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 3jrc_1_A DATA FIRST_RESID 8 DATA SEQUENCE SDVLTVSTVN SQDQVTQKPL RDSVKQALKN YFAQLNGQDV NDLYELVLAE DATA SEQUENCE VEQPLLDMVM QYTRGNQTRA ALMMGINRGT LRKKLKKYGM N 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.597 174.600 -0.005 0.000 1.055 8 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 8 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 9 D N 0.766 121.163 120.400 -0.006 0.000 2.419 9 D HA 0.488 5.139 4.640 0.017 0.000 0.219 9 D C 0.877 177.170 176.300 -0.011 0.000 1.349 9 D CA 0.233 54.228 54.000 -0.008 0.000 0.964 9 D CB 1.365 42.161 40.800 -0.006 0.000 1.463 9 D HN 0.541 nan 8.370 nan 0.000 0.573 10 V N 3.616 123.521 119.914 -0.014 0.000 2.535 10 V HA 0.185 4.315 4.120 0.017 0.000 0.246 10 V C 1.187 177.267 176.094 -0.023 0.000 1.045 10 V CA 1.102 63.390 62.300 -0.020 0.000 1.058 10 V CB -0.109 31.700 31.823 -0.023 0.000 0.689 10 V HN 0.459 nan 8.190 nan 0.000 0.461 11 L N 2.687 123.897 121.223 -0.021 0.000 2.272 11 L HA 0.562 4.912 4.340 0.017 0.000 0.284 11 L C -0.129 176.729 176.870 -0.019 0.000 1.045 11 L CA -0.047 54.779 54.840 -0.024 0.000 0.842 11 L CB 0.932 42.977 42.059 -0.024 0.000 1.224 11 L HN 0.507 nan 8.230 nan 0.000 0.430 12 T N 0.169 114.711 114.554 -0.019 0.000 2.923 12 T HA 0.636 4.996 4.350 0.017 0.000 0.311 12 T C -0.509 174.182 174.700 -0.016 0.000 1.183 12 T CA -0.836 61.255 62.100 -0.015 0.000 1.020 12 T CB 1.926 70.787 68.868 -0.012 0.000 1.165 12 T HN 0.206 nan 8.240 nan 0.000 0.482 13 V N -0.261 119.644 119.914 -0.014 0.000 2.667 13 V HA 0.840 4.970 4.120 0.017 0.000 0.308 13 V C -0.018 176.070 176.094 -0.010 0.000 1.048 13 V CA -0.845 61.447 62.300 -0.014 0.000 0.928 13 V CB 1.627 33.441 31.823 -0.015 0.000 1.004 13 V HN 1.054 nan 8.190 nan 0.000 0.444 14 S N 3.143 118.838 115.700 -0.009 0.000 2.528 14 S HA 0.554 5.035 4.470 0.017 0.000 0.277 14 S C 0.373 174.969 174.600 -0.006 0.000 1.297 14 S CA 0.089 58.285 58.200 -0.007 0.000 1.052 14 S CB 0.706 63.902 63.200 -0.006 0.000 0.917 14 S HN 1.327 nan 8.310 nan 0.000 0.492 15 T N -0.531 114.020 114.554 -0.004 0.000 2.916 15 T HA 0.760 5.121 4.350 0.017 0.000 0.292 15 T C -0.720 173.978 174.700 -0.002 0.000 1.064 15 T CA -0.841 61.257 62.100 -0.003 0.000 1.011 15 T CB 1.623 70.490 68.868 -0.002 0.000 1.152 15 T HN 0.485 nan 8.240 nan 0.000 0.510 16 V N 2.415 122.328 119.914 -0.002 0.000 2.841 16 V HA 0.760 4.891 4.120 0.017 0.000 0.310 16 V C -1.491 174.603 176.094 -0.000 0.000 1.090 16 V CA -0.807 61.492 62.300 -0.001 0.000 0.930 16 V CB 2.022 33.844 31.823 -0.001 0.000 1.014 16 V HN 1.313 nan 8.190 nan 0.000 0.425 17 N N 3.077 121.777 118.700 -0.000 0.000 2.531 17 N HA 0.460 5.210 4.740 0.017 0.000 0.290 17 N C 0.816 176.326 175.510 0.001 0.000 1.257 17 N CA -0.072 52.979 53.050 0.000 0.000 0.863 17 N CB 1.272 39.760 38.487 0.001 0.000 1.320 17 N HN 0.450 nan 8.380 nan 0.000 0.538 18 S N -0.444 115.256 115.700 0.001 0.000 2.408 18 S HA -0.314 4.166 4.470 0.017 0.000 0.241 18 S C 1.039 175.639 174.600 0.001 0.000 1.080 18 S CA 1.688 59.889 58.200 0.001 0.000 1.109 18 S CB -0.708 62.493 63.200 0.001 0.000 0.966 18 S HN 0.719 nan 8.310 nan 0.000 0.449 19 Q N 0.497 120.297 119.800 0.000 0.000 2.228 19 Q HA 0.108 4.459 4.340 0.017 0.000 0.211 19 Q C -0.670 175.330 176.000 0.000 0.000 0.890 19 Q CA -0.070 55.733 55.803 0.000 0.000 0.953 19 Q CB 0.043 28.781 28.738 0.000 0.000 1.053 19 Q HN 0.315 nan 8.270 nan 0.000 0.471 20 D N 1.257 121.657 120.400 0.000 0.000 2.837 20 D HA -0.167 4.483 4.640 0.017 0.000 0.230 20 D C -0.740 175.560 176.300 -0.000 0.000 1.152 20 D CA 1.102 55.102 54.000 -0.000 0.000 0.736 20 D CB -0.782 40.017 40.800 -0.000 0.000 1.084 20 D HN 0.434 nan 8.370 nan 0.000 0.429 21 Q N -0.337 119.463 119.800 -0.000 0.000 2.290 21 Q HA 0.530 4.880 4.340 0.017 0.000 0.259 21 Q C -0.019 175.981 176.000 -0.001 0.000 0.941 21 Q CA -0.704 55.099 55.803 -0.000 0.000 0.912 21 Q CB 2.250 30.988 28.738 -0.000 0.000 1.244 21 Q HN -0.026 nan 8.270 nan 0.000 0.441 22 V N 2.825 122.738 119.914 -0.001 0.000 2.583 22 V HA 0.383 4.514 4.120 0.017 0.000 0.287 22 V C 0.073 176.166 176.094 -0.002 0.000 1.051 22 V CA -0.032 62.267 62.300 -0.002 0.000 1.010 22 V CB 1.273 33.095 31.823 -0.002 0.000 0.988 22 V HN 0.938 nan 8.190 nan 0.000 0.478 23 T N 2.267 116.820 114.554 -0.002 0.000 2.933 23 T HA 0.525 4.885 4.350 0.017 0.000 0.305 23 T C -0.899 173.799 174.700 -0.003 0.000 1.092 23 T CA -0.866 61.232 62.100 -0.002 0.000 1.008 23 T CB 1.836 70.703 68.868 -0.001 0.000 1.102 23 T HN 0.397 nan 8.240 nan 0.000 0.469 24 Q N 1.809 121.607 119.800 -0.003 0.000 2.267 24 Q HA 0.541 4.891 4.340 0.017 0.000 0.255 24 Q C -0.504 175.494 176.000 -0.004 0.000 0.923 24 Q CA -0.311 55.489 55.803 -0.004 0.000 0.925 24 Q CB 0.863 29.598 28.738 -0.005 0.000 1.195 24 Q HN 0.812 nan 8.270 nan 0.000 0.417 25 K N 2.829 123.226 120.400 -0.005 0.000 2.477 25 K HA 0.717 5.047 4.320 0.017 0.000 0.255 25 K C -2.826 173.771 176.600 -0.006 0.000 0.952 25 K CA -2.165 54.120 56.287 -0.004 0.000 0.826 25 K CB 1.994 34.493 32.500 -0.002 0.000 1.331 25 K HN 0.278 nan 8.250 nan 0.000 0.437 26 P HA 0.027 nan 4.420 nan 0.000 0.275 26 P C 0.477 177.772 177.300 -0.007 0.000 1.228 26 P CA -0.661 62.436 63.100 -0.006 0.000 0.786 26 P CB 0.623 32.321 31.700 -0.004 0.000 0.927 27 L N 3.478 124.694 121.223 -0.012 0.000 2.079 27 L HA -0.178 4.173 4.340 0.017 0.000 0.210 27 L C 2.531 179.394 176.870 -0.011 0.000 1.081 27 L CA 1.813 56.644 54.840 -0.015 0.000 0.752 27 L CB -0.900 41.146 42.059 -0.021 0.000 0.896 27 L HN 0.364 nan 8.230 nan 0.000 0.433 28 R N -1.150 119.346 120.500 -0.006 0.000 2.127 28 R HA -0.183 4.168 4.340 0.017 0.000 0.238 28 R C 1.568 177.871 176.300 0.006 0.000 1.134 28 R CA 1.830 57.930 56.100 0.000 0.000 0.975 28 R CB -0.928 29.374 30.300 0.003 0.000 0.865 28 R HN 0.291 nan 8.270 nan 0.000 0.447 29 D N 0.436 120.839 120.400 0.005 0.000 2.178 29 D HA -0.104 4.546 4.640 0.017 0.000 0.202 29 D C 1.868 178.174 176.300 0.010 0.000 0.974 29 D CA 1.373 55.379 54.000 0.009 0.000 0.841 29 D CB -0.129 40.675 40.800 0.006 0.000 0.953 29 D HN 0.260 nan 8.370 nan 0.000 0.478 30 S N -0.638 115.064 115.700 0.003 0.000 2.387 30 S HA -0.066 4.414 4.470 0.017 0.000 0.226 30 S C 2.028 176.628 174.600 -0.000 0.000 1.026 30 S CA 0.438 58.637 58.200 -0.001 0.000 0.972 30 S CB -0.068 63.126 63.200 -0.010 0.000 0.814 30 S HN 0.014 nan 8.310 nan 0.000 0.477 31 V N 2.304 122.217 119.914 -0.002 0.000 2.307 31 V HA -0.118 4.012 4.120 0.017 0.000 0.245 31 V C 2.641 178.750 176.094 0.026 0.000 1.045 31 V CA 1.497 63.796 62.300 -0.002 0.000 1.024 31 V CB -0.527 31.292 31.823 -0.008 0.000 0.651 31 V HN 0.390 nan 8.190 nan 0.000 0.449 32 K N -0.166 120.256 120.400 0.037 0.000 2.020 32 K HA -0.297 4.033 4.320 0.017 0.000 0.212 32 K C 2.260 178.905 176.600 0.075 0.000 1.050 32 K CA 2.208 58.532 56.287 0.062 0.000 0.929 32 K CB -0.352 32.176 32.500 0.046 0.000 0.714 32 K HN 0.553 nan 8.250 nan 0.000 0.443 33 Q N 0.073 119.904 119.800 0.052 0.000 2.020 33 Q HA -0.171 4.179 4.340 0.017 0.000 0.202 33 Q C 2.047 178.084 176.000 0.062 0.000 0.982 33 Q CA 1.738 57.573 55.803 0.053 0.000 0.838 33 Q CB -0.167 28.590 28.738 0.032 0.000 0.899 33 Q HN 0.326 nan 8.270 nan 0.000 0.423 34 A N 0.857 123.699 122.820 0.037 0.000 1.915 34 A HA -0.256 4.075 4.320 0.017 0.000 0.220 34 A C 2.047 179.661 177.584 0.050 0.000 1.198 34 A CA 1.890 53.938 52.037 0.018 0.000 0.647 34 A CB -0.939 18.047 19.000 -0.023 0.000 0.825 34 A HN 0.462 nan 8.150 nan 0.000 0.456 35 L N -1.382 119.890 121.223 0.083 0.000 1.993 35 L HA -0.148 4.202 4.340 0.017 0.000 0.206 35 L C 2.566 179.613 176.870 0.295 0.000 1.074 35 L CA 1.783 56.709 54.840 0.144 0.000 0.746 35 L CB -0.553 41.650 42.059 0.241 0.000 0.896 35 L HN 0.426 nan 8.230 nan 0.000 0.435 36 K N 0.351 120.937 120.400 0.310 0.000 2.097 36 K HA -0.342 3.989 4.320 0.017 0.000 0.214 36 K C 1.967 178.703 176.600 0.226 0.000 1.052 36 K CA 2.476 58.929 56.287 0.278 0.000 0.932 36 K CB -0.210 32.376 32.500 0.143 0.000 0.716 36 K HN 0.211 nan 8.250 nan 0.000 0.455 37 N N -0.194 118.599 118.700 0.154 0.000 2.039 37 N HA -0.240 4.510 4.740 0.017 0.000 0.193 37 N C 1.775 177.357 175.510 0.121 0.000 1.044 37 N CA 1.822 54.940 53.050 0.113 0.000 0.847 37 N CB -0.607 37.929 38.487 0.081 0.000 1.030 37 N HN 0.314 nan 8.380 nan 0.000 0.422 38 Y N 0.317 120.589 120.300 -0.046 0.000 2.102 38 Y HA -0.251 4.308 4.550 0.015 0.000 0.280 38 Y C 1.848 177.665 175.900 -0.139 0.000 1.178 38 Y CA 1.870 59.883 58.100 -0.146 0.000 1.146 38 Y CB -1.011 37.277 38.460 -0.286 0.000 0.968 38 Y HN 0.181 nan 8.280 nan 0.000 0.504 39 F N -0.215 119.654 119.950 -0.134 0.000 2.134 39 F HA -0.205 4.329 4.527 0.013 0.000 0.299 39 F C 2.671 178.381 175.800 -0.151 0.000 1.097 39 F CA 1.238 59.109 58.000 -0.214 0.000 1.264 39 F CB -0.919 38.032 39.000 -0.083 0.000 1.001 39 F HN 0.161 nan 8.300 nan 0.000 0.479 40 A N -0.223 122.666 122.820 0.117 0.000 1.908 40 A HA -0.243 4.087 4.320 0.017 0.000 0.218 40 A C 2.174 179.762 177.584 0.008 0.000 1.181 40 A CA 1.600 53.671 52.037 0.056 0.000 0.627 40 A CB -0.642 18.393 19.000 0.058 0.000 0.818 40 A HN 0.302 nan 8.150 nan 0.000 0.445 41 Q N 0.143 119.933 119.800 -0.017 0.000 2.050 41 Q HA -0.080 4.270 4.340 0.017 0.000 0.202 41 Q C 0.917 176.886 176.000 -0.051 0.000 0.980 41 Q CA 0.980 56.769 55.803 -0.024 0.000 0.840 41 Q CB -1.091 27.646 28.738 -0.002 0.000 0.898 41 Q HN 0.767 nan 8.270 nan 0.000 0.424 42 L N 1.581 122.733 121.223 -0.119 0.000 2.361 42 L HA 0.277 4.628 4.340 0.017 0.000 0.278 42 L C -0.270 176.568 176.870 -0.052 0.000 1.113 42 L CA -0.501 54.276 54.840 -0.105 0.000 0.849 42 L CB 0.058 42.005 42.059 -0.188 0.000 1.155 42 L HN -0.195 nan 8.230 nan 0.000 0.452 43 N N 3.758 122.441 118.700 -0.029 0.000 2.807 43 N HA 0.216 4.966 4.740 0.017 0.000 0.259 43 N C 1.074 176.577 175.510 -0.011 0.000 1.149 43 N CA 0.476 53.518 53.050 -0.014 0.000 1.042 43 N CB 0.987 39.469 38.487 -0.009 0.000 1.367 43 N HN 1.008 nan 8.380 nan 0.000 0.516 44 G N 1.487 110.283 108.800 -0.007 0.000 2.305 44 G HA2 -0.319 3.651 3.960 0.017 0.000 0.287 44 G HA3 -0.319 3.651 3.960 0.017 0.000 0.287 44 G C -0.259 174.639 174.900 -0.002 0.000 1.036 44 G CA -0.076 45.024 45.100 -0.000 0.000 0.887 44 G HN 0.597 nan 8.290 nan 0.000 0.505 45 Q N 1.438 121.230 119.800 -0.013 0.000 2.377 45 Q HA 0.286 4.636 4.340 0.017 0.000 0.249 45 Q C 0.274 176.274 176.000 -0.000 0.000 1.005 45 Q CA -0.417 55.381 55.803 -0.008 0.000 0.912 45 Q CB 0.985 29.713 28.738 -0.016 0.000 1.223 45 Q HN 0.702 nan 8.270 nan 0.000 0.459 46 D N 1.737 122.145 120.400 0.015 0.000 2.533 46 D HA -0.028 4.622 4.640 0.017 0.000 0.236 46 D C -0.104 176.220 176.300 0.039 0.000 1.137 46 D CA 0.028 54.046 54.000 0.030 0.000 0.867 46 D CB 0.742 41.560 40.800 0.031 0.000 1.170 46 D HN 0.068 nan 8.370 nan 0.000 0.474 47 V N 2.978 122.928 119.914 0.060 0.000 2.732 47 V HA 0.094 4.224 4.120 0.017 0.000 0.297 47 V C 0.947 177.094 176.094 0.088 0.000 1.060 47 V CA -0.299 62.052 62.300 0.085 0.000 1.038 47 V CB 0.979 32.876 31.823 0.123 0.000 1.003 47 V HN 0.634 nan 8.190 nan 0.000 0.481 48 N N 0.585 119.338 118.700 0.088 0.000 2.430 48 N HA 0.152 4.902 4.740 0.017 0.000 0.235 48 N C -0.159 175.397 175.510 0.077 0.000 1.108 48 N CA -0.093 53.000 53.050 0.072 0.000 0.834 48 N CB 0.920 39.440 38.487 0.055 0.000 1.430 48 N HN 0.653 nan 8.380 nan 0.000 0.463 49 D N 0.803 121.253 120.400 0.084 0.000 2.849 49 D HA 0.088 4.739 4.640 0.017 0.000 0.314 49 D C 0.093 176.449 176.300 0.094 0.000 1.210 49 D CA -0.073 53.980 54.000 0.089 0.000 0.756 49 D CB 1.267 42.109 40.800 0.071 0.000 1.222 49 D HN 0.028 nan 8.370 nan 0.000 0.521 50 L N 0.826 122.119 121.223 0.117 0.000 2.291 50 L HA -0.049 4.302 4.340 0.017 0.000 0.214 50 L C 1.595 178.516 176.870 0.085 0.000 1.120 50 L CA 1.515 56.411 54.840 0.094 0.000 0.799 50 L CB -0.505 41.640 42.059 0.144 0.000 0.925 50 L HN 0.287 nan 8.230 nan 0.000 0.446 51 Y N 0.260 120.578 120.300 0.030 0.000 2.153 51 Y HA -0.192 4.363 4.550 0.008 0.000 0.289 51 Y C 2.611 178.521 175.900 0.017 0.000 1.119 51 Y CA 1.913 60.028 58.100 0.025 0.000 1.116 51 Y CB -0.054 38.424 38.460 0.030 0.000 1.004 51 Y HN 0.285 nan 8.280 nan 0.000 0.501 52 E N 0.475 120.791 120.200 0.193 0.000 2.209 52 E HA -0.213 4.147 4.350 0.017 0.000 0.196 52 E C 1.971 178.573 176.600 0.004 0.000 0.993 52 E CA 1.208 57.672 56.400 0.106 0.000 0.819 52 E CB -0.632 29.139 29.700 0.119 0.000 0.745 52 E HN 0.516 nan 8.360 nan 0.000 0.477 53 L N -0.652 120.554 121.223 -0.029 0.000 1.976 53 L HA -0.139 4.212 4.340 0.017 0.000 0.209 53 L C 2.291 179.076 176.870 -0.142 0.000 1.071 53 L CA 1.640 56.428 54.840 -0.087 0.000 0.746 53 L CB -0.737 41.248 42.059 -0.125 0.000 0.890 53 L HN 0.091 nan 8.230 nan 0.000 0.432 54 V N -0.478 119.324 119.914 -0.188 0.000 2.295 54 V HA -0.287 3.843 4.120 0.017 0.000 0.246 54 V C 2.517 178.475 176.094 -0.226 0.000 1.049 54 V CA 1.789 63.960 62.300 -0.216 0.000 1.024 54 V CB -0.695 30.990 31.823 -0.231 0.000 0.648 54 V HN 0.517 nan 8.190 nan 0.000 0.447 55 L N 0.824 121.868 121.223 -0.299 0.000 1.978 55 L HA -0.252 4.099 4.340 0.017 0.000 0.218 55 L C 2.491 179.302 176.870 -0.098 0.000 1.075 55 L CA 2.613 57.320 54.840 -0.221 0.000 0.767 55 L CB -0.745 41.199 42.059 -0.193 0.000 0.890 55 L HN 0.266 nan 8.230 nan 0.000 0.434 56 A N -1.428 121.368 122.820 -0.040 0.000 2.019 56 A HA -0.246 4.084 4.320 0.017 0.000 0.219 56 A C 2.186 179.642 177.584 -0.213 0.000 1.164 56 A CA 1.806 53.823 52.037 -0.034 0.000 0.644 56 A CB -0.602 18.461 19.000 0.104 0.000 0.805 56 A HN 0.561 nan 8.150 nan 0.000 0.449 57 E N -0.944 119.154 120.200 -0.169 0.000 2.371 57 E HA 0.026 4.386 4.350 0.017 0.000 0.194 57 E C 1.499 177.996 176.600 -0.171 0.000 1.012 57 E CA 0.855 57.151 56.400 -0.174 0.000 0.860 57 E CB 0.130 29.737 29.700 -0.156 0.000 0.811 57 E HN 0.330 nan 8.360 nan 0.000 0.502 58 V N -0.258 119.556 119.914 -0.167 0.000 2.788 58 V HA 0.019 4.149 4.120 0.017 0.000 0.241 58 V C 1.792 177.800 176.094 -0.144 0.000 1.083 58 V CA 0.712 62.929 62.300 -0.137 0.000 1.103 58 V CB -0.103 31.651 31.823 -0.114 0.000 0.800 58 V HN 0.146 nan 8.190 nan 0.000 0.476 59 E N 0.358 120.461 120.200 -0.162 0.000 2.153 59 E HA -0.263 4.098 4.350 0.017 0.000 0.194 59 E C 2.247 178.701 176.600 -0.244 0.000 0.988 59 E CA 1.394 57.711 56.400 -0.139 0.000 0.811 59 E CB -0.034 29.658 29.700 -0.013 0.000 0.746 59 E HN 0.651 nan 8.360 nan 0.000 0.466 60 Q N -0.272 119.274 119.800 -0.422 0.000 2.016 60 Q HA -0.100 4.251 4.340 0.017 0.000 0.200 60 Q C -0.640 175.247 176.000 -0.189 0.000 0.978 60 Q CA 1.237 56.806 55.803 -0.389 0.000 0.833 60 Q CB -0.840 27.621 28.738 -0.462 0.000 0.895 60 Q HN 0.249 nan 8.270 nan 0.000 0.427 61 P HA -0.178 nan 4.420 nan 0.000 0.215 61 P C 1.395 178.651 177.300 -0.073 0.000 1.153 61 P CA 0.923 63.965 63.100 -0.097 0.000 0.853 61 P CB -0.082 31.564 31.700 -0.091 0.000 0.788 62 L N -0.885 120.292 121.223 -0.077 0.000 1.989 62 L HA -0.160 4.190 4.340 0.017 0.000 0.211 62 L C 2.245 179.096 176.870 -0.031 0.000 1.071 62 L CA 1.868 56.678 54.840 -0.051 0.000 0.749 62 L CB -1.473 40.558 42.059 -0.047 0.000 0.890 62 L HN -0.133 nan 8.230 nan 0.000 0.431 63 L N -0.670 120.534 121.223 -0.031 0.000 1.994 63 L HA -0.228 4.122 4.340 0.017 0.000 0.208 63 L C 2.484 179.355 176.870 0.001 0.000 1.071 63 L CA 1.755 56.594 54.840 -0.000 0.000 0.745 63 L CB -0.965 41.106 42.059 0.019 0.000 0.892 63 L HN 0.409 nan 8.230 nan 0.000 0.431 64 D N -0.151 120.237 120.400 -0.019 0.000 2.191 64 D HA -0.245 4.406 4.640 0.017 0.000 0.195 64 D C 2.130 178.434 176.300 0.006 0.000 1.003 64 D CA 1.611 55.604 54.000 -0.011 0.000 0.867 64 D CB 0.177 40.959 40.800 -0.031 0.000 0.926 64 D HN 0.199 nan 8.370 nan 0.000 0.450 65 M N 0.164 119.766 119.600 0.002 0.000 2.191 65 M HA -0.081 4.410 4.480 0.017 0.000 0.262 65 M C 2.600 178.935 176.300 0.058 0.000 1.083 65 M CA 0.657 55.969 55.300 0.020 0.000 1.154 65 M CB -1.049 31.546 32.600 -0.008 0.000 1.344 65 M HN 0.033 nan 8.290 nan 0.000 0.431 66 V N -1.778 118.161 119.914 0.042 0.000 2.515 66 V HA -0.183 3.948 4.120 0.017 0.000 0.250 66 V C 2.310 178.475 176.094 0.117 0.000 1.058 66 V CA 1.372 63.722 62.300 0.083 0.000 1.064 66 V CB -0.924 30.922 31.823 0.039 0.000 0.675 66 V HN 0.307 nan 8.190 nan 0.000 0.461 67 M N 0.611 120.253 119.600 0.071 0.000 2.159 67 M HA -0.104 4.386 4.480 0.017 0.000 0.263 67 M C 2.293 178.628 176.300 0.057 0.000 1.063 67 M CA 2.276 57.610 55.300 0.058 0.000 1.110 67 M CB -0.799 31.824 32.600 0.040 0.000 1.374 67 M HN 0.628 nan 8.290 nan 0.000 0.411 68 Q N -1.687 118.152 119.800 0.065 0.000 2.123 68 Q HA -0.212 4.138 4.340 0.017 0.000 0.199 68 Q C 2.028 178.078 176.000 0.082 0.000 0.966 68 Q CA 1.407 57.244 55.803 0.058 0.000 0.845 68 Q CB -0.327 28.441 28.738 0.051 0.000 0.907 68 Q HN 0.639 nan 8.270 nan 0.000 0.439 69 Y N 1.095 121.393 120.300 -0.004 0.000 2.163 69 Y HA -0.143 4.418 4.550 0.019 0.000 0.288 69 Y C 2.290 178.189 175.900 -0.002 0.000 1.136 69 Y CA 2.057 60.155 58.100 -0.003 0.000 1.147 69 Y CB -0.290 38.167 38.460 -0.004 0.000 0.987 69 Y HN 0.263 nan 8.280 nan 0.000 0.509 70 T N -2.211 112.397 114.554 0.089 0.000 3.160 70 T HA 0.066 4.427 4.350 0.017 0.000 0.257 70 T C 1.036 175.714 174.700 -0.037 0.000 1.147 70 T CA 0.575 62.675 62.100 0.000 0.000 1.064 70 T CB -0.377 68.536 68.868 0.075 0.000 0.949 70 T HN 0.344 nan 8.240 nan 0.000 0.526 71 R N -0.090 120.388 120.500 -0.037 0.000 3.656 71 R HA -0.146 4.205 4.340 0.017 0.000 0.297 71 R C 1.179 177.472 176.300 -0.013 0.000 1.166 71 R CA 1.064 57.143 56.100 -0.035 0.000 0.799 71 R CB -1.892 28.371 30.300 -0.061 0.000 1.285 71 R HN 1.154 nan 8.270 nan 0.000 0.477 72 G N -1.126 107.677 108.800 0.004 0.000 2.176 72 G HA2 -0.368 3.602 3.960 0.017 0.000 0.253 72 G HA3 -0.368 3.602 3.960 0.017 0.000 0.253 72 G C -0.120 174.786 174.900 0.010 0.000 0.979 72 G CA 0.095 45.201 45.100 0.009 0.000 0.641 72 G HN 0.506 nan 8.290 nan 0.000 0.530 73 N N 1.305 120.010 118.700 0.008 0.000 2.466 73 N HA 0.220 4.971 4.740 0.017 0.000 0.263 73 N C 1.681 177.203 175.510 0.020 0.000 1.178 73 N CA 0.256 53.311 53.050 0.009 0.000 0.983 73 N CB 0.150 38.638 38.487 0.002 0.000 1.331 73 N HN 0.624 nan 8.380 nan 0.000 0.500 74 Q N 0.900 120.712 119.800 0.019 0.000 2.135 74 Q HA -0.147 4.203 4.340 0.017 0.000 0.204 74 Q C 1.131 177.145 176.000 0.024 0.000 0.981 74 Q CA 1.717 57.534 55.803 0.023 0.000 0.856 74 Q CB 0.061 28.811 28.738 0.020 0.000 0.902 74 Q HN 0.579 nan 8.270 nan 0.000 0.425 75 T N 0.710 115.275 114.554 0.019 0.000 2.652 75 T HA -0.150 4.210 4.350 0.017 0.000 0.267 75 T C 1.776 176.490 174.700 0.024 0.000 1.039 75 T CA 1.040 63.151 62.100 0.018 0.000 1.153 75 T CB -0.100 68.776 68.868 0.014 0.000 0.863 75 T HN 0.223 nan 8.240 nan 0.000 0.428 76 R N 0.963 121.479 120.500 0.027 0.000 2.081 76 R HA 0.067 4.418 4.340 0.017 0.000 0.235 76 R C 2.782 179.113 176.300 0.052 0.000 1.131 76 R CA 1.346 57.468 56.100 0.038 0.000 0.960 76 R CB -0.874 29.449 30.300 0.038 0.000 0.856 76 R HN 0.421 nan 8.270 nan 0.000 0.436 77 A N 1.266 124.119 122.820 0.055 0.000 1.933 77 A HA -0.089 4.242 4.320 0.017 0.000 0.218 77 A C 2.389 179.999 177.584 0.043 0.000 1.175 77 A CA 1.743 53.817 52.037 0.061 0.000 0.628 77 A CB -0.480 18.556 19.000 0.060 0.000 0.814 77 A HN 0.373 nan 8.150 nan 0.000 0.444 78 A N -0.037 122.804 122.820 0.035 0.000 1.902 78 A HA -0.027 4.303 4.320 0.017 0.000 0.217 78 A C 2.103 179.702 177.584 0.025 0.000 1.181 78 A CA 1.475 53.529 52.037 0.028 0.000 0.623 78 A CB -0.573 18.442 19.000 0.024 0.000 0.818 78 A HN 0.495 nan 8.150 nan 0.000 0.443 79 L N -1.557 119.682 121.223 0.027 0.000 2.156 79 L HA -0.078 4.273 4.340 0.017 0.000 0.208 79 L C 2.717 179.602 176.870 0.025 0.000 1.095 79 L CA 1.472 56.327 54.840 0.024 0.000 0.770 79 L CB -0.559 41.515 42.059 0.025 0.000 0.914 79 L HN 0.521 nan 8.230 nan 0.000 0.439 80 M N -0.389 119.231 119.600 0.032 0.000 2.200 80 M HA -0.069 4.421 4.480 0.017 0.000 0.265 80 M C 1.230 177.535 176.300 0.009 0.000 1.066 80 M CA 1.285 56.601 55.300 0.027 0.000 1.127 80 M CB 0.251 32.880 32.600 0.049 0.000 1.379 80 M HN 0.102 nan 8.290 nan 0.000 0.420 81 M N -1.388 118.219 119.600 0.012 0.000 2.012 81 M HA 0.210 4.700 4.480 0.017 0.000 0.248 81 M C 1.326 177.632 176.300 0.010 0.000 1.238 81 M CA 0.242 55.546 55.300 0.007 0.000 0.980 81 M CB 0.113 32.720 32.600 0.012 0.000 1.346 81 M HN 0.190 nan 8.290 nan 0.000 0.511 82 G N 0.470 109.276 108.800 0.011 0.000 2.985 82 G HA2 0.273 4.243 3.960 0.017 0.000 0.209 82 G HA3 0.273 4.243 3.960 0.017 0.000 0.209 82 G C 0.309 175.218 174.900 0.015 0.000 1.165 82 G CA -0.134 44.973 45.100 0.012 0.000 0.776 82 G HN 0.617 nan 8.290 nan 0.000 0.541 83 I N -2.992 117.589 120.570 0.018 0.000 2.793 83 I HA 0.420 4.600 4.170 0.017 0.000 0.313 83 I C -0.293 175.835 176.117 0.018 0.000 0.998 83 I CA -1.192 60.120 61.300 0.020 0.000 1.140 83 I CB 1.575 39.589 38.000 0.024 0.000 1.327 83 I HN -0.183 nan 8.210 nan 0.000 0.491 84 N N 2.624 121.334 118.700 0.017 0.000 2.513 84 N HA 0.044 4.795 4.740 0.017 0.000 0.268 84 N C 0.986 176.506 175.510 0.016 0.000 1.180 84 N CA -0.235 52.824 53.050 0.015 0.000 0.948 84 N CB 1.044 39.538 38.487 0.012 0.000 1.083 84 N HN 0.710 nan 8.380 nan 0.000 0.455 85 R N 2.884 123.393 120.500 0.015 0.000 2.119 85 R HA -0.171 4.179 4.340 0.017 0.000 0.246 85 R C 1.866 178.175 176.300 0.014 0.000 1.146 85 R CA 2.223 58.333 56.100 0.016 0.000 0.962 85 R CB -0.603 29.705 30.300 0.014 0.000 0.863 85 R HN 0.798 nan 8.270 nan 0.000 0.442 86 G N -0.984 107.823 108.800 0.011 0.000 2.418 86 G HA2 -0.237 3.733 3.960 0.017 0.000 0.217 86 G HA3 -0.237 3.733 3.960 0.017 0.000 0.217 86 G C 1.295 176.200 174.900 0.009 0.000 1.158 86 G CA 1.228 46.333 45.100 0.008 0.000 0.771 86 G HN 0.378 nan 8.290 nan 0.000 0.545 87 T N 1.393 115.954 114.554 0.012 0.000 2.674 87 T HA -0.164 4.197 4.350 0.017 0.000 0.265 87 T C 2.237 176.949 174.700 0.019 0.000 1.039 87 T CA 1.268 63.376 62.100 0.014 0.000 1.150 87 T CB -0.373 68.506 68.868 0.018 0.000 0.864 87 T HN 0.152 nan 8.240 nan 0.000 0.427 88 L N 1.608 122.845 121.223 0.024 0.000 2.051 88 L HA -0.145 4.205 4.340 0.017 0.000 0.214 88 L C 2.327 179.215 176.870 0.029 0.000 1.076 88 L CA 1.762 56.621 54.840 0.031 0.000 0.758 88 L CB -0.616 41.461 42.059 0.030 0.000 0.890 88 L HN 0.125 nan 8.230 nan 0.000 0.433 89 R N -0.646 119.865 120.500 0.019 0.000 2.075 89 R HA -0.129 4.221 4.340 0.017 0.000 0.232 89 R C 2.365 178.667 176.300 0.004 0.000 1.126 89 R CA 1.208 57.316 56.100 0.013 0.000 0.963 89 R CB -0.472 29.833 30.300 0.008 0.000 0.858 89 R HN 0.277 nan 8.270 nan 0.000 0.435 90 K N 1.381 121.780 120.400 -0.003 0.000 2.152 90 K HA -0.154 4.176 4.320 0.017 0.000 0.206 90 K C 1.648 178.224 176.600 -0.040 0.000 1.048 90 K CA 1.458 57.733 56.287 -0.020 0.000 0.933 90 K CB 0.137 32.626 32.500 -0.018 0.000 0.721 90 K HN 0.156 nan 8.250 nan 0.000 0.447 91 K N 0.277 120.671 120.400 -0.011 0.000 2.076 91 K HA -0.027 4.304 4.320 0.017 0.000 0.204 91 K C 2.358 178.982 176.600 0.040 0.000 1.051 91 K CA 0.593 56.880 56.287 -0.002 0.000 0.949 91 K CB -0.149 32.403 32.500 0.086 0.000 0.726 91 K HN 0.105 nan 8.250 nan 0.000 0.443 92 L N 1.547 122.807 121.223 0.061 0.000 2.042 92 L HA -0.196 4.155 4.340 0.017 0.000 0.210 92 L C 2.703 179.597 176.870 0.039 0.000 1.076 92 L CA 1.182 56.069 54.840 0.078 0.000 0.749 92 L CB -0.448 41.643 42.059 0.053 0.000 0.893 92 L HN 0.107 nan 8.230 nan 0.000 0.432 93 K N 0.978 121.375 120.400 -0.005 0.000 2.009 93 K HA -0.249 4.082 4.320 0.017 0.000 0.210 93 K C 2.084 178.636 176.600 -0.081 0.000 1.049 93 K CA 1.688 57.956 56.287 -0.030 0.000 0.929 93 K CB -0.301 32.178 32.500 -0.036 0.000 0.714 93 K HN 0.153 nan 8.250 nan 0.000 0.440 94 K N -0.456 119.837 120.400 -0.179 0.000 2.127 94 K HA -0.197 4.134 4.320 0.017 0.000 0.208 94 K C 1.218 177.553 176.600 -0.442 0.000 1.047 94 K CA 1.742 57.802 56.287 -0.379 0.000 0.927 94 K CB -0.113 32.014 32.500 -0.621 0.000 0.716 94 K HN 0.193 nan 8.250 nan 0.000 0.450 95 Y N -0.515 119.783 120.300 -0.004 0.000 2.555 95 Y HA 0.263 4.822 4.550 0.015 0.000 0.259 95 Y C 1.098 176.995 175.900 -0.005 0.000 1.179 95 Y CA 0.009 58.105 58.100 -0.007 0.000 1.230 95 Y CB 0.559 39.013 38.460 -0.010 0.000 1.146 95 Y HN 0.242 nan 8.280 nan 0.000 0.526 96 G N 0.754 109.601 108.800 0.077 0.000 2.296 96 G HA2 -0.365 3.605 3.960 0.017 0.000 0.282 96 G HA3 -0.365 3.605 3.960 0.017 0.000 0.282 96 G C 0.985 175.920 174.900 0.059 0.000 1.014 96 G CA 0.991 46.121 45.100 0.051 0.000 0.812 96 G HN 0.443 nan 8.290 nan 0.000 0.508 97 M N 0.266 119.914 119.600 0.080 0.000 2.349 97 M HA 0.021 4.511 4.480 0.017 0.000 0.266 97 M C 1.945 178.269 176.300 0.041 0.000 1.076 97 M CA 0.829 56.167 55.300 0.063 0.000 1.126 97 M CB -0.567 32.080 32.600 0.077 0.000 1.392 97 M HN 0.635 nan 8.290 nan 0.000 0.440 98 N N 0.000 118.723 118.700 0.038 0.000 1.763 98 N HA 0.000 4.750 4.740 0.017 0.000 0.220 98 N CA 0.000 53.065 53.050 0.025 0.000 0.885 98 N CB 0.000 38.498 38.487 0.018 0.000 1.341 98 N HN 0.000 nan 8.380 nan 0.000 0.667