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 3oar_1_G DATA FIRST_RESID 2 DATA SEQUENCE RRRVIGQRKI LPDPKFGSEL LAKFVNILMV DGKKSTAESI VYSALETLAQ DATA SEQUENCE RSGKSELEAF EVALENVRPT VEVKSRRVGG STYQVPVEVR PVRRNALAMR DATA SEQUENCE WIVEAARKRG DKSMALRLAN ELSDAAENKG TAVKKREDVH RMAEANKAFA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.302 176.300 0.003 0.000 0.893 2 R CA 0.000 56.102 56.100 0.003 0.000 0.921 2 R CB 0.000 30.302 30.300 0.003 0.000 0.687 3 R N 1.115 121.617 120.500 0.003 0.000 2.115 3 R HA 0.078 4.418 4.340 0.000 0.000 0.226 3 R C 1.160 177.461 176.300 0.002 0.000 1.100 3 R CA 0.801 56.902 56.100 0.002 0.000 0.980 3 R CB -0.379 29.922 30.300 0.002 0.000 0.875 3 R HN -0.015 nan 8.270 nan 0.000 0.445 4 R N 1.666 122.167 120.500 0.002 0.000 2.637 4 R HA 0.122 4.462 4.340 0.000 0.000 0.269 4 R C -0.419 175.882 176.300 0.002 0.000 1.089 4 R CA -0.081 56.020 56.100 0.002 0.000 1.177 4 R CB 1.032 31.334 30.300 0.002 0.000 1.091 4 R HN 0.052 nan 8.270 nan 0.000 0.540 5 V N 3.010 122.925 119.914 0.002 0.000 2.502 5 V HA 0.287 4.407 4.120 0.000 0.000 0.261 5 V C 0.431 176.526 176.094 0.003 0.000 0.996 5 V CA -0.875 61.426 62.300 0.003 0.000 1.095 5 V CB -0.449 31.376 31.823 0.002 0.000 1.325 5 V HN 0.805 nan 8.190 nan 0.000 0.574 6 I N 1.221 121.793 120.570 0.003 0.000 2.815 6 I HA 0.423 4.593 4.170 0.000 0.000 0.291 6 I C 1.438 177.557 176.117 0.003 0.000 1.209 6 I CA 0.970 62.271 61.300 0.003 0.000 1.431 6 I CB 1.338 39.340 38.000 0.003 0.000 1.351 6 I HN 0.402 nan 8.210 nan 0.000 0.585 7 G N 5.428 114.229 108.800 0.003 0.000 2.496 7 G HA2 0.010 3.970 3.960 0.000 0.000 0.214 7 G HA3 0.010 3.970 3.960 0.000 0.000 0.214 7 G C 0.487 175.389 174.900 0.004 0.000 1.234 7 G CA 0.618 45.720 45.100 0.004 0.000 0.807 7 G HN 0.699 nan 8.290 nan 0.000 0.543 8 Q N -1.916 117.886 119.800 0.004 0.000 2.919 8 Q HA 0.208 4.548 4.340 0.000 0.000 0.323 8 Q C -0.474 175.528 176.000 0.003 0.000 0.829 8 Q CA -0.634 55.171 55.803 0.004 0.000 0.803 8 Q CB 1.104 29.845 28.738 0.005 0.000 1.423 8 Q HN 0.536 nan 8.270 nan 0.000 0.478 9 R N 0.228 120.730 120.500 0.003 0.000 2.515 9 R HA 0.692 5.032 4.340 0.000 0.000 0.209 9 R C -0.690 175.612 176.300 0.003 0.000 1.255 9 R CA -0.390 55.711 56.100 0.002 0.000 1.006 9 R CB 0.197 30.498 30.300 0.001 0.000 1.839 9 R HN 0.441 nan 8.270 nan 0.000 0.514 10 K N 0.622 121.024 120.400 0.002 0.000 2.599 10 K HA 0.253 4.573 4.320 0.000 0.000 0.300 10 K C -0.401 176.201 176.600 0.003 0.000 1.437 10 K CA -0.155 56.134 56.287 0.003 0.000 0.989 10 K CB -0.528 31.974 32.500 0.002 0.000 1.423 10 K HN 0.706 nan 8.250 nan 0.000 0.507 11 I N 0.076 120.648 120.570 0.004 0.000 2.823 11 I HA 0.487 4.657 4.170 0.000 0.000 0.290 11 I C 0.308 176.428 176.117 0.005 0.000 1.091 11 I CA -1.185 60.117 61.300 0.003 0.000 1.365 11 I CB 0.600 38.602 38.000 0.003 0.000 1.427 11 I HN 0.405 nan 8.210 nan 0.000 0.583 12 L N 3.409 124.634 121.223 0.003 0.000 2.417 12 L HA 0.636 4.976 4.340 0.000 0.000 0.268 12 L C -2.386 174.490 176.870 0.009 0.000 1.158 12 L CA -1.762 53.081 54.840 0.004 0.000 0.819 12 L CB -1.045 41.015 42.059 0.001 0.000 1.112 12 L HN 0.556 nan 8.230 nan 0.000 0.458 13 P HA 0.037 nan 4.420 nan 0.000 0.288 13 P C -0.572 176.744 177.300 0.027 0.000 1.291 13 P CA -0.374 62.740 63.100 0.023 0.000 0.766 13 P CB 0.416 32.128 31.700 0.021 0.000 1.242 14 D N -0.264 120.168 120.400 0.052 0.000 2.382 14 D HA 0.035 4.675 4.640 0.000 0.000 0.245 14 D C -1.202 175.127 176.300 0.048 0.000 1.120 14 D CA -1.664 52.370 54.000 0.056 0.000 0.890 14 D CB 0.627 41.505 40.800 0.130 0.000 1.201 14 D HN 0.080 nan 8.370 nan 0.000 0.433 15 P HA -0.160 nan 4.420 nan 0.000 0.213 15 P C 0.914 178.241 177.300 0.046 0.000 1.170 15 P CA 1.459 64.570 63.100 0.019 0.000 0.902 15 P CB 0.472 32.170 31.700 -0.004 0.000 0.789 16 K N -2.497 117.955 120.400 0.087 0.000 2.262 16 K HA 0.091 4.411 4.320 0.000 0.000 0.200 16 K C 2.204 178.903 176.600 0.165 0.000 1.058 16 K CA 0.322 56.684 56.287 0.125 0.000 0.974 16 K CB -0.414 32.189 32.500 0.172 0.000 0.910 16 K HN 0.074 nan 8.250 nan 0.000 0.484 17 F N 1.190 121.194 119.950 0.090 0.000 2.104 17 F HA 0.122 4.649 4.527 0.000 0.000 0.288 17 F C 0.689 176.506 175.800 0.028 0.000 1.107 17 F CA 1.749 59.797 58.000 0.080 0.000 1.208 17 F CB 0.359 39.445 39.000 0.145 0.000 1.033 17 F HN 0.209 nan 8.300 nan 0.000 0.478 18 G N 1.205 110.149 108.800 0.240 0.000 3.035 18 G HA2 0.007 3.967 3.960 0.000 0.000 0.214 18 G HA3 0.007 3.967 3.960 0.000 0.000 0.214 18 G C -0.630 174.391 174.900 0.203 0.000 1.063 18 G CA 0.074 45.230 45.100 0.094 0.000 1.109 18 G HN 0.555 nan 8.290 nan 0.000 0.563 19 S N -0.375 115.481 115.700 0.261 0.000 2.478 19 S HA 0.633 5.103 4.470 0.000 0.000 0.312 19 S C 1.312 175.953 174.600 0.069 0.000 1.094 19 S CA -0.340 57.971 58.200 0.186 0.000 1.081 19 S CB 1.170 64.436 63.200 0.110 0.000 1.007 19 S HN 0.288 nan 8.310 nan 0.000 0.475 20 E N 3.717 123.944 120.200 0.045 0.000 2.028 20 E HA -0.079 4.271 4.350 0.000 0.000 0.191 20 E C 1.746 178.358 176.600 0.021 0.000 0.988 20 E CA 1.160 57.576 56.400 0.027 0.000 0.799 20 E CB -0.360 29.353 29.700 0.022 0.000 0.755 20 E HN 0.622 nan 8.360 nan 0.000 0.447 21 L N 0.899 122.123 121.223 0.002 0.000 1.994 21 L HA -0.123 4.217 4.340 0.000 0.000 0.208 21 L C 2.652 179.550 176.870 0.047 0.000 1.071 21 L CA 1.082 55.930 54.840 0.013 0.000 0.745 21 L CB -0.835 41.206 42.059 -0.030 0.000 0.892 21 L HN 0.102 nan 8.230 nan 0.000 0.431 22 L N -0.663 120.532 121.223 -0.046 0.000 2.131 22 L HA -0.200 4.140 4.340 0.000 0.000 0.210 22 L C 2.549 179.468 176.870 0.081 0.000 1.092 22 L CA 1.358 56.206 54.840 0.013 0.000 0.759 22 L CB -0.331 41.633 42.059 -0.158 0.000 0.903 22 L HN 0.257 nan 8.230 nan 0.000 0.435 23 A N -0.109 122.737 122.820 0.042 0.000 1.948 23 A HA -0.297 4.023 4.320 0.000 0.000 0.220 23 A C 2.391 179.998 177.584 0.037 0.000 1.177 23 A CA 2.233 54.290 52.037 0.033 0.000 0.636 23 A CB -0.443 18.574 19.000 0.027 0.000 0.815 23 A HN 0.522 nan 8.150 nan 0.000 0.449 24 K N -2.462 117.973 120.400 0.057 0.000 2.354 24 K HA 0.179 4.499 4.320 0.000 0.000 0.194 24 K C 1.347 177.985 176.600 0.064 0.000 1.038 24 K CA 0.060 56.373 56.287 0.043 0.000 1.052 24 K CB -0.040 32.480 32.500 0.034 0.000 0.861 24 K HN 0.399 nan 8.250 nan 0.000 0.535 25 F N 0.971 120.901 119.950 -0.032 0.000 2.234 25 F HA -0.132 4.395 4.527 0.000 0.000 0.296 25 F C 1.611 177.400 175.800 -0.019 0.000 1.089 25 F CA 1.090 59.081 58.000 -0.015 0.000 1.343 25 F CB 0.074 39.066 39.000 -0.012 0.000 1.040 25 F HN -0.123 nan 8.300 nan 0.000 0.498 26 V N -0.924 119.023 119.914 0.055 0.000 2.427 26 V HA -0.221 3.899 4.120 0.000 0.000 0.248 26 V C 1.929 177.958 176.094 -0.109 0.000 1.051 26 V CA 2.177 64.453 62.300 -0.040 0.000 1.048 26 V CB -1.197 30.621 31.823 -0.008 0.000 0.666 26 V HN 0.260 nan 8.190 nan 0.000 0.456 27 N N 0.791 119.443 118.700 -0.081 0.000 2.171 27 N HA 0.010 4.750 4.740 0.000 0.000 0.184 27 N C 1.774 177.213 175.510 -0.119 0.000 1.021 27 N CA 1.572 54.574 53.050 -0.080 0.000 0.854 27 N CB -0.471 37.987 38.487 -0.048 0.000 0.994 27 N HN 0.359 nan 8.380 nan 0.000 0.426 28 I N 0.851 121.323 120.570 -0.163 0.000 2.145 28 I HA -0.242 3.928 4.170 0.000 0.000 0.244 28 I C 1.998 177.981 176.117 -0.223 0.000 1.075 28 I CA 0.881 62.062 61.300 -0.199 0.000 1.332 28 I CB -0.989 36.849 38.000 -0.270 0.000 1.033 28 I HN 0.162 nan 8.210 nan 0.000 0.410 29 L N 0.139 121.180 121.223 -0.303 0.000 1.871 29 L HA -0.116 4.224 4.340 0.000 0.000 0.229 29 L C 1.487 178.277 176.870 -0.134 0.000 1.092 29 L CA 1.283 55.986 54.840 -0.228 0.000 0.815 29 L CB -0.502 41.412 42.059 -0.242 0.000 0.891 29 L HN 0.266 nan 8.230 nan 0.000 0.428 30 M N -1.994 117.541 119.600 -0.108 0.000 7.319 30 M HA -0.251 4.230 4.480 0.000 0.000 0.290 30 M C -0.258 176.009 176.300 -0.055 0.000 0.480 30 M CA 1.646 56.903 55.300 -0.071 0.000 1.311 30 M CB -0.881 31.680 32.600 -0.066 0.000 0.421 30 M HN 0.485 nan 8.290 nan 0.000 0.257 31 V N -0.329 119.560 119.914 -0.041 0.000 2.890 31 V HA 0.107 4.227 4.120 0.000 0.000 0.270 31 V C -1.338 174.742 176.094 -0.024 0.000 1.889 31 V CA 0.415 62.697 62.300 -0.030 0.000 0.897 31 V CB 1.698 33.505 31.823 -0.027 0.000 1.373 31 V HN 1.060 nan 8.190 nan 0.000 0.417 32 D N 2.315 122.704 120.400 -0.018 0.000 2.792 32 D HA -0.146 4.494 4.640 0.000 0.000 0.231 32 D C 1.059 177.350 176.300 -0.015 0.000 1.160 32 D CA 2.525 56.516 54.000 -0.015 0.000 0.697 32 D CB -1.337 39.456 40.800 -0.013 0.000 1.070 32 D HN 2.045 nan 8.370 nan 0.000 0.426 33 G N -0.265 108.524 108.800 -0.018 0.000 2.361 33 G HA2 -0.414 3.546 3.960 0.000 0.000 0.294 33 G HA3 -0.414 3.546 3.960 0.000 0.000 0.294 33 G C 0.200 175.089 174.900 -0.018 0.000 1.004 33 G CA 0.834 45.923 45.100 -0.018 0.000 0.870 33 G HN 0.492 nan 8.290 nan 0.000 0.510 34 K N 0.062 120.450 120.400 -0.020 0.000 2.360 34 K HA 0.272 4.592 4.320 0.000 0.000 0.235 34 K C 0.437 177.023 176.600 -0.024 0.000 1.077 34 K CA -0.455 55.821 56.287 -0.019 0.000 1.035 34 K CB 0.889 33.379 32.500 -0.017 0.000 1.623 34 K HN 0.212 nan 8.250 nan 0.000 0.462 35 K N 1.910 122.295 120.400 -0.025 0.000 2.127 35 K HA 0.065 4.385 4.320 0.000 0.000 0.261 35 K C 0.109 176.691 176.600 -0.029 0.000 1.129 35 K CA 0.094 56.363 56.287 -0.031 0.000 0.993 35 K CB 0.240 32.722 32.500 -0.031 0.000 1.410 35 K HN 0.454 nan 8.250 nan 0.000 0.380 36 S N 1.027 116.709 115.700 -0.030 0.000 5.037 36 S HA -0.053 4.417 4.470 0.000 0.000 0.158 36 S C 0.922 175.507 174.600 -0.025 0.000 1.095 36 S CA 0.029 58.212 58.200 -0.027 0.000 1.338 36 S CB -0.041 63.148 63.200 -0.019 0.000 1.762 36 S HN 0.514 nan 8.310 nan 0.000 0.498 37 T N 2.233 116.775 114.554 -0.019 0.000 3.113 37 T HA 0.323 4.673 4.350 0.000 0.000 0.263 37 T C 1.609 176.298 174.700 -0.018 0.000 1.143 37 T CA 1.023 63.115 62.100 -0.014 0.000 1.090 37 T CB -0.096 68.766 68.868 -0.010 0.000 0.922 37 T HN 0.531 nan 8.240 nan 0.000 0.521 38 A N 1.777 124.580 122.820 -0.028 0.000 1.975 38 A HA 0.061 4.381 4.320 0.000 0.000 0.215 38 A C 2.000 179.564 177.584 -0.033 0.000 1.170 38 A CA 0.588 52.603 52.037 -0.037 0.000 0.656 38 A CB -0.097 18.871 19.000 -0.053 0.000 0.821 38 A HN 0.490 nan 8.150 nan 0.000 0.449 39 E N 0.022 120.196 120.200 -0.045 0.000 2.479 39 E HA 0.073 4.423 4.350 0.000 0.000 0.193 39 E C 1.299 177.872 176.600 -0.046 0.000 1.049 39 E CA 0.300 56.657 56.400 -0.072 0.000 0.870 39 E CB 0.206 29.836 29.700 -0.115 0.000 0.944 39 E HN 0.473 nan 8.360 nan 0.000 0.492 40 S N 0.650 116.340 115.700 -0.016 0.000 2.496 40 S HA 0.096 4.566 4.470 0.000 0.000 0.224 40 S C 1.493 176.109 174.600 0.027 0.000 0.996 40 S CA 0.436 58.641 58.200 0.007 0.000 0.927 40 S CB 0.186 63.389 63.200 0.005 0.000 0.774 40 S HN 0.248 nan 8.310 nan 0.000 0.524 41 I N 1.504 122.090 120.570 0.026 0.000 3.889 41 I HA 0.220 4.390 4.170 0.000 0.000 0.332 41 I C -0.666 175.501 176.117 0.084 0.000 1.493 41 I CA 0.046 61.375 61.300 0.049 0.000 1.158 41 I CB 0.406 38.428 38.000 0.036 0.000 1.117 41 I HN -0.018 nan 8.210 nan 0.000 0.411 42 V N -0.289 119.671 119.914 0.076 0.000 2.823 42 V HA 0.349 4.469 4.120 0.000 0.000 0.312 42 V C 0.275 176.487 176.094 0.196 0.000 1.072 42 V CA -0.452 61.920 62.300 0.119 0.000 0.937 42 V CB 1.664 33.507 31.823 0.034 0.000 1.013 42 V HN 0.406 nan 8.190 nan 0.000 0.430 43 Y N 1.222 121.526 120.300 0.007 0.000 4.916 43 Y HA -0.338 4.212 4.550 0.000 0.000 0.247 43 Y C 1.822 177.727 175.900 0.008 0.000 0.962 43 Y CA 0.924 59.021 58.100 -0.005 0.000 1.933 43 Y CB -1.128 37.330 38.460 -0.004 0.000 1.451 43 Y HN 0.684 nan 8.280 nan 0.000 0.539 44 S N -1.111 114.689 115.700 0.167 0.000 2.727 44 S HA 0.439 4.909 4.470 0.000 0.000 0.249 44 S C 1.333 175.980 174.600 0.078 0.000 1.079 44 S CA 0.403 58.661 58.200 0.097 0.000 0.912 44 S CB 0.259 63.507 63.200 0.081 0.000 0.861 44 S HN 0.376 nan 8.310 nan 0.000 0.484 45 A N 0.910 123.786 122.820 0.094 0.000 2.379 45 A HA 0.470 4.790 4.320 0.000 0.000 0.236 45 A C 1.345 178.986 177.584 0.095 0.000 1.272 45 A CA 0.054 52.141 52.037 0.085 0.000 0.886 45 A CB -0.217 18.838 19.000 0.091 0.000 0.962 45 A HN 0.496 nan 8.150 nan 0.000 0.504 46 L N -1.685 119.595 121.223 0.096 0.000 2.575 46 L HA 0.328 4.668 4.340 0.000 0.000 0.228 46 L C 0.949 177.836 176.870 0.029 0.000 1.075 46 L CA 1.081 55.967 54.840 0.077 0.000 0.867 46 L CB 0.109 42.220 42.059 0.087 0.000 1.097 46 L HN 0.174 nan 8.230 nan 0.000 0.485 47 E N -0.290 119.924 120.200 0.023 0.000 2.445 47 E HA 0.125 4.475 4.350 0.000 0.000 0.189 47 E C 0.204 176.810 176.600 0.010 0.000 1.069 47 E CA 0.404 56.805 56.400 0.002 0.000 0.871 47 E CB -0.039 29.660 29.700 -0.001 0.000 0.991 47 E HN 0.439 nan 8.360 nan 0.000 0.481 48 T N 0.337 114.903 114.554 0.020 0.000 3.339 48 T HA 0.203 4.553 4.350 0.000 0.000 0.292 48 T C 0.747 175.458 174.700 0.017 0.000 1.012 48 T CA -0.253 61.858 62.100 0.017 0.000 0.937 48 T CB 0.355 69.236 68.868 0.022 0.000 1.164 48 T HN 0.038 nan 8.240 nan 0.000 0.509 49 L N -0.002 121.231 121.223 0.017 0.000 3.689 49 L HA 0.542 4.882 4.340 0.000 0.000 0.344 49 L C 1.574 178.450 176.870 0.009 0.000 1.221 49 L CA 0.381 55.229 54.840 0.014 0.000 1.171 49 L CB -0.308 41.764 42.059 0.022 0.000 1.540 49 L HN 0.234 nan 8.230 nan 0.000 0.631 50 A N 0.463 123.286 122.820 0.005 0.000 1.903 50 A HA -0.135 4.185 4.320 0.000 0.000 0.213 50 A C 1.893 179.475 177.584 -0.003 0.000 1.185 50 A CA 1.371 53.406 52.037 -0.003 0.000 0.628 50 A CB -0.089 18.902 19.000 -0.015 0.000 0.830 50 A HN 0.651 nan 8.150 nan 0.000 0.446 51 Q N -1.153 118.646 119.800 -0.003 0.000 2.392 51 Q HA 0.179 4.519 4.340 0.000 0.000 0.219 51 Q C 1.680 177.680 176.000 -0.001 0.000 0.895 51 Q CA -0.184 55.617 55.803 -0.002 0.000 0.929 51 Q CB 0.005 28.741 28.738 -0.003 0.000 1.077 51 Q HN 0.527 nan 8.270 nan 0.000 0.532 52 R N 0.920 121.421 120.500 0.001 0.000 1.240 52 R HA 0.049 4.389 4.340 0.000 0.000 0.091 52 R C 1.846 178.146 176.300 -0.000 0.000 0.586 52 R CA 1.219 57.319 56.100 0.001 0.000 1.956 52 R CB -0.678 29.623 30.300 0.002 0.000 0.524 52 R HN 0.081 nan 8.270 nan 0.000 0.749 53 S N 0.145 115.845 115.700 -0.001 0.000 2.650 53 S HA 0.127 4.597 4.470 0.000 0.000 0.219 53 S C 0.229 174.826 174.600 -0.004 0.000 0.960 53 S CA -0.020 58.178 58.200 -0.003 0.000 0.925 53 S CB -0.283 62.914 63.200 -0.005 0.000 0.775 53 S HN 0.499 nan 8.310 nan 0.000 0.525 54 G N 0.703 109.502 108.800 -0.001 0.000 2.417 54 G HA2 0.577 4.537 3.960 0.000 0.000 0.334 54 G HA3 0.577 4.537 3.960 0.000 0.000 0.334 54 G C -1.281 173.619 174.900 0.001 0.000 1.150 54 G CA -0.877 44.223 45.100 0.000 0.000 0.923 54 G HN 0.298 nan 8.290 nan 0.000 0.485 55 K N 1.268 121.669 120.400 0.003 0.000 2.533 55 K HA 0.616 4.936 4.320 0.000 0.000 0.207 55 K C 0.235 176.837 176.600 0.003 0.000 1.052 55 K CA -0.325 55.964 56.287 0.003 0.000 1.030 55 K CB 0.939 33.441 32.500 0.004 0.000 1.522 55 K HN 0.716 nan 8.250 nan 0.000 0.543 56 S N 0.853 116.553 115.700 0.000 0.000 3.756 56 S HA -0.216 4.254 4.470 0.000 0.000 0.640 56 S C 0.180 174.778 174.600 -0.003 0.000 2.059 56 S CA 0.563 58.761 58.200 -0.002 0.000 2.224 56 S CB -0.291 62.909 63.200 0.000 0.000 0.327 56 S HN 0.695 nan 8.310 nan 0.000 1.789 57 E N 0.492 120.688 120.200 -0.007 0.000 2.558 57 E HA 0.285 4.635 4.350 0.000 0.000 0.205 57 E C 0.917 177.518 176.600 0.000 0.000 1.006 57 E CA 0.290 56.680 56.400 -0.016 0.000 0.961 57 E CB 0.019 29.695 29.700 -0.039 0.000 1.044 57 E HN 0.495 nan 8.360 nan 0.000 0.465 58 L N -0.931 120.298 121.223 0.011 0.000 2.622 58 L HA 0.161 4.501 4.340 0.000 0.000 0.233 58 L C 1.059 177.942 176.870 0.022 0.000 1.156 58 L CA 1.045 55.897 54.840 0.021 0.000 0.866 58 L CB -0.866 41.203 42.059 0.018 0.000 0.980 58 L HN 0.147 nan 8.230 nan 0.000 0.448 59 E N -1.814 118.396 120.200 0.016 0.000 2.714 59 E HA 0.413 4.763 4.350 0.000 0.000 0.240 59 E C 1.353 177.971 176.600 0.029 0.000 1.102 59 E CA 0.305 56.720 56.400 0.025 0.000 1.758 59 E CB -0.398 29.326 29.700 0.040 0.000 2.849 59 E HN -0.037 nan 8.360 nan 0.000 1.071 60 A N 0.160 123.008 122.820 0.046 0.000 4.414 60 A HA -0.300 4.020 4.320 0.000 0.000 0.259 60 A C 1.237 179.013 177.584 0.320 0.000 0.774 60 A CA 2.200 54.298 52.037 0.101 0.000 1.184 60 A CB -2.248 16.744 19.000 -0.014 0.000 1.070 60 A HN 0.515 nan 8.150 nan 0.000 0.747 61 F N -2.580 117.307 119.950 -0.105 0.000 2.671 61 F HA 0.222 4.749 4.527 0.000 0.000 0.303 61 F C 1.440 177.198 175.800 -0.069 0.000 0.935 61 F CA 0.308 58.239 58.000 -0.115 0.000 1.136 61 F CB 0.511 39.404 39.000 -0.178 0.000 0.929 61 F HN 0.123 nan 8.300 nan 0.000 0.659 62 E N 0.823 121.094 120.200 0.118 0.000 2.445 62 E HA -0.059 4.291 4.350 0.000 0.000 0.204 62 E C 1.402 178.015 176.600 0.021 0.000 1.194 62 E CA 0.251 56.686 56.400 0.058 0.000 0.950 62 E CB -0.097 29.633 29.700 0.051 0.000 0.976 62 E HN 0.215 nan 8.360 nan 0.000 0.519 63 V N -0.805 119.106 119.914 -0.005 0.000 2.795 63 V HA 0.051 4.171 4.120 0.000 0.000 0.243 63 V C 1.677 177.751 176.094 -0.032 0.000 1.069 63 V CA 1.343 63.632 62.300 -0.018 0.000 1.089 63 V CB 0.284 32.092 31.823 -0.025 0.000 0.756 63 V HN 0.326 nan 8.190 nan 0.000 0.471 64 A N -1.189 121.589 122.820 -0.070 0.000 2.379 64 A HA 0.368 4.688 4.320 0.000 0.000 0.236 64 A C 1.734 179.292 177.584 -0.044 0.000 1.272 64 A CA 0.205 52.199 52.037 -0.072 0.000 0.886 64 A CB -0.000 18.921 19.000 -0.131 0.000 0.962 64 A HN 0.444 nan 8.150 nan 0.000 0.504 65 L N -1.876 119.336 121.223 -0.018 0.000 2.388 65 L HA 0.196 4.536 4.340 0.000 0.000 0.209 65 L C 1.843 178.731 176.870 0.029 0.000 1.061 65 L CA 0.633 55.481 54.840 0.014 0.000 0.834 65 L CB 0.321 42.400 42.059 0.034 0.000 1.029 65 L HN 0.283 nan 8.230 nan 0.000 0.473 66 E N -0.055 120.159 120.200 0.023 0.000 2.435 66 E HA -0.037 4.313 4.350 0.000 0.000 0.195 66 E C 1.203 177.820 176.600 0.027 0.000 1.029 66 E CA 0.571 56.988 56.400 0.029 0.000 0.865 66 E CB 0.193 29.907 29.700 0.024 0.000 0.833 66 E HN 0.547 nan 8.360 nan 0.000 0.510 67 N N -1.081 117.629 118.700 0.017 0.000 2.523 67 N HA 0.030 4.770 4.740 0.000 0.000 0.209 67 N C -0.023 175.496 175.510 0.015 0.000 1.039 67 N CA 0.212 53.268 53.050 0.010 0.000 1.002 67 N CB 0.631 39.116 38.487 -0.004 0.000 1.270 67 N HN -0.135 nan 8.380 nan 0.000 0.481 68 V N 3.028 122.958 119.914 0.026 0.000 2.159 68 V HA 0.087 4.207 4.120 0.000 0.000 0.296 68 V C 0.145 176.301 176.094 0.103 0.000 1.762 68 V CA 0.264 62.607 62.300 0.071 0.000 1.708 68 V CB -1.336 30.542 31.823 0.093 0.000 1.484 68 V HN 0.221 nan 8.190 nan 0.000 0.512 69 R N 3.994 124.550 120.500 0.093 0.000 2.205 69 R HA 0.345 4.685 4.340 0.000 0.000 0.342 69 R C -2.695 173.711 176.300 0.176 0.000 1.058 69 R CA -1.909 54.261 56.100 0.116 0.000 0.904 69 R CB 0.580 30.941 30.300 0.102 0.000 1.089 69 R HN 0.163 nan 8.270 nan 0.000 0.471 70 P HA 0.083 nan 4.420 nan 0.000 0.249 70 P C -0.342 177.048 177.300 0.151 0.000 1.737 70 P CA 0.130 63.358 63.100 0.213 0.000 1.128 70 P CB 1.021 32.846 31.700 0.208 0.000 1.942 71 T N 0.551 115.199 114.554 0.157 0.000 3.023 71 T HA 0.129 4.479 4.350 0.000 0.000 0.249 71 T C 0.367 175.094 174.700 0.044 0.000 1.050 71 T CA 0.422 62.576 62.100 0.089 0.000 1.088 71 T CB 0.302 69.217 68.868 0.079 0.000 0.946 71 T HN -0.053 nan 8.240 nan 0.000 0.480 72 V N 2.317 122.257 119.914 0.043 0.000 2.483 72 V HA 0.542 4.662 4.120 0.000 0.000 0.297 72 V C -0.595 175.526 176.094 0.045 0.000 1.027 72 V CA -1.174 61.114 62.300 -0.020 0.000 0.855 72 V CB 1.612 33.326 31.823 -0.182 0.000 0.995 72 V HN 0.316 nan 8.190 nan 0.000 0.424 73 E N 3.378 123.600 120.200 0.036 0.000 2.179 73 E HA 0.607 4.957 4.350 0.000 0.000 0.275 73 E C -0.354 176.255 176.600 0.014 0.000 0.945 73 E CA -0.686 55.744 56.400 0.049 0.000 0.792 73 E CB 2.274 32.012 29.700 0.063 0.000 1.125 73 E HN 0.685 nan 8.360 nan 0.000 0.397 74 V N 1.640 121.560 119.914 0.011 0.000 3.051 74 V HA 0.491 4.611 4.120 0.000 0.000 0.306 74 V C -0.212 175.866 176.094 -0.026 0.000 1.083 74 V CA -0.369 61.923 62.300 -0.013 0.000 1.104 74 V CB 1.133 32.948 31.823 -0.013 0.000 1.027 74 V HN 0.711 nan 8.190 nan 0.000 0.483 75 K N 1.952 122.318 120.400 -0.056 0.000 2.532 75 K HA 0.680 5.000 4.320 0.000 0.000 0.265 75 K C -1.021 175.526 176.600 -0.089 0.000 0.948 75 K CA 0.205 56.453 56.287 -0.066 0.000 0.842 75 K CB 2.358 34.810 32.500 -0.080 0.000 1.392 75 K HN 1.257 nan 8.250 nan 0.000 0.436 76 S N 2.872 118.536 115.700 -0.060 0.000 2.756 76 S HA 0.712 5.182 4.470 0.000 0.000 0.303 76 S C -0.965 173.618 174.600 -0.028 0.000 1.135 76 S CA -0.963 57.210 58.200 -0.045 0.000 1.066 76 S CB 1.076 64.270 63.200 -0.010 0.000 1.008 76 S HN 0.462 nan 8.310 nan 0.000 0.482 77 R N 2.367 122.849 120.500 -0.029 0.000 2.512 77 R HA 0.370 4.710 4.340 0.000 0.000 0.291 77 R C -1.000 175.354 176.300 0.090 0.000 1.097 77 R CA -0.327 55.775 56.100 0.004 0.000 0.940 77 R CB 1.856 32.133 30.300 -0.039 0.000 1.198 77 R HN 0.917 nan 8.270 nan 0.000 0.429 78 R N 1.945 122.522 120.500 0.128 0.000 2.668 78 R HA 0.605 4.945 4.340 0.000 0.000 0.279 78 R C -0.868 175.546 176.300 0.191 0.000 0.976 78 R CA -0.421 55.817 56.100 0.230 0.000 0.978 78 R CB 1.624 31.989 30.300 0.109 0.000 1.133 78 R HN 0.234 nan 8.270 nan 0.000 0.484 79 V N -0.745 119.338 119.914 0.282 0.000 2.454 79 V HA 0.643 4.763 4.120 0.000 0.000 0.267 79 V C 0.160 176.336 176.094 0.138 0.000 0.993 79 V CA 0.049 62.456 62.300 0.178 0.000 0.836 79 V CB 0.670 32.592 31.823 0.164 0.000 1.055 79 V HN 1.095 nan 8.190 nan 0.000 0.452 80 G N 1.837 110.676 108.800 0.065 0.000 2.618 80 G HA2 0.389 4.349 3.960 0.000 0.000 0.180 80 G HA3 0.389 4.349 3.960 0.000 0.000 0.180 80 G C 0.850 175.745 174.900 -0.008 0.000 1.092 80 G CA 0.003 45.122 45.100 0.032 0.000 0.856 80 G HN 2.558 nan 8.290 nan 0.000 0.496 81 G N -1.247 107.543 108.800 -0.016 0.000 2.272 81 G HA2 0.075 4.035 3.960 0.000 0.000 0.280 81 G HA3 0.075 4.035 3.960 0.000 0.000 0.280 81 G C 0.370 175.217 174.900 -0.088 0.000 1.067 81 G CA 0.884 45.961 45.100 -0.038 0.000 0.902 81 G HN 1.681 nan 8.290 nan 0.000 0.500 82 S N -0.985 114.640 115.700 -0.125 0.000 2.638 82 S HA 0.722 5.192 4.470 0.000 0.000 0.298 82 S C 0.963 175.446 174.600 -0.195 0.000 1.111 82 S CA 0.031 58.054 58.200 -0.295 0.000 1.027 82 S CB 1.663 64.474 63.200 -0.649 0.000 1.064 82 S HN 0.930 nan 8.310 nan 0.000 0.525 83 T N -0.731 113.691 114.554 -0.220 0.000 3.260 83 T HA 0.328 4.678 4.350 0.000 0.000 0.254 83 T C -0.238 174.506 174.700 0.073 0.000 0.951 83 T CA -0.328 61.740 62.100 -0.054 0.000 0.918 83 T CB -0.913 67.939 68.868 -0.027 0.000 1.098 83 T HN 0.502 nan 8.240 nan 0.000 0.563 84 Y N 1.832 122.195 120.300 0.104 0.000 2.511 84 Y HA 0.182 4.732 4.550 0.000 0.000 0.332 84 Y C 1.153 177.034 175.900 -0.031 0.000 1.177 84 Y CA -0.685 57.488 58.100 0.122 0.000 1.422 84 Y CB 0.616 39.112 38.460 0.060 0.000 1.271 84 Y HN 0.231 nan 8.280 nan 0.000 0.550 85 Q N 3.628 123.428 119.800 0.001 0.000 3.075 85 Q HA 0.211 4.551 4.340 0.000 0.000 0.318 85 Q C -1.326 174.225 176.000 -0.748 0.000 0.907 85 Q CA -0.337 55.331 55.803 -0.226 0.000 0.882 85 Q CB 1.269 30.006 28.738 -0.001 0.000 1.386 85 Q HN 0.434 nan 8.270 nan 0.000 0.408 86 V N 3.389 122.849 119.914 -0.758 0.000 2.405 86 V HA 0.183 4.303 4.120 0.000 0.000 0.264 86 V C -1.645 174.219 176.094 -0.385 0.000 1.048 86 V CA -1.228 60.585 62.300 -0.812 0.000 0.966 86 V CB 0.006 31.475 31.823 -0.590 0.000 1.015 86 V HN 0.352 nan 8.190 nan 0.000 0.477 87 P HA 0.239 nan 4.420 nan 0.000 0.270 87 P C -0.268 176.973 177.300 -0.098 0.000 1.227 87 P CA 0.309 63.327 63.100 -0.136 0.000 0.788 87 P CB 1.741 33.398 31.700 -0.072 0.000 0.926 88 V N 0.235 120.113 119.914 -0.061 0.000 3.076 88 V HA 0.369 4.489 4.120 0.000 0.000 0.311 88 V C -0.793 175.287 176.094 -0.023 0.000 1.461 88 V CA -0.440 61.835 62.300 -0.042 0.000 1.029 88 V CB 2.017 33.817 31.823 -0.038 0.000 1.061 88 V HN 0.603 nan 8.190 nan 0.000 0.474 89 E N -0.322 119.871 120.200 -0.011 0.000 2.549 89 E HA 0.838 5.188 4.350 0.000 0.000 0.200 89 E C -1.024 175.587 176.600 0.017 0.000 0.732 89 E CA 0.142 56.543 56.400 0.002 0.000 0.987 89 E CB 1.206 30.904 29.700 -0.003 0.000 1.810 89 E HN 0.963 nan 8.360 nan 0.000 0.377 90 V N -3.088 116.840 119.914 0.023 0.000 3.156 90 V HA 0.663 4.783 4.120 0.000 0.000 0.306 90 V C -0.925 175.184 176.094 0.026 0.000 1.468 90 V CA -1.161 61.158 62.300 0.030 0.000 1.047 90 V CB 1.760 33.613 31.823 0.050 0.000 1.078 90 V HN 0.506 nan 8.190 nan 0.000 0.468 91 R N -0.308 120.208 120.500 0.026 0.000 2.919 91 R HA 0.543 4.883 4.340 0.000 0.000 0.260 91 R C -2.164 174.151 176.300 0.026 0.000 1.067 91 R CA -2.040 54.074 56.100 0.023 0.000 1.003 91 R CB 2.272 32.582 30.300 0.017 0.000 1.192 91 R HN 0.524 nan 8.270 nan 0.000 0.488 92 P HA -0.209 nan 4.420 nan 0.000 0.218 92 P C 1.204 178.517 177.300 0.023 0.000 1.147 92 P CA 0.967 64.081 63.100 0.024 0.000 0.827 92 P CB 0.190 31.903 31.700 0.021 0.000 0.778 93 V N 0.134 120.060 119.914 0.020 0.000 2.219 93 V HA -0.287 3.833 4.120 0.000 0.000 0.248 93 V C 2.438 178.542 176.094 0.016 0.000 1.053 93 V CA 2.117 64.428 62.300 0.017 0.000 1.009 93 V CB -0.880 30.952 31.823 0.016 0.000 0.636 93 V HN 0.165 nan 8.190 nan 0.000 0.445 94 R N -0.693 119.821 120.500 0.024 0.000 2.161 94 R HA 0.057 4.397 4.340 0.000 0.000 0.213 94 R C 2.370 178.689 176.300 0.032 0.000 1.055 94 R CA 0.278 56.394 56.100 0.027 0.000 0.996 94 R CB -0.344 29.987 30.300 0.052 0.000 0.901 94 R HN 0.399 nan 8.270 nan 0.000 0.456 95 R N 0.880 121.405 120.500 0.041 0.000 2.185 95 R HA -0.102 4.238 4.340 0.000 0.000 0.247 95 R C 1.102 177.422 176.300 0.034 0.000 1.159 95 R CA 1.274 57.404 56.100 0.049 0.000 0.988 95 R CB -0.117 30.210 30.300 0.045 0.000 0.871 95 R HN 0.377 nan 8.270 nan 0.000 0.458 96 N N -0.626 118.085 118.700 0.019 0.000 2.684 96 N HA 0.041 4.781 4.740 0.000 0.000 0.220 96 N C 1.503 177.006 175.510 -0.012 0.000 1.037 96 N CA 0.832 53.892 53.050 0.017 0.000 0.975 96 N CB -0.375 38.131 38.487 0.032 0.000 1.426 96 N HN 0.046 nan 8.380 nan 0.000 0.450 97 A N 1.460 124.269 122.820 -0.018 0.000 2.178 97 A HA 0.038 4.358 4.320 0.000 0.000 0.218 97 A C 2.188 179.679 177.584 -0.156 0.000 1.157 97 A CA 0.706 52.716 52.037 -0.045 0.000 0.689 97 A CB -0.609 18.375 19.000 -0.025 0.000 0.787 97 A HN 0.164 nan 8.150 nan 0.000 0.465 98 L N -1.324 119.771 121.223 -0.213 0.000 2.095 98 L HA -0.098 4.242 4.340 0.000 0.000 0.204 98 L C 3.071 179.311 176.870 -1.050 0.000 1.080 98 L CA 0.742 55.289 54.840 -0.488 0.000 0.759 98 L CB -0.689 41.239 42.059 -0.217 0.000 0.914 98 L HN 0.438 nan 8.230 nan 0.000 0.439 99 A N 1.563 124.002 122.820 -0.635 0.000 1.859 99 A HA -0.325 3.995 4.320 0.000 0.000 0.218 99 A C 2.288 179.566 177.584 -0.511 0.000 1.242 99 A CA 2.703 54.423 52.037 -0.528 0.000 0.661 99 A CB -0.908 17.993 19.000 -0.165 0.000 0.842 99 A HN 0.509 nan 8.150 nan 0.000 0.455 100 M N -1.950 117.511 119.600 -0.233 0.000 2.255 100 M HA -0.183 4.297 4.480 0.000 0.000 0.259 100 M C 1.788 177.926 176.300 -0.271 0.000 1.071 100 M CA 2.526 57.752 55.300 -0.124 0.000 1.074 100 M CB -0.996 31.634 32.600 0.049 0.000 1.384 100 M HN 0.279 nan 8.290 nan 0.000 0.415 101 R N 0.652 120.852 120.500 -0.500 0.000 2.200 101 R HA -0.095 4.245 4.340 0.000 0.000 0.234 101 R C 1.335 177.456 176.300 -0.297 0.000 1.127 101 R CA 1.840 57.659 56.100 -0.468 0.000 0.989 101 R CB -0.238 29.706 30.300 -0.594 0.000 0.869 101 R HN 0.763 nan 8.270 nan 0.000 0.459 102 W N -1.997 119.302 121.300 -0.002 0.000 2.725 102 W HA 0.323 4.983 4.660 0.000 0.000 0.336 102 W C 0.920 177.433 176.519 -0.009 0.000 1.012 102 W CA -0.610 56.731 57.345 -0.007 0.000 1.566 102 W CB -0.313 29.144 29.460 -0.004 0.000 1.068 102 W HN -0.030 nan 8.180 nan 0.000 0.546 103 I N 1.681 122.306 120.570 0.090 0.000 2.916 103 I HA -0.195 3.975 4.170 0.000 0.000 0.267 103 I C 2.029 178.172 176.117 0.042 0.000 1.263 103 I CA 1.161 62.498 61.300 0.061 0.000 1.471 103 I CB -0.305 37.706 38.000 0.017 0.000 1.089 103 I HN -0.198 nan 8.210 nan 0.000 0.468 104 V N -3.125 116.809 119.914 0.033 0.000 3.647 104 V HA 0.083 4.203 4.120 0.000 0.000 0.279 104 V C 1.897 178.016 176.094 0.041 0.000 1.314 104 V CA 0.483 62.793 62.300 0.016 0.000 1.125 104 V CB 0.016 31.827 31.823 -0.019 0.000 0.907 104 V HN 0.210 nan 8.190 nan 0.000 0.434 105 E N 2.347 122.594 120.200 0.079 0.000 2.047 105 E HA 0.045 4.395 4.350 0.000 0.000 0.191 105 E C 1.841 178.469 176.600 0.046 0.000 0.987 105 E CA 1.767 58.211 56.400 0.074 0.000 0.799 105 E CB -0.260 29.503 29.700 0.106 0.000 0.752 105 E HN 0.697 nan 8.360 nan 0.000 0.449 106 A N -0.745 122.102 122.820 0.046 0.000 2.545 106 A HA 0.616 4.936 4.320 0.000 0.000 0.277 106 A C 1.241 178.839 177.584 0.024 0.000 1.301 106 A CA 0.528 52.583 52.037 0.029 0.000 0.935 106 A CB -0.020 18.997 19.000 0.027 0.000 1.093 106 A HN 0.306 nan 8.150 nan 0.000 0.519 107 A N 0.660 123.494 122.820 0.024 0.000 1.991 107 A HA 0.120 4.440 4.320 0.000 0.000 0.217 107 A C 1.883 179.475 177.584 0.014 0.000 1.487 107 A CA 0.726 52.774 52.037 0.018 0.000 0.603 107 A CB -0.399 18.610 19.000 0.015 0.000 1.112 107 A HN 0.376 nan 8.150 nan 0.000 0.492 108 R N 0.191 120.698 120.500 0.010 0.000 2.285 108 R HA -0.011 4.329 4.340 0.000 0.000 0.213 108 R C -0.026 176.279 176.300 0.009 0.000 1.068 108 R CA 0.738 56.842 56.100 0.008 0.000 1.004 108 R CB -0.136 30.166 30.300 0.004 0.000 0.873 108 R HN 0.368 nan 8.270 nan 0.000 0.467 109 K N 0.885 121.292 120.400 0.011 0.000 2.535 109 K HA 0.147 4.467 4.320 0.000 0.000 0.242 109 K C -0.210 176.396 176.600 0.010 0.000 1.210 109 K CA -0.126 56.167 56.287 0.011 0.000 1.178 109 K CB 0.711 33.219 32.500 0.013 0.000 1.778 109 K HN -0.095 nan 8.250 nan 0.000 0.372 110 R N -1.362 119.143 120.500 0.008 0.000 3.006 110 R HA 0.336 4.676 4.340 0.000 0.000 0.261 110 R C 0.546 176.850 176.300 0.006 0.000 1.113 110 R CA -0.290 55.815 56.100 0.007 0.000 0.973 110 R CB 0.140 30.445 30.300 0.009 0.000 1.341 110 R HN 0.172 nan 8.270 nan 0.000 0.437 111 G N -0.826 107.978 108.800 0.006 0.000 2.887 111 G HA2 0.084 4.044 3.960 0.000 0.000 0.211 111 G HA3 0.084 4.044 3.960 0.000 0.000 0.211 111 G C -0.627 174.277 174.900 0.006 0.000 1.152 111 G CA -0.029 45.074 45.100 0.005 0.000 0.769 111 G HN 0.527 nan 8.290 nan 0.000 0.541 112 D N 0.756 121.160 120.400 0.007 0.000 2.478 112 D HA 0.129 4.769 4.640 0.000 0.000 0.234 112 D C 1.349 177.654 176.300 0.008 0.000 1.154 112 D CA 0.349 54.354 54.000 0.008 0.000 0.874 112 D CB 1.221 42.027 40.800 0.009 0.000 1.198 112 D HN 0.084 nan 8.370 nan 0.000 0.455 113 K N 0.699 121.104 120.400 0.008 0.000 1.984 113 K HA 0.003 4.323 4.320 0.000 0.000 0.219 113 K C 0.830 177.435 176.600 0.009 0.000 1.033 113 K CA 0.550 56.842 56.287 0.008 0.000 0.983 113 K CB -0.254 32.251 32.500 0.008 0.000 0.762 113 K HN 0.283 nan 8.250 nan 0.000 0.445 114 S N 0.782 116.489 115.700 0.011 0.000 2.655 114 S HA 0.090 4.560 4.470 0.000 0.000 0.265 114 S C 0.996 175.605 174.600 0.015 0.000 1.240 114 S CA -0.497 57.710 58.200 0.012 0.000 0.986 114 S CB 0.677 63.886 63.200 0.014 0.000 0.985 114 S HN 0.216 nan 8.310 nan 0.000 0.562 115 M N 1.181 120.790 119.600 0.016 0.000 2.619 115 M HA 0.084 4.564 4.480 0.000 0.000 0.251 115 M C 1.510 177.827 176.300 0.027 0.000 1.106 115 M CA 0.312 55.624 55.300 0.019 0.000 1.086 115 M CB -1.469 31.142 32.600 0.017 0.000 1.465 115 M HN 0.765 nan 8.290 nan 0.000 0.506 116 A N -1.132 121.704 122.820 0.027 0.000 2.251 116 A HA 0.185 4.505 4.320 0.000 0.000 0.209 116 A C 1.512 179.111 177.584 0.026 0.000 1.187 116 A CA 0.536 52.592 52.037 0.032 0.000 0.823 116 A CB -0.148 18.870 19.000 0.030 0.000 0.846 116 A HN 0.423 nan 8.150 nan 0.000 0.486 117 L N -2.303 118.933 121.223 0.021 0.000 2.806 117 L HA 0.255 4.595 4.340 0.000 0.000 0.242 117 L C 2.133 179.013 176.870 0.016 0.000 1.068 117 L CA 0.541 55.392 54.840 0.017 0.000 0.923 117 L CB -0.249 41.819 42.059 0.014 0.000 1.364 117 L HN 0.147 nan 8.230 nan 0.000 0.511 118 R N 0.022 120.532 120.500 0.017 0.000 2.066 118 R HA -0.025 4.315 4.340 0.000 0.000 0.232 118 R C 1.983 178.295 176.300 0.019 0.000 1.131 118 R CA 1.843 57.952 56.100 0.016 0.000 0.955 118 R CB -0.166 30.143 30.300 0.014 0.000 0.851 118 R HN 0.255 nan 8.270 nan 0.000 0.432 119 L N -1.325 119.913 121.223 0.025 0.000 2.600 119 L HA 0.350 4.690 4.340 0.000 0.000 0.213 119 L C 2.123 179.016 176.870 0.038 0.000 1.045 119 L CA 0.605 55.464 54.840 0.032 0.000 0.863 119 L CB -0.039 42.045 42.059 0.041 0.000 1.189 119 L HN 0.082 nan 8.230 nan 0.000 0.484 120 A N 0.626 123.472 122.820 0.044 0.000 1.858 120 A HA -0.167 4.153 4.320 0.000 0.000 0.216 120 A C 1.581 179.182 177.584 0.029 0.000 1.190 120 A CA 1.901 53.966 52.037 0.046 0.000 0.617 120 A CB -0.740 18.290 19.000 0.050 0.000 0.827 120 A HN 0.565 nan 8.150 nan 0.000 0.443 121 N N -0.342 118.372 118.700 0.022 0.000 2.434 121 N HA -0.002 4.738 4.740 0.000 0.000 0.196 121 N C 1.024 176.540 175.510 0.010 0.000 1.183 121 N CA 0.472 53.531 53.050 0.014 0.000 0.849 121 N CB 0.382 38.877 38.487 0.013 0.000 0.992 121 N HN 0.651 nan 8.380 nan 0.000 0.460 122 E N -0.129 120.077 120.200 0.011 0.000 2.541 122 E HA 0.069 4.419 4.350 0.000 0.000 0.219 122 E C 1.088 177.687 176.600 -0.002 0.000 0.922 122 E CA -0.158 56.246 56.400 0.006 0.000 1.095 122 E CB 0.388 30.094 29.700 0.011 0.000 1.112 122 E HN 0.064 nan 8.360 nan 0.000 0.516 123 L N 2.266 123.486 121.223 -0.005 0.000 2.633 123 L HA -0.029 4.311 4.340 0.000 0.000 0.235 123 L C 1.995 178.844 176.870 -0.036 0.000 1.163 123 L CA 1.376 56.198 54.840 -0.031 0.000 0.859 123 L CB -1.078 40.962 42.059 -0.032 0.000 0.973 123 L HN 0.126 nan 8.230 nan 0.000 0.451 124 S N -1.741 113.948 115.700 -0.018 0.000 2.406 124 S HA -0.134 4.336 4.470 0.000 0.000 0.228 124 S C 1.295 175.884 174.600 -0.018 0.000 1.020 124 S CA 0.683 58.873 58.200 -0.016 0.000 0.965 124 S CB -0.294 62.901 63.200 -0.007 0.000 0.798 124 S HN 0.320 nan 8.310 nan 0.000 0.488 125 D N 2.397 122.787 120.400 -0.016 0.000 2.403 125 D HA 0.211 4.851 4.640 0.000 0.000 0.227 125 D C 1.795 178.082 176.300 -0.021 0.000 0.995 125 D CA 0.834 54.826 54.000 -0.013 0.000 0.928 125 D CB -0.327 40.469 40.800 -0.006 0.000 0.887 125 D HN 0.587 nan 8.370 nan 0.000 0.529 126 A N 0.634 123.432 122.820 -0.037 0.000 1.854 126 A HA 0.138 4.458 4.320 0.000 0.000 0.214 126 A C 2.229 179.790 177.584 -0.038 0.000 1.192 126 A CA 1.556 53.560 52.037 -0.054 0.000 0.611 126 A CB -0.651 18.290 19.000 -0.098 0.000 0.832 126 A HN 0.251 nan 8.150 nan 0.000 0.442 127 A N 0.443 123.244 122.820 -0.031 0.000 1.878 127 A HA -0.046 4.274 4.320 0.000 0.000 0.213 127 A C 1.998 179.573 177.584 -0.014 0.000 1.192 127 A CA 1.497 53.521 52.037 -0.020 0.000 0.619 127 A CB -0.540 18.450 19.000 -0.016 0.000 0.837 127 A HN 0.726 nan 8.150 nan 0.000 0.446 128 E N -1.336 118.855 120.200 -0.014 0.000 2.158 128 E HA -0.136 4.214 4.350 0.000 0.000 0.191 128 E C 0.223 176.817 176.600 -0.010 0.000 0.982 128 E CA 0.749 57.143 56.400 -0.010 0.000 0.823 128 E CB -0.296 29.399 29.700 -0.008 0.000 0.766 128 E HN 0.401 nan 8.360 nan 0.000 0.468 129 N N 0.703 119.396 118.700 -0.012 0.000 2.815 129 N HA -0.124 4.616 4.740 0.000 0.000 0.247 129 N C -0.882 174.622 175.510 -0.009 0.000 1.030 129 N CA 1.226 54.270 53.050 -0.011 0.000 0.881 129 N CB -0.966 37.513 38.487 -0.014 0.000 1.134 129 N HN 0.267 nan 8.380 nan 0.000 0.582 130 K N 2.024 122.419 120.400 -0.008 0.000 2.166 130 K HA 0.393 4.713 4.320 0.000 0.000 0.273 130 K C 1.331 177.928 176.600 -0.005 0.000 1.095 130 K CA 1.022 57.306 56.287 -0.006 0.000 0.985 130 K CB -0.116 32.382 32.500 -0.005 0.000 1.172 130 K HN 0.522 nan 8.250 nan 0.000 0.401 131 G N 1.500 110.297 108.800 -0.005 0.000 2.422 131 G HA2 -0.197 3.763 3.960 0.000 0.000 0.607 131 G HA3 -0.197 3.763 3.960 0.000 0.000 0.607 131 G C -0.838 174.060 174.900 -0.003 0.000 1.270 131 G CA -1.076 44.022 45.100 -0.004 0.000 0.992 131 G HN 0.265 nan 8.290 nan 0.000 0.499 132 T N 1.283 115.837 114.554 -0.000 0.000 2.743 132 T HA 0.580 4.930 4.350 0.000 0.000 0.290 132 T C 1.020 175.729 174.700 0.015 0.000 0.908 132 T CA 1.376 63.477 62.100 0.002 0.000 1.092 132 T CB 0.739 69.608 68.868 0.002 0.000 0.882 132 T HN 2.020 nan 8.240 nan 0.000 0.531 133 A N 2.768 125.599 122.820 0.020 0.000 2.487 133 A HA 0.326 4.646 4.320 0.000 0.000 0.192 133 A C 0.980 178.598 177.584 0.056 0.000 1.709 133 A CA 0.082 52.144 52.037 0.042 0.000 1.105 133 A CB 0.246 19.259 19.000 0.023 0.000 1.081 133 A HN 0.924 nan 8.150 nan 0.000 0.445 134 V N -2.792 117.138 119.914 0.025 0.000 3.440 134 V HA 0.357 4.477 4.120 0.000 0.000 0.301 134 V C 1.209 177.281 176.094 -0.037 0.000 1.555 134 V CA 0.981 63.289 62.300 0.014 0.000 1.095 134 V CB -0.231 31.589 31.823 -0.006 0.000 0.936 134 V HN 0.274 nan 8.190 nan 0.000 0.452 135 K N 1.657 122.029 120.400 -0.045 0.000 2.001 135 K HA -0.168 4.152 4.320 0.000 0.000 0.208 135 K C 2.142 178.662 176.600 -0.133 0.000 1.048 135 K CA 2.130 58.372 56.287 -0.076 0.000 0.932 135 K CB -0.045 32.419 32.500 -0.060 0.000 0.715 135 K HN 0.361 nan 8.250 nan 0.000 0.437 136 K N 1.220 121.500 120.400 -0.200 0.000 2.097 136 K HA -0.114 4.206 4.320 0.000 0.000 0.206 136 K C 2.166 178.512 176.600 -0.423 0.000 1.049 136 K CA 1.188 57.256 56.287 -0.364 0.000 0.933 136 K CB -0.200 31.942 32.500 -0.596 0.000 0.717 136 K HN 0.048 nan 8.250 nan 0.000 0.442 137 R N 0.701 120.997 120.500 -0.340 0.000 2.066 137 R HA -0.069 4.271 4.340 0.000 0.000 0.232 137 R C 1.328 177.527 176.300 -0.170 0.000 1.131 137 R CA 1.523 57.506 56.100 -0.194 0.000 0.955 137 R CB -0.236 30.105 30.300 0.069 0.000 0.851 137 R HN 0.175 nan 8.270 nan 0.000 0.432 138 E N 0.675 120.764 120.200 -0.185 0.000 2.358 138 E HA -0.081 4.269 4.350 0.000 0.000 0.195 138 E C 0.967 177.495 176.600 -0.120 0.000 1.010 138 E CA 0.445 56.708 56.400 -0.229 0.000 0.856 138 E CB -0.155 29.441 29.700 -0.173 0.000 0.795 138 E HN 0.354 nan 8.360 nan 0.000 0.504 139 D N 0.158 120.493 120.400 -0.109 0.000 2.352 139 D HA -0.030 4.610 4.640 0.000 0.000 0.232 139 D C 1.163 177.439 176.300 -0.040 0.000 1.055 139 D CA 0.121 54.078 54.000 -0.072 0.000 0.891 139 D CB 0.669 41.408 40.800 -0.100 0.000 0.897 139 D HN 0.008 nan 8.370 nan 0.000 0.529 140 V N -0.539 119.372 119.914 -0.006 0.000 3.263 140 V HA -0.024 4.096 4.120 0.000 0.000 0.248 140 V C 1.528 177.729 176.094 0.179 0.000 1.145 140 V CA 0.407 62.746 62.300 0.065 0.000 1.107 140 V CB -0.251 31.618 31.823 0.076 0.000 0.797 140 V HN 0.296 nan 8.190 nan 0.000 0.467 141 H N 0.276 119.337 119.070 -0.014 0.000 2.556 141 H HA 0.094 4.650 4.556 0.000 0.000 0.273 141 H C 1.715 177.044 175.328 0.002 0.000 1.030 141 H CA -0.097 55.951 56.048 0.000 0.000 1.156 141 H CB 0.491 30.255 29.762 0.004 0.000 1.326 141 H HN 0.286 nan 8.280 nan 0.000 0.609 142 R N -0.114 120.451 120.500 0.109 0.000 2.119 142 R HA 0.133 4.473 4.340 0.000 0.000 0.202 142 R C 1.850 178.185 176.300 0.057 0.000 1.114 142 R CA 0.216 56.354 56.100 0.064 0.000 1.089 142 R CB -0.272 30.050 30.300 0.037 0.000 1.000 142 R HN 0.278 nan 8.270 nan 0.000 0.487 143 M N 0.834 120.464 119.600 0.051 0.000 2.619 143 M HA 0.139 4.619 4.480 0.000 0.000 0.251 143 M C 1.700 178.035 176.300 0.058 0.000 1.106 143 M CA 0.591 55.927 55.300 0.059 0.000 1.086 143 M CB 0.026 32.649 32.600 0.038 0.000 1.465 143 M HN 0.141 nan 8.290 nan 0.000 0.506 144 A N 0.593 123.438 122.820 0.042 0.000 1.974 144 A HA -0.046 4.274 4.320 0.000 0.000 0.219 144 A C 1.841 179.441 177.584 0.027 0.000 1.479 144 A CA 1.060 53.106 52.037 0.016 0.000 0.615 144 A CB -0.620 18.366 19.000 -0.023 0.000 1.130 144 A HN 0.301 nan 8.150 nan 0.000 0.497 145 E N 0.388 120.591 120.200 0.006 0.000 2.007 145 E HA -0.072 4.278 4.350 0.000 0.000 0.194 145 E C 1.994 178.616 176.600 0.037 0.000 0.999 145 E CA 2.172 58.578 56.400 0.010 0.000 0.811 145 E CB -0.687 29.008 29.700 -0.009 0.000 0.762 145 E HN 0.425 nan 8.360 nan 0.000 0.450 146 A N 0.283 123.128 122.820 0.042 0.000 1.917 146 A HA -0.193 4.127 4.320 0.000 0.000 0.219 146 A C 1.375 178.991 177.584 0.054 0.000 1.182 146 A CA 1.686 53.748 52.037 0.042 0.000 0.633 146 A CB -0.757 18.267 19.000 0.040 0.000 0.819 146 A HN 0.327 nan 8.150 nan 0.000 0.448 147 N N 0.082 118.838 118.700 0.092 0.000 2.645 147 N HA 0.332 5.072 4.740 0.000 0.000 0.233 147 N C -0.716 174.956 175.510 0.269 0.000 1.058 147 N CA -0.177 52.967 53.050 0.156 0.000 0.942 147 N CB 0.259 38.876 38.487 0.216 0.000 1.210 147 N HN 0.423 nan 8.380 nan 0.000 0.512 148 K N 1.019 121.507 120.400 0.147 0.000 3.206 148 K HA 0.504 4.824 4.320 0.000 0.000 0.180 148 K C -0.617 175.957 176.600 -0.044 0.000 1.088 148 K CA -0.717 55.686 56.287 0.194 0.000 0.872 148 K CB 0.491 33.063 32.500 0.119 0.000 0.976 148 K HN 0.121 nan 8.250 nan 0.000 0.564 149 A N 1.140 123.649 122.820 -0.519 0.000 3.293 149 A HA 0.570 4.890 4.320 0.000 0.000 0.282 149 A C -0.517 176.482 177.584 -0.975 0.000 1.394 149 A CA -0.452 51.194 52.037 -0.651 0.000 1.118 149 A CB -0.881 17.783 19.000 -0.560 0.000 1.133 149 A HN 0.543 nan 8.150 nan 0.000 0.627 150 F N -0.969 118.973 119.950 -0.013 0.000 1.868 150 F HA 0.547 5.074 4.527 0.000 0.000 0.245 150 F C 1.114 176.844 175.800 -0.115 0.000 1.114 150 F CA 0.330 58.270 58.000 -0.101 0.000 1.261 150 F CB -0.105 38.762 39.000 -0.223 0.000 1.620 150 F HN 0.287 nan 8.300 nan 0.000 0.567 151 A N 0.000 122.903 122.820 0.139 0.000 2.254 151 A HA 0.000 4.320 4.320 0.000 0.000 0.244 151 A CA 0.000 52.064 52.037 0.045 0.000 0.836 151 A CB 0.000 19.007 19.000 0.012 0.000 0.831 151 A HN 0.000 nan 8.150 nan 0.000 0.486