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 3i1o_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 0.004 0.000 0.687 3 R N 1.256 121.758 120.500 0.003 0.000 2.235 3 R HA 0.097 4.437 4.340 0.000 0.000 0.213 3 R C 1.115 177.417 176.300 0.002 0.000 1.059 3 R CA 0.626 56.727 56.100 0.002 0.000 0.997 3 R CB -0.274 30.028 30.300 0.002 0.000 0.884 3 R HN -0.027 nan 8.270 nan 0.000 0.462 4 R N 1.565 122.066 120.500 0.003 0.000 2.541 4 R HA 0.230 4.570 4.340 0.000 0.000 0.263 4 R C -0.546 175.756 176.300 0.003 0.000 1.112 4 R CA -0.390 55.711 56.100 0.003 0.000 1.170 4 R CB 1.215 31.516 30.300 0.003 0.000 1.167 4 R HN 0.019 nan 8.270 nan 0.000 0.582 5 V N 1.822 121.737 119.914 0.003 0.000 2.666 5 V HA 0.298 4.418 4.120 0.000 0.000 0.269 5 V C 0.203 176.299 176.094 0.003 0.000 0.926 5 V CA -0.880 61.422 62.300 0.003 0.000 1.035 5 V CB -0.368 31.456 31.823 0.002 0.000 1.099 5 V HN 0.817 nan 8.190 nan 0.000 0.519 6 I N 1.239 121.811 120.570 0.003 0.000 2.813 6 I HA 0.572 4.742 4.170 0.000 0.000 0.287 6 I C 1.408 177.527 176.117 0.004 0.000 1.196 6 I CA 0.947 62.249 61.300 0.004 0.000 1.421 6 I CB 1.434 39.437 38.000 0.004 0.000 1.365 6 I HN 0.390 nan 8.210 nan 0.000 0.591 7 G N 4.412 113.214 108.800 0.004 0.000 2.456 7 G HA2 0.070 4.030 3.960 0.000 0.000 0.213 7 G HA3 0.070 4.030 3.960 0.000 0.000 0.213 7 G C 0.492 175.395 174.900 0.005 0.000 1.215 7 G CA 0.579 45.682 45.100 0.004 0.000 0.805 7 G HN 0.706 nan 8.290 nan 0.000 0.537 8 Q N -1.918 117.885 119.800 0.005 0.000 3.074 8 Q HA 0.166 4.506 4.340 0.000 0.000 0.329 8 Q C -0.628 175.375 176.000 0.005 0.000 0.839 8 Q CA -0.616 55.190 55.803 0.006 0.000 0.853 8 Q CB 0.841 29.584 28.738 0.007 0.000 1.474 8 Q HN 0.523 nan 8.270 nan 0.000 0.481 9 R N 0.234 120.737 120.500 0.005 0.000 2.583 9 R HA 0.723 5.063 4.340 0.000 0.000 0.212 9 R C -0.716 175.587 176.300 0.005 0.000 1.350 9 R CA -0.384 55.719 56.100 0.004 0.000 0.985 9 R CB 0.260 30.562 30.300 0.004 0.000 2.068 9 R HN 0.443 nan 8.270 nan 0.000 0.516 10 K N 0.637 121.040 120.400 0.005 0.000 2.709 10 K HA 0.255 4.575 4.320 0.000 0.000 0.288 10 K C -0.444 176.159 176.600 0.005 0.000 1.362 10 K CA -0.190 56.100 56.287 0.005 0.000 1.002 10 K CB -0.540 31.962 32.500 0.004 0.000 1.407 10 K HN 0.710 nan 8.250 nan 0.000 0.526 11 I N 0.111 120.685 120.570 0.007 0.000 2.720 11 I HA 0.494 4.664 4.170 0.000 0.000 0.287 11 I C 0.338 176.459 176.117 0.007 0.000 1.090 11 I CA -1.211 60.093 61.300 0.006 0.000 1.384 11 I CB 0.649 38.654 38.000 0.008 0.000 1.420 11 I HN 0.420 nan 8.210 nan 0.000 0.575 12 L N 4.019 125.245 121.223 0.005 0.000 2.417 12 L HA 0.611 4.951 4.340 0.000 0.000 0.268 12 L C -2.318 174.559 176.870 0.011 0.000 1.158 12 L CA -1.601 53.243 54.840 0.006 0.000 0.819 12 L CB -0.951 41.109 42.059 0.002 0.000 1.112 12 L HN 0.569 nan 8.230 nan 0.000 0.458 13 P HA -0.012 nan 4.420 nan 0.000 0.286 13 P C -0.603 176.715 177.300 0.030 0.000 1.278 13 P CA -0.260 62.854 63.100 0.024 0.000 0.785 13 P CB 0.355 32.065 31.700 0.018 0.000 1.269 14 D N -0.453 119.979 120.400 0.054 0.000 2.304 14 D HA 0.070 4.710 4.640 0.000 0.000 0.250 14 D C -1.296 175.031 176.300 0.044 0.000 1.107 14 D CA -1.993 52.042 54.000 0.059 0.000 0.885 14 D CB 0.769 41.652 40.800 0.138 0.000 1.192 14 D HN 0.054 nan 8.370 nan 0.000 0.436 15 P HA -0.172 nan 4.420 nan 0.000 0.214 15 P C 0.932 178.253 177.300 0.034 0.000 1.169 15 P CA 1.405 64.511 63.100 0.010 0.000 0.908 15 P CB 0.490 32.181 31.700 -0.016 0.000 0.791 16 K N -2.406 118.035 120.400 0.069 0.000 2.287 16 K HA 0.087 4.407 4.320 0.000 0.000 0.199 16 K C 2.195 178.893 176.600 0.164 0.000 1.061 16 K CA 0.361 56.717 56.287 0.114 0.000 0.976 16 K CB -0.406 32.189 32.500 0.158 0.000 0.898 16 K HN 0.096 nan 8.250 nan 0.000 0.492 17 F N 1.103 121.104 119.950 0.085 0.000 2.164 17 F HA 0.148 4.675 4.527 0.000 0.000 0.287 17 F C 0.686 176.503 175.800 0.029 0.000 1.086 17 F CA 1.578 59.627 58.000 0.082 0.000 1.249 17 F CB 0.395 39.484 39.000 0.148 0.000 1.059 17 F HN 0.208 nan 8.300 nan 0.000 0.490 18 G N 1.399 110.309 108.800 0.183 0.000 2.842 18 G HA2 -0.063 3.897 3.960 0.000 0.000 0.242 18 G HA3 -0.063 3.897 3.960 0.000 0.000 0.242 18 G C -0.479 174.523 174.900 0.170 0.000 1.135 18 G CA 0.160 45.292 45.100 0.053 0.000 1.048 18 G HN 0.563 nan 8.290 nan 0.000 0.530 19 S N -0.444 115.428 115.700 0.286 0.000 2.449 19 S HA 0.621 5.091 4.470 0.000 0.000 0.310 19 S C 1.364 176.020 174.600 0.094 0.000 1.096 19 S CA -0.344 57.994 58.200 0.230 0.000 1.095 19 S CB 1.113 64.414 63.200 0.169 0.000 1.007 19 S HN 0.297 nan 8.310 nan 0.000 0.474 20 E N 3.799 124.038 120.200 0.065 0.000 2.015 20 E HA -0.084 4.266 4.350 0.000 0.000 0.191 20 E C 1.838 178.461 176.600 0.038 0.000 0.991 20 E CA 1.212 57.636 56.400 0.041 0.000 0.802 20 E CB -0.465 29.255 29.700 0.032 0.000 0.759 20 E HN 0.636 nan 8.360 nan 0.000 0.447 21 L N 0.975 122.212 121.223 0.024 0.000 1.989 21 L HA -0.157 4.183 4.340 0.000 0.000 0.211 21 L C 2.683 179.601 176.870 0.079 0.000 1.071 21 L CA 1.236 56.099 54.840 0.038 0.000 0.749 21 L CB -0.923 41.134 42.059 -0.002 0.000 0.890 21 L HN 0.119 nan 8.230 nan 0.000 0.431 22 L N -0.700 120.523 121.223 0.000 0.000 2.187 22 L HA -0.203 4.137 4.340 0.000 0.000 0.213 22 L C 2.525 179.459 176.870 0.107 0.000 1.100 22 L CA 1.334 56.212 54.840 0.063 0.000 0.765 22 L CB -0.327 41.675 42.059 -0.096 0.000 0.904 22 L HN 0.264 nan 8.230 nan 0.000 0.437 23 A N -0.158 122.702 122.820 0.065 0.000 1.940 23 A HA -0.282 4.038 4.320 0.000 0.000 0.219 23 A C 2.385 179.999 177.584 0.049 0.000 1.176 23 A CA 2.155 54.221 52.037 0.048 0.000 0.631 23 A CB -0.398 18.625 19.000 0.039 0.000 0.814 23 A HN 0.525 nan 8.150 nan 0.000 0.446 24 K N -2.530 117.913 120.400 0.073 0.000 2.354 24 K HA 0.188 4.508 4.320 0.000 0.000 0.194 24 K C 1.340 177.988 176.600 0.081 0.000 1.038 24 K CA 0.034 56.356 56.287 0.057 0.000 1.052 24 K CB -0.026 32.503 32.500 0.047 0.000 0.861 24 K HN 0.375 nan 8.250 nan 0.000 0.535 25 F N 1.046 120.988 119.950 -0.013 0.000 2.206 25 F HA -0.132 4.395 4.527 0.000 0.000 0.298 25 F C 1.620 177.418 175.800 -0.004 0.000 1.090 25 F CA 1.154 59.157 58.000 0.005 0.000 1.323 25 F CB 0.057 39.070 39.000 0.022 0.000 1.028 25 F HN -0.120 nan 8.300 nan 0.000 0.492 26 V N -1.124 118.819 119.914 0.048 0.000 2.515 26 V HA -0.198 3.922 4.120 0.000 0.000 0.250 26 V C 1.829 177.862 176.094 -0.103 0.000 1.058 26 V CA 2.159 64.431 62.300 -0.047 0.000 1.064 26 V CB -1.167 30.653 31.823 -0.005 0.000 0.675 26 V HN 0.254 nan 8.190 nan 0.000 0.461 27 N N 0.813 119.469 118.700 -0.073 0.000 2.216 27 N HA 0.042 4.782 4.740 0.000 0.000 0.183 27 N C 1.738 177.182 175.510 -0.110 0.000 1.017 27 N CA 1.484 54.490 53.050 -0.073 0.000 0.861 27 N CB -0.399 38.064 38.487 -0.040 0.000 0.986 27 N HN 0.359 nan 8.380 nan 0.000 0.428 28 I N 0.724 121.201 120.570 -0.154 0.000 2.151 28 I HA -0.229 3.941 4.170 0.000 0.000 0.243 28 I C 1.981 177.967 176.117 -0.218 0.000 1.080 28 I CA 0.866 62.051 61.300 -0.192 0.000 1.339 28 I CB -0.981 36.862 38.000 -0.261 0.000 1.039 28 I HN 0.174 nan 8.210 nan 0.000 0.409 29 L N 0.187 121.230 121.223 -0.301 0.000 1.871 29 L HA -0.120 4.220 4.340 0.000 0.000 0.229 29 L C 1.481 178.273 176.870 -0.131 0.000 1.092 29 L CA 1.297 56.001 54.840 -0.225 0.000 0.815 29 L CB -0.470 41.446 42.059 -0.239 0.000 0.891 29 L HN 0.256 nan 8.230 nan 0.000 0.428 30 M N -1.987 117.550 119.600 -0.106 0.000 7.319 30 M HA -0.250 4.230 4.480 0.000 0.000 0.290 30 M C -0.256 176.013 176.300 -0.052 0.000 0.480 30 M CA 1.666 56.925 55.300 -0.069 0.000 1.311 30 M CB -0.875 31.687 32.600 -0.064 0.000 0.421 30 M HN 0.499 nan 8.290 nan 0.000 0.257 31 V N -0.349 119.542 119.914 -0.038 0.000 2.890 31 V HA 0.105 4.225 4.120 0.000 0.000 0.270 31 V C -1.349 174.732 176.094 -0.022 0.000 1.889 31 V CA 0.418 62.701 62.300 -0.028 0.000 0.897 31 V CB 1.660 33.468 31.823 -0.025 0.000 1.373 31 V HN 1.062 nan 8.190 nan 0.000 0.417 32 D N 2.344 122.734 120.400 -0.017 0.000 2.792 32 D HA -0.138 4.502 4.640 0.000 0.000 0.231 32 D C 1.013 177.304 176.300 -0.014 0.000 1.160 32 D CA 2.522 56.514 54.000 -0.013 0.000 0.697 32 D CB -1.298 39.495 40.800 -0.012 0.000 1.070 32 D HN 2.043 nan 8.370 nan 0.000 0.426 33 G N -0.076 108.714 108.800 -0.017 0.000 2.416 33 G HA2 -0.404 3.556 3.960 0.000 0.000 0.301 33 G HA3 -0.404 3.556 3.960 0.000 0.000 0.301 33 G C 0.198 175.088 174.900 -0.017 0.000 0.985 33 G CA 0.815 45.905 45.100 -0.017 0.000 0.934 33 G HN 0.490 nan 8.290 nan 0.000 0.513 34 K N -0.044 120.344 120.400 -0.020 0.000 2.459 34 K HA 0.245 4.565 4.320 0.000 0.000 0.218 34 K C 0.444 177.030 176.600 -0.024 0.000 1.067 34 K CA -0.500 55.776 56.287 -0.019 0.000 1.045 34 K CB 0.890 33.380 32.500 -0.016 0.000 1.623 34 K HN 0.226 nan 8.250 nan 0.000 0.509 35 K N 1.815 122.200 120.400 -0.025 0.000 2.167 35 K HA 0.045 4.365 4.320 0.000 0.000 0.275 35 K C 0.193 176.775 176.600 -0.030 0.000 1.103 35 K CA 0.167 56.435 56.287 -0.030 0.000 0.963 35 K CB 0.211 32.694 32.500 -0.029 0.000 1.243 35 K HN 0.452 nan 8.250 nan 0.000 0.407 36 S N 1.143 116.825 115.700 -0.031 0.000 5.361 36 S HA -0.078 4.393 4.470 0.000 0.000 0.140 36 S C 0.927 175.511 174.600 -0.027 0.000 1.100 36 S CA 0.119 58.301 58.200 -0.030 0.000 1.373 36 S CB -0.199 62.988 63.200 -0.022 0.000 1.803 36 S HN 0.528 nan 8.310 nan 0.000 0.495 37 T N 2.317 116.858 114.554 -0.021 0.000 3.113 37 T HA 0.312 4.662 4.350 0.000 0.000 0.263 37 T C 1.650 176.338 174.700 -0.019 0.000 1.143 37 T CA 1.115 63.206 62.100 -0.015 0.000 1.090 37 T CB -0.171 68.689 68.868 -0.012 0.000 0.922 37 T HN 0.577 nan 8.240 nan 0.000 0.521 38 A N 1.877 124.679 122.820 -0.030 0.000 1.935 38 A HA 0.042 4.362 4.320 0.000 0.000 0.214 38 A C 2.055 179.618 177.584 -0.034 0.000 1.178 38 A CA 0.598 52.612 52.037 -0.039 0.000 0.640 38 A CB -0.110 18.857 19.000 -0.054 0.000 0.825 38 A HN 0.496 nan 8.150 nan 0.000 0.447 39 E N 0.100 120.273 120.200 -0.045 0.000 2.489 39 E HA 0.056 4.406 4.350 0.000 0.000 0.193 39 E C 1.359 177.932 176.600 -0.045 0.000 1.057 39 E CA 0.389 56.748 56.400 -0.069 0.000 0.866 39 E CB 0.139 29.773 29.700 -0.110 0.000 0.916 39 E HN 0.472 nan 8.360 nan 0.000 0.500 40 S N 0.725 116.415 115.700 -0.017 0.000 2.496 40 S HA 0.096 4.566 4.470 0.000 0.000 0.224 40 S C 1.492 176.107 174.600 0.026 0.000 0.996 40 S CA 0.425 58.629 58.200 0.005 0.000 0.927 40 S CB 0.178 63.380 63.200 0.003 0.000 0.774 40 S HN 0.243 nan 8.310 nan 0.000 0.524 41 I N 1.597 122.183 120.570 0.026 0.000 3.889 41 I HA 0.225 4.395 4.170 0.000 0.000 0.332 41 I C -0.707 175.461 176.117 0.085 0.000 1.493 41 I CA 0.032 61.361 61.300 0.049 0.000 1.158 41 I CB 0.368 38.389 38.000 0.034 0.000 1.117 41 I HN -0.022 nan 8.210 nan 0.000 0.411 42 V N -0.389 119.575 119.914 0.084 0.000 2.823 42 V HA 0.358 4.478 4.120 0.000 0.000 0.312 42 V C 0.219 176.453 176.094 0.233 0.000 1.072 42 V CA -0.450 61.935 62.300 0.142 0.000 0.937 42 V CB 1.722 33.588 31.823 0.073 0.000 1.013 42 V HN 0.417 nan 8.190 nan 0.000 0.430 43 Y N 1.201 121.501 120.300 -0.000 0.000 4.929 43 Y HA -0.337 4.213 4.550 0.000 0.000 0.253 43 Y C 1.820 177.722 175.900 0.002 0.000 0.946 43 Y CA 1.004 59.097 58.100 -0.011 0.000 1.905 43 Y CB -1.127 37.328 38.460 -0.008 0.000 1.400 43 Y HN 0.687 nan 8.280 nan 0.000 0.531 44 S N -1.111 114.684 115.700 0.159 0.000 2.727 44 S HA 0.435 4.905 4.470 0.000 0.000 0.249 44 S C 1.382 176.025 174.600 0.072 0.000 1.079 44 S CA 0.406 58.661 58.200 0.091 0.000 0.912 44 S CB 0.206 63.453 63.200 0.078 0.000 0.861 44 S HN 0.384 nan 8.310 nan 0.000 0.484 45 A N 0.930 123.803 122.820 0.089 0.000 2.307 45 A HA 0.445 4.765 4.320 0.000 0.000 0.218 45 A C 1.451 179.090 177.584 0.090 0.000 1.228 45 A CA 0.160 52.247 52.037 0.082 0.000 0.857 45 A CB -0.253 18.801 19.000 0.090 0.000 0.897 45 A HN 0.514 nan 8.150 nan 0.000 0.495 46 L N -1.623 119.651 121.223 0.086 0.000 2.556 46 L HA 0.308 4.648 4.340 0.000 0.000 0.226 46 L C 0.966 177.843 176.870 0.013 0.000 1.089 46 L CA 1.073 55.949 54.840 0.060 0.000 0.864 46 L CB 0.069 42.158 42.059 0.051 0.000 1.067 46 L HN 0.175 nan 8.230 nan 0.000 0.477 47 E N -0.325 119.881 120.200 0.010 0.000 2.476 47 E HA 0.116 4.466 4.350 0.000 0.000 0.191 47 E C 0.226 176.828 176.600 0.004 0.000 1.064 47 E CA 0.432 56.827 56.400 -0.008 0.000 0.866 47 E CB -0.053 29.642 29.700 -0.008 0.000 0.952 47 E HN 0.452 nan 8.360 nan 0.000 0.492 48 T N 0.350 114.914 114.554 0.016 0.000 3.339 48 T HA 0.213 4.563 4.350 0.000 0.000 0.292 48 T C 0.761 175.473 174.700 0.018 0.000 1.012 48 T CA -0.254 61.856 62.100 0.017 0.000 0.937 48 T CB 0.346 69.227 68.868 0.022 0.000 1.164 48 T HN 0.035 nan 8.240 nan 0.000 0.509 49 L N -0.087 121.146 121.223 0.017 0.000 3.699 49 L HA 0.527 4.867 4.340 0.000 0.000 0.344 49 L C 1.691 178.567 176.870 0.011 0.000 1.196 49 L CA 0.454 55.305 54.840 0.018 0.000 1.202 49 L CB -0.379 41.699 42.059 0.032 0.000 1.592 49 L HN 0.239 nan 8.230 nan 0.000 0.631 50 A N 0.594 123.416 122.820 0.002 0.000 1.898 50 A HA -0.165 4.155 4.320 0.000 0.000 0.214 50 A C 1.911 179.491 177.584 -0.007 0.000 1.183 50 A CA 1.537 53.569 52.037 -0.008 0.000 0.622 50 A CB -0.148 18.837 19.000 -0.024 0.000 0.824 50 A HN 0.669 nan 8.150 nan 0.000 0.444 51 Q N -1.148 118.649 119.800 -0.005 0.000 2.373 51 Q HA 0.162 4.502 4.340 0.000 0.000 0.210 51 Q C 1.738 177.737 176.000 -0.002 0.000 0.913 51 Q CA -0.105 55.696 55.803 -0.004 0.000 0.911 51 Q CB -0.019 28.716 28.738 -0.005 0.000 1.040 51 Q HN 0.536 nan 8.270 nan 0.000 0.521 52 R N 0.873 121.373 120.500 0.001 0.000 1.240 52 R HA 0.045 4.385 4.340 0.000 0.000 0.091 52 R C 1.927 178.228 176.300 0.001 0.000 0.586 52 R CA 1.249 57.350 56.100 0.002 0.000 1.956 52 R CB -0.686 29.617 30.300 0.004 0.000 0.524 52 R HN 0.092 nan 8.270 nan 0.000 0.749 53 S N 0.078 115.779 115.700 0.001 0.000 2.650 53 S HA 0.122 4.592 4.470 0.000 0.000 0.219 53 S C 0.292 174.892 174.600 -0.000 0.000 0.960 53 S CA 0.018 58.218 58.200 -0.000 0.000 0.925 53 S CB -0.216 62.983 63.200 -0.001 0.000 0.775 53 S HN 0.497 nan 8.310 nan 0.000 0.525 54 G N 0.738 109.538 108.800 0.001 0.000 2.410 54 G HA2 0.564 4.524 3.960 0.000 0.000 0.330 54 G HA3 0.564 4.524 3.960 0.000 0.000 0.330 54 G C -1.197 173.704 174.900 0.001 0.000 1.142 54 G CA -0.840 44.262 45.100 0.003 0.000 0.902 54 G HN 0.296 nan 8.290 nan 0.000 0.491 55 K N 1.335 121.736 120.400 0.002 0.000 2.533 55 K HA 0.603 4.923 4.320 0.000 0.000 0.207 55 K C 0.235 176.834 176.600 -0.001 0.000 1.052 55 K CA -0.295 55.992 56.287 0.001 0.000 1.030 55 K CB 0.931 33.432 32.500 0.002 0.000 1.522 55 K HN 0.720 nan 8.250 nan 0.000 0.543 56 S N 0.793 116.490 115.700 -0.005 0.000 3.756 56 S HA -0.208 4.262 4.470 0.000 0.000 0.640 56 S C 0.106 174.698 174.600 -0.014 0.000 2.059 56 S CA 0.506 58.700 58.200 -0.009 0.000 2.224 56 S CB -0.305 62.892 63.200 -0.005 0.000 0.327 56 S HN 0.674 nan 8.310 nan 0.000 1.789 57 E N 0.542 120.730 120.200 -0.020 0.000 2.569 57 E HA 0.286 4.636 4.350 0.000 0.000 0.205 57 E C 0.920 177.509 176.600 -0.018 0.000 1.006 57 E CA 0.305 56.684 56.400 -0.035 0.000 0.985 57 E CB 0.029 29.691 29.700 -0.064 0.000 1.060 57 E HN 0.497 nan 8.360 nan 0.000 0.460 58 L N -0.981 120.242 121.223 -0.001 0.000 2.622 58 L HA 0.164 4.504 4.340 0.000 0.000 0.233 58 L C 1.102 177.979 176.870 0.012 0.000 1.156 58 L CA 1.051 55.898 54.840 0.011 0.000 0.866 58 L CB -0.815 41.251 42.059 0.012 0.000 0.980 58 L HN 0.140 nan 8.230 nan 0.000 0.448 59 E N -1.678 118.524 120.200 0.003 0.000 2.926 59 E HA 0.424 4.774 4.350 0.000 0.000 0.232 59 E C 1.372 177.975 176.600 0.005 0.000 1.095 59 E CA 0.291 56.698 56.400 0.012 0.000 1.755 59 E CB -0.383 29.336 29.700 0.032 0.000 2.411 59 E HN -0.039 nan 8.360 nan 0.000 1.046 60 A N 0.167 123.001 122.820 0.024 0.000 4.284 60 A HA -0.296 4.024 4.320 0.000 0.000 0.264 60 A C 1.217 178.982 177.584 0.302 0.000 0.856 60 A CA 2.182 54.258 52.037 0.064 0.000 1.165 60 A CB -2.283 16.671 19.000 -0.077 0.000 1.059 60 A HN 0.525 nan 8.150 nan 0.000 0.803 61 F N -2.634 117.250 119.950 -0.111 0.000 2.675 61 F HA 0.202 4.729 4.527 0.000 0.000 0.315 61 F C 1.488 177.242 175.800 -0.077 0.000 0.888 61 F CA 0.285 58.212 58.000 -0.122 0.000 1.100 61 F CB 0.489 39.375 39.000 -0.189 0.000 0.908 61 F HN 0.135 nan 8.300 nan 0.000 0.657 62 E N 0.853 121.122 120.200 0.114 0.000 2.495 62 E HA -0.073 4.277 4.350 0.000 0.000 0.204 62 E C 1.488 178.098 176.600 0.016 0.000 1.163 62 E CA 0.271 56.702 56.400 0.051 0.000 0.922 62 E CB -0.097 29.630 29.700 0.045 0.000 0.918 62 E HN 0.223 nan 8.360 nan 0.000 0.537 63 V N -0.669 119.242 119.914 -0.005 0.000 2.575 63 V HA 0.003 4.123 4.120 0.000 0.000 0.242 63 V C 1.760 177.832 176.094 -0.036 0.000 1.045 63 V CA 1.450 63.739 62.300 -0.018 0.000 1.065 63 V CB 0.082 31.892 31.823 -0.022 0.000 0.717 63 V HN 0.331 nan 8.190 nan 0.000 0.467 64 A N -1.200 121.574 122.820 -0.075 0.000 2.379 64 A HA 0.341 4.661 4.320 0.000 0.000 0.236 64 A C 1.813 179.359 177.584 -0.062 0.000 1.272 64 A CA 0.225 52.212 52.037 -0.082 0.000 0.886 64 A CB -0.051 18.865 19.000 -0.139 0.000 0.962 64 A HN 0.451 nan 8.150 nan 0.000 0.504 65 L N -1.709 119.491 121.223 -0.038 0.000 2.286 65 L HA 0.161 4.501 4.340 0.000 0.000 0.203 65 L C 1.844 178.724 176.870 0.016 0.000 1.068 65 L CA 0.720 55.556 54.840 -0.006 0.000 0.811 65 L CB 0.250 42.318 42.059 0.014 0.000 0.989 65 L HN 0.288 nan 8.230 nan 0.000 0.467 66 E N -0.095 120.113 120.200 0.014 0.000 2.481 66 E HA -0.038 4.312 4.350 0.000 0.000 0.195 66 E C 1.167 177.779 176.600 0.021 0.000 1.047 66 E CA 0.521 56.934 56.400 0.022 0.000 0.867 66 E CB 0.188 29.899 29.700 0.019 0.000 0.858 66 E HN 0.553 nan 8.360 nan 0.000 0.513 67 N N -1.110 117.596 118.700 0.010 0.000 2.622 67 N HA 0.029 4.769 4.740 0.000 0.000 0.213 67 N C 0.047 175.562 175.510 0.008 0.000 1.037 67 N CA 0.212 53.263 53.050 0.003 0.000 0.999 67 N CB 0.664 39.145 38.487 -0.010 0.000 1.342 67 N HN -0.130 nan 8.380 nan 0.000 0.465 68 V N 3.029 122.954 119.914 0.018 0.000 2.670 68 V HA 0.089 4.209 4.120 0.000 0.000 0.344 68 V C 0.203 176.354 176.094 0.095 0.000 1.648 68 V CA 0.245 62.583 62.300 0.064 0.000 1.673 68 V CB -1.376 30.494 31.823 0.078 0.000 1.382 68 V HN 0.219 nan 8.190 nan 0.000 0.503 69 R N 3.642 124.195 120.500 0.088 0.000 2.248 69 R HA 0.304 4.644 4.340 0.000 0.000 0.337 69 R C -2.696 173.706 176.300 0.170 0.000 1.085 69 R CA -1.832 54.333 56.100 0.108 0.000 0.934 69 R CB 0.400 30.757 30.300 0.095 0.000 1.034 69 R HN 0.168 nan 8.270 nan 0.000 0.465 70 P HA 0.091 nan 4.420 nan 0.000 0.256 70 P C -0.406 176.977 177.300 0.137 0.000 1.688 70 P CA 0.079 63.299 63.100 0.199 0.000 1.162 70 P CB 1.193 33.008 31.700 0.192 0.000 1.870 71 T N 1.024 115.661 114.554 0.139 0.000 3.018 71 T HA 0.132 4.482 4.350 0.000 0.000 0.246 71 T C 0.329 175.045 174.700 0.028 0.000 1.026 71 T CA 0.415 62.560 62.100 0.075 0.000 1.081 71 T CB 0.337 69.246 68.868 0.068 0.000 0.970 71 T HN -0.034 nan 8.240 nan 0.000 0.475 72 V N 2.486 122.408 119.914 0.013 0.000 2.407 72 V HA 0.541 4.661 4.120 0.000 0.000 0.291 72 V C -0.544 175.560 176.094 0.018 0.000 1.018 72 V CA -1.185 61.090 62.300 -0.043 0.000 0.842 72 V CB 1.548 33.257 31.823 -0.189 0.000 0.996 72 V HN 0.323 nan 8.190 nan 0.000 0.426 73 E N 3.406 123.618 120.200 0.021 0.000 2.191 73 E HA 0.583 4.933 4.350 0.000 0.000 0.278 73 E C -0.265 176.338 176.600 0.004 0.000 0.972 73 E CA -0.652 55.771 56.400 0.038 0.000 0.804 73 E CB 2.211 31.943 29.700 0.054 0.000 1.110 73 E HN 0.692 nan 8.360 nan 0.000 0.394 74 V N 1.673 121.588 119.914 0.002 0.000 3.185 74 V HA 0.504 4.624 4.120 0.000 0.000 0.305 74 V C -0.179 175.896 176.094 -0.031 0.000 1.090 74 V CA -0.376 61.912 62.300 -0.020 0.000 1.107 74 V CB 1.136 32.948 31.823 -0.018 0.000 1.061 74 V HN 0.741 nan 8.190 nan 0.000 0.480 75 K N 1.552 121.916 120.400 -0.059 0.000 2.575 75 K HA 0.669 4.989 4.320 0.000 0.000 0.279 75 K C -1.141 175.406 176.600 -0.088 0.000 0.969 75 K CA 0.239 56.486 56.287 -0.068 0.000 0.868 75 K CB 2.282 34.732 32.500 -0.083 0.000 1.457 75 K HN 1.305 nan 8.250 nan 0.000 0.426 76 S N 2.546 118.210 115.700 -0.060 0.000 2.779 76 S HA 0.691 5.161 4.470 0.000 0.000 0.293 76 S C -1.035 173.550 174.600 -0.025 0.000 1.150 76 S CA -0.982 57.194 58.200 -0.041 0.000 1.057 76 S CB 1.083 64.280 63.200 -0.004 0.000 1.021 76 S HN 0.462 nan 8.310 nan 0.000 0.485 77 R N 2.484 122.968 120.500 -0.026 0.000 2.531 77 R HA 0.359 4.699 4.340 0.000 0.000 0.293 77 R C -0.876 175.484 176.300 0.101 0.000 1.124 77 R CA -0.344 55.760 56.100 0.007 0.000 0.945 77 R CB 1.764 32.040 30.300 -0.040 0.000 1.195 77 R HN 0.895 nan 8.270 nan 0.000 0.433 78 R N 2.117 122.701 120.500 0.141 0.000 2.486 78 R HA 0.520 4.860 4.340 0.000 0.000 0.286 78 R C -0.775 175.644 176.300 0.199 0.000 0.999 78 R CA -0.328 55.914 56.100 0.236 0.000 0.993 78 R CB 1.445 31.810 30.300 0.109 0.000 1.084 78 R HN 0.238 nan 8.270 nan 0.000 0.487 79 V N -0.316 119.774 119.914 0.294 0.000 2.454 79 V HA 0.619 4.739 4.120 0.000 0.000 0.267 79 V C 0.154 176.330 176.094 0.136 0.000 0.993 79 V CA -0.011 62.401 62.300 0.187 0.000 0.836 79 V CB 0.656 32.589 31.823 0.183 0.000 1.055 79 V HN 1.068 nan 8.190 nan 0.000 0.452 80 G N 2.023 110.863 108.800 0.066 0.000 2.919 80 G HA2 0.369 4.329 3.960 0.000 0.000 0.225 80 G HA3 0.369 4.329 3.960 0.000 0.000 0.225 80 G C 0.867 175.762 174.900 -0.008 0.000 1.117 80 G CA -0.028 45.091 45.100 0.031 0.000 1.033 80 G HN 2.548 nan 8.290 nan 0.000 0.532 81 G N -1.099 107.693 108.800 -0.014 0.000 2.305 81 G HA2 0.027 3.987 3.960 0.000 0.000 0.287 81 G HA3 0.027 3.987 3.960 0.000 0.000 0.287 81 G C 0.547 175.397 174.900 -0.084 0.000 1.036 81 G CA 1.044 46.122 45.100 -0.036 0.000 0.887 81 G HN 1.781 nan 8.290 nan 0.000 0.505 82 S N -0.908 114.719 115.700 -0.120 0.000 2.654 82 S HA 0.659 5.129 4.470 0.000 0.000 0.283 82 S C 1.084 175.568 174.600 -0.194 0.000 1.180 82 S CA 0.061 58.087 58.200 -0.290 0.000 1.021 82 S CB 1.587 64.407 63.200 -0.634 0.000 1.018 82 S HN 0.869 nan 8.310 nan 0.000 0.532 83 T N -0.844 113.577 114.554 -0.222 0.000 3.284 83 T HA 0.296 4.646 4.350 0.000 0.000 0.249 83 T C -0.205 174.538 174.700 0.072 0.000 0.944 83 T CA -0.327 61.739 62.100 -0.056 0.000 0.919 83 T CB -0.939 67.910 68.868 -0.032 0.000 1.089 83 T HN 0.502 nan 8.240 nan 0.000 0.576 84 Y N 1.931 122.299 120.300 0.114 0.000 2.526 84 Y HA 0.162 4.712 4.550 0.000 0.000 0.330 84 Y C 1.102 177.013 175.900 0.017 0.000 1.156 84 Y CA -0.672 57.519 58.100 0.152 0.000 1.419 84 Y CB 0.570 39.082 38.460 0.086 0.000 1.250 84 Y HN 0.208 nan 8.280 nan 0.000 0.540 85 Q N 3.965 123.846 119.800 0.134 0.000 2.907 85 Q HA 0.236 4.576 4.340 0.000 0.000 0.262 85 Q C -1.364 174.211 176.000 -0.709 0.000 0.997 85 Q CA -0.379 55.340 55.803 -0.139 0.000 0.797 85 Q CB 1.350 30.126 28.738 0.064 0.000 1.228 85 Q HN 0.439 nan 8.270 nan 0.000 0.466 86 V N 3.229 122.710 119.914 -0.721 0.000 2.385 86 V HA 0.262 4.382 4.120 0.000 0.000 0.269 86 V C -1.768 174.077 176.094 -0.414 0.000 1.043 86 V CA -1.582 60.198 62.300 -0.866 0.000 0.906 86 V CB 0.488 31.917 31.823 -0.656 0.000 0.995 86 V HN 0.380 nan 8.190 nan 0.000 0.467 87 P HA 0.218 nan 4.420 nan 0.000 0.267 87 P C -0.315 176.919 177.300 -0.110 0.000 1.200 87 P CA 0.416 63.425 63.100 -0.152 0.000 0.772 87 P CB 1.971 33.618 31.700 -0.088 0.000 0.855 88 V N 1.381 121.252 119.914 -0.072 0.000 3.089 88 V HA 0.400 4.520 4.120 0.000 0.000 0.312 88 V C -0.612 175.464 176.094 -0.031 0.000 1.433 88 V CA -0.429 61.841 62.300 -0.050 0.000 1.025 88 V CB 2.111 33.908 31.823 -0.045 0.000 1.077 88 V HN 0.584 nan 8.190 nan 0.000 0.478 89 E N -0.357 119.833 120.200 -0.017 0.000 2.549 89 E HA 0.821 5.171 4.350 0.000 0.000 0.200 89 E C -1.137 175.471 176.600 0.013 0.000 0.732 89 E CA 0.057 56.454 56.400 -0.004 0.000 0.987 89 E CB 1.218 30.913 29.700 -0.009 0.000 1.810 89 E HN 0.908 nan 8.360 nan 0.000 0.377 90 V N -2.850 117.076 119.914 0.020 0.000 3.253 90 V HA 0.651 4.771 4.120 0.000 0.000 0.300 90 V C -0.921 175.187 176.094 0.024 0.000 1.398 90 V CA -1.176 61.141 62.300 0.029 0.000 1.067 90 V CB 1.805 33.657 31.823 0.049 0.000 1.102 90 V HN 0.514 nan 8.190 nan 0.000 0.455 91 R N 0.074 120.588 120.500 0.024 0.000 2.873 91 R HA 0.538 4.878 4.340 0.000 0.000 0.264 91 R C -2.036 174.278 176.300 0.024 0.000 1.026 91 R CA -2.047 54.066 56.100 0.021 0.000 1.002 91 R CB 2.221 32.531 30.300 0.016 0.000 1.174 91 R HN 0.538 nan 8.270 nan 0.000 0.488 92 P HA -0.260 nan 4.420 nan 0.000 0.222 92 P C 1.273 178.586 177.300 0.022 0.000 1.154 92 P CA 1.151 64.265 63.100 0.023 0.000 0.874 92 P CB 0.111 31.823 31.700 0.020 0.000 0.787 93 V N 0.245 120.171 119.914 0.020 0.000 2.220 93 V HA -0.335 3.785 4.120 0.000 0.000 0.250 93 V C 2.496 178.600 176.094 0.017 0.000 1.053 93 V CA 2.450 64.761 62.300 0.018 0.000 1.019 93 V CB -1.062 30.772 31.823 0.017 0.000 0.646 93 V HN 0.162 nan 8.190 nan 0.000 0.455 94 R N -0.596 119.918 120.500 0.023 0.000 2.115 94 R HA -0.023 4.317 4.340 0.000 0.000 0.226 94 R C 2.352 178.669 176.300 0.028 0.000 1.100 94 R CA 0.608 56.724 56.100 0.027 0.000 0.980 94 R CB -0.427 29.904 30.300 0.052 0.000 0.875 94 R HN 0.416 nan 8.270 nan 0.000 0.445 95 R N 0.754 121.276 120.500 0.036 0.000 2.226 95 R HA -0.098 4.242 4.340 0.000 0.000 0.246 95 R C 1.027 177.343 176.300 0.027 0.000 1.161 95 R CA 1.197 57.323 56.100 0.042 0.000 0.997 95 R CB -0.111 30.212 30.300 0.039 0.000 0.870 95 R HN 0.405 nan 8.270 nan 0.000 0.465 96 N N -0.878 117.830 118.700 0.014 0.000 2.742 96 N HA 0.044 4.784 4.740 0.000 0.000 0.233 96 N C 1.379 176.877 175.510 -0.020 0.000 1.033 96 N CA 0.766 53.822 53.050 0.009 0.000 0.993 96 N CB -0.331 38.173 38.487 0.029 0.000 1.544 96 N HN 0.033 nan 8.380 nan 0.000 0.459 97 A N 1.403 124.211 122.820 -0.021 0.000 2.216 97 A HA 0.097 4.417 4.320 0.000 0.000 0.214 97 A C 2.139 179.630 177.584 -0.155 0.000 1.160 97 A CA 0.533 52.543 52.037 -0.044 0.000 0.725 97 A CB -0.579 18.410 19.000 -0.018 0.000 0.784 97 A HN 0.151 nan 8.150 nan 0.000 0.472 98 L N -1.286 119.810 121.223 -0.212 0.000 2.068 98 L HA -0.103 4.237 4.340 0.000 0.000 0.204 98 L C 3.070 179.308 176.870 -1.054 0.000 1.076 98 L CA 0.781 55.336 54.840 -0.475 0.000 0.753 98 L CB -0.739 41.201 42.059 -0.198 0.000 0.910 98 L HN 0.436 nan 8.230 nan 0.000 0.439 99 A N 1.584 124.003 122.820 -0.668 0.000 1.870 99 A HA -0.337 3.983 4.320 0.000 0.000 0.219 99 A C 2.274 179.527 177.584 -0.552 0.000 1.286 99 A CA 2.870 54.566 52.037 -0.567 0.000 0.682 99 A CB -0.941 17.936 19.000 -0.205 0.000 0.844 99 A HN 0.526 nan 8.150 nan 0.000 0.460 100 M N -2.007 117.436 119.600 -0.261 0.000 2.337 100 M HA -0.135 4.345 4.480 0.000 0.000 0.261 100 M C 1.741 177.876 176.300 -0.274 0.000 1.067 100 M CA 2.471 57.692 55.300 -0.133 0.000 1.074 100 M CB -1.038 31.602 32.600 0.067 0.000 1.395 100 M HN 0.282 nan 8.290 nan 0.000 0.431 101 R N 0.606 120.803 120.500 -0.506 0.000 2.293 101 R HA -0.089 4.251 4.340 0.000 0.000 0.219 101 R C 1.063 177.194 176.300 -0.282 0.000 1.091 101 R CA 1.589 57.418 56.100 -0.451 0.000 1.004 101 R CB -0.190 29.789 30.300 -0.534 0.000 0.865 101 R HN 0.756 nan 8.270 nan 0.000 0.469 102 W N -2.269 119.031 121.300 0.000 0.000 2.534 102 W HA 0.321 4.981 4.660 0.000 0.000 0.339 102 W C 0.785 177.300 176.519 -0.008 0.000 0.961 102 W CA -0.641 56.701 57.345 -0.005 0.000 1.545 102 W CB -0.329 29.130 29.460 -0.003 0.000 1.104 102 W HN -0.042 nan 8.180 nan 0.000 0.538 103 I N 1.683 122.306 120.570 0.088 0.000 2.916 103 I HA -0.189 3.981 4.170 0.000 0.000 0.267 103 I C 2.051 178.195 176.117 0.045 0.000 1.263 103 I CA 1.191 62.527 61.300 0.060 0.000 1.471 103 I CB -0.280 37.728 38.000 0.013 0.000 1.089 103 I HN -0.200 nan 8.210 nan 0.000 0.468 104 V N -2.988 116.948 119.914 0.037 0.000 3.647 104 V HA 0.072 4.192 4.120 0.000 0.000 0.279 104 V C 1.901 178.022 176.094 0.046 0.000 1.314 104 V CA 0.546 62.859 62.300 0.022 0.000 1.125 104 V CB -0.030 31.787 31.823 -0.011 0.000 0.907 104 V HN 0.202 nan 8.190 nan 0.000 0.434 105 E N 2.240 122.490 120.200 0.082 0.000 2.072 105 E HA 0.073 4.423 4.350 0.000 0.000 0.191 105 E C 1.801 178.430 176.600 0.048 0.000 0.985 105 E CA 1.641 58.087 56.400 0.077 0.000 0.801 105 E CB -0.206 29.559 29.700 0.109 0.000 0.750 105 E HN 0.714 nan 8.360 nan 0.000 0.452 106 A N -0.900 121.949 122.820 0.047 0.000 2.574 106 A HA 0.646 4.966 4.320 0.000 0.000 0.283 106 A C 1.181 178.780 177.584 0.026 0.000 1.270 106 A CA 0.470 52.526 52.037 0.031 0.000 0.945 106 A CB 0.067 19.085 19.000 0.029 0.000 1.127 106 A HN 0.282 nan 8.150 nan 0.000 0.522 107 A N 0.677 123.513 122.820 0.026 0.000 1.991 107 A HA 0.140 4.460 4.320 0.000 0.000 0.217 107 A C 1.881 179.474 177.584 0.016 0.000 1.487 107 A CA 0.722 52.772 52.037 0.021 0.000 0.603 107 A CB -0.401 18.610 19.000 0.018 0.000 1.112 107 A HN 0.371 nan 8.150 nan 0.000 0.492 108 R N 0.234 120.742 120.500 0.012 0.000 2.241 108 R HA -0.022 4.318 4.340 0.000 0.000 0.224 108 R C 0.027 176.333 176.300 0.010 0.000 1.101 108 R CA 0.822 56.927 56.100 0.010 0.000 0.995 108 R CB -0.156 30.148 30.300 0.006 0.000 0.870 108 R HN 0.373 nan 8.270 nan 0.000 0.463 109 K N 1.004 121.412 120.400 0.013 0.000 2.518 109 K HA 0.130 4.450 4.320 0.000 0.000 0.244 109 K C -0.143 176.464 176.600 0.011 0.000 1.232 109 K CA -0.063 56.231 56.287 0.012 0.000 1.189 109 K CB 0.642 33.151 32.500 0.014 0.000 1.737 109 K HN -0.080 nan 8.250 nan 0.000 0.333 110 R N -1.326 119.179 120.500 0.010 0.000 3.142 110 R HA 0.336 4.676 4.340 0.000 0.000 0.260 110 R C 0.596 176.901 176.300 0.007 0.000 1.129 110 R CA -0.253 55.852 56.100 0.009 0.000 0.976 110 R CB 0.104 30.410 30.300 0.010 0.000 1.396 110 R HN 0.176 nan 8.270 nan 0.000 0.434 111 G N -0.890 107.914 108.800 0.007 0.000 2.833 111 G HA2 0.092 4.052 3.960 0.000 0.000 0.210 111 G HA3 0.092 4.052 3.960 0.000 0.000 0.210 111 G C -0.624 174.280 174.900 0.007 0.000 1.139 111 G CA -0.027 45.077 45.100 0.006 0.000 0.771 111 G HN 0.523 nan 8.290 nan 0.000 0.535 112 D N 0.823 121.228 120.400 0.008 0.000 2.515 112 D HA 0.107 4.747 4.640 0.000 0.000 0.232 112 D C 1.364 177.669 176.300 0.009 0.000 1.157 112 D CA 0.386 54.392 54.000 0.009 0.000 0.871 112 D CB 1.193 41.999 40.800 0.011 0.000 1.200 112 D HN 0.091 nan 8.370 nan 0.000 0.466 113 K N 0.685 121.091 120.400 0.009 0.000 1.984 113 K HA -0.002 4.318 4.320 0.000 0.000 0.219 113 K C 0.832 177.438 176.600 0.010 0.000 1.033 113 K CA 0.581 56.874 56.287 0.009 0.000 0.983 113 K CB -0.260 32.245 32.500 0.008 0.000 0.762 113 K HN 0.285 nan 8.250 nan 0.000 0.445 114 S N 0.775 116.482 115.700 0.011 0.000 2.655 114 S HA 0.087 4.557 4.470 0.000 0.000 0.265 114 S C 0.948 175.557 174.600 0.015 0.000 1.240 114 S CA -0.511 57.697 58.200 0.013 0.000 0.986 114 S CB 0.736 63.944 63.200 0.014 0.000 0.985 114 S HN 0.214 nan 8.310 nan 0.000 0.562 115 M N 1.201 120.811 119.600 0.017 0.000 2.619 115 M HA 0.124 4.604 4.480 0.000 0.000 0.251 115 M C 1.489 177.806 176.300 0.028 0.000 1.106 115 M CA 0.277 55.589 55.300 0.020 0.000 1.086 115 M CB -1.479 31.131 32.600 0.018 0.000 1.465 115 M HN 0.767 nan 8.290 nan 0.000 0.506 116 A N -1.145 121.692 122.820 0.028 0.000 2.251 116 A HA 0.173 4.493 4.320 0.000 0.000 0.209 116 A C 1.516 179.117 177.584 0.028 0.000 1.187 116 A CA 0.556 52.613 52.037 0.033 0.000 0.823 116 A CB -0.174 18.844 19.000 0.031 0.000 0.846 116 A HN 0.432 nan 8.150 nan 0.000 0.486 117 L N -2.280 118.957 121.223 0.023 0.000 2.730 117 L HA 0.253 4.593 4.340 0.000 0.000 0.236 117 L C 2.154 179.035 176.870 0.019 0.000 1.061 117 L CA 0.542 55.394 54.840 0.019 0.000 0.898 117 L CB -0.244 41.824 42.059 0.015 0.000 1.270 117 L HN 0.144 nan 8.230 nan 0.000 0.500 118 R N 0.022 120.534 120.500 0.019 0.000 2.066 118 R HA -0.042 4.298 4.340 0.000 0.000 0.232 118 R C 1.984 178.297 176.300 0.022 0.000 1.131 118 R CA 1.911 58.022 56.100 0.018 0.000 0.955 118 R CB -0.175 30.134 30.300 0.016 0.000 0.851 118 R HN 0.269 nan 8.270 nan 0.000 0.432 119 L N -1.462 119.778 121.223 0.029 0.000 2.600 119 L HA 0.360 4.700 4.340 0.000 0.000 0.213 119 L C 2.132 179.028 176.870 0.044 0.000 1.045 119 L CA 0.654 55.516 54.840 0.036 0.000 0.863 119 L CB -0.123 41.963 42.059 0.044 0.000 1.189 119 L HN 0.081 nan 8.230 nan 0.000 0.484 120 A N 0.850 123.700 122.820 0.051 0.000 1.851 120 A HA -0.207 4.113 4.320 0.000 0.000 0.216 120 A C 1.608 179.214 177.584 0.036 0.000 1.195 120 A CA 2.081 54.151 52.037 0.055 0.000 0.622 120 A CB -0.912 18.121 19.000 0.055 0.000 0.831 120 A HN 0.584 nan 8.150 nan 0.000 0.444 121 N N -0.273 118.444 118.700 0.028 0.000 2.501 121 N HA -0.017 4.723 4.740 0.000 0.000 0.195 121 N C 1.091 176.610 175.510 0.015 0.000 1.213 121 N CA 0.573 53.635 53.050 0.019 0.000 0.864 121 N CB 0.262 38.758 38.487 0.016 0.000 0.999 121 N HN 0.658 nan 8.380 nan 0.000 0.454 122 E N -0.187 120.023 120.200 0.017 0.000 2.514 122 E HA 0.072 4.422 4.350 0.000 0.000 0.215 122 E C 1.171 177.774 176.600 0.005 0.000 0.946 122 E CA -0.155 56.252 56.400 0.012 0.000 1.038 122 E CB 0.353 30.062 29.700 0.015 0.000 1.069 122 E HN 0.081 nan 8.360 nan 0.000 0.503 123 L N 2.238 123.464 121.223 0.006 0.000 2.642 123 L HA -0.064 4.276 4.340 0.000 0.000 0.236 123 L C 2.077 178.934 176.870 -0.022 0.000 1.169 123 L CA 1.474 56.305 54.840 -0.015 0.000 0.851 123 L CB -1.122 40.935 42.059 -0.004 0.000 0.968 123 L HN 0.136 nan 8.230 nan 0.000 0.453 124 S N -1.646 114.049 115.700 -0.009 0.000 2.406 124 S HA -0.143 4.327 4.470 0.000 0.000 0.228 124 S C 1.305 175.897 174.600 -0.014 0.000 1.020 124 S CA 0.743 58.937 58.200 -0.010 0.000 0.965 124 S CB -0.312 62.887 63.200 -0.003 0.000 0.798 124 S HN 0.320 nan 8.310 nan 0.000 0.488 125 D N 2.345 122.738 120.400 -0.012 0.000 2.403 125 D HA 0.220 4.860 4.640 0.000 0.000 0.227 125 D C 1.803 178.091 176.300 -0.019 0.000 0.995 125 D CA 0.829 54.823 54.000 -0.011 0.000 0.928 125 D CB -0.310 40.488 40.800 -0.003 0.000 0.887 125 D HN 0.588 nan 8.370 nan 0.000 0.529 126 A N 0.580 123.379 122.820 -0.035 0.000 1.855 126 A HA 0.154 4.474 4.320 0.000 0.000 0.213 126 A C 2.215 179.777 177.584 -0.037 0.000 1.195 126 A CA 1.517 53.523 52.037 -0.053 0.000 0.610 126 A CB -0.586 18.357 19.000 -0.095 0.000 0.837 126 A HN 0.250 nan 8.150 nan 0.000 0.444 127 A N 0.372 123.175 122.820 -0.029 0.000 1.903 127 A HA -0.011 4.309 4.320 0.000 0.000 0.213 127 A C 1.978 179.554 177.584 -0.014 0.000 1.185 127 A CA 1.409 53.434 52.037 -0.019 0.000 0.628 127 A CB -0.469 18.523 19.000 -0.015 0.000 0.830 127 A HN 0.719 nan 8.150 nan 0.000 0.446 128 E N -1.428 118.765 120.200 -0.012 0.000 2.170 128 E HA -0.117 4.233 4.350 0.000 0.000 0.191 128 E C 0.297 176.892 176.600 -0.010 0.000 0.981 128 E CA 0.717 57.112 56.400 -0.009 0.000 0.830 128 E CB -0.270 29.426 29.700 -0.007 0.000 0.775 128 E HN 0.388 nan 8.360 nan 0.000 0.470 129 N N 0.601 119.294 118.700 -0.011 0.000 2.900 129 N HA -0.125 4.615 4.740 0.000 0.000 0.240 129 N C -0.837 174.668 175.510 -0.008 0.000 0.953 129 N CA 1.241 54.285 53.050 -0.011 0.000 0.950 129 N CB -1.018 37.460 38.487 -0.014 0.000 1.102 129 N HN 0.252 nan 8.380 nan 0.000 0.593 130 K N 2.210 122.606 120.400 -0.007 0.000 2.163 130 K HA 0.343 4.663 4.320 0.000 0.000 0.267 130 K C 1.346 177.944 176.600 -0.003 0.000 1.098 130 K CA 1.154 57.438 56.287 -0.005 0.000 1.062 130 K CB -0.426 32.072 32.500 -0.004 0.000 1.033 130 K HN 0.544 nan 8.250 nan 0.000 0.396 131 G N 1.415 110.213 108.800 -0.004 0.000 2.434 131 G HA2 -0.197 3.763 3.960 0.000 0.000 0.671 131 G HA3 -0.197 3.763 3.960 0.000 0.000 0.671 131 G C -0.795 174.105 174.900 -0.001 0.000 1.280 131 G CA -1.083 44.016 45.100 -0.002 0.000 0.975 131 G HN 0.259 nan 8.290 nan 0.000 0.510 132 T N 1.229 115.784 114.554 0.002 0.000 2.738 132 T HA 0.567 4.917 4.350 0.000 0.000 0.293 132 T C 1.038 175.749 174.700 0.017 0.000 0.913 132 T CA 1.429 63.532 62.100 0.005 0.000 1.103 132 T CB 0.734 69.605 68.868 0.004 0.000 0.880 132 T HN 2.034 nan 8.240 nan 0.000 0.526 133 A N 2.773 125.607 122.820 0.023 0.000 2.487 133 A HA 0.344 4.664 4.320 0.000 0.000 0.192 133 A C 0.974 178.594 177.584 0.059 0.000 1.709 133 A CA 0.068 52.131 52.037 0.044 0.000 1.105 133 A CB 0.204 19.218 19.000 0.024 0.000 1.081 133 A HN 0.935 nan 8.150 nan 0.000 0.445 134 V N -2.972 116.961 119.914 0.032 0.000 3.544 134 V HA 0.345 4.465 4.120 0.000 0.000 0.298 134 V C 1.242 177.322 176.094 -0.024 0.000 1.580 134 V CA 1.016 63.330 62.300 0.023 0.000 1.122 134 V CB -0.291 31.531 31.823 -0.002 0.000 0.951 134 V HN 0.252 nan 8.190 nan 0.000 0.448 135 K N 1.671 122.051 120.400 -0.034 0.000 1.985 135 K HA -0.197 4.123 4.320 0.000 0.000 0.210 135 K C 2.172 178.702 176.600 -0.117 0.000 1.047 135 K CA 2.290 58.539 56.287 -0.064 0.000 0.932 135 K CB -0.096 32.372 32.500 -0.054 0.000 0.716 135 K HN 0.360 nan 8.250 nan 0.000 0.439 136 K N 1.225 121.516 120.400 -0.181 0.000 2.063 136 K HA -0.148 4.172 4.320 0.000 0.000 0.208 136 K C 2.195 178.572 176.600 -0.371 0.000 1.048 136 K CA 1.399 57.480 56.287 -0.342 0.000 0.928 136 K CB -0.303 31.838 32.500 -0.599 0.000 0.713 136 K HN 0.061 nan 8.250 nan 0.000 0.442 137 R N 0.762 121.085 120.500 -0.295 0.000 2.073 137 R HA -0.103 4.237 4.340 0.000 0.000 0.234 137 R C 1.446 177.680 176.300 -0.110 0.000 1.134 137 R CA 1.679 57.701 56.100 -0.130 0.000 0.952 137 R CB -0.359 30.017 30.300 0.127 0.000 0.850 137 R HN 0.202 nan 8.270 nan 0.000 0.433 138 E N 0.646 120.759 120.200 -0.145 0.000 2.358 138 E HA -0.084 4.266 4.350 0.000 0.000 0.195 138 E C 0.827 177.369 176.600 -0.097 0.000 1.010 138 E CA 0.454 56.734 56.400 -0.200 0.000 0.856 138 E CB -0.181 29.421 29.700 -0.164 0.000 0.795 138 E HN 0.353 nan 8.360 nan 0.000 0.504 139 D N 0.120 120.468 120.400 -0.087 0.000 2.324 139 D HA -0.008 4.632 4.640 0.000 0.000 0.235 139 D C 1.005 177.288 176.300 -0.029 0.000 1.095 139 D CA 0.078 54.043 54.000 -0.058 0.000 0.871 139 D CB 0.649 41.395 40.800 -0.090 0.000 0.906 139 D HN -0.005 nan 8.370 nan 0.000 0.522 140 V N -0.639 119.287 119.914 0.019 0.000 3.379 140 V HA 0.002 4.122 4.120 0.000 0.000 0.249 140 V C 1.536 177.731 176.094 0.168 0.000 1.184 140 V CA 0.235 62.579 62.300 0.074 0.000 1.106 140 V CB -0.146 31.727 31.823 0.083 0.000 0.826 140 V HN 0.306 nan 8.190 nan 0.000 0.465 141 H N 0.463 119.527 119.070 -0.011 0.000 2.556 141 H HA 0.100 4.656 4.556 0.000 0.000 0.273 141 H C 1.680 177.010 175.328 0.004 0.000 1.030 141 H CA -0.013 56.036 56.048 0.002 0.000 1.156 141 H CB 0.514 30.279 29.762 0.005 0.000 1.326 141 H HN 0.301 nan 8.280 nan 0.000 0.609 142 R N -0.140 120.426 120.500 0.109 0.000 2.144 142 R HA 0.134 4.474 4.340 0.000 0.000 0.195 142 R C 1.872 178.205 176.300 0.056 0.000 1.077 142 R CA 0.157 56.296 56.100 0.065 0.000 1.120 142 R CB -0.279 30.045 30.300 0.040 0.000 1.060 142 R HN 0.263 nan 8.270 nan 0.000 0.520 143 M N 0.975 120.605 119.600 0.049 0.000 2.619 143 M HA 0.126 4.606 4.480 0.000 0.000 0.251 143 M C 1.666 177.998 176.300 0.053 0.000 1.106 143 M CA 0.567 55.902 55.300 0.057 0.000 1.086 143 M CB -0.022 32.600 32.600 0.037 0.000 1.465 143 M HN 0.146 nan 8.290 nan 0.000 0.506 144 A N 0.663 123.504 122.820 0.034 0.000 2.353 144 A HA -0.039 4.281 4.320 0.000 0.000 0.218 144 A C 1.771 179.369 177.584 0.024 0.000 1.760 144 A CA 0.977 53.018 52.037 0.007 0.000 0.638 144 A CB -0.734 18.243 19.000 -0.039 0.000 1.280 144 A HN 0.292 nan 8.150 nan 0.000 0.511 145 E N 0.382 120.582 120.200 0.000 0.000 2.013 145 E HA -0.159 4.191 4.350 0.000 0.000 0.202 145 E C 1.968 178.592 176.600 0.040 0.000 1.018 145 E CA 2.510 58.917 56.400 0.011 0.000 0.834 145 E CB -0.803 28.894 29.700 -0.005 0.000 0.770 145 E HN 0.478 nan 8.360 nan 0.000 0.459 146 A N 0.112 122.958 122.820 0.043 0.000 1.997 146 A HA -0.211 4.109 4.320 0.000 0.000 0.221 146 A C 1.357 178.975 177.584 0.057 0.000 1.172 146 A CA 1.737 53.800 52.037 0.044 0.000 0.645 146 A CB -0.754 18.271 19.000 0.042 0.000 0.813 146 A HN 0.346 nan 8.150 nan 0.000 0.454 147 N N -0.106 118.651 118.700 0.096 0.000 2.678 147 N HA 0.352 5.092 4.740 0.000 0.000 0.231 147 N C -0.751 174.928 175.510 0.282 0.000 1.038 147 N CA -0.249 52.899 53.050 0.163 0.000 0.932 147 N CB 0.325 38.943 38.487 0.218 0.000 1.176 147 N HN 0.390 nan 8.380 nan 0.000 0.511 148 K N 1.067 121.564 120.400 0.161 0.000 3.253 148 K HA 0.509 4.829 4.320 0.000 0.000 0.174 148 K C -0.750 175.838 176.600 -0.020 0.000 1.071 148 K CA -0.715 55.698 56.287 0.209 0.000 0.836 148 K CB 0.430 33.007 32.500 0.129 0.000 0.922 148 K HN 0.119 nan 8.250 nan 0.000 0.565 149 A N 1.204 123.754 122.820 -0.450 0.000 3.290 149 A HA 0.601 4.921 4.320 0.000 0.000 0.297 149 A C -0.573 176.478 177.584 -0.888 0.000 1.285 149 A CA -0.463 51.233 52.037 -0.568 0.000 1.060 149 A CB -0.855 17.851 19.000 -0.490 0.000 1.114 149 A HN 0.525 nan 8.150 nan 0.000 0.601 150 F N -0.727 119.219 119.950 -0.007 0.000 1.832 150 F HA 0.561 5.088 4.527 0.000 0.000 0.236 150 F C 1.132 176.869 175.800 -0.106 0.000 1.180 150 F CA 0.355 58.300 58.000 -0.091 0.000 1.297 150 F CB -0.113 38.758 39.000 -0.216 0.000 1.748 150 F HN 0.306 nan 8.300 nan 0.000 0.453 151 A N 0.000 122.907 122.820 0.145 0.000 2.254 151 A HA 0.000 4.320 4.320 0.000 0.000 0.244 151 A CA 0.000 52.066 52.037 0.049 0.000 0.836 151 A CB 0.000 19.007 19.000 0.011 0.000 0.831 151 A HN 0.000 nan 8.150 nan 0.000 0.486