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 2z4l_1_S DATA FIRST_RESID 1 DATA SEQUENCE METIAKHRHA RSSAQKVRLV ADLIRGKKVS QALDILTYTN KKAAVLVKKV DATA SEQUENCE LESAIANAEH NDGADIDDLK VTKIFVDEGP SMKRIMPRAK GRADRILKRT DATA SEQUENCE SHITVVVSDR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.011 0.000 1.140 1 M CA 0.000 55.304 55.300 0.006 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 E N 0.798 121.005 120.200 0.012 0.000 2.028 2 E HA -0.023 4.327 4.350 -0.000 0.000 0.190 2 E C 0.363 176.977 176.600 0.024 0.000 0.984 2 E CA 1.540 57.952 56.400 0.019 0.000 0.800 2 E CB -0.030 29.682 29.700 0.019 0.000 0.758 2 E HN 0.891 nan 8.360 nan 0.000 0.448 3 T N 1.371 115.937 114.554 0.020 0.000 1.855 3 T HA -0.171 4.179 4.350 -0.000 0.000 0.593 3 T C -0.029 174.688 174.700 0.030 0.000 0.914 3 T CA 0.395 62.508 62.100 0.021 0.000 3.154 3 T CB -1.559 67.320 68.868 0.018 0.000 1.819 3 T HN 0.191 nan 8.240 nan 0.000 0.373 4 I N 1.908 122.497 120.570 0.032 0.000 3.100 4 I HA 1.050 5.220 4.170 -0.000 0.000 0.312 4 I C -0.067 176.066 176.117 0.028 0.000 1.063 4 I CA -0.877 60.446 61.300 0.039 0.000 1.031 4 I CB 2.152 40.185 38.000 0.054 0.000 1.243 4 I HN 0.887 nan 8.210 nan 0.000 0.483 5 A N 1.596 124.429 122.820 0.023 0.000 2.583 5 A HA 0.725 5.045 4.320 -0.000 0.000 0.298 5 A C -1.141 176.443 177.584 -0.000 0.000 1.055 5 A CA -0.887 51.156 52.037 0.011 0.000 0.714 5 A CB 1.107 20.116 19.000 0.015 0.000 1.277 5 A HN 0.892 nan 8.150 nan 0.000 0.406 6 K N 0.743 121.139 120.400 -0.006 0.000 2.318 6 K HA 0.779 5.099 4.320 -0.000 0.000 0.265 6 K C -1.333 175.301 176.600 0.058 0.000 1.055 6 K CA -0.975 55.308 56.287 -0.007 0.000 0.896 6 K CB 1.605 34.063 32.500 -0.069 0.000 1.479 6 K HN 0.673 nan 8.250 nan 0.000 0.449 7 H N 1.039 120.084 119.070 -0.043 0.000 2.970 7 H HA 0.363 4.919 4.556 -0.000 0.000 0.315 7 H C -1.159 174.189 175.328 0.033 0.000 0.992 7 H CA -0.739 55.306 56.048 -0.004 0.000 1.363 7 H CB 0.809 30.568 29.762 -0.005 0.000 1.532 7 H HN 0.574 nan 8.280 nan 0.000 0.514 8 R N 2.540 123.296 120.500 0.427 0.000 2.543 8 R HA 0.252 4.592 4.340 -0.000 0.000 0.268 8 R C -0.048 176.453 176.300 0.334 0.000 1.067 8 R CA -0.840 55.490 56.100 0.383 0.000 1.142 8 R CB 0.674 31.035 30.300 0.101 0.000 1.110 8 R HN 0.717 nan 8.270 nan 0.000 0.549 9 H N -1.480 117.694 119.070 0.174 0.000 2.677 9 H HA -0.169 4.387 4.556 -0.000 0.000 0.321 9 H C -0.512 174.792 175.328 -0.039 0.000 1.171 9 H CA 0.400 56.446 56.048 -0.003 0.000 1.139 9 H CB -1.524 28.292 29.762 0.090 0.000 1.515 9 H HN 0.766 nan 8.280 nan 0.000 0.423 10 A N 1.809 124.534 122.820 -0.158 0.000 2.524 10 A HA 0.172 4.492 4.320 -0.000 0.000 0.250 10 A C 1.350 178.858 177.584 -0.127 0.000 1.078 10 A CA -0.291 51.566 52.037 -0.300 0.000 0.761 10 A CB 0.361 19.128 19.000 -0.389 0.000 1.012 10 A HN 0.335 nan 8.150 nan 0.000 0.500 11 R N 2.660 123.120 120.500 -0.066 0.000 2.823 11 R HA 0.052 4.392 4.340 -0.000 0.000 0.250 11 R C 0.998 177.272 176.300 -0.043 0.000 1.332 11 R CA 0.778 56.863 56.100 -0.025 0.000 1.259 11 R CB -0.769 29.538 30.300 0.013 0.000 1.225 11 R HN 0.751 nan 8.270 nan 0.000 0.545 12 S N -0.722 114.934 115.700 -0.073 0.000 2.783 12 S HA 0.117 4.587 4.470 -0.000 0.000 0.205 12 S C 1.108 175.674 174.600 -0.056 0.000 0.910 12 S CA 0.984 59.146 58.200 -0.063 0.000 0.861 12 S CB 0.330 63.482 63.200 -0.079 0.000 0.830 12 S HN 0.467 nan 8.310 nan 0.000 0.630 13 S N -0.354 115.303 115.700 -0.072 0.000 7.170 13 S HA 0.616 5.086 4.470 -0.000 0.000 0.067 13 S C 0.537 175.093 174.600 -0.074 0.000 1.517 13 S CA 0.702 58.865 58.200 -0.061 0.000 0.948 13 S CB -0.020 63.155 63.200 -0.042 0.000 1.118 13 S HN 1.573 nan 8.310 nan 0.000 0.546 14 A N 1.288 124.073 122.820 -0.059 0.000 3.036 14 A HA 0.316 4.636 4.320 -0.000 0.000 0.120 14 A C 1.511 179.075 177.584 -0.034 0.000 1.402 14 A CA 1.157 53.161 52.037 -0.055 0.000 1.949 14 A CB -1.322 17.649 19.000 -0.048 0.000 1.896 14 A HN 1.043 nan 8.150 nan 0.000 0.832 15 Q N 1.109 120.896 119.800 -0.022 0.000 2.439 15 Q HA 0.028 4.368 4.340 -0.000 0.000 0.211 15 Q C 1.342 177.334 176.000 -0.013 0.000 0.978 15 Q CA 2.136 57.932 55.803 -0.012 0.000 0.897 15 Q CB -0.332 28.401 28.738 -0.008 0.000 0.956 15 Q HN 0.679 nan 8.270 nan 0.000 0.483 16 K N 0.041 120.428 120.400 -0.021 0.000 2.137 16 K HA 0.011 4.331 4.320 -0.000 0.000 0.202 16 K C 1.938 178.525 176.600 -0.022 0.000 1.052 16 K CA 1.140 57.415 56.287 -0.020 0.000 0.961 16 K CB 0.240 32.726 32.500 -0.024 0.000 0.741 16 K HN 0.116 nan 8.250 nan 0.000 0.452 17 V N 2.095 121.989 119.914 -0.033 0.000 2.283 17 V HA -0.178 3.942 4.120 -0.000 0.000 0.243 17 V C 1.777 177.859 176.094 -0.021 0.000 1.039 17 V CA 1.482 63.760 62.300 -0.037 0.000 1.016 17 V CB -0.734 31.050 31.823 -0.065 0.000 0.650 17 V HN 0.343 nan 8.190 nan 0.000 0.449 18 R N 0.913 121.404 120.500 -0.015 0.000 2.858 18 R HA 0.125 4.465 4.340 -0.000 0.000 0.228 18 R C 1.171 177.476 176.300 0.008 0.000 1.471 18 R CA 0.549 56.652 56.100 0.005 0.000 1.342 18 R CB -0.312 29.997 30.300 0.014 0.000 1.152 18 R HN 0.466 nan 8.270 nan 0.000 0.521 19 L N -1.405 119.820 121.223 0.003 0.000 2.803 19 L HA 0.207 4.547 4.340 -0.000 0.000 0.246 19 L C 1.223 178.098 176.870 0.008 0.000 1.100 19 L CA 0.342 55.185 54.840 0.005 0.000 0.919 19 L CB 1.024 43.083 42.059 0.000 0.000 1.285 19 L HN 0.113 nan 8.230 nan 0.000 0.522 20 V N -0.666 119.252 119.914 0.006 0.000 3.570 20 V HA 0.384 4.504 4.120 -0.000 0.000 0.257 20 V C 2.116 178.220 176.094 0.016 0.000 1.272 20 V CA 1.004 63.310 62.300 0.011 0.000 1.079 20 V CB 0.686 32.513 31.823 0.007 0.000 0.829 20 V HN 0.344 nan 8.190 nan 0.000 0.454 21 A N 0.010 122.838 122.820 0.014 0.000 2.119 21 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 21 A C 1.491 179.095 177.584 0.033 0.000 1.153 21 A CA 1.693 53.743 52.037 0.022 0.000 0.692 21 A CB -0.443 18.567 19.000 0.018 0.000 0.799 21 A HN 0.653 nan 8.150 nan 0.000 0.458 22 D N -0.060 120.358 120.400 0.029 0.000 2.317 22 D HA 0.004 4.644 4.640 -0.000 0.000 0.211 22 D C 1.573 177.889 176.300 0.026 0.000 0.966 22 D CA 0.411 54.429 54.000 0.030 0.000 0.876 22 D CB -0.136 40.679 40.800 0.025 0.000 0.927 22 D HN 0.445 nan 8.370 nan 0.000 0.519 23 L N 0.080 121.318 121.223 0.025 0.000 2.217 23 L HA 0.001 4.341 4.340 -0.000 0.000 0.211 23 L C 1.862 178.747 176.870 0.026 0.000 1.107 23 L CA 0.660 55.514 54.840 0.024 0.000 0.783 23 L CB -0.210 41.864 42.059 0.025 0.000 0.919 23 L HN 0.098 nan 8.230 nan 0.000 0.442 24 I N -1.014 119.573 120.570 0.029 0.000 2.641 24 I HA -0.093 4.077 4.170 -0.000 0.000 0.232 24 I C 1.226 177.362 176.117 0.031 0.000 1.060 24 I CA -0.158 61.160 61.300 0.031 0.000 1.417 24 I CB -0.171 37.850 38.000 0.034 0.000 1.227 24 I HN 0.043 nan 8.210 nan 0.000 0.434 25 R N 1.695 122.218 120.500 0.039 0.000 2.267 25 R HA -0.260 4.080 4.340 -0.000 0.000 0.198 25 R C 0.645 176.964 176.300 0.032 0.000 0.687 25 R CA 0.688 56.813 56.100 0.042 0.000 0.624 25 R CB -1.014 29.311 30.300 0.043 0.000 1.786 25 R HN 0.860 nan 8.270 nan 0.000 0.533 26 G N 2.789 111.608 108.800 0.032 0.000 4.391 26 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.210 26 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.210 26 G C -0.324 174.588 174.900 0.020 0.000 1.547 26 G CA 0.035 45.149 45.100 0.023 0.000 1.103 26 G HN 0.515 nan 8.290 nan 0.000 0.637 27 K N 2.467 122.877 120.400 0.017 0.000 2.010 27 K HA 0.102 4.422 4.320 -0.000 0.000 0.237 27 K C 1.273 177.882 176.600 0.014 0.000 1.338 27 K CA 1.258 57.553 56.287 0.014 0.000 1.419 27 K CB -0.478 32.030 32.500 0.013 0.000 0.779 27 K HN 0.601 nan 8.250 nan 0.000 0.455 28 K N -0.769 119.639 120.400 0.013 0.000 1.931 28 K HA -0.289 4.031 4.320 -0.000 0.000 0.126 28 K C 1.013 177.623 176.600 0.018 0.000 1.372 28 K CA 1.688 57.983 56.287 0.014 0.000 0.483 28 K CB -1.343 31.163 32.500 0.010 0.000 0.562 28 K HN 0.248 nan 8.250 nan 0.000 0.923 29 V N -1.817 118.107 119.914 0.018 0.000 3.079 29 V HA -0.052 4.068 4.120 -0.000 0.000 0.232 29 V C 1.846 177.953 176.094 0.022 0.000 1.594 29 V CA 1.108 63.422 62.300 0.022 0.000 1.153 29 V CB 0.592 32.428 31.823 0.022 0.000 1.049 29 V HN 0.625 nan 8.190 nan 0.000 0.448 30 S N 0.614 116.324 115.700 0.017 0.000 2.380 30 S HA -0.264 4.206 4.470 -0.000 0.000 0.217 30 S C 1.789 176.398 174.600 0.016 0.000 1.036 30 S CA 1.803 60.012 58.200 0.015 0.000 1.050 30 S CB -0.376 62.829 63.200 0.009 0.000 1.016 30 S HN 0.507 nan 8.310 nan 0.000 0.419 31 Q N 0.921 120.725 119.800 0.007 0.000 2.170 31 Q HA 0.024 4.364 4.340 -0.000 0.000 0.203 31 Q C 2.239 178.249 176.000 0.016 0.000 0.976 31 Q CA 1.190 56.994 55.803 0.002 0.000 0.858 31 Q CB -0.612 28.122 28.738 -0.007 0.000 0.907 31 Q HN 0.588 nan 8.270 nan 0.000 0.433 32 A N -0.116 122.716 122.820 0.020 0.000 2.277 32 A HA -0.042 4.278 4.320 -0.000 0.000 0.208 32 A C 1.756 179.363 177.584 0.037 0.000 1.202 32 A CA 0.694 52.748 52.037 0.028 0.000 0.762 32 A CB -0.295 18.721 19.000 0.026 0.000 0.770 32 A HN 0.279 nan 8.150 nan 0.000 0.487 33 L N -2.457 118.792 121.223 0.042 0.000 2.586 33 L HA 0.104 4.443 4.340 -0.000 0.000 0.204 33 L C 1.638 178.562 176.870 0.090 0.000 1.053 33 L CA 0.261 55.135 54.840 0.056 0.000 0.856 33 L CB -0.059 42.030 42.059 0.050 0.000 1.192 33 L HN 0.094 nan 8.230 nan 0.000 0.484 34 D N 0.743 121.194 120.400 0.085 0.000 2.133 34 D HA -0.208 4.432 4.640 -0.000 0.000 0.195 34 D C 2.166 178.583 176.300 0.196 0.000 0.997 34 D CA 1.379 55.457 54.000 0.130 0.000 0.840 34 D CB 0.009 40.795 40.800 -0.023 0.000 0.947 34 D HN 0.120 nan 8.370 nan 0.000 0.452 35 I N 0.894 121.525 120.570 0.101 0.000 2.091 35 I HA -0.253 3.917 4.170 -0.000 0.000 0.239 35 I C 2.490 178.687 176.117 0.132 0.000 1.061 35 I CA 0.888 62.250 61.300 0.103 0.000 1.317 35 I CB -1.275 36.759 38.000 0.057 0.000 1.031 35 I HN 0.094 nan 8.210 nan 0.000 0.401 36 L N 0.756 122.037 121.223 0.096 0.000 1.990 36 L HA -0.231 4.109 4.340 -0.000 0.000 0.213 36 L C 2.727 179.637 176.870 0.066 0.000 1.072 36 L CA 2.780 57.661 54.840 0.068 0.000 0.755 36 L CB -2.344 39.745 42.059 0.051 0.000 0.889 36 L HN 0.437 nan 8.230 nan 0.000 0.432 37 T N -3.917 110.697 114.554 0.100 0.000 3.077 37 T HA -0.191 4.159 4.350 -0.000 0.000 0.269 37 T C 0.814 175.408 174.700 -0.176 0.000 1.146 37 T CA 0.849 62.951 62.100 0.003 0.000 1.091 37 T CB -0.411 68.502 68.868 0.075 0.000 0.892 37 T HN 0.262 nan 8.240 nan 0.000 0.533 38 Y N 1.927 122.229 120.300 0.005 0.000 2.629 38 Y HA 0.360 4.910 4.550 -0.000 0.000 0.282 38 Y C 0.229 176.131 175.900 0.004 0.000 0.994 38 Y CA -1.267 56.835 58.100 0.004 0.000 1.126 38 Y CB 0.381 38.843 38.460 0.004 0.000 1.187 38 Y HN 0.282 nan 8.280 nan 0.000 0.600 39 T N -2.941 111.657 114.554 0.074 0.000 3.160 39 T HA 0.256 4.606 4.350 -0.000 0.000 0.346 39 T C -0.697 174.011 174.700 0.013 0.000 1.027 39 T CA -1.014 61.115 62.100 0.050 0.000 1.287 39 T CB -0.495 68.403 68.868 0.050 0.000 0.997 39 T HN 0.176 nan 8.240 nan 0.000 0.518 40 N N 3.013 121.715 118.700 0.003 0.000 2.394 40 N HA 0.278 5.018 4.740 -0.000 0.000 0.288 40 N C -0.546 174.960 175.510 -0.005 0.000 1.272 40 N CA 0.046 53.089 53.050 -0.011 0.000 1.004 40 N CB 0.095 38.575 38.487 -0.012 0.000 1.393 40 N HN 0.555 nan 8.380 nan 0.000 0.488 41 K N 0.959 121.355 120.400 -0.007 0.000 2.579 41 K HA 0.052 4.372 4.320 -0.000 0.000 0.257 41 K C 0.257 176.851 176.600 -0.009 0.000 0.950 41 K CA -0.675 55.608 56.287 -0.007 0.000 0.862 41 K CB 1.908 34.406 32.500 -0.003 0.000 1.317 41 K HN 0.202 nan 8.250 nan 0.000 0.436 42 K N 1.933 122.326 120.400 -0.012 0.000 2.049 42 K HA -0.299 4.021 4.320 -0.000 0.000 0.219 42 K C 1.657 178.248 176.600 -0.014 0.000 1.056 42 K CA 2.518 58.797 56.287 -0.013 0.000 0.946 42 K CB -0.176 32.315 32.500 -0.015 0.000 0.723 42 K HN 0.709 nan 8.250 nan 0.000 0.453 43 A N 0.784 123.592 122.820 -0.020 0.000 1.958 43 A HA -0.235 4.085 4.320 -0.000 0.000 0.221 43 A C 2.319 179.894 177.584 -0.014 0.000 1.178 43 A CA 2.378 54.399 52.037 -0.027 0.000 0.642 43 A CB -1.039 17.944 19.000 -0.028 0.000 0.816 43 A HN 0.632 nan 8.150 nan 0.000 0.453 44 A N 0.000 122.817 122.820 -0.005 0.000 1.842 44 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 44 A C 2.247 179.836 177.584 0.007 0.000 1.206 44 A CA 2.760 54.799 52.037 0.004 0.000 0.630 44 A CB -1.568 17.435 19.000 0.004 0.000 0.839 44 A HN 1.350 nan 8.150 nan 0.000 0.447 45 V N -1.636 118.280 119.914 0.004 0.000 3.284 45 V HA -0.132 3.988 4.120 -0.000 0.000 0.273 45 V C 1.750 177.860 176.094 0.026 0.000 1.178 45 V CA 1.985 64.291 62.300 0.010 0.000 1.177 45 V CB -1.075 30.750 31.823 0.003 0.000 0.793 45 V HN 0.465 nan 8.190 nan 0.000 0.536 46 L N -0.001 121.236 121.223 0.024 0.000 2.269 46 L HA 0.109 4.449 4.340 -0.000 0.000 0.200 46 L C 2.621 179.524 176.870 0.055 0.000 1.069 46 L CA 1.144 56.012 54.840 0.046 0.000 0.804 46 L CB -0.430 41.620 42.059 -0.015 0.000 0.987 46 L HN 0.364 nan 8.230 nan 0.000 0.468 47 V N -1.283 118.643 119.914 0.021 0.000 2.407 47 V HA -0.146 3.974 4.120 -0.000 0.000 0.245 47 V C 2.554 178.666 176.094 0.031 0.000 1.041 47 V CA 1.620 63.933 62.300 0.021 0.000 1.040 47 V CB -0.840 30.987 31.823 0.007 0.000 0.671 47 V HN 0.368 nan 8.190 nan 0.000 0.455 48 K N 1.481 121.897 120.400 0.028 0.000 2.127 48 K HA -0.256 4.064 4.320 -0.000 0.000 0.208 48 K C 2.133 178.751 176.600 0.030 0.000 1.047 48 K CA 2.329 58.633 56.287 0.029 0.000 0.927 48 K CB -0.526 31.989 32.500 0.025 0.000 0.716 48 K HN 0.550 nan 8.250 nan 0.000 0.450 49 K N -0.116 120.306 120.400 0.036 0.000 1.973 49 K HA -0.065 4.255 4.320 -0.000 0.000 0.210 49 K C 1.913 178.533 176.600 0.033 0.000 1.045 49 K CA 1.564 57.872 56.287 0.035 0.000 0.937 49 K CB -0.172 32.356 32.500 0.047 0.000 0.721 49 K HN 0.045 nan 8.250 nan 0.000 0.438 50 V N 2.002 121.945 119.914 0.049 0.000 2.317 50 V HA -0.295 3.825 4.120 -0.000 0.000 0.251 50 V C 2.303 178.414 176.094 0.028 0.000 1.065 50 V CA 1.625 63.949 62.300 0.040 0.000 1.049 50 V CB -0.585 31.270 31.823 0.055 0.000 0.651 50 V HN 0.315 nan 8.190 nan 0.000 0.450 51 L N 1.327 122.567 121.223 0.029 0.000 1.944 51 L HA -0.221 4.119 4.340 -0.000 0.000 0.218 51 L C 2.444 179.329 176.870 0.026 0.000 1.075 51 L CA 2.523 57.380 54.840 0.028 0.000 0.767 51 L CB -0.850 41.227 42.059 0.030 0.000 0.890 51 L HN 0.678 nan 8.230 nan 0.000 0.434 52 E N -1.885 118.330 120.200 0.024 0.000 2.357 52 E HA -0.054 4.296 4.350 -0.000 0.000 0.194 52 E C 1.170 177.780 176.600 0.017 0.000 1.177 52 E CA 0.681 57.094 56.400 0.021 0.000 0.998 52 E CB -0.257 29.455 29.700 0.020 0.000 1.106 52 E HN 0.340 nan 8.360 nan 0.000 0.470 53 S N -1.183 114.528 115.700 0.018 0.000 2.787 53 S HA 0.441 4.911 4.470 -0.000 0.000 0.255 53 S C 1.010 175.620 174.600 0.018 0.000 1.051 53 S CA 0.257 58.465 58.200 0.013 0.000 1.124 53 S CB 0.734 63.937 63.200 0.006 0.000 1.104 53 S HN 0.385 nan 8.310 nan 0.000 0.623 54 A N 0.517 123.351 122.820 0.023 0.000 1.977 54 A HA 0.420 4.740 4.320 -0.000 0.000 0.197 54 A C 1.435 179.036 177.584 0.028 0.000 1.554 54 A CA 0.149 52.202 52.037 0.026 0.000 1.037 54 A CB -0.536 18.480 19.000 0.027 0.000 1.083 54 A HN 0.422 nan 8.150 nan 0.000 0.471 55 I N 0.523 121.110 120.570 0.027 0.000 2.315 55 I HA -0.040 4.130 4.170 -0.000 0.000 0.248 55 I C 2.363 178.498 176.117 0.030 0.000 1.117 55 I CA 1.532 62.848 61.300 0.027 0.000 1.404 55 I CB -0.060 37.955 38.000 0.026 0.000 1.071 55 I HN 0.276 nan 8.210 nan 0.000 0.419 56 A N -0.590 122.248 122.820 0.030 0.000 1.970 56 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 56 A C 2.192 179.807 177.584 0.052 0.000 1.170 56 A CA 1.468 53.527 52.037 0.036 0.000 0.645 56 A CB -0.956 18.060 19.000 0.026 0.000 0.816 56 A HN 0.554 nan 8.150 nan 0.000 0.447 57 N N -0.078 118.650 118.700 0.046 0.000 2.309 57 N HA -0.057 4.683 4.740 -0.000 0.000 0.182 57 N C 1.473 177.009 175.510 0.044 0.000 1.018 57 N CA 0.680 53.762 53.050 0.053 0.000 0.876 57 N CB -0.102 38.408 38.487 0.039 0.000 0.972 57 N HN 0.433 nan 8.380 nan 0.000 0.434 58 A N 0.050 122.892 122.820 0.035 0.000 2.259 58 A HA 0.034 4.354 4.320 -0.000 0.000 0.208 58 A C 1.448 179.048 177.584 0.027 0.000 1.201 58 A CA 0.457 52.509 52.037 0.026 0.000 0.824 58 A CB 0.107 19.121 19.000 0.023 0.000 0.838 58 A HN 0.233 nan 8.150 nan 0.000 0.485 59 E N -0.729 119.497 120.200 0.044 0.000 2.098 59 E HA 0.008 4.358 4.350 -0.000 0.000 0.196 59 E C 0.553 177.194 176.600 0.067 0.000 0.955 59 E CA 0.162 56.594 56.400 0.053 0.000 0.936 59 E CB -0.591 29.148 29.700 0.064 0.000 1.054 59 E HN 0.670 nan 8.360 nan 0.000 0.482 60 H N 1.685 120.757 119.070 0.004 0.000 2.983 60 H HA 0.187 4.743 4.556 -0.000 0.000 0.222 60 H C -0.337 174.992 175.328 0.003 0.000 1.828 60 H CA 0.612 56.661 56.048 0.003 0.000 1.309 60 H CB -0.549 29.214 29.762 0.002 0.000 1.644 60 H HN 0.232 nan 8.280 nan 0.000 0.561 61 N N -0.456 118.169 118.700 -0.124 0.000 3.454 61 N HA -0.115 4.625 4.740 -0.000 0.000 0.374 61 N C -1.383 174.092 175.510 -0.058 0.000 1.065 61 N CA -0.650 52.331 53.050 -0.114 0.000 0.779 61 N CB 0.101 38.563 38.487 -0.041 0.000 3.151 61 N HN 0.193 nan 8.380 nan 0.000 0.459 62 D N 1.527 121.911 120.400 -0.028 0.000 2.525 62 D HA 0.262 4.902 4.640 -0.000 0.000 0.235 62 D C 1.066 177.361 176.300 -0.008 0.000 1.137 62 D CA 1.864 55.855 54.000 -0.015 0.000 0.868 62 D CB -0.002 40.796 40.800 -0.002 0.000 1.180 62 D HN 0.747 nan 8.370 nan 0.000 0.465 63 G N 1.336 110.130 108.800 -0.009 0.000 2.606 63 G HA2 0.102 4.062 3.960 -0.000 0.000 0.285 63 G HA3 0.102 4.062 3.960 -0.000 0.000 0.285 63 G C -0.365 174.534 174.900 -0.002 0.000 1.311 63 G CA 0.234 45.332 45.100 -0.003 0.000 0.922 63 G HN 1.039 nan 8.290 nan 0.000 0.559 64 A N -1.596 121.226 122.820 0.004 0.000 2.564 64 A HA 0.777 5.097 4.320 -0.000 0.000 0.291 64 A C -0.223 177.368 177.584 0.011 0.000 1.102 64 A CA 1.231 53.273 52.037 0.008 0.000 0.660 64 A CB 0.957 19.960 19.000 0.005 0.000 1.283 64 A HN 2.780 nan 8.150 nan 0.000 0.430 65 D N -1.731 118.677 120.400 0.015 0.000 10.820 65 D HA -0.136 4.504 4.640 -0.000 0.000 0.345 65 D C 0.646 176.955 176.300 0.015 0.000 3.128 65 D CA 1.129 55.138 54.000 0.014 0.000 2.682 65 D CB -0.003 40.803 40.800 0.011 0.000 1.197 65 D HN 1.391 nan 8.370 nan 0.000 0.939 66 I N -0.766 119.813 120.570 0.016 0.000 3.718 66 I HA 0.125 4.295 4.170 -0.000 0.000 0.297 66 I C 1.305 177.430 176.117 0.014 0.000 1.220 66 I CA 0.506 61.816 61.300 0.017 0.000 1.381 66 I CB -0.951 37.060 38.000 0.018 0.000 1.238 66 I HN 0.415 nan 8.210 nan 0.000 0.448 67 D N 2.997 123.405 120.400 0.012 0.000 2.271 67 D HA -0.215 4.425 4.640 -0.000 0.000 0.207 67 D C 1.042 177.347 176.300 0.009 0.000 0.983 67 D CA 1.830 55.837 54.000 0.010 0.000 0.878 67 D CB -0.188 40.618 40.800 0.009 0.000 0.920 67 D HN 0.643 nan 8.370 nan 0.000 0.479 68 D N -0.353 120.053 120.400 0.010 0.000 2.395 68 D HA 0.019 4.659 4.640 -0.000 0.000 0.213 68 D C 0.414 176.721 176.300 0.010 0.000 1.110 68 D CA -0.396 53.609 54.000 0.009 0.000 0.835 68 D CB 0.016 40.821 40.800 0.008 0.000 0.965 68 D HN 0.011 nan 8.370 nan 0.000 0.505 69 L N 1.437 122.668 121.223 0.013 0.000 2.334 69 L HA 0.388 4.728 4.340 -0.000 0.000 0.277 69 L C 0.150 177.030 176.870 0.016 0.000 1.075 69 L CA -0.327 54.522 54.840 0.015 0.000 0.804 69 L CB 1.440 43.510 42.059 0.018 0.000 1.174 69 L HN 0.045 nan 8.230 nan 0.000 0.438 70 K N 1.817 122.228 120.400 0.018 0.000 2.482 70 K HA 0.474 4.794 4.320 -0.000 0.000 0.251 70 K C -0.874 175.740 176.600 0.024 0.000 0.936 70 K CA -0.879 55.420 56.287 0.019 0.000 0.791 70 K CB 1.894 34.403 32.500 0.016 0.000 1.213 70 K HN 0.186 nan 8.250 nan 0.000 0.428 71 V N 4.677 124.608 119.914 0.028 0.000 2.459 71 V HA -0.088 4.032 4.120 -0.000 0.000 0.255 71 V C 0.947 177.063 176.094 0.038 0.000 1.015 71 V CA 1.069 63.391 62.300 0.037 0.000 1.163 71 V CB -0.994 30.853 31.823 0.040 0.000 1.109 71 V HN 1.020 nan 8.190 nan 0.000 0.473 72 T N 3.708 118.285 114.554 0.037 0.000 2.746 72 T HA -0.005 4.345 4.350 -0.000 0.000 0.267 72 T C 0.739 175.463 174.700 0.039 0.000 1.039 72 T CA 0.944 63.063 62.100 0.031 0.000 1.142 72 T CB 0.051 68.934 68.868 0.026 0.000 0.866 72 T HN 0.512 nan 8.240 nan 0.000 0.444 73 K N 0.131 120.571 120.400 0.067 0.000 2.542 73 K HA 0.708 5.028 4.320 -0.000 0.000 0.259 73 K C -1.626 175.086 176.600 0.186 0.000 0.932 73 K CA -0.941 55.404 56.287 0.097 0.000 0.820 73 K CB 2.819 35.354 32.500 0.058 0.000 1.345 73 K HN 0.215 nan 8.250 nan 0.000 0.432 74 I N 2.918 123.625 120.570 0.230 0.000 2.769 74 I HA 0.779 4.949 4.170 -0.000 0.000 0.298 74 I C -1.879 174.501 176.117 0.439 0.000 1.128 74 I CA -0.594 60.866 61.300 0.265 0.000 1.031 74 I CB 1.549 39.624 38.000 0.124 0.000 1.235 74 I HN 0.545 nan 8.210 nan 0.000 0.423 75 F N 5.923 125.880 119.950 0.012 0.000 2.767 75 F HA 0.601 5.128 4.527 -0.000 0.000 0.317 75 F C -1.812 173.997 175.800 0.016 0.000 1.119 75 F CA -1.190 56.817 58.000 0.011 0.000 0.971 75 F CB -0.208 38.798 39.000 0.010 0.000 1.251 75 F HN 0.422 nan 8.300 nan 0.000 0.450 76 V N -0.705 119.192 119.914 -0.029 0.000 2.914 76 V HA 0.977 5.097 4.120 -0.000 0.000 0.314 76 V C -1.453 174.650 176.094 0.015 0.000 1.084 76 V CA -0.550 61.686 62.300 -0.105 0.000 0.963 76 V CB 2.053 33.829 31.823 -0.078 0.000 1.025 76 V HN 0.871 nan 8.190 nan 0.000 0.432 77 D N 0.595 121.002 120.400 0.012 0.000 2.671 77 D HA 0.418 5.058 4.640 -0.000 0.000 0.232 77 D C -0.927 175.366 176.300 -0.011 0.000 1.114 77 D CA -0.598 53.437 54.000 0.059 0.000 0.858 77 D CB 1.641 42.522 40.800 0.134 0.000 1.544 77 D HN 0.776 nan 8.370 nan 0.000 0.471 78 E N 0.547 120.740 120.200 -0.012 0.000 2.558 78 E HA 0.350 4.700 4.350 -0.000 0.000 0.255 78 E C 0.246 176.772 176.600 -0.122 0.000 0.968 78 E CA 0.123 56.488 56.400 -0.059 0.000 0.939 78 E CB 0.521 30.208 29.700 -0.021 0.000 0.921 78 E HN 0.450 nan 8.360 nan 0.000 0.477 79 G N 3.345 112.004 108.800 -0.236 0.000 2.509 79 G HA2 0.349 4.309 3.960 -0.000 0.000 0.328 79 G HA3 0.349 4.309 3.960 -0.000 0.000 0.328 79 G C -2.533 172.294 174.900 -0.122 0.000 1.194 79 G CA -1.675 43.209 45.100 -0.359 0.000 0.967 79 G HN 0.268 nan 8.290 nan 0.000 0.488 80 P HA 0.052 nan 4.420 nan 0.000 0.250 80 P C 0.188 177.500 177.300 0.019 0.000 1.198 80 P CA 0.071 63.197 63.100 0.044 0.000 1.118 80 P CB -0.196 31.583 31.700 0.132 0.000 1.208 81 S N 4.382 120.081 115.700 -0.002 0.000 2.506 81 S HA 0.155 4.625 4.470 -0.000 0.000 0.291 81 S C 0.548 175.149 174.600 0.001 0.000 1.230 81 S CA -0.571 57.624 58.200 -0.007 0.000 1.107 81 S CB -0.226 62.967 63.200 -0.012 0.000 0.942 81 S HN 0.286 nan 8.310 nan 0.000 0.502 82 M N 3.666 123.266 119.600 0.001 0.000 2.251 82 M HA 0.110 4.590 4.480 -0.000 0.000 0.343 82 M C 0.653 176.953 176.300 -0.001 0.000 1.245 82 M CA 0.379 55.679 55.300 0.001 0.000 1.061 82 M CB 0.221 32.819 32.600 -0.002 0.000 1.723 82 M HN 0.487 nan 8.290 nan 0.000 0.449 83 K N 2.787 123.187 120.400 -0.000 0.000 2.098 83 K HA 0.643 4.963 4.320 -0.000 0.000 0.261 83 K C -0.413 176.186 176.600 -0.002 0.000 0.987 83 K CA -0.441 55.845 56.287 -0.000 0.000 0.916 83 K CB 1.785 34.286 32.500 0.001 0.000 1.039 83 K HN 0.579 nan 8.250 nan 0.000 0.455 84 R N 0.302 120.800 120.500 -0.002 0.000 2.902 84 R HA 0.583 4.923 4.340 -0.000 0.000 0.264 84 R C -1.306 174.993 176.300 -0.002 0.000 1.059 84 R CA -0.577 55.522 56.100 -0.002 0.000 0.935 84 R CB 1.214 31.512 30.300 -0.003 0.000 1.325 84 R HN 0.593 nan 8.270 nan 0.000 0.438 85 I N 1.413 121.982 120.570 -0.002 0.000 2.607 85 I HA 0.435 4.605 4.170 -0.000 0.000 0.290 85 I C -1.031 175.085 176.117 -0.002 0.000 1.129 85 I CA -0.720 60.579 61.300 -0.002 0.000 1.042 85 I CB 2.166 40.165 38.000 -0.002 0.000 1.242 85 I HN 0.330 nan 8.210 nan 0.000 0.421 86 M N 7.264 126.863 119.600 -0.002 0.000 2.078 86 M HA 0.447 4.927 4.480 -0.000 0.000 0.320 86 M C -2.688 173.611 176.300 -0.002 0.000 0.969 86 M CA -2.007 53.292 55.300 -0.002 0.000 0.929 86 M CB 1.884 34.482 32.600 -0.002 0.000 1.504 86 M HN 0.082 nan 8.290 nan 0.000 0.419 87 P HA 0.196 nan 4.420 nan 0.000 0.264 87 P C -0.856 176.443 177.300 -0.002 0.000 1.193 87 P CA 0.109 63.208 63.100 -0.002 0.000 0.763 87 P CB 0.555 32.254 31.700 -0.002 0.000 0.810 88 R N 2.531 123.030 120.500 -0.001 0.000 2.854 88 R HA 0.741 5.081 4.340 -0.000 0.000 0.271 88 R C -0.604 175.695 176.300 -0.001 0.000 0.994 88 R CA -1.059 55.041 56.100 -0.001 0.000 0.945 88 R CB 1.113 31.412 30.300 -0.001 0.000 1.194 88 R HN 0.478 nan 8.270 nan 0.000 0.476 89 A N 2.005 124.825 122.820 -0.001 0.000 2.583 89 A HA 0.098 4.418 4.320 -0.000 0.000 0.231 89 A C -0.429 177.154 177.584 -0.001 0.000 1.065 89 A CA 0.765 52.802 52.037 -0.001 0.000 0.760 89 A CB -0.212 18.788 19.000 -0.001 0.000 1.001 89 A HN 0.788 nan 8.150 nan 0.000 0.509 90 K N 0.358 120.758 120.400 -0.001 0.000 3.096 90 K HA -0.240 4.080 4.320 -0.000 0.000 0.266 90 K C 1.080 177.679 176.600 -0.001 0.000 1.043 90 K CA 0.856 57.143 56.287 -0.001 0.000 0.758 90 K CB -2.330 30.169 32.500 -0.001 0.000 1.260 90 K HN 2.380 nan 8.250 nan 0.000 0.481 91 G N -0.226 108.573 108.800 -0.001 0.000 2.353 91 G HA2 -0.432 3.528 3.960 -0.000 0.000 0.258 91 G HA3 -0.432 3.528 3.960 -0.000 0.000 0.258 91 G C 0.356 175.256 174.900 -0.001 0.000 1.013 91 G CA 0.923 46.022 45.100 -0.001 0.000 0.622 91 G HN 0.424 nan 8.290 nan 0.000 0.535 92 R N 0.969 121.469 120.500 -0.001 0.000 2.756 92 R HA 0.516 4.856 4.340 -0.000 0.000 0.264 92 R C 0.641 176.940 176.300 -0.001 0.000 1.026 92 R CA 0.952 57.051 56.100 -0.001 0.000 1.121 92 R CB 0.428 30.728 30.300 -0.001 0.000 0.999 92 R HN 0.859 nan 8.270 nan 0.000 0.449 93 A N 1.469 124.288 122.820 -0.001 0.000 2.430 93 A HA 0.595 4.915 4.320 -0.000 0.000 0.300 93 A C -1.336 176.247 177.584 -0.001 0.000 1.124 93 A CA -0.813 51.223 52.037 -0.001 0.000 0.766 93 A CB 1.483 20.482 19.000 -0.001 0.000 1.328 93 A HN 0.613 nan 8.150 nan 0.000 0.424 94 D N -0.537 119.862 120.400 -0.001 0.000 2.671 94 D HA 0.411 5.051 4.640 -0.000 0.000 0.232 94 D C 0.770 177.069 176.300 -0.001 0.000 1.114 94 D CA -0.589 53.410 54.000 -0.001 0.000 0.858 94 D CB 2.190 42.989 40.800 -0.002 0.000 1.544 94 D HN 0.460 nan 8.370 nan 0.000 0.471 95 R N 1.525 122.025 120.500 -0.001 0.000 2.097 95 R HA -0.063 4.277 4.340 -0.000 0.000 0.236 95 R C 0.658 176.956 176.300 -0.002 0.000 1.135 95 R CA 0.946 57.045 56.100 -0.001 0.000 0.934 95 R CB -0.737 29.563 30.300 -0.001 0.000 0.846 95 R HN 0.747 nan 8.270 nan 0.000 0.431 96 I N 0.170 120.739 120.570 -0.003 0.000 7.683 96 I HA -0.293 3.877 4.170 -0.000 0.000 0.126 96 I C -1.587 174.527 176.117 -0.004 0.000 1.653 96 I CA 0.125 61.422 61.300 -0.004 0.000 2.302 96 I CB 0.070 38.068 38.000 -0.004 0.000 3.342 96 I HN 0.081 nan 8.210 nan 0.000 0.243 97 L N 9.183 130.403 121.223 -0.005 0.000 2.329 97 L HA 0.500 4.840 4.340 -0.000 0.000 0.279 97 L C 0.040 176.905 176.870 -0.009 0.000 1.014 97 L CA -0.108 54.729 54.840 -0.006 0.000 0.814 97 L CB 1.663 43.719 42.059 -0.006 0.000 1.257 97 L HN 0.375 nan 8.230 nan 0.000 0.424 98 K N 4.398 124.793 120.400 -0.009 0.000 2.360 98 K HA 0.315 4.635 4.320 -0.000 0.000 0.235 98 K C -0.549 176.041 176.600 -0.016 0.000 1.077 98 K CA -0.518 55.762 56.287 -0.012 0.000 1.035 98 K CB 0.453 32.948 32.500 -0.009 0.000 1.623 98 K HN 0.494 nan 8.250 nan 0.000 0.462 99 R N 0.772 121.258 120.500 -0.022 0.000 2.537 99 R HA 0.099 4.439 4.340 -0.000 0.000 0.280 99 R C 0.320 176.590 176.300 -0.051 0.000 1.058 99 R CA -0.163 55.916 56.100 -0.033 0.000 1.057 99 R CB -0.095 30.184 30.300 -0.035 0.000 0.973 99 R HN 0.282 nan 8.270 nan 0.000 0.438 100 T N -0.805 113.707 114.554 -0.070 0.000 2.937 100 T HA 0.607 4.957 4.350 -0.000 0.000 0.283 100 T C -0.012 174.569 174.700 -0.198 0.000 1.012 100 T CA -0.803 61.232 62.100 -0.108 0.000 0.997 100 T CB 1.658 70.485 68.868 -0.067 0.000 1.136 100 T HN 0.718 nan 8.240 nan 0.000 0.551 101 S N -0.587 114.951 115.700 -0.270 0.000 2.618 101 S HA 0.512 4.982 4.470 -0.000 0.000 0.277 101 S C -1.452 172.907 174.600 -0.401 0.000 1.138 101 S CA -1.072 56.939 58.200 -0.314 0.000 0.844 101 S CB 1.165 64.253 63.200 -0.187 0.000 1.127 101 S HN 0.820 nan 8.310 nan 0.000 0.474 102 H N 1.045 120.016 119.070 -0.165 0.000 2.643 102 H HA 0.428 4.984 4.556 -0.000 0.000 0.259 102 H C -0.642 174.550 175.328 -0.227 0.000 1.298 102 H CA -0.654 55.279 56.048 -0.191 0.000 1.301 102 H CB 0.042 29.693 29.762 -0.185 0.000 1.422 102 H HN 0.498 nan 8.280 nan 0.000 0.521 103 I N 3.068 123.578 120.570 -0.100 0.000 2.494 103 I HA -0.018 4.152 4.170 -0.000 0.000 0.289 103 I C 0.319 176.330 176.117 -0.178 0.000 1.106 103 I CA 0.581 61.795 61.300 -0.143 0.000 1.369 103 I CB 0.264 38.199 38.000 -0.109 0.000 1.410 103 I HN 0.265 nan 8.210 nan 0.000 0.523 104 T N 6.138 120.464 114.554 -0.380 0.000 2.770 104 T HA 0.484 4.834 4.350 -0.000 0.000 0.283 104 T C -0.116 174.430 174.700 -0.257 0.000 0.988 104 T CA -0.527 61.302 62.100 -0.453 0.000 0.957 104 T CB 1.588 69.812 68.868 -1.074 0.000 0.930 104 T HN 0.153 nan 8.240 nan 0.000 0.443 105 V N 3.595 123.461 119.914 -0.080 0.000 2.581 105 V HA 0.618 4.738 4.120 -0.000 0.000 0.303 105 V C -0.357 175.774 176.094 0.061 0.000 1.041 105 V CA -0.765 61.543 62.300 0.012 0.000 0.907 105 V CB 2.003 33.835 31.823 0.016 0.000 0.994 105 V HN 0.706 nan 8.190 nan 0.000 0.442 106 V N 4.911 124.882 119.914 0.096 0.000 2.445 106 V HA 0.359 4.479 4.120 -0.000 0.000 0.283 106 V C -0.337 175.797 176.094 0.066 0.000 1.014 106 V CA -0.508 61.849 62.300 0.095 0.000 0.852 106 V CB 1.725 33.630 31.823 0.137 0.000 1.021 106 V HN 0.632 nan 8.190 nan 0.000 0.435 107 V N 4.585 124.528 119.914 0.049 0.000 2.539 107 V HA 0.898 5.018 4.120 -0.000 0.000 0.292 107 V C 0.068 176.181 176.094 0.032 0.000 1.045 107 V CA 0.488 62.810 62.300 0.038 0.000 0.945 107 V CB 2.045 33.888 31.823 0.033 0.000 0.993 107 V HN 0.957 nan 8.190 nan 0.000 0.464 108 S N 3.113 118.828 115.700 0.026 0.000 2.685 108 S HA 0.471 4.941 4.470 -0.000 0.000 0.282 108 S C 0.102 174.711 174.600 0.016 0.000 1.159 108 S CA -0.098 58.114 58.200 0.020 0.000 0.833 108 S CB 1.936 65.147 63.200 0.019 0.000 1.151 108 S HN 0.836 nan 8.310 nan 0.000 0.485 109 D N 0.989 121.396 120.400 0.012 0.000 2.092 109 D HA 0.149 4.789 4.640 -0.000 0.000 0.203 109 D C 1.113 177.418 176.300 0.009 0.000 0.978 109 D CA 1.017 55.023 54.000 0.010 0.000 0.861 109 D CB -0.163 40.641 40.800 0.007 0.000 1.005 109 D HN 0.490 nan 8.370 nan 0.000 0.450 110 R N 0.000 120.504 120.500 0.007 0.000 2.786 110 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 110 R CA 0.000 56.103 56.100 0.005 0.000 0.921 110 R CB 0.000 30.302 30.300 0.004 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535