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 2bg7_1_B DATA FIRST_RESID 32 DATA SEQUENCE KTVIKNETGT ISISXQLNKN VWVHTELGSX XXEXAVPSNG LVLNTSKGLV DATA SEQUENCE LVDSSWDDKL TKELIEMVEX KKFQKRXVTD VIITHAHADC IGGIKTLKER DATA SEQUENCE XGIKAHSTAL TAELAKKNGX XXXXXXXXXX XXXXXYEEPL GDLQTVTNLK DATA SEQUENCE FGNMKVETFY PGKGHTEDNI VVWLXXXPQY XXXNILVGGX LVKSTSAKDL DATA SEQUENCE GNVADAYVNE WSTSIENVLK RYRNINAVVP GHGEXXXXXX XXXXXVGDKG DATA SEQUENCE LLLHTLDLLK 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 32 K HA 0.000 nan 4.320 nan 0.000 0.191 32 K C 0.000 176.555 176.600 -0.076 0.000 0.988 32 K CA 0.000 56.233 56.287 -0.090 0.000 0.838 32 K CB 0.000 32.465 32.500 -0.059 0.000 1.064 33 T N 1.809 116.290 114.554 -0.121 0.000 2.840 33 T HA 0.515 4.864 4.350 -0.001 0.000 0.287 33 T C -0.807 173.906 174.700 0.022 0.000 0.991 33 T CA -0.570 61.505 62.100 -0.041 0.000 0.964 33 T CB 1.627 70.473 68.868 -0.037 0.000 0.954 33 T HN 0.173 nan 8.240 nan 0.000 0.438 34 V N 4.828 124.801 119.914 0.099 0.000 2.525 34 V HA 0.517 4.636 4.120 -0.001 0.000 0.299 34 V C -0.391 175.797 176.094 0.156 0.000 1.034 34 V CA -0.825 61.566 62.300 0.150 0.000 0.863 34 V CB 1.618 33.494 31.823 0.088 0.000 0.999 34 V HN 0.820 nan 8.190 nan 0.000 0.423 35 I N 4.834 125.522 120.570 0.198 0.000 2.392 35 I HA 0.555 4.725 4.170 -0.001 0.000 0.295 35 I C 0.079 176.244 176.117 0.080 0.000 0.985 35 I CA -0.347 61.015 61.300 0.103 0.000 1.221 35 I CB 1.481 39.507 38.000 0.043 0.000 1.366 35 I HN 0.543 nan 8.210 nan 0.000 0.467 36 K N 3.970 124.399 120.400 0.049 0.000 2.480 36 K HA 0.429 4.749 4.320 -0.001 0.000 0.258 36 K C -1.143 175.471 176.600 0.024 0.000 0.990 36 K CA -1.071 55.243 56.287 0.045 0.000 0.857 36 K CB 1.746 34.275 32.500 0.047 0.000 1.384 36 K HN 0.576 nan 8.250 nan 0.000 0.446 37 N N 0.095 118.810 118.700 0.025 0.000 2.405 37 N HA 0.046 4.786 4.740 -0.001 0.000 0.269 37 N C 0.420 175.938 175.510 0.015 0.000 1.249 37 N CA -0.226 52.832 53.050 0.014 0.000 0.974 37 N CB 0.328 38.824 38.487 0.015 0.000 1.204 37 N HN 0.569 nan 8.380 nan 0.000 0.565 38 E N -1.167 119.039 120.200 0.009 0.000 2.153 38 E HA -0.147 4.202 4.350 -0.001 0.000 0.194 38 E C 1.129 177.736 176.600 0.011 0.000 0.988 38 E CA 1.862 58.267 56.400 0.009 0.000 0.811 38 E CB -0.257 29.446 29.700 0.004 0.000 0.746 38 E HN 0.856 nan 8.360 nan 0.000 0.466 39 T N -3.059 111.502 114.554 0.012 0.000 3.043 39 T HA 0.143 4.492 4.350 -0.001 0.000 0.263 39 T C 1.654 176.365 174.700 0.018 0.000 1.094 39 T CA 0.572 62.680 62.100 0.012 0.000 1.127 39 T CB 0.350 69.224 68.868 0.010 0.000 0.905 39 T HN 0.288 nan 8.240 nan 0.000 0.490 40 G N 1.299 110.115 108.800 0.025 0.000 2.157 40 G HA2 -0.332 3.628 3.960 -0.001 0.000 0.248 40 G HA3 -0.332 3.628 3.960 -0.001 0.000 0.248 40 G C 0.992 175.919 174.900 0.045 0.000 0.979 40 G CA 0.934 46.055 45.100 0.035 0.000 0.650 40 G HN 0.935 nan 8.290 nan 0.000 0.529 41 T N -1.616 112.963 114.554 0.042 0.000 3.072 41 T HA 0.483 4.833 4.350 -0.001 0.000 0.266 41 T C 0.937 175.689 174.700 0.086 0.000 1.127 41 T CA 1.141 63.273 62.100 0.053 0.000 1.107 41 T CB 0.311 69.201 68.868 0.037 0.000 0.910 41 T HN 0.612 nan 8.240 nan 0.000 0.513 42 I N 1.524 122.142 120.570 0.080 0.000 2.569 42 I HA 0.517 4.687 4.170 -0.001 0.000 0.290 42 I C -0.705 175.467 176.117 0.092 0.000 1.088 42 I CA -0.908 60.451 61.300 0.097 0.000 1.047 42 I CB 2.440 40.484 38.000 0.074 0.000 1.237 42 I HN 0.253 nan 8.210 nan 0.000 0.421 43 S N 5.981 121.754 115.700 0.121 0.000 2.579 43 S HA 0.803 5.272 4.470 -0.001 0.000 0.272 43 S C -1.199 173.504 174.600 0.173 0.000 1.141 43 S CA -0.717 57.558 58.200 0.125 0.000 0.843 43 S CB 2.228 65.497 63.200 0.115 0.000 1.122 43 S HN 0.445 nan 8.310 nan 0.000 0.468 44 I N 2.093 122.786 120.570 0.206 0.000 2.478 44 I HA 0.508 4.677 4.170 -0.001 0.000 0.287 44 I C -0.246 176.141 176.117 0.450 0.000 1.042 44 I CA 0.063 61.554 61.300 0.319 0.000 1.067 44 I CB 2.304 40.456 38.000 0.254 0.000 1.233 44 I HN 0.802 nan 8.210 nan 0.000 0.431 48 L N 1.969 122.910 121.223 -0.470 0.000 2.316 48 L HA 0.321 4.661 4.340 -0.001 0.000 0.207 48 L C 0.165 176.882 176.870 -0.255 0.000 1.070 48 L CA 0.812 55.486 54.840 -0.276 0.000 0.820 48 L CB 0.102 42.031 42.059 -0.217 0.000 0.992 48 L HN 0.761 nan 8.230 nan 0.000 0.466 49 N N -3.200 115.316 118.700 -0.306 0.000 3.355 49 N HA 0.064 4.804 4.740 -0.001 0.000 0.238 49 N C 0.065 175.493 175.510 -0.137 0.000 1.466 49 N CA -0.654 52.289 53.050 -0.178 0.000 0.882 49 N CB 0.866 39.317 38.487 -0.060 0.000 1.406 49 N HN -0.190 nan 8.380 nan 0.000 0.500 50 K N -0.350 120.050 120.400 0.000 0.000 2.037 50 K HA -0.309 4.010 4.320 -0.001 0.000 0.229 50 K C -0.018 176.706 176.600 0.206 0.000 1.040 50 K CA 2.703 59.056 56.287 0.109 0.000 0.981 50 K CB -0.472 32.103 32.500 0.125 0.000 0.749 50 K HN 0.630 nan 8.250 nan 0.000 0.451 51 N N -0.307 118.469 118.700 0.127 0.000 2.234 51 N HA 0.119 4.859 4.740 -0.001 0.000 0.227 51 N C -1.289 174.240 175.510 0.031 0.000 1.151 51 N CA 0.075 53.188 53.050 0.106 0.000 0.865 51 N CB 1.450 39.967 38.487 0.050 0.000 1.066 51 N HN -0.039 nan 8.380 nan 0.000 0.515 52 V N 1.218 121.133 119.914 0.003 0.000 2.443 52 V HA 0.440 4.560 4.120 -0.001 0.000 0.293 52 V C -1.105 175.009 176.094 0.033 0.000 1.021 52 V CA -0.750 61.502 62.300 -0.080 0.000 0.848 52 V CB 1.298 32.869 31.823 -0.420 0.000 0.998 52 V HN 0.078 nan 8.190 nan 0.000 0.424 53 W N 2.738 123.978 121.300 -0.099 0.000 2.864 53 W HA 0.760 5.419 4.660 -0.001 0.000 0.343 53 W C -0.586 175.925 176.519 -0.013 0.000 1.109 53 W CA -0.882 56.456 57.345 -0.011 0.000 1.192 53 W CB 1.810 31.329 29.460 0.098 0.000 1.426 53 W HN 0.264 nan 8.180 nan 0.000 0.529 54 V N 2.404 122.448 119.914 0.216 0.000 2.427 54 V HA 0.299 4.418 4.120 -0.001 0.000 0.286 54 V C -0.315 175.891 176.094 0.187 0.000 1.034 54 V CA -0.777 61.586 62.300 0.106 0.000 0.893 54 V CB 0.797 32.638 31.823 0.031 0.000 0.982 54 V HN 0.579 nan 8.190 nan 0.000 0.452 55 H N 1.176 120.306 119.070 0.100 0.000 2.457 55 H HA 0.812 5.367 4.556 -0.001 0.000 0.335 55 H C -0.705 174.672 175.328 0.081 0.000 1.115 55 H CA -0.659 55.446 56.048 0.095 0.000 1.219 55 H CB 1.639 31.441 29.762 0.066 0.000 1.471 55 H HN 0.483 nan 8.280 nan 0.000 0.491 56 T N 3.740 118.435 114.554 0.234 0.000 2.928 56 T HA 0.386 4.736 4.350 -0.001 0.000 0.296 56 T C -0.917 173.921 174.700 0.229 0.000 1.000 56 T CA -0.851 61.360 62.100 0.186 0.000 0.989 56 T CB 1.316 70.267 68.868 0.138 0.000 1.005 56 T HN 0.706 nan 8.240 nan 0.000 0.442 57 E N 1.739 122.106 120.200 0.279 0.000 2.288 57 E HA 0.592 4.941 4.350 -0.001 0.000 0.268 57 E C -0.888 175.953 176.600 0.402 0.000 0.885 57 E CA -0.715 55.870 56.400 0.309 0.000 0.767 57 E CB 1.797 31.705 29.700 0.347 0.000 1.220 57 E HN 0.429 nan 8.360 nan 0.000 0.427 58 L N 1.756 123.116 121.223 0.228 0.000 2.275 58 L HA 0.597 4.936 4.340 -0.001 0.000 0.288 58 L C 0.494 177.268 176.870 -0.160 0.000 1.046 58 L CA -0.768 54.122 54.840 0.084 0.000 0.805 58 L CB 1.283 43.354 42.059 0.020 0.000 1.193 58 L HN 0.607 nan 8.230 nan 0.000 0.426 59 G N 1.649 110.062 108.800 -0.645 0.000 2.322 59 G HA2 0.550 4.509 3.960 -0.001 0.000 0.309 59 G HA3 0.550 4.509 3.960 -0.001 0.000 0.309 59 G C 0.168 174.694 174.900 -0.622 0.000 1.121 59 G CA 0.049 44.465 45.100 -1.139 0.000 0.886 59 G HN 0.781 nan 8.290 nan 0.000 0.447 67 V N 3.901 123.686 119.914 -0.215 0.000 2.487 67 V HA 0.677 4.796 4.120 -0.001 0.000 0.298 67 V C -2.247 173.904 176.094 0.095 0.000 1.028 67 V CA -1.532 60.701 62.300 -0.113 0.000 0.860 67 V CB 1.964 33.684 31.823 -0.171 0.000 0.991 67 V HN 0.799 nan 8.190 nan 0.000 0.427 68 P HA 0.340 nan 4.420 nan 0.000 0.282 68 P C -0.745 176.794 177.300 0.398 0.000 1.249 68 P CA -0.298 62.978 63.100 0.294 0.000 0.806 68 P CB 1.854 33.667 31.700 0.188 0.000 0.984 69 S N 2.197 118.112 115.700 0.358 0.000 2.575 69 S HA 0.411 4.880 4.470 -0.001 0.000 0.278 69 S C -0.786 173.841 174.600 0.046 0.000 1.139 69 S CA -0.726 57.556 58.200 0.136 0.000 0.954 69 S CB 0.362 63.407 63.200 -0.258 0.000 1.054 69 S HN 0.294 nan 8.310 nan 0.000 0.483 70 N N 1.904 120.599 118.700 -0.008 0.000 2.492 70 N HA 0.741 5.480 4.740 -0.001 0.000 0.289 70 N C 0.157 175.478 175.510 -0.315 0.000 1.133 70 N CA -0.251 52.726 53.050 -0.122 0.000 0.961 70 N CB 1.731 40.181 38.487 -0.062 0.000 1.186 70 N HN 0.803 nan 8.380 nan 0.000 0.493 71 G N -0.394 107.999 108.800 -0.678 0.000 2.827 71 G HA2 0.642 4.601 3.960 -0.001 0.000 0.296 71 G HA3 0.642 4.601 3.960 -0.001 0.000 0.296 71 G C -1.810 172.743 174.900 -0.578 0.000 1.362 71 G CA -0.229 44.327 45.100 -0.908 0.000 0.809 71 G HN 0.372 nan 8.290 nan 0.000 0.522 72 L N -0.669 120.449 121.223 -0.174 0.000 2.371 72 L HA 0.818 5.158 4.340 -0.001 0.000 0.262 72 L C -0.828 176.145 176.870 0.172 0.000 1.006 72 L CA -0.791 54.063 54.840 0.023 0.000 0.818 72 L CB 2.488 44.528 42.059 -0.032 0.000 1.354 72 L HN 0.389 nan 8.230 nan 0.000 0.415 73 V N 4.417 124.401 119.914 0.117 0.000 2.531 73 V HA 0.533 4.653 4.120 -0.001 0.000 0.301 73 V C -0.702 175.334 176.094 -0.096 0.000 1.034 73 V CA -0.574 61.733 62.300 0.012 0.000 0.865 73 V CB 1.714 33.552 31.823 0.025 0.000 0.995 73 V HN 0.507 nan 8.190 nan 0.000 0.424 74 L N 3.808 124.909 121.223 -0.203 0.000 2.349 74 L HA 0.566 4.906 4.340 -0.001 0.000 0.278 74 L C -0.336 176.333 176.870 -0.335 0.000 0.996 74 L CA -0.550 54.149 54.840 -0.234 0.000 0.825 74 L CB 1.875 43.809 42.059 -0.208 0.000 1.243 74 L HN 0.576 nan 8.230 nan 0.000 0.412 75 N N 2.281 120.754 118.700 -0.379 0.000 2.437 75 N HA 0.298 5.037 4.740 -0.001 0.000 0.243 75 N C -0.554 174.851 175.510 -0.176 0.000 1.041 75 N CA -0.174 52.626 53.050 -0.417 0.000 0.940 75 N CB 0.975 39.105 38.487 -0.596 0.000 1.133 75 N HN 0.702 nan 8.380 nan 0.000 0.506 76 T N -0.258 114.219 114.554 -0.127 0.000 2.924 76 T HA 0.308 4.657 4.350 -0.001 0.000 0.291 76 T C 1.264 175.963 174.700 -0.001 0.000 1.045 76 T CA -0.360 61.725 62.100 -0.025 0.000 1.015 76 T CB 0.968 69.853 68.868 0.027 0.000 1.103 76 T HN 0.327 nan 8.240 nan 0.000 0.496 77 S N 0.797 116.516 115.700 0.032 0.000 2.465 77 S HA -0.076 4.393 4.470 -0.001 0.000 0.241 77 S C 1.346 175.970 174.600 0.040 0.000 1.000 77 S CA 0.398 58.618 58.200 0.034 0.000 0.964 77 S CB -0.460 62.764 63.200 0.039 0.000 0.763 77 S HN 0.673 nan 8.310 nan 0.000 0.512 78 K N 1.481 121.918 120.400 0.060 0.000 2.374 78 K HA 0.383 4.703 4.320 -0.001 0.000 0.196 78 K C 1.080 177.710 176.600 0.051 0.000 1.023 78 K CA 0.610 56.944 56.287 0.078 0.000 1.103 78 K CB 0.226 32.818 32.500 0.153 0.000 0.848 78 K HN 0.577 nan 8.250 nan 0.000 0.528 79 G N 0.737 109.540 108.800 0.005 0.000 2.371 79 G HA2 -0.114 3.845 3.960 -0.001 0.000 0.663 79 G HA3 -0.114 3.845 3.960 -0.001 0.000 0.663 79 G C -1.306 173.532 174.900 -0.104 0.000 1.311 79 G CA -1.085 43.996 45.100 -0.032 0.000 0.985 79 G HN 0.033 nan 8.290 nan 0.000 0.566 80 L N -0.085 121.063 121.223 -0.126 0.000 2.305 80 L HA 0.598 4.937 4.340 -0.001 0.000 0.281 80 L C 0.321 177.055 176.870 -0.226 0.000 1.085 80 L CA -0.918 53.801 54.840 -0.201 0.000 0.813 80 L CB 1.330 43.285 42.059 -0.173 0.000 1.157 80 L HN 0.409 nan 8.230 nan 0.000 0.436 81 V N 4.926 124.655 119.914 -0.308 0.000 2.448 81 V HA 0.470 4.590 4.120 -0.001 0.000 0.295 81 V C 0.089 176.038 176.094 -0.241 0.000 1.025 81 V CA -0.485 61.590 62.300 -0.375 0.000 0.859 81 V CB 1.955 33.325 31.823 -0.755 0.000 0.988 81 V HN 0.526 nan 8.190 nan 0.000 0.431 82 L N 4.278 125.409 121.223 -0.153 0.000 2.322 82 L HA 0.704 5.043 4.340 -0.001 0.000 0.269 82 L C -0.675 176.188 176.870 -0.012 0.000 1.012 82 L CA -1.042 53.765 54.840 -0.054 0.000 0.815 82 L CB 2.188 44.219 42.059 -0.047 0.000 1.295 82 L HN 0.305 nan 8.230 nan 0.000 0.438 83 V N 1.480 121.429 119.914 0.057 0.000 2.313 83 V HA 0.351 4.471 4.120 -0.001 0.000 0.278 83 V C -0.905 175.249 176.094 0.099 0.000 1.017 83 V CA -0.401 61.924 62.300 0.043 0.000 0.823 83 V CB 0.858 32.686 31.823 0.009 0.000 1.010 83 V HN 0.814 nan 8.190 nan 0.000 0.443 84 D N 2.414 122.851 120.400 0.063 0.000 10.770 84 D HA -0.138 4.502 4.640 -0.001 0.000 0.340 84 D C 0.363 176.719 176.300 0.094 0.000 3.132 84 D CA 1.062 55.085 54.000 0.039 0.000 2.696 84 D CB 0.004 40.799 40.800 -0.009 0.000 1.209 84 D HN 0.759 nan 8.370 nan 0.000 0.941 85 S N 0.130 115.821 115.700 -0.016 0.000 2.430 85 S HA 0.730 5.199 4.470 -0.001 0.000 0.246 85 S C 0.513 175.095 174.600 -0.029 0.000 1.155 85 S CA 0.290 58.460 58.200 -0.049 0.000 1.054 85 S CB 1.669 64.821 63.200 -0.079 0.000 1.154 85 S HN 0.588 nan 8.310 nan 0.000 0.482 86 S N -1.765 113.900 115.700 -0.059 0.000 2.810 86 S HA 0.454 4.924 4.470 -0.001 0.000 0.315 86 S C 0.194 174.762 174.600 -0.054 0.000 1.138 86 S CA -0.751 57.419 58.200 -0.050 0.000 0.889 86 S CB 0.027 63.265 63.200 0.064 0.000 1.236 86 S HN 0.690 nan 8.310 nan 0.000 0.548 87 W N 1.730 123.051 121.300 0.035 0.000 2.325 87 W HA -0.021 4.639 4.660 0.000 0.000 0.299 87 W C 0.799 177.341 176.519 0.039 0.000 1.215 87 W CA 1.312 58.679 57.345 0.036 0.000 1.244 87 W CB -0.232 29.254 29.460 0.043 0.000 1.140 87 W HN 0.768 nan 8.180 nan 0.000 0.523 88 D N -3.940 116.614 120.400 0.256 0.000 2.812 88 D HA 0.049 4.689 4.640 -0.001 0.000 0.318 88 D C 0.422 176.785 176.300 0.104 0.000 1.234 88 D CA -0.544 53.557 54.000 0.168 0.000 0.989 88 D CB 0.122 41.018 40.800 0.160 0.000 1.442 88 D HN -0.301 nan 8.370 nan 0.000 0.537 89 D N -0.392 120.057 120.400 0.083 0.000 2.149 89 D HA -0.078 4.561 4.640 -0.001 0.000 0.201 89 D C 1.461 177.786 176.300 0.042 0.000 0.972 89 D CA 0.957 54.988 54.000 0.052 0.000 0.835 89 D CB 0.227 41.055 40.800 0.047 0.000 0.966 89 D HN 0.350 nan 8.370 nan 0.000 0.476 90 K N 0.593 121.023 120.400 0.049 0.000 1.985 90 K HA -0.074 4.245 4.320 -0.001 0.000 0.210 90 K C 2.405 179.029 176.600 0.041 0.000 1.047 90 K CA 0.721 57.031 56.287 0.038 0.000 0.932 90 K CB -0.240 32.283 32.500 0.038 0.000 0.716 90 K HN 0.112 nan 8.250 nan 0.000 0.439 91 L N 0.719 121.982 121.223 0.067 0.000 2.083 91 L HA -0.189 4.151 4.340 -0.001 0.000 0.209 91 L C 2.475 179.371 176.870 0.044 0.000 1.083 91 L CA 1.215 56.102 54.840 0.078 0.000 0.752 91 L CB -0.757 41.395 42.059 0.154 0.000 0.899 91 L HN 0.270 nan 8.230 nan 0.000 0.433 92 T N -0.619 113.955 114.554 0.032 0.000 2.737 92 T HA -0.223 4.126 4.350 -0.001 0.000 0.265 92 T C 1.957 176.641 174.700 -0.027 0.000 1.038 92 T CA 1.385 63.477 62.100 -0.013 0.000 1.144 92 T CB -0.080 68.781 68.868 -0.012 0.000 0.866 92 T HN 0.233 nan 8.240 nan 0.000 0.434 93 K N 0.866 121.261 120.400 -0.009 0.000 2.057 93 K HA -0.160 4.159 4.320 -0.001 0.000 0.207 93 K C 2.365 178.954 176.600 -0.018 0.000 1.049 93 K CA 1.650 57.929 56.287 -0.014 0.000 0.931 93 K CB -0.092 32.407 32.500 -0.003 0.000 0.714 93 K HN 0.407 nan 8.250 nan 0.000 0.440 94 E N 0.426 120.621 120.200 -0.007 0.000 2.110 94 E HA -0.204 4.145 4.350 -0.001 0.000 0.193 94 E C 2.043 178.629 176.600 -0.023 0.000 0.988 94 E CA 0.889 57.284 56.400 -0.009 0.000 0.804 94 E CB -0.070 29.634 29.700 0.006 0.000 0.745 94 E HN 0.255 nan 8.360 nan 0.000 0.458 95 L N 0.960 122.163 121.223 -0.034 0.000 2.017 95 L HA -0.131 4.208 4.340 -0.001 0.000 0.208 95 L C 2.067 178.886 176.870 -0.084 0.000 1.073 95 L CA 1.647 56.446 54.840 -0.069 0.000 0.745 95 L CB -0.398 41.582 42.059 -0.132 0.000 0.894 95 L HN 0.253 nan 8.230 nan 0.000 0.432 96 I N -0.379 120.144 120.570 -0.080 0.000 2.226 96 I HA -0.296 3.874 4.170 -0.001 0.000 0.245 96 I C 2.409 178.495 176.117 -0.050 0.000 1.100 96 I CA 1.605 62.863 61.300 -0.070 0.000 1.374 96 I CB -0.440 37.525 38.000 -0.058 0.000 1.057 96 I HN 0.380 nan 8.210 nan 0.000 0.413 97 E N 0.431 120.606 120.200 -0.042 0.000 2.110 97 E HA -0.232 4.117 4.350 -0.001 0.000 0.193 97 E C 2.300 178.870 176.600 -0.050 0.000 0.988 97 E CA 1.245 57.622 56.400 -0.038 0.000 0.804 97 E CB -0.122 29.560 29.700 -0.030 0.000 0.745 97 E HN 0.489 nan 8.360 nan 0.000 0.458 98 M N 0.591 120.158 119.600 -0.055 0.000 2.086 98 M HA -0.165 4.314 4.480 -0.001 0.000 0.261 98 M C 2.669 178.905 176.300 -0.105 0.000 1.067 98 M CA 1.485 56.741 55.300 -0.074 0.000 1.116 98 M CB -0.283 32.282 32.600 -0.058 0.000 1.348 98 M HN 0.157 nan 8.290 nan 0.000 0.407 99 V N -1.940 117.931 119.914 -0.072 0.000 2.453 99 V HA -0.084 4.035 4.120 -0.001 0.000 0.247 99 V C 0.990 177.097 176.094 0.023 0.000 1.048 99 V CA 0.914 63.203 62.300 -0.017 0.000 1.049 99 V CB -1.013 30.839 31.823 0.048 0.000 0.672 99 V HN 0.366 nan 8.190 nan 0.000 0.457 103 K N 0.974 121.202 120.400 -0.287 0.000 2.002 103 K HA 0.010 4.330 4.320 -0.001 0.000 0.209 103 K C 1.288 177.513 176.600 -0.625 0.000 1.048 103 K CA 2.205 58.166 56.287 -0.544 0.000 0.930 103 K CB -0.337 31.628 32.500 -0.893 0.000 0.714 103 K HN 0.207 nan 8.250 nan 0.000 0.438 104 F N 1.247 121.092 119.950 -0.176 0.000 2.765 104 F HA 0.254 4.780 4.527 -0.001 0.000 0.302 104 F C 0.111 175.860 175.800 -0.086 0.000 1.111 104 F CA 0.010 57.926 58.000 -0.139 0.000 1.359 104 F CB 0.006 38.903 39.000 -0.171 0.000 1.097 104 F HN 0.017 nan 8.300 nan 0.000 0.577 105 Q N 1.501 121.317 119.800 0.026 0.000 2.452 105 Q HA -0.241 4.098 4.340 -0.001 0.000 0.318 105 Q C -0.337 175.684 176.000 0.035 0.000 1.386 105 Q CA 1.036 56.847 55.803 0.015 0.000 0.872 105 Q CB -1.652 27.087 28.738 0.002 0.000 1.151 105 Q HN 0.753 nan 8.270 nan 0.000 0.417 106 K N -2.304 118.121 120.400 0.042 0.000 2.597 106 K HA 0.707 5.027 4.320 -0.001 0.000 0.282 106 K C -0.673 175.934 176.600 0.012 0.000 0.975 106 K CA -1.162 55.140 56.287 0.026 0.000 0.867 106 K CB 1.365 33.881 32.500 0.027 0.000 1.465 106 K HN -0.103 nan 8.250 nan 0.000 0.417 110 T N -0.831 113.699 114.554 -0.040 0.000 3.018 110 T HA 0.339 4.688 4.350 -0.001 0.000 0.246 110 T C 0.141 174.854 174.700 0.022 0.000 1.026 110 T CA 0.570 62.670 62.100 -0.001 0.000 1.081 110 T CB 0.496 69.382 68.868 0.029 0.000 0.970 110 T HN 0.592 nan 8.240 nan 0.000 0.475 111 D N -0.085 120.312 120.400 -0.005 0.000 2.645 111 D HA 0.687 5.327 4.640 -0.001 0.000 0.228 111 D C -1.608 174.702 176.300 0.016 0.000 1.148 111 D CA -0.549 53.496 54.000 0.074 0.000 0.860 111 D CB 2.791 43.719 40.800 0.214 0.000 1.548 111 D HN 0.076 nan 8.370 nan 0.000 0.460 112 V N 1.529 121.507 119.914 0.108 0.000 2.686 112 V HA 0.427 4.546 4.120 -0.001 0.000 0.306 112 V C -0.679 175.497 176.094 0.137 0.000 1.065 112 V CA -0.709 61.624 62.300 0.056 0.000 0.894 112 V CB 1.908 33.732 31.823 0.002 0.000 1.004 112 V HN 0.502 nan 8.190 nan 0.000 0.424 113 I N 5.392 126.013 120.570 0.085 0.000 2.312 113 I HA 0.384 4.554 4.170 -0.001 0.000 0.290 113 I C -0.577 175.572 176.117 0.054 0.000 1.008 113 I CA -0.514 60.847 61.300 0.102 0.000 1.226 113 I CB 1.323 39.367 38.000 0.073 0.000 1.371 113 I HN 0.355 nan 8.210 nan 0.000 0.468 114 I N 6.232 126.827 120.570 0.042 0.000 2.337 114 I HA 0.057 4.227 4.170 -0.001 0.000 0.291 114 I C 1.659 177.780 176.117 0.008 0.000 1.046 114 I CA 0.049 61.339 61.300 -0.017 0.000 1.324 114 I CB 0.903 38.873 38.000 -0.051 0.000 1.409 114 I HN 0.637 nan 8.210 nan 0.000 0.494 115 T N 2.844 117.409 114.554 0.019 0.000 3.023 115 T HA -0.003 4.346 4.350 -0.001 0.000 0.266 115 T C 0.621 175.429 174.700 0.180 0.000 1.093 115 T CA 0.897 63.065 62.100 0.113 0.000 1.129 115 T CB -0.090 68.884 68.868 0.176 0.000 0.899 115 T HN 0.753 nan 8.240 nan 0.000 0.491 116 H N -1.521 117.519 119.070 -0.049 0.000 2.917 116 H HA 0.588 5.143 4.556 -0.001 0.000 0.299 116 H C -1.286 173.979 175.328 -0.106 0.000 1.418 116 H CA -0.633 55.361 56.048 -0.089 0.000 1.138 116 H CB 1.123 30.817 29.762 -0.113 0.000 1.830 116 H HN 0.071 nan 8.280 nan 0.000 0.514 117 A N 1.419 124.158 122.820 -0.134 0.000 3.181 117 A HA 0.270 4.589 4.320 -0.001 0.000 0.293 117 A C -0.541 177.042 177.584 -0.002 0.000 1.346 117 A CA -0.250 51.715 52.037 -0.120 0.000 1.018 117 A CB -1.170 17.823 19.000 -0.012 0.000 1.093 117 A HN 0.615 nan 8.150 nan 0.000 0.629 118 H N -1.592 117.357 119.070 -0.202 0.000 2.731 118 H HA 0.475 5.031 4.556 -0.001 0.000 0.368 118 H C 1.437 176.634 175.328 -0.218 0.000 1.168 118 H CA -0.636 55.385 56.048 -0.045 0.000 1.181 118 H CB 2.050 31.909 29.762 0.162 0.000 1.743 118 H HN 0.315 nan 8.280 nan 0.000 0.547 119 A N 1.395 124.262 122.820 0.078 0.000 1.940 119 A HA -0.294 4.026 4.320 -0.001 0.000 0.221 119 A C 1.870 179.360 177.584 -0.157 0.000 1.190 119 A CA 2.339 54.389 52.037 0.021 0.000 0.647 119 A CB -0.614 18.569 19.000 0.305 0.000 0.821 119 A HN 0.923 nan 8.150 nan 0.000 0.457 120 D N -1.100 119.105 120.400 -0.326 0.000 2.309 120 D HA -0.098 4.541 4.640 -0.001 0.000 0.212 120 D C 1.525 177.504 176.300 -0.535 0.000 0.968 120 D CA 1.454 54.944 54.000 -0.850 0.000 0.882 120 D CB -0.717 39.409 40.800 -1.123 0.000 0.918 120 D HN 0.425 nan 8.370 nan 0.000 0.503 121 C N -0.435 118.613 119.300 -0.420 0.000 3.123 121 C HA 0.412 4.872 4.460 -0.001 0.000 0.399 121 C C 1.966 176.768 174.990 -0.313 0.000 1.320 121 C CA -0.481 58.312 59.018 -0.375 0.000 1.949 121 C CB 0.236 27.636 27.740 -0.566 0.000 2.692 121 C HN 0.338 nan 8.230 nan 0.000 0.623 122 I N 0.723 121.064 120.570 -0.383 0.000 4.147 122 I HA 0.223 4.393 4.170 -0.001 0.000 0.329 122 I C 1.893 177.738 176.117 -0.452 0.000 1.424 122 I CA 0.417 61.480 61.300 -0.394 0.000 1.127 122 I CB -0.054 37.669 38.000 -0.462 0.000 1.128 122 I HN 0.290 nan 8.210 nan 0.000 0.417 123 G N 0.612 109.210 108.800 -0.337 0.000 2.462 123 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.220 123 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.220 123 G C 1.286 176.177 174.900 -0.014 0.000 1.121 123 G CA 0.831 45.851 45.100 -0.133 0.000 0.758 123 G HN 0.520 nan 8.290 nan 0.000 0.559 124 G N -0.063 108.707 108.800 -0.049 0.000 3.605 124 G HA2 0.271 4.230 3.960 -0.001 0.000 0.277 124 G HA3 0.271 4.230 3.960 -0.001 0.000 0.277 124 G C 1.201 176.088 174.900 -0.022 0.000 1.093 124 G CA 0.114 45.208 45.100 -0.010 0.000 0.821 124 G HN 0.271 nan 8.290 nan 0.000 0.532 125 I N 0.821 121.367 120.570 -0.041 0.000 2.236 125 I HA -0.171 3.998 4.170 -0.001 0.000 0.249 125 I C 2.460 178.577 176.117 0.001 0.000 1.102 125 I CA 1.800 63.081 61.300 -0.031 0.000 1.365 125 I CB 0.032 38.015 38.000 -0.029 0.000 1.051 125 I HN 0.193 nan 8.210 nan 0.000 0.420 126 K N -0.518 119.899 120.400 0.029 0.000 2.032 126 K HA -0.192 4.128 4.320 -0.001 0.000 0.209 126 K C 2.010 178.619 176.600 0.014 0.000 1.048 126 K CA 2.220 58.526 56.287 0.031 0.000 0.927 126 K CB -0.365 32.166 32.500 0.051 0.000 0.712 126 K HN 0.409 nan 8.250 nan 0.000 0.441 127 T N 1.578 116.138 114.554 0.010 0.000 2.788 127 T HA -0.087 4.263 4.350 -0.001 0.000 0.268 127 T C 1.683 176.377 174.700 -0.011 0.000 1.044 127 T CA 1.296 63.396 62.100 0.000 0.000 1.139 127 T CB -0.129 68.738 68.868 -0.002 0.000 0.867 127 T HN 0.153 nan 8.240 nan 0.000 0.454 128 L N 0.495 121.708 121.223 -0.018 0.000 2.042 128 L HA -0.134 4.205 4.340 -0.001 0.000 0.210 128 L C 2.678 179.534 176.870 -0.023 0.000 1.076 128 L CA 1.489 56.313 54.840 -0.027 0.000 0.749 128 L CB -0.541 41.497 42.059 -0.036 0.000 0.893 128 L HN 0.225 nan 8.230 nan 0.000 0.432 129 K N 0.117 120.507 120.400 -0.017 0.000 2.097 129 K HA -0.146 4.173 4.320 -0.001 0.000 0.205 129 K C 1.964 178.558 176.600 -0.010 0.000 1.050 129 K CA 1.224 57.502 56.287 -0.015 0.000 0.938 129 K CB -0.078 32.417 32.500 -0.008 0.000 0.718 129 K HN 0.400 nan 8.250 nan 0.000 0.442 130 E N 0.614 120.810 120.200 -0.006 0.000 2.153 130 E HA -0.115 4.234 4.350 -0.001 0.000 0.194 130 E C 0.728 177.324 176.600 -0.007 0.000 0.988 130 E CA 0.802 57.200 56.400 -0.004 0.000 0.811 130 E CB 0.114 29.814 29.700 -0.001 0.000 0.746 130 E HN 0.224 nan 8.360 nan 0.000 0.466 134 I N 1.943 122.498 120.570 -0.026 0.000 2.395 134 I HA 0.275 4.444 4.170 -0.001 0.000 0.289 134 I C 0.071 176.156 176.117 -0.053 0.000 1.023 134 I CA -0.775 60.507 61.300 -0.030 0.000 1.350 134 I CB 1.261 39.241 38.000 -0.032 0.000 1.409 134 I HN -0.193 nan 8.210 nan 0.000 0.507 135 K N 5.923 126.282 120.400 -0.068 0.000 2.378 135 K HA 0.299 4.619 4.320 -0.001 0.000 0.288 135 K C -0.195 176.272 176.600 -0.223 0.000 1.057 135 K CA -0.120 56.059 56.287 -0.181 0.000 0.971 135 K CB 0.858 33.212 32.500 -0.243 0.000 0.975 135 K HN 0.658 nan 8.250 nan 0.000 0.475 136 A N 5.922 128.621 122.820 -0.203 0.000 2.736 136 A HA 0.180 4.499 4.320 -0.001 0.000 0.335 136 A C -0.223 177.282 177.584 -0.131 0.000 1.446 136 A CA -0.677 51.288 52.037 -0.120 0.000 1.028 136 A CB -0.216 18.741 19.000 -0.072 0.000 1.154 136 A HN 0.601 nan 8.150 nan 0.000 0.507 137 H N 1.521 120.603 119.070 0.021 0.000 2.790 137 H HA 0.425 4.980 4.556 -0.001 0.000 0.358 137 H C 0.575 175.913 175.328 0.016 0.000 1.103 137 H CA 1.311 57.379 56.048 0.033 0.000 1.426 137 H CB 1.135 30.939 29.762 0.071 0.000 1.424 137 H HN 0.823 nan 8.280 nan 0.000 0.599 138 S N 0.646 116.422 115.700 0.127 0.000 2.627 138 S HA 0.206 4.676 4.470 -0.001 0.000 0.268 138 S C -0.231 174.393 174.600 0.039 0.000 1.130 138 S CA -0.769 57.468 58.200 0.062 0.000 0.819 138 S CB 1.023 64.232 63.200 0.015 0.000 1.100 138 S HN 0.707 nan 8.310 nan 0.000 0.465 139 T N -0.712 113.843 114.554 0.002 0.000 2.788 139 T HA 0.676 5.025 4.350 -0.001 0.000 0.287 139 T C 1.659 176.332 174.700 -0.045 0.000 1.007 139 T CA -0.203 61.876 62.100 -0.035 0.000 1.005 139 T CB 0.501 69.306 68.868 -0.104 0.000 1.012 139 T HN 1.517 nan 8.240 nan 0.000 0.530 140 A N 0.516 123.301 122.820 -0.059 0.000 1.930 140 A HA 0.054 4.373 4.320 -0.001 0.000 0.217 140 A C 2.143 179.688 177.584 -0.065 0.000 1.175 140 A CA 1.352 53.358 52.037 -0.051 0.000 0.627 140 A CB -0.987 17.983 19.000 -0.050 0.000 0.815 140 A HN 0.821 nan 8.150 nan 0.000 0.443 141 L N -0.228 120.930 121.223 -0.107 0.000 2.046 141 L HA -0.110 4.229 4.340 -0.001 0.000 0.208 141 L C 2.393 179.216 176.870 -0.078 0.000 1.077 141 L CA 2.812 57.584 54.840 -0.113 0.000 0.747 141 L CB -1.090 40.852 42.059 -0.196 0.000 0.896 141 L HN 0.338 nan 8.230 nan 0.000 0.432 142 T N -0.036 114.471 114.554 -0.078 0.000 2.788 142 T HA -0.163 4.186 4.350 -0.001 0.000 0.268 142 T C 1.916 176.603 174.700 -0.023 0.000 1.044 142 T CA 1.323 63.395 62.100 -0.045 0.000 1.139 142 T CB -0.522 68.323 68.868 -0.038 0.000 0.867 142 T HN 0.557 nan 8.240 nan 0.000 0.454 143 A N 2.228 125.035 122.820 -0.022 0.000 1.883 143 A HA -0.196 4.124 4.320 -0.001 0.000 0.217 143 A C 2.234 179.822 177.584 0.006 0.000 1.186 143 A CA 1.964 53.997 52.037 -0.007 0.000 0.624 143 A CB -0.589 18.404 19.000 -0.010 0.000 0.822 143 A HN 0.784 nan 8.150 nan 0.000 0.444 144 E N -0.072 120.126 120.200 -0.003 0.000 2.152 144 E HA -0.096 4.253 4.350 -0.001 0.000 0.192 144 E C 1.905 178.518 176.600 0.022 0.000 0.983 144 E CA 1.025 57.428 56.400 0.006 0.000 0.818 144 E CB -0.462 29.234 29.700 -0.006 0.000 0.758 144 E HN 0.582 nan 8.360 nan 0.000 0.467 145 L N 1.016 122.251 121.223 0.021 0.000 2.056 145 L HA -0.103 4.236 4.340 -0.001 0.000 0.207 145 L C 2.830 179.754 176.870 0.090 0.000 1.078 145 L CA 0.998 55.865 54.840 0.046 0.000 0.749 145 L CB -0.568 41.509 42.059 0.030 0.000 0.901 145 L HN 0.253 nan 8.230 nan 0.000 0.433 146 A N 0.415 123.288 122.820 0.088 0.000 1.883 146 A HA -0.293 4.027 4.320 -0.001 0.000 0.217 146 A C 2.303 179.992 177.584 0.175 0.000 1.186 146 A CA 2.257 54.391 52.037 0.160 0.000 0.624 146 A CB -0.466 18.587 19.000 0.089 0.000 0.822 146 A HN 0.234 nan 8.150 nan 0.000 0.444 147 K N 0.869 121.326 120.400 0.095 0.000 2.026 147 K HA -0.175 4.145 4.320 -0.001 0.000 0.208 147 K C 1.950 178.577 176.600 0.045 0.000 1.048 147 K CA 2.210 58.536 56.287 0.065 0.000 0.929 147 K CB -0.347 32.176 32.500 0.038 0.000 0.713 147 K HN 0.628 nan 8.250 nan 0.000 0.439 148 K N -0.853 119.574 120.400 0.044 0.000 2.504 148 K HA -0.002 4.317 4.320 -0.001 0.000 0.195 148 K C 0.680 177.297 176.600 0.028 0.000 1.036 148 K CA 1.159 57.464 56.287 0.029 0.000 0.984 148 K CB 0.006 32.523 32.500 0.030 0.000 0.788 148 K HN -0.025 nan 8.250 nan 0.000 0.488 149 N N 1.062 119.796 118.700 0.056 0.000 2.268 149 N HA 0.121 4.861 4.740 -0.001 0.000 0.204 149 N C 0.113 175.534 175.510 -0.149 0.000 1.124 149 N CA 0.864 53.937 53.050 0.038 0.000 0.838 149 N CB 0.960 39.572 38.487 0.208 0.000 0.994 149 N HN 0.511 nan 8.380 nan 0.000 0.489 168 E N 0.886 121.208 120.200 0.203 0.000 2.373 168 E HA 0.167 4.516 4.350 -0.001 0.000 0.263 168 E C -0.866 175.784 176.600 0.083 0.000 1.073 168 E CA -0.500 55.960 56.400 0.101 0.000 0.894 168 E CB 0.758 30.500 29.700 0.071 0.000 1.008 168 E HN 0.378 nan 8.360 nan 0.000 0.420 169 E N 3.359 123.587 120.200 0.047 0.000 2.259 169 E HA 0.114 4.463 4.350 -0.001 0.000 0.281 169 E C -2.021 174.582 176.600 0.004 0.000 1.037 169 E CA -1.776 54.640 56.400 0.027 0.000 0.854 169 E CB 0.777 30.487 29.700 0.018 0.000 1.051 169 E HN 0.257 nan 8.360 nan 0.000 0.409 170 P HA 0.047 nan 4.420 nan 0.000 0.279 170 P C 0.747 178.031 177.300 -0.027 0.000 1.282 170 P CA -0.233 62.851 63.100 -0.027 0.000 0.788 170 P CB 0.890 32.573 31.700 -0.029 0.000 1.139 171 L N -0.982 120.214 121.223 -0.045 0.000 2.083 171 L HA -0.053 4.287 4.340 -0.001 0.000 0.209 171 L C 1.711 178.574 176.870 -0.011 0.000 1.083 171 L CA 1.556 56.372 54.840 -0.039 0.000 0.752 171 L CB -1.426 40.586 42.059 -0.078 0.000 0.899 171 L HN 0.724 nan 8.230 nan 0.000 0.433 172 G N 0.656 109.457 108.800 0.002 0.000 2.246 172 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.273 172 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.273 172 G C 0.463 175.372 174.900 0.016 0.000 1.055 172 G CA 0.616 45.718 45.100 0.003 0.000 0.851 172 G HN 0.625 nan 8.290 nan 0.000 0.500 173 D N -0.861 119.567 120.400 0.047 0.000 2.327 173 D HA 0.042 4.681 4.640 -0.001 0.000 0.205 173 D C 1.451 177.794 176.300 0.071 0.000 0.989 173 D CA -0.071 53.969 54.000 0.067 0.000 0.873 173 D CB 0.028 40.896 40.800 0.113 0.000 0.955 173 D HN 0.516 nan 8.370 nan 0.000 0.515 174 L N 1.244 122.514 121.223 0.078 0.000 2.439 174 L HA 0.146 4.486 4.340 -0.001 0.000 0.269 174 L C 0.766 177.656 176.870 0.034 0.000 1.179 174 L CA -0.224 54.656 54.840 0.066 0.000 0.828 174 L CB 0.659 42.765 42.059 0.078 0.000 1.106 174 L HN -0.100 nan 8.230 nan 0.000 0.467 175 Q N 0.161 119.987 119.800 0.042 0.000 2.252 175 Q HA 0.228 4.568 4.340 -0.001 0.000 0.256 175 Q C 1.237 177.272 176.000 0.058 0.000 1.020 175 Q CA -0.097 55.725 55.803 0.032 0.000 0.913 175 Q CB 1.186 29.947 28.738 0.039 0.000 1.286 175 Q HN 0.801 nan 8.270 nan 0.000 0.480 176 T N -2.769 111.820 114.554 0.059 0.000 2.760 176 T HA -0.082 4.268 4.350 -0.001 0.000 0.269 176 T C 0.862 175.691 174.700 0.214 0.000 1.047 176 T CA 1.081 63.257 62.100 0.126 0.000 1.139 176 T CB -0.096 68.857 68.868 0.142 0.000 0.855 176 T HN 0.240 nan 8.240 nan 0.000 0.471 177 V N 1.304 121.332 119.914 0.190 0.000 2.482 177 V HA 0.525 4.644 4.120 -0.001 0.000 0.295 177 V C -0.607 175.572 176.094 0.142 0.000 1.026 177 V CA -0.780 61.654 62.300 0.223 0.000 0.856 177 V CB 1.934 33.873 31.823 0.192 0.000 1.001 177 V HN 0.392 nan 8.190 nan 0.000 0.424 178 T N 4.207 118.848 114.554 0.145 0.000 2.881 178 T HA 0.512 4.862 4.350 -0.001 0.000 0.290 178 T C -0.667 174.087 174.700 0.091 0.000 1.000 178 T CA -0.641 61.515 62.100 0.093 0.000 0.978 178 T CB 1.413 70.325 68.868 0.074 0.000 0.997 178 T HN 0.635 nan 8.240 nan 0.000 0.443 179 N N 2.114 120.845 118.700 0.051 0.000 2.372 179 N HA 0.692 5.432 4.740 -0.001 0.000 0.285 179 N C -1.304 174.184 175.510 -0.037 0.000 1.008 179 N CA -0.595 52.480 53.050 0.041 0.000 0.880 179 N CB 1.504 40.019 38.487 0.048 0.000 1.239 179 N HN 0.408 nan 8.380 nan 0.000 0.484 180 L N 1.163 122.339 121.223 -0.077 0.000 2.386 180 L HA 0.521 4.860 4.340 -0.001 0.000 0.271 180 L C -0.216 176.466 176.870 -0.314 0.000 0.993 180 L CA -0.775 53.894 54.840 -0.285 0.000 0.819 180 L CB 2.155 43.945 42.059 -0.449 0.000 1.294 180 L HN 0.354 nan 8.230 nan 0.000 0.414 181 K N 2.796 122.971 120.400 -0.376 0.000 2.449 181 K HA 0.414 4.734 4.320 -0.001 0.000 0.257 181 K C -1.096 175.311 176.600 -0.322 0.000 0.989 181 K CA -0.522 55.631 56.287 -0.224 0.000 0.916 181 K CB 0.602 33.038 32.500 -0.107 0.000 1.136 181 K HN 0.334 nan 8.250 nan 0.000 0.439 182 F N 4.023 123.966 119.950 -0.011 0.000 2.626 182 F HA 0.191 4.717 4.527 -0.001 0.000 0.353 182 F C 1.443 177.240 175.800 -0.005 0.000 1.230 182 F CA 0.707 58.701 58.000 -0.011 0.000 1.298 182 F CB 0.253 39.241 39.000 -0.020 0.000 1.670 182 F HN 0.997 nan 8.300 nan 0.000 0.633 183 G N 2.428 111.269 108.800 0.067 0.000 2.950 183 G HA2 -0.477 3.482 3.960 -0.001 0.000 0.299 183 G HA3 -0.477 3.482 3.960 -0.001 0.000 0.299 183 G C 1.173 176.100 174.900 0.044 0.000 1.310 183 G CA 0.655 45.787 45.100 0.054 0.000 0.994 183 G HN 0.560 nan 8.290 nan 0.000 0.575 184 N N 0.160 118.898 118.700 0.063 0.000 2.388 184 N HA 0.422 5.161 4.740 -0.001 0.000 0.176 184 N C 1.085 176.639 175.510 0.072 0.000 1.062 184 N CA 1.133 54.214 53.050 0.050 0.000 0.895 184 N CB 0.104 38.618 38.487 0.045 0.000 1.018 184 N HN 0.637 nan 8.380 nan 0.000 0.456 185 M N 1.644 121.316 119.600 0.120 0.000 2.105 185 M HA 0.242 4.722 4.480 -0.001 0.000 0.350 185 M C -0.857 175.546 176.300 0.172 0.000 1.308 185 M CA -0.238 55.157 55.300 0.157 0.000 1.108 185 M CB 0.540 33.236 32.600 0.161 0.000 1.622 185 M HN -0.092 nan 8.290 nan 0.000 0.468 186 K N 4.008 124.479 120.400 0.119 0.000 2.227 186 K HA 0.575 4.895 4.320 -0.001 0.000 0.280 186 K C -1.316 175.351 176.600 0.112 0.000 1.041 186 K CA -0.532 55.807 56.287 0.088 0.000 0.905 186 K CB 1.143 33.669 32.500 0.043 0.000 1.068 186 K HN 0.513 nan 8.250 nan 0.000 0.470 187 V N 2.846 122.843 119.914 0.139 0.000 2.588 187 V HA 0.270 4.389 4.120 -0.001 0.000 0.304 187 V C -0.544 175.639 176.094 0.149 0.000 1.042 187 V CA -0.831 61.563 62.300 0.157 0.000 0.877 187 V CB 1.793 33.777 31.823 0.268 0.000 0.996 187 V HN 0.793 nan 8.190 nan 0.000 0.425 188 E N 2.763 123.075 120.200 0.187 0.000 2.222 188 E HA 0.709 5.058 4.350 -0.001 0.000 0.267 188 E C -0.789 175.963 176.600 0.254 0.000 0.884 188 E CA -0.506 56.032 56.400 0.230 0.000 0.764 188 E CB 2.175 32.070 29.700 0.326 0.000 1.169 188 E HN 0.806 nan 8.360 nan 0.000 0.413 189 T N 1.150 115.847 114.554 0.239 0.000 2.856 189 T HA 0.613 4.962 4.350 -0.001 0.000 0.283 189 T C -0.908 174.006 174.700 0.356 0.000 1.008 189 T CA -0.747 61.506 62.100 0.255 0.000 0.997 189 T CB 0.892 69.866 68.868 0.176 0.000 0.992 189 T HN 0.359 nan 8.240 nan 0.000 0.454 190 F N 3.482 123.537 119.950 0.176 0.000 2.557 190 F HA 0.541 5.068 4.527 -0.001 0.000 0.316 190 F C -1.829 174.063 175.800 0.154 0.000 1.141 190 F CA -2.084 56.011 58.000 0.158 0.000 0.922 190 F CB 1.634 40.742 39.000 0.180 0.000 1.194 190 F HN 0.789 nan 8.300 nan 0.000 0.443 191 Y N 9.634 129.651 120.300 -0.471 0.000 2.477 191 Y HA 0.444 4.994 4.550 -0.001 0.000 0.349 191 Y C -1.865 173.403 175.900 -1.053 0.000 0.977 191 Y CA -2.755 55.025 58.100 -0.534 0.000 1.214 191 Y CB 1.026 39.317 38.460 -0.281 0.000 1.124 191 Y HN 0.466 nan 8.280 nan 0.000 0.521 192 P HA 0.249 nan 4.420 nan 0.000 0.240 192 P C 0.155 176.917 177.300 -0.896 0.000 1.190 192 P CA 1.226 63.635 63.100 -1.153 0.000 0.781 192 P CB 0.767 32.115 31.700 -0.586 0.000 0.931 193 G N -0.043 107.914 108.800 -1.406 0.000 2.354 193 G HA2 -0.054 3.906 3.960 -0.001 0.000 0.582 193 G HA3 -0.054 3.906 3.960 -0.001 0.000 0.582 193 G C -1.483 173.015 174.900 -0.670 0.000 1.316 193 G CA -1.007 43.523 45.100 -0.952 0.000 0.995 193 G HN 0.053 nan 8.290 nan 0.000 0.573 194 K N -0.047 120.142 120.400 -0.352 0.000 2.295 194 K HA 0.558 4.877 4.320 -0.001 0.000 0.270 194 K C 0.982 177.437 176.600 -0.241 0.000 1.011 194 K CA 0.522 56.622 56.287 -0.312 0.000 0.953 194 K CB 1.340 33.488 32.500 -0.587 0.000 0.956 194 K HN 1.098 nan 8.250 nan 0.000 0.477 195 G N 0.191 108.815 108.800 -0.293 0.000 3.507 195 G HA2 -0.126 3.834 3.960 -0.001 0.000 0.162 195 G HA3 -0.126 3.834 3.960 -0.001 0.000 0.162 195 G C 0.512 174.889 174.900 -0.871 0.000 1.230 195 G CA -0.125 44.617 45.100 -0.596 0.000 1.412 195 G HN 0.717 nan 8.290 nan 0.000 0.723 196 H N 1.291 119.471 119.070 -1.484 0.000 2.352 196 H HA 0.102 4.658 4.556 -0.001 0.000 0.299 196 H C 1.243 176.303 175.328 -0.447 0.000 1.097 196 H CA 2.586 57.941 56.048 -1.155 0.000 1.311 196 H CB -0.130 29.113 29.762 -0.865 0.000 1.377 196 H HN 0.588 nan 8.280 nan 0.000 0.504 197 T N -2.937 111.344 114.554 -0.454 0.000 2.865 197 T HA 0.192 4.542 4.350 -0.001 0.000 0.294 197 T C 0.865 175.514 174.700 -0.085 0.000 1.119 197 T CA -0.334 61.609 62.100 -0.262 0.000 1.007 197 T CB 1.733 70.399 68.868 -0.337 0.000 1.225 197 T HN 0.467 nan 8.240 nan 0.000 0.515 198 E N 0.355 120.568 120.200 0.021 0.000 2.347 198 E HA -0.095 4.255 4.350 -0.001 0.000 0.196 198 E C 0.824 177.389 176.600 -0.058 0.000 1.008 198 E CA 1.162 57.467 56.400 -0.159 0.000 0.852 198 E CB -0.131 29.472 29.700 -0.161 0.000 0.783 198 E HN 0.733 nan 8.360 nan 0.000 0.505 199 D N 1.279 121.657 120.400 -0.036 0.000 2.433 199 D HA -0.098 4.542 4.640 -0.001 0.000 0.211 199 D C -0.136 176.208 176.300 0.073 0.000 1.114 199 D CA -0.417 53.562 54.000 -0.035 0.000 0.837 199 D CB -0.796 39.955 40.800 -0.081 0.000 0.984 199 D HN 0.337 nan 8.370 nan 0.000 0.505 200 N N 1.756 120.482 118.700 0.043 0.000 2.357 200 N HA 0.041 4.780 4.740 -0.001 0.000 0.257 200 N C 0.443 176.004 175.510 0.086 0.000 1.250 200 N CA 0.004 53.063 53.050 0.015 0.000 0.862 200 N CB 0.702 39.098 38.487 -0.152 0.000 1.066 200 N HN 0.317 nan 8.380 nan 0.000 0.468 201 I N -1.746 118.879 120.570 0.092 0.000 3.002 201 I HA 0.675 4.844 4.170 -0.001 0.000 0.310 201 I C -0.242 175.929 176.117 0.090 0.000 1.087 201 I CA -1.409 59.948 61.300 0.096 0.000 1.017 201 I CB 1.937 40.017 38.000 0.133 0.000 1.226 201 I HN 0.408 nan 8.210 nan 0.000 0.443 202 V N 1.861 121.853 119.914 0.130 0.000 2.919 202 V HA 0.788 4.907 4.120 -0.001 0.000 0.316 202 V C -0.478 175.744 176.094 0.214 0.000 1.077 202 V CA -0.676 61.725 62.300 0.169 0.000 0.977 202 V CB 1.657 33.612 31.823 0.220 0.000 1.039 202 V HN 0.647 nan 8.190 nan 0.000 0.441 203 V N 2.952 122.972 119.914 0.177 0.000 2.555 203 V HA 0.523 4.642 4.120 -0.001 0.000 0.302 203 V C -0.771 175.438 176.094 0.192 0.000 1.038 203 V CA -0.367 62.037 62.300 0.174 0.000 0.887 203 V CB 1.782 33.667 31.823 0.103 0.000 0.991 203 V HN 1.064 nan 8.190 nan 0.000 0.434 204 W N 6.194 127.449 121.300 -0.074 0.000 2.739 204 W HA 0.717 5.377 4.660 -0.001 0.000 0.331 204 W C -1.978 174.484 176.519 -0.094 0.000 1.049 204 W CA -0.650 56.563 57.345 -0.220 0.000 1.234 204 W CB 1.737 30.852 29.460 -0.575 0.000 1.404 204 W HN 0.465 nan 8.180 nan 0.000 0.477 210 Q N -0.296 119.373 119.800 -0.217 0.000 2.378 210 Q HA 0.098 4.437 4.340 -0.001 0.000 0.205 210 Q C 0.019 175.694 176.000 -0.542 0.000 0.954 210 Q CA 0.944 56.538 55.803 -0.350 0.000 0.901 210 Q CB 0.010 28.491 28.738 -0.429 0.000 0.981 210 Q HN 0.473 nan 8.270 nan 0.000 0.483 216 I N 1.770 121.911 120.570 -0.714 0.000 2.336 216 I HA 0.360 4.529 4.170 -0.001 0.000 0.292 216 I C -0.706 175.251 176.117 -0.265 0.000 0.991 216 I CA -0.733 60.362 61.300 -0.341 0.000 1.227 216 I CB 1.504 39.352 38.000 -0.253 0.000 1.366 216 I HN 0.007 nan 8.210 nan 0.000 0.466 217 L N 8.142 129.396 121.223 0.051 0.000 2.313 217 L HA 0.470 4.810 4.340 -0.001 0.000 0.283 217 L C -0.701 176.225 176.870 0.093 0.000 1.013 217 L CA -0.359 54.603 54.840 0.202 0.000 0.816 217 L CB 1.674 43.926 42.059 0.321 0.000 1.236 217 L HN 0.288 nan 8.230 nan 0.000 0.419 218 V N 6.223 126.185 119.914 0.080 0.000 2.284 218 V HA 0.306 4.426 4.120 -0.001 0.000 0.260 218 V C 1.267 177.406 176.094 0.075 0.000 1.084 218 V CA 0.276 62.604 62.300 0.046 0.000 0.894 218 V CB 0.423 32.261 31.823 0.025 0.000 1.119 218 V HN 0.992 nan 8.190 nan 0.000 0.484 219 G N 3.027 111.870 108.800 0.071 0.000 2.572 219 G HA2 0.351 4.311 3.960 -0.001 0.000 0.216 219 G HA3 0.351 4.311 3.960 -0.001 0.000 0.216 219 G C 0.931 175.855 174.900 0.041 0.000 1.133 219 G CA 0.564 45.711 45.100 0.079 0.000 0.791 219 G HN 1.198 nan 8.290 nan 0.000 0.538 223 V N 1.715 121.722 119.914 0.154 0.000 2.604 223 V HA 0.601 4.721 4.120 -0.001 0.000 0.305 223 V C -0.413 175.702 176.094 0.034 0.000 1.043 223 V CA -0.782 61.589 62.300 0.120 0.000 0.888 223 V CB 1.844 33.716 31.823 0.082 0.000 0.995 223 V HN -0.052 nan 8.190 nan 0.000 0.429 224 K N 1.911 122.326 120.400 0.026 0.000 2.118 224 K HA 0.567 4.886 4.320 -0.001 0.000 0.254 224 K C 0.308 176.923 176.600 0.024 0.000 0.961 224 K CA -0.386 55.885 56.287 -0.026 0.000 0.876 224 K CB 1.876 34.371 32.500 -0.008 0.000 1.077 224 K HN 0.857 nan 8.250 nan 0.000 0.440 225 S N -0.518 115.161 115.700 -0.035 0.000 2.589 225 S HA -0.025 4.445 4.470 -0.001 0.000 0.265 225 S C 1.392 176.009 174.600 0.029 0.000 1.342 225 S CA 0.023 58.220 58.200 -0.006 0.000 1.005 225 S CB 0.842 64.027 63.200 -0.025 0.000 0.909 225 S HN 0.608 nan 8.310 nan 0.000 0.555 226 T N 0.786 115.303 114.554 -0.061 0.000 2.737 226 T HA -0.158 4.191 4.350 -0.001 0.000 0.269 226 T C 1.799 176.294 174.700 -0.341 0.000 1.040 226 T CA 2.107 64.064 62.100 -0.238 0.000 1.142 226 T CB -0.956 67.818 68.868 -0.156 0.000 0.861 226 T HN 0.911 nan 8.240 nan 0.000 0.456 227 S N -0.029 115.597 115.700 -0.124 0.000 2.575 227 S HA 0.564 5.034 4.470 -0.001 0.000 0.215 227 S C 0.846 175.471 174.600 0.042 0.000 0.966 227 S CA 0.173 58.336 58.200 -0.063 0.000 0.911 227 S CB -0.133 63.056 63.200 -0.019 0.000 0.780 227 S HN 0.594 nan 8.310 nan 0.000 0.514 228 A N 1.606 124.493 122.820 0.113 0.000 2.498 228 A HA 0.426 4.746 4.320 -0.001 0.000 0.239 228 A C 0.853 178.578 177.584 0.235 0.000 1.068 228 A CA -0.169 51.972 52.037 0.173 0.000 0.766 228 A CB 0.245 19.331 19.000 0.144 0.000 1.003 228 A HN 0.542 nan 8.150 nan 0.000 0.497 229 K N 0.340 120.819 120.400 0.131 0.000 2.440 229 K HA 0.119 4.438 4.320 -0.001 0.000 0.207 229 K C -0.537 176.085 176.600 0.036 0.000 1.112 229 K CA -0.123 56.214 56.287 0.084 0.000 1.036 229 K CB 0.679 33.221 32.500 0.070 0.000 0.935 229 K HN 0.771 nan 8.250 nan 0.000 0.564 230 D N 0.594 121.029 120.400 0.058 0.000 2.350 230 D HA 0.219 4.858 4.640 -0.001 0.000 0.245 230 D C 0.611 176.946 176.300 0.058 0.000 1.036 230 D CA -0.381 53.653 54.000 0.056 0.000 0.848 230 D CB 2.002 42.856 40.800 0.091 0.000 1.307 230 D HN -0.101 nan 8.370 nan 0.000 0.469 231 L N 2.241 123.488 121.223 0.041 0.000 2.418 231 L HA 0.217 4.556 4.340 -0.001 0.000 0.218 231 L C 1.515 178.535 176.870 0.251 0.000 1.125 231 L CA 0.669 55.547 54.840 0.063 0.000 0.835 231 L CB -0.432 41.602 42.059 -0.041 0.000 0.953 231 L HN 0.730 nan 8.230 nan 0.000 0.454 232 G N 0.419 109.352 108.800 0.222 0.000 2.587 232 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.212 232 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.212 232 G C -0.309 174.751 174.900 0.266 0.000 1.327 232 G CA -0.363 44.898 45.100 0.267 0.000 0.898 232 G HN 0.206 nan 8.290 nan 0.000 0.551 233 N N 0.609 119.482 118.700 0.288 0.000 2.438 233 N HA 0.225 4.965 4.740 -0.001 0.000 0.267 233 N C 1.406 177.046 175.510 0.217 0.000 1.222 233 N CA 0.748 53.928 53.050 0.217 0.000 0.930 233 N CB 1.039 39.639 38.487 0.189 0.000 1.083 233 N HN 1.462 nan 8.380 nan 0.000 0.476 234 V N 1.640 121.649 119.914 0.157 0.000 3.427 234 V HA 0.340 4.459 4.120 -0.001 0.000 0.305 234 V C 1.870 177.986 176.094 0.036 0.000 1.412 234 V CA 0.390 62.770 62.300 0.132 0.000 1.086 234 V CB -0.427 31.502 31.823 0.176 0.000 0.964 234 V HN 0.534 nan 8.190 nan 0.000 0.439 235 A N 1.010 123.848 122.820 0.030 0.000 1.948 235 A HA -0.197 4.123 4.320 -0.001 0.000 0.220 235 A C 1.639 179.198 177.584 -0.042 0.000 1.177 235 A CA 2.339 54.374 52.037 -0.002 0.000 0.636 235 A CB -0.435 18.573 19.000 0.013 0.000 0.815 235 A HN 0.591 nan 8.150 nan 0.000 0.449 236 D N -0.936 119.445 120.400 -0.031 0.000 2.424 236 D HA 0.457 5.096 4.640 -0.001 0.000 0.220 236 D C 0.374 176.591 176.300 -0.139 0.000 1.150 236 D CA 0.595 54.560 54.000 -0.057 0.000 0.831 236 D CB 0.271 41.112 40.800 0.069 0.000 0.981 236 D HN 0.436 nan 8.370 nan 0.000 0.500 237 A N 0.107 122.830 122.820 -0.160 0.000 2.256 237 A HA 0.545 4.865 4.320 -0.001 0.000 0.318 237 A C -0.978 176.465 177.584 -0.235 0.000 1.103 237 A CA -0.400 51.568 52.037 -0.115 0.000 0.860 237 A CB 0.641 19.662 19.000 0.035 0.000 1.182 237 A HN 0.078 nan 8.150 nan 0.000 0.501 238 Y N 1.215 121.515 120.300 -0.000 0.000 2.748 238 Y HA 0.295 4.845 4.550 -0.001 0.000 0.359 238 Y C 1.168 177.166 175.900 0.163 0.000 1.030 238 Y CA -0.587 57.543 58.100 0.049 0.000 1.169 238 Y CB 0.682 39.142 38.460 0.000 0.000 1.127 238 Y HN 0.309 nan 8.280 nan 0.000 0.644 239 V N 0.573 120.652 119.914 0.275 0.000 2.278 239 V HA -0.391 3.728 4.120 -0.001 0.000 0.251 239 V C 2.158 178.401 176.094 0.249 0.000 1.062 239 V CA 2.565 65.060 62.300 0.326 0.000 1.038 239 V CB -0.319 31.611 31.823 0.178 0.000 0.646 239 V HN 0.663 nan 8.190 nan 0.000 0.447 240 N N 0.103 118.908 118.700 0.175 0.000 2.120 240 N HA -0.177 4.563 4.740 -0.001 0.000 0.188 240 N C 1.830 177.429 175.510 0.149 0.000 1.024 240 N CA 1.691 54.819 53.050 0.130 0.000 0.852 240 N CB -0.145 38.400 38.487 0.097 0.000 1.003 240 N HN 0.586 nan 8.380 nan 0.000 0.424 241 E N -1.264 119.047 120.200 0.186 0.000 2.285 241 E HA -0.132 4.217 4.350 -0.001 0.000 0.194 241 E C 1.165 177.875 176.600 0.184 0.000 0.997 241 E CA -0.004 56.480 56.400 0.139 0.000 0.845 241 E CB -0.121 29.635 29.700 0.093 0.000 0.782 241 E HN 0.464 nan 8.360 nan 0.000 0.491 242 W N 1.716 123.036 121.300 0.035 0.000 2.304 242 W HA -0.243 4.416 4.660 -0.001 0.000 0.315 242 W C 2.077 178.590 176.519 -0.010 0.000 1.233 242 W CA 1.766 59.120 57.345 0.017 0.000 1.261 242 W CB -0.685 28.798 29.460 0.039 0.000 1.150 242 W HN -0.008 nan 8.180 nan 0.000 0.494 243 S N -0.207 115.640 115.700 0.245 0.000 2.359 243 S HA -0.199 4.271 4.470 -0.001 0.000 0.224 243 S C 1.753 176.407 174.600 0.089 0.000 1.035 243 S CA 2.286 60.546 58.200 0.101 0.000 1.018 243 S CB -0.818 62.397 63.200 0.025 0.000 0.876 243 S HN 0.270 nan 8.310 nan 0.000 0.448 244 T N 2.092 116.690 114.554 0.074 0.000 2.720 244 T HA -0.076 4.274 4.350 -0.001 0.000 0.268 244 T C 2.144 176.856 174.700 0.019 0.000 1.037 244 T CA 1.503 63.623 62.100 0.033 0.000 1.144 244 T CB -0.406 68.471 68.868 0.016 0.000 0.864 244 T HN 0.345 nan 8.240 nan 0.000 0.444 245 S N 1.125 116.837 115.700 0.020 0.000 2.368 245 S HA 0.004 4.474 4.470 -0.001 0.000 0.225 245 S C 2.044 176.659 174.600 0.025 0.000 1.030 245 S CA 0.916 59.089 58.200 -0.045 0.000 0.999 245 S CB -0.408 62.727 63.200 -0.108 0.000 0.844 245 S HN 0.433 nan 8.310 nan 0.000 0.459 246 I N 1.524 122.161 120.570 0.111 0.000 2.286 246 I HA -0.144 4.026 4.170 -0.001 0.000 0.248 246 I C 2.547 178.706 176.117 0.071 0.000 1.115 246 I CA 1.000 62.371 61.300 0.118 0.000 1.392 246 I CB -0.316 37.770 38.000 0.142 0.000 1.065 246 I HN 0.205 nan 8.210 nan 0.000 0.418 247 E N 0.883 121.111 120.200 0.047 0.000 2.110 247 E HA -0.188 4.161 4.350 -0.001 0.000 0.193 247 E C 1.854 178.462 176.600 0.013 0.000 0.988 247 E CA 1.026 57.439 56.400 0.022 0.000 0.804 247 E CB -0.424 29.283 29.700 0.012 0.000 0.745 247 E HN 0.493 nan 8.360 nan 0.000 0.458 248 N N 0.467 119.183 118.700 0.026 0.000 2.166 248 N HA -0.119 4.621 4.740 -0.001 0.000 0.186 248 N C 2.015 177.568 175.510 0.073 0.000 1.019 248 N CA 0.777 53.858 53.050 0.052 0.000 0.856 248 N CB -0.359 38.172 38.487 0.073 0.000 0.993 248 N HN 0.014 nan 8.380 nan 0.000 0.426 249 V N 1.532 121.518 119.914 0.119 0.000 2.307 249 V HA -0.142 3.977 4.120 -0.001 0.000 0.245 249 V C 2.397 178.473 176.094 -0.030 0.000 1.045 249 V CA 1.091 63.461 62.300 0.116 0.000 1.024 249 V CB -0.526 31.416 31.823 0.198 0.000 0.651 249 V HN 0.216 nan 8.190 nan 0.000 0.449 250 L N -0.498 120.725 121.223 0.000 0.000 2.079 250 L HA -0.223 4.117 4.340 -0.001 0.000 0.210 250 L C 2.553 179.370 176.870 -0.089 0.000 1.081 250 L CA 1.722 56.550 54.840 -0.021 0.000 0.752 250 L CB -0.535 41.526 42.059 0.002 0.000 0.896 250 L HN 0.300 nan 8.230 nan 0.000 0.433 251 K N -0.675 119.655 120.400 -0.117 0.000 2.155 251 K HA -0.133 4.186 4.320 -0.001 0.000 0.203 251 K C 2.256 178.687 176.600 -0.283 0.000 1.052 251 K CA 0.743 56.938 56.287 -0.153 0.000 0.948 251 K CB -0.021 32.410 32.500 -0.116 0.000 0.728 251 K HN 0.168 nan 8.250 nan 0.000 0.448 252 R N 0.106 120.320 120.500 -0.477 0.000 2.073 252 R HA -0.048 4.292 4.340 -0.001 0.000 0.229 252 R C -0.107 175.629 176.300 -0.940 0.000 1.120 252 R CA 1.050 56.638 56.100 -0.854 0.000 0.967 252 R CB 0.229 29.664 30.300 -1.441 0.000 0.862 252 R HN 0.028 nan 8.270 nan 0.000 0.436 253 Y N 0.425 120.435 120.300 -0.484 0.000 2.417 253 Y HA 0.340 4.890 4.550 -0.001 0.000 0.336 253 Y C 0.680 176.402 175.900 -0.297 0.000 0.961 253 Y CA -1.032 56.702 58.100 -0.610 0.000 1.215 253 Y CB 1.386 39.121 38.460 -1.208 0.000 1.120 253 Y HN -0.161 nan 8.280 nan 0.000 0.499 254 R N 0.925 121.395 120.500 -0.050 0.000 2.066 254 R HA 0.069 4.408 4.340 -0.001 0.000 0.224 254 R C -0.287 176.056 176.300 0.072 0.000 1.122 254 R CA 0.640 56.741 56.100 0.002 0.000 0.974 254 R CB -0.062 30.233 30.300 -0.007 0.000 0.871 254 R HN 0.563 nan 8.270 nan 0.000 0.435 255 N N 1.414 120.198 118.700 0.139 0.000 2.485 255 N HA 0.262 5.001 4.740 -0.001 0.000 0.243 255 N C -0.605 175.081 175.510 0.294 0.000 0.987 255 N CA -0.064 53.089 53.050 0.170 0.000 0.940 255 N CB 1.656 40.229 38.487 0.143 0.000 1.122 255 N HN 0.033 nan 8.380 nan 0.000 0.509 256 I N 1.988 122.705 120.570 0.245 0.000 2.362 256 I HA 0.212 4.382 4.170 -0.001 0.000 0.289 256 I C 1.038 177.257 176.117 0.169 0.000 0.994 256 I CA -0.610 60.874 61.300 0.308 0.000 1.158 256 I CB 1.352 39.517 38.000 0.274 0.000 1.315 256 I HN 0.288 nan 8.210 nan 0.000 0.451 257 N N 4.262 123.035 118.700 0.122 0.000 2.336 257 N HA 0.178 4.917 4.740 -0.001 0.000 0.177 257 N C 0.211 175.745 175.510 0.039 0.000 1.018 257 N CA 0.464 53.547 53.050 0.056 0.000 0.878 257 N CB 0.588 39.087 38.487 0.021 0.000 0.997 257 N HN 0.684 nan 8.380 nan 0.000 0.433 258 A N 0.059 122.901 122.820 0.037 0.000 2.572 258 A HA 0.657 4.977 4.320 -0.001 0.000 0.295 258 A C -1.345 176.265 177.584 0.043 0.000 1.072 258 A CA -0.469 51.580 52.037 0.021 0.000 0.691 258 A CB 1.722 20.709 19.000 -0.021 0.000 1.291 258 A HN -0.140 nan 8.150 nan 0.000 0.404 259 V N 1.480 121.417 119.914 0.039 0.000 2.577 259 V HA 0.455 4.575 4.120 -0.001 0.000 0.303 259 V C -0.628 175.479 176.094 0.021 0.000 1.042 259 V CA -0.582 61.749 62.300 0.052 0.000 0.872 259 V CB 1.734 33.600 31.823 0.072 0.000 0.998 259 V HN 0.713 nan 8.190 nan 0.000 0.423 260 V N 7.693 127.615 119.914 0.013 0.000 2.333 260 V HA 0.361 4.480 4.120 -0.001 0.000 0.274 260 V C -1.836 174.254 176.094 -0.007 0.000 1.028 260 V CA -1.519 60.776 62.300 -0.008 0.000 0.851 260 V CB 1.394 33.200 31.823 -0.027 0.000 1.000 260 V HN 0.712 nan 8.190 nan 0.000 0.456 261 P HA 0.152 nan 4.420 nan 0.000 0.274 261 P C 1.107 178.370 177.300 -0.061 0.000 1.256 261 P CA -0.051 63.023 63.100 -0.044 0.000 0.795 261 P CB 1.217 32.874 31.700 -0.072 0.000 1.038 262 G N 0.040 108.784 108.800 -0.093 0.000 2.469 262 G HA2 -0.141 3.819 3.960 -0.001 0.000 0.220 262 G HA3 -0.141 3.819 3.960 -0.001 0.000 0.220 262 G C 0.686 175.618 174.900 0.053 0.000 1.136 262 G CA 0.883 45.960 45.100 -0.038 0.000 0.759 262 G HN 0.879 nan 8.290 nan 0.000 0.562 263 H N -2.836 116.253 119.070 0.032 0.000 3.079 263 H HA 0.511 5.066 4.556 -0.001 0.000 0.356 263 H C 0.133 175.494 175.328 0.056 0.000 1.221 263 H CA -0.509 55.573 56.048 0.056 0.000 1.185 263 H CB 1.122 30.945 29.762 0.101 0.000 1.882 263 H HN 1.001 nan 8.280 nan 0.000 0.543 264 G N 1.578 110.472 108.800 0.156 0.000 2.434 264 G HA2 -0.112 3.847 3.960 -0.001 0.000 0.671 264 G HA3 -0.112 3.847 3.960 -0.001 0.000 0.671 264 G C -0.818 174.109 174.900 0.045 0.000 1.280 264 G CA -0.571 44.585 45.100 0.094 0.000 0.975 264 G HN 0.709 nan 8.290 nan 0.000 0.510 278 G N 1.991 110.789 108.800 -0.003 0.000 3.085 278 G HA2 0.835 4.794 3.960 -0.001 0.000 0.264 278 G HA3 0.835 4.794 3.960 -0.001 0.000 0.264 278 G C -1.425 173.483 174.900 0.014 0.000 1.206 278 G CA 0.367 45.467 45.100 0.000 0.000 0.809 278 G HN 0.842 nan 8.290 nan 0.000 0.592 279 D N -1.457 118.956 120.400 0.022 0.000 2.726 279 D HA 0.273 4.913 4.640 -0.001 0.000 0.241 279 D C 1.328 177.661 176.300 0.055 0.000 1.150 279 D CA -0.628 53.395 54.000 0.039 0.000 1.089 279 D CB 0.730 41.550 40.800 0.033 0.000 1.260 279 D HN 0.450 nan 8.370 nan 0.000 0.637 280 K N -0.519 119.920 120.400 0.066 0.000 2.218 280 K HA -0.126 4.193 4.320 -0.001 0.000 0.205 280 K C 1.886 178.522 176.600 0.059 0.000 1.046 280 K CA 1.750 58.080 56.287 0.072 0.000 0.933 280 K CB -0.905 31.637 32.500 0.070 0.000 0.728 280 K HN 0.497 nan 8.250 nan 0.000 0.454 281 G N 1.453 110.281 108.800 0.046 0.000 2.475 281 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.220 281 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.220 281 G C 1.411 176.353 174.900 0.069 0.000 1.125 281 G CA 0.894 46.020 45.100 0.044 0.000 0.755 281 G HN 0.258 nan 8.290 nan 0.000 0.565 282 L N -0.267 120.996 121.223 0.067 0.000 2.083 282 L HA -0.047 4.292 4.340 -0.001 0.000 0.209 282 L C 2.888 179.818 176.870 0.101 0.000 1.083 282 L CA 0.640 55.535 54.840 0.092 0.000 0.752 282 L CB -0.460 41.638 42.059 0.065 0.000 0.899 282 L HN 0.230 nan 8.230 nan 0.000 0.433 283 L N -0.571 120.701 121.223 0.082 0.000 2.056 283 L HA -0.195 4.145 4.340 -0.001 0.000 0.207 283 L C 2.520 179.417 176.870 0.046 0.000 1.078 283 L CA 1.034 55.917 54.840 0.072 0.000 0.749 283 L CB -0.419 41.687 42.059 0.078 0.000 0.901 283 L HN 0.252 nan 8.230 nan 0.000 0.433 284 L N -0.998 120.257 121.223 0.054 0.000 2.093 284 L HA -0.225 4.114 4.340 -0.001 0.000 0.208 284 L C 2.707 179.603 176.870 0.044 0.000 1.085 284 L CA 1.104 55.968 54.840 0.039 0.000 0.755 284 L CB -0.785 41.300 42.059 0.044 0.000 0.904 284 L HN 0.315 nan 8.230 nan 0.000 0.435 285 H N 0.260 119.316 119.070 -0.024 0.000 2.353 285 H HA -0.145 4.410 4.556 -0.001 0.000 0.300 285 H C 2.134 177.422 175.328 -0.066 0.000 1.090 285 H CA 2.104 58.130 56.048 -0.037 0.000 1.327 285 H CB -0.152 29.592 29.762 -0.029 0.000 1.383 285 H HN 0.101 nan 8.280 nan 0.000 0.508 286 T N 0.913 115.359 114.554 -0.181 0.000 2.821 286 T HA -0.079 4.270 4.350 -0.001 0.000 0.267 286 T C 2.287 176.797 174.700 -0.317 0.000 1.046 286 T CA 1.236 63.159 62.100 -0.295 0.000 1.139 286 T CB -0.257 68.525 68.868 -0.144 0.000 0.871 286 T HN 0.238 nan 8.240 nan 0.000 0.454 287 L N 0.954 122.064 121.223 -0.188 0.000 2.046 287 L HA -0.128 4.211 4.340 -0.001 0.000 0.208 287 L C 2.506 179.271 176.870 -0.175 0.000 1.077 287 L CA 1.164 55.907 54.840 -0.161 0.000 0.747 287 L CB -0.583 41.431 42.059 -0.075 0.000 0.896 287 L HN 0.180 nan 8.230 nan 0.000 0.432 288 D N 0.217 120.518 120.400 -0.165 0.000 2.123 288 D HA -0.174 4.465 4.640 -0.001 0.000 0.196 288 D C 2.377 178.560 176.300 -0.196 0.000 0.992 288 D CA 1.240 55.154 54.000 -0.143 0.000 0.833 288 D CB -0.210 40.536 40.800 -0.089 0.000 0.954 288 D HN 0.293 nan 8.370 nan 0.000 0.455 289 L N 0.277 121.312 121.223 -0.313 0.000 2.131 289 L HA -0.129 4.211 4.340 -0.001 0.000 0.210 289 L C 2.495 179.207 176.870 -0.264 0.000 1.092 289 L CA 0.574 55.233 54.840 -0.301 0.000 0.759 289 L CB -0.311 41.510 42.059 -0.397 0.000 0.903 289 L HN 0.028 nan 8.230 nan 0.000 0.435 290 L N -0.705 120.332 121.223 -0.310 0.000 2.291 290 L HA -0.081 4.258 4.340 -0.001 0.000 0.214 290 L C 1.443 178.220 176.870 -0.154 0.000 1.120 290 L CA 0.490 55.163 54.840 -0.278 0.000 0.799 290 L CB -0.316 41.532 42.059 -0.352 0.000 0.925 290 L HN 0.171 nan 8.230 nan 0.000 0.446 291 K N 0.000 120.324 120.400 -0.126 0.000 2.780 291 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 291 K CA 0.000 56.241 56.287 -0.077 0.000 0.838 291 K CB 0.000 32.462 32.500 -0.064 0.000 1.064 291 K HN 0.000 nan 8.250 nan 0.000 0.543