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 3l7h_1_B DATA FIRST_RESID 1 DATA SEQUENCE MSQEVEETLK RIQSHKGVVG TIVVNNEGIP VKSTLDNTTT VQYAGLMSQL DATA SEQUENCE ADKARSVVRD LDPSNDMTFL RVRSKKHEIM VAPDKDFILI VIQN 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 0.000 176.248 176.300 -0.087 0.000 1.140 1 M CA 0.000 55.280 55.300 -0.033 0.000 0.988 1 M CB 0.000 32.442 32.600 -0.264 0.000 1.302 2 S N 1.477 117.118 115.700 -0.099 0.000 2.737 2 S HA -0.040 4.431 4.470 0.002 0.000 0.315 2 S C 0.841 175.382 174.600 -0.099 0.000 1.236 2 S CA 0.834 59.010 58.200 -0.040 0.000 1.093 2 S CB 0.496 63.721 63.200 0.043 0.000 0.832 2 S HN 0.915 nan 8.310 nan 0.000 0.507 3 Q N 3.556 123.327 119.800 -0.048 0.000 2.096 3 Q HA -0.203 4.139 4.340 0.002 0.000 0.204 3 Q C 1.760 177.731 176.000 -0.048 0.000 0.982 3 Q CA 2.022 57.796 55.803 -0.048 0.000 0.850 3 Q CB -0.140 28.583 28.738 -0.025 0.000 0.901 3 Q HN 0.943 nan 8.270 nan 0.000 0.422 4 E N -0.584 119.599 120.200 -0.029 0.000 2.048 4 E HA -0.231 4.120 4.350 0.002 0.000 0.202 4 E C 2.031 178.608 176.600 -0.038 0.000 1.021 4 E CA 1.966 58.354 56.400 -0.020 0.000 0.825 4 E CB -0.050 29.651 29.700 0.002 0.000 0.756 4 E HN 0.261 nan 8.360 nan 0.000 0.454 5 V N 1.046 120.917 119.914 -0.071 0.000 2.343 5 V HA -0.237 3.885 4.120 0.002 0.000 0.247 5 V C 2.260 178.278 176.094 -0.127 0.000 1.051 5 V CA 1.844 64.080 62.300 -0.107 0.000 1.036 5 V CB -0.496 31.204 31.823 -0.204 0.000 0.654 5 V HN 0.277 nan 8.190 nan 0.000 0.451 6 E N -0.055 120.053 120.200 -0.153 0.000 2.153 6 E HA -0.236 4.115 4.350 0.002 0.000 0.194 6 E C 2.234 178.793 176.600 -0.067 0.000 0.988 6 E CA 1.218 57.546 56.400 -0.122 0.000 0.811 6 E CB 0.020 29.646 29.700 -0.123 0.000 0.746 6 E HN 0.705 nan 8.360 nan 0.000 0.466 7 E N -0.474 119.697 120.200 -0.050 0.000 2.051 7 E HA -0.147 4.204 4.350 0.002 0.000 0.192 7 E C 2.084 178.675 176.600 -0.016 0.000 0.991 7 E CA 1.522 57.905 56.400 -0.027 0.000 0.799 7 E CB -0.016 29.673 29.700 -0.018 0.000 0.748 7 E HN 0.152 nan 8.360 nan 0.000 0.449 8 T N 1.622 116.167 114.554 -0.014 0.000 2.684 8 T HA -0.181 4.170 4.350 0.002 0.000 0.267 8 T C 1.863 176.566 174.700 0.006 0.000 1.036 8 T CA 1.174 63.278 62.100 0.006 0.000 1.148 8 T CB -0.279 68.595 68.868 0.010 0.000 0.863 8 T HN 0.068 nan 8.240 nan 0.000 0.436 9 L N 1.340 122.552 121.223 -0.018 0.000 1.976 9 L HA -0.100 4.241 4.340 0.002 0.000 0.209 9 L C 2.228 179.092 176.870 -0.011 0.000 1.071 9 L CA 1.866 56.694 54.840 -0.020 0.000 0.746 9 L CB -0.499 41.528 42.059 -0.053 0.000 0.890 9 L HN -0.062 nan 8.230 nan 0.000 0.432 10 K N 0.227 120.616 120.400 -0.019 0.000 2.059 10 K HA -0.225 4.096 4.320 0.002 0.000 0.212 10 K C 2.210 178.812 176.600 0.003 0.000 1.050 10 K CA 2.037 58.318 56.287 -0.011 0.000 0.927 10 K CB -0.680 31.809 32.500 -0.017 0.000 0.714 10 K HN 0.464 nan 8.250 nan 0.000 0.447 11 R N 0.268 120.774 120.500 0.010 0.000 2.081 11 R HA -0.024 4.317 4.340 0.002 0.000 0.235 11 R C 2.580 178.912 176.300 0.054 0.000 1.131 11 R CA 1.277 57.392 56.100 0.025 0.000 0.960 11 R CB -0.460 29.858 30.300 0.029 0.000 0.856 11 R HN 0.170 nan 8.270 nan 0.000 0.436 12 I N 1.017 121.619 120.570 0.054 0.000 2.286 12 I HA -0.284 3.887 4.170 0.002 0.000 0.248 12 I C 2.292 178.448 176.117 0.064 0.000 1.115 12 I CA 1.411 62.752 61.300 0.068 0.000 1.392 12 I CB -0.186 37.840 38.000 0.043 0.000 1.065 12 I HN 0.209 nan 8.210 nan 0.000 0.418 13 Q N -0.025 119.795 119.800 0.033 0.000 2.291 13 Q HA -0.120 4.222 4.340 0.002 0.000 0.205 13 Q C 1.777 177.795 176.000 0.031 0.000 0.970 13 Q CA 1.568 57.383 55.803 0.020 0.000 0.876 13 Q CB -0.029 28.708 28.738 -0.001 0.000 0.935 13 Q HN 0.569 nan 8.270 nan 0.000 0.455 14 S N -0.943 114.781 115.700 0.039 0.000 2.572 14 S HA 0.063 4.534 4.470 0.002 0.000 0.228 14 S C 0.140 174.760 174.600 0.033 0.000 0.963 14 S CA -0.536 57.677 58.200 0.022 0.000 0.939 14 S CB 0.139 63.338 63.200 -0.002 0.000 0.804 14 S HN 0.233 nan 8.310 nan 0.000 0.480 15 H N 2.583 121.646 119.070 -0.012 0.000 2.580 15 H HA 0.418 4.975 4.556 0.002 0.000 0.322 15 H C -0.161 175.161 175.328 -0.011 0.000 1.082 15 H CA -0.153 55.888 56.048 -0.011 0.000 1.383 15 H CB 0.721 30.477 29.762 -0.011 0.000 1.450 15 H HN 0.237 nan 8.280 nan 0.000 0.505 16 K N 1.803 122.328 120.400 0.209 0.000 2.489 16 K HA 0.084 4.406 4.320 0.002 0.000 0.278 16 K C 1.059 177.764 176.600 0.175 0.000 1.000 16 K CA 1.290 57.667 56.287 0.150 0.000 1.012 16 K CB 0.317 32.873 32.500 0.093 0.000 0.903 16 K HN 0.956 nan 8.250 nan 0.000 0.485 17 G N 1.060 109.908 108.800 0.081 0.000 2.268 17 G HA2 -0.262 3.700 3.960 0.002 0.000 0.240 17 G HA3 -0.262 3.700 3.960 0.002 0.000 0.240 17 G C 0.039 174.949 174.900 0.017 0.000 1.010 17 G CA -0.025 45.100 45.100 0.043 0.000 0.618 17 G HN 0.464 nan 8.290 nan 0.000 0.516 18 V N 2.600 122.528 119.914 0.023 0.000 2.479 18 V HA 0.328 4.449 4.120 0.002 0.000 0.281 18 V C 1.845 177.931 176.094 -0.013 0.000 1.031 18 V CA 0.592 62.888 62.300 -0.006 0.000 1.038 18 V CB 1.318 33.145 31.823 0.006 0.000 0.981 18 V HN 0.962 nan 8.190 nan 0.000 0.478 19 V N 1.914 121.807 119.914 -0.035 0.000 3.565 19 V HA 0.652 4.773 4.120 0.002 0.000 0.260 19 V C 0.786 176.835 176.094 -0.076 0.000 1.231 19 V CA 0.728 63.002 62.300 -0.044 0.000 1.100 19 V CB 0.029 31.829 31.823 -0.037 0.000 0.807 19 V HN 0.903 nan 8.190 nan 0.000 0.454 20 G N 0.135 108.878 108.800 -0.095 0.000 2.702 20 G HA2 0.588 4.550 3.960 0.002 0.000 0.296 20 G HA3 0.588 4.550 3.960 0.002 0.000 0.296 20 G C -0.866 173.971 174.900 -0.106 0.000 1.463 20 G CA 0.222 45.248 45.100 -0.123 0.000 0.890 20 G HN 0.557 nan 8.290 nan 0.000 0.534 21 T N -1.570 112.932 114.554 -0.086 0.000 2.896 21 T HA 0.829 5.180 4.350 0.002 0.000 0.297 21 T C -0.761 173.907 174.700 -0.054 0.000 1.108 21 T CA -0.794 61.270 62.100 -0.061 0.000 1.004 21 T CB 2.023 70.869 68.868 -0.036 0.000 1.159 21 T HN 0.651 nan 8.240 nan 0.000 0.499 22 I N 0.748 121.301 120.570 -0.029 0.000 2.752 22 I HA 0.563 4.735 4.170 0.002 0.000 0.295 22 I C -1.152 174.972 176.117 0.011 0.000 1.219 22 I CA -1.317 59.977 61.300 -0.010 0.000 1.030 22 I CB 2.730 40.733 38.000 0.005 0.000 1.259 22 I HN 0.493 nan 8.210 nan 0.000 0.423 23 V N 5.739 125.662 119.914 0.015 0.000 2.495 23 V HA 0.567 4.689 4.120 0.002 0.000 0.298 23 V C -0.305 175.854 176.094 0.108 0.000 1.031 23 V CA -0.701 61.625 62.300 0.043 0.000 0.871 23 V CB 1.982 33.784 31.823 -0.034 0.000 0.988 23 V HN 0.414 nan 8.190 nan 0.000 0.432 24 V N 4.154 124.168 119.914 0.166 0.000 2.680 24 V HA 0.500 4.621 4.120 0.002 0.000 0.309 24 V C -0.032 176.196 176.094 0.223 0.000 1.052 24 V CA -0.887 61.505 62.300 0.153 0.000 0.908 24 V CB 2.121 33.998 31.823 0.090 0.000 1.001 24 V HN 1.058 nan 8.190 nan 0.000 0.431 25 N N 2.862 121.647 118.700 0.142 0.000 2.364 25 N HA 0.091 4.833 4.740 0.002 0.000 0.264 25 N C 0.663 176.105 175.510 -0.112 0.000 1.263 25 N CA -0.333 52.687 53.050 -0.050 0.000 0.959 25 N CB -0.002 38.444 38.487 -0.068 0.000 1.204 25 N HN 0.619 nan 8.380 nan 0.000 0.550 26 N N -1.233 117.338 118.700 -0.214 0.000 2.571 26 N HA -0.115 4.627 4.740 0.002 0.000 0.189 26 N C -0.128 175.332 175.510 -0.084 0.000 1.154 26 N CA 0.731 53.696 53.050 -0.142 0.000 0.907 26 N CB -0.352 38.031 38.487 -0.173 0.000 0.977 26 N HN 0.763 nan 8.380 nan 0.000 0.449 27 E N -0.727 119.432 120.200 -0.068 0.000 2.444 27 E HA 0.220 4.571 4.350 0.002 0.000 0.191 27 E C 0.563 177.153 176.600 -0.018 0.000 1.041 27 E CA 0.112 56.490 56.400 -0.037 0.000 0.883 27 E CB -0.075 29.606 29.700 -0.032 0.000 1.024 27 E HN 0.475 nan 8.360 nan 0.000 0.470 28 G N 1.754 110.547 108.800 -0.012 0.000 2.179 28 G HA2 -0.309 3.653 3.960 0.002 0.000 0.260 28 G HA3 -0.309 3.653 3.960 0.002 0.000 0.260 28 G C 0.283 175.196 174.900 0.021 0.000 0.977 28 G CA -0.060 45.044 45.100 0.007 0.000 0.641 28 G HN 0.261 nan 8.290 nan 0.000 0.533 29 I N 2.585 123.168 120.570 0.022 0.000 2.471 29 I HA 0.286 4.457 4.170 0.002 0.000 0.286 29 I C -1.799 174.352 176.117 0.056 0.000 1.079 29 I CA -2.094 59.226 61.300 0.033 0.000 1.398 29 I CB 1.003 39.019 38.000 0.027 0.000 1.403 29 I HN -0.137 nan 8.210 nan 0.000 0.530 30 P HA -0.029 nan 4.420 nan 0.000 0.267 30 P C 0.635 177.974 177.300 0.065 0.000 1.205 30 P CA 0.025 63.161 63.100 0.060 0.000 0.765 30 P CB 0.772 32.499 31.700 0.045 0.000 0.828 31 V N 0.362 120.324 119.914 0.081 0.000 3.570 31 V HA 0.353 4.474 4.120 0.002 0.000 0.257 31 V C 0.355 176.463 176.094 0.024 0.000 1.272 31 V CA 0.875 63.219 62.300 0.073 0.000 1.079 31 V CB -0.222 31.689 31.823 0.147 0.000 0.829 31 V HN 0.243 nan 8.190 nan 0.000 0.454 32 K N 0.603 121.008 120.400 0.008 0.000 2.527 32 K HA 0.791 5.112 4.320 0.002 0.000 0.260 32 K C -1.296 175.297 176.600 -0.011 0.000 0.937 32 K CA 0.089 56.367 56.287 -0.015 0.000 0.826 32 K CB 2.360 34.833 32.500 -0.045 0.000 1.359 32 K HN 0.302 nan 8.250 nan 0.000 0.434 33 S N -0.498 115.191 115.700 -0.017 0.000 2.552 33 S HA 0.302 4.774 4.470 0.002 0.000 0.272 33 S C 0.048 174.629 174.600 -0.032 0.000 1.150 33 S CA -0.219 57.966 58.200 -0.024 0.000 0.849 33 S CB 1.098 64.289 63.200 -0.015 0.000 1.113 33 S HN 0.628 nan 8.310 nan 0.000 0.458 34 T N 1.469 115.994 114.554 -0.047 0.000 3.069 34 T HA 0.422 4.773 4.350 0.002 0.000 0.252 34 T C 0.481 175.149 174.700 -0.054 0.000 1.053 34 T CA -0.059 62.013 62.100 -0.048 0.000 0.964 34 T CB -0.478 68.357 68.868 -0.055 0.000 1.005 34 T HN 0.416 nan 8.240 nan 0.000 0.532 35 L N 2.273 123.460 121.223 -0.059 0.000 2.332 35 L HA 0.510 4.851 4.340 0.002 0.000 0.269 35 L C 0.330 177.182 176.870 -0.029 0.000 1.016 35 L CA -1.429 53.374 54.840 -0.062 0.000 0.809 35 L CB 1.117 43.113 42.059 -0.106 0.000 1.280 35 L HN 0.318 nan 8.230 nan 0.000 0.447 36 D N -0.161 120.229 120.400 -0.017 0.000 2.363 36 D HA -0.080 4.562 4.640 0.002 0.000 0.240 36 D C 0.298 176.604 176.300 0.010 0.000 1.236 36 D CA -0.330 53.669 54.000 -0.001 0.000 0.927 36 D CB 1.024 41.827 40.800 0.005 0.000 1.150 36 D HN 0.524 nan 8.370 nan 0.000 0.458 37 N N -0.169 118.539 118.700 0.014 0.000 2.084 37 N HA -0.195 4.547 4.740 0.002 0.000 0.190 37 N C 1.876 177.405 175.510 0.032 0.000 1.030 37 N CA 2.851 55.914 53.050 0.021 0.000 0.849 37 N CB -0.388 38.110 38.487 0.018 0.000 1.012 37 N HN 0.635 nan 8.380 nan 0.000 0.423 38 T N -3.798 110.776 114.554 0.033 0.000 2.867 38 T HA -0.058 4.293 4.350 0.002 0.000 0.268 38 T C 1.882 176.622 174.700 0.067 0.000 1.057 38 T CA 1.661 63.786 62.100 0.042 0.000 1.136 38 T CB -0.970 67.919 68.868 0.035 0.000 0.874 38 T HN 0.074 nan 8.240 nan 0.000 0.466 39 T N 1.955 116.555 114.554 0.076 0.000 2.777 39 T HA -0.071 4.280 4.350 0.002 0.000 0.266 39 T C 2.229 177.036 174.700 0.179 0.000 1.040 39 T CA 1.719 63.901 62.100 0.136 0.000 1.141 39 T CB -0.831 68.091 68.868 0.089 0.000 0.868 39 T HN 0.478 nan 8.240 nan 0.000 0.444 40 T N 1.907 116.517 114.554 0.094 0.000 2.746 40 T HA -0.065 4.287 4.350 0.002 0.000 0.267 40 T C 2.200 176.965 174.700 0.109 0.000 1.039 40 T CA 0.827 62.978 62.100 0.084 0.000 1.142 40 T CB -0.527 68.364 68.868 0.039 0.000 0.866 40 T HN 0.128 nan 8.240 nan 0.000 0.444 41 V N 1.695 121.657 119.914 0.082 0.000 2.332 41 V HA -0.255 3.866 4.120 0.002 0.000 0.248 41 V C 2.645 178.780 176.094 0.068 0.000 1.055 41 V CA 2.072 64.410 62.300 0.064 0.000 1.038 41 V CB -0.688 31.161 31.823 0.044 0.000 0.651 41 V HN 0.538 nan 8.190 nan 0.000 0.450 42 Q N -1.069 118.782 119.800 0.084 0.000 2.020 42 Q HA -0.233 4.109 4.340 0.002 0.000 0.202 42 Q C 2.284 178.286 176.000 0.003 0.000 0.982 42 Q CA 2.185 58.008 55.803 0.034 0.000 0.838 42 Q CB -0.286 28.465 28.738 0.022 0.000 0.899 42 Q HN 0.676 nan 8.270 nan 0.000 0.423 43 Y N 0.270 120.572 120.300 0.003 0.000 2.145 43 Y HA -0.162 4.389 4.550 0.002 0.000 0.286 43 Y C 2.498 178.399 175.900 0.002 0.000 1.145 43 Y CA 1.284 59.382 58.100 -0.003 0.000 1.148 43 Y CB -0.642 37.808 38.460 -0.017 0.000 0.981 43 Y HN 0.320 nan 8.280 nan 0.000 0.507 44 A N 0.053 122.975 122.820 0.170 0.000 1.892 44 A HA -0.196 4.126 4.320 0.002 0.000 0.218 44 A C 2.566 180.186 177.584 0.061 0.000 1.188 44 A CA 2.153 54.249 52.037 0.097 0.000 0.631 44 A CB -1.532 17.513 19.000 0.075 0.000 0.822 44 A HN 0.486 nan 8.150 nan 0.000 0.447 45 G N -0.753 108.073 108.800 0.042 0.000 2.394 45 G HA2 -0.024 3.938 3.960 0.002 0.000 0.215 45 G HA3 -0.024 3.938 3.960 0.002 0.000 0.215 45 G C 1.578 176.481 174.900 0.004 0.000 1.165 45 G CA 0.865 45.977 45.100 0.019 0.000 0.784 45 G HN 0.409 nan 8.290 nan 0.000 0.535 46 L N 0.083 121.297 121.223 -0.016 0.000 2.056 46 L HA -0.018 4.323 4.340 0.002 0.000 0.207 46 L C 2.994 179.856 176.870 -0.013 0.000 1.078 46 L CA 0.625 55.444 54.840 -0.036 0.000 0.749 46 L CB -0.265 41.739 42.059 -0.092 0.000 0.901 46 L HN 0.119 nan 8.230 nan 0.000 0.433 47 M N -0.823 118.782 119.600 0.009 0.000 2.175 47 M HA -0.120 4.362 4.480 0.002 0.000 0.264 47 M C 2.498 178.817 176.300 0.031 0.000 1.063 47 M CA 1.368 56.689 55.300 0.034 0.000 1.119 47 M CB -1.183 31.459 32.600 0.071 0.000 1.377 47 M HN 0.123 nan 8.290 nan 0.000 0.415 48 S N 0.343 116.060 115.700 0.029 0.000 2.382 48 S HA -0.164 4.307 4.470 0.002 0.000 0.228 48 S C 1.913 176.521 174.600 0.012 0.000 1.027 48 S CA 1.045 59.258 58.200 0.021 0.000 0.991 48 S CB -0.236 62.976 63.200 0.020 0.000 0.823 48 S HN 0.523 nan 8.310 nan 0.000 0.469 49 Q N 0.198 120.003 119.800 0.007 0.000 2.030 49 Q HA -0.130 4.212 4.340 0.002 0.000 0.204 49 Q C 2.267 178.270 176.000 0.005 0.000 0.986 49 Q CA 1.325 57.129 55.803 0.003 0.000 0.843 49 Q CB -0.337 28.399 28.738 -0.003 0.000 0.904 49 Q HN 0.336 nan 8.270 nan 0.000 0.420 50 L N 0.519 121.747 121.223 0.009 0.000 2.046 50 L HA -0.137 4.204 4.340 0.002 0.000 0.208 50 L C 2.173 179.053 176.870 0.018 0.000 1.077 50 L CA 2.062 56.910 54.840 0.013 0.000 0.747 50 L CB -0.876 41.194 42.059 0.018 0.000 0.896 50 L HN 0.163 nan 8.230 nan 0.000 0.432 51 A N -0.888 121.945 122.820 0.021 0.000 1.940 51 A HA -0.321 4.000 4.320 0.002 0.000 0.219 51 A C 2.086 179.675 177.584 0.009 0.000 1.176 51 A CA 2.065 54.113 52.037 0.019 0.000 0.631 51 A CB -1.015 17.997 19.000 0.019 0.000 0.814 51 A HN 0.606 nan 8.150 nan 0.000 0.446 52 D N -0.903 119.501 120.400 0.006 0.000 2.117 52 D HA -0.178 4.463 4.640 0.002 0.000 0.198 52 D C 1.959 178.261 176.300 0.002 0.000 0.982 52 D CA 1.640 55.640 54.000 0.001 0.000 0.828 52 D CB -0.028 40.771 40.800 -0.001 0.000 0.967 52 D HN 0.319 nan 8.370 nan 0.000 0.464 53 K N 0.393 120.795 120.400 0.005 0.000 2.057 53 K HA 0.068 4.390 4.320 0.002 0.000 0.206 53 K C 1.841 178.445 176.600 0.008 0.000 1.050 53 K CA 1.390 57.680 56.287 0.005 0.000 0.935 53 K CB -0.670 31.833 32.500 0.005 0.000 0.715 53 K HN 0.126 nan 8.250 nan 0.000 0.439 54 A N 0.922 123.749 122.820 0.012 0.000 1.883 54 A HA -0.202 4.119 4.320 0.002 0.000 0.217 54 A C 2.280 179.870 177.584 0.010 0.000 1.186 54 A CA 1.913 53.959 52.037 0.015 0.000 0.624 54 A CB -0.642 18.373 19.000 0.025 0.000 0.822 54 A HN 0.395 nan 8.150 nan 0.000 0.444 55 R N -0.004 120.499 120.500 0.004 0.000 2.083 55 R HA -0.159 4.183 4.340 0.002 0.000 0.237 55 R C 2.651 178.951 176.300 -0.001 0.000 1.137 55 R CA 2.106 58.205 56.100 -0.002 0.000 0.951 55 R CB -0.272 30.023 30.300 -0.008 0.000 0.851 55 R HN 0.719 nan 8.270 nan 0.000 0.434 56 S N -0.632 115.068 115.700 -0.001 0.000 2.387 56 S HA -0.064 4.407 4.470 0.002 0.000 0.226 56 S C 2.074 176.675 174.600 0.001 0.000 1.026 56 S CA 1.098 59.297 58.200 -0.001 0.000 0.972 56 S CB -0.402 62.797 63.200 -0.002 0.000 0.814 56 S HN 0.131 nan 8.310 nan 0.000 0.477 57 V N 1.922 121.839 119.914 0.004 0.000 2.287 57 V HA -0.161 3.960 4.120 0.002 0.000 0.248 57 V C 2.706 178.804 176.094 0.006 0.000 1.053 57 V CA 1.827 64.131 62.300 0.006 0.000 1.027 57 V CB -0.802 31.026 31.823 0.008 0.000 0.646 57 V HN 0.476 nan 8.190 nan 0.000 0.447 58 V N -0.301 119.618 119.914 0.007 0.000 2.332 58 V HA -0.243 3.878 4.120 0.002 0.000 0.248 58 V C 2.673 178.769 176.094 0.004 0.000 1.055 58 V CA 1.892 64.197 62.300 0.007 0.000 1.038 58 V CB -0.776 31.052 31.823 0.008 0.000 0.651 58 V HN 0.431 nan 8.190 nan 0.000 0.450 59 R N -0.173 120.327 120.500 0.001 0.000 2.115 59 R HA -0.097 4.245 4.340 0.002 0.000 0.226 59 R C 1.980 178.280 176.300 0.000 0.000 1.100 59 R CA 1.222 57.322 56.100 -0.000 0.000 0.980 59 R CB -0.777 29.521 30.300 -0.003 0.000 0.875 59 R HN 0.528 nan 8.270 nan 0.000 0.445 60 D N 0.711 121.112 120.400 0.001 0.000 2.117 60 D HA -0.094 4.547 4.640 0.002 0.000 0.197 60 D C 2.050 178.351 176.300 0.002 0.000 0.987 60 D CA 0.873 54.873 54.000 0.001 0.000 0.829 60 D CB -0.083 40.718 40.800 0.002 0.000 0.961 60 D HN 0.144 nan 8.370 nan 0.000 0.460 61 L N -0.475 120.750 121.223 0.004 0.000 2.109 61 L HA -0.043 4.299 4.340 0.002 0.000 0.207 61 L C 0.485 177.358 176.870 0.004 0.000 1.086 61 L CA 0.752 55.594 54.840 0.005 0.000 0.760 61 L CB 0.149 42.212 42.059 0.006 0.000 0.910 61 L HN -0.058 nan 8.230 nan 0.000 0.437 62 D N -1.425 118.978 120.400 0.004 0.000 2.452 62 D HA 0.126 4.768 4.640 0.002 0.000 0.226 62 D C -2.195 174.106 176.300 0.002 0.000 1.366 62 D CA -1.546 52.456 54.000 0.003 0.000 0.986 62 D CB 1.643 42.446 40.800 0.005 0.000 1.420 62 D HN -0.244 nan 8.370 nan 0.000 0.583 63 P HA -0.060 nan 4.420 nan 0.000 0.230 63 P C 0.881 178.179 177.300 -0.002 0.000 1.158 63 P CA 0.629 63.728 63.100 -0.001 0.000 0.769 63 P CB 0.200 31.899 31.700 -0.001 0.000 0.807 64 S N -3.210 112.489 115.700 -0.001 0.000 2.556 64 S HA 0.095 4.566 4.470 0.002 0.000 0.216 64 S C 0.891 175.491 174.600 -0.001 0.000 0.970 64 S CA -0.407 57.792 58.200 -0.001 0.000 0.912 64 S CB -0.633 62.567 63.200 0.000 0.000 0.790 64 S HN -0.033 nan 8.310 nan 0.000 0.504 65 N N 1.976 120.676 118.700 0.000 0.000 2.495 65 N HA 0.401 5.143 4.740 0.002 0.000 0.280 65 N C -1.530 173.979 175.510 -0.002 0.000 1.168 65 N CA -0.119 52.932 53.050 0.002 0.000 0.978 65 N CB 1.028 39.518 38.487 0.005 0.000 1.191 65 N HN 0.160 nan 8.380 nan 0.000 0.497 66 D N 1.161 121.559 120.400 -0.004 0.000 2.819 66 D HA 0.118 4.759 4.640 0.002 0.000 0.232 66 D C -0.253 176.040 176.300 -0.012 0.000 1.160 66 D CA -0.455 53.539 54.000 -0.011 0.000 0.858 66 D CB 1.898 42.687 40.800 -0.019 0.000 1.610 66 D HN 0.381 nan 8.370 nan 0.000 0.481 67 M N 1.755 121.346 119.600 -0.015 0.000 2.228 67 M HA 0.060 4.542 4.480 0.002 0.000 0.351 67 M C 0.892 177.161 176.300 -0.051 0.000 1.233 67 M CA 0.542 55.834 55.300 -0.012 0.000 1.129 67 M CB 0.938 33.534 32.600 -0.007 0.000 1.604 67 M HN 0.537 nan 8.290 nan 0.000 0.457 68 T N 1.506 116.026 114.554 -0.058 0.000 3.018 68 T HA 0.290 4.642 4.350 0.002 0.000 0.246 68 T C 0.018 174.437 174.700 -0.469 0.000 1.026 68 T CA -0.015 61.950 62.100 -0.224 0.000 1.081 68 T CB 0.255 69.020 68.868 -0.172 0.000 0.970 68 T HN 0.524 nan 8.240 nan 0.000 0.475 69 F N 0.286 120.243 119.950 0.012 0.000 2.641 69 F HA 0.704 5.232 4.527 0.002 0.000 0.308 69 F C -1.322 174.485 175.800 0.011 0.000 1.105 69 F CA -1.544 56.463 58.000 0.012 0.000 0.964 69 F CB 2.285 41.291 39.000 0.009 0.000 1.294 69 F HN 0.056 nan 8.300 nan 0.000 0.442 70 L N 2.825 124.180 121.223 0.220 0.000 2.385 70 L HA 0.758 5.100 4.340 0.002 0.000 0.273 70 L C -1.275 175.669 176.870 0.123 0.000 0.990 70 L CA -0.327 54.594 54.840 0.134 0.000 0.821 70 L CB 1.830 43.941 42.059 0.085 0.000 1.279 70 L HN 0.632 nan 8.230 nan 0.000 0.412 71 R N 4.023 124.571 120.500 0.079 0.000 2.480 71 R HA 0.742 5.083 4.340 0.002 0.000 0.306 71 R C -1.555 174.774 176.300 0.048 0.000 0.958 71 R CA -0.848 55.282 56.100 0.051 0.000 0.861 71 R CB 2.286 32.591 30.300 0.009 0.000 1.171 71 R HN 0.454 nan 8.270 nan 0.000 0.445 72 V N 3.772 123.722 119.914 0.059 0.000 2.378 72 V HA 0.414 4.536 4.120 0.002 0.000 0.288 72 V C -0.060 176.081 176.094 0.078 0.000 1.016 72 V CA -0.769 61.568 62.300 0.062 0.000 0.840 72 V CB 1.543 33.407 31.823 0.068 0.000 0.994 72 V HN 0.630 nan 8.190 nan 0.000 0.431 73 R N 3.324 123.857 120.500 0.054 0.000 2.540 73 R HA 0.777 5.118 4.340 0.002 0.000 0.287 73 R C -0.058 176.260 176.300 0.031 0.000 0.980 73 R CA -0.065 56.066 56.100 0.052 0.000 0.966 73 R CB 1.671 31.986 30.300 0.025 0.000 1.106 73 R HN 0.895 nan 8.270 nan 0.000 0.480 74 S N 1.846 117.550 115.700 0.006 0.000 2.732 74 S HA 0.333 4.805 4.470 0.002 0.000 0.293 74 S C 0.334 174.885 174.600 -0.081 0.000 1.159 74 S CA -1.058 57.108 58.200 -0.056 0.000 0.847 74 S CB 1.607 64.730 63.200 -0.129 0.000 1.169 74 S HN 0.557 nan 8.310 nan 0.000 0.501 75 K N 1.003 121.347 120.400 -0.093 0.000 2.074 75 K HA -0.079 4.242 4.320 0.002 0.000 0.209 75 K C 1.581 178.124 176.600 -0.095 0.000 1.048 75 K CA 1.628 57.869 56.287 -0.077 0.000 0.926 75 K CB -0.388 32.072 32.500 -0.067 0.000 0.713 75 K HN 0.583 nan 8.250 nan 0.000 0.444 76 K N -0.611 119.674 120.400 -0.191 0.000 2.242 76 K HA -0.026 4.295 4.320 0.002 0.000 0.200 76 K C 0.444 176.985 176.600 -0.098 0.000 1.050 76 K CA 0.548 56.725 56.287 -0.183 0.000 0.981 76 K CB 0.265 32.615 32.500 -0.251 0.000 0.795 76 K HN 0.365 nan 8.250 nan 0.000 0.477 77 H N -2.058 117.028 119.070 0.026 0.000 2.905 77 H HA 0.447 5.004 4.556 0.001 0.000 0.280 77 H C -1.629 173.712 175.328 0.021 0.000 1.445 77 H CA -1.283 54.780 56.048 0.025 0.000 1.165 77 H CB 0.853 30.639 29.762 0.041 0.000 1.857 77 H HN -0.127 nan 8.280 nan 0.000 0.567 78 E N 0.326 120.677 120.200 0.253 0.000 2.266 78 E HA 0.623 4.974 4.350 0.002 0.000 0.268 78 E C -1.326 175.330 176.600 0.093 0.000 0.879 78 E CA -0.835 55.661 56.400 0.160 0.000 0.762 78 E CB 1.814 31.550 29.700 0.060 0.000 1.199 78 E HN 0.538 nan 8.360 nan 0.000 0.422 79 I N 4.349 124.972 120.570 0.089 0.000 2.436 79 I HA 0.352 4.524 4.170 0.002 0.000 0.289 79 I C -0.329 175.819 176.117 0.052 0.000 1.010 79 I CA -0.765 60.557 61.300 0.037 0.000 1.098 79 I CB 1.800 39.829 38.000 0.048 0.000 1.266 79 I HN 0.507 nan 8.210 nan 0.000 0.434 80 M N 7.101 126.727 119.600 0.045 0.000 2.404 80 M HA 0.650 5.131 4.480 0.002 0.000 0.338 80 M C -1.826 174.535 176.300 0.101 0.000 1.150 80 M CA -0.597 54.752 55.300 0.080 0.000 1.016 80 M CB 2.286 34.935 32.600 0.080 0.000 1.672 80 M HN 0.449 nan 8.290 nan 0.000 0.448 81 V N 4.451 124.441 119.914 0.126 0.000 2.638 81 V HA 0.938 5.059 4.120 0.002 0.000 0.306 81 V C -1.571 174.588 176.094 0.107 0.000 1.052 81 V CA -0.179 62.180 62.300 0.100 0.000 0.885 81 V CB 1.682 33.548 31.823 0.072 0.000 0.999 81 V HN 1.004 nan 8.190 nan 0.000 0.424 82 A N 8.279 131.133 122.820 0.057 0.000 2.408 82 A HA 0.918 5.239 4.320 0.002 0.000 0.295 82 A C -3.115 174.415 177.584 -0.090 0.000 1.040 82 A CA -1.554 50.435 52.037 -0.079 0.000 0.707 82 A CB 2.025 20.954 19.000 -0.117 0.000 1.235 82 A HN 0.643 nan 8.150 nan 0.000 0.418 83 P HA 0.228 nan 4.420 nan 0.000 0.268 83 P C -1.084 176.169 177.300 -0.079 0.000 1.205 83 P CA 0.420 63.477 63.100 -0.072 0.000 0.771 83 P CB 0.826 32.477 31.700 -0.082 0.000 0.858 84 D N 2.710 123.117 120.400 0.012 0.000 2.575 84 D HA 0.200 4.842 4.640 0.002 0.000 0.250 84 D C 0.273 176.637 176.300 0.107 0.000 1.279 84 D CA -0.355 53.665 54.000 0.034 0.000 0.925 84 D CB 0.689 41.518 40.800 0.049 0.000 1.261 84 D HN 0.275 nan 8.370 nan 0.000 0.567 85 K N 1.437 121.872 120.400 0.058 0.000 1.844 85 K HA -0.229 4.093 4.320 0.002 0.000 0.160 85 K C 0.137 176.743 176.600 0.011 0.000 1.448 85 K CA 2.027 58.355 56.287 0.068 0.000 0.446 85 K CB -0.815 31.780 32.500 0.158 0.000 0.635 85 K HN 0.593 nan 8.250 nan 0.000 0.848 86 D N 1.014 121.379 120.400 -0.058 0.000 2.370 86 D HA 0.174 4.816 4.640 0.002 0.000 0.230 86 D C 0.048 176.000 176.300 -0.579 0.000 1.143 86 D CA 0.470 54.292 54.000 -0.295 0.000 0.834 86 D CB -0.288 40.298 40.800 -0.356 0.000 0.944 86 D HN 0.118 nan 8.370 nan 0.000 0.504 87 F N 0.103 120.040 119.950 -0.021 0.000 2.598 87 F HA 0.480 5.009 4.527 0.002 0.000 0.327 87 F C 0.264 176.051 175.800 -0.023 0.000 1.057 87 F CA -1.325 56.664 58.000 -0.017 0.000 0.957 87 F CB 1.629 40.621 39.000 -0.013 0.000 1.278 87 F HN -0.259 nan 8.300 nan 0.000 0.484 88 I N 2.932 123.618 120.570 0.193 0.000 2.509 88 I HA 0.392 4.563 4.170 0.002 0.000 0.293 88 I C -0.702 175.483 176.117 0.113 0.000 1.020 88 I CA -0.697 60.666 61.300 0.105 0.000 1.088 88 I CB 1.587 39.622 38.000 0.058 0.000 1.267 88 I HN 0.350 nan 8.210 nan 0.000 0.430 89 L N 6.457 127.726 121.223 0.076 0.000 2.307 89 L HA 0.600 4.942 4.340 0.002 0.000 0.284 89 L C -0.372 176.534 176.870 0.061 0.000 1.023 89 L CA -0.512 54.364 54.840 0.061 0.000 0.810 89 L CB 1.800 43.892 42.059 0.055 0.000 1.231 89 L HN 0.362 nan 8.230 nan 0.000 0.423 90 I N 3.507 124.106 120.570 0.048 0.000 2.436 90 I HA 0.469 4.641 4.170 0.002 0.000 0.289 90 I C -0.809 175.319 176.117 0.018 0.000 1.010 90 I CA -0.747 60.581 61.300 0.047 0.000 1.098 90 I CB 2.287 40.321 38.000 0.056 0.000 1.266 90 I HN 0.220 nan 8.210 nan 0.000 0.434 91 V N 7.208 127.132 119.914 0.017 0.000 2.531 91 V HA 0.487 4.609 4.120 0.002 0.000 0.301 91 V C -0.218 175.851 176.094 -0.043 0.000 1.034 91 V CA -0.498 61.792 62.300 -0.017 0.000 0.865 91 V CB 2.197 34.019 31.823 -0.002 0.000 0.995 91 V HN 0.474 nan 8.190 nan 0.000 0.424 92 I N 5.486 126.002 120.570 -0.091 0.000 2.339 92 I HA 0.543 4.714 4.170 0.002 0.000 0.290 92 I C -0.020 176.044 176.117 -0.089 0.000 0.994 92 I CA -0.229 60.990 61.300 -0.136 0.000 1.191 92 I CB 1.465 39.315 38.000 -0.251 0.000 1.343 92 I HN 0.755 nan 8.210 nan 0.000 0.458 93 Q N 4.410 124.181 119.800 -0.050 0.000 2.423 93 Q HA 0.553 4.895 4.340 0.002 0.000 0.278 93 Q C -1.301 174.716 176.000 0.028 0.000 1.097 93 Q CA -1.124 54.665 55.803 -0.022 0.000 0.809 93 Q CB 1.940 30.649 28.738 -0.049 0.000 1.391 93 Q HN 0.393 nan 8.270 nan 0.000 0.428 94 N N 0.000 118.717 118.700 0.028 0.000 1.763 94 N HA 0.000 4.741 4.740 0.002 0.000 0.220 94 N CA 0.000 53.081 53.050 0.052 0.000 0.885 94 N CB 0.000 38.511 38.487 0.040 0.000 1.341 94 N HN 0.000 nan 8.380 nan 0.000 0.667