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 2avy_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 0.000 176.303 176.300 0.005 0.000 0.893 2 R CA 0.000 56.103 56.100 0.005 0.000 0.921 2 R CB 0.000 30.302 30.300 0.004 0.000 0.687 3 R N 1.443 121.946 120.500 0.005 0.000 2.308 3 R HA 0.219 4.559 4.340 0.000 0.000 0.202 3 R C -0.096 176.207 176.300 0.005 0.000 0.898 3 R CA -0.124 55.979 56.100 0.005 0.000 1.046 3 R CB 0.187 30.490 30.300 0.004 0.000 1.026 3 R HN 0.042 nan 8.270 nan 0.000 0.512 4 R N 1.187 121.690 120.500 0.005 0.000 2.566 4 R HA -0.034 4.306 4.340 0.000 0.000 0.273 4 R C -0.765 175.538 176.300 0.005 0.000 0.981 4 R CA 0.652 56.755 56.100 0.005 0.000 1.091 4 R CB 0.356 30.659 30.300 0.005 0.000 0.924 4 R HN 0.014 nan 8.270 nan 0.000 0.411 5 V N 5.165 125.082 119.914 0.005 0.000 2.568 5 V HA 0.403 4.523 4.120 0.000 0.000 0.276 5 V C 0.126 176.223 176.094 0.005 0.000 1.002 5 V CA -0.547 61.756 62.300 0.005 0.000 0.879 5 V CB 0.058 31.884 31.823 0.005 0.000 1.040 5 V HN 0.822 nan 8.190 nan 0.000 0.457 6 I N 2.337 122.911 120.570 0.006 0.000 4.630 6 I HA 1.114 5.284 4.170 0.000 0.000 0.188 6 I C 0.717 176.838 176.117 0.006 0.000 0.920 6 I CA -0.507 60.796 61.300 0.006 0.000 1.706 6 I CB 0.873 38.877 38.000 0.006 0.000 1.234 6 I HN 0.616 nan 8.210 nan 0.000 0.390 7 G N -0.173 108.631 108.800 0.007 0.000 3.108 7 G HA2 0.483 4.443 3.960 0.000 0.000 0.268 7 G HA3 0.483 4.443 3.960 0.000 0.000 0.268 7 G C -1.731 173.174 174.900 0.008 0.000 1.361 7 G CA -0.574 44.530 45.100 0.007 0.000 1.047 7 G HN 0.670 nan 8.290 nan 0.000 0.540 8 Q N -0.665 119.140 119.800 0.009 0.000 2.256 8 Q HA 0.318 4.658 4.340 0.000 0.000 0.232 8 Q C -0.085 175.922 176.000 0.011 0.000 0.965 8 Q CA -0.663 55.146 55.803 0.011 0.000 0.908 8 Q CB 1.003 29.747 28.738 0.011 0.000 1.209 8 Q HN 0.469 nan 8.270 nan 0.000 0.489 9 R N 2.717 123.225 120.500 0.013 0.000 2.248 9 R HA 0.084 4.424 4.340 0.000 0.000 0.337 9 R C -0.758 175.552 176.300 0.016 0.000 1.106 9 R CA -0.340 55.769 56.100 0.013 0.000 0.959 9 R CB 0.287 30.595 30.300 0.014 0.000 1.075 9 R HN 0.284 nan 8.270 nan 0.000 0.480 10 K N 4.865 125.274 120.400 0.015 0.000 2.402 10 K HA 0.002 4.322 4.320 0.000 0.000 0.279 10 K C -0.649 175.962 176.600 0.019 0.000 1.082 10 K CA 0.133 56.430 56.287 0.017 0.000 1.080 10 K CB 0.026 32.534 32.500 0.015 0.000 0.899 10 K HN 0.404 nan 8.250 nan 0.000 0.469 11 I N 3.641 124.225 120.570 0.024 0.000 2.577 11 I HA 0.195 4.365 4.170 0.000 0.000 0.300 11 I C 0.097 176.231 176.117 0.029 0.000 0.990 11 I CA -0.744 60.573 61.300 0.027 0.000 1.283 11 I CB 0.514 38.535 38.000 0.035 0.000 1.411 11 I HN 0.253 nan 8.210 nan 0.000 0.515 12 L N 6.159 127.399 121.223 0.028 0.000 2.360 12 L HA 0.328 4.668 4.340 0.000 0.000 0.276 12 L C -1.774 175.120 176.870 0.040 0.000 1.121 12 L CA -1.253 53.604 54.840 0.029 0.000 0.845 12 L CB 0.400 42.473 42.059 0.023 0.000 1.143 12 L HN 0.488 nan 8.230 nan 0.000 0.452 13 P HA -0.034 nan 4.420 nan 0.000 0.270 13 P C -0.404 176.941 177.300 0.075 0.000 1.227 13 P CA -0.424 62.711 63.100 0.059 0.000 0.788 13 P CB 0.729 32.462 31.700 0.056 0.000 0.926 14 D N 0.931 121.396 120.400 0.108 0.000 2.474 14 D HA -0.065 4.575 4.640 0.000 0.000 0.232 14 D C -0.924 175.457 176.300 0.134 0.000 1.177 14 D CA -0.466 53.630 54.000 0.160 0.000 0.876 14 D CB 0.217 41.174 40.800 0.262 0.000 1.208 14 D HN 0.284 nan 8.370 nan 0.000 0.464 15 P HA -0.122 nan 4.420 nan 0.000 0.239 15 P C 0.255 177.546 177.300 -0.015 0.000 1.184 15 P CA 0.898 64.003 63.100 0.008 0.000 0.760 15 P CB 0.470 32.122 31.700 -0.080 0.000 0.884 16 K N -0.708 119.742 120.400 0.082 0.000 2.797 16 K HA 0.146 4.466 4.320 0.000 0.000 0.234 16 K C 1.656 178.209 176.600 -0.079 0.000 1.805 16 K CA 0.240 56.493 56.287 -0.056 0.000 1.052 16 K CB -0.844 31.582 32.500 -0.123 0.000 2.129 16 K HN -0.156 nan 8.250 nan 0.000 0.412 17 F N 2.251 122.259 119.950 0.097 0.000 2.373 17 F HA 0.103 4.630 4.527 0.000 0.000 0.300 17 F C 1.239 177.051 175.800 0.021 0.000 1.080 17 F CA 1.071 59.092 58.000 0.034 0.000 1.417 17 F CB -0.768 38.228 39.000 -0.008 0.000 1.070 17 F HN 0.470 nan 8.300 nan 0.000 0.546 18 G N 1.411 110.329 108.800 0.196 0.000 2.331 18 G HA2 -0.061 3.899 3.960 0.000 0.000 0.254 18 G HA3 -0.061 3.899 3.960 0.000 0.000 0.254 18 G C -0.113 174.850 174.900 0.105 0.000 0.879 18 G CA 0.396 45.565 45.100 0.115 0.000 1.287 18 G HN 0.780 nan 8.290 nan 0.000 0.383 19 S N 0.809 116.564 115.700 0.092 0.000 2.689 19 S HA 0.526 4.996 4.470 0.000 0.000 0.274 19 S C 0.744 175.371 174.600 0.045 0.000 1.176 19 S CA 0.143 58.376 58.200 0.055 0.000 1.014 19 S CB 1.611 64.829 63.200 0.029 0.000 1.071 19 S HN 0.461 nan 8.310 nan 0.000 0.478 20 E N 2.409 122.636 120.200 0.044 0.000 2.130 20 E HA -0.191 4.159 4.350 0.000 0.000 0.196 20 E C 1.847 178.481 176.600 0.057 0.000 0.998 20 E CA 1.972 58.400 56.400 0.047 0.000 0.806 20 E CB -0.579 29.144 29.700 0.039 0.000 0.738 20 E HN 0.861 nan 8.360 nan 0.000 0.459 21 L N -0.691 120.562 121.223 0.050 0.000 2.079 21 L HA -0.151 4.189 4.340 0.000 0.000 0.210 21 L C 2.323 179.237 176.870 0.074 0.000 1.081 21 L CA 1.042 55.926 54.840 0.073 0.000 0.752 21 L CB -0.514 41.590 42.059 0.074 0.000 0.896 21 L HN 0.093 nan 8.230 nan 0.000 0.433 22 L N 0.074 121.287 121.223 -0.016 0.000 2.416 22 L HA 0.203 4.543 4.340 0.000 0.000 0.216 22 L C 2.710 179.640 176.870 0.100 0.000 1.098 22 L CA 1.409 56.185 54.840 -0.107 0.000 0.840 22 L CB -0.772 41.133 42.059 -0.258 0.000 0.981 22 L HN 0.333 nan 8.230 nan 0.000 0.462 23 A N 0.318 123.192 122.820 0.090 0.000 1.829 23 A HA -0.277 4.043 4.320 0.000 0.000 0.216 23 A C 2.279 179.931 177.584 0.114 0.000 1.207 23 A CA 1.946 54.041 52.037 0.097 0.000 0.622 23 A CB -0.655 18.387 19.000 0.070 0.000 0.846 23 A HN 0.306 nan 8.150 nan 0.000 0.447 24 K N -1.615 118.851 120.400 0.109 0.000 2.360 24 K HA -0.165 4.155 4.320 0.000 0.000 0.201 24 K C 1.580 178.260 176.600 0.134 0.000 1.046 24 K CA 1.248 57.594 56.287 0.098 0.000 0.940 24 K CB -0.310 32.242 32.500 0.085 0.000 0.748 24 K HN 0.463 nan 8.250 nan 0.000 0.465 25 F N 0.606 120.569 119.950 0.023 0.000 2.084 25 F HA -0.203 4.324 4.527 0.000 0.000 0.296 25 F C 1.927 177.738 175.800 0.019 0.000 1.111 25 F CA 1.632 59.651 58.000 0.032 0.000 1.224 25 F CB -0.590 38.407 39.000 -0.006 0.000 0.991 25 F HN -0.074 nan 8.300 nan 0.000 0.471 26 V N -0.304 119.642 119.914 0.052 0.000 2.490 26 V HA -0.232 3.888 4.120 0.000 0.000 0.250 26 V C 2.084 178.139 176.094 -0.065 0.000 1.061 26 V CA 2.266 64.542 62.300 -0.040 0.000 1.064 26 V CB -0.993 30.869 31.823 0.064 0.000 0.670 26 V HN 0.362 nan 8.190 nan 0.000 0.461 27 N N 1.072 119.760 118.700 -0.021 0.000 2.106 27 N HA 0.020 4.760 4.740 0.000 0.000 0.188 27 N C 1.831 177.313 175.510 -0.045 0.000 1.029 27 N CA 2.189 55.227 53.050 -0.019 0.000 0.848 27 N CB -0.453 38.039 38.487 0.008 0.000 1.007 27 N HN 0.557 nan 8.380 nan 0.000 0.423 28 I N 0.759 121.292 120.570 -0.062 0.000 2.454 28 I HA -0.215 3.955 4.170 0.000 0.000 0.254 28 I C 2.156 178.203 176.117 -0.116 0.000 1.156 28 I CA 0.685 61.943 61.300 -0.071 0.000 1.433 28 I CB -0.046 37.916 38.000 -0.063 0.000 1.082 28 I HN 0.076 nan 8.210 nan 0.000 0.432 29 L N -0.242 120.865 121.223 -0.194 0.000 2.307 29 L HA 0.103 4.443 4.340 0.000 0.000 0.211 29 L C 1.337 178.147 176.870 -0.100 0.000 1.099 29 L CA 0.533 55.258 54.840 -0.192 0.000 0.816 29 L CB 0.084 41.952 42.059 -0.319 0.000 0.952 29 L HN 0.094 nan 8.230 nan 0.000 0.455 30 M N 0.299 119.853 119.600 -0.076 0.000 2.243 30 M HA 0.172 4.652 4.480 0.000 0.000 0.309 30 M C -0.741 175.542 176.300 -0.029 0.000 1.050 30 M CA 0.569 55.846 55.300 -0.040 0.000 1.139 30 M CB 0.655 33.239 32.600 -0.026 0.000 1.457 30 M HN 0.022 nan 8.290 nan 0.000 0.440 31 V N 3.468 123.371 119.914 -0.018 0.000 2.969 31 V HA 0.273 4.393 4.120 0.000 0.000 0.304 31 V C -1.048 175.041 176.094 -0.007 0.000 1.192 31 V CA -0.282 62.011 62.300 -0.012 0.000 0.962 31 V CB 2.052 33.869 31.823 -0.011 0.000 1.045 31 V HN 1.025 nan 8.190 nan 0.000 0.428 32 D N 4.022 124.419 120.400 -0.005 0.000 2.811 32 D HA -0.172 4.468 4.640 0.000 0.000 0.231 32 D C 1.231 177.529 176.300 -0.003 0.000 1.157 32 D CA 2.411 56.410 54.000 -0.003 0.000 0.716 32 D CB -1.136 39.662 40.800 -0.002 0.000 1.077 32 D HN 1.812 nan 8.370 nan 0.000 0.428 33 G N -0.289 108.509 108.800 -0.004 0.000 2.200 33 G HA2 -0.438 3.522 3.960 0.000 0.000 0.268 33 G HA3 -0.438 3.522 3.960 0.000 0.000 0.268 33 G C 0.613 175.510 174.900 -0.004 0.000 0.986 33 G CA 0.894 45.992 45.100 -0.003 0.000 0.677 33 G HN 0.522 nan 8.290 nan 0.000 0.532 34 K N 0.290 120.687 120.400 -0.005 0.000 3.277 34 K HA 0.240 4.560 4.320 0.000 0.000 0.280 34 K C 1.767 178.364 176.600 -0.005 0.000 1.182 34 K CA 0.311 56.596 56.287 -0.004 0.000 1.219 34 K CB 0.244 32.742 32.500 -0.004 0.000 1.373 34 K HN 0.416 nan 8.250 nan 0.000 0.392 35 K N 1.010 121.407 120.400 -0.005 0.000 2.163 35 K HA -0.309 4.011 4.320 0.000 0.000 0.210 35 K C 2.106 178.704 176.600 -0.004 0.000 1.048 35 K CA 1.966 58.251 56.287 -0.004 0.000 0.928 35 K CB -0.100 32.398 32.500 -0.002 0.000 0.716 35 K HN 0.217 nan 8.250 nan 0.000 0.459 36 S N -0.483 115.213 115.700 -0.007 0.000 2.359 36 S HA -0.191 4.279 4.470 0.000 0.000 0.222 36 S C 1.771 176.368 174.600 -0.004 0.000 1.038 36 S CA 2.283 60.476 58.200 -0.011 0.000 1.051 36 S CB -0.646 62.547 63.200 -0.013 0.000 0.944 36 S HN 0.554 nan 8.310 nan 0.000 0.433 37 T N 2.353 116.907 114.554 -0.000 0.000 2.665 37 T HA -0.112 4.238 4.350 0.000 0.000 0.268 37 T C 2.057 176.765 174.700 0.013 0.000 1.035 37 T CA 1.564 63.668 62.100 0.006 0.000 1.151 37 T CB -0.984 67.887 68.868 0.004 0.000 0.862 37 T HN 0.586 nan 8.240 nan 0.000 0.438 38 A N 2.089 124.913 122.820 0.007 0.000 1.884 38 A HA -0.236 4.084 4.320 0.000 0.000 0.219 38 A C 2.310 179.917 177.584 0.037 0.000 1.197 38 A CA 1.796 53.836 52.037 0.006 0.000 0.637 38 A CB -0.531 18.464 19.000 -0.010 0.000 0.827 38 A HN 0.480 nan 8.150 nan 0.000 0.450 39 E N 0.295 120.520 120.200 0.043 0.000 2.023 39 E HA -0.130 4.220 4.350 0.000 0.000 0.196 39 E C 2.166 178.833 176.600 0.112 0.000 1.003 39 E CA 1.548 57.995 56.400 0.079 0.000 0.809 39 E CB -0.884 28.820 29.700 0.006 0.000 0.755 39 E HN 0.554 nan 8.360 nan 0.000 0.449 40 S N 0.584 116.316 115.700 0.054 0.000 2.584 40 S HA -0.085 4.385 4.470 0.000 0.000 0.240 40 S C 1.744 176.393 174.600 0.082 0.000 0.975 40 S CA 0.436 58.674 58.200 0.064 0.000 0.949 40 S CB -0.055 63.160 63.200 0.025 0.000 0.761 40 S HN 0.123 nan 8.310 nan 0.000 0.536 41 I N -0.643 119.975 120.570 0.079 0.000 3.445 41 I HA 0.185 4.355 4.170 0.000 0.000 0.288 41 I C 1.765 177.932 176.117 0.084 0.000 1.198 41 I CA 0.579 61.918 61.300 0.065 0.000 1.417 41 I CB 0.290 38.312 38.000 0.036 0.000 1.205 41 I HN 0.059 nan 8.210 nan 0.000 0.448 42 V N -0.862 119.116 119.914 0.108 0.000 2.672 42 V HA -0.134 3.986 4.120 0.000 0.000 0.242 42 V C 2.015 178.201 176.094 0.153 0.000 1.059 42 V CA 0.895 63.272 62.300 0.128 0.000 1.081 42 V CB -0.296 31.603 31.823 0.127 0.000 0.752 42 V HN 0.469 nan 8.190 nan 0.000 0.472 43 Y N 1.643 121.987 120.300 0.073 0.000 2.315 43 Y HA -0.255 4.295 4.550 0.000 0.000 0.288 43 Y C 2.635 178.585 175.900 0.084 0.000 1.154 43 Y CA 1.845 59.999 58.100 0.091 0.000 1.229 43 Y CB -0.010 38.507 38.460 0.095 0.000 0.980 43 Y HN 0.473 nan 8.280 nan 0.000 0.540 44 S N -0.368 115.455 115.700 0.204 0.000 2.325 44 S HA -0.078 4.392 4.470 0.000 0.000 0.214 44 S C 2.329 176.964 174.600 0.058 0.000 1.031 44 S CA 0.601 58.881 58.200 0.134 0.000 0.972 44 S CB -1.253 62.019 63.200 0.120 0.000 0.908 44 S HN 0.387 nan 8.310 nan 0.000 0.453 45 A N 1.881 124.738 122.820 0.061 0.000 2.032 45 A HA 0.017 4.337 4.320 0.000 0.000 0.221 45 A C 2.254 179.851 177.584 0.021 0.000 1.165 45 A CA 1.403 53.468 52.037 0.047 0.000 0.645 45 A CB -0.900 18.139 19.000 0.065 0.000 0.807 45 A HN 0.517 nan 8.150 nan 0.000 0.453 46 L N -0.900 120.315 121.223 -0.014 0.000 2.141 46 L HA -0.065 4.275 4.340 0.000 0.000 0.209 46 L C 1.843 178.645 176.870 -0.112 0.000 1.094 46 L CA 1.970 56.754 54.840 -0.093 0.000 0.763 46 L CB -0.666 41.265 42.059 -0.214 0.000 0.908 46 L HN 0.354 nan 8.230 nan 0.000 0.437 47 E N -1.027 119.119 120.200 -0.090 0.000 2.364 47 E HA -0.005 4.345 4.350 0.000 0.000 0.196 47 E C 1.918 178.514 176.600 -0.007 0.000 0.990 47 E CA 0.946 57.316 56.400 -0.050 0.000 0.886 47 E CB 0.124 29.801 29.700 -0.039 0.000 0.866 47 E HN 0.540 nan 8.360 nan 0.000 0.493 48 T N -0.720 113.838 114.554 0.006 0.000 3.077 48 T HA -0.052 4.298 4.350 0.000 0.000 0.269 48 T C 1.902 176.610 174.700 0.013 0.000 1.146 48 T CA 0.428 62.539 62.100 0.018 0.000 1.091 48 T CB -0.385 68.499 68.868 0.027 0.000 0.892 48 T HN 0.086 nan 8.240 nan 0.000 0.533 49 L N 0.312 121.537 121.223 0.005 0.000 2.353 49 L HA 0.005 4.345 4.340 0.000 0.000 0.220 49 L C 3.184 180.057 176.870 0.005 0.000 1.133 49 L CA 0.775 55.618 54.840 0.004 0.000 0.798 49 L CB -0.886 41.170 42.059 -0.005 0.000 0.922 49 L HN 0.394 nan 8.230 nan 0.000 0.445 50 A N 0.316 123.140 122.820 0.007 0.000 1.873 50 A HA -0.329 3.991 4.320 0.000 0.000 0.218 50 A C 2.263 179.853 177.584 0.010 0.000 1.193 50 A CA 2.145 54.188 52.037 0.010 0.000 0.629 50 A CB -0.611 18.398 19.000 0.014 0.000 0.826 50 A HN 0.424 nan 8.150 nan 0.000 0.447 51 Q N -1.141 118.667 119.800 0.013 0.000 2.226 51 Q HA -0.141 4.199 4.340 0.000 0.000 0.204 51 Q C 1.886 177.893 176.000 0.011 0.000 0.975 51 Q CA 1.630 57.441 55.803 0.012 0.000 0.866 51 Q CB -0.061 28.686 28.738 0.015 0.000 0.915 51 Q HN 0.465 nan 8.270 nan 0.000 0.440 52 R N -1.013 119.494 120.500 0.011 0.000 2.276 52 R HA 0.129 4.470 4.340 0.000 0.000 0.196 52 R C 1.119 177.423 176.300 0.006 0.000 0.961 52 R CA 0.889 56.994 56.100 0.009 0.000 1.024 52 R CB 0.442 30.749 30.300 0.011 0.000 0.940 52 R HN 0.477 nan 8.270 nan 0.000 0.480 53 S N -3.786 111.917 115.700 0.006 0.000 5.026 53 S HA 0.431 4.901 4.470 0.000 0.000 0.144 53 S C 0.606 175.209 174.600 0.004 0.000 1.017 53 S CA 0.142 58.344 58.200 0.004 0.000 1.275 53 S CB 0.616 63.817 63.200 0.001 0.000 2.035 53 S HN 0.159 nan 8.310 nan 0.000 0.769 54 G N 2.461 111.264 108.800 0.005 0.000 2.587 54 G HA2 0.314 4.274 3.960 0.000 0.000 0.216 54 G HA3 0.314 4.274 3.960 0.000 0.000 0.216 54 G C -0.597 174.307 174.900 0.007 0.000 1.124 54 G CA 0.025 45.129 45.100 0.007 0.000 0.858 54 G HN 0.861 nan 8.290 nan 0.000 0.523 55 K N -2.376 118.029 120.400 0.007 0.000 2.652 55 K HA 0.443 4.763 4.320 0.000 0.000 0.276 55 K C -0.230 176.377 176.600 0.012 0.000 0.934 55 K CA -0.410 55.882 56.287 0.009 0.000 0.719 55 K CB -0.165 32.338 32.500 0.005 0.000 1.387 55 K HN 0.355 nan 8.250 nan 0.000 0.338 56 S N 2.096 117.805 115.700 0.014 0.000 4.051 56 S HA 0.041 4.511 4.470 0.000 0.000 0.215 56 S C -0.445 174.162 174.600 0.012 0.000 1.289 56 S CA -0.095 58.118 58.200 0.022 0.000 0.907 56 S CB -0.658 62.557 63.200 0.025 0.000 1.603 56 S HN 0.253 nan 8.310 nan 0.000 0.453 57 E N 2.161 122.363 120.200 0.004 0.000 2.175 57 E HA 0.009 4.359 4.350 0.000 0.000 0.247 57 E C 0.369 176.935 176.600 -0.056 0.000 1.259 57 E CA 0.069 56.456 56.400 -0.022 0.000 0.969 57 E CB 0.341 30.025 29.700 -0.025 0.000 1.051 57 E HN 0.416 nan 8.360 nan 0.000 0.448 58 L N 2.668 123.855 121.223 -0.059 0.000 2.598 58 L HA 0.107 4.447 4.340 0.000 0.000 0.205 58 L C 1.181 178.005 176.870 -0.076 0.000 1.054 58 L CA 0.810 55.583 54.840 -0.112 0.000 0.934 58 L CB 0.197 42.228 42.059 -0.045 0.000 1.704 58 L HN 0.089 nan 8.230 nan 0.000 0.491 59 E N 0.745 120.923 120.200 -0.037 0.000 2.358 59 E HA 0.162 4.512 4.350 0.000 0.000 0.195 59 E C 2.096 178.678 176.600 -0.031 0.000 1.010 59 E CA 0.896 57.280 56.400 -0.027 0.000 0.856 59 E CB -0.374 29.310 29.700 -0.027 0.000 0.795 59 E HN 0.538 nan 8.360 nan 0.000 0.504 60 A N 0.940 123.745 122.820 -0.026 0.000 1.948 60 A HA -0.249 4.071 4.320 0.000 0.000 0.220 60 A C 2.003 179.570 177.584 -0.027 0.000 1.177 60 A CA 1.526 53.547 52.037 -0.027 0.000 0.636 60 A CB -0.844 18.146 19.000 -0.017 0.000 0.815 60 A HN 0.385 nan 8.150 nan 0.000 0.449 61 F N 0.773 120.620 119.950 -0.171 0.000 2.046 61 F HA -0.198 4.329 4.527 0.000 0.000 0.297 61 F C 2.221 177.904 175.800 -0.194 0.000 1.123 61 F CA 2.352 60.220 58.000 -0.220 0.000 1.199 61 F CB -0.604 38.196 39.000 -0.333 0.000 0.972 61 F HN 0.449 nan 8.300 nan 0.000 0.474 62 E N -0.053 119.941 120.200 -0.344 0.000 2.077 62 E HA -0.169 4.181 4.350 0.000 0.000 0.193 62 E C 2.109 178.529 176.600 -0.299 0.000 0.989 62 E CA 1.739 57.895 56.400 -0.407 0.000 0.800 62 E CB -0.210 29.391 29.700 -0.165 0.000 0.746 62 E HN 0.338 nan 8.360 nan 0.000 0.452 63 V N 1.253 121.055 119.914 -0.186 0.000 2.407 63 V HA -0.241 3.879 4.120 0.000 0.000 0.248 63 V C 2.469 178.475 176.094 -0.147 0.000 1.055 63 V CA 1.727 63.947 62.300 -0.134 0.000 1.049 63 V CB -0.778 30.994 31.823 -0.084 0.000 0.662 63 V HN 0.440 nan 8.190 nan 0.000 0.455 64 A N -0.322 122.392 122.820 -0.177 0.000 1.969 64 A HA -0.082 4.238 4.320 0.000 0.000 0.218 64 A C 2.037 179.508 177.584 -0.187 0.000 1.169 64 A CA 1.424 53.373 52.037 -0.148 0.000 0.635 64 A CB -0.421 18.509 19.000 -0.118 0.000 0.810 64 A HN 0.440 nan 8.150 nan 0.000 0.445 65 L N -0.009 121.018 121.223 -0.326 0.000 2.313 65 L HA -0.045 4.295 4.340 0.000 0.000 0.214 65 L C 2.154 178.902 176.870 -0.203 0.000 1.119 65 L CA 1.349 56.000 54.840 -0.314 0.000 0.809 65 L CB -0.593 41.155 42.059 -0.519 0.000 0.933 65 L HN 0.450 nan 8.230 nan 0.000 0.449 66 E N -0.326 119.769 120.200 -0.176 0.000 2.085 66 E HA -0.208 4.142 4.350 0.000 0.000 0.194 66 E C 1.313 177.865 176.600 -0.080 0.000 0.994 66 E CA 1.080 57.409 56.400 -0.118 0.000 0.801 66 E CB -0.156 29.484 29.700 -0.100 0.000 0.743 66 E HN 0.486 nan 8.360 nan 0.000 0.453 67 N N 0.395 119.054 118.700 -0.068 0.000 2.521 67 N HA -0.043 4.697 4.740 0.000 0.000 0.188 67 N C 0.306 175.815 175.510 -0.002 0.000 1.146 67 N CA 0.502 53.532 53.050 -0.035 0.000 0.893 67 N CB 0.968 39.439 38.487 -0.027 0.000 0.975 67 N HN 0.019 nan 8.380 nan 0.000 0.451 68 V N -0.401 119.500 119.914 -0.022 0.000 3.199 68 V HA 0.248 4.368 4.120 0.000 0.000 0.331 68 V C 0.391 176.435 176.094 -0.084 0.000 1.446 68 V CA -0.232 62.081 62.300 0.022 0.000 1.120 68 V CB 0.278 32.114 31.823 0.021 0.000 1.051 68 V HN -0.009 nan 8.190 nan 0.000 0.495 69 R N 3.204 123.658 120.500 -0.076 0.000 2.280 69 R HA 0.377 4.717 4.340 0.000 0.000 0.326 69 R C -2.422 173.875 176.300 -0.005 0.000 1.080 69 R CA -1.424 54.610 56.100 -0.110 0.000 1.002 69 R CB 1.498 31.737 30.300 -0.102 0.000 1.136 69 R HN 0.312 nan 8.270 nan 0.000 0.509 70 P HA 0.060 nan 4.420 nan 0.000 0.275 70 P C 0.051 177.399 177.300 0.080 0.000 1.266 70 P CA -0.099 63.129 63.100 0.214 0.000 0.793 70 P CB 1.207 33.041 31.700 0.224 0.000 1.074 71 T N -1.748 112.847 114.554 0.067 0.000 3.567 71 T HA 0.364 4.715 4.350 0.000 0.000 0.314 71 T C -0.973 173.700 174.700 -0.046 0.000 0.942 71 T CA -0.192 61.918 62.100 0.017 0.000 0.997 71 T CB -0.696 68.209 68.868 0.063 0.000 1.205 71 T HN 0.322 nan 8.240 nan 0.000 0.518 72 V N 0.513 120.338 119.914 -0.148 0.000 2.903 72 V HA 0.759 4.879 4.120 0.000 0.000 0.289 72 V C -1.207 174.795 176.094 -0.154 0.000 1.355 72 V CA -1.179 61.031 62.300 -0.149 0.000 0.953 72 V CB 1.463 33.189 31.823 -0.161 0.000 1.102 72 V HN 0.486 nan 8.190 nan 0.000 0.435 73 E N 3.062 123.223 120.200 -0.066 0.000 2.429 73 E HA 0.856 5.206 4.350 0.000 0.000 0.276 73 E C -1.251 175.339 176.600 -0.016 0.000 0.953 73 E CA -1.015 55.370 56.400 -0.027 0.000 0.787 73 E CB 2.584 32.294 29.700 0.018 0.000 1.307 73 E HN 0.477 nan 8.360 nan 0.000 0.458 74 V N 0.483 120.394 119.914 -0.004 0.000 3.403 74 V HA 0.547 4.667 4.120 0.000 0.000 0.305 74 V C -0.277 175.817 176.094 -0.001 0.000 1.060 74 V CA -0.716 61.581 62.300 -0.004 0.000 1.053 74 V CB 0.864 32.685 31.823 -0.002 0.000 1.198 74 V HN 0.776 nan 8.190 nan 0.000 0.447 75 K N 0.495 120.891 120.400 -0.007 0.000 2.556 75 K HA 0.238 4.558 4.320 0.000 0.000 0.322 75 K C -0.635 175.963 176.600 -0.003 0.000 1.420 75 K CA 0.215 56.502 56.287 -0.001 0.000 1.044 75 K CB 0.884 33.386 32.500 0.003 0.000 1.427 75 K HN 0.748 nan 8.250 nan 0.000 0.509 76 S N 1.777 117.474 115.700 -0.005 0.000 2.558 76 S HA 0.210 4.680 4.470 0.000 0.000 0.293 76 S C -0.232 174.378 174.600 0.017 0.000 1.292 76 S CA 0.334 58.532 58.200 -0.003 0.000 1.063 76 S CB 0.270 63.464 63.200 -0.010 0.000 0.831 76 S HN 0.379 nan 8.310 nan 0.000 0.499 77 R N 2.583 123.110 120.500 0.044 0.000 2.513 77 R HA 0.351 4.691 4.340 0.000 0.000 0.301 77 R C -0.332 175.978 176.300 0.016 0.000 0.968 77 R CA -0.676 55.453 56.100 0.049 0.000 0.872 77 R CB 0.797 31.157 30.300 0.100 0.000 1.177 77 R HN 0.478 nan 8.270 nan 0.000 0.444 78 R N 4.106 124.602 120.500 -0.007 0.000 4.559 78 R HA 0.103 4.443 4.340 0.000 0.000 0.177 78 R C -0.702 175.564 176.300 -0.056 0.000 1.875 78 R CA 0.256 56.337 56.100 -0.032 0.000 1.509 78 R CB -1.276 29.011 30.300 -0.023 0.000 1.395 78 R HN 0.445 nan 8.270 nan 0.000 0.830 79 V N -3.213 116.639 119.914 -0.102 0.000 3.126 79 V HA 0.760 4.880 4.120 0.000 0.000 0.314 79 V C 0.884 176.816 176.094 -0.269 0.000 1.138 79 V CA -0.538 61.666 62.300 -0.159 0.000 1.034 79 V CB 1.573 33.307 31.823 -0.149 0.000 1.075 79 V HN 0.415 nan 8.190 nan 0.000 0.442 80 G N -0.273 108.377 108.800 -0.250 0.000 2.305 80 G HA2 0.111 4.071 3.960 0.000 0.000 0.287 80 G HA3 0.111 4.071 3.960 0.000 0.000 0.287 80 G C 1.567 176.364 174.900 -0.172 0.000 1.036 80 G CA 1.381 46.330 45.100 -0.252 0.000 0.887 80 G HN 2.792 nan 8.290 nan 0.000 0.505 81 G N -1.297 107.429 108.800 -0.122 0.000 3.078 81 G HA2 -0.153 3.807 3.960 0.000 0.000 0.227 81 G HA3 -0.153 3.807 3.960 0.000 0.000 0.227 81 G C 1.700 176.550 174.900 -0.084 0.000 1.306 81 G CA 2.008 47.057 45.100 -0.085 0.000 0.841 81 G HN 2.357 nan 8.290 nan 0.000 0.530 82 S N -0.269 115.367 115.700 -0.106 0.000 2.307 82 S HA 0.624 5.094 4.470 0.000 0.000 0.252 82 S C 0.449 174.989 174.600 -0.100 0.000 1.204 82 S CA 1.022 59.168 58.200 -0.089 0.000 1.018 82 S CB 0.779 63.929 63.200 -0.083 0.000 1.077 82 S HN 1.915 nan 8.310 nan 0.000 0.454 83 T N -1.641 112.861 114.554 -0.086 0.000 2.930 83 T HA 0.454 4.804 4.350 0.000 0.000 0.313 83 T C -0.520 174.157 174.700 -0.038 0.000 1.019 83 T CA -0.686 61.377 62.100 -0.061 0.000 1.004 83 T CB -0.127 68.718 68.868 -0.039 0.000 0.987 83 T HN 0.532 nan 8.240 nan 0.000 0.456 84 Y N 1.808 122.003 120.300 -0.176 0.000 2.227 84 Y HA 0.062 4.612 4.550 0.000 0.000 0.405 84 Y C 1.629 177.365 175.900 -0.274 0.000 1.290 84 Y CA -0.447 57.482 58.100 -0.285 0.000 1.892 84 Y CB 0.459 38.805 38.460 -0.190 0.000 1.626 84 Y HN 0.576 nan 8.280 nan 0.000 0.700 85 Q N -1.488 118.189 119.800 -0.205 0.000 1.891 85 Q HA 0.085 4.425 4.340 0.000 0.000 0.206 85 Q C -0.482 175.444 176.000 -0.123 0.000 0.710 85 Q CA 0.129 55.835 55.803 -0.161 0.000 0.840 85 Q CB 0.263 28.890 28.738 -0.185 0.000 1.211 85 Q HN 0.479 nan 8.270 nan 0.000 0.424 86 V N 5.456 125.237 119.914 -0.222 0.000 4.090 86 V HA -0.168 3.952 4.120 0.000 0.000 0.255 86 V C -2.004 174.062 176.094 -0.047 0.000 1.081 86 V CA 0.645 62.862 62.300 -0.138 0.000 1.093 86 V CB -1.281 30.463 31.823 -0.131 0.000 0.664 86 V HN 0.110 nan 8.190 nan 0.000 0.374 87 P HA 0.453 nan 4.420 nan 0.000 0.275 87 P C -0.502 176.789 177.300 -0.014 0.000 1.227 87 P CA 0.053 63.147 63.100 -0.010 0.000 0.781 87 P CB 2.203 33.904 31.700 0.002 0.000 0.906 88 V N 2.099 122.004 119.914 -0.015 0.000 3.049 88 V HA 0.274 4.394 4.120 0.000 0.000 0.309 88 V C -0.186 175.896 176.094 -0.019 0.000 1.148 88 V CA -0.845 61.447 62.300 -0.013 0.000 0.990 88 V CB 2.158 33.977 31.823 -0.007 0.000 1.039 88 V HN 0.582 nan 8.190 nan 0.000 0.430 89 E N 3.551 123.742 120.200 -0.016 0.000 2.973 89 E HA 0.374 4.724 4.350 0.000 0.000 0.279 89 E C -0.223 176.367 176.600 -0.018 0.000 1.473 89 E CA 0.188 56.576 56.400 -0.020 0.000 1.251 89 E CB 0.083 29.776 29.700 -0.011 0.000 1.063 89 E HN 1.109 nan 8.360 nan 0.000 0.685 90 V N -2.906 116.997 119.914 -0.019 0.000 2.569 90 V HA 0.582 4.702 4.120 0.000 0.000 0.301 90 V C -0.433 175.649 176.094 -0.020 0.000 1.044 90 V CA -1.350 60.938 62.300 -0.019 0.000 0.874 90 V CB 1.350 33.156 31.823 -0.027 0.000 1.002 90 V HN 0.492 nan 8.190 nan 0.000 0.424 91 R N 5.767 126.257 120.500 -0.016 0.000 2.861 91 R HA 0.266 4.606 4.340 0.000 0.000 0.268 91 R C -1.194 175.092 176.300 -0.023 0.000 1.027 91 R CA -0.481 55.610 56.100 -0.015 0.000 1.163 91 R CB 0.119 30.414 30.300 -0.010 0.000 1.060 91 R HN 0.609 nan 8.270 nan 0.000 0.483 92 P HA -0.181 nan 4.420 nan 0.000 0.217 92 P C 1.140 178.424 177.300 -0.028 0.000 1.150 92 P CA 1.635 64.719 63.100 -0.028 0.000 0.832 92 P CB -0.162 31.526 31.700 -0.021 0.000 0.787 93 V N 0.702 120.606 119.914 -0.017 0.000 2.363 93 V HA -0.290 3.830 4.120 0.000 0.000 0.254 93 V C 2.647 178.731 176.094 -0.017 0.000 1.074 93 V CA 2.759 65.052 62.300 -0.011 0.000 1.069 93 V CB -1.968 29.852 31.823 -0.005 0.000 0.659 93 V HN 0.207 nan 8.190 nan 0.000 0.455 94 R N -0.501 119.983 120.500 -0.027 0.000 2.254 94 R HA 0.254 4.594 4.340 0.000 0.000 0.193 94 R C 2.351 178.602 176.300 -0.082 0.000 0.929 94 R CA 0.035 56.111 56.100 -0.040 0.000 1.038 94 R CB -0.481 29.803 30.300 -0.027 0.000 1.009 94 R HN 0.337 nan 8.270 nan 0.000 0.512 95 R N 1.446 121.895 120.500 -0.084 0.000 2.122 95 R HA -0.135 4.205 4.340 0.000 0.000 0.236 95 R C 1.513 177.715 176.300 -0.163 0.000 1.129 95 R CA 2.614 58.638 56.100 -0.127 0.000 0.925 95 R CB -0.486 29.759 30.300 -0.091 0.000 0.850 95 R HN 0.322 nan 8.270 nan 0.000 0.431 96 N N 0.136 118.770 118.700 -0.110 0.000 2.069 96 N HA -0.169 4.571 4.740 0.000 0.000 0.191 96 N C 1.610 177.074 175.510 -0.075 0.000 1.031 96 N CA 1.523 54.514 53.050 -0.098 0.000 0.852 96 N CB -0.329 38.129 38.487 -0.048 0.000 1.018 96 N HN 0.277 nan 8.380 nan 0.000 0.423 97 A N 1.222 124.011 122.820 -0.051 0.000 1.834 97 A HA -0.131 4.189 4.320 0.000 0.000 0.216 97 A C 2.164 179.691 177.584 -0.095 0.000 1.203 97 A CA 1.336 53.359 52.037 -0.023 0.000 0.621 97 A CB -1.201 17.792 19.000 -0.012 0.000 0.841 97 A HN 0.208 nan 8.150 nan 0.000 0.446 98 L N -0.614 120.506 121.223 -0.172 0.000 1.997 98 L HA -0.373 3.967 4.340 0.000 0.000 0.227 98 L C 3.092 179.572 176.870 -0.651 0.000 1.087 98 L CA 2.008 56.649 54.840 -0.331 0.000 0.797 98 L CB -0.845 40.980 42.059 -0.390 0.000 0.902 98 L HN 0.505 nan 8.230 nan 0.000 0.441 99 A N -0.425 121.972 122.820 -0.704 0.000 1.896 99 A HA -0.348 3.972 4.320 0.000 0.000 0.220 99 A C 2.280 179.722 177.584 -0.237 0.000 1.206 99 A CA 2.760 54.417 52.037 -0.633 0.000 0.647 99 A CB -0.762 18.014 19.000 -0.374 0.000 0.828 99 A HN 0.483 nan 8.150 nan 0.000 0.455 100 M N -1.182 118.388 119.600 -0.050 0.000 2.143 100 M HA -0.272 4.208 4.480 0.000 0.000 0.258 100 M C 2.320 178.687 176.300 0.111 0.000 1.071 100 M CA 2.117 57.528 55.300 0.186 0.000 1.088 100 M CB -0.519 32.275 32.600 0.323 0.000 1.360 100 M HN 0.430 nan 8.290 nan 0.000 0.404 101 R N -0.461 120.072 120.500 0.055 0.000 2.070 101 R HA -0.155 4.185 4.340 0.000 0.000 0.233 101 R C 1.991 178.468 176.300 0.295 0.000 1.137 101 R CA 1.738 57.929 56.100 0.151 0.000 0.945 101 R CB -0.559 29.868 30.300 0.211 0.000 0.845 101 R HN 0.410 nan 8.270 nan 0.000 0.430 102 W N 1.203 122.527 121.300 0.041 0.000 2.342 102 W HA -0.088 4.572 4.660 0.000 0.000 0.297 102 W C 1.978 178.523 176.519 0.043 0.000 1.213 102 W CA 0.353 57.720 57.345 0.036 0.000 1.251 102 W CB -0.889 28.593 29.460 0.036 0.000 1.136 102 W HN 0.084 nan 8.180 nan 0.000 0.526 103 I N -0.656 120.083 120.570 0.281 0.000 2.394 103 I HA -0.231 3.939 4.170 0.000 0.000 0.251 103 I C 1.918 178.129 176.117 0.157 0.000 1.136 103 I CA 0.969 62.394 61.300 0.207 0.000 1.425 103 I CB -0.635 37.505 38.000 0.233 0.000 1.079 103 I HN -0.230 nan 8.210 nan 0.000 0.425 104 V N -0.372 119.614 119.914 0.120 0.000 2.690 104 V HA -0.017 4.103 4.120 0.000 0.000 0.240 104 V C 1.989 178.115 176.094 0.054 0.000 1.078 104 V CA 0.699 63.028 62.300 0.048 0.000 1.102 104 V CB -0.528 31.267 31.823 -0.046 0.000 0.800 104 V HN 0.268 nan 8.190 nan 0.000 0.479 105 E N 0.954 121.202 120.200 0.079 0.000 2.463 105 E HA -0.087 4.263 4.350 0.000 0.000 0.201 105 E C 1.697 178.329 176.600 0.054 0.000 1.045 105 E CA 1.125 57.565 56.400 0.066 0.000 0.872 105 E CB -0.052 29.703 29.700 0.092 0.000 0.797 105 E HN 0.604 nan 8.360 nan 0.000 0.538 106 A N 0.130 122.992 122.820 0.070 0.000 2.358 106 A HA 0.436 4.756 4.320 0.000 0.000 0.223 106 A C 1.901 179.513 177.584 0.047 0.000 1.218 106 A CA 0.386 52.452 52.037 0.049 0.000 0.942 106 A CB 0.489 19.522 19.000 0.056 0.000 1.005 106 A HN 0.185 nan 8.150 nan 0.000 0.514 107 A N 0.078 122.932 122.820 0.056 0.000 2.169 107 A HA 0.113 4.433 4.320 0.000 0.000 0.212 107 A C 1.989 179.594 177.584 0.035 0.000 1.153 107 A CA 0.625 52.693 52.037 0.051 0.000 0.756 107 A CB -0.260 18.778 19.000 0.064 0.000 0.813 107 A HN 0.441 nan 8.150 nan 0.000 0.471 108 R N -0.176 120.341 120.500 0.028 0.000 2.127 108 R HA 0.022 4.362 4.340 0.000 0.000 0.217 108 R C 0.819 177.129 176.300 0.015 0.000 1.074 108 R CA 0.824 56.935 56.100 0.018 0.000 0.991 108 R CB -0.017 30.291 30.300 0.014 0.000 0.895 108 R HN 0.145 nan 8.270 nan 0.000 0.450 109 K N 0.664 121.073 120.400 0.015 0.000 2.505 109 K HA 0.092 4.412 4.320 0.000 0.000 0.192 109 K C 1.520 178.127 176.600 0.011 0.000 1.025 109 K CA 0.185 56.478 56.287 0.010 0.000 1.086 109 K CB 0.104 32.607 32.500 0.005 0.000 0.840 109 K HN 0.043 nan 8.250 nan 0.000 0.514 110 R N 0.518 121.028 120.500 0.017 0.000 2.096 110 R HA -0.081 4.259 4.340 0.000 0.000 0.235 110 R C 0.775 177.083 176.300 0.014 0.000 1.127 110 R CA 1.136 57.246 56.100 0.018 0.000 0.968 110 R CB -0.724 29.591 30.300 0.024 0.000 0.861 110 R HN 0.438 nan 8.270 nan 0.000 0.440 111 G N 2.330 111.138 108.800 0.013 0.000 2.353 111 G HA2 -0.242 3.718 3.960 0.000 0.000 0.294 111 G HA3 -0.242 3.718 3.960 0.000 0.000 0.294 111 G C -0.671 174.236 174.900 0.012 0.000 1.077 111 G CA 0.693 45.800 45.100 0.011 0.000 1.098 111 G HN 0.329 nan 8.290 nan 0.000 0.511 112 D N -0.980 119.429 120.400 0.015 0.000 2.494 112 D HA 0.507 5.147 4.640 0.000 0.000 0.256 112 D C 1.902 178.211 176.300 0.015 0.000 1.197 112 D CA -0.490 53.519 54.000 0.015 0.000 1.096 112 D CB 0.376 41.187 40.800 0.018 0.000 1.191 112 D HN 0.074 nan 8.370 nan 0.000 0.608 113 K N -0.536 119.873 120.400 0.016 0.000 2.009 113 K HA 0.026 4.346 4.320 0.000 0.000 0.210 113 K C -0.088 176.522 176.600 0.016 0.000 1.049 113 K CA 1.136 57.432 56.287 0.015 0.000 0.929 113 K CB -0.035 32.475 32.500 0.016 0.000 0.714 113 K HN 0.393 nan 8.250 nan 0.000 0.440 114 S N -1.718 113.993 115.700 0.018 0.000 2.558 114 S HA 0.133 4.603 4.470 0.000 0.000 0.277 114 S C 0.172 174.786 174.600 0.022 0.000 1.143 114 S CA -0.849 57.362 58.200 0.019 0.000 0.865 114 S CB 1.036 64.247 63.200 0.019 0.000 1.102 114 S HN 0.048 nan 8.310 nan 0.000 0.454 115 M N 2.439 122.051 119.600 0.020 0.000 2.153 115 M HA -0.177 4.303 4.480 0.000 0.000 0.253 115 M C 1.992 178.309 176.300 0.029 0.000 1.081 115 M CA 2.774 58.087 55.300 0.022 0.000 1.076 115 M CB -1.429 31.180 32.600 0.016 0.000 1.350 115 M HN 1.032 nan 8.290 nan 0.000 0.401 116 A N -0.484 122.355 122.820 0.031 0.000 1.883 116 A HA -0.148 4.172 4.320 0.000 0.000 0.217 116 A C 2.224 179.833 177.584 0.043 0.000 1.186 116 A CA 1.925 53.985 52.037 0.040 0.000 0.624 116 A CB -0.892 18.132 19.000 0.039 0.000 0.822 116 A HN 0.596 nan 8.150 nan 0.000 0.444 117 L N -1.004 120.241 121.223 0.036 0.000 2.253 117 L HA 0.088 4.428 4.340 0.000 0.000 0.205 117 L C 2.301 179.193 176.870 0.037 0.000 1.078 117 L CA 1.062 55.923 54.840 0.036 0.000 0.805 117 L CB -0.788 41.289 42.059 0.030 0.000 0.963 117 L HN 0.390 nan 8.230 nan 0.000 0.459 118 R N -0.157 120.363 120.500 0.033 0.000 2.211 118 R HA -0.198 4.142 4.340 0.000 0.000 0.240 118 R C 1.968 178.294 176.300 0.042 0.000 1.144 118 R CA 1.132 57.252 56.100 0.033 0.000 0.992 118 R CB -0.170 30.147 30.300 0.027 0.000 0.869 118 R HN 0.372 nan 8.270 nan 0.000 0.462 119 L N 0.112 121.365 121.223 0.050 0.000 2.145 119 L HA 0.069 4.409 4.340 0.000 0.000 0.201 119 L C 2.161 179.079 176.870 0.080 0.000 1.075 119 L CA 1.586 56.467 54.840 0.068 0.000 0.773 119 L CB -1.075 41.026 42.059 0.070 0.000 0.936 119 L HN 0.124 nan 8.230 nan 0.000 0.451 120 A N 1.120 123.981 122.820 0.068 0.000 1.859 120 A HA -0.347 3.973 4.320 0.000 0.000 0.218 120 A C 1.952 179.569 177.584 0.056 0.000 1.209 120 A CA 2.608 54.682 52.037 0.063 0.000 0.639 120 A CB -1.348 17.680 19.000 0.047 0.000 0.835 120 A HN 0.702 nan 8.150 nan 0.000 0.450 121 N N -0.894 117.833 118.700 0.045 0.000 2.091 121 N HA -0.260 4.480 4.740 0.000 0.000 0.193 121 N C 1.840 177.375 175.510 0.043 0.000 1.021 121 N CA 1.420 54.492 53.050 0.037 0.000 0.862 121 N CB -0.199 38.307 38.487 0.031 0.000 1.018 121 N HN 0.579 nan 8.380 nan 0.000 0.429 122 E N 1.177 121.409 120.200 0.054 0.000 2.130 122 E HA -0.144 4.206 4.350 0.000 0.000 0.196 122 E C 1.774 178.412 176.600 0.064 0.000 0.998 122 E CA 0.906 57.343 56.400 0.061 0.000 0.806 122 E CB -0.211 29.536 29.700 0.077 0.000 0.738 122 E HN 0.215 nan 8.360 nan 0.000 0.459 123 L N 0.228 121.495 121.223 0.075 0.000 2.017 123 L HA -0.116 4.224 4.340 0.000 0.000 0.208 123 L C 2.367 179.256 176.870 0.032 0.000 1.073 123 L CA 1.800 56.679 54.840 0.066 0.000 0.745 123 L CB -1.454 40.657 42.059 0.087 0.000 0.894 123 L HN 0.136 nan 8.230 nan 0.000 0.432 124 S N -0.138 115.580 115.700 0.029 0.000 2.399 124 S HA -0.147 4.323 4.470 0.000 0.000 0.231 124 S C 1.413 176.021 174.600 0.013 0.000 1.022 124 S CA 1.152 59.361 58.200 0.016 0.000 0.983 124 S CB -0.153 63.057 63.200 0.017 0.000 0.803 124 S HN 0.468 nan 8.310 nan 0.000 0.480 125 D N 1.606 122.018 120.400 0.021 0.000 2.277 125 D HA 0.134 4.774 4.640 0.000 0.000 0.208 125 D C 1.968 178.279 176.300 0.019 0.000 0.962 125 D CA 0.818 54.830 54.000 0.020 0.000 0.865 125 D CB -0.400 40.416 40.800 0.026 0.000 0.939 125 D HN 0.368 nan 8.370 nan 0.000 0.510 126 A N 1.526 124.359 122.820 0.020 0.000 1.828 126 A HA -0.031 4.289 4.320 0.000 0.000 0.215 126 A C 2.338 179.918 177.584 -0.008 0.000 1.203 126 A CA 2.213 54.258 52.037 0.013 0.000 0.614 126 A CB -0.990 18.013 19.000 0.004 0.000 0.844 126 A HN 0.224 nan 8.150 nan 0.000 0.445 127 A N -1.035 121.772 122.820 -0.022 0.000 2.070 127 A HA -0.122 4.198 4.320 0.000 0.000 0.220 127 A C 1.828 179.400 177.584 -0.019 0.000 1.159 127 A CA 1.726 53.744 52.037 -0.031 0.000 0.656 127 A CB -0.379 18.599 19.000 -0.038 0.000 0.800 127 A HN 0.655 nan 8.150 nan 0.000 0.453 128 E N -0.288 119.907 120.200 -0.009 0.000 2.465 128 E HA 0.085 4.435 4.350 0.000 0.000 0.195 128 E C -0.947 175.652 176.600 -0.003 0.000 1.028 128 E CA -0.335 56.061 56.400 -0.006 0.000 0.899 128 E CB -0.198 29.501 29.700 -0.002 0.000 1.032 128 E HN 0.521 nan 8.360 nan 0.000 0.468 129 N N 1.993 120.692 118.700 -0.001 0.000 2.438 129 N HA -0.229 4.511 4.740 0.000 0.000 0.295 129 N C -1.171 174.344 175.510 0.008 0.000 1.416 129 N CA 1.236 54.288 53.050 0.004 0.000 0.646 129 N CB -0.396 38.088 38.487 -0.004 0.000 0.955 129 N HN 0.316 nan 8.380 nan 0.000 0.502 130 K N 0.625 121.035 120.400 0.017 0.000 2.625 130 K HA 0.617 4.937 4.320 0.000 0.000 0.284 130 K C -0.127 176.488 176.600 0.025 0.000 0.984 130 K CA -0.078 56.219 56.287 0.017 0.000 0.865 130 K CB 1.028 33.537 32.500 0.015 0.000 1.468 130 K HN 0.907 nan 8.250 nan 0.000 0.407 131 G N 0.657 109.469 108.800 0.020 0.000 2.814 131 G HA2 -0.239 3.721 3.960 0.000 0.000 0.677 131 G HA3 -0.239 3.721 3.960 0.000 0.000 0.677 131 G C 0.473 175.385 174.900 0.020 0.000 1.429 131 G CA -0.081 45.032 45.100 0.022 0.000 0.868 131 G HN 0.601 nan 8.290 nan 0.000 0.553 132 T N 1.083 115.643 114.554 0.011 0.000 2.881 132 T HA 0.073 4.423 4.350 0.000 0.000 0.270 132 T C 2.886 177.589 174.700 0.006 0.000 1.068 132 T CA 2.562 64.654 62.100 -0.012 0.000 1.131 132 T CB -0.485 68.363 68.868 -0.033 0.000 0.871 132 T HN 1.646 nan 8.240 nan 0.000 0.479 133 A N 1.080 123.938 122.820 0.064 0.000 1.869 133 A HA -0.134 4.186 4.320 0.000 0.000 0.218 133 A C 2.591 180.286 177.584 0.185 0.000 1.203 133 A CA 2.033 54.166 52.037 0.160 0.000 0.638 133 A CB -1.277 17.820 19.000 0.161 0.000 0.831 133 A HN 0.375 nan 8.150 nan 0.000 0.450 134 V N 0.167 120.148 119.914 0.112 0.000 2.548 134 V HA -0.183 3.937 4.120 0.000 0.000 0.249 134 V C 2.412 178.547 176.094 0.069 0.000 1.055 134 V CA 2.624 64.982 62.300 0.097 0.000 1.065 134 V CB -0.535 31.318 31.823 0.049 0.000 0.681 134 V HN 0.685 nan 8.190 nan 0.000 0.462 135 K N 0.268 120.684 120.400 0.027 0.000 1.991 135 K HA -0.272 4.048 4.320 0.000 0.000 0.212 135 K C 2.217 178.793 176.600 -0.039 0.000 1.049 135 K CA 2.220 58.501 56.287 -0.010 0.000 0.932 135 K CB -0.414 32.068 32.500 -0.031 0.000 0.717 135 K HN 0.436 nan 8.250 nan 0.000 0.441 136 K N 0.443 120.768 120.400 -0.126 0.000 2.207 136 K HA -0.246 4.074 4.320 0.000 0.000 0.208 136 K C 2.371 178.847 176.600 -0.206 0.000 1.046 136 K CA 1.689 57.765 56.287 -0.350 0.000 0.929 136 K CB -0.196 31.804 32.500 -0.834 0.000 0.720 136 K HN 0.231 nan 8.250 nan 0.000 0.463 137 R N 0.976 121.548 120.500 0.119 0.000 2.109 137 R HA -0.167 4.173 4.340 0.000 0.000 0.227 137 R C 2.124 178.630 176.300 0.343 0.000 1.132 137 R CA 1.677 58.007 56.100 0.384 0.000 0.907 137 R CB -0.064 30.390 30.300 0.257 0.000 0.825 137 R HN 0.071 nan 8.270 nan 0.000 0.432 138 E N 0.756 121.015 120.200 0.097 0.000 2.110 138 E HA -0.165 4.185 4.350 0.000 0.000 0.193 138 E C 1.594 178.252 176.600 0.096 0.000 0.988 138 E CA 1.362 57.801 56.400 0.065 0.000 0.804 138 E CB -0.414 29.279 29.700 -0.013 0.000 0.745 138 E HN 0.359 nan 8.360 nan 0.000 0.458 139 D N -0.683 119.738 120.400 0.035 0.000 2.351 139 D HA -0.090 4.550 4.640 0.000 0.000 0.216 139 D C 1.603 177.901 176.300 -0.003 0.000 0.968 139 D CA 0.373 54.369 54.000 -0.007 0.000 0.899 139 D CB 0.304 41.068 40.800 -0.062 0.000 0.907 139 D HN 0.010 nan 8.370 nan 0.000 0.514 140 V N -0.902 119.040 119.914 0.047 0.000 2.788 140 V HA -0.053 4.067 4.120 0.000 0.000 0.241 140 V C 1.417 177.547 176.094 0.061 0.000 1.083 140 V CA 0.640 62.959 62.300 0.031 0.000 1.103 140 V CB -0.110 31.731 31.823 0.030 0.000 0.800 140 V HN 0.144 nan 8.190 nan 0.000 0.476 141 H N 0.204 119.299 119.070 0.041 0.000 2.489 141 H HA -0.081 4.475 4.556 0.000 0.000 0.293 141 H C 2.232 177.575 175.328 0.024 0.000 1.066 141 H CA 1.345 57.418 56.048 0.042 0.000 1.305 141 H CB -0.152 29.637 29.762 0.044 0.000 1.386 141 H HN 0.194 nan 8.280 nan 0.000 0.551 142 R N -0.453 120.124 120.500 0.128 0.000 2.357 142 R HA -0.093 4.247 4.340 0.000 0.000 0.202 142 R C 0.630 176.959 176.300 0.049 0.000 1.047 142 R CA 0.736 56.878 56.100 0.071 0.000 1.034 142 R CB 0.109 30.436 30.300 0.046 0.000 0.875 142 R HN 0.223 nan 8.270 nan 0.000 0.473 143 M N -0.905 118.721 119.600 0.042 0.000 2.749 143 M HA 0.254 4.734 4.480 0.000 0.000 0.240 143 M C 0.694 177.011 176.300 0.030 0.000 1.285 143 M CA 0.705 56.026 55.300 0.034 0.000 1.267 143 M CB -0.218 32.395 32.600 0.020 0.000 1.184 143 M HN -0.035 nan 8.290 nan 0.000 0.526 144 A N 0.294 123.116 122.820 0.003 0.000 2.371 144 A HA 0.454 4.774 4.320 0.000 0.000 0.257 144 A C 0.708 178.295 177.584 0.004 0.000 1.089 144 A CA -0.023 52.008 52.037 -0.010 0.000 0.794 144 A CB 0.190 19.158 19.000 -0.054 0.000 1.029 144 A HN 0.593 nan 8.150 nan 0.000 0.488 145 E N -0.578 119.627 120.200 0.007 0.000 3.991 145 E HA -0.297 4.053 4.350 0.000 0.000 0.331 145 E C 0.891 177.505 176.600 0.024 0.000 0.628 145 E CA 2.481 58.893 56.400 0.020 0.000 1.192 145 E CB -1.562 28.167 29.700 0.049 0.000 1.683 145 E HN 1.163 nan 8.360 nan 0.000 0.416 146 A N -0.659 122.178 122.820 0.027 0.000 2.390 146 A HA 0.308 4.628 4.320 0.000 0.000 0.232 146 A C 0.688 178.276 177.584 0.006 0.000 1.233 146 A CA 0.263 52.315 52.037 0.024 0.000 0.907 146 A CB 0.401 19.427 19.000 0.042 0.000 0.967 146 A HN 0.183 nan 8.150 nan 0.000 0.512 147 N N -0.362 118.339 118.700 0.002 0.000 2.577 147 N HA 0.050 4.790 4.740 0.000 0.000 0.285 147 N C 0.360 175.840 175.510 -0.050 0.000 1.658 147 N CA -0.025 53.014 53.050 -0.017 0.000 0.865 147 N CB 0.628 39.153 38.487 0.063 0.000 1.419 147 N HN 0.418 nan 8.380 nan 0.000 0.495 148 K N 1.250 121.613 120.400 -0.062 0.000 2.520 148 K HA -0.006 4.314 4.320 0.000 0.000 0.197 148 K C 1.781 178.294 176.600 -0.146 0.000 1.043 148 K CA 1.048 57.294 56.287 -0.069 0.000 0.944 148 K CB 0.098 32.568 32.500 -0.050 0.000 0.770 148 K HN 0.249 nan 8.250 nan 0.000 0.480 149 A N 0.254 122.910 122.820 -0.273 0.000 2.042 149 A HA -0.184 4.136 4.320 0.000 0.000 0.222 149 A C 1.551 178.810 177.584 -0.541 0.000 1.167 149 A CA 1.556 53.318 52.037 -0.459 0.000 0.649 149 A CB -0.562 18.022 19.000 -0.693 0.000 0.809 149 A HN 0.470 nan 8.150 nan 0.000 0.457 150 F N -1.191 118.675 119.950 -0.139 0.000 2.602 150 F HA 0.431 4.958 4.527 0.000 0.000 0.284 150 F C 1.801 177.450 175.800 -0.251 0.000 1.111 150 F CA -0.063 57.767 58.000 -0.284 0.000 1.405 150 F CB -0.302 38.444 39.000 -0.423 0.000 1.121 150 F HN 0.211 nan 8.300 nan 0.000 0.603 151 A N 0.000 122.820 122.820 0.001 0.000 2.254 151 A HA 0.000 4.320 4.320 0.000 0.000 0.244 151 A CA 0.000 52.025 52.037 -0.021 0.000 0.836 151 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 151 A HN 0.000 nan 8.150 nan 0.000 0.486