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 3lei_1_A DATA FIRST_RESID 43 DATA SEQUENCE PVETENIARG KQASQSSTAY GGAATRAVDG NVDSDYGHHS VTHTNFEDNA DATA SEQUENCE WWQVDLGKTE NVGKVKLYNR GDGNVANRLS NFDVVLLNEA KQEVARQHFD DATA SEQUENCE SLNGKAELEV FFTAKDARYV KVELKTKNTP LSLAEVEVFR SAT 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 43 P HA 0.000 nan 4.420 nan 0.000 0.216 43 P C 0.000 177.353 177.300 0.089 0.000 1.155 43 P CA 0.000 63.131 63.100 0.052 0.000 0.800 43 P CB 0.000 31.716 31.700 0.027 0.000 0.726 44 V N -1.378 118.591 119.914 0.092 0.000 2.919 44 V HA 0.685 4.803 4.120 -0.003 0.000 0.316 44 V C 0.359 176.496 176.094 0.072 0.000 1.077 44 V CA -0.833 61.532 62.300 0.108 0.000 0.977 44 V CB 2.238 34.153 31.823 0.152 0.000 1.039 44 V HN 0.505 nan 8.190 nan 0.000 0.441 45 E N 0.918 121.190 120.200 0.121 0.000 2.409 45 E HA 0.185 4.533 4.350 -0.003 0.000 0.257 45 E C 1.037 177.719 176.600 0.138 0.000 1.150 45 E CA 0.626 57.098 56.400 0.121 0.000 0.942 45 E CB 1.051 30.838 29.700 0.145 0.000 0.979 45 E HN 1.008 nan 8.360 nan 0.000 0.447 46 T N -1.770 112.858 114.554 0.123 0.000 3.051 46 T HA -0.030 4.318 4.350 -0.003 0.000 0.255 46 T C 0.698 175.594 174.700 0.328 0.000 1.085 46 T CA -0.036 62.136 62.100 0.120 0.000 1.109 46 T CB 0.171 69.074 68.868 0.058 0.000 0.921 46 T HN 0.378 nan 8.240 nan 0.000 0.488 47 E N 2.671 123.038 120.200 0.279 0.000 2.351 47 E HA 0.028 4.377 4.350 -0.003 0.000 0.266 47 E C -0.450 176.262 176.600 0.185 0.000 1.031 47 E CA -0.359 56.167 56.400 0.209 0.000 0.911 47 E CB 0.190 29.955 29.700 0.109 0.000 0.986 47 E HN 0.296 nan 8.360 nan 0.000 0.446 48 N N 5.341 124.071 118.700 0.050 0.000 2.421 48 N HA -0.024 4.714 4.740 -0.003 0.000 0.260 48 N C 0.798 176.181 175.510 -0.212 0.000 1.173 48 N CA -0.020 52.825 53.050 -0.341 0.000 0.960 48 N CB 0.060 38.419 38.487 -0.213 0.000 1.273 48 N HN 0.598 nan 8.380 nan 0.000 0.497 49 I N 0.449 120.882 120.570 -0.228 0.000 3.291 49 I HA 0.135 4.303 4.170 -0.003 0.000 0.279 49 I C 1.400 177.455 176.117 -0.104 0.000 1.294 49 I CA 0.366 61.596 61.300 -0.117 0.000 1.428 49 I CB -0.047 37.905 38.000 -0.079 0.000 1.070 49 I HN 0.353 nan 8.210 nan 0.000 0.478 50 A N 1.508 124.252 122.820 -0.127 0.000 2.119 50 A HA 0.023 4.341 4.320 -0.003 0.000 0.216 50 A C 1.533 179.109 177.584 -0.013 0.000 1.152 50 A CA 0.110 52.121 52.037 -0.043 0.000 0.708 50 A CB -0.371 18.634 19.000 0.008 0.000 0.805 50 A HN 0.467 nan 8.150 nan 0.000 0.460 51 R N 0.220 120.696 120.500 -0.040 0.000 2.502 51 R HA 0.308 4.646 4.340 -0.003 0.000 0.292 51 R C 1.166 177.463 176.300 -0.005 0.000 0.998 51 R CA 0.988 57.078 56.100 -0.017 0.000 1.056 51 R CB -0.677 29.606 30.300 -0.027 0.000 0.939 51 R HN 0.899 nan 8.270 nan 0.000 0.411 52 G N 2.771 111.578 108.800 0.011 0.000 2.168 52 G HA2 -0.283 3.675 3.960 -0.003 0.000 0.263 52 G HA3 -0.283 3.675 3.960 -0.003 0.000 0.263 52 G C -0.156 174.747 174.900 0.005 0.000 0.977 52 G CA 0.530 45.635 45.100 0.009 0.000 0.659 52 G HN 0.545 nan 8.290 nan 0.000 0.533 53 K N 0.286 120.689 120.400 0.006 0.000 2.107 53 K HA 0.333 4.651 4.320 -0.003 0.000 0.251 53 K C 0.748 177.344 176.600 -0.008 0.000 1.012 53 K CA -0.620 55.659 56.287 -0.013 0.000 0.920 53 K CB 0.511 32.993 32.500 -0.029 0.000 1.033 53 K HN 0.476 nan 8.250 nan 0.000 0.478 54 Q N 0.624 120.407 119.800 -0.029 0.000 2.271 54 Q HA 0.254 4.593 4.340 -0.003 0.000 0.273 54 Q C -1.091 174.872 176.000 -0.062 0.000 1.051 54 Q CA -0.092 55.694 55.803 -0.028 0.000 0.901 54 Q CB 0.527 29.252 28.738 -0.022 0.000 1.174 54 Q HN 0.571 nan 8.270 nan 0.000 0.385 55 A N 3.425 126.207 122.820 -0.064 0.000 2.380 55 A HA 0.797 5.116 4.320 -0.003 0.000 0.315 55 A C -1.006 176.476 177.584 -0.171 0.000 1.101 55 A CA -0.289 51.630 52.037 -0.197 0.000 0.771 55 A CB 1.843 20.804 19.000 -0.065 0.000 1.287 55 A HN 0.839 nan 8.150 nan 0.000 0.436 56 S N 0.365 115.886 115.700 -0.298 0.000 2.638 56 S HA 0.816 5.284 4.470 -0.003 0.000 0.274 56 S C -0.973 173.478 174.600 -0.248 0.000 1.157 56 S CA -0.587 57.528 58.200 -0.143 0.000 0.826 56 S CB 1.591 64.806 63.200 0.026 0.000 1.139 56 S HN 1.300 nan 8.310 nan 0.000 0.474 57 Q N -0.341 119.263 119.800 -0.328 0.000 2.648 57 Q HA 0.552 4.891 4.340 -0.003 0.000 0.300 57 Q C 0.243 175.543 176.000 -1.167 0.000 0.954 57 Q CA -0.586 54.797 55.803 -0.700 0.000 0.757 57 Q CB 0.947 29.573 28.738 -0.186 0.000 1.482 57 Q HN 0.707 nan 8.270 nan 0.000 0.437 58 S N 0.138 114.876 115.700 -1.603 0.000 2.382 58 S HA -0.044 4.425 4.470 -0.003 0.000 0.228 58 S C 0.825 175.149 174.600 -0.461 0.000 1.027 58 S CA 1.070 58.536 58.200 -1.222 0.000 0.991 58 S CB -0.461 62.121 63.200 -1.030 0.000 0.823 58 S HN 0.919 nan 8.310 nan 0.000 0.469 59 S N -1.388 114.113 115.700 -0.332 0.000 2.636 59 S HA 0.608 5.076 4.470 -0.003 0.000 0.266 59 S C -1.302 173.250 174.600 -0.079 0.000 1.147 59 S CA -0.918 57.194 58.200 -0.147 0.000 0.815 59 S CB 1.473 64.623 63.200 -0.083 0.000 1.119 59 S HN 0.137 nan 8.310 nan 0.000 0.470 60 T N 0.921 115.458 114.554 -0.027 0.000 2.881 60 T HA 0.882 5.231 4.350 -0.003 0.000 0.290 60 T C -0.495 174.218 174.700 0.022 0.000 1.000 60 T CA -0.265 61.850 62.100 0.026 0.000 0.978 60 T CB 1.353 70.236 68.868 0.025 0.000 0.997 60 T HN 1.315 nan 8.240 nan 0.000 0.443 61 A N 1.504 124.363 122.820 0.065 0.000 2.527 61 A HA 0.734 5.052 4.320 -0.003 0.000 0.293 61 A C -0.731 176.846 177.584 -0.012 0.000 1.117 61 A CA -0.911 51.080 52.037 -0.076 0.000 0.723 61 A CB 0.444 19.355 19.000 -0.147 0.000 1.313 61 A HN 0.939 nan 8.150 nan 0.000 0.411 62 Y N -0.185 120.072 120.300 -0.071 0.000 3.875 62 Y HA -0.265 4.287 4.550 0.002 0.000 0.216 62 Y C 1.699 177.678 175.900 0.132 0.000 1.148 62 Y CA 1.619 59.705 58.100 -0.025 0.000 1.629 62 Y CB -1.433 36.898 38.460 -0.215 0.000 1.506 62 Y HN 2.330 nan 8.280 nan 0.000 0.629 63 G N -0.997 107.910 108.800 0.178 0.000 2.153 63 G HA2 -0.252 3.706 3.960 -0.003 0.000 0.252 63 G HA3 -0.252 3.706 3.960 -0.003 0.000 0.252 63 G C 0.747 175.755 174.900 0.180 0.000 0.994 63 G CA 0.276 45.462 45.100 0.143 0.000 0.698 63 G HN 1.373 nan 8.290 nan 0.000 0.521 64 G N 0.432 109.406 108.800 0.290 0.000 3.197 64 G HA2 0.622 4.580 3.960 -0.003 0.000 0.257 64 G HA3 0.622 4.580 3.960 -0.003 0.000 0.257 64 G C 0.827 175.846 174.900 0.198 0.000 0.835 64 G CA 0.928 46.221 45.100 0.322 0.000 2.001 64 G HN 1.689 nan 8.290 nan 0.000 0.625 65 A N 0.620 123.515 122.820 0.126 0.000 2.587 65 A HA 0.406 4.725 4.320 -0.003 0.000 0.235 65 A C 1.895 179.568 177.584 0.149 0.000 1.044 65 A CA 0.599 52.699 52.037 0.104 0.000 0.754 65 A CB 0.362 19.401 19.000 0.064 0.000 0.968 65 A HN 1.291 nan 8.150 nan 0.000 0.509 66 A N 2.294 125.219 122.820 0.175 0.000 2.024 66 A HA -0.084 4.234 4.320 -0.003 0.000 0.220 66 A C 2.142 179.957 177.584 0.385 0.000 1.164 66 A CA 2.298 54.533 52.037 0.330 0.000 0.643 66 A CB -1.171 17.937 19.000 0.179 0.000 0.806 66 A HN 1.504 nan 8.150 nan 0.000 0.451 67 T N -2.652 112.024 114.554 0.202 0.000 3.051 67 T HA -0.058 4.291 4.350 -0.003 0.000 0.269 67 T C 1.708 176.492 174.700 0.141 0.000 1.127 67 T CA 1.021 63.220 62.100 0.165 0.000 1.107 67 T CB -0.330 68.589 68.868 0.086 0.000 0.898 67 T HN 0.534 nan 8.240 nan 0.000 0.517 68 R N 0.907 121.479 120.500 0.120 0.000 2.189 68 R HA 0.223 4.562 4.340 -0.003 0.000 0.223 68 R C 2.600 178.913 176.300 0.021 0.000 1.092 68 R CA 0.978 57.109 56.100 0.052 0.000 0.989 68 R CB -0.387 29.928 30.300 0.025 0.000 0.876 68 R HN 0.524 nan 8.270 nan 0.000 0.457 69 A N 0.488 123.339 122.820 0.051 0.000 2.206 69 A HA -0.005 4.314 4.320 -0.003 0.000 0.211 69 A C 1.441 179.041 177.584 0.026 0.000 1.158 69 A CA 0.857 52.848 52.037 -0.077 0.000 0.761 69 A CB 0.258 18.969 19.000 -0.482 0.000 0.801 69 A HN 0.204 nan 8.150 nan 0.000 0.473 70 V N -2.805 117.180 119.914 0.119 0.000 3.017 70 V HA 0.223 4.342 4.120 -0.003 0.000 0.354 70 V C 0.166 176.287 176.094 0.046 0.000 1.389 70 V CA 0.302 62.665 62.300 0.106 0.000 1.163 70 V CB 0.037 31.972 31.823 0.187 0.000 1.178 70 V HN 0.385 nan 8.190 nan 0.000 0.547 71 D N 0.615 121.025 120.400 0.015 0.000 2.349 71 D HA 0.240 4.878 4.640 -0.003 0.000 0.214 71 D C 1.562 177.850 176.300 -0.021 0.000 1.063 71 D CA 0.488 54.489 54.000 0.002 0.000 0.847 71 D CB 0.383 41.185 40.800 0.003 0.000 0.933 71 D HN 1.012 nan 8.370 nan 0.000 0.513 72 G N 0.639 109.416 108.800 -0.038 0.000 2.147 72 G HA2 -0.291 3.667 3.960 -0.003 0.000 0.244 72 G HA3 -0.291 3.667 3.960 -0.003 0.000 0.244 72 G C -0.176 174.679 174.900 -0.076 0.000 1.005 72 G CA 0.071 45.140 45.100 -0.052 0.000 0.713 72 G HN 0.606 nan 8.290 nan 0.000 0.515 73 N N -0.429 118.211 118.700 -0.099 0.000 2.519 73 N HA 0.423 5.161 4.740 -0.003 0.000 0.286 73 N C 0.949 176.353 175.510 -0.177 0.000 1.079 73 N CA 0.017 53.001 53.050 -0.111 0.000 0.878 73 N CB 1.744 40.191 38.487 -0.067 0.000 1.375 73 N HN 0.610 nan 8.380 nan 0.000 0.514 74 V N -0.355 119.403 119.914 -0.259 0.000 3.623 74 V HA 0.218 4.337 4.120 -0.003 0.000 0.271 74 V C 0.636 176.621 176.094 -0.181 0.000 1.248 74 V CA -0.164 61.904 62.300 -0.386 0.000 1.156 74 V CB -0.685 30.692 31.823 -0.743 0.000 0.870 74 V HN 0.528 nan 8.190 nan 0.000 0.453 75 D N 2.495 122.836 120.400 -0.098 0.000 2.570 75 D HA -0.058 4.580 4.640 -0.003 0.000 0.243 75 D C 1.351 177.630 176.300 -0.035 0.000 1.171 75 D CA 1.231 55.216 54.000 -0.024 0.000 0.879 75 D CB 1.292 42.114 40.800 0.037 0.000 1.143 75 D HN 0.669 nan 8.370 nan 0.000 0.511 76 S N 2.196 117.879 115.700 -0.028 0.000 2.605 76 S HA -0.023 4.445 4.470 -0.003 0.000 0.217 76 S C 0.418 174.981 174.600 -0.061 0.000 0.958 76 S CA -0.644 57.537 58.200 -0.033 0.000 0.919 76 S CB 0.312 63.508 63.200 -0.007 0.000 0.780 76 S HN 0.418 nan 8.310 nan 0.000 0.507 77 D N 0.936 121.258 120.400 -0.131 0.000 2.316 77 D HA 0.136 4.774 4.640 -0.003 0.000 0.245 77 D C 0.569 176.739 176.300 -0.217 0.000 1.171 77 D CA -0.658 53.189 54.000 -0.254 0.000 0.856 77 D CB 0.520 40.954 40.800 -0.611 0.000 1.090 77 D HN 0.232 nan 8.370 nan 0.000 0.476 78 Y N 3.214 123.405 120.300 -0.182 0.000 2.193 78 Y HA -0.176 4.370 4.550 -0.007 0.000 0.285 78 Y C 2.200 178.015 175.900 -0.142 0.000 1.166 78 Y CA 2.237 60.271 58.100 -0.109 0.000 1.181 78 Y CB 0.080 38.500 38.460 -0.067 0.000 0.976 78 Y HN 0.574 nan 8.280 nan 0.000 0.520 79 G N -2.238 106.459 108.800 -0.173 0.000 2.559 79 G HA2 -0.198 3.760 3.960 -0.003 0.000 0.216 79 G HA3 -0.198 3.760 3.960 -0.003 0.000 0.216 79 G C 0.932 175.594 174.900 -0.397 0.000 1.126 79 G CA 0.742 45.704 45.100 -0.231 0.000 0.778 79 G HN 0.637 nan 8.290 nan 0.000 0.543 80 H N -1.030 117.793 119.070 -0.412 0.000 2.551 80 H HA 0.110 4.666 4.556 -0.001 0.000 0.271 80 H C 0.543 175.687 175.328 -0.307 0.000 0.984 80 H CA -0.304 55.520 56.048 -0.372 0.000 1.164 80 H CB 0.395 30.049 29.762 -0.180 0.000 1.437 80 H HN 0.342 nan 8.280 nan 0.000 0.550 81 H N -0.795 118.199 119.070 -0.128 0.000 3.022 81 H HA -0.144 4.412 4.556 0.001 0.000 0.258 81 H C 0.786 176.017 175.328 -0.161 0.000 1.212 81 H CA 0.864 56.796 56.048 -0.193 0.000 1.126 81 H CB -1.847 27.859 29.762 -0.093 0.000 1.267 81 H HN 0.310 nan 8.280 nan 0.000 0.345 82 S N -0.254 115.401 115.700 -0.076 0.000 2.754 82 S HA 0.428 4.896 4.470 -0.003 0.000 0.247 82 S C 0.133 174.682 174.600 -0.084 0.000 1.031 82 S CA 0.008 58.174 58.200 -0.057 0.000 1.014 82 S CB 0.367 63.544 63.200 -0.039 0.000 0.918 82 S HN 0.167 nan 8.310 nan 0.000 0.519 83 V N 2.461 122.296 119.914 -0.132 0.000 2.604 83 V HA 0.508 4.627 4.120 -0.003 0.000 0.305 83 V C 0.584 176.701 176.094 0.039 0.000 1.043 83 V CA -0.846 61.422 62.300 -0.054 0.000 0.888 83 V CB 1.673 33.514 31.823 0.031 0.000 0.995 83 V HN 0.508 nan 8.190 nan 0.000 0.429 84 T N 0.330 114.925 114.554 0.068 0.000 2.788 84 T HA 0.500 4.849 4.350 -0.003 0.000 0.280 84 T C -0.464 174.402 174.700 0.277 0.000 0.984 84 T CA -0.281 61.908 62.100 0.148 0.000 0.972 84 T CB 1.147 70.046 68.868 0.052 0.000 1.039 84 T HN 0.782 nan 8.240 nan 0.000 0.530 85 H N 0.333 119.510 119.070 0.178 0.000 3.154 85 H HA 0.309 4.863 4.556 -0.003 0.000 0.330 85 H C -0.398 174.975 175.328 0.075 0.000 1.033 85 H CA -0.264 55.860 56.048 0.126 0.000 1.393 85 H CB 1.622 31.514 29.762 0.217 0.000 1.951 85 H HN 1.118 nan 8.280 nan 0.000 0.466 86 T N 1.672 116.310 114.554 0.140 0.000 2.849 86 T HA 0.336 4.684 4.350 -0.003 0.000 0.276 86 T C 0.632 175.448 174.700 0.194 0.000 0.971 86 T CA -0.906 61.251 62.100 0.096 0.000 0.949 86 T CB 0.889 69.728 68.868 -0.048 0.000 1.093 86 T HN 0.423 nan 8.240 nan 0.000 0.545 87 N N -0.023 118.737 118.700 0.101 0.000 2.344 87 N HA 0.119 4.857 4.740 -0.003 0.000 0.236 87 N C -0.567 175.048 175.510 0.176 0.000 1.279 87 N CA -0.170 52.975 53.050 0.158 0.000 0.882 87 N CB -0.373 38.167 38.487 0.089 0.000 1.110 87 N HN 0.579 nan 8.380 nan 0.000 0.436 88 F N 1.066 121.070 119.950 0.091 0.000 2.506 88 F HA 0.025 4.550 4.527 -0.003 0.000 0.369 88 F C 1.363 177.188 175.800 0.042 0.000 1.114 88 F CA 0.256 58.299 58.000 0.071 0.000 1.121 88 F CB -0.091 38.952 39.000 0.072 0.000 1.104 88 F HN 0.434 nan 8.300 nan 0.000 0.564 89 E N 1.147 121.435 120.200 0.147 0.000 2.460 89 E HA 0.379 4.727 4.350 -0.003 0.000 0.277 89 E C -1.767 174.886 176.600 0.089 0.000 1.010 89 E CA -1.230 55.234 56.400 0.108 0.000 0.838 89 E CB 1.258 31.000 29.700 0.071 0.000 1.448 89 E HN 0.116 nan 8.360 nan 0.000 0.462 90 D N 1.026 121.479 120.400 0.088 0.000 2.256 90 D HA 0.205 4.844 4.640 -0.003 0.000 0.250 90 D C -0.359 176.006 176.300 0.109 0.000 1.093 90 D CA -0.037 54.018 54.000 0.091 0.000 0.882 90 D CB 0.416 41.267 40.800 0.085 0.000 1.185 90 D HN 0.491 nan 8.370 nan 0.000 0.437 91 N N 0.119 118.891 118.700 0.121 0.000 2.725 91 N HA -0.189 4.550 4.740 -0.003 0.000 0.251 91 N C -0.374 175.264 175.510 0.214 0.000 1.031 91 N CA 0.709 53.860 53.050 0.169 0.000 0.720 91 N CB -1.321 37.270 38.487 0.173 0.000 0.930 91 N HN 0.553 nan 8.380 nan 0.000 0.543 92 A N 0.298 123.194 122.820 0.127 0.000 2.520 92 A HA 0.330 4.648 4.320 -0.003 0.000 0.235 92 A C 0.736 178.434 177.584 0.190 0.000 1.065 92 A CA 0.339 52.409 52.037 0.055 0.000 0.764 92 A CB 0.325 19.312 19.000 -0.022 0.000 1.002 92 A HN 0.550 nan 8.150 nan 0.000 0.502 93 W N 0.003 121.362 121.300 0.098 0.000 3.062 93 W HA 0.658 5.316 4.660 -0.003 0.000 0.336 93 W C -1.821 174.825 176.519 0.211 0.000 1.224 93 W CA -1.460 55.968 57.345 0.139 0.000 1.159 93 W CB 0.854 30.376 29.460 0.103 0.000 1.454 93 W HN 0.827 nan 8.180 nan 0.000 0.569 94 W N 2.688 124.235 121.300 0.412 0.000 3.127 94 W HA 0.519 5.181 4.660 0.004 0.000 0.330 94 W C -1.732 175.033 176.519 0.410 0.000 1.187 94 W CA -0.675 56.838 57.345 0.280 0.000 1.198 94 W CB 2.208 31.724 29.460 0.094 0.000 1.408 94 W HN 0.587 nan 8.180 nan 0.000 0.529 95 Q N 4.408 123.822 119.800 -0.643 0.000 2.315 95 Q HA 0.596 4.934 4.340 -0.003 0.000 0.273 95 Q C -2.287 173.034 176.000 -1.131 0.000 1.053 95 Q CA -0.817 54.645 55.803 -0.570 0.000 0.817 95 Q CB 2.724 31.424 28.738 -0.063 0.000 1.326 95 Q HN 0.513 nan 8.270 nan 0.000 0.423 96 V N 2.886 122.354 119.914 -0.743 0.000 2.513 96 V HA 0.434 4.552 4.120 -0.003 0.000 0.299 96 V C -1.360 174.664 176.094 -0.118 0.000 1.035 96 V CA -0.427 61.648 62.300 -0.374 0.000 0.889 96 V CB 1.883 33.638 31.823 -0.113 0.000 0.988 96 V HN 0.900 nan 8.190 nan 0.000 0.440 97 D N 4.870 125.200 120.400 -0.117 0.000 2.359 97 D HA 0.278 4.917 4.640 -0.003 0.000 0.230 97 D C 0.886 177.031 176.300 -0.258 0.000 1.118 97 D CA -0.112 53.724 54.000 -0.273 0.000 0.844 97 D CB 1.423 42.127 40.800 -0.161 0.000 1.059 97 D HN 0.540 nan 8.370 nan 0.000 0.493 98 L N 3.209 124.248 121.223 -0.307 0.000 2.551 98 L HA 0.125 4.463 4.340 -0.003 0.000 0.228 98 L C 1.968 178.728 176.870 -0.182 0.000 1.153 98 L CA 0.661 55.384 54.840 -0.196 0.000 0.851 98 L CB -0.299 41.659 42.059 -0.168 0.000 0.959 98 L HN 0.781 nan 8.230 nan 0.000 0.451 99 G N 0.624 109.278 108.800 -0.244 0.000 2.234 99 G HA2 -0.302 3.656 3.960 -0.003 0.000 0.260 99 G HA3 -0.302 3.656 3.960 -0.003 0.000 0.260 99 G C 0.304 175.117 174.900 -0.145 0.000 0.987 99 G CA 0.694 45.691 45.100 -0.171 0.000 0.625 99 G HN 0.508 nan 8.290 nan 0.000 0.532 100 K N -1.268 119.039 120.400 -0.155 0.000 2.617 100 K HA 0.574 4.892 4.320 -0.003 0.000 0.293 100 K C -1.026 175.505 176.600 -0.116 0.000 1.034 100 K CA -0.526 55.693 56.287 -0.114 0.000 0.884 100 K CB 0.412 32.870 32.500 -0.071 0.000 1.541 100 K HN 0.053 nan 8.250 nan 0.000 0.409 101 T N 2.015 116.521 114.554 -0.079 0.000 2.779 101 T HA 0.184 4.532 4.350 -0.003 0.000 0.296 101 T C -0.733 173.939 174.700 -0.047 0.000 0.938 101 T CA -0.196 61.866 62.100 -0.063 0.000 1.119 101 T CB 0.349 69.195 68.868 -0.037 0.000 0.891 101 T HN 0.313 nan 8.240 nan 0.000 0.526 102 E N 2.589 122.760 120.200 -0.048 0.000 2.256 102 E HA 0.218 4.566 4.350 -0.003 0.000 0.267 102 E C -0.356 176.237 176.600 -0.011 0.000 0.892 102 E CA -0.813 55.570 56.400 -0.028 0.000 0.775 102 E CB 1.704 31.383 29.700 -0.035 0.000 1.207 102 E HN 0.446 nan 8.360 nan 0.000 0.420 103 N N 1.907 120.614 118.700 0.011 0.000 2.415 103 N HA 0.106 4.844 4.740 -0.003 0.000 0.250 103 N C -1.013 174.530 175.510 0.054 0.000 1.127 103 N CA 0.009 53.078 53.050 0.032 0.000 0.945 103 N CB 0.585 39.098 38.487 0.043 0.000 1.196 103 N HN 0.107 nan 8.380 nan 0.000 0.499 104 V N 2.702 122.646 119.914 0.050 0.000 2.407 104 V HA 0.345 4.463 4.120 -0.003 0.000 0.278 104 V C 1.326 177.522 176.094 0.170 0.000 1.037 104 V CA -0.302 62.046 62.300 0.079 0.000 0.900 104 V CB 1.518 33.336 31.823 -0.007 0.000 0.983 104 V HN 0.781 nan 8.190 nan 0.000 0.459 105 G N 4.113 113.046 108.800 0.221 0.000 2.743 105 G HA2 0.175 4.134 3.960 -0.003 0.000 0.206 105 G HA3 0.175 4.134 3.960 -0.003 0.000 0.206 105 G C 0.387 175.490 174.900 0.339 0.000 1.115 105 G CA 0.037 45.311 45.100 0.290 0.000 0.782 105 G HN 0.518 nan 8.290 nan 0.000 0.524 106 K N 0.272 120.848 120.400 0.293 0.000 2.550 106 K HA 0.531 4.849 4.320 -0.003 0.000 0.252 106 K C -1.997 174.746 176.600 0.237 0.000 0.943 106 K CA -0.451 55.930 56.287 0.157 0.000 0.806 106 K CB 2.792 35.297 32.500 0.009 0.000 1.289 106 K HN -0.110 nan 8.250 nan 0.000 0.435 107 V N 3.684 123.699 119.914 0.169 0.000 2.487 107 V HA 0.442 4.560 4.120 -0.003 0.000 0.298 107 V C -0.699 175.418 176.094 0.038 0.000 1.028 107 V CA -0.813 61.584 62.300 0.162 0.000 0.860 107 V CB 1.682 33.674 31.823 0.281 0.000 0.991 107 V HN 0.690 nan 8.190 nan 0.000 0.427 108 K N 4.905 125.339 120.400 0.056 0.000 2.413 108 K HA 0.685 5.003 4.320 -0.003 0.000 0.257 108 K C -1.399 175.134 176.600 -0.112 0.000 0.946 108 K CA -0.591 55.656 56.287 -0.066 0.000 0.823 108 K CB 1.323 33.840 32.500 0.028 0.000 1.109 108 K HN 0.619 nan 8.250 nan 0.000 0.427 109 L N 4.638 125.717 121.223 -0.240 0.000 2.309 109 L HA 0.429 4.768 4.340 -0.003 0.000 0.282 109 L C -0.908 175.739 176.870 -0.372 0.000 1.036 109 L CA -1.053 53.655 54.840 -0.220 0.000 0.806 109 L CB 0.885 42.812 42.059 -0.220 0.000 1.220 109 L HN 0.595 nan 8.230 nan 0.000 0.429 110 Y N 1.457 121.664 120.300 -0.155 0.000 2.334 110 Y HA 0.273 4.818 4.550 -0.009 0.000 0.336 110 Y C 0.429 176.234 175.900 -0.158 0.000 0.960 110 Y CA -0.634 57.389 58.100 -0.128 0.000 1.164 110 Y CB 1.342 39.742 38.460 -0.100 0.000 1.155 110 Y HN 0.536 nan 8.280 nan 0.000 0.478 111 N N 2.548 121.225 118.700 -0.038 0.000 2.467 111 N HA 0.116 4.854 4.740 -0.003 0.000 0.262 111 N C -0.170 175.310 175.510 -0.050 0.000 1.234 111 N CA -0.445 52.552 53.050 -0.089 0.000 0.952 111 N CB 0.673 39.099 38.487 -0.101 0.000 1.158 111 N HN 0.669 nan 8.380 nan 0.000 0.463 112 R N 0.318 120.772 120.500 -0.075 0.000 2.640 112 R HA 0.140 4.479 4.340 -0.003 0.000 0.270 112 R C 0.803 177.079 176.300 -0.040 0.000 1.024 112 R CA 0.601 56.675 56.100 -0.044 0.000 1.085 112 R CB 0.061 30.329 30.300 -0.053 0.000 0.963 112 R HN 0.742 nan 8.270 nan 0.000 0.426 113 G N 3.105 111.887 108.800 -0.030 0.000 2.944 113 G HA2 -0.038 3.920 3.960 -0.003 0.000 0.223 113 G HA3 -0.038 3.920 3.960 -0.003 0.000 0.223 113 G C -0.308 174.568 174.900 -0.040 0.000 1.071 113 G CA -0.117 44.963 45.100 -0.033 0.000 0.806 113 G HN 0.801 nan 8.290 nan 0.000 0.538 114 D N -0.514 119.860 120.400 -0.044 0.000 2.387 114 D HA 0.402 5.041 4.640 -0.003 0.000 0.255 114 D C 1.074 177.348 176.300 -0.044 0.000 1.081 114 D CA -0.032 53.938 54.000 -0.050 0.000 0.994 114 D CB 1.218 41.979 40.800 -0.066 0.000 1.127 114 D HN 0.443 nan 8.370 nan 0.000 0.513 115 G N 1.202 109.976 108.800 -0.042 0.000 2.155 115 G HA2 -0.407 3.552 3.960 -0.003 0.000 0.257 115 G HA3 -0.407 3.552 3.960 -0.003 0.000 0.257 115 G C 0.322 175.202 174.900 -0.034 0.000 0.983 115 G CA 0.795 45.870 45.100 -0.041 0.000 0.676 115 G HN 1.314 nan 8.290 nan 0.000 0.528 116 N N -2.714 115.968 118.700 -0.030 0.000 2.718 116 N HA -0.084 4.655 4.740 -0.003 0.000 0.268 116 N C 0.622 176.117 175.510 -0.026 0.000 0.965 116 N CA 1.694 54.729 53.050 -0.025 0.000 0.817 116 N CB -1.436 37.041 38.487 -0.016 0.000 0.914 116 N HN 1.530 nan 8.380 nan 0.000 0.558 117 V N -4.757 115.133 119.914 -0.040 0.000 3.070 117 V HA 0.682 4.801 4.120 -0.003 0.000 0.345 117 V C 1.774 177.826 176.094 -0.070 0.000 1.403 117 V CA -0.008 62.262 62.300 -0.050 0.000 1.155 117 V CB 0.048 31.831 31.823 -0.067 0.000 1.140 117 V HN 0.514 nan 8.190 nan 0.000 0.505 118 A N 1.592 124.378 122.820 -0.056 0.000 1.978 118 A HA -0.174 4.145 4.320 -0.003 0.000 0.220 118 A C 1.868 179.417 177.584 -0.057 0.000 1.170 118 A CA 2.251 54.251 52.037 -0.061 0.000 0.636 118 A CB -0.658 18.317 19.000 -0.042 0.000 0.810 118 A HN 0.612 nan 8.150 nan 0.000 0.448 119 N N -0.301 118.378 118.700 -0.035 0.000 2.571 119 N HA -0.046 4.692 4.740 -0.003 0.000 0.189 119 N C 1.408 176.907 175.510 -0.019 0.000 1.154 119 N CA 0.491 53.534 53.050 -0.012 0.000 0.907 119 N CB -0.286 38.204 38.487 0.005 0.000 0.977 119 N HN 0.562 nan 8.380 nan 0.000 0.449 120 R N 0.090 120.552 120.500 -0.063 0.000 2.148 120 R HA -0.004 4.334 4.340 -0.003 0.000 0.227 120 R C 0.397 176.640 176.300 -0.095 0.000 1.103 120 R CA 0.338 56.383 56.100 -0.091 0.000 0.983 120 R CB -0.090 30.106 30.300 -0.173 0.000 0.874 120 R HN 0.025 nan 8.270 nan 0.000 0.451 121 L N 1.773 122.923 121.223 -0.122 0.000 2.399 121 L HA 0.125 4.464 4.340 -0.003 0.000 0.257 121 L C -0.613 176.286 176.870 0.049 0.000 1.236 121 L CA 0.156 54.874 54.840 -0.203 0.000 1.144 121 L CB -0.012 41.832 42.059 -0.358 0.000 1.379 121 L HN 0.017 nan 8.230 nan 0.000 0.414 122 S N 1.195 117.026 115.700 0.219 0.000 2.579 122 S HA 0.505 4.974 4.470 -0.003 0.000 0.272 122 S C -0.150 174.665 174.600 0.359 0.000 1.141 122 S CA -0.909 57.490 58.200 0.331 0.000 0.843 122 S CB 1.368 64.659 63.200 0.153 0.000 1.122 122 S HN 0.408 nan 8.310 nan 0.000 0.468 123 N N 0.307 119.135 118.700 0.213 0.000 2.681 123 N HA -0.158 4.580 4.740 -0.003 0.000 0.259 123 N C -0.799 174.874 175.510 0.272 0.000 1.066 123 N CA 1.181 54.345 53.050 0.189 0.000 0.717 123 N CB -1.849 36.760 38.487 0.203 0.000 0.885 123 N HN 0.914 nan 8.380 nan 0.000 0.547 124 F N -1.229 118.747 119.950 0.044 0.000 2.613 124 F HA 0.738 5.263 4.527 -0.005 0.000 0.314 124 F C -0.352 175.540 175.800 0.153 0.000 1.075 124 F CA -1.344 56.729 58.000 0.121 0.000 0.945 124 F CB 1.167 40.230 39.000 0.104 0.000 1.310 124 F HN -0.165 nan 8.300 nan 0.000 0.467 125 D N 1.465 122.079 120.400 0.355 0.000 2.181 125 D HA 0.526 5.165 4.640 -0.003 0.000 0.248 125 D C -0.822 175.757 176.300 0.465 0.000 1.020 125 D CA -0.282 53.894 54.000 0.294 0.000 0.891 125 D CB 2.546 43.488 40.800 0.236 0.000 1.187 125 D HN 0.444 nan 8.370 nan 0.000 0.443 126 V N 1.978 122.169 119.914 0.462 0.000 2.384 126 V HA 0.389 4.508 4.120 -0.003 0.000 0.287 126 V C 0.081 176.443 176.094 0.446 0.000 1.020 126 V CA -0.696 61.906 62.300 0.504 0.000 0.850 126 V CB 1.589 33.774 31.823 0.604 0.000 0.987 126 V HN 0.257 nan 8.190 nan 0.000 0.436 127 V N 5.880 125.972 119.914 0.296 0.000 2.680 127 V HA 0.564 4.682 4.120 -0.003 0.000 0.309 127 V C -0.675 175.432 176.094 0.021 0.000 1.052 127 V CA -0.773 61.623 62.300 0.161 0.000 0.908 127 V CB 2.026 33.913 31.823 0.107 0.000 1.001 127 V HN 0.546 nan 8.190 nan 0.000 0.431 128 L N 4.979 126.145 121.223 -0.094 0.000 2.322 128 L HA 0.673 5.012 4.340 -0.003 0.000 0.281 128 L C -0.447 176.385 176.870 -0.064 0.000 1.014 128 L CA 0.014 54.745 54.840 -0.181 0.000 0.815 128 L CB 1.469 43.270 42.059 -0.431 0.000 1.247 128 L HN 0.509 nan 8.230 nan 0.000 0.421 129 L N 2.859 124.080 121.223 -0.003 0.000 2.341 129 L HA 0.595 4.934 4.340 -0.003 0.000 0.267 129 L C 0.256 177.176 176.870 0.083 0.000 1.009 129 L CA -0.859 53.998 54.840 0.029 0.000 0.819 129 L CB 1.839 43.900 42.059 0.003 0.000 1.323 129 L HN 0.707 nan 8.230 nan 0.000 0.425 130 N N -0.362 118.375 118.700 0.061 0.000 2.366 130 N HA 0.038 4.777 4.740 -0.003 0.000 0.277 130 N C 0.477 176.077 175.510 0.151 0.000 1.275 130 N CA -0.646 52.446 53.050 0.069 0.000 0.964 130 N CB 1.094 39.599 38.487 0.029 0.000 1.167 130 N HN 0.723 nan 8.380 nan 0.000 0.568 131 E N -0.350 119.911 120.200 0.103 0.000 2.160 131 E HA -0.159 4.190 4.350 -0.003 0.000 0.195 131 E C 1.617 178.300 176.600 0.139 0.000 0.991 131 E CA 1.413 57.895 56.400 0.137 0.000 0.810 131 E CB -0.309 29.420 29.700 0.048 0.000 0.742 131 E HN 0.685 nan 8.360 nan 0.000 0.466 132 A N 0.256 123.113 122.820 0.062 0.000 2.259 132 A HA 0.015 4.333 4.320 -0.003 0.000 0.208 132 A C 0.346 177.909 177.584 -0.036 0.000 1.201 132 A CA 0.559 52.605 52.037 0.013 0.000 0.824 132 A CB -0.271 18.728 19.000 -0.001 0.000 0.838 132 A HN 0.261 nan 8.150 nan 0.000 0.485 133 K N -0.975 119.398 120.400 -0.045 0.000 3.160 133 K HA -0.189 4.129 4.320 -0.003 0.000 0.280 133 K C -0.552 175.974 176.600 -0.123 0.000 1.154 133 K CA 0.990 57.170 56.287 -0.179 0.000 0.822 133 K CB -1.666 30.634 32.500 -0.333 0.000 1.239 133 K HN 0.795 nan 8.250 nan 0.000 0.489 134 Q N 1.064 120.829 119.800 -0.058 0.000 2.235 134 Q HA 0.201 4.539 4.340 -0.003 0.000 0.250 134 Q C 0.012 175.992 176.000 -0.034 0.000 0.909 134 Q CA -0.468 55.306 55.803 -0.047 0.000 0.910 134 Q CB 1.405 30.127 28.738 -0.027 0.000 1.223 134 Q HN 0.141 nan 8.270 nan 0.000 0.432 135 E N 1.520 121.700 120.200 -0.033 0.000 2.417 135 E HA -0.013 4.335 4.350 -0.003 0.000 0.261 135 E C 0.341 176.940 176.600 -0.002 0.000 1.000 135 E CA -0.120 56.270 56.400 -0.017 0.000 0.919 135 E CB 0.694 30.389 29.700 -0.008 0.000 0.955 135 E HN 0.571 nan 8.360 nan 0.000 0.455 136 V N 1.365 121.278 119.914 -0.001 0.000 3.661 136 V HA 0.592 4.710 4.120 -0.003 0.000 0.271 136 V C 0.272 176.388 176.094 0.037 0.000 1.315 136 V CA 0.521 62.828 62.300 0.010 0.000 1.072 136 V CB 0.096 31.919 31.823 -0.001 0.000 0.830 136 V HN 0.593 nan 8.190 nan 0.000 0.443 137 A N 0.291 123.139 122.820 0.047 0.000 2.608 137 A HA 0.878 5.197 4.320 -0.003 0.000 0.292 137 A C -0.781 176.926 177.584 0.205 0.000 1.066 137 A CA -0.703 51.427 52.037 0.155 0.000 0.676 137 A CB 1.771 20.916 19.000 0.242 0.000 1.277 137 A HN 0.459 nan 8.150 nan 0.000 0.413 138 R N 0.718 121.387 120.500 0.282 0.000 2.561 138 R HA 0.553 4.892 4.340 -0.003 0.000 0.266 138 R C -1.841 174.573 176.300 0.189 0.000 1.091 138 R CA -0.231 56.017 56.100 0.247 0.000 0.927 138 R CB 1.602 31.980 30.300 0.130 0.000 1.240 138 R HN 0.852 nan 8.270 nan 0.000 0.449 139 Q N 1.999 121.895 119.800 0.160 0.000 2.372 139 Q HA 0.251 4.590 4.340 -0.003 0.000 0.273 139 Q C -1.595 174.240 176.000 -0.276 0.000 1.078 139 Q CA -1.049 54.686 55.803 -0.113 0.000 0.806 139 Q CB 2.799 31.420 28.738 -0.195 0.000 1.332 139 Q HN 0.596 nan 8.270 nan 0.000 0.435 140 H N 1.309 120.009 119.070 -0.617 0.000 2.472 140 H HA 0.617 5.172 4.556 -0.001 0.000 0.338 140 H C -1.678 172.994 175.328 -1.094 0.000 1.133 140 H CA -0.352 55.343 56.048 -0.588 0.000 1.216 140 H CB 0.653 30.222 29.762 -0.323 0.000 1.497 140 H HN 0.394 nan 8.280 nan 0.000 0.500 141 F N 2.841 121.967 119.950 -1.374 0.000 2.547 141 F HA 0.195 4.723 4.527 0.000 0.000 0.316 141 F C 0.730 175.898 175.800 -1.053 0.000 1.121 141 F CA -0.825 56.531 58.000 -1.073 0.000 0.911 141 F CB 2.015 40.378 39.000 -1.062 0.000 1.179 141 F HN 0.590 nan 8.300 nan 0.000 0.443 142 D N 0.395 120.589 120.400 -0.344 0.000 2.117 142 D HA -0.037 4.602 4.640 -0.003 0.000 0.198 142 D C 0.606 176.907 176.300 0.000 0.000 0.982 142 D CA 1.335 55.280 54.000 -0.091 0.000 0.828 142 D CB 0.415 41.230 40.800 0.026 0.000 0.967 142 D HN 0.326 nan 8.370 nan 0.000 0.464 143 S N -1.794 113.928 115.700 0.037 0.000 2.587 143 S HA 0.308 4.776 4.470 -0.003 0.000 0.269 143 S C -0.535 174.127 174.600 0.104 0.000 1.154 143 S CA -0.625 57.636 58.200 0.102 0.000 0.824 143 S CB 0.722 63.960 63.200 0.063 0.000 1.118 143 S HN -0.101 nan 8.310 nan 0.000 0.462 144 L N 2.750 124.029 121.223 0.094 0.000 2.585 144 L HA 0.483 4.821 4.340 -0.003 0.000 0.226 144 L C 0.698 177.573 176.870 0.010 0.000 1.113 144 L CA 0.610 55.468 54.840 0.031 0.000 0.876 144 L CB -0.561 41.499 42.059 0.001 0.000 1.072 144 L HN 0.782 nan 8.230 nan 0.000 0.468 145 N N 0.291 119.004 118.700 0.022 0.000 2.747 145 N HA -0.221 4.518 4.740 -0.003 0.000 0.249 145 N C 1.171 176.684 175.510 0.005 0.000 1.107 145 N CA 0.977 54.036 53.050 0.015 0.000 0.707 145 N CB -1.301 37.195 38.487 0.014 0.000 1.054 145 N HN 0.511 nan 8.380 nan 0.000 0.555 146 G N -1.076 107.725 108.800 0.001 0.000 2.241 146 G HA2 -0.354 3.605 3.960 -0.003 0.000 0.244 146 G HA3 -0.354 3.605 3.960 -0.003 0.000 0.244 146 G C 0.104 174.996 174.900 -0.014 0.000 0.998 146 G CA 0.696 45.792 45.100 -0.006 0.000 0.621 146 G HN 0.470 nan 8.290 nan 0.000 0.519 147 K N 0.718 121.107 120.400 -0.019 0.000 2.436 147 K HA 0.478 4.797 4.320 -0.003 0.000 0.275 147 K C 1.559 178.133 176.600 -0.043 0.000 0.999 147 K CA 0.225 56.493 56.287 -0.031 0.000 0.980 147 K CB 1.018 33.494 32.500 -0.040 0.000 0.919 147 K HN 0.418 nan 8.250 nan 0.000 0.484 148 A N 2.712 125.509 122.820 -0.039 0.000 2.067 148 A HA -0.103 4.215 4.320 -0.003 0.000 0.217 148 A C 0.526 178.061 177.584 -0.082 0.000 1.156 148 A CA 0.979 52.997 52.037 -0.032 0.000 0.683 148 A CB -0.207 18.799 19.000 0.010 0.000 0.808 148 A HN 0.831 nan 8.150 nan 0.000 0.455 149 E N -1.465 118.646 120.200 -0.148 0.000 2.393 149 E HA 0.646 4.994 4.350 -0.003 0.000 0.273 149 E C -1.703 174.746 176.600 -0.252 0.000 0.918 149 E CA -1.037 55.181 56.400 -0.303 0.000 0.773 149 E CB 1.346 30.745 29.700 -0.500 0.000 1.275 149 E HN 0.083 nan 8.360 nan 0.000 0.451 150 L N 0.589 121.626 121.223 -0.309 0.000 2.409 150 L HA 0.390 4.728 4.340 -0.003 0.000 0.272 150 L C -1.227 175.462 176.870 -0.301 0.000 0.980 150 L CA -0.283 54.391 54.840 -0.277 0.000 0.826 150 L CB 1.909 43.786 42.059 -0.302 0.000 1.268 150 L HN 0.604 nan 8.230 nan 0.000 0.407 151 E N 4.309 124.355 120.200 -0.255 0.000 2.167 151 E HA 0.477 4.825 4.350 -0.003 0.000 0.284 151 E C -1.150 175.239 176.600 -0.352 0.000 1.016 151 E CA -0.617 55.590 56.400 -0.322 0.000 0.817 151 E CB 1.931 31.463 29.700 -0.280 0.000 1.080 151 E HN 0.421 nan 8.360 nan 0.000 0.397 152 V N 4.630 124.311 119.914 -0.388 0.000 2.384 152 V HA 0.317 4.435 4.120 -0.003 0.000 0.287 152 V C -0.681 175.188 176.094 -0.375 0.000 1.020 152 V CA -0.734 61.410 62.300 -0.259 0.000 0.850 152 V CB 0.385 32.153 31.823 -0.092 0.000 0.987 152 V HN 0.529 nan 8.190 nan 0.000 0.436 153 F N 4.722 124.592 119.950 -0.133 0.000 2.404 153 F HA 0.646 5.171 4.527 -0.004 0.000 0.354 153 F C -0.124 175.551 175.800 -0.209 0.000 1.122 153 F CA -0.430 57.531 58.000 -0.066 0.000 1.080 153 F CB 1.082 40.069 39.000 -0.022 0.000 1.131 153 F HN 0.297 nan 8.300 nan 0.000 0.471 154 F N 0.673 120.762 119.950 0.231 0.000 2.458 154 F HA 0.382 4.907 4.527 -0.003 0.000 0.330 154 F C 0.673 176.565 175.800 0.154 0.000 1.082 154 F CA -0.861 57.239 58.000 0.166 0.000 0.995 154 F CB 1.688 40.764 39.000 0.127 0.000 1.170 154 F HN 0.204 nan 8.300 nan 0.000 0.478 155 T N 2.982 117.715 114.554 0.297 0.000 3.414 155 T HA 0.425 4.774 4.350 -0.003 0.000 0.304 155 T C 0.301 175.103 174.700 0.169 0.000 1.241 155 T CA 0.055 62.267 62.100 0.187 0.000 1.076 155 T CB -0.343 68.601 68.868 0.126 0.000 1.134 155 T HN 0.896 nan 8.240 nan 0.000 0.759 156 A N 2.745 125.666 122.820 0.168 0.000 2.466 156 A HA -0.158 4.161 4.320 -0.003 0.000 0.295 156 A C 0.401 178.045 177.584 0.099 0.000 1.465 156 A CA 0.466 52.575 52.037 0.121 0.000 0.744 156 A CB -1.130 17.924 19.000 0.090 0.000 1.098 156 A HN 0.499 nan 8.150 nan 0.000 0.402 157 K N 1.440 121.902 120.400 0.103 0.000 2.211 157 K HA 0.312 4.630 4.320 -0.003 0.000 0.275 157 K C -0.594 176.012 176.600 0.010 0.000 1.024 157 K CA -0.509 55.809 56.287 0.052 0.000 0.887 157 K CB 0.968 33.486 32.500 0.029 0.000 1.084 157 K HN 0.482 nan 8.250 nan 0.000 0.463 158 D N 2.278 122.682 120.400 0.008 0.000 2.352 158 D HA 0.296 4.934 4.640 -0.003 0.000 0.245 158 D C -0.375 175.911 176.300 -0.023 0.000 1.224 158 D CA 0.151 54.148 54.000 -0.005 0.000 0.879 158 D CB 1.093 41.896 40.800 0.004 0.000 1.057 158 D HN 0.470 nan 8.370 nan 0.000 0.491 159 A N 2.702 125.496 122.820 -0.043 0.000 2.539 159 A HA 0.477 4.796 4.320 -0.003 0.000 0.296 159 A C 0.656 178.196 177.584 -0.074 0.000 1.073 159 A CA -0.765 51.241 52.037 -0.052 0.000 0.700 159 A CB 2.112 21.056 19.000 -0.094 0.000 1.296 159 A HN 0.478 nan 8.150 nan 0.000 0.405 160 R N -0.243 120.208 120.500 -0.082 0.000 2.221 160 R HA 0.273 4.612 4.340 -0.003 0.000 0.195 160 R C -0.896 175.151 176.300 -0.422 0.000 0.956 160 R CA 0.649 56.596 56.100 -0.255 0.000 1.064 160 R CB 0.159 30.267 30.300 -0.320 0.000 1.049 160 R HN 0.679 nan 8.270 nan 0.000 0.534 161 Y N -0.233 120.019 120.300 -0.080 0.000 2.468 161 Y HA 0.531 5.079 4.550 -0.003 0.000 0.342 161 Y C -0.633 175.217 175.900 -0.083 0.000 1.021 161 Y CA -1.069 56.977 58.100 -0.089 0.000 1.079 161 Y CB 2.354 40.752 38.460 -0.104 0.000 1.226 161 Y HN -0.332 nan 8.280 nan 0.000 0.460 162 V N 2.970 122.944 119.914 0.101 0.000 2.588 162 V HA 0.505 4.623 4.120 -0.003 0.000 0.304 162 V C -0.631 175.565 176.094 0.171 0.000 1.042 162 V CA -1.271 61.090 62.300 0.102 0.000 0.877 162 V CB 1.869 33.767 31.823 0.125 0.000 0.996 162 V HN 0.669 nan 8.190 nan 0.000 0.425 163 K N 2.484 123.006 120.400 0.204 0.000 2.422 163 K HA 0.812 5.130 4.320 -0.003 0.000 0.251 163 K C -1.695 175.123 176.600 0.364 0.000 0.933 163 K CA -0.628 55.815 56.287 0.260 0.000 0.798 163 K CB 2.665 35.229 32.500 0.107 0.000 1.238 163 K HN 0.459 nan 8.250 nan 0.000 0.428 164 V N 2.784 122.983 119.914 0.474 0.000 2.459 164 V HA 0.348 4.466 4.120 -0.003 0.000 0.295 164 V C -0.804 175.525 176.094 0.392 0.000 1.029 164 V CA -0.659 61.880 62.300 0.398 0.000 0.874 164 V CB 1.623 33.610 31.823 0.274 0.000 0.985 164 V HN 0.752 nan 8.190 nan 0.000 0.438 165 E N 4.667 125.087 120.200 0.366 0.000 2.220 165 E HA 0.465 4.813 4.350 -0.003 0.000 0.256 165 E C -1.113 175.682 176.600 0.326 0.000 0.881 165 E CA -0.560 56.044 56.400 0.339 0.000 0.766 165 E CB 2.143 32.001 29.700 0.263 0.000 1.187 165 E HN 0.542 nan 8.360 nan 0.000 0.419 166 L N 2.936 124.317 121.223 0.265 0.000 2.426 166 L HA 0.184 4.522 4.340 -0.003 0.000 0.271 166 L C 1.112 178.110 176.870 0.213 0.000 1.169 166 L CA 0.249 55.228 54.840 0.231 0.000 0.836 166 L CB 0.501 42.638 42.059 0.131 0.000 1.112 166 L HN 0.456 nan 8.230 nan 0.000 0.465 167 K N 0.747 121.272 120.400 0.208 0.000 2.440 167 K HA 0.167 4.485 4.320 -0.003 0.000 0.206 167 K C 0.048 176.725 176.600 0.129 0.000 1.025 167 K CA -0.043 56.342 56.287 0.164 0.000 1.135 167 K CB 0.735 33.337 32.500 0.170 0.000 0.856 167 K HN 0.516 nan 8.250 nan 0.000 0.502 168 T N 0.915 115.543 114.554 0.123 0.000 2.918 168 T HA 0.279 4.628 4.350 -0.003 0.000 0.286 168 T C -0.607 174.144 174.700 0.086 0.000 1.026 168 T CA -0.632 61.528 62.100 0.099 0.000 1.031 168 T CB 1.216 70.144 68.868 0.099 0.000 1.046 168 T HN -0.045 nan 8.240 nan 0.000 0.479 169 K N 2.669 123.117 120.400 0.080 0.000 2.185 169 K HA 0.190 4.509 4.320 -0.003 0.000 0.271 169 K C 0.677 177.334 176.600 0.094 0.000 1.013 169 K CA -0.354 55.982 56.287 0.081 0.000 0.943 169 K CB 0.340 32.883 32.500 0.073 0.000 0.998 169 K HN 0.815 nan 8.250 nan 0.000 0.468 170 N N 1.475 120.240 118.700 0.109 0.000 2.714 170 N HA -0.222 4.516 4.740 -0.003 0.000 0.252 170 N C -1.306 174.320 175.510 0.194 0.000 1.014 170 N CA 0.792 53.941 53.050 0.166 0.000 0.735 170 N CB -0.385 38.199 38.487 0.162 0.000 0.924 170 N HN 0.677 nan 8.380 nan 0.000 0.540 171 T N -0.426 114.169 114.554 0.069 0.000 2.916 171 T HA 0.593 4.941 4.350 -0.003 0.000 0.298 171 T C -3.064 171.501 174.700 -0.226 0.000 1.031 171 T CA -1.467 60.579 62.100 -0.090 0.000 0.993 171 T CB 2.527 71.367 68.868 -0.047 0.000 1.045 171 T HN 0.033 nan 8.240 nan 0.000 0.454 172 P HA 0.393 nan 4.420 nan 0.000 0.286 172 P C -0.980 176.098 177.300 -0.370 0.000 1.261 172 P CA -0.838 61.993 63.100 -0.449 0.000 0.821 172 P CB 0.904 32.179 31.700 -0.708 0.000 1.013 173 L N 2.419 123.488 121.223 -0.257 0.000 2.265 173 L HA 0.430 4.768 4.340 -0.003 0.000 0.288 173 L C -0.452 176.258 176.870 -0.268 0.000 1.058 173 L CA 0.376 55.085 54.840 -0.219 0.000 0.809 173 L CB 0.348 42.351 42.059 -0.093 0.000 1.179 173 L HN 0.236 nan 8.230 nan 0.000 0.429 174 S N 6.214 121.731 115.700 -0.305 0.000 2.605 174 S HA 0.706 5.175 4.470 -0.003 0.000 0.308 174 S C -0.782 173.680 174.600 -0.231 0.000 1.113 174 S CA -0.464 57.581 58.200 -0.257 0.000 1.049 174 S CB 1.016 64.033 63.200 -0.305 0.000 1.001 174 S HN 0.533 nan 8.310 nan 0.000 0.480 175 L N 2.371 123.451 121.223 -0.237 0.000 2.362 175 L HA 0.578 4.916 4.340 -0.003 0.000 0.275 175 L C 1.085 177.837 176.870 -0.196 0.000 0.998 175 L CA -0.680 53.986 54.840 -0.289 0.000 0.820 175 L CB 1.693 43.431 42.059 -0.534 0.000 1.270 175 L HN 0.771 nan 8.230 nan 0.000 0.415 176 A N 2.417 125.164 122.820 -0.121 0.000 1.929 176 A HA 0.040 4.358 4.320 -0.003 0.000 0.216 176 A C 0.578 178.089 177.584 -0.122 0.000 1.176 176 A CA 1.327 53.313 52.037 -0.084 0.000 0.628 176 A CB 0.032 19.015 19.000 -0.029 0.000 0.816 176 A HN 0.743 nan 8.150 nan 0.000 0.444 177 E N -2.655 117.479 120.200 -0.109 0.000 2.401 177 E HA 0.483 4.832 4.350 -0.003 0.000 0.283 177 E C -1.986 174.589 176.600 -0.040 0.000 1.053 177 E CA -0.332 55.998 56.400 -0.116 0.000 0.842 177 E CB 1.688 31.242 29.700 -0.244 0.000 1.222 177 E HN 0.016 nan 8.360 nan 0.000 0.429 178 V N 3.327 123.167 119.914 -0.124 0.000 2.444 178 V HA 0.517 4.635 4.120 -0.003 0.000 0.294 178 V C -0.587 175.527 176.094 0.033 0.000 1.022 178 V CA -0.656 61.603 62.300 -0.068 0.000 0.850 178 V CB 1.671 33.340 31.823 -0.255 0.000 0.992 178 V HN 0.618 nan 8.190 nan 0.000 0.426 179 E N 3.126 123.368 120.200 0.070 0.000 2.212 179 E HA 0.764 5.113 4.350 -0.003 0.000 0.268 179 E C -1.453 174.998 176.600 -0.248 0.000 0.902 179 E CA -0.721 55.625 56.400 -0.091 0.000 0.779 179 E CB 2.882 32.617 29.700 0.057 0.000 1.172 179 E HN 0.427 nan 8.360 nan 0.000 0.409 180 V N 3.045 122.633 119.914 -0.544 0.000 2.709 180 V HA 0.501 4.620 4.120 -0.003 0.000 0.308 180 V C -1.179 174.469 176.094 -0.743 0.000 1.062 180 V CA -0.826 61.232 62.300 -0.403 0.000 0.901 180 V CB 1.038 32.775 31.823 -0.144 0.000 1.003 180 V HN 0.528 nan 8.190 nan 0.000 0.425 181 F N 1.991 121.972 119.950 0.051 0.000 2.556 181 F HA 0.626 5.150 4.527 -0.005 0.000 0.314 181 F C 0.548 176.383 175.800 0.059 0.000 1.106 181 F CA -0.896 57.135 58.000 0.051 0.000 0.911 181 F CB 1.694 40.725 39.000 0.052 0.000 1.190 181 F HN 0.268 nan 8.300 nan 0.000 0.448 182 R N 0.859 121.487 120.500 0.212 0.000 2.643 182 R HA 0.276 4.614 4.340 -0.003 0.000 0.270 182 R C -0.039 176.361 176.300 0.167 0.000 1.061 182 R CA -0.344 55.843 56.100 0.146 0.000 1.107 182 R CB 0.522 30.880 30.300 0.098 0.000 0.999 182 R HN 0.604 nan 8.270 nan 0.000 0.460 183 S N 1.377 117.160 115.700 0.140 0.000 2.552 183 S HA 0.043 4.512 4.470 -0.003 0.000 0.289 183 S C 0.210 174.872 174.600 0.102 0.000 1.304 183 S CA -0.405 57.873 58.200 0.130 0.000 1.063 183 S CB 0.756 64.023 63.200 0.111 0.000 0.848 183 S HN 0.645 nan 8.310 nan 0.000 0.499 184 A N 3.872 126.748 122.820 0.094 0.000 2.450 184 A HA 0.466 4.784 4.320 -0.003 0.000 0.255 184 A C 1.000 178.618 177.584 0.056 0.000 1.096 184 A CA -0.549 51.530 52.037 0.069 0.000 0.778 184 A CB -0.149 18.886 19.000 0.058 0.000 1.031 184 A HN 0.833 nan 8.150 nan 0.000 0.494 185 T N 0.000 114.582 114.554 0.047 0.000 3.816 185 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 185 T CA 0.000 62.123 62.100 0.039 0.000 1.349 185 T CB 0.000 68.888 68.868 0.034 0.000 0.612 185 T HN 0.000 nan 8.240 nan 0.000 0.658