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 2cu6_1_B DATA FIRST_RESID 6 DATA SEQUENCE PLEAQAWALL EAVYDPELGL DVVNLGLIYD LVVEPPRAYV RXTLTTPGCP DATA SEQUENCE LHDSLGEAVR QALSRLPGVE EVEVEVTFEP PWTLARLSEK A 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 6 P HA 0.000 nan 4.420 nan 0.000 0.216 6 P C 0.000 177.318 177.300 0.030 0.000 1.155 6 P CA 0.000 63.120 63.100 0.032 0.000 0.800 6 P CB 0.000 31.713 31.700 0.022 0.000 0.726 7 L N 0.610 121.842 121.223 0.015 0.000 2.217 7 L HA -0.046 4.294 4.340 -0.000 0.000 0.211 7 L C 2.602 179.463 176.870 -0.014 0.000 1.107 7 L CA 1.663 56.502 54.840 -0.002 0.000 0.783 7 L CB -0.205 41.845 42.059 -0.015 0.000 0.919 7 L HN 0.185 nan 8.230 nan 0.000 0.442 8 E N 0.740 120.944 120.200 0.006 0.000 2.077 8 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 8 E C 2.172 178.826 176.600 0.091 0.000 0.989 8 E CA 1.570 57.971 56.400 0.002 0.000 0.800 8 E CB -0.040 29.709 29.700 0.081 0.000 0.746 8 E HN 0.377 nan 8.360 nan 0.000 0.452 9 A N 0.258 123.169 122.820 0.151 0.000 1.930 9 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 9 A C 2.193 179.868 177.584 0.151 0.000 1.175 9 A CA 1.615 53.777 52.037 0.208 0.000 0.627 9 A CB -0.574 18.506 19.000 0.132 0.000 0.815 9 A HN 0.384 nan 8.150 nan 0.000 0.443 10 Q N -0.626 119.217 119.800 0.072 0.000 2.119 10 Q HA -0.090 4.250 4.340 -0.000 0.000 0.201 10 Q C 2.220 178.230 176.000 0.017 0.000 0.972 10 Q CA 1.245 57.074 55.803 0.043 0.000 0.847 10 Q CB -0.295 28.453 28.738 0.016 0.000 0.903 10 Q HN 0.622 nan 8.270 nan 0.000 0.433 11 A N 0.077 122.868 122.820 -0.048 0.000 1.883 11 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 11 A C 1.646 179.143 177.584 -0.145 0.000 1.186 11 A CA 1.355 53.295 52.037 -0.162 0.000 0.624 11 A CB -1.244 17.567 19.000 -0.316 0.000 0.822 11 A HN 0.650 nan 8.150 nan 0.000 0.444 12 W N -0.404 120.890 121.300 -0.011 0.000 2.358 12 W HA -0.087 4.573 4.660 0.001 0.000 0.303 12 W C 2.776 179.282 176.519 -0.021 0.000 1.208 12 W CA 1.121 58.456 57.345 -0.016 0.000 1.274 12 W CB -0.066 29.389 29.460 -0.008 0.000 1.138 12 W HN 0.417 nan 8.180 nan 0.000 0.515 13 A N 0.068 123.021 122.820 0.221 0.000 1.902 13 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 13 A C 1.897 179.528 177.584 0.078 0.000 1.181 13 A CA 1.369 53.481 52.037 0.126 0.000 0.623 13 A CB -0.987 18.067 19.000 0.090 0.000 0.818 13 A HN 0.294 nan 8.150 nan 0.000 0.443 14 L N -0.590 120.661 121.223 0.046 0.000 2.046 14 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 14 L C 2.515 179.386 176.870 0.003 0.000 1.077 14 L CA 1.139 55.986 54.840 0.012 0.000 0.747 14 L CB -0.489 41.558 42.059 -0.020 0.000 0.896 14 L HN 0.375 nan 8.230 nan 0.000 0.432 15 L N -0.689 120.536 121.223 0.003 0.000 2.141 15 L HA -0.182 4.158 4.340 -0.000 0.000 0.209 15 L C 2.278 179.141 176.870 -0.011 0.000 1.094 15 L CA 1.055 55.890 54.840 -0.008 0.000 0.763 15 L CB -0.514 41.550 42.059 0.009 0.000 0.908 15 L HN 0.301 nan 8.230 nan 0.000 0.437 16 E N 0.202 120.422 120.200 0.032 0.000 2.401 16 E HA -0.139 4.211 4.350 -0.000 0.000 0.199 16 E C 1.816 178.338 176.600 -0.131 0.000 1.023 16 E CA 0.790 57.168 56.400 -0.037 0.000 0.859 16 E CB 0.016 29.734 29.700 0.029 0.000 0.780 16 E HN 0.479 nan 8.360 nan 0.000 0.523 17 A N 0.522 123.312 122.820 -0.050 0.000 2.348 17 A HA 0.135 4.455 4.320 -0.000 0.000 0.224 17 A C 0.640 178.251 177.584 0.045 0.000 1.227 17 A CA -0.178 51.887 52.037 0.047 0.000 0.885 17 A CB 0.659 19.717 19.000 0.097 0.000 0.933 17 A HN -0.008 nan 8.150 nan 0.000 0.506 18 V N 1.192 121.050 119.914 -0.095 0.000 2.368 18 V HA 0.250 4.370 4.120 -0.000 0.000 0.266 18 V C -0.783 175.209 176.094 -0.170 0.000 1.045 18 V CA -0.266 62.004 62.300 -0.050 0.000 0.899 18 V CB -0.268 31.518 31.823 -0.063 0.000 1.006 18 V HN 0.417 nan 8.190 nan 0.000 0.470 19 Y N 2.215 122.504 120.300 -0.018 0.000 2.361 19 Y HA 0.416 4.965 4.550 -0.000 0.000 0.332 19 Y C 0.436 176.314 175.900 -0.037 0.000 1.101 19 Y CA -0.652 57.435 58.100 -0.021 0.000 1.137 19 Y CB 1.353 39.805 38.460 -0.013 0.000 1.207 19 Y HN 0.560 nan 8.280 nan 0.000 0.463 20 D N 4.952 125.398 120.400 0.077 0.000 2.280 20 D HA 0.158 4.798 4.640 -0.000 0.000 0.243 20 D C -1.702 174.629 176.300 0.051 0.000 1.129 20 D CA -2.527 51.479 54.000 0.011 0.000 0.848 20 D CB 1.636 42.394 40.800 -0.070 0.000 1.107 20 D HN 0.235 nan 8.370 nan 0.000 0.471 21 P HA -0.147 nan 4.420 nan 0.000 0.216 21 P C 0.839 178.150 177.300 0.018 0.000 1.153 21 P CA 1.055 64.171 63.100 0.026 0.000 0.848 21 P CB 0.511 32.217 31.700 0.011 0.000 0.787 22 E N -0.629 119.573 120.200 0.004 0.000 2.153 22 E HA -0.079 4.271 4.350 -0.000 0.000 0.194 22 E C 1.739 178.353 176.600 0.022 0.000 0.988 22 E CA 0.791 57.195 56.400 0.007 0.000 0.811 22 E CB -0.126 29.570 29.700 -0.008 0.000 0.746 22 E HN 0.227 nan 8.360 nan 0.000 0.466 23 L N -1.082 120.155 121.223 0.024 0.000 2.638 23 L HA 0.197 4.537 4.340 -0.000 0.000 0.232 23 L C 1.339 178.255 176.870 0.076 0.000 1.099 23 L CA 0.808 55.679 54.840 0.053 0.000 0.883 23 L CB -0.304 41.786 42.059 0.051 0.000 1.136 23 L HN 0.207 nan 8.230 nan 0.000 0.492 24 G N 1.447 110.298 108.800 0.086 0.000 2.249 24 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.273 24 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.273 24 G C 0.068 175.099 174.900 0.219 0.000 1.036 24 G CA 0.551 45.721 45.100 0.118 0.000 0.824 24 G HN 0.314 nan 8.290 nan 0.000 0.504 25 L N -0.685 120.678 121.223 0.232 0.000 2.359 25 L HA 0.548 4.888 4.340 -0.000 0.000 0.256 25 L C 0.030 176.885 176.870 -0.025 0.000 1.026 25 L CA -1.138 53.819 54.840 0.195 0.000 0.828 25 L CB 1.735 43.854 42.059 0.099 0.000 1.406 25 L HN 0.315 nan 8.230 nan 0.000 0.413 26 D N -0.488 119.676 120.400 -0.394 0.000 2.339 26 D HA 0.200 4.840 4.640 -0.000 0.000 0.245 26 D C 1.054 177.208 176.300 -0.244 0.000 1.115 26 D CA -0.638 52.990 54.000 -0.619 0.000 0.917 26 D CB 1.391 41.712 40.800 -0.799 0.000 1.192 26 D HN 0.357 nan 8.370 nan 0.000 0.428 27 V N 0.192 119.987 119.914 -0.199 0.000 2.568 27 V HA -0.219 3.901 4.120 -0.000 0.000 0.253 27 V C 1.567 177.641 176.094 -0.033 0.000 1.072 27 V CA 1.363 63.592 62.300 -0.118 0.000 1.084 27 V CB -0.845 30.907 31.823 -0.118 0.000 0.676 27 V HN 0.565 nan 8.190 nan 0.000 0.469 28 V N 1.169 121.079 119.914 -0.006 0.000 2.302 28 V HA -0.126 3.994 4.120 -0.000 0.000 0.243 28 V C 2.577 178.690 176.094 0.031 0.000 1.036 28 V CA 2.293 64.639 62.300 0.076 0.000 1.020 28 V CB -0.994 30.896 31.823 0.112 0.000 0.657 28 V HN 0.553 nan 8.190 nan 0.000 0.453 29 N N 0.077 118.773 118.700 -0.007 0.000 2.453 29 N HA -0.021 4.719 4.740 -0.000 0.000 0.183 29 N C 1.623 177.179 175.510 0.076 0.000 1.041 29 N CA 0.925 53.984 53.050 0.015 0.000 0.900 29 N CB -0.036 38.450 38.487 -0.002 0.000 0.961 29 N HN 0.407 nan 8.380 nan 0.000 0.443 30 L N -0.274 121.003 121.223 0.089 0.000 2.418 30 L HA 0.067 4.407 4.340 -0.000 0.000 0.218 30 L C 1.138 178.238 176.870 0.384 0.000 1.125 30 L CA 0.299 55.260 54.840 0.201 0.000 0.835 30 L CB -0.162 41.927 42.059 0.050 0.000 0.953 30 L HN 0.182 nan 8.230 nan 0.000 0.454 31 G N -0.095 108.860 108.800 0.260 0.000 2.147 31 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.244 31 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.244 31 G C 0.680 175.806 174.900 0.376 0.000 1.005 31 G CA 0.245 45.549 45.100 0.340 0.000 0.713 31 G HN 0.314 nan 8.290 nan 0.000 0.515 32 L N -0.242 121.046 121.223 0.108 0.000 2.418 32 L HA 0.237 4.577 4.340 -0.000 0.000 0.218 32 L C 1.019 177.760 176.870 -0.216 0.000 1.125 32 L CA 0.162 54.905 54.840 -0.161 0.000 0.835 32 L CB -0.096 41.779 42.059 -0.307 0.000 0.953 32 L HN 0.196 nan 8.230 nan 0.000 0.454 33 I N -0.090 120.497 120.570 0.027 0.000 2.322 33 I HA 0.001 4.171 4.170 -0.000 0.000 0.292 33 I C 0.660 176.959 176.117 0.304 0.000 1.060 33 I CA 0.007 61.359 61.300 0.087 0.000 1.309 33 I CB 0.539 38.680 38.000 0.234 0.000 1.415 33 I HN 0.057 nan 8.210 nan 0.000 0.492 34 Y N 2.659 123.003 120.300 0.072 0.000 2.476 34 Y HA 0.153 4.702 4.550 -0.000 0.000 0.283 34 Y C 0.882 176.841 175.900 0.099 0.000 1.109 34 Y CA -0.113 58.038 58.100 0.085 0.000 1.246 34 Y CB 0.209 38.700 38.460 0.053 0.000 1.068 34 Y HN 0.497 nan 8.280 nan 0.000 0.552 35 D N -1.055 119.479 120.400 0.223 0.000 2.717 35 D HA 0.411 5.051 4.640 -0.000 0.000 0.223 35 D C -2.179 174.148 176.300 0.046 0.000 1.240 35 D CA -0.439 53.668 54.000 0.179 0.000 0.801 35 D CB 1.851 42.794 40.800 0.238 0.000 1.556 35 D HN -0.121 nan 8.370 nan 0.000 0.462 36 L N 2.859 124.117 121.223 0.059 0.000 2.516 36 L HA 0.689 5.029 4.340 -0.000 0.000 0.267 36 L C -1.983 174.885 176.870 -0.003 0.000 0.957 36 L CA -0.453 54.325 54.840 -0.104 0.000 0.860 36 L CB 1.860 43.664 42.059 -0.426 0.000 1.265 36 L HN 0.251 nan 8.230 nan 0.000 0.403 37 V N 5.574 125.518 119.914 0.049 0.000 2.525 37 V HA 0.565 4.685 4.120 -0.000 0.000 0.299 37 V C -0.808 175.297 176.094 0.018 0.000 1.034 37 V CA -0.626 61.713 62.300 0.064 0.000 0.863 37 V CB 2.061 33.959 31.823 0.125 0.000 0.999 37 V HN 0.469 nan 8.190 nan 0.000 0.423 38 V N 4.670 124.572 119.914 -0.020 0.000 2.326 38 V HA 0.492 4.612 4.120 -0.000 0.000 0.281 38 V C -0.169 175.918 176.094 -0.012 0.000 1.015 38 V CA -0.371 61.911 62.300 -0.031 0.000 0.823 38 V CB 1.378 33.160 31.823 -0.067 0.000 1.009 38 V HN 0.963 nan 8.190 nan 0.000 0.436 39 E N 5.670 125.868 120.200 -0.004 0.000 2.675 39 E HA 0.317 4.667 4.350 -0.000 0.000 0.236 39 E C -2.737 173.859 176.600 -0.005 0.000 1.059 39 E CA -1.850 54.548 56.400 -0.003 0.000 0.775 39 E CB 1.926 31.625 29.700 -0.002 0.000 1.356 39 E HN 0.447 nan 8.360 nan 0.000 0.403 40 P HA -0.115 nan 4.420 nan 0.000 0.263 40 P C -1.861 175.435 177.300 -0.006 0.000 1.162 40 P CA -0.363 62.733 63.100 -0.007 0.000 0.758 40 P CB 0.203 31.899 31.700 -0.007 0.000 0.773 41 P HA 0.106 nan 4.420 nan 0.000 0.253 41 P C -0.321 176.976 177.300 -0.005 0.000 1.459 41 P CA 0.418 63.514 63.100 -0.006 0.000 0.908 41 P CB 0.624 32.321 31.700 -0.006 0.000 1.470 42 R N 0.143 120.641 120.500 -0.003 0.000 2.803 42 R HA 0.808 5.148 4.340 -0.000 0.000 0.276 42 R C -0.707 175.597 176.300 0.007 0.000 0.978 42 R CA -0.807 55.296 56.100 0.004 0.000 0.939 42 R CB 2.200 32.506 30.300 0.009 0.000 1.179 42 R HN -0.072 nan 8.270 nan 0.000 0.472 43 A N 1.713 124.543 122.820 0.016 0.000 2.422 43 A HA 0.535 4.855 4.320 -0.000 0.000 0.302 43 A C -1.971 175.652 177.584 0.064 0.000 1.041 43 A CA -0.587 51.455 52.037 0.009 0.000 0.708 43 A CB 1.259 20.235 19.000 -0.040 0.000 1.257 43 A HN 0.740 nan 8.150 nan 0.000 0.414 44 Y N 1.758 122.014 120.300 -0.073 0.000 2.425 44 Y HA 0.678 5.228 4.550 -0.000 0.000 0.344 44 Y C -1.313 174.538 175.900 -0.080 0.000 0.969 44 Y CA -0.990 57.073 58.100 -0.063 0.000 1.052 44 Y CB 1.982 40.417 38.460 -0.042 0.000 1.215 44 Y HN 0.952 nan 8.280 nan 0.000 0.451 45 V N 7.553 126.991 119.914 -0.792 0.000 2.733 45 V HA 0.644 4.763 4.120 -0.000 0.000 0.306 45 V C -1.410 174.191 176.094 -0.821 0.000 1.084 45 V CA -0.589 61.305 62.300 -0.676 0.000 0.905 45 V CB 1.803 33.404 31.823 -0.371 0.000 1.010 45 V HN 1.020 nan 8.190 nan 0.000 0.424 49 L N 1.327 122.407 121.223 -0.240 0.000 2.301 49 L HA 0.520 4.860 4.340 -0.000 0.000 0.264 49 L C 1.898 178.654 176.870 -0.190 0.000 1.016 49 L CA -0.696 54.041 54.840 -0.173 0.000 0.821 49 L CB 2.050 44.123 42.059 0.024 0.000 1.346 49 L HN 1.000 nan 8.230 nan 0.000 0.429 50 T N -3.953 110.390 114.554 -0.351 0.000 3.085 50 T HA -0.002 4.348 4.350 -0.000 0.000 0.263 50 T C 0.614 175.336 174.700 0.037 0.000 1.127 50 T CA 0.672 62.518 62.100 -0.423 0.000 1.103 50 T CB -0.477 68.039 68.868 -0.588 0.000 0.921 50 T HN 0.730 nan 8.240 nan 0.000 0.510 51 T N -0.110 114.481 114.554 0.061 0.000 2.906 51 T HA 0.654 5.004 4.350 -0.000 0.000 0.295 51 T C -3.227 171.492 174.700 0.031 0.000 1.061 51 T CA -2.000 60.145 62.100 0.074 0.000 1.000 51 T CB 2.201 71.088 68.868 0.033 0.000 1.103 51 T HN -0.059 nan 8.240 nan 0.000 0.486 52 P HA 0.522 nan 4.420 nan 0.000 0.272 52 P C 0.491 177.565 177.300 -0.377 0.000 1.230 52 P CA 0.448 63.298 63.100 -0.417 0.000 0.788 52 P CB 0.148 31.674 31.700 -0.290 0.000 0.949 53 G N 0.145 108.569 108.800 -0.626 0.000 2.675 53 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.686 53 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.686 53 G C -0.820 174.095 174.900 0.024 0.000 1.215 53 G CA -0.846 44.110 45.100 -0.241 0.000 0.777 53 G HN 0.716 nan 8.290 nan 0.000 0.638 54 C N 4.077 123.430 119.300 0.089 0.000 2.415 54 C HA 0.690 5.150 4.460 -0.000 0.000 0.369 54 C C -0.377 174.652 174.990 0.065 0.000 1.279 54 C CA -0.602 58.502 59.018 0.144 0.000 1.886 54 C CB 0.449 28.258 27.740 0.115 0.000 2.468 54 C HN 0.821 nan 8.230 nan 0.000 0.553 55 P HA 0.175 nan 4.420 nan 0.000 0.276 55 P C 0.707 178.002 177.300 -0.008 0.000 1.252 55 P CA -0.373 62.745 63.100 0.030 0.000 0.802 55 P CB 0.688 32.415 31.700 0.044 0.000 1.035 56 L N 0.112 121.312 121.223 -0.038 0.000 2.042 56 L HA -0.097 4.243 4.340 -0.000 0.000 0.210 56 L C 1.120 177.815 176.870 -0.291 0.000 1.076 56 L CA 1.899 56.645 54.840 -0.157 0.000 0.749 56 L CB -1.374 40.585 42.059 -0.167 0.000 0.893 56 L HN 0.480 nan 8.230 nan 0.000 0.432 57 H N -0.604 118.466 119.070 0.001 0.000 2.727 57 H HA 0.153 4.709 4.556 -0.000 0.000 0.330 57 H C -0.711 174.612 175.328 -0.009 0.000 0.986 57 H CA -0.846 55.200 56.048 -0.005 0.000 1.251 57 H CB 1.611 31.369 29.762 -0.007 0.000 1.493 57 H HN -0.093 nan 8.280 nan 0.000 0.515 58 D N 2.632 123.084 120.400 0.087 0.000 2.608 58 D HA -0.020 4.620 4.640 -0.000 0.000 0.224 58 D C 1.176 177.490 176.300 0.023 0.000 1.123 58 D CA -0.031 53.990 54.000 0.034 0.000 1.030 58 D CB 0.277 41.076 40.800 -0.002 0.000 1.093 58 D HN 0.497 nan 8.370 nan 0.000 0.497 59 S N 1.799 117.518 115.700 0.032 0.000 2.423 59 S HA -0.186 4.284 4.470 -0.000 0.000 0.231 59 S C 1.797 176.384 174.600 -0.022 0.000 1.014 59 S CA 0.163 58.364 58.200 0.002 0.000 0.965 59 S CB -0.176 63.021 63.200 -0.005 0.000 0.785 59 S HN 0.408 nan 8.310 nan 0.000 0.495 60 L N 2.563 123.766 121.223 -0.033 0.000 2.072 60 L HA 0.258 4.598 4.340 -0.000 0.000 0.205 60 L C 2.493 179.318 176.870 -0.074 0.000 1.079 60 L CA 1.866 56.671 54.840 -0.057 0.000 0.752 60 L CB -1.372 40.638 42.059 -0.081 0.000 0.906 60 L HN 0.375 nan 8.230 nan 0.000 0.436 61 G N -1.260 107.493 108.800 -0.078 0.000 2.422 61 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.218 61 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.218 61 G C 1.480 176.336 174.900 -0.073 0.000 1.146 61 G CA 0.903 45.947 45.100 -0.094 0.000 0.769 61 G HN 0.451 nan 8.290 nan 0.000 0.547 62 E N 1.112 121.283 120.200 -0.048 0.000 2.110 62 E HA 0.034 4.384 4.350 -0.000 0.000 0.193 62 E C 2.625 179.200 176.600 -0.041 0.000 0.988 62 E CA 1.471 57.849 56.400 -0.037 0.000 0.804 62 E CB -0.556 29.132 29.700 -0.020 0.000 0.745 62 E HN 0.280 nan 8.360 nan 0.000 0.458 63 A N -0.016 122.779 122.820 -0.042 0.000 1.930 63 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 63 A C 2.488 180.042 177.584 -0.050 0.000 1.175 63 A CA 1.450 53.465 52.037 -0.037 0.000 0.627 63 A CB -0.642 18.342 19.000 -0.027 0.000 0.815 63 A HN 0.204 nan 8.150 nan 0.000 0.443 64 V N 0.188 120.059 119.914 -0.071 0.000 2.358 64 V HA -0.202 3.918 4.120 -0.000 0.000 0.246 64 V C 2.748 178.788 176.094 -0.091 0.000 1.047 64 V CA 2.040 64.285 62.300 -0.092 0.000 1.035 64 V CB -0.754 30.996 31.823 -0.122 0.000 0.658 64 V HN 0.573 nan 8.190 nan 0.000 0.452 65 R N 0.064 120.515 120.500 -0.082 0.000 2.073 65 R HA -0.154 4.186 4.340 -0.000 0.000 0.234 65 R C 2.278 178.543 176.300 -0.057 0.000 1.134 65 R CA 1.734 57.790 56.100 -0.073 0.000 0.952 65 R CB -0.490 29.774 30.300 -0.060 0.000 0.850 65 R HN 0.570 nan 8.270 nan 0.000 0.433 66 Q N -0.185 119.587 119.800 -0.046 0.000 2.061 66 Q HA -0.122 4.218 4.340 -0.000 0.000 0.204 66 Q C 2.095 178.073 176.000 -0.036 0.000 0.984 66 Q CA 1.715 57.497 55.803 -0.035 0.000 0.846 66 Q CB -0.297 28.425 28.738 -0.027 0.000 0.902 66 Q HN 0.393 nan 8.270 nan 0.000 0.421 67 A N 1.247 124.041 122.820 -0.042 0.000 1.883 67 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 67 A C 2.212 179.764 177.584 -0.054 0.000 1.186 67 A CA 1.242 53.254 52.037 -0.042 0.000 0.624 67 A CB -0.786 18.186 19.000 -0.046 0.000 0.822 67 A HN 0.300 nan 8.150 nan 0.000 0.444 68 L N 0.549 121.728 121.223 -0.073 0.000 2.141 68 L HA -0.146 4.194 4.340 -0.000 0.000 0.209 68 L C 2.847 179.681 176.870 -0.060 0.000 1.094 68 L CA 1.393 56.183 54.840 -0.084 0.000 0.763 68 L CB -0.507 41.486 42.059 -0.108 0.000 0.908 68 L HN 0.617 nan 8.230 nan 0.000 0.437 69 S N -0.506 115.165 115.700 -0.048 0.000 2.474 69 S HA -0.107 4.363 4.470 -0.000 0.000 0.235 69 S C 1.959 176.542 174.600 -0.028 0.000 0.997 69 S CA 0.351 58.530 58.200 -0.035 0.000 0.949 69 S CB -0.286 62.897 63.200 -0.029 0.000 0.766 69 S HN 0.365 nan 8.310 nan 0.000 0.517 70 R N 0.632 121.115 120.500 -0.029 0.000 2.237 70 R HA 0.216 4.556 4.340 -0.000 0.000 0.219 70 R C 0.409 176.697 176.300 -0.020 0.000 1.080 70 R CA 0.168 56.256 56.100 -0.021 0.000 0.995 70 R CB -0.705 29.584 30.300 -0.017 0.000 0.875 70 R HN 0.474 nan 8.270 nan 0.000 0.462 71 L N 3.698 124.904 121.223 -0.028 0.000 2.416 71 L HA 0.120 4.460 4.340 -0.000 0.000 0.272 71 L C -1.769 175.089 176.870 -0.019 0.000 1.161 71 L CA -1.661 53.163 54.840 -0.026 0.000 0.845 71 L CB 0.259 42.294 42.059 -0.039 0.000 1.119 71 L HN -0.124 nan 8.230 nan 0.000 0.464 72 P HA 0.070 nan 4.420 nan 0.000 0.271 72 P C 0.640 177.934 177.300 -0.011 0.000 1.216 72 P CA 0.300 63.394 63.100 -0.010 0.000 0.771 72 P CB 1.281 32.977 31.700 -0.006 0.000 0.864 73 G N 1.727 110.522 108.800 -0.010 0.000 2.184 73 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.264 73 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.264 73 G C -0.017 174.877 174.900 -0.011 0.000 0.975 73 G CA -0.017 45.078 45.100 -0.009 0.000 0.642 73 G HN 0.531 nan 8.290 nan 0.000 0.536 74 V N 1.103 121.009 119.914 -0.014 0.000 2.304 74 V HA 0.332 4.452 4.120 -0.000 0.000 0.262 74 V C 1.150 177.236 176.094 -0.014 0.000 1.061 74 V CA 0.292 62.583 62.300 -0.016 0.000 0.872 74 V CB 1.144 32.952 31.823 -0.025 0.000 1.077 74 V HN 0.465 nan 8.190 nan 0.000 0.480 75 E N 2.890 123.083 120.200 -0.011 0.000 2.400 75 E HA 0.069 4.419 4.350 -0.000 0.000 0.195 75 E C 0.679 177.275 176.600 -0.008 0.000 1.012 75 E CA 0.197 56.591 56.400 -0.009 0.000 0.875 75 E CB 0.779 30.475 29.700 -0.007 0.000 0.859 75 E HN 0.759 nan 8.360 nan 0.000 0.498 76 E N 0.866 121.062 120.200 -0.007 0.000 2.241 76 E HA 0.291 4.641 4.350 -0.000 0.000 0.263 76 E C -1.601 174.997 176.600 -0.003 0.000 0.882 76 E CA -0.446 55.952 56.400 -0.003 0.000 0.769 76 E CB 1.829 31.531 29.700 0.003 0.000 1.185 76 E HN -0.189 nan 8.360 nan 0.000 0.415 77 V N 4.653 124.561 119.914 -0.009 0.000 2.376 77 V HA 0.262 4.382 4.120 -0.000 0.000 0.287 77 V C -0.314 175.772 176.094 -0.013 0.000 1.015 77 V CA -0.707 61.583 62.300 -0.018 0.000 0.834 77 V CB 1.429 33.228 31.823 -0.041 0.000 1.001 77 V HN 0.711 nan 8.190 nan 0.000 0.428 78 E N 4.304 124.512 120.200 0.014 0.000 2.115 78 E HA 0.515 4.865 4.350 -0.000 0.000 0.282 78 E C -1.439 175.122 176.600 -0.067 0.000 0.987 78 E CA -0.417 56.000 56.400 0.029 0.000 0.797 78 E CB 1.694 31.484 29.700 0.150 0.000 1.086 78 E HN 0.481 nan 8.360 nan 0.000 0.397 79 V N 5.610 125.467 119.914 -0.094 0.000 2.334 79 V HA 0.219 4.339 4.120 -0.000 0.000 0.281 79 V C -0.416 175.587 176.094 -0.151 0.000 1.016 79 V CA -0.738 61.459 62.300 -0.171 0.000 0.832 79 V CB 1.331 33.070 31.823 -0.140 0.000 0.999 79 V HN 0.654 nan 8.190 nan 0.000 0.439 80 E N 3.849 123.923 120.200 -0.210 0.000 2.134 80 E HA 0.422 4.772 4.350 -0.000 0.000 0.278 80 E C -0.767 175.725 176.600 -0.180 0.000 0.959 80 E CA -0.424 55.898 56.400 -0.130 0.000 0.783 80 E CB 2.352 32.031 29.700 -0.035 0.000 1.095 80 E HN 0.369 nan 8.360 nan 0.000 0.399 81 V N 3.094 122.897 119.914 -0.184 0.000 2.383 81 V HA 0.384 4.504 4.120 -0.000 0.000 0.275 81 V C 0.515 176.401 176.094 -0.348 0.000 1.036 81 V CA -0.269 61.857 62.300 -0.289 0.000 0.889 81 V CB 1.534 33.187 31.823 -0.284 0.000 0.985 81 V HN 0.621 nan 8.190 nan 0.000 0.459 82 T N 3.515 117.815 114.554 -0.422 0.000 2.901 82 T HA 0.647 4.997 4.350 -0.000 0.000 0.293 82 T C -0.552 173.830 174.700 -0.530 0.000 1.084 82 T CA -0.260 61.631 62.100 -0.349 0.000 1.008 82 T CB 1.300 70.144 68.868 -0.041 0.000 1.170 82 T HN 0.312 nan 8.240 nan 0.000 0.509 83 F N 0.944 120.960 119.950 0.110 0.000 2.698 83 F HA 0.456 4.983 4.527 -0.000 0.000 0.304 83 F C 0.725 176.629 175.800 0.173 0.000 1.108 83 F CA -0.524 57.558 58.000 0.137 0.000 1.263 83 F CB 0.660 39.714 39.000 0.090 0.000 1.013 83 F HN 0.435 nan 8.300 nan 0.000 0.532 84 E N 2.934 123.301 120.200 0.279 0.000 2.186 84 E HA 0.264 4.614 4.350 -0.000 0.000 0.255 84 E C -2.404 174.303 176.600 0.178 0.000 0.881 84 E CA -1.965 54.559 56.400 0.206 0.000 0.752 84 E CB 1.820 31.605 29.700 0.143 0.000 1.176 84 E HN -0.047 nan 8.360 nan 0.000 0.421 85 P HA 0.242 nan 4.420 nan 0.000 0.276 85 P C -2.670 174.804 177.300 0.289 0.000 1.252 85 P CA -1.728 61.437 63.100 0.109 0.000 0.802 85 P CB 0.437 32.117 31.700 -0.032 0.000 1.035 86 P HA 0.059 nan 4.420 nan 0.000 0.276 86 P C -0.688 176.826 177.300 0.357 0.000 1.230 86 P CA -0.212 63.085 63.100 0.329 0.000 0.776 86 P CB 0.597 32.426 31.700 0.215 0.000 0.888 87 W N 4.222 125.668 121.300 0.242 0.000 2.202 87 W HA 0.387 5.046 4.660 -0.000 0.000 0.332 87 W C -0.121 176.472 176.519 0.124 0.000 1.263 87 W CA 0.931 58.397 57.345 0.201 0.000 1.223 87 W CB 0.925 30.486 29.460 0.167 0.000 1.128 87 W HN 0.533 nan 8.180 nan 0.000 0.573 88 T N 2.061 116.130 114.554 -0.810 0.000 2.843 88 T HA 0.273 4.623 4.350 -0.000 0.000 0.302 88 T C 0.358 174.091 174.700 -1.612 0.000 1.232 88 T CA -0.867 60.699 62.100 -0.890 0.000 1.009 88 T CB 1.024 69.662 68.868 -0.382 0.000 1.254 88 T HN 0.508 nan 8.240 nan 0.000 0.504 89 L N 0.992 121.607 121.223 -1.013 0.000 2.349 89 L HA 0.031 4.371 4.340 -0.000 0.000 0.220 89 L C 2.995 179.635 176.870 -0.383 0.000 1.130 89 L CA 1.380 55.853 54.840 -0.610 0.000 0.791 89 L CB -0.724 41.206 42.059 -0.215 0.000 0.918 89 L HN 0.956 nan 8.230 nan 0.000 0.444 90 A N 0.021 122.620 122.820 -0.368 0.000 2.125 90 A HA -0.163 4.157 4.320 -0.000 0.000 0.219 90 A C 2.260 179.732 177.584 -0.187 0.000 1.156 90 A CA 1.122 53.029 52.037 -0.216 0.000 0.671 90 A CB -0.408 18.485 19.000 -0.178 0.000 0.794 90 A HN 0.377 nan 8.150 nan 0.000 0.459 91 R N -1.239 119.091 120.500 -0.283 0.000 2.313 91 R HA 0.173 4.513 4.340 -0.000 0.000 0.199 91 R C -0.472 175.855 176.300 0.045 0.000 0.958 91 R CA -0.392 55.649 56.100 -0.098 0.000 1.047 91 R CB -0.210 30.052 30.300 -0.063 0.000 0.955 91 R HN 0.306 nan 8.270 nan 0.000 0.481 92 L N 1.246 122.484 121.223 0.024 0.000 2.483 92 L HA -0.019 4.321 4.340 -0.000 0.000 0.276 92 L C 0.873 177.770 176.870 0.045 0.000 1.213 92 L CA 0.553 55.448 54.840 0.091 0.000 0.843 92 L CB 0.901 43.006 42.059 0.078 0.000 1.107 92 L HN 0.098 nan 8.230 nan 0.000 0.487 93 S N 1.190 116.917 115.700 0.045 0.000 2.645 93 S HA 0.201 4.671 4.470 -0.000 0.000 0.266 93 S C 0.956 175.561 174.600 0.008 0.000 1.258 93 S CA -0.406 57.801 58.200 0.012 0.000 0.990 93 S CB 0.887 64.085 63.200 -0.004 0.000 0.967 93 S HN 0.584 nan 8.310 nan 0.000 0.556 94 E N 0.946 121.143 120.200 -0.005 0.000 2.085 94 E HA -0.159 4.191 4.350 -0.000 0.000 0.194 94 E C 1.942 178.545 176.600 0.005 0.000 0.994 94 E CA 1.754 58.152 56.400 -0.002 0.000 0.801 94 E CB -0.312 29.383 29.700 -0.009 0.000 0.743 94 E HN 0.773 nan 8.360 nan 0.000 0.453 95 K N 0.012 120.414 120.400 0.004 0.000 2.063 95 K HA -0.102 4.218 4.320 -0.000 0.000 0.208 95 K C 0.911 177.526 176.600 0.025 0.000 1.048 95 K CA 0.979 57.273 56.287 0.012 0.000 0.928 95 K CB -0.297 32.207 32.500 0.006 0.000 0.713 95 K HN 0.168 nan 8.250 nan 0.000 0.442 96 A N 0.000 122.839 122.820 0.032 0.000 2.254 96 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 96 A CA 0.000 52.067 52.037 0.050 0.000 0.836 96 A CB 0.000 19.040 19.000 0.067 0.000 0.831 96 A HN 0.000 nan 8.150 nan 0.000 0.486