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 2z4n_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 0.813 121.020 120.200 0.012 0.000 2.028 2 E HA -0.020 4.330 4.350 -0.000 0.000 0.190 2 E C 0.351 176.966 176.600 0.024 0.000 0.984 2 E CA 1.540 57.951 56.400 0.019 0.000 0.800 2 E CB -0.036 29.676 29.700 0.019 0.000 0.758 2 E HN 0.889 nan 8.360 nan 0.000 0.448 3 T N 1.338 115.904 114.554 0.020 0.000 1.417 3 T HA -0.170 4.180 4.350 -0.000 0.000 0.662 3 T C -0.052 174.666 174.700 0.029 0.000 0.963 3 T CA 0.411 62.524 62.100 0.021 0.000 3.514 3 T CB -1.522 67.357 68.868 0.018 0.000 1.992 3 T HN 0.190 nan 8.240 nan 0.000 0.362 4 I N 1.979 122.568 120.570 0.031 0.000 3.133 4 I HA 1.053 5.223 4.170 -0.000 0.000 0.311 4 I C -0.095 176.038 176.117 0.026 0.000 1.072 4 I CA -0.892 60.430 61.300 0.037 0.000 1.015 4 I CB 2.173 40.204 38.000 0.053 0.000 1.233 4 I HN 0.905 nan 8.210 nan 0.000 0.473 5 A N 1.662 124.495 122.820 0.021 0.000 2.583 5 A HA 0.730 5.050 4.320 -0.000 0.000 0.298 5 A C -1.152 176.431 177.584 -0.003 0.000 1.055 5 A CA -0.883 51.160 52.037 0.009 0.000 0.714 5 A CB 1.128 20.136 19.000 0.013 0.000 1.277 5 A HN 0.890 nan 8.150 nan 0.000 0.406 6 K N 0.776 121.171 120.400 -0.009 0.000 2.430 6 K HA 0.778 5.098 4.320 -0.000 0.000 0.268 6 K C -1.336 175.298 176.600 0.055 0.000 1.043 6 K CA -0.977 55.304 56.287 -0.010 0.000 0.899 6 K CB 1.632 34.088 32.500 -0.073 0.000 1.472 6 K HN 0.665 nan 8.250 nan 0.000 0.451 7 H N 1.070 120.113 119.070 -0.045 0.000 2.970 7 H HA 0.360 4.916 4.556 -0.000 0.000 0.315 7 H C -1.149 174.197 175.328 0.030 0.000 0.992 7 H CA -0.750 55.295 56.048 -0.006 0.000 1.363 7 H CB 0.792 30.550 29.762 -0.007 0.000 1.532 7 H HN 0.577 nan 8.280 nan 0.000 0.514 8 R N 2.549 123.300 120.500 0.419 0.000 2.543 8 R HA 0.255 4.595 4.340 -0.000 0.000 0.268 8 R C -0.060 176.430 176.300 0.316 0.000 1.067 8 R CA -0.845 55.480 56.100 0.376 0.000 1.142 8 R CB 0.681 31.033 30.300 0.086 0.000 1.110 8 R HN 0.711 nan 8.270 nan 0.000 0.549 9 H N -1.501 117.667 119.070 0.162 0.000 2.677 9 H HA -0.168 4.388 4.556 -0.000 0.000 0.321 9 H C -0.516 174.783 175.328 -0.049 0.000 1.171 9 H CA 0.393 56.434 56.048 -0.012 0.000 1.139 9 H CB -1.547 28.267 29.762 0.087 0.000 1.515 9 H HN 0.770 nan 8.280 nan 0.000 0.423 10 A N 1.789 124.511 122.820 -0.163 0.000 2.524 10 A HA 0.170 4.490 4.320 -0.000 0.000 0.250 10 A C 1.362 178.869 177.584 -0.129 0.000 1.078 10 A CA -0.291 51.566 52.037 -0.301 0.000 0.761 10 A CB 0.359 19.129 19.000 -0.382 0.000 1.012 10 A HN 0.334 nan 8.150 nan 0.000 0.500 11 R N 2.648 123.107 120.500 -0.069 0.000 2.849 11 R HA 0.042 4.382 4.340 -0.000 0.000 0.238 11 R C 1.053 177.327 176.300 -0.044 0.000 1.403 11 R CA 0.800 56.884 56.100 -0.027 0.000 1.303 11 R CB -0.810 29.496 30.300 0.010 0.000 1.191 11 R HN 0.752 nan 8.270 nan 0.000 0.533 12 S N -0.660 114.996 115.700 -0.074 0.000 2.783 12 S HA 0.107 4.577 4.470 -0.000 0.000 0.205 12 S C 1.130 175.697 174.600 -0.056 0.000 0.910 12 S CA 1.007 59.169 58.200 -0.063 0.000 0.861 12 S CB 0.322 63.474 63.200 -0.079 0.000 0.830 12 S HN 0.466 nan 8.310 nan 0.000 0.630 13 S N -0.388 115.269 115.700 -0.071 0.000 7.064 13 S HA 0.615 5.085 4.470 -0.000 0.000 0.075 13 S C 0.539 175.096 174.600 -0.072 0.000 1.503 13 S CA 0.700 58.864 58.200 -0.060 0.000 0.965 13 S CB -0.025 63.150 63.200 -0.041 0.000 1.243 13 S HN 1.580 nan 8.310 nan 0.000 0.551 14 A N 1.292 124.077 122.820 -0.057 0.000 3.036 14 A HA 0.313 4.633 4.320 -0.000 0.000 0.120 14 A C 1.515 179.079 177.584 -0.032 0.000 1.402 14 A CA 1.165 53.170 52.037 -0.053 0.000 1.949 14 A CB -1.332 17.640 19.000 -0.046 0.000 1.896 14 A HN 1.046 nan 8.150 nan 0.000 0.832 15 Q N 1.119 120.907 119.800 -0.021 0.000 2.439 15 Q HA 0.018 4.358 4.340 -0.000 0.000 0.211 15 Q C 1.343 177.335 176.000 -0.012 0.000 0.978 15 Q CA 2.156 57.952 55.803 -0.011 0.000 0.897 15 Q CB -0.342 28.392 28.738 -0.007 0.000 0.956 15 Q HN 0.683 nan 8.270 nan 0.000 0.483 16 K N 0.035 120.423 120.400 -0.020 0.000 2.137 16 K HA 0.013 4.333 4.320 -0.000 0.000 0.202 16 K C 1.944 178.532 176.600 -0.021 0.000 1.052 16 K CA 1.131 57.406 56.287 -0.019 0.000 0.961 16 K CB 0.239 32.725 32.500 -0.023 0.000 0.741 16 K HN 0.112 nan 8.250 nan 0.000 0.452 17 V N 2.129 122.023 119.914 -0.032 0.000 2.283 17 V HA -0.179 3.941 4.120 -0.000 0.000 0.243 17 V C 1.781 177.863 176.094 -0.020 0.000 1.039 17 V CA 1.491 63.770 62.300 -0.036 0.000 1.016 17 V CB -0.733 31.052 31.823 -0.063 0.000 0.650 17 V HN 0.345 nan 8.190 nan 0.000 0.449 18 R N 0.918 121.410 120.500 -0.014 0.000 2.858 18 R HA 0.120 4.460 4.340 -0.000 0.000 0.228 18 R C 1.171 177.476 176.300 0.009 0.000 1.471 18 R CA 0.547 56.650 56.100 0.006 0.000 1.342 18 R CB -0.310 29.999 30.300 0.016 0.000 1.152 18 R HN 0.466 nan 8.270 nan 0.000 0.521 19 L N -1.396 119.829 121.223 0.003 0.000 2.766 19 L HA 0.203 4.543 4.340 -0.000 0.000 0.241 19 L C 1.251 178.126 176.870 0.008 0.000 1.080 19 L CA 0.361 55.205 54.840 0.005 0.000 0.909 19 L CB 0.969 43.029 42.059 0.001 0.000 1.277 19 L HN 0.112 nan 8.230 nan 0.000 0.510 20 V N -0.623 119.295 119.914 0.007 0.000 3.570 20 V HA 0.375 4.495 4.120 -0.000 0.000 0.257 20 V C 2.145 178.248 176.094 0.016 0.000 1.272 20 V CA 1.016 63.323 62.300 0.011 0.000 1.079 20 V CB 0.650 32.478 31.823 0.007 0.000 0.829 20 V HN 0.346 nan 8.190 nan 0.000 0.454 21 A N 0.047 122.875 122.820 0.014 0.000 2.119 21 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 21 A C 1.498 179.101 177.584 0.032 0.000 1.153 21 A CA 1.730 53.780 52.037 0.022 0.000 0.692 21 A CB -0.473 18.538 19.000 0.018 0.000 0.799 21 A HN 0.660 nan 8.150 nan 0.000 0.458 22 D N -0.045 120.373 120.400 0.029 0.000 2.277 22 D HA -0.003 4.637 4.640 -0.000 0.000 0.208 22 D C 1.591 177.907 176.300 0.026 0.000 0.962 22 D CA 0.434 54.452 54.000 0.030 0.000 0.865 22 D CB -0.151 40.664 40.800 0.025 0.000 0.939 22 D HN 0.448 nan 8.370 nan 0.000 0.510 23 L N 0.101 121.339 121.223 0.025 0.000 2.217 23 L HA -0.015 4.325 4.340 -0.000 0.000 0.211 23 L C 1.897 178.783 176.870 0.026 0.000 1.107 23 L CA 0.678 55.533 54.840 0.024 0.000 0.783 23 L CB -0.238 41.836 42.059 0.025 0.000 0.919 23 L HN 0.096 nan 8.230 nan 0.000 0.442 24 I N -0.951 119.636 120.570 0.029 0.000 2.404 24 I HA -0.106 4.064 4.170 -0.000 0.000 0.231 24 I C 1.218 177.354 176.117 0.031 0.000 1.064 24 I CA -0.130 61.189 61.300 0.030 0.000 1.383 24 I CB -0.183 37.838 38.000 0.034 0.000 1.171 24 I HN 0.055 nan 8.210 nan 0.000 0.422 25 R N 1.618 122.142 120.500 0.039 0.000 2.157 25 R HA -0.260 4.080 4.340 -0.000 0.000 0.226 25 R C 0.624 176.943 176.300 0.032 0.000 0.809 25 R CA 0.653 56.778 56.100 0.042 0.000 0.700 25 R CB -1.028 29.298 30.300 0.043 0.000 1.926 25 R HN 0.870 nan 8.270 nan 0.000 0.542 26 G N 2.793 111.612 108.800 0.032 0.000 4.391 26 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.210 26 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.210 26 G C -0.305 174.607 174.900 0.020 0.000 1.547 26 G CA 0.048 45.162 45.100 0.024 0.000 1.103 26 G HN 0.520 nan 8.290 nan 0.000 0.637 27 K N 2.421 122.831 120.400 0.017 0.000 1.875 27 K HA 0.087 4.407 4.320 -0.000 0.000 0.226 27 K C 1.274 177.883 176.600 0.014 0.000 1.248 27 K CA 1.293 57.588 56.287 0.013 0.000 1.460 27 K CB -0.494 32.014 32.500 0.012 0.000 0.820 27 K HN 0.608 nan 8.250 nan 0.000 0.393 28 K N -0.848 119.559 120.400 0.013 0.000 1.931 28 K HA -0.288 4.032 4.320 -0.000 0.000 0.126 28 K C 1.009 177.620 176.600 0.018 0.000 1.372 28 K CA 1.696 57.991 56.287 0.013 0.000 0.483 28 K CB -1.352 31.154 32.500 0.010 0.000 0.562 28 K HN 0.243 nan 8.250 nan 0.000 0.923 29 V N -1.821 118.103 119.914 0.017 0.000 3.079 29 V HA -0.053 4.067 4.120 -0.000 0.000 0.232 29 V C 1.837 177.944 176.094 0.021 0.000 1.594 29 V CA 1.103 63.416 62.300 0.021 0.000 1.153 29 V CB 0.578 32.414 31.823 0.022 0.000 1.049 29 V HN 0.623 nan 8.190 nan 0.000 0.448 30 S N 0.642 116.352 115.700 0.016 0.000 2.404 30 S HA -0.266 4.204 4.470 -0.000 0.000 0.216 30 S C 1.782 176.391 174.600 0.015 0.000 1.039 30 S CA 1.789 59.998 58.200 0.015 0.000 1.062 30 S CB -0.385 62.820 63.200 0.008 0.000 1.046 30 S HN 0.505 nan 8.310 nan 0.000 0.415 31 Q N 0.923 120.727 119.800 0.006 0.000 2.170 31 Q HA 0.025 4.365 4.340 -0.000 0.000 0.203 31 Q C 2.234 178.243 176.000 0.015 0.000 0.976 31 Q CA 1.180 56.984 55.803 0.001 0.000 0.858 31 Q CB -0.609 28.125 28.738 -0.007 0.000 0.907 31 Q HN 0.592 nan 8.270 nan 0.000 0.433 32 A N -0.152 122.680 122.820 0.020 0.000 2.277 32 A HA -0.038 4.282 4.320 -0.000 0.000 0.208 32 A C 1.764 179.369 177.584 0.036 0.000 1.202 32 A CA 0.676 52.729 52.037 0.027 0.000 0.762 32 A CB -0.276 18.739 19.000 0.026 0.000 0.770 32 A HN 0.278 nan 8.150 nan 0.000 0.487 33 L N -2.404 118.844 121.223 0.041 0.000 2.586 33 L HA 0.102 4.442 4.340 -0.000 0.000 0.204 33 L C 1.656 178.579 176.870 0.089 0.000 1.053 33 L CA 0.270 55.144 54.840 0.056 0.000 0.856 33 L CB -0.072 42.017 42.059 0.049 0.000 1.192 33 L HN 0.097 nan 8.230 nan 0.000 0.484 34 D N 0.746 121.196 120.400 0.083 0.000 2.149 34 D HA -0.212 4.428 4.640 -0.000 0.000 0.194 34 D C 2.169 178.584 176.300 0.192 0.000 1.001 34 D CA 1.399 55.474 54.000 0.125 0.000 0.849 34 D CB -0.014 40.769 40.800 -0.028 0.000 0.939 34 D HN 0.114 nan 8.370 nan 0.000 0.449 35 I N 0.917 121.546 120.570 0.098 0.000 2.091 35 I HA -0.258 3.912 4.170 -0.000 0.000 0.239 35 I C 2.495 178.691 176.117 0.132 0.000 1.061 35 I CA 0.920 62.280 61.300 0.101 0.000 1.317 35 I CB -1.286 36.747 38.000 0.056 0.000 1.031 35 I HN 0.096 nan 8.210 nan 0.000 0.401 36 L N 0.734 122.015 121.223 0.096 0.000 1.990 36 L HA -0.231 4.109 4.340 -0.000 0.000 0.213 36 L C 2.732 179.643 176.870 0.068 0.000 1.072 36 L CA 2.788 57.670 54.840 0.069 0.000 0.755 36 L CB -2.344 39.745 42.059 0.051 0.000 0.889 36 L HN 0.436 nan 8.230 nan 0.000 0.432 37 T N -3.831 110.785 114.554 0.104 0.000 3.077 37 T HA -0.196 4.154 4.350 -0.000 0.000 0.269 37 T C 0.818 175.419 174.700 -0.166 0.000 1.146 37 T CA 0.882 62.989 62.100 0.011 0.000 1.091 37 T CB -0.418 68.502 68.868 0.086 0.000 0.892 37 T HN 0.261 nan 8.240 nan 0.000 0.533 38 Y N 1.912 122.215 120.300 0.005 0.000 2.629 38 Y HA 0.360 4.910 4.550 -0.000 0.000 0.282 38 Y C 0.236 176.138 175.900 0.004 0.000 0.994 38 Y CA -1.285 56.817 58.100 0.004 0.000 1.126 38 Y CB 0.360 38.823 38.460 0.004 0.000 1.187 38 Y HN 0.278 nan 8.280 nan 0.000 0.600 39 T N -2.931 111.668 114.554 0.075 0.000 3.160 39 T HA 0.255 4.605 4.350 -0.000 0.000 0.346 39 T C -0.693 174.015 174.700 0.014 0.000 1.027 39 T CA -1.015 61.115 62.100 0.050 0.000 1.287 39 T CB -0.513 68.385 68.868 0.050 0.000 0.997 39 T HN 0.176 nan 8.240 nan 0.000 0.518 40 N N 3.009 121.711 118.700 0.003 0.000 2.394 40 N HA 0.273 5.013 4.740 -0.000 0.000 0.288 40 N C -0.549 174.958 175.510 -0.005 0.000 1.272 40 N CA 0.036 53.079 53.050 -0.011 0.000 1.004 40 N CB 0.093 38.572 38.487 -0.013 0.000 1.393 40 N HN 0.552 nan 8.380 nan 0.000 0.488 41 K N 1.016 121.412 120.400 -0.007 0.000 2.579 41 K HA 0.050 4.370 4.320 -0.000 0.000 0.257 41 K C 0.255 176.850 176.600 -0.009 0.000 0.950 41 K CA -0.666 55.617 56.287 -0.007 0.000 0.862 41 K CB 1.906 34.405 32.500 -0.002 0.000 1.317 41 K HN 0.210 nan 8.250 nan 0.000 0.436 42 K N 1.975 122.368 120.400 -0.012 0.000 2.049 42 K HA -0.310 4.010 4.320 -0.000 0.000 0.219 42 K C 1.653 178.245 176.600 -0.014 0.000 1.056 42 K CA 2.556 58.835 56.287 -0.013 0.000 0.946 42 K CB -0.184 32.307 32.500 -0.015 0.000 0.723 42 K HN 0.711 nan 8.250 nan 0.000 0.453 43 A N 0.763 123.571 122.820 -0.020 0.000 1.958 43 A HA -0.239 4.081 4.320 -0.000 0.000 0.221 43 A C 2.323 179.898 177.584 -0.014 0.000 1.178 43 A CA 2.423 54.444 52.037 -0.027 0.000 0.642 43 A CB -1.054 17.929 19.000 -0.028 0.000 0.816 43 A HN 0.642 nan 8.150 nan 0.000 0.453 44 A N -0.011 122.806 122.820 -0.005 0.000 1.842 44 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 44 A C 2.251 179.839 177.584 0.007 0.000 1.206 44 A CA 2.784 54.824 52.037 0.004 0.000 0.630 44 A CB -1.569 17.433 19.000 0.005 0.000 0.839 44 A HN 1.357 nan 8.150 nan 0.000 0.447 45 V N -1.651 118.265 119.914 0.004 0.000 3.284 45 V HA -0.128 3.992 4.120 -0.000 0.000 0.273 45 V C 1.751 177.861 176.094 0.026 0.000 1.178 45 V CA 1.988 64.293 62.300 0.010 0.000 1.177 45 V CB -1.068 30.757 31.823 0.003 0.000 0.793 45 V HN 0.464 nan 8.190 nan 0.000 0.536 46 L N 0.000 121.238 121.223 0.023 0.000 2.269 46 L HA 0.110 4.450 4.340 -0.000 0.000 0.200 46 L C 2.626 179.529 176.870 0.054 0.000 1.069 46 L CA 1.142 56.010 54.840 0.046 0.000 0.804 46 L CB -0.441 41.609 42.059 -0.015 0.000 0.987 46 L HN 0.360 nan 8.230 nan 0.000 0.468 47 V N -1.233 118.694 119.914 0.021 0.000 2.407 47 V HA -0.154 3.966 4.120 -0.000 0.000 0.245 47 V C 2.558 178.670 176.094 0.030 0.000 1.041 47 V CA 1.656 63.968 62.300 0.021 0.000 1.040 47 V CB -0.856 30.971 31.823 0.006 0.000 0.671 47 V HN 0.374 nan 8.190 nan 0.000 0.455 48 K N 1.469 121.886 120.400 0.028 0.000 2.127 48 K HA -0.259 4.061 4.320 -0.000 0.000 0.208 48 K C 2.131 178.750 176.600 0.030 0.000 1.047 48 K CA 2.340 58.644 56.287 0.029 0.000 0.927 48 K CB -0.533 31.982 32.500 0.025 0.000 0.716 48 K HN 0.553 nan 8.250 nan 0.000 0.450 49 K N -0.109 120.312 120.400 0.036 0.000 1.973 49 K HA -0.069 4.251 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 1.594 57.902 56.287 0.034 0.000 0.937 49 K CB -0.183 32.345 32.500 0.047 0.000 0.721 49 K HN 0.047 nan 8.250 nan 0.000 0.438 50 V N 1.998 121.941 119.914 0.048 0.000 2.317 50 V HA -0.296 3.824 4.120 -0.000 0.000 0.251 50 V C 2.303 178.413 176.094 0.027 0.000 1.065 50 V CA 1.627 63.950 62.300 0.039 0.000 1.049 50 V CB -0.591 31.263 31.823 0.053 0.000 0.651 50 V HN 0.315 nan 8.190 nan 0.000 0.450 51 L N 1.336 122.576 121.223 0.028 0.000 1.944 51 L HA -0.223 4.117 4.340 -0.000 0.000 0.218 51 L C 2.448 179.333 176.870 0.025 0.000 1.075 51 L CA 2.535 57.391 54.840 0.027 0.000 0.767 51 L CB -0.863 41.214 42.059 0.029 0.000 0.890 51 L HN 0.681 nan 8.230 nan 0.000 0.434 52 E N -1.877 118.337 120.200 0.024 0.000 2.357 52 E HA -0.056 4.294 4.350 -0.000 0.000 0.194 52 E C 1.184 177.794 176.600 0.017 0.000 1.177 52 E CA 0.684 57.096 56.400 0.021 0.000 0.998 52 E CB -0.254 29.457 29.700 0.019 0.000 1.106 52 E HN 0.343 nan 8.360 nan 0.000 0.470 53 S N -1.212 114.498 115.700 0.017 0.000 2.733 53 S HA 0.432 4.902 4.470 -0.000 0.000 0.247 53 S C 1.053 175.664 174.600 0.017 0.000 1.043 53 S CA 0.267 58.474 58.200 0.012 0.000 1.066 53 S CB 0.714 63.917 63.200 0.005 0.000 1.045 53 S HN 0.389 nan 8.310 nan 0.000 0.586 54 A N 0.544 123.377 122.820 0.022 0.000 2.009 54 A HA 0.418 4.738 4.320 -0.000 0.000 0.197 54 A C 1.459 179.060 177.584 0.028 0.000 1.471 54 A CA 0.151 52.203 52.037 0.025 0.000 0.973 54 A CB -0.548 18.467 19.000 0.026 0.000 1.020 54 A HN 0.422 nan 8.150 nan 0.000 0.476 55 I N 0.518 121.104 120.570 0.027 0.000 2.394 55 I HA -0.055 4.115 4.170 -0.000 0.000 0.251 55 I C 2.362 178.496 176.117 0.029 0.000 1.136 55 I CA 1.519 62.835 61.300 0.027 0.000 1.425 55 I CB -0.058 37.958 38.000 0.025 0.000 1.079 55 I HN 0.277 nan 8.210 nan 0.000 0.425 56 A N -0.599 122.239 122.820 0.030 0.000 1.970 56 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 56 A C 2.195 179.810 177.584 0.051 0.000 1.170 56 A CA 1.459 53.517 52.037 0.036 0.000 0.645 56 A CB -0.948 18.067 19.000 0.026 0.000 0.816 56 A HN 0.555 nan 8.150 nan 0.000 0.447 57 N N -0.059 118.668 118.700 0.045 0.000 2.309 57 N HA -0.057 4.683 4.740 -0.000 0.000 0.182 57 N C 1.469 177.005 175.510 0.044 0.000 1.018 57 N CA 0.686 53.768 53.050 0.052 0.000 0.876 57 N CB -0.103 38.406 38.487 0.038 0.000 0.972 57 N HN 0.428 nan 8.380 nan 0.000 0.434 58 A N 0.049 122.890 122.820 0.035 0.000 2.259 58 A HA 0.035 4.355 4.320 -0.000 0.000 0.208 58 A C 1.423 179.023 177.584 0.026 0.000 1.201 58 A CA 0.454 52.507 52.037 0.025 0.000 0.824 58 A CB 0.101 19.115 19.000 0.023 0.000 0.838 58 A HN 0.236 nan 8.150 nan 0.000 0.485 59 E N -0.749 119.477 120.200 0.044 0.000 2.101 59 E HA 0.011 4.361 4.350 -0.000 0.000 0.194 59 E C 0.549 177.189 176.600 0.067 0.000 0.950 59 E CA 0.166 56.597 56.400 0.053 0.000 0.917 59 E CB -0.575 29.163 29.700 0.064 0.000 0.963 59 E HN 0.668 nan 8.360 nan 0.000 0.476 60 H N 1.669 120.741 119.070 0.004 0.000 2.983 60 H HA 0.196 4.752 4.556 -0.000 0.000 0.222 60 H C -0.331 174.998 175.328 0.003 0.000 1.828 60 H CA 0.607 56.656 56.048 0.003 0.000 1.309 60 H CB -0.541 29.222 29.762 0.002 0.000 1.644 60 H HN 0.231 nan 8.280 nan 0.000 0.561 61 N N -0.450 118.176 118.700 -0.123 0.000 3.454 61 N HA -0.114 4.626 4.740 -0.000 0.000 0.374 61 N C -1.372 174.103 175.510 -0.058 0.000 1.065 61 N CA -0.650 52.333 53.050 -0.113 0.000 0.779 61 N CB 0.110 38.574 38.487 -0.039 0.000 3.151 61 N HN 0.191 nan 8.380 nan 0.000 0.459 62 D N 1.508 121.892 120.400 -0.027 0.000 2.525 62 D HA 0.266 4.906 4.640 -0.000 0.000 0.235 62 D C 1.068 177.363 176.300 -0.009 0.000 1.137 62 D CA 1.838 55.829 54.000 -0.015 0.000 0.868 62 D CB 0.028 40.827 40.800 -0.002 0.000 1.180 62 D HN 0.746 nan 8.370 nan 0.000 0.465 63 G N 1.319 110.114 108.800 -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 -0.360 174.538 174.900 -0.002 0.000 1.311 63 G CA 0.257 45.355 45.100 -0.004 0.000 0.922 63 G HN 1.047 nan 8.290 nan 0.000 0.559 64 A N -1.618 121.205 122.820 0.004 0.000 2.564 64 A HA 0.771 5.091 4.320 -0.000 0.000 0.291 64 A C -0.230 177.360 177.584 0.011 0.000 1.102 64 A CA 1.225 53.267 52.037 0.008 0.000 0.660 64 A CB 0.937 19.940 19.000 0.005 0.000 1.283 64 A HN 2.788 nan 8.150 nan 0.000 0.430 65 D N -1.707 118.701 120.400 0.014 0.000 10.820 65 D HA -0.135 4.505 4.640 -0.000 0.000 0.345 65 D C 0.653 176.962 176.300 0.015 0.000 3.128 65 D CA 1.130 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 1.404 nan 8.370 nan 0.000 0.939 66 I N -0.762 119.818 120.570 0.016 0.000 3.718 66 I HA 0.123 4.293 4.170 -0.000 0.000 0.297 66 I C 1.308 177.434 176.117 0.014 0.000 1.220 66 I CA 0.511 61.821 61.300 0.016 0.000 1.381 66 I CB -0.961 37.050 38.000 0.018 0.000 1.238 66 I HN 0.418 nan 8.210 nan 0.000 0.448 67 D N 3.004 123.411 120.400 0.012 0.000 2.280 67 D HA -0.216 4.424 4.640 -0.000 0.000 0.206 67 D C 1.029 177.334 176.300 0.009 0.000 0.988 67 D CA 1.836 55.842 54.000 0.010 0.000 0.886 67 D CB -0.192 40.613 40.800 0.009 0.000 0.914 67 D HN 0.643 nan 8.370 nan 0.000 0.473 68 D N -0.372 120.034 120.400 0.010 0.000 2.398 68 D HA 0.021 4.661 4.640 -0.000 0.000 0.210 68 D C 0.407 176.713 176.300 0.010 0.000 1.094 68 D CA -0.396 53.609 54.000 0.009 0.000 0.839 68 D CB 0.006 40.811 40.800 0.007 0.000 0.963 68 D HN 0.011 nan 8.370 nan 0.000 0.506 69 L N 1.467 122.698 121.223 0.013 0.000 2.334 69 L HA 0.384 4.724 4.340 -0.000 0.000 0.277 69 L C 0.156 177.035 176.870 0.016 0.000 1.075 69 L CA -0.334 54.515 54.840 0.015 0.000 0.804 69 L CB 1.431 43.501 42.059 0.018 0.000 1.174 69 L HN 0.041 nan 8.230 nan 0.000 0.438 70 K N 1.893 122.304 120.400 0.018 0.000 2.468 70 K HA 0.487 4.807 4.320 -0.000 0.000 0.252 70 K C -0.859 175.756 176.600 0.024 0.000 0.932 70 K CA -0.889 55.410 56.287 0.019 0.000 0.794 70 K CB 1.932 34.442 32.500 0.016 0.000 1.241 70 K HN 0.185 nan 8.250 nan 0.000 0.428 71 V N 4.630 124.561 119.914 0.028 0.000 2.459 71 V HA -0.084 4.036 4.120 -0.000 0.000 0.255 71 V C 0.928 177.045 176.094 0.038 0.000 1.015 71 V CA 1.016 63.338 62.300 0.037 0.000 1.163 71 V CB -0.971 30.876 31.823 0.040 0.000 1.109 71 V HN 1.020 nan 8.190 nan 0.000 0.473 72 T N 3.747 118.323 114.554 0.038 0.000 2.746 72 T HA 0.002 4.352 4.350 -0.000 0.000 0.267 72 T C 0.731 175.456 174.700 0.040 0.000 1.039 72 T CA 0.926 63.045 62.100 0.032 0.000 1.142 72 T CB 0.053 68.936 68.868 0.026 0.000 0.866 72 T HN 0.509 nan 8.240 nan 0.000 0.444 73 K N 0.142 120.583 120.400 0.068 0.000 2.542 73 K HA 0.701 5.021 4.320 -0.000 0.000 0.259 73 K C -1.659 175.055 176.600 0.190 0.000 0.932 73 K CA -0.941 55.406 56.287 0.100 0.000 0.820 73 K CB 2.794 35.331 32.500 0.063 0.000 1.345 73 K HN 0.206 nan 8.250 nan 0.000 0.432 74 I N 3.082 123.791 120.570 0.232 0.000 2.769 74 I HA 0.776 4.946 4.170 -0.000 0.000 0.298 74 I C -1.863 174.515 176.117 0.435 0.000 1.128 74 I CA -0.608 60.850 61.300 0.263 0.000 1.031 74 I CB 1.521 39.595 38.000 0.123 0.000 1.235 74 I HN 0.542 nan 8.210 nan 0.000 0.423 75 F N 5.996 125.954 119.950 0.012 0.000 2.767 75 F HA 0.609 5.136 4.527 -0.000 0.000 0.317 75 F C -1.801 174.009 175.800 0.016 0.000 1.119 75 F CA -1.210 56.797 58.000 0.011 0.000 0.971 75 F CB -0.163 38.843 39.000 0.010 0.000 1.251 75 F HN 0.419 nan 8.300 nan 0.000 0.450 76 V N -0.716 119.185 119.914 -0.022 0.000 2.914 76 V HA 0.976 5.096 4.120 -0.000 0.000 0.314 76 V C -1.468 174.638 176.094 0.021 0.000 1.084 76 V CA -0.546 61.695 62.300 -0.099 0.000 0.963 76 V CB 2.046 33.824 31.823 -0.076 0.000 1.025 76 V HN 0.874 nan 8.190 nan 0.000 0.432 77 D N 0.590 121.000 120.400 0.018 0.000 2.601 77 D HA 0.421 5.061 4.640 -0.000 0.000 0.230 77 D C -0.914 175.381 176.300 -0.008 0.000 1.106 77 D CA -0.611 53.426 54.000 0.062 0.000 0.873 77 D CB 1.607 42.488 40.800 0.135 0.000 1.515 77 D HN 0.775 nan 8.370 nan 0.000 0.468 78 E N 0.503 120.698 120.200 -0.008 0.000 2.558 78 E HA 0.355 4.705 4.350 -0.000 0.000 0.255 78 E C 0.229 176.759 176.600 -0.116 0.000 0.968 78 E CA 0.111 56.478 56.400 -0.055 0.000 0.939 78 E CB 0.530 30.219 29.700 -0.018 0.000 0.921 78 E HN 0.450 nan 8.360 nan 0.000 0.477 79 G N 3.365 112.028 108.800 -0.228 0.000 2.509 79 G HA2 0.346 4.306 3.960 -0.000 0.000 0.328 79 G HA3 0.346 4.306 3.960 -0.000 0.000 0.328 79 G C -2.530 172.300 174.900 -0.115 0.000 1.194 79 G CA -1.670 43.220 45.100 -0.350 0.000 0.967 79 G HN 0.269 nan 8.290 nan 0.000 0.488 80 P HA 0.051 nan 4.420 nan 0.000 0.250 80 P C 0.193 177.505 177.300 0.020 0.000 1.198 80 P CA 0.073 63.201 63.100 0.047 0.000 1.118 80 P CB -0.196 31.583 31.700 0.133 0.000 1.208 81 S N 4.385 120.084 115.700 -0.001 0.000 2.506 81 S HA 0.156 4.626 4.470 -0.000 0.000 0.291 81 S C 0.549 175.150 174.600 0.001 0.000 1.230 81 S CA -0.573 57.623 58.200 -0.007 0.000 1.107 81 S CB -0.247 62.946 63.200 -0.011 0.000 0.942 81 S HN 0.283 nan 8.310 nan 0.000 0.502 82 M N 3.641 123.241 119.600 -0.000 0.000 2.251 82 M HA 0.109 4.589 4.480 -0.000 0.000 0.343 82 M C 0.660 176.959 176.300 -0.002 0.000 1.245 82 M CA 0.399 55.698 55.300 -0.001 0.000 1.061 82 M CB 0.212 32.810 32.600 -0.004 0.000 1.723 82 M HN 0.484 nan 8.290 nan 0.000 0.449 83 K N 2.760 123.159 120.400 -0.001 0.000 2.098 83 K HA 0.646 4.966 4.320 -0.000 0.000 0.261 83 K C -0.429 176.170 176.600 -0.002 0.000 0.987 83 K CA -0.452 55.834 56.287 -0.001 0.000 0.916 83 K CB 1.803 34.304 32.500 0.001 0.000 1.039 83 K HN 0.576 nan 8.250 nan 0.000 0.455 84 R N 0.354 120.852 120.500 -0.002 0.000 2.902 84 R HA 0.582 4.922 4.340 -0.000 0.000 0.264 84 R C -1.308 174.990 176.300 -0.002 0.000 1.059 84 R CA -0.577 55.521 56.100 -0.003 0.000 0.935 84 R CB 1.223 31.521 30.300 -0.004 0.000 1.325 84 R HN 0.592 nan 8.270 nan 0.000 0.438 85 I N 1.439 122.007 120.570 -0.003 0.000 2.607 85 I HA 0.436 4.606 4.170 -0.000 0.000 0.290 85 I C -1.010 175.106 176.117 -0.002 0.000 1.129 85 I CA -0.724 60.575 61.300 -0.002 0.000 1.042 85 I CB 2.152 40.151 38.000 -0.002 0.000 1.242 85 I HN 0.330 nan 8.210 nan 0.000 0.421 86 M N 7.378 126.977 119.600 -0.002 0.000 2.078 86 M HA 0.453 4.933 4.480 -0.000 0.000 0.320 86 M C -2.686 173.613 176.300 -0.002 0.000 0.969 86 M CA -2.041 53.258 55.300 -0.002 0.000 0.929 86 M CB 1.837 34.436 32.600 -0.003 0.000 1.504 86 M HN 0.089 nan 8.290 nan 0.000 0.419 87 P HA 0.204 nan 4.420 nan 0.000 0.264 87 P C -0.858 176.441 177.300 -0.002 0.000 1.193 87 P CA 0.102 63.201 63.100 -0.002 0.000 0.763 87 P CB 0.571 32.270 31.700 -0.002 0.000 0.810 88 R N 2.446 122.945 120.500 -0.001 0.000 2.854 88 R HA 0.746 5.086 4.340 -0.000 0.000 0.271 88 R C -0.653 175.646 176.300 -0.001 0.000 0.994 88 R CA -1.082 55.017 56.100 -0.001 0.000 0.945 88 R CB 1.101 31.400 30.300 -0.001 0.000 1.194 88 R HN 0.476 nan 8.270 nan 0.000 0.476 89 A N 1.933 124.752 122.820 -0.001 0.000 2.583 89 A HA 0.114 4.434 4.320 -0.000 0.000 0.231 89 A C -0.455 177.128 177.584 -0.001 0.000 1.065 89 A CA 0.743 52.779 52.037 -0.001 0.000 0.760 89 A CB -0.223 18.776 19.000 -0.001 0.000 1.001 89 A HN 0.776 nan 8.150 nan 0.000 0.509 90 K N 0.438 120.838 120.400 -0.001 0.000 3.096 90 K HA -0.236 4.084 4.320 -0.000 0.000 0.266 90 K C 1.079 177.679 176.600 -0.001 0.000 1.043 90 K CA 0.835 57.121 56.287 -0.001 0.000 0.758 90 K CB -2.326 30.174 32.500 -0.001 0.000 1.260 90 K HN 2.372 nan 8.250 nan 0.000 0.481 91 G N -0.228 108.572 108.800 -0.001 0.000 2.353 91 G HA2 -0.436 3.524 3.960 -0.000 0.000 0.258 91 G HA3 -0.436 3.524 3.960 -0.000 0.000 0.258 91 G C 0.375 175.274 174.900 -0.001 0.000 1.013 91 G CA 0.945 46.044 45.100 -0.001 0.000 0.622 91 G HN 0.431 nan 8.290 nan 0.000 0.535 92 R N 0.962 121.462 120.500 -0.001 0.000 2.758 92 R HA 0.504 4.844 4.340 -0.000 0.000 0.263 92 R C 0.651 176.950 176.300 -0.001 0.000 1.010 92 R CA 0.964 57.064 56.100 -0.001 0.000 1.114 92 R CB 0.389 30.688 30.300 -0.001 0.000 0.985 92 R HN 0.873 nan 8.270 nan 0.000 0.439 93 A N 1.373 124.193 122.820 -0.001 0.000 2.430 93 A HA 0.605 4.925 4.320 -0.000 0.000 0.300 93 A C -1.351 176.232 177.584 -0.001 0.000 1.124 93 A CA -0.802 51.235 52.037 -0.001 0.000 0.766 93 A CB 1.509 20.508 19.000 -0.001 0.000 1.328 93 A HN 0.609 nan 8.150 nan 0.000 0.424 94 D N -0.615 119.785 120.400 -0.001 0.000 2.732 94 D HA 0.415 5.055 4.640 -0.000 0.000 0.229 94 D C 0.759 177.058 176.300 -0.001 0.000 1.152 94 D CA -0.589 53.410 54.000 -0.001 0.000 0.854 94 D CB 2.187 42.986 40.800 -0.002 0.000 1.590 94 D HN 0.451 nan 8.370 nan 0.000 0.468 95 R N 1.518 122.017 120.500 -0.001 0.000 2.115 95 R HA -0.062 4.278 4.340 -0.000 0.000 0.239 95 R C 0.658 176.956 176.300 -0.002 0.000 1.133 95 R CA 0.967 57.066 56.100 -0.001 0.000 0.935 95 R CB -0.728 29.571 30.300 -0.001 0.000 0.853 95 R HN 0.748 nan 8.270 nan 0.000 0.433 96 I N 0.194 120.763 120.570 -0.003 0.000 7.658 96 I HA -0.291 3.879 4.170 -0.000 0.000 0.126 96 I C -1.577 174.537 176.117 -0.004 0.000 1.662 96 I CA 0.095 61.392 61.300 -0.004 0.000 2.297 96 I CB 0.056 38.054 38.000 -0.004 0.000 3.355 96 I HN 0.074 nan 8.210 nan 0.000 0.241 97 L N 9.152 130.372 121.223 -0.005 0.000 2.334 97 L HA 0.498 4.838 4.340 -0.000 0.000 0.276 97 L C 0.101 176.966 176.870 -0.009 0.000 1.014 97 L CA -0.095 54.741 54.840 -0.006 0.000 0.815 97 L CB 1.641 43.697 42.059 -0.006 0.000 1.268 97 L HN 0.375 nan 8.230 nan 0.000 0.428 98 K N 4.290 124.685 120.400 -0.009 0.000 2.360 98 K HA 0.308 4.628 4.320 -0.000 0.000 0.235 98 K C -0.554 176.036 176.600 -0.016 0.000 1.077 98 K CA -0.516 55.764 56.287 -0.012 0.000 1.035 98 K CB 0.449 32.943 32.500 -0.010 0.000 1.623 98 K HN 0.495 nan 8.250 nan 0.000 0.462 99 R N 0.746 121.232 120.500 -0.022 0.000 2.537 99 R HA 0.095 4.435 4.340 -0.000 0.000 0.280 99 R C 0.299 176.569 176.300 -0.050 0.000 1.058 99 R CA -0.138 55.942 56.100 -0.033 0.000 1.057 99 R CB -0.108 30.172 30.300 -0.034 0.000 0.973 99 R HN 0.268 nan 8.270 nan 0.000 0.438 100 T N -0.768 113.745 114.554 -0.068 0.000 2.937 100 T HA 0.607 4.957 4.350 -0.000 0.000 0.283 100 T C -0.022 174.562 174.700 -0.193 0.000 1.012 100 T CA -0.803 61.233 62.100 -0.106 0.000 0.997 100 T CB 1.659 70.488 68.868 -0.065 0.000 1.136 100 T HN 0.720 nan 8.240 nan 0.000 0.551 101 S N -0.580 114.961 115.700 -0.265 0.000 2.618 101 S HA 0.509 4.979 4.470 -0.000 0.000 0.277 101 S C -1.455 172.908 174.600 -0.395 0.000 1.138 101 S CA -1.073 56.942 58.200 -0.308 0.000 0.844 101 S CB 1.160 64.250 63.200 -0.183 0.000 1.127 101 S HN 0.819 nan 8.310 nan 0.000 0.474 102 H N 1.081 120.054 119.070 -0.161 0.000 2.643 102 H HA 0.429 4.985 4.556 -0.000 0.000 0.259 102 H C -0.627 174.567 175.328 -0.224 0.000 1.298 102 H CA -0.649 55.285 56.048 -0.190 0.000 1.301 102 H CB 0.056 29.708 29.762 -0.183 0.000 1.422 102 H HN 0.500 nan 8.280 nan 0.000 0.521 103 I N 3.106 123.618 120.570 -0.098 0.000 2.494 103 I HA -0.014 4.156 4.170 -0.000 0.000 0.289 103 I C 0.325 176.334 176.117 -0.179 0.000 1.106 103 I CA 0.561 61.776 61.300 -0.142 0.000 1.369 103 I CB 0.281 38.217 38.000 -0.107 0.000 1.410 103 I HN 0.270 nan 8.210 nan 0.000 0.523 104 T N 6.130 120.454 114.554 -0.383 0.000 2.770 104 T HA 0.487 4.837 4.350 -0.000 0.000 0.283 104 T C -0.125 174.415 174.700 -0.268 0.000 0.988 104 T CA -0.530 61.293 62.100 -0.462 0.000 0.957 104 T CB 1.601 69.810 68.868 -1.098 0.000 0.930 104 T HN 0.156 nan 8.240 nan 0.000 0.443 105 V N 3.590 123.451 119.914 -0.087 0.000 2.513 105 V HA 0.615 4.735 4.120 -0.000 0.000 0.299 105 V C -0.361 175.767 176.094 0.057 0.000 1.035 105 V CA -0.768 61.536 62.300 0.007 0.000 0.889 105 V CB 1.994 33.825 31.823 0.013 0.000 0.988 105 V HN 0.709 nan 8.190 nan 0.000 0.440 106 V N 4.962 124.932 119.914 0.094 0.000 2.445 106 V HA 0.363 4.483 4.120 -0.000 0.000 0.283 106 V C -0.330 175.804 176.094 0.066 0.000 1.014 106 V CA -0.509 61.848 62.300 0.094 0.000 0.852 106 V CB 1.717 33.624 31.823 0.139 0.000 1.021 106 V HN 0.633 nan 8.190 nan 0.000 0.435 107 V N 4.556 124.499 119.914 0.049 0.000 2.532 107 V HA 0.901 5.021 4.120 -0.000 0.000 0.295 107 V C 0.066 176.179 176.094 0.032 0.000 1.041 107 V CA 0.491 62.813 62.300 0.038 0.000 0.926 107 V CB 2.057 33.899 31.823 0.032 0.000 0.992 107 V HN 0.957 nan 8.190 nan 0.000 0.457 108 S N 3.090 118.806 115.700 0.026 0.000 2.685 108 S HA 0.474 4.944 4.470 -0.000 0.000 0.282 108 S C 0.096 174.706 174.600 0.016 0.000 1.159 108 S CA -0.074 58.139 58.200 0.020 0.000 0.833 108 S CB 1.921 65.132 63.200 0.019 0.000 1.151 108 S HN 0.833 nan 8.310 nan 0.000 0.485 109 D N 0.916 121.323 120.400 0.012 0.000 2.113 109 D HA 0.162 4.802 4.640 -0.000 0.000 0.206 109 D C 1.107 177.412 176.300 0.009 0.000 0.979 109 D CA 0.972 54.978 54.000 0.010 0.000 0.862 109 D CB -0.152 40.652 40.800 0.007 0.000 1.013 109 D HN 0.478 nan 8.370 nan 0.000 0.455 110 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 0.006 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