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 2yy3_1_C DATA FIRST_RESID 2 DATA SEQUENCE SDFNLVGVIR VXPTDPDVNL DELEEKLKKV IPEKYGLAKV EREPIAFGLV DATA SEQUENCE ALKFYVLGRD EEGYSFDEVA EKFEEVENVE SAEVETVSRI 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 0.000 174.526 174.600 -0.124 0.000 1.055 2 S CA 0.000 58.164 58.200 -0.060 0.000 1.107 2 S CB 0.000 63.188 63.200 -0.021 0.000 0.593 3 D N -1.974 118.297 120.400 -0.216 0.000 2.854 3 D HA 0.186 4.826 4.640 -0.000 0.000 0.696 3 D C -1.442 174.332 176.300 -0.877 0.000 0.361 3 D CA 0.229 53.925 54.000 -0.507 0.000 1.171 3 D CB 0.319 40.842 40.800 -0.461 0.000 1.222 3 D HN 0.266 nan 8.370 nan 0.000 0.304 4 F N 0.967 120.902 119.950 -0.025 0.000 2.596 4 F HA 0.373 4.900 4.527 -0.000 0.000 0.311 4 F C -0.108 175.678 175.800 -0.023 0.000 1.116 4 F CA -1.051 56.926 58.000 -0.038 0.000 0.957 4 F CB 1.525 40.542 39.000 0.029 0.000 1.250 4 F HN -0.094 nan 8.300 nan 0.000 0.444 5 N N 1.004 119.784 118.700 0.134 0.000 2.241 5 N HA 0.483 5.223 4.740 -0.000 0.000 0.238 5 N C -1.284 174.287 175.510 0.101 0.000 1.244 5 N CA 0.026 53.126 53.050 0.083 0.000 0.880 5 N CB 0.924 39.423 38.487 0.019 0.000 1.179 5 N HN 0.349 nan 8.380 nan 0.000 0.513 6 L N 0.090 121.410 121.223 0.162 0.000 2.513 6 L HA 0.580 4.920 4.340 -0.000 0.000 0.261 6 L C -1.546 175.473 176.870 0.249 0.000 0.945 6 L CA -1.041 53.919 54.840 0.200 0.000 0.848 6 L CB 2.267 44.471 42.059 0.242 0.000 1.334 6 L HN -0.052 nan 8.230 nan 0.000 0.407 7 V N 2.709 122.692 119.914 0.114 0.000 2.540 7 V HA 0.954 5.074 4.120 -0.000 0.000 0.302 7 V C -0.219 175.647 176.094 -0.380 0.000 1.035 7 V CA 0.063 62.332 62.300 -0.053 0.000 0.873 7 V CB 1.803 33.631 31.823 0.007 0.000 0.992 7 V HN 0.836 nan 8.190 nan 0.000 0.428 8 G N 5.081 113.311 108.800 -0.951 0.000 2.557 8 G HA2 0.576 4.536 3.960 -0.000 0.000 0.310 8 G HA3 0.576 4.536 3.960 -0.000 0.000 0.310 8 G C -0.783 173.702 174.900 -0.691 0.000 1.328 8 G CA -0.269 44.129 45.100 -1.170 0.000 0.945 8 G HN 1.373 nan 8.290 nan 0.000 0.494 9 V N 1.427 121.045 119.914 -0.493 0.000 2.383 9 V HA 0.704 4.824 4.120 -0.000 0.000 0.275 9 V C -0.136 175.785 176.094 -0.287 0.000 1.036 9 V CA -0.852 61.148 62.300 -0.500 0.000 0.889 9 V CB 0.668 32.086 31.823 -0.674 0.000 0.985 9 V HN 0.522 nan 8.190 nan 0.000 0.459 10 I N 5.717 126.199 120.570 -0.147 0.000 2.362 10 I HA 0.524 4.694 4.170 -0.000 0.000 0.289 10 I C 0.302 176.492 176.117 0.121 0.000 0.994 10 I CA -0.645 60.662 61.300 0.012 0.000 1.158 10 I CB 1.594 39.648 38.000 0.090 0.000 1.315 10 I HN 0.749 nan 8.210 nan 0.000 0.451 11 R N 6.452 126.992 120.500 0.067 0.000 2.234 11 R HA 0.592 4.932 4.340 -0.000 0.000 0.324 11 R C -1.174 175.198 176.300 0.121 0.000 1.054 11 R CA -0.265 55.882 56.100 0.079 0.000 0.912 11 R CB 1.005 31.320 30.300 0.026 0.000 1.030 11 R HN 0.489 nan 8.270 nan 0.000 0.455 15 T N -0.159 114.399 114.554 0.006 0.000 2.759 15 T HA 0.015 4.364 4.350 -0.000 0.000 0.269 15 T C 0.239 174.943 174.700 0.006 0.000 1.042 15 T CA 2.127 64.230 62.100 0.005 0.000 1.140 15 T CB -0.486 68.383 68.868 0.003 0.000 0.864 15 T HN 0.801 nan 8.240 nan 0.000 0.455 16 D N -2.769 117.637 120.400 0.009 0.000 2.694 16 D HA 0.255 4.895 4.640 -0.000 0.000 0.260 16 D C -2.713 173.598 176.300 0.019 0.000 1.250 16 D CA -1.365 52.643 54.000 0.013 0.000 0.763 16 D CB 0.454 41.259 40.800 0.008 0.000 1.311 16 D HN -0.299 nan 8.370 nan 0.000 0.420 17 P HA -0.065 nan 4.420 nan 0.000 0.217 17 P C -0.367 176.947 177.300 0.023 0.000 1.148 17 P CA 1.361 64.482 63.100 0.035 0.000 0.834 17 P CB -0.075 31.659 31.700 0.056 0.000 0.783 18 D N -0.342 120.070 120.400 0.019 0.000 2.518 18 D HA 0.187 4.827 4.640 -0.000 0.000 0.230 18 D C -0.761 175.544 176.300 0.009 0.000 1.138 18 D CA -0.345 53.662 54.000 0.013 0.000 0.964 18 D CB 0.648 41.456 40.800 0.013 0.000 1.011 18 D HN -0.078 nan 8.370 nan 0.000 0.517 19 V N 2.246 122.164 119.914 0.007 0.000 2.559 19 V HA 0.081 4.201 4.120 -0.000 0.000 0.289 19 V C 0.126 176.221 176.094 0.002 0.000 1.036 19 V CA -1.072 61.230 62.300 0.004 0.000 0.887 19 V CB 1.540 33.365 31.823 0.003 0.000 1.022 19 V HN 0.516 nan 8.190 nan 0.000 0.442 20 N N 4.442 123.143 118.700 0.001 0.000 2.394 20 N HA 0.010 4.750 4.740 -0.000 0.000 0.277 20 N C 1.122 176.630 175.510 -0.002 0.000 1.346 20 N CA 0.338 53.387 53.050 -0.001 0.000 0.910 20 N CB 0.951 39.437 38.487 -0.000 0.000 1.201 20 N HN 0.835 nan 8.380 nan 0.000 0.488 21 L N 1.393 122.613 121.223 -0.005 0.000 2.249 21 L HA 0.144 4.484 4.340 -0.000 0.000 0.207 21 L C 1.305 178.170 176.870 -0.009 0.000 1.090 21 L CA 0.413 55.248 54.840 -0.008 0.000 0.802 21 L CB -0.191 41.859 42.059 -0.013 0.000 0.947 21 L HN 0.206 nan 8.230 nan 0.000 0.453 22 D N 1.735 122.128 120.400 -0.011 0.000 2.203 22 D HA -0.252 4.388 4.640 -0.000 0.000 0.199 22 D C 1.977 178.277 176.300 -0.000 0.000 0.997 22 D CA 2.197 56.191 54.000 -0.011 0.000 0.863 22 D CB 0.107 40.902 40.800 -0.010 0.000 0.928 22 D HN 0.815 nan 8.370 nan 0.000 0.458 23 E N 0.085 120.286 120.200 0.002 0.000 2.400 23 E HA -0.040 4.310 4.350 -0.000 0.000 0.195 23 E C 2.096 178.700 176.600 0.008 0.000 1.012 23 E CA -0.079 56.325 56.400 0.007 0.000 0.875 23 E CB -0.214 29.488 29.700 0.004 0.000 0.859 23 E HN 0.095 nan 8.360 nan 0.000 0.498 24 L N 1.595 122.821 121.223 0.005 0.000 2.217 24 L HA -0.001 4.339 4.340 -0.000 0.000 0.211 24 L C 2.172 179.053 176.870 0.018 0.000 1.107 24 L CA 1.746 56.586 54.840 -0.001 0.000 0.783 24 L CB -0.208 41.848 42.059 -0.004 0.000 0.919 24 L HN 0.233 nan 8.230 nan 0.000 0.442 25 E N -0.579 119.648 120.200 0.045 0.000 2.016 25 E HA -0.245 4.105 4.350 -0.000 0.000 0.190 25 E C 1.940 178.605 176.600 0.108 0.000 0.985 25 E CA 1.009 57.478 56.400 0.115 0.000 0.802 25 E CB -0.022 29.697 29.700 0.031 0.000 0.762 25 E HN 0.367 nan 8.360 nan 0.000 0.448 26 E N 0.864 121.100 120.200 0.060 0.000 2.187 26 E HA -0.195 4.155 4.350 -0.000 0.000 0.199 26 E C 1.821 178.447 176.600 0.043 0.000 1.004 26 E CA 1.268 57.700 56.400 0.053 0.000 0.813 26 E CB -0.020 29.700 29.700 0.034 0.000 0.736 26 E HN 0.231 nan 8.360 nan 0.000 0.468 27 K N -0.518 119.895 120.400 0.021 0.000 2.167 27 K HA 0.021 4.341 4.320 -0.000 0.000 0.203 27 K C 2.164 178.754 176.600 -0.016 0.000 1.052 27 K CA 0.644 56.934 56.287 0.005 0.000 0.956 27 K CB -0.015 32.481 32.500 -0.007 0.000 0.735 27 K HN 0.139 nan 8.250 nan 0.000 0.451 28 L N 1.064 122.243 121.223 -0.073 0.000 2.072 28 L HA -0.121 4.219 4.340 -0.000 0.000 0.205 28 L C 2.141 178.973 176.870 -0.063 0.000 1.079 28 L CA 1.144 55.839 54.840 -0.241 0.000 0.752 28 L CB -0.272 41.326 42.059 -0.768 0.000 0.906 28 L HN 0.075 nan 8.230 nan 0.000 0.436 29 K N 0.028 120.464 120.400 0.059 0.000 2.152 29 K HA -0.162 4.158 4.320 -0.000 0.000 0.206 29 K C 1.747 178.415 176.600 0.114 0.000 1.048 29 K CA 0.946 57.324 56.287 0.151 0.000 0.933 29 K CB -0.046 32.563 32.500 0.180 0.000 0.721 29 K HN 0.093 nan 8.250 nan 0.000 0.447 30 K N 0.724 121.172 120.400 0.081 0.000 2.487 30 K HA 0.021 4.341 4.320 -0.000 0.000 0.192 30 K C 1.549 178.192 176.600 0.071 0.000 1.027 30 K CA 0.425 56.754 56.287 0.070 0.000 1.054 30 K CB 0.454 32.984 32.500 0.051 0.000 0.824 30 K HN -0.003 nan 8.250 nan 0.000 0.510 31 V N 0.687 120.656 119.914 0.092 0.000 3.263 31 V HA 0.102 4.222 4.120 -0.000 0.000 0.248 31 V C 1.041 177.180 176.094 0.076 0.000 1.145 31 V CA -0.001 62.357 62.300 0.096 0.000 1.107 31 V CB 0.124 32.038 31.823 0.153 0.000 0.797 31 V HN 0.121 nan 8.190 nan 0.000 0.467 32 I N 2.787 123.418 120.570 0.101 0.000 2.742 32 I HA 0.041 4.211 4.170 -0.000 0.000 0.287 32 I C -1.925 174.255 176.117 0.106 0.000 1.186 32 I CA -1.082 60.242 61.300 0.039 0.000 1.417 32 I CB 0.062 38.119 38.000 0.095 0.000 1.377 32 I HN 0.134 nan 8.210 nan 0.000 0.556 33 P HA -0.039 nan 4.420 nan 0.000 0.269 33 P C 0.595 178.039 177.300 0.239 0.000 1.217 33 P CA -0.085 63.146 63.100 0.219 0.000 0.783 33 P CB 0.634 32.532 31.700 0.330 0.000 0.898 34 E N 1.641 121.917 120.200 0.127 0.000 2.118 34 E HA -0.251 4.099 4.350 -0.000 0.000 0.195 34 E C 1.281 177.945 176.600 0.106 0.000 0.992 34 E CA 1.589 58.053 56.400 0.106 0.000 0.804 34 E CB -0.132 29.603 29.700 0.058 0.000 0.741 34 E HN 0.355 nan 8.360 nan 0.000 0.458 35 K N -0.608 119.785 120.400 -0.012 0.000 2.211 35 K HA -0.150 4.170 4.320 -0.000 0.000 0.204 35 K C 0.128 176.781 176.600 0.088 0.000 1.047 35 K CA 0.785 57.015 56.287 -0.095 0.000 0.935 35 K CB -0.326 31.842 32.500 -0.552 0.000 0.728 35 K HN 0.146 nan 8.250 nan 0.000 0.452 36 Y N 0.989 121.428 120.300 0.232 0.000 2.301 36 Y HA 0.370 4.920 4.550 -0.000 0.000 0.328 36 Y C 1.126 177.059 175.900 0.054 0.000 1.242 36 Y CA -0.627 57.586 58.100 0.188 0.000 1.323 36 Y CB 1.068 39.593 38.460 0.109 0.000 1.266 36 Y HN -0.028 nan 8.280 nan 0.000 0.527 37 G N 1.182 109.871 108.800 -0.185 0.000 2.473 37 G HA2 0.571 4.531 3.960 -0.000 0.000 0.321 37 G HA3 0.571 4.531 3.960 -0.000 0.000 0.321 37 G C -2.168 172.659 174.900 -0.122 0.000 1.200 37 G CA -0.687 44.229 45.100 -0.308 0.000 0.963 37 G HN 0.457 nan 8.290 nan 0.000 0.483 38 L N 1.577 122.801 121.223 0.001 0.000 2.372 38 L HA 0.679 5.019 4.340 -0.000 0.000 0.273 38 L C 1.019 177.929 176.870 0.068 0.000 0.989 38 L CA -0.516 54.375 54.840 0.084 0.000 0.841 38 L CB 1.146 43.307 42.059 0.169 0.000 1.225 38 L HN 0.660 nan 8.230 nan 0.000 0.414 39 A N 5.481 128.341 122.820 0.068 0.000 1.825 39 A HA 0.116 4.436 4.320 -0.000 0.000 0.214 39 A C 0.522 178.113 177.584 0.013 0.000 1.206 39 A CA 1.539 53.600 52.037 0.040 0.000 0.609 39 A CB -0.091 18.935 19.000 0.043 0.000 0.851 39 A HN 0.715 nan 8.150 nan 0.000 0.445 40 K N -2.508 117.902 120.400 0.017 0.000 2.555 40 K HA 0.638 4.958 4.320 -0.000 0.000 0.279 40 K C -1.934 174.675 176.600 0.015 0.000 0.986 40 K CA -0.832 55.419 56.287 -0.061 0.000 0.880 40 K CB 1.871 34.230 32.500 -0.235 0.000 1.474 40 K HN -0.031 nan 8.250 nan 0.000 0.433 41 V N 1.650 121.509 119.914 -0.091 0.000 2.380 41 V HA 0.284 4.404 4.120 -0.000 0.000 0.286 41 V C -0.758 175.234 176.094 -0.170 0.000 1.015 41 V CA -0.649 61.521 62.300 -0.217 0.000 0.834 41 V CB 1.015 32.538 31.823 -0.499 0.000 1.009 41 V HN 0.749 nan 8.190 nan 0.000 0.428 42 E N 3.697 123.868 120.200 -0.049 0.000 2.250 42 E HA 0.594 4.944 4.350 -0.000 0.000 0.269 42 E C -0.485 176.080 176.600 -0.059 0.000 1.018 42 E CA -0.861 55.515 56.400 -0.039 0.000 0.873 42 E CB 1.887 31.614 29.700 0.044 0.000 1.134 42 E HN 0.495 nan 8.360 nan 0.000 0.403 43 R N 1.578 122.047 120.500 -0.053 0.000 2.393 43 R HA 0.236 4.576 4.340 -0.000 0.000 0.310 43 R C -0.500 175.787 176.300 -0.020 0.000 0.968 43 R CA -0.443 55.629 56.100 -0.047 0.000 0.867 43 R CB 1.455 31.723 30.300 -0.053 0.000 1.124 43 R HN 0.508 nan 8.270 nan 0.000 0.450 44 E N 4.680 124.873 120.200 -0.012 0.000 2.207 44 E HA 0.296 4.646 4.350 -0.000 0.000 0.250 44 E C -2.520 174.080 176.600 0.000 0.000 0.890 44 E CA -2.181 54.218 56.400 -0.001 0.000 0.749 44 E CB 1.631 31.336 29.700 0.009 0.000 1.193 44 E HN 0.190 nan 8.360 nan 0.000 0.423 45 P HA 0.043 nan 4.420 nan 0.000 0.271 45 P C 0.215 177.520 177.300 0.008 0.000 1.233 45 P CA -0.131 62.969 63.100 -0.000 0.000 0.764 45 P CB 0.669 32.363 31.700 -0.010 0.000 0.825 46 I N 2.517 123.100 120.570 0.021 0.000 2.956 46 I HA 0.322 4.492 4.170 -0.000 0.000 0.233 46 I C 0.940 177.084 176.117 0.046 0.000 1.054 46 I CA 0.744 62.064 61.300 0.033 0.000 1.456 46 I CB -1.258 36.767 38.000 0.043 0.000 1.297 46 I HN 0.271 nan 8.210 nan 0.000 0.448 47 A N -1.417 121.451 122.820 0.080 0.000 2.599 47 A HA 0.545 4.865 4.320 -0.000 0.000 0.294 47 A C -0.821 176.898 177.584 0.226 0.000 1.055 47 A CA -0.536 51.573 52.037 0.120 0.000 0.683 47 A CB 0.214 19.342 19.000 0.214 0.000 1.278 47 A HN 0.270 nan 8.150 nan 0.000 0.412 48 F N 0.400 120.348 119.950 -0.003 0.000 3.067 48 F HA -0.151 4.376 4.527 -0.000 0.000 0.279 48 F C 1.721 177.519 175.800 -0.003 0.000 0.945 48 F CA 2.038 60.037 58.000 -0.003 0.000 0.948 48 F CB -1.111 37.888 39.000 -0.002 0.000 0.898 48 F HN 2.359 nan 8.300 nan 0.000 0.746 49 G N -0.643 108.191 108.800 0.057 0.000 2.184 49 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.264 49 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.264 49 G C 0.034 174.964 174.900 0.050 0.000 0.975 49 G CA 0.053 45.178 45.100 0.043 0.000 0.642 49 G HN 0.725 nan 8.290 nan 0.000 0.536 50 L N 1.789 123.055 121.223 0.072 0.000 2.295 50 L HA 0.723 5.063 4.340 -0.000 0.000 0.288 50 L C 0.505 177.396 176.870 0.035 0.000 1.079 50 L CA -0.553 54.319 54.840 0.054 0.000 0.830 50 L CB 1.246 43.344 42.059 0.066 0.000 1.200 50 L HN 0.216 nan 8.230 nan 0.000 0.438 51 V N 5.882 125.808 119.914 0.019 0.000 2.532 51 V HA 0.847 4.967 4.120 -0.000 0.000 0.295 51 V C 0.306 176.404 176.094 0.007 0.000 1.041 51 V CA -0.132 62.173 62.300 0.008 0.000 0.926 51 V CB 1.547 33.368 31.823 -0.004 0.000 0.992 51 V HN 0.968 nan 8.190 nan 0.000 0.457 52 A N 6.554 129.377 122.820 0.006 0.000 2.303 52 A HA 0.781 5.101 4.320 -0.000 0.000 0.317 52 A C -0.751 176.828 177.584 -0.008 0.000 1.149 52 A CA -0.677 51.366 52.037 0.010 0.000 0.822 52 A CB 0.766 19.776 19.000 0.017 0.000 1.131 52 A HN 0.865 nan 8.150 nan 0.000 0.493 53 L N 1.656 122.880 121.223 0.000 0.000 2.307 53 L HA 0.414 4.754 4.340 -0.000 0.000 0.284 53 L C -0.001 176.858 176.870 -0.019 0.000 1.023 53 L CA -0.261 54.540 54.840 -0.066 0.000 0.810 53 L CB 1.635 43.669 42.059 -0.041 0.000 1.231 53 L HN 0.682 nan 8.230 nan 0.000 0.423 54 K N 4.375 124.713 120.400 -0.103 0.000 2.464 54 K HA 0.419 4.739 4.320 -0.000 0.000 0.252 54 K C -1.247 175.321 176.600 -0.054 0.000 1.000 54 K CA -0.379 55.895 56.287 -0.022 0.000 0.951 54 K CB 1.207 33.716 32.500 0.015 0.000 1.183 54 K HN 0.262 nan 8.250 nan 0.000 0.445 55 F N 2.014 121.973 119.950 0.016 0.000 2.410 55 F HA 0.207 4.734 4.527 -0.000 0.000 0.348 55 F C 0.194 175.963 175.800 -0.052 0.000 1.106 55 F CA -0.615 57.441 58.000 0.093 0.000 1.163 55 F CB 0.595 39.708 39.000 0.188 0.000 1.129 55 F HN 0.390 nan 8.300 nan 0.000 0.516 56 Y N 3.116 123.476 120.300 0.101 0.000 2.802 56 Y HA 0.346 4.896 4.550 -0.000 0.000 0.330 56 Y C -0.012 175.886 175.900 -0.004 0.000 1.193 56 Y CA -0.855 57.245 58.100 -0.000 0.000 1.427 56 Y CB -0.056 38.387 38.460 -0.029 0.000 1.357 56 Y HN 0.196 nan 8.280 nan 0.000 0.501 57 V N 4.642 124.559 119.914 0.006 0.000 2.715 57 V HA 0.137 4.257 4.120 -0.000 0.000 0.299 57 V C 0.247 176.350 176.094 0.015 0.000 1.054 57 V CA -0.535 61.783 62.300 0.030 0.000 1.077 57 V CB 0.909 32.739 31.823 0.012 0.000 0.972 57 V HN 0.451 nan 8.190 nan 0.000 0.484 58 L N 4.082 125.343 121.223 0.063 0.000 2.329 58 L HA 0.918 5.258 4.340 -0.000 0.000 0.279 58 L C 0.562 177.483 176.870 0.085 0.000 1.014 58 L CA 0.027 54.836 54.840 -0.051 0.000 0.814 58 L CB 1.733 43.475 42.059 -0.528 0.000 1.257 58 L HN 0.851 nan 8.230 nan 0.000 0.424 59 G N 2.100 111.118 108.800 0.363 0.000 2.731 59 G HA2 0.656 4.616 3.960 -0.000 0.000 0.309 59 G HA3 0.656 4.616 3.960 -0.000 0.000 0.309 59 G C -1.519 173.352 174.900 -0.047 0.000 1.273 59 G CA -0.739 44.511 45.100 0.249 0.000 0.798 59 G HN 0.437 nan 8.290 nan 0.000 0.509 60 R N -0.719 119.302 120.500 -0.798 0.000 2.854 60 R HA 0.425 4.765 4.340 -0.000 0.000 0.271 60 R C -1.446 174.638 176.300 -0.360 0.000 0.994 60 R CA -0.799 54.942 56.100 -0.598 0.000 0.945 60 R CB 2.234 32.037 30.300 -0.828 0.000 1.194 60 R HN 0.438 nan 8.270 nan 0.000 0.476 61 D N 2.389 122.700 120.400 -0.148 0.000 2.713 61 D HA 0.042 4.681 4.640 -0.000 0.000 0.229 61 D C -0.847 175.438 176.300 -0.024 0.000 1.136 61 D CA 0.042 54.016 54.000 -0.044 0.000 1.010 61 D CB 0.014 40.813 40.800 -0.002 0.000 1.084 61 D HN 0.465 nan 8.370 nan 0.000 0.495 62 E N -0.199 120.006 120.200 0.008 0.000 2.412 62 E HA 0.246 4.596 4.350 -0.000 0.000 0.279 62 E C -0.671 176.003 176.600 0.123 0.000 0.984 62 E CA -1.093 55.344 56.400 0.062 0.000 0.788 62 E CB 0.869 30.606 29.700 0.062 0.000 1.277 62 E HN -0.096 nan 8.360 nan 0.000 0.455 63 E N 0.526 120.767 120.200 0.069 0.000 2.502 63 E HA 0.079 4.429 4.350 -0.000 0.000 0.261 63 E C 0.611 177.230 176.600 0.031 0.000 0.974 63 E CA 2.061 58.485 56.400 0.040 0.000 0.936 63 E CB 0.688 30.395 29.700 0.013 0.000 0.926 63 E HN 0.883 nan 8.360 nan 0.000 0.459 64 G N 3.932 112.711 108.800 -0.036 0.000 2.278 64 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.210 64 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.210 64 G C -0.422 174.254 174.900 -0.373 0.000 1.000 64 G CA 0.061 45.049 45.100 -0.187 0.000 0.635 64 G HN 0.476 nan 8.290 nan 0.000 0.495 65 Y N 1.355 121.578 120.300 -0.128 0.000 2.334 65 Y HA 0.708 5.258 4.550 -0.000 0.000 0.336 65 Y C 0.354 176.161 175.900 -0.156 0.000 0.960 65 Y CA -0.294 57.703 58.100 -0.172 0.000 1.164 65 Y CB 2.238 40.545 38.460 -0.255 0.000 1.155 65 Y HN 0.153 nan 8.280 nan 0.000 0.478 66 S N 4.281 119.995 115.700 0.022 0.000 2.776 66 S HA 0.371 4.841 4.470 -0.000 0.000 0.284 66 S C 0.173 174.692 174.600 -0.135 0.000 1.160 66 S CA -0.620 57.537 58.200 -0.072 0.000 1.051 66 S CB 0.039 63.223 63.200 -0.026 0.000 1.037 66 S HN 0.655 nan 8.310 nan 0.000 0.485 67 F N 1.962 121.919 119.950 0.013 0.000 2.234 67 F HA -0.031 4.496 4.527 0.000 0.000 0.299 67 F C 2.132 177.824 175.800 -0.180 0.000 1.087 67 F CA 0.512 58.433 58.000 -0.133 0.000 1.340 67 F CB 0.149 39.106 39.000 -0.072 0.000 1.031 67 F HN 0.492 nan 8.300 nan 0.000 0.500 68 D N 0.326 120.761 120.400 0.059 0.000 2.178 68 D HA -0.200 4.440 4.640 -0.000 0.000 0.201 68 D C 2.041 178.297 176.300 -0.074 0.000 0.980 68 D CA 1.078 55.073 54.000 -0.008 0.000 0.842 68 D CB -0.277 40.527 40.800 0.007 0.000 0.948 68 D HN 0.430 nan 8.370 nan 0.000 0.472 69 E N 0.596 120.741 120.200 -0.091 0.000 2.106 69 E HA -0.135 4.215 4.350 -0.000 0.000 0.192 69 E C 2.180 178.646 176.600 -0.223 0.000 0.984 69 E CA 0.935 57.263 56.400 -0.121 0.000 0.806 69 E CB 0.223 29.874 29.700 -0.082 0.000 0.750 69 E HN 0.179 nan 8.360 nan 0.000 0.458 70 V N -1.300 118.395 119.914 -0.366 0.000 2.719 70 V HA 0.060 4.180 4.120 -0.000 0.000 0.252 70 V C 2.163 177.800 176.094 -0.762 0.000 1.065 70 V CA 1.353 63.290 62.300 -0.605 0.000 1.086 70 V CB -0.271 31.043 31.823 -0.849 0.000 0.700 70 V HN 0.304 nan 8.190 nan 0.000 0.467 71 A N 0.601 123.124 122.820 -0.495 0.000 1.877 71 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 71 A C 2.114 179.605 177.584 -0.154 0.000 1.186 71 A CA 1.878 53.721 52.037 -0.323 0.000 0.620 71 A CB -0.691 18.230 19.000 -0.131 0.000 0.822 71 A HN 0.650 nan 8.150 nan 0.000 0.443 72 E N -0.464 119.658 120.200 -0.131 0.000 2.265 72 E HA -0.128 4.222 4.350 -0.000 0.000 0.196 72 E C 1.729 178.297 176.600 -0.054 0.000 0.996 72 E CA 0.768 57.129 56.400 -0.064 0.000 0.832 72 E CB -0.002 29.664 29.700 -0.057 0.000 0.756 72 E HN 0.439 nan 8.360 nan 0.000 0.491 73 K N -0.235 120.097 120.400 -0.113 0.000 2.314 73 K HA -0.004 4.316 4.320 -0.000 0.000 0.198 73 K C 1.585 178.234 176.600 0.082 0.000 1.045 73 K CA 0.324 56.578 56.287 -0.055 0.000 0.988 73 K CB 0.150 32.579 32.500 -0.118 0.000 0.783 73 K HN 0.096 nan 8.250 nan 0.000 0.484 74 F N 2.139 122.018 119.950 -0.118 0.000 2.206 74 F HA -0.038 4.489 4.527 0.000 0.000 0.298 74 F C 1.625 177.377 175.800 -0.081 0.000 1.090 74 F CA 0.885 58.804 58.000 -0.135 0.000 1.323 74 F CB -0.495 38.398 39.000 -0.179 0.000 1.028 74 F HN 0.043 nan 8.300 nan 0.000 0.492 75 E N 0.077 120.361 120.200 0.141 0.000 2.505 75 E HA -0.118 4.232 4.350 -0.000 0.000 0.197 75 E C 1.191 177.816 176.600 0.042 0.000 1.111 75 E CA 0.250 56.691 56.400 0.068 0.000 0.887 75 E CB -0.236 29.491 29.700 0.044 0.000 0.913 75 E HN 0.578 nan 8.360 nan 0.000 0.517 76 E N -0.068 120.160 120.200 0.047 0.000 2.413 76 E HA 0.054 4.404 4.350 -0.000 0.000 0.203 76 E C 0.204 176.817 176.600 0.022 0.000 0.957 76 E CA -0.062 56.355 56.400 0.027 0.000 0.950 76 E CB 0.921 30.635 29.700 0.024 0.000 0.957 76 E HN -0.035 nan 8.360 nan 0.000 0.497 77 V N 2.807 122.735 119.914 0.024 0.000 2.572 77 V HA 0.002 4.122 4.120 -0.000 0.000 0.291 77 V C 0.412 176.504 176.094 -0.003 0.000 1.039 77 V CA -0.025 62.276 62.300 0.003 0.000 1.055 77 V CB 0.961 32.768 31.823 -0.026 0.000 0.969 77 V HN 0.106 nan 8.190 nan 0.000 0.482 78 E N 3.807 124.006 120.200 -0.003 0.000 2.398 78 E HA 0.140 4.490 4.350 -0.000 0.000 0.263 78 E C 0.633 177.229 176.600 -0.007 0.000 1.046 78 E CA 0.733 57.132 56.400 -0.002 0.000 0.908 78 E CB -0.008 29.691 29.700 -0.000 0.000 0.963 78 E HN 0.691 nan 8.360 nan 0.000 0.431 79 N N 0.275 118.973 118.700 -0.004 0.000 2.999 79 N HA -0.140 4.600 4.740 -0.000 0.000 0.242 79 N C -1.316 174.190 175.510 -0.007 0.000 1.016 79 N CA 0.236 53.283 53.050 -0.005 0.000 0.894 79 N CB -0.755 37.729 38.487 -0.006 0.000 1.113 79 N HN 0.098 nan 8.380 nan 0.000 0.555 80 V N 1.053 120.964 119.914 -0.006 0.000 2.378 80 V HA 0.171 4.291 4.120 -0.000 0.000 0.288 80 V C 1.021 177.120 176.094 0.008 0.000 1.016 80 V CA -0.209 62.089 62.300 -0.003 0.000 0.840 80 V CB 1.766 33.583 31.823 -0.009 0.000 0.994 80 V HN 0.118 nan 8.190 nan 0.000 0.431 81 E N 4.007 124.214 120.200 0.011 0.000 2.046 81 E HA -0.009 4.341 4.350 -0.000 0.000 0.190 81 E C 0.824 177.435 176.600 0.019 0.000 0.982 81 E CA 1.368 57.775 56.400 0.012 0.000 0.800 81 E CB 0.318 30.025 29.700 0.011 0.000 0.756 81 E HN 0.853 nan 8.360 nan 0.000 0.449 82 S N -2.203 113.513 115.700 0.027 0.000 2.611 82 S HA 0.785 5.255 4.470 -0.000 0.000 0.268 82 S C -1.401 173.234 174.600 0.058 0.000 1.156 82 S CA -0.559 57.663 58.200 0.036 0.000 0.817 82 S CB 1.227 64.443 63.200 0.027 0.000 1.122 82 S HN 0.422 nan 8.310 nan 0.000 0.466 83 A N 1.078 123.941 122.820 0.071 0.000 2.442 83 A HA 0.766 5.085 4.320 -0.000 0.000 0.284 83 A C -1.129 176.494 177.584 0.066 0.000 1.058 83 A CA -0.578 51.526 52.037 0.110 0.000 0.738 83 A CB 1.236 20.363 19.000 0.212 0.000 1.242 83 A HN 0.653 nan 8.150 nan 0.000 0.421 84 E N 1.405 121.637 120.200 0.052 0.000 2.238 84 E HA 0.440 4.790 4.350 -0.000 0.000 0.267 84 E C -0.880 175.722 176.600 0.004 0.000 0.887 84 E CA -0.802 55.611 56.400 0.021 0.000 0.769 84 E CB 2.372 32.081 29.700 0.014 0.000 1.187 84 E HN 0.326 nan 8.360 nan 0.000 0.416 85 V N 3.641 123.548 119.914 -0.012 0.000 2.408 85 V HA 0.018 4.138 4.120 -0.000 0.000 0.267 85 V C 1.246 177.314 176.094 -0.043 0.000 1.047 85 V CA 0.053 62.329 62.300 -0.039 0.000 0.937 85 V CB 0.748 32.563 31.823 -0.013 0.000 0.999 85 V HN 0.558 nan 8.190 nan 0.000 0.472 86 E N 2.452 122.609 120.200 -0.072 0.000 2.140 86 E HA 0.101 4.451 4.350 -0.000 0.000 0.191 86 E C 0.461 177.021 176.600 -0.068 0.000 0.973 86 E CA 0.737 57.100 56.400 -0.061 0.000 0.829 86 E CB 0.529 30.188 29.700 -0.069 0.000 0.781 86 E HN 0.679 nan 8.360 nan 0.000 0.466 87 T N 0.275 114.762 114.554 -0.112 0.000 2.923 87 T HA 0.462 4.812 4.350 -0.000 0.000 0.311 87 T C -1.077 173.534 174.700 -0.149 0.000 1.183 87 T CA -0.528 61.511 62.100 -0.100 0.000 1.020 87 T CB 2.684 71.498 68.868 -0.091 0.000 1.165 87 T HN -0.262 nan 8.240 nan 0.000 0.482 88 V N 2.240 122.106 119.914 -0.080 0.000 2.569 88 V HA 0.735 4.854 4.120 -0.000 0.000 0.301 88 V C -0.656 175.437 176.094 -0.002 0.000 1.044 88 V CA -0.585 61.678 62.300 -0.062 0.000 0.874 88 V CB 1.954 33.827 31.823 0.082 0.000 1.002 88 V HN 0.978 nan 8.190 nan 0.000 0.424 89 S N 3.812 119.512 115.700 -0.000 0.000 2.549 89 S HA 0.597 5.067 4.470 -0.000 0.000 0.280 89 S C -0.588 174.046 174.600 0.057 0.000 1.109 89 S CA -1.040 57.177 58.200 0.030 0.000 0.905 89 S CB 2.058 65.269 63.200 0.018 0.000 1.081 89 S HN 0.711 nan 8.310 nan 0.000 0.477 90 R N 1.923 122.456 120.500 0.056 0.000 2.491 90 R HA 0.547 4.887 4.340 -0.000 0.000 0.283 90 R C 0.091 176.426 176.300 0.058 0.000 1.072 90 R CA -0.079 56.057 56.100 0.061 0.000 1.048 90 R CB -0.191 30.137 30.300 0.047 0.000 0.983 90 R HN 0.705 nan 8.270 nan 0.000 0.450 91 I N 0.000 120.612 120.570 0.070 0.000 2.984 91 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 91 I CA 0.000 61.341 61.300 0.069 0.000 1.566 91 I CB 0.000 38.052 38.000 0.087 0.000 1.214 91 I HN 0.000 nan 8.210 nan 0.000 0.494