910 30 V HA 0.151 4.271 4.120 0.000 0.000 0.510 30 V C 0.911 177.006 176.094 0.001 0.000 0.682 30 V CA 0.113 62.413 62.300 0.001 0.000 2.016 30 V CB -1.613 30.210 31.823 0.001 0.000 2.410 30 V HN 2.432 nan 8.190 nan 0.000 0.511 31 G N 4.670 113.471 108.800 0.000 0.000 2.902 31 G HA2 0.246 4.206 3.960 0.000 0.000 0.240 31 G HA3 0.246 4.206 3.960 0.000 0.000 0.240 31 G C 0.319 175.219 174.900 0.001 0.000 1.244 31 G CA -0.135 44.965 45.100 0.000 0.000 0.862 31 G HN 1.125 nan 8.290 nan 0.000 0.603 32 K N 0.603 121.003 120.400 0.001 0.000 2.237 32 K HA 0.255 4.574 4.320 0.000 0.000 0.270 32 K C 0.042 176.642 176.600 0.001 0.000 1.015 32 K CA -0.109 56.179 56.287 0.001 0.000 0.949 32 K CB 1.091 33.592 32.500 0.001 0.000 0.976 32 K HN 0.323 nan 8.250 nan 0.000 0.472 33 K N 1.672 122.073 120.400 0.001 0.000 2.292 33 K HA 0.268 4.588 4.320 0.000 0.000 0.257 33 K C -0.548 176.053 176.600 0.001 0.000 0.940 33 K CA -0.588 55.700 56.287 0.001 0.000 0.811 33 K CB 1.721 34.221 32.500 0.001 0.000 1.120 33 K HN 0.399 nan 8.250 nan 0.000 0.428 34 T N 1.988 116.542 114.554 0.000 0.000 2.723 34 T HA 0.070 4.420 4.350 0.000 0.000 0.297 34 T C 1.340 176.040 174.700 0.001 0.000 0.925 34 T CA -0.131 61.969 62.100 0.000 0.000 1.030 34 T CB 0.350 69.218 68.868 -0.000 0.000 0.905 34 T HN 0.617 nan 8.240 nan 0.000 0.502 35 T N 0.308 114.863 114.554 0.001 0.000 3.081 35 T HA 0.425 4.775 4.350 0.000 0.000 0.250 35 T C 0.874 175.574 174.700 0.001 0.000 1.100 35 T CA 0.051 62.151 62.100 0.001 0.000 1.038 35 T CB 0.214 69.083 68.868 0.002 0.000 0.962 35 T HN 0.762 nan 8.240 nan 0.000 0.516 36 G N 0.343 109.144 108.800 0.001 0.000 2.498 36 G HA2 0.508 4.468 3.960 0.000 0.000 0.301 36 G HA3 0.508 4.468 3.960 0.000 0.000 0.301 36 G C -1.878 173.022 174.900 0.000 0.000 1.577 36 G CA -0.993 44.108 45.100 0.001 0.000 0.868 36 G HN 0.316 nan 8.290 nan 0.000 0.599 37 I N 1.428 121.998 120.570 -0.000 0.000 2.499 37 I HA 0.538 4.708 4.170 0.000 0.000 0.288 37 I C -0.315 175.801 176.117 -0.002 0.000 1.048 37 I CA -0.722 60.578 61.300 -0.001 0.000 1.062 37 I CB 2.267 40.266 38.000 -0.002 0.000 1.238 37 I HN 0.450 nan 8.210 nan 0.000 0.426 38 S N 4.985 120.684 115.700 -0.002 0.000 2.569 38 S HA 0.525 4.995 4.470 0.000 0.000 0.280 38 S C -0.758 173.839 174.600 -0.005 0.000 1.111 38 S CA -1.078 57.120 58.200 -0.002 0.000 0.887 38 S CB 2.536 65.737 63.200 0.001 0.000 1.095 38 S HN 0.415 nan 8.310 nan 0.000 0.476 39 K N 1.360 121.756 120.400 -0.008 0.000 2.118 39 K HA 0.657 4.977 4.320 0.000 0.000 0.267 39 K C -0.248 176.343 176.600 -0.015 0.000 0.991 39 K CA -0.617 55.661 56.287 -0.014 0.000 0.916 39 K CB 0.925 33.415 32.500 -0.017 0.000 1.041 39 K HN 0.715 nan 8.250 nan 0.000 0.455 40 R N 0.569 121.052 120.500 -0.028 0.000 2.692 40 R HA 0.403 4.743 4.340 0.000 0.000 0.269 40 R C -1.085 175.167 176.300 -0.080 0.000 1.030 40 R CA -1.253 54.827 56.100 -0.033 0.000 0.882 40 R CB 0.839 31.134 30.300 -0.010 0.000 1.250 40 R HN 0.394 nan 8.270 nan 0.000 0.465 41 R N 1.318 121.737 120.500 -0.136 0.000 2.573 41 R HA 0.347 4.687 4.340 0.000 0.000 0.272 41 R C -0.785 175.340 176.300 -0.292 0.000 1.009 41 R CA -0.873 55.046 56.100 -0.302 0.000 1.059 41 R CB 0.884 30.814 30.300 -0.616 0.000 1.112 41 R HN 0.669 nan 8.270 nan 0.000 0.517 42 Q N 1.809 121.432 119.800 -0.295 0.000 2.339 42 Q HA 0.310 4.650 4.340 0.000 0.000 0.268 42 Q C -1.251 174.642 176.000 -0.178 0.000 1.027 42 Q CA -0.500 55.221 55.803 -0.135 0.000 0.759 42 Q CB 1.631 30.334 28.738 -0.060 0.000 1.244 42 Q HN 0.454 nan 8.270 nan 0.000 0.464 43 Y N 2.545 122.845 120.300 0.000 0.000 2.320 43 Y HA 0.308 4.858 4.550 0.000 0.000 0.324 43 Y C -1.604 174.296 175.900 -0.001 0.000 1.190 43 Y CA -2.091 56.009 58.100 -0.001 0.000 1.215 43 Y CB 0.193 38.653 38.460 -0.000 0.000 1.221 43 Y HN 0.455 nan 8.280 nan 0.000 0.486 44 P HA -0.032 nan 4.420 nan 0.000 0.272 44 P C -0.373 176.977 177.300 0.084 0.000 1.230 44 P CA -0.384 62.764 63.100 0.080 0.000 0.788 44 P CB 0.743 32.466 31.700 0.039 0.000 0.949 45 N N 1.950 120.687 118.700 0.061 0.000 2.892 45 N HA 0.023 4.763 4.740 0.000 0.000 0.300 45 N C -0.580 174.954 175.510 0.039 0.000 1.211 45 N CA 0.030 53.110 53.050 0.050 0.000 1.158 45 N CB -0.898 37.616 38.487 0.046 0.000 1.455 45 N HN 0.209 nan 8.380 nan 0.000 0.524 46 L N 2.359 123.603 121.223 0.036 0.000 2.416 46 L HA 0.184 4.524 4.340 0.000 0.000 0.272 46 L C 0.716 177.599 176.870 0.022 0.000 1.161 46 L CA 0.648 55.504 54.840 0.027 0.000 0.845 46 L CB 0.812 42.886 42.059 0.024 0.000 1.119 46 L HN 0.353 nan 8.230 nan 0.000 0.464 47 Q N 2.632 122.448 119.800 0.028 0.000 2.882 47 Q HA 0.533 4.873 4.340 0.000 0.000 0.315 47 Q C -1.077 174.945 176.000 0.037 0.000 1.004 47 Q CA -0.891 54.929 55.803 0.029 0.000 0.777 47 Q CB 2.035 30.794 28.738 0.036 0.000 1.506 47 Q HN 0.386 nan 8.270 nan 0.000 0.489 48 K N 0.700 121.123 120.400 0.039 0.000 2.413 48 K HA 0.575 4.895 4.320 0.000 0.000 0.257 48 K C -1.075 175.559 176.600 0.057 0.000 0.946 48 K CA -0.529 55.786 56.287 0.047 0.000 0.823 48 K CB 2.024 34.542 32.500 0.030 0.000 1.109 48 K HN 0.188 nan 8.250 nan 0.000 0.427 49 V N 3.774 123.736 119.914 0.079 0.000 2.347 49 V HA 0.356 4.476 4.120 0.000 0.000 0.280 49 V C -0.001 176.147 176.094 0.090 0.000 1.021 49 V CA -0.827 61.511 62.300 0.064 0.000 0.847 49 V CB 1.010 32.823 31.823 -0.017 0.000 0.990 49 V HN 0.625 nan 8.190 nan 0.000 0.444 50 R N 3.456 123.995 120.500 0.066 0.000 2.255 50 R HA 0.724 5.064 4.340 0.000 0.000 0.326 50 R C -1.311 175.033 176.300 0.074 0.000 0.986 50 R CA -0.407 55.726 56.100 0.054 0.000 0.847 50 R CB 1.870 32.195 30.300 0.042 0.000 1.111 50 R HN 0.560 nan 8.270 nan 0.000 0.452 51 V N 3.403 123.360 119.914 0.072 0.000 2.638 51 V HA 0.342 4.462 4.120 0.000 0.000 0.306 51 V C -0.346 175.791 176.094 0.070 0.000 1.052 51 V CA -1.057 61.300 62.300 0.094 0.000 0.885 51 V CB 2.062 33.943 31.823 0.097 0.000 0.999 51 V HN 0.596 nan 8.190 nan 0.000 0.424 52 R N 3.128 123.672 120.500 0.072 0.000 2.234 52 R HA 0.641 4.981 4.340 0.000 0.000 0.324 52 R C -1.070 175.264 176.300 0.056 0.000 1.054 52 R CA 0.049 56.178 56.100 0.048 0.000 0.912 52 R CB 0.898 31.225 30.300 0.044 0.000 1.030 52 R HN 0.577 nan 8.270 nan 0.000 0.455 53 V N 4.846 124.786 119.914 0.043 0.000 2.680 53 V HA 0.547 4.668 4.120 0.000 0.000 0.309 53 V C 1.171 177.283 176.094 0.031 0.000 1.052 53 V CA -0.138 62.190 62.300 0.047 0.000 0.908 53 V CB 1.232 33.089 31.823 0.057 0.000 1.001 53 V HN 1.056 nan 8.190 nan 0.000 0.431 54 A N 3.838 126.676 122.820 0.031 0.000 3.315 54 A HA -0.323 3.997 4.320 0.000 0.000 0.311 54 A C 1.912 179.506 177.584 0.016 0.000 2.852 54 A CA 3.086 55.136 52.037 0.022 0.000 0.940 54 A CB -1.887 17.125 19.000 0.019 0.000 0.861 54 A HN 1.810 nan 8.150 nan 0.000 0.392 55 G N -1.099 107.707 108.800 0.010 0.000 2.700 55 G HA2 0.136 4.096 3.960 0.000 0.000 0.179 55 G HA3 0.136 4.096 3.960 0.000 0.000 0.179 55 G C 0.860 175.763 174.900 0.004 0.000 1.497 55 G CA 2.392 47.495 45.100 0.004 0.000 0.839 55 G HN 1.356 nan 8.290 nan 0.000 0.540 56 Q N -0.392 119.407 119.800 -0.003 0.000 3.138 56 Q HA 0.417 4.757 4.340 0.000 0.000 0.205 56 Q C -0.077 175.918 176.000 -0.007 0.000 1.131 56 Q CA -0.595 55.205 55.803 -0.004 0.000 0.558 56 Q CB -0.198 28.534 28.738 -0.010 0.000 4.484 56 Q HN 0.513 nan 8.270 nan 0.000 0.324 57 E N 0.021 120.212 120.200 -0.015 0.000 2.390 57 E HA 0.400 4.750 4.350 0.000 0.000 0.261 57 E C -0.544 176.021 176.600 -0.059 0.000 1.076 57 E CA 0.058 56.444 56.400 -0.023 0.000 0.905 57 E CB 0.633 30.318 29.700 -0.024 0.000 0.984 57 E HN 0.323 nan 8.360 nan 0.000 0.427 58 I N 2.218 122.741 120.570 -0.079 0.000 2.588 58 I HA 0.074 4.244 4.170 0.000 0.000 0.278 58 I C -0.766 175.182 176.117 -0.283 0.000 1.144 58 I CA -0.267 60.916 61.300 -0.196 0.000 1.074 58 I CB 1.873 39.770 38.000 -0.172 0.000 1.235 58 I HN 0.323 nan 8.210 nan 0.000 0.472 59 T N 5.486 119.863 114.554 -0.294 0.000 2.817 59 T HA 0.568 4.918 4.350 0.000 0.000 0.293 59 T C -0.438 174.030 174.700 -0.386 0.000 0.964 59 T CA 0.139 62.104 62.100 -0.225 0.000 1.085 59 T CB 0.573 69.374 68.868 -0.112 0.000 0.921 59 T HN 0.096 nan 8.240 nan 0.000 0.502 60 F N 1.258 121.179 119.950 -0.048 0.000 2.594 60 F HA 0.612 5.139 4.527 0.000 0.000 0.335 60 F C 0.949 176.726 175.800 -0.037 0.000 1.058 60 F CA -1.267 56.706 58.000 -0.046 0.000 0.981 60 F CB 1.664 40.625 39.000 -0.064 0.000 1.289 60 F HN 0.170 nan 8.300 nan 0.000 0.490 61 R N 1.658 122.269 120.500 0.184 0.000 2.513 61 R HA 0.509 4.849 4.340 0.000 0.000 0.283 61 R C -1.291 175.054 176.300 0.075 0.000 1.535 61 R CA -0.355 55.800 56.100 0.091 0.000 1.315 61 R CB 1.364 31.694 30.300 0.051 0.000 1.163 61 R HN 0.546 nan 8.270 nan 0.000 0.573 62 V N -1.138 118.811 119.914 0.058 0.000 3.234 62 V HA 0.903 5.023 4.120 0.000 0.000 0.317 62 V C 0.141 176.243 176.094 0.012 0.000 1.147 62 V CA -1.084 61.224 62.300 0.013 0.000 1.037 62 V CB 1.694 33.506 31.823 -0.019 0.000 1.148 62 V HN 0.494 nan 8.190 nan 0.000 0.455 63 A N -0.097 122.720 122.820 -0.005 0.000 2.316 63 A HA 0.794 5.114 4.320 0.000 0.000 0.284 63 A C 1.418 179.040 177.584 0.063 0.000 1.115 63 A CA 0.030 52.079 52.037 0.020 0.000 0.812 63 A CB 0.794 19.789 19.000 -0.009 0.000 1.064 63 A HN 1.986 nan 8.150 nan 0.000 0.489 64 A N 1.465 124.323 122.820 0.063 0.000 1.892 64 A HA -0.139 4.181 4.320 0.000 0.000 0.218 64 A C 2.371 180.010 177.584 0.092 0.000 1.188 64 A CA 2.625 54.703 52.037 0.069 0.000 0.631 64 A CB -1.354 17.679 19.000 0.056 0.000 0.822 64 A HN 1.764 nan 8.150 nan 0.000 0.447 65 S N -0.851 114.920 115.700 0.119 0.000 2.441 65 S HA -0.248 4.222 4.470 0.000 0.000 0.242 65 S C 1.293 175.982 174.600 0.148 0.000 1.018 65 S CA 1.666 59.953 58.200 0.146 0.000 0.988 65 S CB -0.783 62.542 63.200 0.209 0.000 0.778 65 S HN 0.787 nan 8.310 nan 0.000 0.498 66 H N -0.585 118.482 119.070 -0.005 0.000 2.674 66 H HA 0.402 4.958 4.556 0.000 0.000 0.274 66 H C 1.274 176.581 175.328 -0.034 0.000 1.121 66 H CA -0.142 55.893 56.048 -0.021 0.000 1.132 66 H CB 0.233 29.973 29.762 -0.036 0.000 1.606 66 H HN 0.349 nan 8.280 nan 0.000 0.558 67 I N 1.625 122.249 120.570 0.089 0.000 2.145 67 I HA -0.236 3.934 4.170 0.000 0.000 0.244 67 I C -0.648 175.502 176.117 0.055 0.000 1.075 67 I CA 1.547 62.877 61.300 0.050 0.000 1.332 67 I CB -1.099 36.961 38.000 0.100 0.000 1.033 67 I HN 0.194 nan 8.210 nan 0.000 0.410 68 P HA -0.220 nan 4.420 nan 0.000 0.215 68 P C 1.514 178.852 177.300 0.064 0.000 1.157 68 P CA 1.429 64.619 63.100 0.151 0.000 0.874 68 P CB -0.026 31.711 31.700 0.063 0.000 0.790 69 K N -0.178 120.215 120.400 -0.011 0.000 2.189 69 K HA -0.179 4.141 4.320 0.000 0.000 0.207 69 K C 1.670 178.197 176.600 -0.121 0.000 1.046 69 K CA 1.425 57.684 56.287 -0.046 0.000 0.928 69 K CB -1.048 31.443 32.500 -0.015 0.000 0.720 69 K HN -0.092 nan 8.250 nan 0.000 0.458 70 V N -0.139 119.643 119.914 -0.222 0.000 2.223 70 V HA -0.264 3.856 4.120 0.000 0.000 0.244 70 V C 1.750 177.664 176.094 -0.300 0.000 1.045 70 V CA 2.070 64.097 62.300 -0.455 0.000 1.000 70 V CB -0.732 30.691 31.823 -0.666 0.000 0.635 70 V HN 0.312 nan 8.190 nan 0.000 0.445 71 Y N 0.557 120.805 120.300 -0.086 0.000 2.365 71 Y HA -0.268 4.282 4.550 -0.000 0.000 0.287 71 Y C 2.525 178.403 175.900 -0.036 0.000 1.162 71 Y CA 1.577 59.655 58.100 -0.037 0.000 1.260 71 Y CB -0.303 38.145 38.460 -0.021 0.000 0.976 71 Y HN 0.374 nan 8.280 nan 0.000 0.548 72 E N 0.788 121.030 120.200 0.069 0.000 2.047 72 E HA -0.142 4.208 4.350 0.000 0.000 0.191 72 E C 1.839 178.443 176.600 0.007 0.000 0.987 72 E CA 1.337 57.755 56.400 0.031 0.000 0.799 72 E CB -0.495 29.206 29.700 0.002 0.000 0.752 72 E HN 0.443 nan 8.360 nan 0.000 0.449 73 L N 0.148 121.349 121.223 -0.036 0.000 2.093 73 L HA -0.078 4.262 4.340 0.000 0.000 0.208 73 L C 2.356 179.234 176.870 0.013 0.000 1.085 73 L CA 0.875 55.699 54.840 -0.026 0.000 0.755 73 L CB -0.528 41.488 42.059 -0.070 0.000 0.904 73 L HN 0.094 nan 8.230 nan 0.000 0.435 74 V N -0.091 119.834 119.914 0.019 0.000 2.982 74 V HA -0.214 3.906 4.120 0.000 0.000 0.265 74 V C 1.788 177.922 176.094 0.066 0.000 1.122 74 V CA 1.194 63.533 62.300 0.065 0.000 1.143 74 V CB -0.653 31.232 31.823 0.103 0.000 0.726 74 V HN 0.333 nan 8.190 nan 0.000 0.507 75 E N 0.821 121.053 120.200 0.053 0.000 2.320 75 E HA 0.058 4.408 4.350 0.000 0.000 0.189 75 E C 0.217 176.836 176.600 0.032 0.000 1.100 75 E CA -0.000 56.426 56.400 0.044 0.000 1.009 75 E CB -0.123 29.600 29.700 0.038 0.000 1.145 75 E HN 0.367 nan 8.360 nan 0.000 0.454 76 R N -0.274 120.247 120.500 0.034 0.000 2.686 76 R HA 0.752 5.092 4.340 0.000 0.000 0.286 76 R C -1.008 175.309 176.300 0.029 0.000 0.969 76 R CA -1.039 55.078 56.100 0.028 0.000 0.898 76 R CB 1.492 31.808 30.300 0.026 0.000 1.183 76 R HN -0.009 nan 8.270 nan 0.000 0.456 77 A N 2.308 125.142 122.820 0.024 0.000 2.359 77 A HA 0.724 5.044 4.320 0.000 0.000 0.303 77 A C -1.100 176.495 177.584 0.018 0.000 1.066 77 A CA -0.734 51.316 52.037 0.022 0.000 0.730 77 A CB 0.949 19.961 19.000 0.020 0.000 1.211 77 A HN 0.605 nan 8.150 nan 0.000 0.439 78 K N 0.878 121.288 120.400 0.017 0.000 2.318 78 K HA 0.470 4.790 4.320 0.000 0.000 0.288 78 K C -0.243 176.365 176.600 0.014 0.000 1.661 78 K CA -0.130 56.166 56.287 0.014 0.000 0.879 78 K CB -0.805 31.703 32.500 0.014 0.000 1.414 78 K HN 2.401 nan 8.250 nan 0.000 0.435 79 G N 2.110 110.917 108.800 0.012 0.000 2.956 79 G HA2 0.037 3.997 3.960 0.000 0.000 0.263 79 G HA3 0.037 3.997 3.960 0.000 0.000 0.263 79 G C -0.448 174.459 174.900 0.012 0.000 1.090 79 G CA -0.307 44.800 45.100 0.011 0.000 1.185 79 G HN 0.778 nan 8.290 nan 0.000 0.566 80 L N -1.054 120.176 121.223 0.012 0.000 2.341 80 L HA 1.030 5.370 4.340 0.000 0.000 0.267 80 L C 0.674 177.549 176.870 0.009 0.000 1.022 80 L CA -0.512 54.335 54.840 0.012 0.000 0.844 80 L CB 1.148 43.217 42.059 0.015 0.000 1.436 80 L HN 1.166 nan 8.230 nan 0.000 0.483 81 K N 0.827 121.231 120.400 0.007 0.000 3.548 81 K HA -0.074 4.246 4.320 0.000 0.000 0.316 81 K C -1.497 175.104 176.600 0.002 0.000 1.177 81 K CA 1.052 57.342 56.287 0.004 0.000 0.894 81 K CB -1.669 30.834 32.500 0.005 0.000 1.392 81 K HN 1.002 nan 8.250 nan 0.000 0.451 82 L N -1.495 119.728 121.223 -0.001 0.000 3.054 82 L HA 0.603 4.943 4.340 0.000 0.000 0.223 82 L C 0.131 176.997 176.870 -0.007 0.000 1.669 82 L CA -0.803 54.035 54.840 -0.003 0.000 2.378 82 L CB -0.203 41.854 42.059 -0.003 0.000 2.242 82 L HN 0.343 nan 8.230 nan 0.000 0.692 83 E N 0.959 121.153 120.200 -0.011 0.000 2.336 83 E HA 0.301 4.651 4.350 0.000 0.000 0.267 83 E C 0.714 177.299 176.600 -0.024 0.000 0.906 83 E CA -0.158 56.232 56.400 -0.016 0.000 0.781 83 E CB 1.696 31.386 29.700 -0.015 0.000 1.261 83 E HN 0.553 nan 8.360 nan 0.000 0.436 84 G N 1.951 110.732 108.800 -0.031 0.000 2.857 84 G HA2 -0.294 3.666 3.960 0.000 0.000 0.226 84 G HA3 -0.294 3.666 3.960 0.000 0.000 0.226 84 G C 0.946 175.809 174.900 -0.061 0.000 1.100 84 G CA 1.080 46.152 45.100 -0.047 0.000 0.744 84 G HN 0.448 nan 8.290 nan 0.000 0.642 85 L N 2.077 123.271 121.223 -0.049 0.000 2.648 85 L HA 0.238 4.578 4.340 0.000 0.000 0.238 85 L C 1.849 178.698 176.870 -0.034 0.000 1.316 85 L CA 0.085 54.894 54.840 -0.052 0.000 1.241 85 L CB 0.514 42.547 42.059 -0.043 0.000 1.499 85 L HN 0.339 nan 8.230 nan 0.000 0.411 86 S N -1.438 114.242 115.700 -0.033 0.000 2.501 86 S HA 0.121 4.591 4.470 0.000 0.000 0.220 86 S C -0.850 173.751 174.600 0.003 0.000 0.997 86 S CA -0.174 58.020 58.200 -0.010 0.000 0.919 86 S CB -0.598 62.600 63.200 -0.003 0.000 0.778 86 S HN 0.307 nan 8.310 nan 0.000 0.523 87 P HA -0.161 nan 4.420 nan 0.000 0.218 87 P C 1.376 178.708 177.300 0.054 0.000 1.150 87 P CA 1.361 64.477 63.100 0.025 0.000 0.841 87 P CB -0.040 31.614 31.700 -0.076 0.000 0.784 88 K N -0.285 120.127 120.400 0.021 0.000 1.971 88 K HA -0.249 4.071 4.320 0.000 0.000 0.221 88 K C 2.112 178.732 176.600 0.032 0.000 1.050 88 K CA 2.011 58.313 56.287 0.024 0.000 0.967 88 K CB -0.689 31.817 32.500 0.010 0.000 0.733 88 K HN 0.075 nan 8.250 nan 0.000 0.445 89 E N 0.923 121.138 120.200 0.025 0.000 2.209 89 E HA -0.155 4.195 4.350 0.000 0.000 0.196 89 E C 1.352 177.975 176.600 0.039 0.000 0.993 89 E CA 0.658 57.074 56.400 0.027 0.000 0.819 89 E CB -0.031 29.681 29.700 0.020 0.000 0.745 89 E HN 0.161 nan 8.360 nan 0.000 0.477 90 I N 1.335 121.938 120.570 0.056 0.000 3.620 90 I HA -0.005 4.165 4.170 0.000 0.000 0.305 90 I C 0.259 176.427 176.117 0.086 0.000 1.243 90 I CA 0.214 61.564 61.300 0.082 0.000 1.196 90 I CB -1.220 36.860 38.000 0.133 0.000 1.004 90 I HN -0.024 nan 8.210 nan 0.000 0.487 91 K N 1.249 121.687 120.400 0.063 0.000 2.440 91 K HA -0.081 4.239 4.320 0.000 0.000 0.270 91 K C 1.205 177.826 176.600 0.035 0.000 0.980 91 K CA 0.453 56.772 56.287 0.053 0.000 0.953 91 K CB 0.438 32.961 32.500 0.038 0.000 0.925 91 K HN 0.011 nan 8.250 nan 0.000 0.497 92 K N 2.680 123.095 120.400 0.025 0.000 2.588 92 K HA -0.217 4.103 4.320 0.000 0.000 0.196 92 K C -0.655 175.951 176.600 0.011 0.000 1.044 92 K CA 1.383 57.676 56.287 0.009 0.000 0.934 92 K CB -0.639 31.866 32.500 0.007 0.000 0.773 92 K HN 0.830 nan 8.250 nan 0.000 0.489 93 E N -0.425 119.785 120.200 0.016 0.000 3.702 93 E HA -0.206 4.144 4.350 0.000 0.000 0.159 93 E C 0.020 176.626 176.600 0.011 0.000 1.963 93 E CA 0.489 56.897 56.400 0.014 0.000 0.824 93 E CB -1.724 27.984 29.700 0.013 0.000 1.065 93 E HN 0.469 nan 8.360 nan 0.000 0.346 94 L N 0.283 121.513 121.223 0.011 0.000 2.629 94 L HA 0.335 4.675 4.340 0.000 0.000 0.230 94 L C 0.240 177.115 176.870 0.008 0.000 1.151 94 L CA -0.474 54.372 54.840 0.009 0.000 0.924 94 L CB 0.263 42.327 42.059 0.009 0.000 1.137 94 L HN 0.410 nan 8.230 nan 0.000 0.457 95 L N 2.533 123.761 121.223 0.008 0.000 2.457 95 L HA 0.516 4.856 4.340 0.000 0.000 0.252 95 L C -0.994 175.880 176.870 0.006 0.000 1.132 95 L CA 0.076 54.920 54.840 0.007 0.000 0.938 95 L CB 0.182 42.245 42.059 0.007 0.000 1.246 95 L HN 0.445 nan 8.230 nan 0.000 0.476 96 K N 2.954 123.357 120.400 0.006 0.000 2.245 96 K HA -0.012 4.308 4.320 0.000 0.000 1.033 96 K C -0.631 175.972 176.600 0.005 0.000 1.020 96 K CA -0.373 55.917 56.287 0.005 0.000 0.952 96 K CB -0.094 32.409 32.500 0.005 0.000 3.437 96 K HN 0.290 nan 8.250 nan 0.000 0.110 97 L N 0.728 121.954 121.223 0.004 0.000 8.116 97 L HA -0.213 4.127 4.340 0.000 0.000 0.056 97 L C -0.061 176.811 176.870 0.003 0.000 1.281 97 L CA 1.483 56.325 54.840 0.003 0.000 1.310 97 L CB -1.248 40.813 42.059 0.003 0.000 3.010 97 L HN 0.959 nan 8.230 nan 0.000 1.243 98 L N 0.000 121.225 121.223 0.003 0.000 2.949 98 L HA 0.000 4.340 4.340 0.000 0.000 0.249 98 L CA 0.000 54.842 54.840 0.002 0.000 0.813 98 L CB 0.000 42.061 42.059 0.003 0.000 0.961 98 L HN 0.000 nan 8.230 nan 0.000 0.502