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 1m54_1_B DATA FIRST_RESID 45 DATA SEQUENCE RPDAPSRCTW QLGRPASESP HHHTAPAKSP KILPDILKKI GDTPMVRINK DATA SEQUENCE IGKKFGLKCE LLAKCEFFNA GGSVKDRISL RMIEDAERDG TLKPGDTIIE DATA SEQUENCE PTSGNTGIGL ALAAAVRGYR CIIVMPEKMS SEKVDVLRAL GAEIVRTPTX DATA SEQUENCE XXXXXXXSHV GVAWRLKNEI PNSHILDQYR NASNPLAHYD TTADEILQQC DATA SEQUENCE DGKLDMLVAS VGTGGTITGI ARKLKEKCPG CRIIGVDPEG SILAEPEELN DATA SEQUENCE QTEQTTYEVE GIGYDFIPTV LDRTVVDKWF KSNDEEAFTF ARMLIAQEGL DATA SEQUENCE LCGGSAGSTV AVAVKAAQEL QEGQRCVVIL PDSVRNYMTK FLSDRWMLQK DATA SEQUENCE GFXXEED 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 45 R HA 0.000 nan 4.340 nan 0.000 0.208 45 R C 0.000 176.111 176.300 -0.315 0.000 0.893 45 R CA 0.000 56.041 56.100 -0.099 0.000 0.921 45 R CB 0.000 30.264 30.300 -0.060 0.000 0.687 46 P HA -0.068 nan 4.420 nan 0.000 0.268 46 P C -0.648 176.507 177.300 -0.241 0.000 1.208 46 P CA 0.681 63.463 63.100 -0.531 0.000 0.777 46 P CB 0.289 31.566 31.700 -0.704 0.000 0.875 47 D N 0.386 120.697 120.400 -0.149 0.000 2.802 47 D HA -0.195 4.645 4.640 0.334 0.000 0.229 47 D C -1.236 175.020 176.300 -0.073 0.000 1.203 47 D CA 1.078 55.025 54.000 -0.089 0.000 0.712 47 D CB -1.509 39.238 40.800 -0.089 0.000 0.973 47 D HN 0.383 nan 8.370 nan 0.000 0.407 48 A N 1.674 124.464 122.820 -0.051 0.000 2.984 48 A HA 0.582 5.102 4.320 0.334 0.000 0.320 48 A C -2.560 175.021 177.584 -0.005 0.000 1.142 48 A CA -1.210 50.803 52.037 -0.040 0.000 0.772 48 A CB 1.130 20.097 19.000 -0.056 0.000 1.195 48 A HN 0.167 nan 8.150 nan 0.000 0.459 49 P HA -0.033 nan 4.420 nan 0.000 0.263 49 P C 1.231 178.549 177.300 0.031 0.000 1.175 49 P CA 0.881 63.992 63.100 0.018 0.000 0.761 49 P CB 1.039 32.747 31.700 0.013 0.000 0.794 50 S N 4.457 120.185 115.700 0.048 0.000 2.470 50 S HA -0.068 4.602 4.470 0.334 0.000 0.222 50 S C 1.066 175.704 174.600 0.063 0.000 1.024 50 S CA -0.030 58.206 58.200 0.060 0.000 0.931 50 S CB -0.479 62.766 63.200 0.074 0.000 0.791 50 S HN 0.567 nan 8.310 nan 0.000 0.513 51 R N 0.548 121.084 120.500 0.061 0.000 3.484 51 R HA -0.214 4.326 4.340 0.334 0.000 0.260 51 R C 0.244 176.592 176.300 0.080 0.000 1.053 51 R CA 0.711 56.848 56.100 0.062 0.000 0.703 51 R CB -3.185 27.140 30.300 0.042 0.000 1.089 51 R HN 0.610 nan 8.270 nan 0.000 0.459 52 C N 0.680 120.044 119.300 0.107 0.000 2.633 52 C HA 0.388 5.048 4.460 0.334 0.000 0.345 52 C C 1.573 176.652 174.990 0.149 0.000 1.384 52 C CA 0.529 59.631 59.018 0.140 0.000 2.418 52 C CB 0.872 28.717 27.740 0.175 0.000 2.425 52 C HN 0.588 nan 8.230 nan 0.000 0.705 53 T N 1.672 116.326 114.554 0.168 0.000 3.268 53 T HA 0.169 4.719 4.350 0.334 0.000 0.258 53 T C -0.633 174.157 174.700 0.150 0.000 0.966 53 T CA 0.035 62.211 62.100 0.128 0.000 0.952 53 T CB -0.427 68.487 68.868 0.076 0.000 1.132 53 T HN 0.753 nan 8.240 nan 0.000 0.536 54 W N 2.653 123.982 121.300 0.049 0.000 2.315 54 W HA 0.510 5.371 4.660 0.336 0.000 0.316 54 W C -0.614 175.929 176.519 0.040 0.000 1.211 54 W CA -0.244 57.125 57.345 0.039 0.000 1.201 54 W CB 0.746 30.214 29.460 0.013 0.000 1.184 54 W HN 0.011 nan 8.180 nan 0.000 0.544 55 Q N 6.204 125.325 119.800 -1.132 0.000 2.331 55 Q HA 0.124 4.664 4.340 0.334 0.000 0.249 55 Q C -1.152 174.012 176.000 -1.393 0.000 0.913 55 Q CA -1.104 54.104 55.803 -0.991 0.000 0.874 55 Q CB 1.643 30.147 28.738 -0.390 0.000 1.384 55 Q HN 0.705 nan 8.270 nan 0.000 0.427 56 L N 2.333 122.757 121.223 -1.332 0.000 2.737 56 L HA 0.209 4.749 4.340 0.334 0.000 0.279 56 L C 0.993 177.663 176.870 -0.333 0.000 1.200 56 L CA 2.580 57.081 54.840 -0.566 0.000 0.952 56 L CB -0.386 41.672 42.059 -0.001 0.000 1.240 56 L HN 0.952 nan 8.230 nan 0.000 0.486 57 G N 3.827 112.476 108.800 -0.251 0.000 2.545 57 G HA2 -0.166 3.994 3.960 0.334 0.000 0.195 57 G HA3 -0.166 3.994 3.960 0.334 0.000 0.195 57 G C 0.440 175.253 174.900 -0.144 0.000 1.009 57 G CA -0.272 44.739 45.100 -0.148 0.000 0.703 57 G HN 0.612 nan 8.290 nan 0.000 0.479 58 R N 1.723 122.084 120.500 -0.233 0.000 2.401 58 R HA 0.350 4.890 4.340 0.334 0.000 0.299 58 R C -2.291 173.968 176.300 -0.068 0.000 1.064 58 R CA -1.178 54.828 56.100 -0.157 0.000 1.000 58 R CB 0.275 30.449 30.300 -0.211 0.000 0.973 58 R HN 0.155 nan 8.270 nan 0.000 0.438 59 P HA -0.121 nan 4.420 nan 0.000 0.263 59 P C 0.395 177.724 177.300 0.049 0.000 1.175 59 P CA 0.374 63.482 63.100 0.014 0.000 0.761 59 P CB 0.621 32.328 31.700 0.012 0.000 0.794 60 A N 3.423 126.285 122.820 0.069 0.000 1.927 60 A HA -0.268 4.253 4.320 0.334 0.000 0.220 60 A C 2.263 179.916 177.584 0.115 0.000 1.185 60 A CA 2.551 54.647 52.037 0.100 0.000 0.639 60 A CB -1.737 17.310 19.000 0.078 0.000 0.820 60 A HN 0.650 nan 8.150 nan 0.000 0.451 61 S N 0.648 116.400 115.700 0.086 0.000 2.368 61 S HA -0.231 4.439 4.470 0.334 0.000 0.226 61 S C 0.734 175.392 174.600 0.097 0.000 1.044 61 S CA 1.252 59.504 58.200 0.087 0.000 1.062 61 S CB -0.915 62.319 63.200 0.056 0.000 0.931 61 S HN 0.688 nan 8.310 nan 0.000 0.440 62 E N 2.048 122.293 120.200 0.075 0.000 2.341 62 E HA 0.381 4.931 4.350 0.334 0.000 0.256 62 E C -0.451 176.223 176.600 0.124 0.000 1.125 62 E CA 0.055 56.498 56.400 0.071 0.000 0.939 62 E CB 0.059 29.779 29.700 0.033 0.000 0.991 62 E HN 0.372 nan 8.360 nan 0.000 0.458 63 S N 3.869 119.647 115.700 0.131 0.000 2.674 63 S HA 0.165 4.836 4.470 0.334 0.000 0.321 63 S C -2.882 171.763 174.600 0.075 0.000 0.934 63 S CA -1.194 57.120 58.200 0.190 0.000 0.827 63 S CB 0.896 64.322 63.200 0.376 0.000 1.041 63 S HN 0.176 nan 8.310 nan 0.000 0.470 64 P HA 0.519 nan 4.420 nan 0.000 0.226 64 P C -1.377 175.619 177.300 -0.506 0.000 1.832 64 P CA -0.056 62.902 63.100 -0.236 0.000 1.092 64 P CB -0.208 31.312 31.700 -0.301 0.000 1.873 65 H N 0.214 119.162 119.070 -0.202 0.000 3.099 65 H HA 0.095 4.852 4.556 0.334 0.000 0.342 65 H C -0.608 174.527 175.328 -0.322 0.000 1.054 65 H CA -0.464 55.361 56.048 -0.371 0.000 1.328 65 H CB 1.409 30.746 29.762 -0.709 0.000 1.876 65 H HN 0.389 nan 8.280 nan 0.000 0.495 66 H N 4.628 123.618 119.070 -0.133 0.000 3.460 66 H HA 0.014 4.771 4.556 0.335 0.000 0.238 66 H C -0.243 175.078 175.328 -0.011 0.000 1.752 66 H CA -0.440 55.574 56.048 -0.056 0.000 1.503 66 H CB -0.220 29.530 29.762 -0.020 0.000 1.830 66 H HN 0.414 nan 8.280 nan 0.000 0.614 67 H N 2.265 121.447 119.070 0.187 0.000 3.091 67 H HA -0.052 4.704 4.556 0.333 0.000 0.289 67 H C 0.632 175.980 175.328 0.034 0.000 0.995 67 H CA 0.326 56.433 56.048 0.098 0.000 1.461 67 H CB 0.775 30.622 29.762 0.142 0.000 1.510 67 H HN 0.503 nan 8.280 nan 0.000 0.546 68 T N 1.554 116.161 114.554 0.088 0.000 2.847 68 T HA 0.607 5.157 4.350 0.334 0.000 0.279 68 T C 0.051 174.781 174.700 0.050 0.000 0.984 68 T CA -0.379 61.722 62.100 0.003 0.000 0.988 68 T CB 0.699 69.524 68.868 -0.072 0.000 1.040 68 T HN 0.728 nan 8.240 nan 0.000 0.528 69 A N 2.435 125.269 122.820 0.025 0.000 2.313 69 A HA 0.878 5.399 4.320 0.334 0.000 0.323 69 A C -2.592 174.994 177.584 0.004 0.000 1.133 69 A CA -1.541 50.508 52.037 0.021 0.000 0.847 69 A CB 0.547 19.562 19.000 0.025 0.000 1.308 69 A HN 0.665 nan 8.150 nan 0.000 0.475 70 P HA 0.692 nan 4.420 nan 0.000 0.283 70 P C -1.143 176.151 177.300 -0.009 0.000 1.278 70 P CA -0.331 62.762 63.100 -0.011 0.000 0.834 70 P CB 1.582 33.271 31.700 -0.018 0.000 1.150 71 A N 0.514 123.327 122.820 -0.012 0.000 2.459 71 A HA 0.517 5.037 4.320 0.334 0.000 0.296 71 A C -0.876 176.698 177.584 -0.016 0.000 1.039 71 A CA -0.710 51.320 52.037 -0.012 0.000 0.698 71 A CB 1.172 20.166 19.000 -0.010 0.000 1.261 71 A HN 0.284 nan 8.150 nan 0.000 0.405 72 K N 1.201 121.591 120.400 -0.016 0.000 2.218 72 K HA 0.337 4.857 4.320 0.334 0.000 0.276 72 K C 0.533 177.121 176.600 -0.020 0.000 1.022 72 K CA -0.182 56.093 56.287 -0.020 0.000 0.946 72 K CB 1.551 34.039 32.500 -0.020 0.000 1.000 72 K HN 0.678 nan 8.250 nan 0.000 0.468 73 S N 3.026 118.711 115.700 -0.025 0.000 2.558 73 S HA 0.117 4.787 4.470 0.334 0.000 0.288 73 S C -1.791 172.796 174.600 -0.023 0.000 1.318 73 S CA -0.878 57.307 58.200 -0.025 0.000 1.056 73 S CB 0.138 63.318 63.200 -0.033 0.000 0.853 73 S HN 0.400 nan 8.310 nan 0.000 0.505 74 P HA 0.392 nan 4.420 nan 0.000 0.285 74 P C 0.302 177.590 177.300 -0.018 0.000 1.285 74 P CA -0.790 62.300 63.100 -0.017 0.000 0.854 74 P CB 0.894 32.586 31.700 -0.014 0.000 1.180 75 K N -0.191 120.199 120.400 -0.016 0.000 2.001 75 K HA -0.082 4.438 4.320 0.334 0.000 0.223 75 K C 0.725 177.314 176.600 -0.017 0.000 1.055 75 K CA 1.574 57.851 56.287 -0.016 0.000 0.965 75 K CB -0.347 32.145 32.500 -0.014 0.000 0.730 75 K HN 0.443 nan 8.250 nan 0.000 0.449 76 I N 1.810 122.371 120.570 -0.015 0.000 2.433 76 I HA 0.178 4.548 4.170 0.334 0.000 0.292 76 I C -0.462 175.646 176.117 -0.015 0.000 1.001 76 I CA -0.688 60.603 61.300 -0.015 0.000 1.119 76 I CB 1.648 39.640 38.000 -0.013 0.000 1.289 76 I HN 0.067 nan 8.210 nan 0.000 0.438 77 L N 7.713 128.927 121.223 -0.016 0.000 2.281 77 L HA 0.293 4.834 4.340 0.334 0.000 0.285 77 L C -1.037 175.824 176.870 -0.015 0.000 1.074 77 L CA -1.407 53.423 54.840 -0.016 0.000 0.817 77 L CB 0.357 42.406 42.059 -0.017 0.000 1.168 77 L HN 0.447 nan 8.230 nan 0.000 0.434 78 P HA -0.143 nan 4.420 nan 0.000 0.215 78 P C -0.262 177.028 177.300 -0.017 0.000 1.153 78 P CA 1.224 64.315 63.100 -0.015 0.000 0.853 78 P CB -0.025 31.666 31.700 -0.014 0.000 0.788 79 D N -3.413 116.976 120.400 -0.018 0.000 2.661 79 D HA 0.142 4.982 4.640 0.334 0.000 0.228 79 D C 0.585 176.874 176.300 -0.017 0.000 1.210 79 D CA -0.843 53.145 54.000 -0.020 0.000 0.826 79 D CB 0.381 41.165 40.800 -0.026 0.000 1.542 79 D HN -0.275 nan 8.370 nan 0.000 0.447 80 I N 1.306 121.867 120.570 -0.016 0.000 2.367 80 I HA -0.233 4.138 4.170 0.334 0.000 0.256 80 I C 1.433 177.544 176.117 -0.010 0.000 1.132 80 I CA 1.504 62.797 61.300 -0.012 0.000 1.397 80 I CB -0.356 37.638 38.000 -0.009 0.000 1.074 80 I HN 0.652 nan 8.210 nan 0.000 0.435 81 L N -0.283 120.932 121.223 -0.013 0.000 2.191 81 L HA -0.174 4.367 4.340 0.334 0.000 0.212 81 L C 2.117 178.981 176.870 -0.010 0.000 1.103 81 L CA 0.801 55.635 54.840 -0.011 0.000 0.769 81 L CB -0.838 41.212 42.059 -0.015 0.000 0.908 81 L HN 0.087 nan 8.230 nan 0.000 0.438 82 K N 0.581 120.974 120.400 -0.012 0.000 2.574 82 K HA -0.127 4.393 4.320 0.334 0.000 0.193 82 K C 1.426 178.019 176.600 -0.012 0.000 1.035 82 K CA 0.624 56.904 56.287 -0.012 0.000 0.982 82 K CB -0.147 32.345 32.500 -0.014 0.000 0.795 82 K HN 0.009 nan 8.250 nan 0.000 0.491 83 K N 1.243 121.638 120.400 -0.009 0.000 2.577 83 K HA 0.198 4.718 4.320 0.334 0.000 0.210 83 K C -0.320 176.282 176.600 0.002 0.000 1.048 83 K CA -0.034 56.249 56.287 -0.006 0.000 1.188 83 K CB -0.303 32.194 32.500 -0.004 0.000 0.910 83 K HN -0.032 nan 8.250 nan 0.000 0.483 84 I N 0.947 121.516 120.570 -0.001 0.000 2.328 84 I HA 0.455 4.826 4.170 0.334 0.000 0.287 84 I C 0.325 176.442 176.117 0.001 0.000 1.012 84 I CA -0.269 61.033 61.300 0.004 0.000 1.195 84 I CB 1.267 39.266 38.000 -0.001 0.000 1.350 84 I HN 0.346 nan 8.210 nan 0.000 0.464 85 G N 4.391 113.195 108.800 0.006 0.000 2.612 85 G HA2 -0.051 4.109 3.960 0.334 0.000 0.686 85 G HA3 -0.051 4.109 3.960 0.334 0.000 0.686 85 G C -0.051 174.844 174.900 -0.008 0.000 1.274 85 G CA -0.128 44.973 45.100 0.002 0.000 0.849 85 G HN 0.867 nan 8.290 nan 0.000 0.595 86 D N -1.728 118.663 120.400 -0.015 0.000 3.099 86 D HA -0.143 4.697 4.640 0.334 0.000 0.213 86 D C 0.974 177.257 176.300 -0.028 0.000 1.121 86 D CA 2.954 56.940 54.000 -0.024 0.000 0.951 86 D CB -1.696 39.087 40.800 -0.027 0.000 1.102 86 D HN 1.885 nan 8.370 nan 0.000 0.423 87 T N -1.483 113.059 114.554 -0.020 0.000 2.906 87 T HA 0.361 4.911 4.350 0.334 0.000 0.320 87 T C -1.902 172.782 174.700 -0.026 0.000 1.088 87 T CA -0.786 61.306 62.100 -0.013 0.000 1.120 87 T CB 1.051 69.912 68.868 -0.012 0.000 1.000 87 T HN 0.142 nan 8.240 nan 0.000 0.550 88 P HA 0.252 nan 4.420 nan 0.000 0.272 88 P C -0.835 176.450 177.300 -0.025 0.000 1.223 88 P CA -0.614 62.475 63.100 -0.019 0.000 0.784 88 P CB 0.585 32.284 31.700 -0.002 0.000 0.923 89 M N 2.876 122.462 119.600 -0.024 0.000 2.294 89 M HA 0.418 5.098 4.480 0.334 0.000 0.335 89 M C -1.523 174.772 176.300 -0.008 0.000 1.079 89 M CA -0.704 54.579 55.300 -0.028 0.000 0.982 89 M CB 1.247 33.827 32.600 -0.033 0.000 1.651 89 M HN 0.070 nan 8.290 nan 0.000 0.437 90 V N 4.486 124.400 119.914 -0.001 0.000 2.841 90 V HA 0.563 4.883 4.120 0.334 0.000 0.310 90 V C -0.597 175.508 176.094 0.017 0.000 1.090 90 V CA -0.977 61.336 62.300 0.022 0.000 0.930 90 V CB 2.186 34.044 31.823 0.059 0.000 1.014 90 V HN 0.827 nan 8.190 nan 0.000 0.425 91 R N 3.770 124.282 120.500 0.020 0.000 2.347 91 R HA 0.395 4.935 4.340 0.334 0.000 0.304 91 R C -0.612 175.703 176.300 0.026 0.000 1.072 91 R CA -0.430 55.680 56.100 0.015 0.000 0.980 91 R CB 0.476 30.783 30.300 0.013 0.000 0.986 91 R HN 0.566 nan 8.270 nan 0.000 0.448 92 I N 5.502 126.084 120.570 0.020 0.000 2.322 92 I HA 0.006 4.376 4.170 0.334 0.000 0.292 92 I C 0.492 176.627 176.117 0.030 0.000 1.060 92 I CA 0.080 61.397 61.300 0.028 0.000 1.309 92 I CB 0.965 38.976 38.000 0.018 0.000 1.415 92 I HN 0.750 nan 8.210 nan 0.000 0.492 93 N N 4.939 123.660 118.700 0.035 0.000 2.368 93 N HA 0.007 4.947 4.740 0.334 0.000 0.176 93 N C 1.299 176.834 175.510 0.042 0.000 1.021 93 N CA 0.880 53.950 53.050 0.034 0.000 0.888 93 N CB 0.675 39.181 38.487 0.032 0.000 0.995 93 N HN 0.555 nan 8.380 nan 0.000 0.437 94 K N 0.408 120.836 120.400 0.047 0.000 2.216 94 K HA 0.269 4.789 4.320 0.334 0.000 0.207 94 K C 2.039 178.690 176.600 0.085 0.000 1.041 94 K CA 0.168 56.490 56.287 0.057 0.000 0.966 94 K CB 0.117 32.646 32.500 0.048 0.000 0.955 94 K HN -0.061 nan 8.250 nan 0.000 0.468 95 I N 1.815 122.435 120.570 0.083 0.000 2.151 95 I HA -0.239 4.132 4.170 0.334 0.000 0.243 95 I C 2.509 178.700 176.117 0.123 0.000 1.080 95 I CA 1.699 63.064 61.300 0.109 0.000 1.339 95 I CB -0.810 37.236 38.000 0.077 0.000 1.039 95 I HN 0.338 nan 8.210 nan 0.000 0.409 96 G N 0.818 109.661 108.800 0.072 0.000 2.422 96 G HA2 -0.188 3.972 3.960 0.334 0.000 0.218 96 G HA3 -0.188 3.972 3.960 0.334 0.000 0.218 96 G C 1.762 176.735 174.900 0.121 0.000 1.146 96 G CA 0.583 45.721 45.100 0.062 0.000 0.769 96 G HN 0.198 nan 8.290 nan 0.000 0.547 97 K N 0.234 120.704 120.400 0.116 0.000 2.262 97 K HA 0.093 4.613 4.320 0.334 0.000 0.200 97 K C 1.963 178.644 176.600 0.135 0.000 1.049 97 K CA 0.320 56.672 56.287 0.107 0.000 0.979 97 K CB 0.001 32.542 32.500 0.068 0.000 0.773 97 K HN 0.290 nan 8.250 nan 0.000 0.474 98 K N -0.150 120.359 120.400 0.182 0.000 2.569 98 K HA 0.016 4.536 4.320 0.334 0.000 0.193 98 K C 0.071 176.770 176.600 0.165 0.000 1.026 98 K CA 0.310 56.687 56.287 0.150 0.000 1.093 98 K CB 0.080 32.672 32.500 0.155 0.000 0.849 98 K HN -0.083 nan 8.250 nan 0.000 0.509 99 F N -1.480 118.493 119.950 0.039 0.000 2.838 99 F HA 0.249 4.978 4.527 0.336 0.000 0.329 99 F C 1.211 177.032 175.800 0.036 0.000 1.116 99 F CA 0.207 58.236 58.000 0.050 0.000 1.155 99 F CB 1.661 40.710 39.000 0.081 0.000 1.106 99 F HN 0.150 nan 8.300 nan 0.000 0.538 100 G N 0.832 109.725 108.800 0.156 0.000 2.234 100 G HA2 -0.324 3.836 3.960 0.334 0.000 0.260 100 G HA3 -0.324 3.836 3.960 0.334 0.000 0.260 100 G C 0.243 175.198 174.900 0.093 0.000 0.987 100 G CA -0.017 45.142 45.100 0.097 0.000 0.625 100 G HN 0.159 nan 8.290 nan 0.000 0.532 101 L N 1.123 122.416 121.223 0.117 0.000 2.700 101 L HA 0.257 4.797 4.340 0.334 0.000 0.272 101 L C 1.639 178.535 176.870 0.044 0.000 1.176 101 L CA 1.292 56.172 54.840 0.068 0.000 0.961 101 L CB 0.430 42.520 42.059 0.052 0.000 1.249 101 L HN 0.307 nan 8.230 nan 0.000 0.487 102 K N 3.098 123.516 120.400 0.030 0.000 2.426 102 K HA 0.043 4.563 4.320 0.334 0.000 0.193 102 K C 0.871 177.478 176.600 0.011 0.000 1.028 102 K CA 0.342 56.642 56.287 0.021 0.000 1.047 102 K CB -0.148 32.363 32.500 0.018 0.000 0.821 102 K HN 0.831 nan 8.250 nan 0.000 0.513 103 C N 0.160 119.462 119.300 0.004 0.000 2.574 103 C HA 0.283 4.943 4.460 0.334 0.000 0.335 103 C C 0.534 175.520 174.990 -0.007 0.000 1.493 103 C CA -1.001 58.012 59.018 -0.007 0.000 2.217 103 C CB 0.414 28.142 27.740 -0.020 0.000 2.056 103 C HN 0.367 nan 8.230 nan 0.000 0.607 104 E N 0.362 120.553 120.200 -0.014 0.000 2.042 104 E HA 0.341 4.891 4.350 0.334 0.000 0.260 104 E C -1.083 175.504 176.600 -0.022 0.000 0.975 104 E CA -0.546 55.846 56.400 -0.013 0.000 0.799 104 E CB 0.434 30.126 29.700 -0.013 0.000 1.131 104 E HN 0.634 nan 8.360 nan 0.000 0.423 105 L N 6.344 127.555 121.223 -0.020 0.000 2.536 105 L HA 0.200 4.740 4.340 0.334 0.000 0.282 105 L C -0.911 175.944 176.870 -0.025 0.000 1.174 105 L CA 0.479 55.300 54.840 -0.032 0.000 0.989 105 L CB -0.274 41.767 42.059 -0.030 0.000 1.311 105 L HN 0.607 nan 8.230 nan 0.000 0.455 106 L N 3.373 124.576 121.223 -0.034 0.000 2.431 106 L HA 0.788 5.328 4.340 0.334 0.000 0.260 106 L C 0.248 177.096 176.870 -0.037 0.000 1.098 106 L CA -0.360 54.463 54.840 -0.028 0.000 0.800 106 L CB 1.159 43.198 42.059 -0.033 0.000 1.210 106 L HN 0.586 nan 8.230 nan 0.000 0.465 107 A N 0.874 123.677 122.820 -0.029 0.000 2.446 107 A HA 0.452 4.972 4.320 0.334 0.000 0.282 107 A C -0.976 176.573 177.584 -0.058 0.000 1.102 107 A CA -0.756 51.259 52.037 -0.037 0.000 0.737 107 A CB 0.795 19.795 19.000 -0.001 0.000 1.212 107 A HN 0.412 nan 8.150 nan 0.000 0.434 108 K N 1.876 122.227 120.400 -0.082 0.000 2.294 108 K HA 0.140 4.660 4.320 0.334 0.000 0.288 108 K C -0.481 176.022 176.600 -0.163 0.000 1.072 108 K CA 0.099 56.324 56.287 -0.105 0.000 0.960 108 K CB -0.083 32.354 32.500 -0.104 0.000 1.043 108 K HN 0.711 nan 8.250 nan 0.000 0.455 109 C N 3.310 122.459 119.300 -0.252 0.000 2.345 109 C HA 0.130 4.790 4.460 0.334 0.000 0.349 109 C C 1.780 176.382 174.990 -0.647 0.000 1.130 109 C CA -0.730 57.900 59.018 -0.646 0.000 1.574 109 C CB -0.856 26.294 27.740 -0.983 0.000 2.108 109 C HN 0.679 nan 8.230 nan 0.000 0.516 110 E N 1.504 121.452 120.200 -0.421 0.000 2.371 110 E HA -0.005 4.545 4.350 0.334 0.000 0.194 110 E C 1.517 177.990 176.600 -0.211 0.000 1.012 110 E CA 0.542 56.806 56.400 -0.226 0.000 0.860 110 E CB -0.181 29.457 29.700 -0.102 0.000 0.811 110 E HN 0.808 nan 8.360 nan 0.000 0.502 111 F N -1.592 118.237 119.950 -0.202 0.000 2.346 111 F HA -0.093 4.569 4.527 0.225 0.000 0.301 111 F C 1.396 177.071 175.800 -0.208 0.000 1.070 111 F CA 0.507 58.359 58.000 -0.247 0.000 1.407 111 F CB -1.160 37.640 39.000 -0.333 0.000 1.072 111 F HN -0.055 nan 8.300 nan 0.000 0.543 112 F N 0.792 120.674 119.950 -0.113 0.000 2.802 112 F HA 0.047 4.632 4.527 0.096 0.000 0.300 112 F C 1.147 176.932 175.800 -0.026 0.000 1.168 112 F CA -0.477 57.495 58.000 -0.046 0.000 1.433 112 F CB -0.493 38.418 39.000 -0.148 0.000 1.115 112 F HN -0.054 nan 8.300 nan 0.000 0.582 113 N N 0.506 119.286 118.700 0.133 0.000 2.444 113 N HA 0.088 5.028 4.740 0.334 0.000 0.255 113 N C 1.311 176.868 175.510 0.079 0.000 1.255 113 N CA 0.585 53.683 53.050 0.081 0.000 0.933 113 N CB 0.942 39.456 38.487 0.044 0.000 1.143 113 N HN 0.096 nan 8.380 nan 0.000 0.453 114 A N 1.761 124.611 122.820 0.049 0.000 1.915 114 A HA -0.200 4.320 4.320 0.334 0.000 0.220 114 A C 1.849 179.453 177.584 0.033 0.000 1.198 114 A CA 2.409 54.468 52.037 0.037 0.000 0.647 114 A CB -1.138 17.872 19.000 0.017 0.000 0.825 114 A HN 0.758 nan 8.150 nan 0.000 0.456 115 G N -2.390 106.424 108.800 0.023 0.000 2.813 115 G HA2 0.382 4.542 3.960 0.334 0.000 0.209 115 G HA3 0.382 4.542 3.960 0.334 0.000 0.209 115 G C 1.115 176.020 174.900 0.009 0.000 1.150 115 G CA 0.582 45.688 45.100 0.009 0.000 0.785 115 G HN 1.786 nan 8.290 nan 0.000 0.535 116 G N -1.017 107.805 108.800 0.036 0.000 2.248 116 G HA2 0.069 4.229 3.960 0.334 0.000 0.252 116 G HA3 0.069 4.229 3.960 0.334 0.000 0.252 116 G C 0.040 174.951 174.900 0.018 0.000 1.085 116 G CA 0.759 45.885 45.100 0.043 0.000 0.845 116 G HN 1.523 nan 8.290 nan 0.000 0.494 117 S N -2.524 113.189 115.700 0.021 0.000 2.595 117 S HA 0.560 5.230 4.470 0.334 0.000 0.270 117 S C 0.792 175.403 174.600 0.018 0.000 1.145 117 S CA 0.653 58.860 58.200 0.010 0.000 0.825 117 S CB 1.330 64.522 63.200 -0.014 0.000 1.107 117 S HN 1.442 nan 8.310 nan 0.000 0.461 118 V N 3.342 123.269 119.914 0.021 0.000 2.379 118 V HA 0.025 4.345 4.120 0.334 0.000 0.245 118 V C 2.123 178.266 176.094 0.081 0.000 1.044 118 V CA 2.008 64.336 62.300 0.046 0.000 1.036 118 V CB -0.676 31.158 31.823 0.018 0.000 0.664 118 V HN 0.884 nan 8.190 nan 0.000 0.453 119 K N 0.028 120.458 120.400 0.049 0.000 2.360 119 K HA -0.177 4.343 4.320 0.334 0.000 0.201 119 K C 1.553 178.155 176.600 0.004 0.000 1.046 119 K CA 1.439 57.744 56.287 0.030 0.000 0.940 119 K CB -0.487 32.011 32.500 -0.003 0.000 0.748 119 K HN 0.588 nan 8.250 nan 0.000 0.465 120 D N 0.850 121.255 120.400 0.008 0.000 2.309 120 D HA -0.136 4.704 4.640 0.334 0.000 0.212 120 D C 1.799 178.093 176.300 -0.011 0.000 0.968 120 D CA 0.914 54.913 54.000 -0.002 0.000 0.882 120 D CB 0.001 40.804 40.800 0.006 0.000 0.918 120 D HN 0.296 nan 8.370 nan 0.000 0.503 121 R N 0.250 120.745 120.500 -0.009 0.000 2.066 121 R HA 0.060 4.600 4.340 0.334 0.000 0.224 121 R C 2.675 178.908 176.300 -0.111 0.000 1.122 121 R CA 0.691 56.762 56.100 -0.048 0.000 0.974 121 R CB -0.205 30.075 30.300 -0.034 0.000 0.871 121 R HN 0.296 nan 8.270 nan 0.000 0.435 122 I N -2.316 118.170 120.570 -0.139 0.000 2.333 122 I HA -0.064 4.306 4.170 0.334 0.000 0.246 122 I C 2.284 178.348 176.117 -0.088 0.000 1.106 122 I CA 1.164 62.372 61.300 -0.153 0.000 1.411 122 I CB -0.474 37.439 38.000 -0.146 0.000 1.082 122 I HN -0.048 nan 8.210 nan 0.000 0.420 123 S N 1.308 116.970 115.700 -0.063 0.000 2.392 123 S HA -0.205 4.465 4.470 0.334 0.000 0.232 123 S C 1.955 176.534 174.600 -0.036 0.000 1.041 123 S CA 2.099 60.271 58.200 -0.046 0.000 1.026 123 S CB -0.479 62.701 63.200 -0.033 0.000 0.845 123 S HN 0.531 nan 8.310 nan 0.000 0.465 124 L N 0.909 122.110 121.223 -0.037 0.000 2.168 124 L HA 0.288 4.829 4.340 0.334 0.000 0.203 124 L C 2.297 179.145 176.870 -0.036 0.000 1.078 124 L CA 1.284 56.108 54.840 -0.025 0.000 0.780 124 L CB -0.507 41.538 42.059 -0.024 0.000 0.939 124 L HN 0.130 nan 8.230 nan 0.000 0.451 125 R N -0.507 119.955 120.500 -0.063 0.000 2.096 125 R HA -0.106 4.434 4.340 0.334 0.000 0.235 125 R C 1.999 178.267 176.300 -0.053 0.000 1.127 125 R CA 1.866 57.924 56.100 -0.070 0.000 0.968 125 R CB -0.422 29.818 30.300 -0.101 0.000 0.861 125 R HN 0.358 nan 8.270 nan 0.000 0.440 126 M N -0.537 119.032 119.600 -0.051 0.000 2.074 126 M HA -0.121 4.559 4.480 0.334 0.000 0.259 126 M C 2.157 178.432 176.300 -0.042 0.000 1.079 126 M CA 1.874 57.149 55.300 -0.042 0.000 1.119 126 M CB -0.477 32.094 32.600 -0.048 0.000 1.297 126 M HN 0.089 nan 8.290 nan 0.000 0.416 127 I N 0.335 120.881 120.570 -0.039 0.000 2.130 127 I HA -0.426 3.944 4.170 0.334 0.000 0.241 127 I C 2.320 178.441 176.117 0.006 0.000 1.023 127 I CA 1.904 63.191 61.300 -0.020 0.000 1.293 127 I CB -0.736 37.298 38.000 0.057 0.000 1.001 127 I HN 0.442 nan 8.210 nan 0.000 0.407 128 E N 0.366 120.574 120.200 0.013 0.000 2.058 128 E HA -0.250 4.300 4.350 0.334 0.000 0.194 128 E C 1.812 178.427 176.600 0.025 0.000 0.997 128 E CA 1.612 58.025 56.400 0.022 0.000 0.801 128 E CB -0.155 29.545 29.700 0.000 0.000 0.746 128 E HN 0.497 nan 8.360 nan 0.000 0.450 129 D N 0.529 120.933 120.400 0.007 0.000 2.087 129 D HA -0.171 4.669 4.640 0.334 0.000 0.192 129 D C 1.930 178.251 176.300 0.035 0.000 0.993 129 D CA 1.588 55.613 54.000 0.041 0.000 0.828 129 D CB -0.504 40.310 40.800 0.022 0.000 0.968 129 D HN 0.170 nan 8.370 nan 0.000 0.448 130 A N 0.906 123.716 122.820 -0.016 0.000 1.927 130 A HA -0.286 4.234 4.320 0.334 0.000 0.220 130 A C 2.031 179.592 177.584 -0.038 0.000 1.185 130 A CA 2.091 54.096 52.037 -0.053 0.000 0.639 130 A CB -0.774 18.126 19.000 -0.166 0.000 0.820 130 A HN 0.320 nan 8.150 nan 0.000 0.451 131 E N -1.022 119.166 120.200 -0.020 0.000 2.204 131 E HA -0.174 4.376 4.350 0.334 0.000 0.195 131 E C 2.200 178.823 176.600 0.038 0.000 0.990 131 E CA 1.123 57.535 56.400 0.019 0.000 0.821 131 E CB -0.108 29.631 29.700 0.065 0.000 0.750 131 E HN 0.563 nan 8.360 nan 0.000 0.477 132 R N 0.416 120.952 120.500 0.059 0.000 2.200 132 R HA -0.034 4.506 4.340 0.334 0.000 0.208 132 R C 1.605 177.921 176.300 0.027 0.000 1.033 132 R CA 0.719 56.861 56.100 0.070 0.000 1.000 132 R CB 0.216 30.622 30.300 0.178 0.000 0.906 132 R HN 0.073 nan 8.270 nan 0.000 0.462 133 D N -0.929 119.489 120.400 0.029 0.000 2.117 133 D HA -0.030 4.810 4.640 0.334 0.000 0.198 133 D C 1.330 177.635 176.300 0.009 0.000 0.982 133 D CA 1.839 55.846 54.000 0.013 0.000 0.828 133 D CB 0.192 41.004 40.800 0.021 0.000 0.967 133 D HN 0.427 nan 8.370 nan 0.000 0.464 134 G N -0.556 108.252 108.800 0.014 0.000 2.211 134 G HA2 -0.277 3.883 3.960 0.334 0.000 0.201 134 G HA3 -0.277 3.883 3.960 0.334 0.000 0.201 134 G C 1.251 176.169 174.900 0.030 0.000 0.997 134 G CA 0.960 46.072 45.100 0.019 0.000 0.652 134 G HN 0.397 nan 8.290 nan 0.000 0.500 135 T N -1.354 113.220 114.554 0.034 0.000 2.937 135 T HA 0.357 4.907 4.350 0.334 0.000 0.260 135 T C 1.151 175.877 174.700 0.042 0.000 1.051 135 T CA 1.028 63.178 62.100 0.084 0.000 1.141 135 T CB 0.256 69.210 68.868 0.144 0.000 0.879 135 T HN 0.730 nan 8.240 nan 0.000 0.459 136 L N 2.845 123.995 121.223 -0.122 0.000 2.363 136 L HA 0.367 4.907 4.340 0.334 0.000 0.286 136 L C -0.357 176.463 176.870 -0.083 0.000 1.106 136 L CA -0.477 54.184 54.840 -0.299 0.000 0.859 136 L CB -0.296 41.523 42.059 -0.400 0.000 1.223 136 L HN 0.109 nan 8.230 nan 0.000 0.446 137 K N 6.893 127.285 120.400 -0.013 0.000 2.227 137 K HA 0.379 4.900 4.320 0.334 0.000 0.280 137 K C -2.300 174.403 176.600 0.172 0.000 1.041 137 K CA -1.742 54.593 56.287 0.080 0.000 0.905 137 K CB 0.627 33.179 32.500 0.087 0.000 1.068 137 K HN 0.377 nan 8.250 nan 0.000 0.470 138 P HA -0.141 nan 4.420 nan 0.000 0.263 138 P C 0.632 178.047 177.300 0.192 0.000 1.175 138 P CA 1.295 64.536 63.100 0.235 0.000 0.761 138 P CB 0.464 32.223 31.700 0.099 0.000 0.794 139 G N 1.584 110.523 108.800 0.231 0.000 2.176 139 G HA2 -0.196 3.964 3.960 0.334 0.000 0.253 139 G HA3 -0.196 3.964 3.960 0.334 0.000 0.253 139 G C 0.242 175.253 174.900 0.185 0.000 0.979 139 G CA -0.161 45.037 45.100 0.163 0.000 0.641 139 G HN 0.461 nan 8.290 nan 0.000 0.530 140 D N 0.149 120.690 120.400 0.235 0.000 2.414 140 D HA 0.562 5.402 4.640 0.334 0.000 0.259 140 D C 0.525 176.889 176.300 0.107 0.000 1.269 140 D CA 0.597 54.672 54.000 0.125 0.000 1.028 140 D CB 0.460 41.297 40.800 0.061 0.000 1.093 140 D HN 0.047 nan 8.370 nan 0.000 0.545 141 T N 0.610 115.209 114.554 0.075 0.000 2.815 141 T HA 0.469 5.019 4.350 0.334 0.000 0.289 141 T C 0.217 174.938 174.700 0.036 0.000 1.000 141 T CA -0.466 61.666 62.100 0.055 0.000 0.958 141 T CB 0.441 69.335 68.868 0.044 0.000 0.944 141 T HN 0.110 nan 8.240 nan 0.000 0.442 142 I N 3.775 124.340 120.570 -0.007 0.000 2.472 142 I HA 0.467 4.837 4.170 0.334 0.000 0.290 142 I C -0.140 175.965 176.117 -0.019 0.000 1.016 142 I CA -0.650 60.633 61.300 -0.028 0.000 1.348 142 I CB 1.056 39.015 38.000 -0.068 0.000 1.417 142 I HN 0.452 nan 8.210 nan 0.000 0.521 143 I N 4.959 125.504 120.570 -0.041 0.000 2.468 143 I HA 0.267 4.637 4.170 0.334 0.000 0.284 143 I C -0.719 175.322 176.117 -0.126 0.000 1.038 143 I CA -0.491 60.763 61.300 -0.077 0.000 1.083 143 I CB 1.903 39.846 38.000 -0.094 0.000 1.223 143 I HN 0.493 nan 8.210 nan 0.000 0.443 144 E N 8.812 128.947 120.200 -0.108 0.000 2.183 144 E HA 0.459 5.009 4.350 0.334 0.000 0.271 144 E C -2.022 174.507 176.600 -0.118 0.000 0.919 144 E CA -2.041 54.282 56.400 -0.127 0.000 0.781 144 E CB 1.991 31.634 29.700 -0.093 0.000 1.140 144 E HN 0.205 nan 8.360 nan 0.000 0.402 145 P HA 0.018 nan 4.420 nan 0.000 0.239 145 P C 0.021 177.312 177.300 -0.014 0.000 1.188 145 P CA 0.218 63.272 63.100 -0.078 0.000 0.794 145 P CB 0.517 32.149 31.700 -0.113 0.000 0.937 146 T N 1.026 115.558 114.554 -0.036 0.000 2.753 146 T HA 0.299 4.849 4.350 0.334 0.000 0.297 146 T C 0.346 175.028 174.700 -0.029 0.000 0.981 146 T CA -0.404 61.686 62.100 -0.017 0.000 0.956 146 T CB -0.237 68.597 68.868 -0.057 0.000 0.936 146 T HN -0.049 nan 8.240 nan 0.000 0.463 147 S N 3.711 119.406 115.700 -0.008 0.000 3.700 147 S HA 0.603 5.273 4.470 0.334 0.000 0.192 147 S C 0.660 175.255 174.600 -0.009 0.000 1.430 147 S CA -0.696 57.497 58.200 -0.012 0.000 0.999 147 S CB 0.238 63.437 63.200 -0.002 0.000 1.411 147 S HN 0.845 nan 8.310 nan 0.000 0.491 148 G N 1.474 110.261 108.800 -0.021 0.000 3.222 148 G HA2 0.342 4.502 3.960 0.334 0.000 0.263 148 G HA3 0.342 4.502 3.960 0.334 0.000 0.263 148 G C 0.464 175.342 174.900 -0.037 0.000 1.312 148 G CA -0.822 44.268 45.100 -0.017 0.000 0.934 148 G HN 0.306 nan 8.290 nan 0.000 0.577 149 N N -0.242 118.435 118.700 -0.038 0.000 2.096 149 N HA -0.153 4.787 4.740 0.334 0.000 0.195 149 N C 2.255 177.736 175.510 -0.047 0.000 1.017 149 N CA 2.021 55.042 53.050 -0.047 0.000 0.870 149 N CB -0.361 38.104 38.487 -0.035 0.000 1.024 149 N HN 0.427 nan 8.380 nan 0.000 0.434 150 T N -0.202 114.317 114.554 -0.059 0.000 2.708 150 T HA -0.075 4.475 4.350 0.334 0.000 0.266 150 T C 1.690 176.354 174.700 -0.060 0.000 1.037 150 T CA 1.438 63.496 62.100 -0.070 0.000 1.146 150 T CB -0.607 68.193 68.868 -0.113 0.000 0.865 150 T HN 0.424 nan 8.240 nan 0.000 0.435 151 G N -0.029 108.737 108.800 -0.057 0.000 2.776 151 G HA2 0.036 4.197 3.960 0.334 0.000 0.209 151 G HA3 0.036 4.197 3.960 0.334 0.000 0.209 151 G C 1.344 176.224 174.900 -0.034 0.000 1.145 151 G CA 0.038 45.111 45.100 -0.045 0.000 0.791 151 G HN 0.470 nan 8.290 nan 0.000 0.530 152 I N -0.074 120.474 120.570 -0.037 0.000 2.810 152 I HA 0.126 4.496 4.170 0.334 0.000 0.262 152 I C 2.817 178.918 176.117 -0.026 0.000 1.131 152 I CA 0.700 61.979 61.300 -0.034 0.000 1.453 152 I CB 0.177 38.149 38.000 -0.046 0.000 1.161 152 I HN 0.192 nan 8.210 nan 0.000 0.444 153 G N 0.935 109.719 108.800 -0.027 0.000 2.402 153 G HA2 -0.166 3.995 3.960 0.334 0.000 0.216 153 G HA3 -0.166 3.995 3.960 0.334 0.000 0.216 153 G C 1.637 176.530 174.900 -0.011 0.000 1.162 153 G CA 0.472 45.560 45.100 -0.019 0.000 0.777 153 G HN 0.222 nan 8.290 nan 0.000 0.539 154 L N 0.585 121.799 121.223 -0.014 0.000 2.072 154 L HA 0.051 4.591 4.340 0.334 0.000 0.205 154 L C 3.391 180.270 176.870 0.014 0.000 1.079 154 L CA 0.832 55.673 54.840 0.001 0.000 0.752 154 L CB -0.372 41.679 42.059 -0.014 0.000 0.906 154 L HN 0.284 nan 8.230 nan 0.000 0.436 155 A N -0.003 122.817 122.820 0.001 0.000 1.978 155 A HA -0.221 4.299 4.320 0.334 0.000 0.220 155 A C 2.203 179.790 177.584 0.006 0.000 1.170 155 A CA 1.562 53.602 52.037 0.005 0.000 0.636 155 A CB -0.593 18.404 19.000 -0.006 0.000 0.810 155 A HN 0.330 nan 8.150 nan 0.000 0.448 156 L N -0.306 120.917 121.223 0.001 0.000 2.007 156 L HA 0.033 4.573 4.340 0.334 0.000 0.205 156 L C 2.610 179.480 176.870 -0.000 0.000 1.073 156 L CA 2.557 57.395 54.840 -0.002 0.000 0.744 156 L CB -1.594 40.461 42.059 -0.005 0.000 0.898 156 L HN 0.351 nan 8.230 nan 0.000 0.435 157 A N -0.380 122.446 122.820 0.009 0.000 2.067 157 A HA -0.005 4.515 4.320 0.334 0.000 0.219 157 A C 2.391 179.987 177.584 0.019 0.000 1.158 157 A CA 1.552 53.596 52.037 0.013 0.000 0.661 157 A CB -0.774 18.244 19.000 0.030 0.000 0.801 157 A HN 0.602 nan 8.150 nan 0.000 0.452 158 A N 0.229 123.078 122.820 0.048 0.000 1.828 158 A HA 0.153 4.674 4.320 0.334 0.000 0.215 158 A C 2.485 180.057 177.584 -0.020 0.000 1.203 158 A CA 2.054 54.138 52.037 0.077 0.000 0.614 158 A CB -1.233 17.822 19.000 0.092 0.000 0.844 158 A HN 1.133 nan 8.150 nan 0.000 0.445 159 A N -1.032 121.779 122.820 -0.015 0.000 2.121 159 A HA 0.151 4.671 4.320 0.334 0.000 0.218 159 A C 2.100 179.647 177.584 -0.062 0.000 1.154 159 A CA 1.529 53.546 52.037 -0.033 0.000 0.679 159 A CB -0.600 18.390 19.000 -0.017 0.000 0.795 159 A HN 0.349 nan 8.150 nan 0.000 0.458 160 V N -0.233 119.640 119.914 -0.068 0.000 2.346 160 V HA -0.142 4.178 4.120 0.334 0.000 0.244 160 V C 2.459 178.475 176.094 -0.130 0.000 1.037 160 V CA 1.808 64.062 62.300 -0.077 0.000 1.029 160 V CB -0.565 31.224 31.823 -0.057 0.000 0.663 160 V HN 0.521 nan 8.190 nan 0.000 0.454 161 R N -0.158 120.218 120.500 -0.208 0.000 2.276 161 R HA 0.188 4.728 4.340 0.334 0.000 0.196 161 R C 1.554 177.566 176.300 -0.481 0.000 0.961 161 R CA 0.805 56.689 56.100 -0.359 0.000 1.024 161 R CB 0.231 30.248 30.300 -0.472 0.000 0.940 161 R HN 0.600 nan 8.270 nan 0.000 0.480 162 G N 0.466 109.055 108.800 -0.352 0.000 2.134 162 G HA2 -0.262 3.898 3.960 0.334 0.000 0.209 162 G HA3 -0.262 3.898 3.960 0.334 0.000 0.209 162 G C -0.193 174.619 174.900 -0.146 0.000 0.993 162 G CA -0.441 44.519 45.100 -0.233 0.000 0.669 162 G HN 0.324 nan 8.290 nan 0.000 0.519 163 Y N 0.209 120.503 120.300 -0.011 0.000 2.299 163 Y HA 0.524 5.273 4.550 0.332 0.000 0.326 163 Y C 1.365 177.262 175.900 -0.004 0.000 1.164 163 Y CA -0.946 57.149 58.100 -0.008 0.000 1.234 163 Y CB 0.727 39.175 38.460 -0.020 0.000 1.219 163 Y HN 0.062 nan 8.280 nan 0.000 0.497 164 R N 1.387 121.993 120.500 0.178 0.000 2.594 164 R HA 0.299 4.840 4.340 0.334 0.000 0.272 164 R C -1.189 175.160 176.300 0.081 0.000 1.074 164 R CA -0.103 56.053 56.100 0.094 0.000 1.105 164 R CB 0.632 30.972 30.300 0.068 0.000 1.008 164 R HN 0.716 nan 8.270 nan 0.000 0.472 165 C N 5.517 124.847 119.300 0.051 0.000 2.441 165 C HA 0.617 5.277 4.460 0.334 0.000 0.318 165 C C -0.803 174.195 174.990 0.013 0.000 1.222 165 C CA -0.590 58.448 59.018 0.032 0.000 1.474 165 C CB 0.386 28.145 27.740 0.032 0.000 2.125 165 C HN 0.757 nan 8.230 nan 0.000 0.479 166 I N 6.370 126.940 120.570 -0.000 0.000 2.468 166 I HA 0.422 4.792 4.170 0.334 0.000 0.285 166 I C -0.920 175.184 176.117 -0.021 0.000 1.039 166 I CA -0.308 60.987 61.300 -0.008 0.000 1.074 166 I CB 1.532 39.525 38.000 -0.011 0.000 1.228 166 I HN 0.403 nan 8.210 nan 0.000 0.436 167 I N 7.053 127.612 120.570 -0.017 0.000 2.355 167 I HA 0.237 4.607 4.170 0.334 0.000 0.288 167 I C -0.075 176.032 176.117 -0.017 0.000 0.999 167 I CA -0.465 60.821 61.300 -0.024 0.000 1.163 167 I CB 1.703 39.691 38.000 -0.020 0.000 1.316 167 I HN 0.170 nan 8.210 nan 0.000 0.454 168 V N 8.072 127.972 119.914 -0.023 0.000 2.427 168 V HA 0.377 4.697 4.120 0.334 0.000 0.268 168 V C 0.163 176.262 176.094 0.009 0.000 1.046 168 V CA -0.293 62.003 62.300 -0.007 0.000 0.970 168 V CB 0.334 32.149 31.823 -0.014 0.000 1.001 168 V HN 0.777 nan 8.190 nan 0.000 0.476 169 M N 5.824 125.434 119.600 0.017 0.000 2.267 169 M HA 0.712 5.392 4.480 0.334 0.000 0.289 169 M C -3.090 173.229 176.300 0.031 0.000 1.043 169 M CA -1.872 53.443 55.300 0.024 0.000 0.928 169 M CB 2.474 35.083 32.600 0.015 0.000 1.613 169 M HN 0.166 nan 8.290 nan 0.000 0.450 170 P HA 0.011 nan 4.420 nan 0.000 0.270 170 P C -1.030 176.287 177.300 0.029 0.000 1.227 170 P CA 0.016 63.139 63.100 0.038 0.000 0.788 170 P CB 0.360 32.082 31.700 0.037 0.000 0.926 171 E N 2.700 122.919 120.200 0.030 0.000 2.161 171 E HA 0.111 4.661 4.350 0.334 0.000 0.263 171 E C -0.538 176.077 176.600 0.025 0.000 1.185 171 E CA -0.513 55.902 56.400 0.026 0.000 0.938 171 E CB -0.496 29.220 29.700 0.025 0.000 1.023 171 E HN 0.132 nan 8.360 nan 0.000 0.433 172 K N 3.105 123.521 120.400 0.027 0.000 9.425 172 K HA -0.084 4.436 4.320 0.334 0.000 0.799 172 K C -0.759 175.863 176.600 0.037 0.000 2.476 172 K CA -0.217 56.089 56.287 0.033 0.000 1.743 172 K CB -0.361 32.160 32.500 0.035 0.000 2.006 172 K HN 0.715 nan 8.250 nan 0.000 0.392 173 M N 0.895 120.523 119.600 0.047 0.000 2.818 173 M HA -0.085 4.595 4.480 0.334 0.000 0.095 173 M C -0.268 176.060 176.300 0.047 0.000 0.843 173 M CA 0.513 55.846 55.300 0.054 0.000 0.623 173 M CB -0.313 32.313 32.600 0.043 0.000 2.834 173 M HN 1.165 nan 8.290 nan 0.000 0.247 174 S N 0.097 115.831 115.700 0.058 0.000 4.218 174 S HA -0.153 4.517 4.470 0.334 0.000 0.818 174 S C 1.007 175.622 174.600 0.024 0.000 1.245 174 S CA 1.332 59.559 58.200 0.044 0.000 0.988 174 S CB 0.109 63.332 63.200 0.037 0.000 1.713 174 S HN 0.968 nan 8.310 nan 0.000 0.312 175 S N 2.098 117.810 115.700 0.022 0.000 2.387 175 S HA -0.049 4.621 4.470 0.334 0.000 0.226 175 S C 1.538 176.138 174.600 -0.001 0.000 1.026 175 S CA 1.347 59.554 58.200 0.012 0.000 0.972 175 S CB -0.570 62.639 63.200 0.015 0.000 0.814 175 S HN 0.828 nan 8.310 nan 0.000 0.477 176 E N 1.169 121.365 120.200 -0.006 0.000 2.448 176 E HA -0.054 4.496 4.350 0.334 0.000 0.203 176 E C 1.793 178.371 176.600 -0.037 0.000 1.046 176 E CA 0.907 57.294 56.400 -0.022 0.000 0.871 176 E CB -0.004 29.678 29.700 -0.029 0.000 0.790 176 E HN 0.548 nan 8.360 nan 0.000 0.545 177 K N -1.150 119.231 120.400 -0.031 0.000 2.172 177 K HA 0.086 4.607 4.320 0.334 0.000 0.203 177 K C 1.990 178.576 176.600 -0.024 0.000 1.040 177 K CA 0.582 56.845 56.287 -0.039 0.000 0.974 177 K CB 0.064 32.543 32.500 -0.036 0.000 0.857 177 K HN -0.081 nan 8.250 nan 0.000 0.464 178 V N 2.958 122.865 119.914 -0.011 0.000 2.231 178 V HA -0.326 3.994 4.120 0.334 0.000 0.248 178 V C 1.727 177.816 176.094 -0.008 0.000 1.054 178 V CA 2.098 64.395 62.300 -0.005 0.000 1.015 178 V CB -0.488 31.336 31.823 0.002 0.000 0.638 178 V HN 0.337 nan 8.190 nan 0.000 0.444 179 D N -0.104 120.292 120.400 -0.007 0.000 2.228 179 D HA -0.149 4.691 4.640 0.334 0.000 0.203 179 D C 2.029 178.322 176.300 -0.012 0.000 0.988 179 D CA 1.521 55.516 54.000 -0.007 0.000 0.864 179 D CB -0.072 40.725 40.800 -0.006 0.000 0.928 179 D HN 0.399 nan 8.370 nan 0.000 0.469 180 V N 0.811 120.714 119.914 -0.019 0.000 2.667 180 V HA -0.154 4.166 4.120 0.334 0.000 0.252 180 V C 2.430 178.513 176.094 -0.018 0.000 1.065 180 V CA 0.798 63.084 62.300 -0.023 0.000 1.083 180 V CB -0.216 31.585 31.823 -0.037 0.000 0.692 180 V HN 0.158 nan 8.190 nan 0.000 0.468 181 L N -0.486 120.728 121.223 -0.015 0.000 2.071 181 L HA -0.014 4.526 4.340 0.334 0.000 0.201 181 L C 2.770 179.637 176.870 -0.007 0.000 1.076 181 L CA 1.276 56.109 54.840 -0.012 0.000 0.755 181 L CB -0.738 41.315 42.059 -0.011 0.000 0.915 181 L HN 0.144 nan 8.230 nan 0.000 0.445 182 R N 0.843 121.340 120.500 -0.004 0.000 2.096 182 R HA -0.180 4.360 4.340 0.334 0.000 0.240 182 R C 2.388 178.687 176.300 -0.003 0.000 1.139 182 R CA 1.487 57.586 56.100 -0.002 0.000 0.952 182 R CB -0.934 29.366 30.300 -0.000 0.000 0.854 182 R HN 0.370 nan 8.270 nan 0.000 0.436 183 A N 1.583 124.400 122.820 -0.004 0.000 1.948 183 A HA -0.136 4.384 4.320 0.334 0.000 0.220 183 A C 2.080 179.661 177.584 -0.005 0.000 1.177 183 A CA 1.198 53.232 52.037 -0.005 0.000 0.636 183 A CB -0.471 18.526 19.000 -0.006 0.000 0.815 183 A HN 0.268 nan 8.150 nan 0.000 0.449 184 L N -1.127 120.092 121.223 -0.006 0.000 2.645 184 L HA 0.202 4.742 4.340 0.334 0.000 0.235 184 L C 1.557 178.426 176.870 -0.003 0.000 1.150 184 L CA 0.596 55.432 54.840 -0.006 0.000 0.911 184 L CB -0.083 41.971 42.059 -0.008 0.000 1.077 184 L HN 0.632 nan 8.230 nan 0.000 0.438 185 G N -0.881 107.918 108.800 -0.001 0.000 2.176 185 G HA2 -0.312 3.848 3.960 0.334 0.000 0.253 185 G HA3 -0.312 3.848 3.960 0.334 0.000 0.253 185 G C 0.504 175.408 174.900 0.006 0.000 0.979 185 G CA 0.124 45.225 45.100 0.002 0.000 0.641 185 G HN 0.582 nan 8.290 nan 0.000 0.530 186 A N -0.152 122.670 122.820 0.004 0.000 2.346 186 A HA 0.629 5.149 4.320 0.334 0.000 0.252 186 A C 0.345 177.932 177.584 0.004 0.000 1.089 186 A CA 0.359 52.399 52.037 0.005 0.000 0.797 186 A CB 0.332 19.331 19.000 -0.001 0.000 1.047 186 A HN 0.500 nan 8.150 nan 0.000 0.494 187 E N 0.785 120.988 120.200 0.004 0.000 2.176 187 E HA 0.413 4.963 4.350 0.334 0.000 0.267 187 E C -0.864 175.736 176.600 0.001 0.000 0.893 187 E CA -0.601 55.802 56.400 0.004 0.000 0.761 187 E CB 1.771 31.474 29.700 0.006 0.000 1.133 187 E HN 0.578 nan 8.360 nan 0.000 0.409 188 I N 0.039 120.610 120.570 0.002 0.000 2.354 188 I HA 0.446 4.816 4.170 0.334 0.000 0.292 188 I C -0.355 175.766 176.117 0.006 0.000 0.989 188 I CA -0.996 60.305 61.300 0.002 0.000 1.188 188 I CB 0.969 38.971 38.000 0.004 0.000 1.342 188 I HN 0.138 nan 8.210 nan 0.000 0.457 189 V N 6.685 126.602 119.914 0.006 0.000 2.407 189 V HA 0.368 4.688 4.120 0.334 0.000 0.278 189 V C 0.894 176.998 176.094 0.016 0.000 1.037 189 V CA -0.772 61.534 62.300 0.010 0.000 0.900 189 V CB 1.179 33.007 31.823 0.008 0.000 0.983 189 V HN 0.616 nan 8.190 nan 0.000 0.459 190 R N 2.602 123.113 120.500 0.018 0.000 3.206 190 R HA 0.093 4.633 4.340 0.334 0.000 0.209 190 R C 0.427 176.745 176.300 0.029 0.000 1.632 190 R CA -0.094 56.019 56.100 0.022 0.000 1.234 190 R CB -0.762 29.550 30.300 0.020 0.000 1.270 190 R HN 0.656 nan 8.270 nan 0.000 0.665 191 T N 4.549 119.124 114.554 0.035 0.000 2.765 191 T HA -0.005 4.545 4.350 0.334 0.000 0.275 191 T C -1.895 172.837 174.700 0.052 0.000 1.007 191 T CA -0.286 61.844 62.100 0.049 0.000 1.175 191 T CB 0.249 69.159 68.868 0.069 0.000 0.993 191 T HN 0.242 nan 8.240 nan 0.000 0.510 192 P HA 0.176 nan 4.420 nan 0.000 0.272 192 P C 0.340 177.675 177.300 0.059 0.000 1.240 192 P CA -0.364 62.763 63.100 0.045 0.000 0.791 192 P CB 0.380 32.102 31.700 0.036 0.000 0.978 203 H N 1.261 120.373 119.070 0.070 0.000 3.818 203 H HA -0.056 4.701 4.556 0.334 0.000 0.360 203 H C 0.001 175.398 175.328 0.115 0.000 1.008 203 H CA 0.460 56.555 56.048 0.078 0.000 1.104 203 H CB -2.115 27.692 29.762 0.076 0.000 1.415 203 H HN 1.319 nan 8.280 nan 0.000 0.372 204 V N 0.326 120.343 119.914 0.172 0.000 3.983 204 V HA -0.274 4.046 4.120 0.334 0.000 0.229 204 V C 1.544 177.777 176.094 0.231 0.000 0.420 204 V CA 2.038 64.449 62.300 0.185 0.000 0.955 204 V CB -2.180 29.831 31.823 0.313 0.000 1.033 204 V HN 1.301 nan 8.190 nan 0.000 1.286 205 G N -1.086 107.794 108.800 0.132 0.000 2.884 205 G HA2 0.220 4.380 3.960 0.334 0.000 0.198 205 G HA3 0.220 4.380 3.960 0.334 0.000 0.198 205 G C 0.804 175.770 174.900 0.111 0.000 1.083 205 G CA 0.636 45.812 45.100 0.127 0.000 0.740 205 G HN 0.527 nan 8.290 nan 0.000 0.690 206 V N 2.027 121.984 119.914 0.071 0.000 3.141 206 V HA 0.068 4.388 4.120 0.334 0.000 0.265 206 V C 2.886 178.997 176.094 0.029 0.000 1.126 206 V CA 1.643 63.974 62.300 0.050 0.000 1.141 206 V CB -0.134 31.714 31.823 0.041 0.000 0.743 206 V HN 0.459 nan 8.190 nan 0.000 0.492 207 A N -0.670 122.158 122.820 0.012 0.000 1.843 207 A HA -0.108 4.413 4.320 0.334 0.000 0.213 207 A C 1.976 179.482 177.584 -0.129 0.000 1.202 207 A CA 0.992 52.958 52.037 -0.117 0.000 0.607 207 A CB -0.531 18.304 19.000 -0.275 0.000 0.847 207 A HN 0.596 nan 8.150 nan 0.000 0.445 208 W N 0.113 121.430 121.300 0.029 0.000 2.699 208 W HA 0.082 4.943 4.660 0.336 0.000 0.249 208 W C 1.779 178.302 176.519 0.006 0.000 1.280 208 W CA 0.729 58.084 57.345 0.017 0.000 1.345 208 W CB -0.195 29.277 29.460 0.020 0.000 1.128 208 W HN 0.349 nan 8.180 nan 0.000 0.642 209 R N -0.244 120.365 120.500 0.182 0.000 2.310 209 R HA 0.087 4.628 4.340 0.334 0.000 0.202 209 R C 1.951 178.287 176.300 0.061 0.000 0.933 209 R CA 0.163 56.329 56.100 0.110 0.000 1.054 209 R CB -0.069 30.284 30.300 0.089 0.000 0.985 209 R HN 0.174 nan 8.270 nan 0.000 0.489 210 L N -0.522 120.725 121.223 0.040 0.000 2.467 210 L HA 0.097 4.638 4.340 0.334 0.000 0.213 210 L C 1.945 178.818 176.870 0.005 0.000 1.053 210 L CA 0.399 55.245 54.840 0.011 0.000 0.847 210 L CB 0.062 42.113 42.059 -0.014 0.000 1.075 210 L HN 0.035 nan 8.230 nan 0.000 0.479 211 K N 0.286 120.690 120.400 0.006 0.000 2.442 211 K HA -0.142 4.378 4.320 0.334 0.000 0.199 211 K C 1.319 177.924 176.600 0.009 0.000 1.044 211 K CA 1.095 57.381 56.287 -0.003 0.000 0.941 211 K CB 0.197 32.712 32.500 0.025 0.000 0.759 211 K HN 0.382 nan 8.250 nan 0.000 0.472 212 N N 0.542 119.260 118.700 0.030 0.000 2.368 212 N HA -0.074 4.866 4.740 0.334 0.000 0.178 212 N C 1.133 176.650 175.510 0.012 0.000 1.021 212 N CA 0.832 53.896 53.050 0.024 0.000 0.875 212 N CB -0.008 38.503 38.487 0.039 0.000 1.020 212 N HN 0.300 nan 8.380 nan 0.000 0.433 213 E N 0.753 120.961 120.200 0.014 0.000 2.208 213 E HA 0.026 4.576 4.350 0.334 0.000 0.193 213 E C 0.218 176.820 176.600 0.004 0.000 0.988 213 E CA 0.553 56.959 56.400 0.010 0.000 0.828 213 E CB 0.226 29.933 29.700 0.011 0.000 0.763 213 E HN 0.336 nan 8.360 nan 0.000 0.478 214 I N 2.543 123.112 120.570 -0.001 0.000 2.307 214 I HA 0.187 4.557 4.170 0.334 0.000 0.289 214 I C -2.369 173.740 176.117 -0.013 0.000 1.021 214 I CA -2.386 58.911 61.300 -0.004 0.000 1.224 214 I CB 1.156 39.153 38.000 -0.005 0.000 1.376 214 I HN -0.316 nan 8.210 nan 0.000 0.470 215 P HA -0.001 nan 4.420 nan 0.000 0.266 215 P C -0.076 177.216 177.300 -0.014 0.000 1.193 215 P CA 0.251 63.344 63.100 -0.011 0.000 0.770 215 P CB 0.271 31.971 31.700 0.001 0.000 0.836 216 N N -1.563 117.120 118.700 -0.028 0.000 2.696 216 N HA -0.187 4.753 4.740 0.334 0.000 0.249 216 N C 0.163 175.654 175.510 -0.032 0.000 1.090 216 N CA 0.915 53.953 53.050 -0.019 0.000 0.716 216 N CB -1.451 37.059 38.487 0.038 0.000 1.020 216 N HN 0.345 nan 8.380 nan 0.000 0.548 217 S N -0.631 115.008 115.700 -0.100 0.000 2.634 217 S HA 0.327 4.997 4.470 0.334 0.000 0.261 217 S C -0.193 174.258 174.600 -0.249 0.000 1.271 217 S CA -0.040 58.106 58.200 -0.089 0.000 0.985 217 S CB 0.875 64.034 63.200 -0.070 0.000 0.968 217 S HN 0.345 nan 8.310 nan 0.000 0.568 218 H N 0.318 119.354 119.070 -0.057 0.000 3.079 218 H HA 0.442 5.198 4.556 0.334 0.000 0.356 218 H C -1.210 174.064 175.328 -0.090 0.000 1.221 218 H CA -0.477 55.530 56.048 -0.068 0.000 1.185 218 H CB 1.215 30.909 29.762 -0.112 0.000 1.882 218 H HN 0.500 nan 8.280 nan 0.000 0.543 219 I N 4.028 124.650 120.570 0.086 0.000 2.542 219 I HA 0.150 4.520 4.170 0.334 0.000 0.278 219 I C -0.499 175.637 176.117 0.031 0.000 1.069 219 I CA -0.312 60.968 61.300 -0.033 0.000 1.100 219 I CB 1.481 39.366 38.000 -0.191 0.000 1.204 219 I HN 0.145 nan 8.210 nan 0.000 0.470 220 L N 5.103 126.319 121.223 -0.013 0.000 2.282 220 L HA 0.320 4.860 4.340 0.334 0.000 0.287 220 L C 0.062 176.917 176.870 -0.025 0.000 1.075 220 L CA -0.149 54.686 54.840 -0.008 0.000 0.839 220 L CB 0.369 42.400 42.059 -0.046 0.000 1.219 220 L HN 0.507 nan 8.230 nan 0.000 0.434 221 D N 3.241 123.661 120.400 0.033 0.000 2.280 221 D HA 0.060 4.900 4.640 0.334 0.000 0.243 221 D C 0.956 177.261 176.300 0.008 0.000 1.129 221 D CA -0.291 53.734 54.000 0.042 0.000 0.848 221 D CB 1.495 42.422 40.800 0.213 0.000 1.107 221 D HN 0.613 nan 8.370 nan 0.000 0.471 222 Q N 3.327 123.060 119.800 -0.113 0.000 2.123 222 Q HA -0.176 4.364 4.340 0.334 0.000 0.199 222 Q C 0.775 176.727 176.000 -0.079 0.000 0.966 222 Q CA 1.035 56.740 55.803 -0.164 0.000 0.845 222 Q CB -0.379 28.165 28.738 -0.323 0.000 0.907 222 Q HN 0.505 nan 8.270 nan 0.000 0.439 223 Y N 1.344 121.683 120.300 0.066 0.000 2.619 223 Y HA 0.142 4.893 4.550 0.335 0.000 0.308 223 Y C 0.436 176.406 175.900 0.116 0.000 1.192 223 Y CA 0.341 58.497 58.100 0.094 0.000 1.319 223 Y CB 0.049 38.598 38.460 0.148 0.000 1.030 223 Y HN 0.114 nan 8.280 nan 0.000 0.517 224 R N 1.930 122.560 120.500 0.216 0.000 2.695 224 R HA 0.240 4.780 4.340 0.334 0.000 0.288 224 R C -1.650 174.721 176.300 0.119 0.000 1.344 224 R CA -0.197 56.005 56.100 0.170 0.000 1.005 224 R CB 0.322 30.730 30.300 0.179 0.000 1.233 224 R HN 0.203 nan 8.270 nan 0.000 0.442 225 N N 3.409 122.164 118.700 0.091 0.000 4.961 225 N HA -0.040 4.900 4.740 0.334 0.000 0.150 225 N C -0.651 174.885 175.510 0.043 0.000 1.269 225 N CA 0.494 53.582 53.050 0.063 0.000 0.971 225 N CB 0.498 39.010 38.487 0.041 0.000 1.663 225 N HN 0.529 nan 8.380 nan 0.000 0.929 226 A N 1.637 124.489 122.820 0.053 0.000 2.070 226 A HA -0.044 4.476 4.320 0.334 0.000 0.220 226 A C 1.824 179.408 177.584 0.000 0.000 1.159 226 A CA 1.822 53.882 52.037 0.039 0.000 0.656 226 A CB -0.235 18.825 19.000 0.100 0.000 0.800 226 A HN 0.604 nan 8.150 nan 0.000 0.453 227 S N 0.447 116.146 115.700 -0.001 0.000 2.528 227 S HA -0.147 4.523 4.470 0.334 0.000 0.244 227 S C 1.850 176.402 174.600 -0.080 0.000 0.982 227 S CA 1.015 59.194 58.200 -0.035 0.000 0.953 227 S CB -0.401 62.781 63.200 -0.031 0.000 0.754 227 S HN 0.785 nan 8.310 nan 0.000 0.529 228 N N 2.162 120.822 118.700 -0.067 0.000 2.178 228 N HA 0.016 4.956 4.740 0.334 0.000 0.189 228 N C -1.145 174.298 175.510 -0.111 0.000 1.048 228 N CA 0.813 53.801 53.050 -0.103 0.000 0.855 228 N CB -0.929 37.536 38.487 -0.035 0.000 1.028 228 N HN 0.195 nan 8.380 nan 0.000 0.441 229 P HA -0.057 nan 4.420 nan 0.000 0.223 229 P C 1.794 179.101 177.300 0.011 0.000 1.151 229 P CA 0.866 63.983 63.100 0.027 0.000 0.787 229 P CB 0.057 31.759 31.700 0.004 0.000 0.788 230 L N -0.318 120.879 121.223 -0.043 0.000 2.056 230 L HA -0.103 4.437 4.340 0.334 0.000 0.207 230 L C 2.871 179.763 176.870 0.037 0.000 1.078 230 L CA 1.494 56.331 54.840 -0.006 0.000 0.749 230 L CB -1.244 40.790 42.059 -0.042 0.000 0.901 230 L HN -0.067 nan 8.230 nan 0.000 0.433 231 A N -0.430 122.337 122.820 -0.089 0.000 1.865 231 A HA -0.270 4.250 4.320 0.334 0.000 0.217 231 A C 2.138 179.674 177.584 -0.079 0.000 1.191 231 A CA 1.834 53.786 52.037 -0.142 0.000 0.623 231 A CB -0.900 17.917 19.000 -0.306 0.000 0.826 231 A HN 0.436 nan 8.150 nan 0.000 0.444 232 H N -2.680 116.405 119.070 0.024 0.000 2.421 232 H HA -0.135 4.619 4.556 0.330 0.000 0.298 232 H C 1.856 177.197 175.328 0.022 0.000 1.087 232 H CA 1.638 57.689 56.048 0.006 0.000 1.330 232 H CB -0.543 29.214 29.762 -0.008 0.000 1.388 232 H HN 0.767 nan 8.280 nan 0.000 0.526 233 Y N 1.368 121.683 120.300 0.026 0.000 2.286 233 Y HA -0.114 4.636 4.550 0.333 0.000 0.293 233 Y C 1.768 177.649 175.900 -0.032 0.000 1.124 233 Y CA 1.152 59.236 58.100 -0.028 0.000 1.178 233 Y CB 0.312 38.735 38.460 -0.063 0.000 1.010 233 Y HN -0.004 nan 8.280 nan 0.000 0.536 234 D N -1.081 119.442 120.400 0.204 0.000 2.162 234 D HA -0.082 4.758 4.640 0.334 0.000 0.205 234 D C 2.039 178.343 176.300 0.007 0.000 0.964 234 D CA 1.983 56.056 54.000 0.122 0.000 0.847 234 D CB -0.073 40.822 40.800 0.159 0.000 0.988 234 D HN 0.520 nan 8.370 nan 0.000 0.480 235 T N -2.796 111.764 114.554 0.010 0.000 3.111 235 T HA 0.034 4.584 4.350 0.334 0.000 0.236 235 T C 2.067 176.761 174.700 -0.010 0.000 0.984 235 T CA 0.703 62.800 62.100 -0.006 0.000 1.195 235 T CB -0.565 68.303 68.868 -0.000 0.000 0.929 235 T HN -0.160 nan 8.240 nan 0.000 0.431 236 T N 2.534 117.106 114.554 0.029 0.000 2.701 236 T HA 0.142 4.692 4.350 0.334 0.000 0.263 236 T C 2.475 177.154 174.700 -0.034 0.000 1.040 236 T CA 1.402 63.517 62.100 0.026 0.000 1.147 236 T CB -0.921 68.011 68.868 0.106 0.000 0.865 236 T HN 0.530 nan 8.240 nan 0.000 0.426 237 A N 1.661 124.450 122.820 -0.050 0.000 1.948 237 A HA -0.201 4.320 4.320 0.334 0.000 0.220 237 A C 2.082 179.589 177.584 -0.129 0.000 1.177 237 A CA 2.054 54.021 52.037 -0.116 0.000 0.636 237 A CB -0.672 18.213 19.000 -0.191 0.000 0.815 237 A HN 0.361 nan 8.150 nan 0.000 0.449 238 D N -1.063 119.266 120.400 -0.119 0.000 2.289 238 D HA 0.013 4.853 4.640 0.334 0.000 0.207 238 D C 2.009 178.266 176.300 -0.071 0.000 0.966 238 D CA 0.731 54.669 54.000 -0.105 0.000 0.868 238 D CB -0.094 40.645 40.800 -0.100 0.000 0.943 238 D HN 0.633 nan 8.370 nan 0.000 0.514 239 E N 0.187 120.352 120.200 -0.058 0.000 2.028 239 E HA -0.113 4.437 4.350 0.334 0.000 0.191 239 E C 2.239 178.807 176.600 -0.053 0.000 0.988 239 E CA 0.486 56.858 56.400 -0.048 0.000 0.799 239 E CB 0.031 29.708 29.700 -0.039 0.000 0.755 239 E HN 0.268 nan 8.360 nan 0.000 0.447 240 I N 1.277 121.810 120.570 -0.062 0.000 2.113 240 I HA -0.332 4.038 4.170 0.334 0.000 0.242 240 I C 2.377 178.456 176.117 -0.063 0.000 1.064 240 I CA 1.299 62.559 61.300 -0.066 0.000 1.320 240 I CB -0.221 37.731 38.000 -0.079 0.000 1.028 240 I HN 0.146 nan 8.210 nan 0.000 0.406 241 L N 0.080 121.261 121.223 -0.069 0.000 2.549 241 L HA -0.191 4.349 4.340 0.334 0.000 0.229 241 L C 2.308 179.147 176.870 -0.051 0.000 1.158 241 L CA 0.672 55.474 54.840 -0.063 0.000 0.842 241 L CB -0.258 41.756 42.059 -0.075 0.000 0.952 241 L HN 0.368 nan 8.230 nan 0.000 0.452 242 Q N -0.356 119.415 119.800 -0.048 0.000 2.349 242 Q HA -0.079 4.462 4.340 0.334 0.000 0.209 242 Q C 1.853 177.832 176.000 -0.035 0.000 0.920 242 Q CA 0.805 56.585 55.803 -0.039 0.000 0.901 242 Q CB 0.216 28.932 28.738 -0.038 0.000 1.021 242 Q HN 0.410 nan 8.270 nan 0.000 0.519 243 Q N -1.310 118.467 119.800 -0.038 0.000 2.472 243 Q HA 0.078 4.618 4.340 0.334 0.000 0.208 243 Q C 0.593 176.574 176.000 -0.033 0.000 0.958 243 Q CA 0.615 56.397 55.803 -0.035 0.000 0.932 243 Q CB 0.428 29.144 28.738 -0.038 0.000 1.007 243 Q HN 0.350 nan 8.270 nan 0.000 0.508 244 C N 0.253 119.532 119.300 -0.035 0.000 3.243 244 C HA 0.148 4.808 4.460 0.334 0.000 0.286 244 C C -0.238 174.735 174.990 -0.029 0.000 1.373 244 C CA -0.502 58.497 59.018 -0.033 0.000 1.749 244 C CB -0.531 27.186 27.740 -0.038 0.000 2.313 244 C HN 0.577 nan 8.230 nan 0.000 0.644 245 D N 0.259 120.643 120.400 -0.028 0.000 2.945 245 D HA -0.136 4.705 4.640 0.334 0.000 0.225 245 D C 1.304 177.589 176.300 -0.025 0.000 1.158 245 D CA 1.416 55.402 54.000 -0.024 0.000 0.805 245 D CB -1.309 39.479 40.800 -0.020 0.000 1.098 245 D HN 0.705 nan 8.370 nan 0.000 0.426 246 G N -0.626 108.156 108.800 -0.031 0.000 2.220 246 G HA2 -0.420 3.740 3.960 0.334 0.000 0.269 246 G HA3 -0.420 3.740 3.960 0.334 0.000 0.269 246 G C 0.221 175.103 174.900 -0.029 0.000 0.977 246 G CA 0.655 45.736 45.100 -0.032 0.000 0.634 246 G HN 0.462 nan 8.290 nan 0.000 0.539 247 K N 0.301 120.685 120.400 -0.027 0.000 2.263 247 K HA 0.660 5.180 4.320 0.334 0.000 0.282 247 K C -0.356 176.227 176.600 -0.029 0.000 1.089 247 K CA -0.250 56.022 56.287 -0.024 0.000 0.907 247 K CB 1.525 34.013 32.500 -0.020 0.000 1.148 247 K HN 0.295 nan 8.250 nan 0.000 0.470 248 L N 1.965 123.169 121.223 -0.032 0.000 2.371 248 L HA 0.329 4.869 4.340 0.334 0.000 0.262 248 L C -0.146 176.702 176.870 -0.036 0.000 1.006 248 L CA -0.294 54.523 54.840 -0.039 0.000 0.818 248 L CB 2.169 44.199 42.059 -0.049 0.000 1.354 248 L HN 0.620 nan 8.230 nan 0.000 0.415 249 D N 2.878 123.254 120.400 -0.041 0.000 2.473 249 D HA 0.228 5.068 4.640 0.334 0.000 0.242 249 D C -0.272 176.000 176.300 -0.047 0.000 1.106 249 D CA 0.389 54.367 54.000 -0.037 0.000 0.854 249 D CB 1.725 42.506 40.800 -0.031 0.000 1.192 249 D HN 0.310 nan 8.370 nan 0.000 0.503 250 M N 1.004 120.566 119.600 -0.063 0.000 2.605 250 M HA 0.312 4.992 4.480 0.334 0.000 0.281 250 M C -2.440 173.799 176.300 -0.102 0.000 1.166 250 M CA -0.642 54.609 55.300 -0.082 0.000 0.875 250 M CB 2.715 35.263 32.600 -0.087 0.000 1.732 250 M HN -0.100 nan 8.290 nan 0.000 0.504 251 L N 4.141 125.290 121.223 -0.125 0.000 2.446 251 L HA 0.652 5.192 4.340 0.334 0.000 0.268 251 L C -1.612 175.149 176.870 -0.182 0.000 0.975 251 L CA -0.419 54.335 54.840 -0.143 0.000 0.848 251 L CB 1.854 43.833 42.059 -0.133 0.000 1.225 251 L HN 0.518 nan 8.230 nan 0.000 0.410 252 V N 3.266 123.061 119.914 -0.197 0.000 2.785 252 V HA 0.906 5.226 4.120 0.334 0.000 0.300 252 V C 0.403 176.368 176.094 -0.214 0.000 1.062 252 V CA 0.008 62.164 62.300 -0.240 0.000 1.029 252 V CB 1.223 32.886 31.823 -0.266 0.000 1.024 252 V HN 0.933 nan 8.190 nan 0.000 0.477 253 A N 2.383 125.069 122.820 -0.225 0.000 2.500 253 A HA 0.606 5.126 4.320 0.334 0.000 0.291 253 A C -0.388 177.099 177.584 -0.162 0.000 1.048 253 A CA -0.426 51.497 52.037 -0.191 0.000 0.791 253 A CB 1.275 20.157 19.000 -0.195 0.000 1.309 253 A HN 0.640 nan 8.150 nan 0.000 0.397 254 S N 0.385 116.011 115.700 -0.124 0.000 2.572 254 S HA 0.455 5.125 4.470 0.334 0.000 0.279 254 S C 0.178 174.759 174.600 -0.032 0.000 1.341 254 S CA -0.135 58.018 58.200 -0.078 0.000 1.043 254 S CB 0.743 63.894 63.200 -0.081 0.000 0.887 254 S HN 0.809 nan 8.310 nan 0.000 0.516 255 V N 2.653 122.595 119.914 0.047 0.000 2.448 255 V HA 0.686 5.006 4.120 0.334 0.000 0.295 255 V C 0.835 177.002 176.094 0.122 0.000 1.025 255 V CA -0.343 62.027 62.300 0.116 0.000 0.859 255 V CB 1.252 33.249 31.823 0.289 0.000 0.988 255 V HN 1.009 nan 8.190 nan 0.000 0.431 256 G N 2.388 111.258 108.800 0.117 0.000 2.542 256 G HA2 0.132 4.292 3.960 0.334 0.000 0.208 256 G HA3 0.132 4.292 3.960 0.334 0.000 0.208 256 G C 1.322 176.343 174.900 0.202 0.000 1.976 256 G CA 0.787 45.969 45.100 0.138 0.000 0.722 256 G HN 0.661 nan 8.290 nan 0.000 0.798 257 T N -1.482 113.201 114.554 0.216 0.000 2.929 257 T HA 0.250 4.801 4.350 0.334 0.000 0.271 257 T C 2.056 176.898 174.700 0.236 0.000 1.085 257 T CA 1.590 63.878 62.100 0.314 0.000 1.125 257 T CB -0.276 68.668 68.868 0.127 0.000 0.874 257 T HN 1.977 nan 8.240 nan 0.000 0.494 258 G N 0.285 109.190 108.800 0.175 0.000 2.268 258 G HA2 -0.218 3.942 3.960 0.334 0.000 0.240 258 G HA3 -0.218 3.942 3.960 0.334 0.000 0.240 258 G C 1.264 176.235 174.900 0.119 0.000 1.010 258 G CA 0.172 45.367 45.100 0.158 0.000 0.618 258 G HN 0.983 nan 8.290 nan 0.000 0.516 259 G N -0.007 108.873 108.800 0.133 0.000 2.485 259 G HA2 -0.025 4.135 3.960 0.334 0.000 0.221 259 G HA3 -0.025 4.135 3.960 0.334 0.000 0.221 259 G C 1.614 176.638 174.900 0.207 0.000 1.115 259 G CA 2.511 47.702 45.100 0.151 0.000 0.751 259 G HN 0.687 nan 8.290 nan 0.000 0.567 260 T N 0.659 115.275 114.554 0.104 0.000 2.706 260 T HA 0.004 4.555 4.350 0.334 0.000 0.255 260 T C 2.279 176.911 174.700 -0.114 0.000 1.048 260 T CA 0.807 62.816 62.100 -0.152 0.000 1.153 260 T CB -0.202 68.438 68.868 -0.379 0.000 0.865 260 T HN 0.223 nan 8.240 nan 0.000 0.414 261 I N 1.034 121.548 120.570 -0.094 0.000 2.264 261 I HA -0.240 4.130 4.170 0.334 0.000 0.248 261 I C 2.198 178.269 176.117 -0.077 0.000 1.111 261 I CA 1.292 62.527 61.300 -0.109 0.000 1.382 261 I CB -0.262 37.660 38.000 -0.130 0.000 1.060 261 I HN 0.268 nan 8.210 nan 0.000 0.418 262 T N 0.512 115.048 114.554 -0.030 0.000 2.588 262 T HA -0.123 4.427 4.350 0.334 0.000 0.261 262 T C 1.766 176.438 174.700 -0.047 0.000 1.069 262 T CA 1.502 63.578 62.100 -0.041 0.000 1.172 262 T CB -1.181 67.684 68.868 -0.006 0.000 0.863 262 T HN 0.589 nan 8.240 nan 0.000 0.408 263 G N 1.397 110.214 108.800 0.029 0.000 2.556 263 G HA2 -0.243 3.917 3.960 0.334 0.000 0.220 263 G HA3 -0.243 3.917 3.960 0.334 0.000 0.220 263 G C 1.570 176.514 174.900 0.074 0.000 1.156 263 G CA 1.027 46.198 45.100 0.120 0.000 0.766 263 G HN 0.515 nan 8.290 nan 0.000 0.583 264 I N 1.183 121.745 120.570 -0.013 0.000 2.202 264 I HA -0.144 4.226 4.170 0.334 0.000 0.242 264 I C 3.341 179.394 176.117 -0.106 0.000 1.091 264 I CA 0.895 62.144 61.300 -0.086 0.000 1.368 264 I CB -0.359 37.575 38.000 -0.109 0.000 1.058 264 I HN 0.268 nan 8.210 nan 0.000 0.410 265 A N 0.960 123.718 122.820 -0.104 0.000 1.892 265 A HA -0.256 4.265 4.320 0.334 0.000 0.218 265 A C 2.400 179.907 177.584 -0.128 0.000 1.188 265 A CA 1.816 53.786 52.037 -0.112 0.000 0.631 265 A CB -0.679 18.251 19.000 -0.116 0.000 0.822 265 A HN 0.308 nan 8.150 nan 0.000 0.447 266 R N -1.012 119.360 120.500 -0.214 0.000 2.081 266 R HA -0.137 4.404 4.340 0.334 0.000 0.235 266 R C 2.323 178.635 176.300 0.019 0.000 1.131 266 R CA 1.674 57.571 56.100 -0.339 0.000 0.960 266 R CB -0.167 29.678 30.300 -0.758 0.000 0.856 266 R HN 0.437 nan 8.270 nan 0.000 0.436 267 K N 0.707 121.039 120.400 -0.113 0.000 2.062 267 K HA -0.089 4.431 4.320 0.334 0.000 0.205 267 K C 1.733 178.238 176.600 -0.158 0.000 1.051 267 K CA 1.071 57.139 56.287 -0.366 0.000 0.941 267 K CB -0.344 31.711 32.500 -0.741 0.000 0.719 267 K HN 0.010 nan 8.250 nan 0.000 0.440 268 L N 1.157 122.309 121.223 -0.118 0.000 2.109 268 L HA -0.021 4.519 4.340 0.334 0.000 0.207 268 L C 1.710 178.569 176.870 -0.018 0.000 1.086 268 L CA 1.744 56.540 54.840 -0.075 0.000 0.760 268 L CB -0.314 41.695 42.059 -0.083 0.000 0.910 268 L HN 0.107 nan 8.230 nan 0.000 0.437 269 K N -0.790 119.626 120.400 0.026 0.000 2.217 269 K HA -0.136 4.384 4.320 0.334 0.000 0.202 269 K C 1.889 178.558 176.600 0.115 0.000 1.051 269 K CA 0.998 57.334 56.287 0.081 0.000 0.952 269 K CB 0.070 32.656 32.500 0.144 0.000 0.736 269 K HN 0.462 nan 8.250 nan 0.000 0.453 270 E N 0.727 121.011 120.200 0.140 0.000 2.016 270 E HA -0.095 4.456 4.350 0.334 0.000 0.190 270 E C 1.959 178.596 176.600 0.062 0.000 0.985 270 E CA 0.922 57.410 56.400 0.147 0.000 0.802 270 E CB 0.319 30.147 29.700 0.214 0.000 0.762 270 E HN 0.066 nan 8.360 nan 0.000 0.448 271 K N -0.197 120.212 120.400 0.014 0.000 2.067 271 K HA 0.061 4.581 4.320 0.334 0.000 0.203 271 K C 0.687 177.281 176.600 -0.009 0.000 1.048 271 K CA 0.303 56.584 56.287 -0.010 0.000 0.954 271 K CB -0.120 32.353 32.500 -0.045 0.000 0.737 271 K HN 0.080 nan 8.250 nan 0.000 0.444 272 C N 4.081 123.371 119.300 -0.015 0.000 2.206 272 C HA 0.271 4.931 4.460 0.334 0.000 0.324 272 C C -1.195 173.795 174.990 -0.000 0.000 1.120 272 C CA -1.921 57.089 59.018 -0.014 0.000 1.546 272 C CB 0.562 28.285 27.740 -0.029 0.000 2.023 272 C HN 0.283 nan 8.230 nan 0.000 0.448 273 P HA -0.053 nan 4.420 nan 0.000 0.213 273 P C 1.647 178.955 177.300 0.012 0.000 1.170 273 P CA 1.937 65.049 63.100 0.020 0.000 0.889 273 P CB 0.070 31.782 31.700 0.020 0.000 0.782 274 G N 0.300 109.103 108.800 0.005 0.000 2.505 274 G HA2 -0.296 3.864 3.960 0.334 0.000 0.220 274 G HA3 -0.296 3.864 3.960 0.334 0.000 0.220 274 G C 0.855 175.751 174.900 -0.006 0.000 1.145 274 G CA 0.631 45.732 45.100 0.001 0.000 0.761 274 G HN 0.471 nan 8.290 nan 0.000 0.571 275 C N 1.565 120.857 119.300 -0.013 0.000 2.494 275 C HA 0.216 4.876 4.460 0.334 0.000 0.399 275 C C 1.523 176.498 174.990 -0.025 0.000 1.388 275 C CA -0.511 58.492 59.018 -0.025 0.000 1.657 275 C CB -0.543 27.176 27.740 -0.035 0.000 2.585 275 C HN 0.476 nan 8.230 nan 0.000 0.601 276 R N 3.437 123.914 120.500 -0.038 0.000 2.601 276 R HA 0.719 5.259 4.340 0.334 0.000 0.220 276 R C -0.671 175.589 176.300 -0.066 0.000 1.329 276 R CA -0.626 55.450 56.100 -0.041 0.000 1.043 276 R CB 0.509 30.784 30.300 -0.042 0.000 1.807 276 R HN 0.593 nan 8.270 nan 0.000 0.537 277 I N 1.545 122.063 120.570 -0.086 0.000 2.702 277 I HA 0.301 4.671 4.170 0.334 0.000 0.287 277 I C -0.993 175.015 176.117 -0.181 0.000 1.342 277 I CA -0.359 60.861 61.300 -0.134 0.000 1.063 277 I CB 1.829 39.752 38.000 -0.128 0.000 1.331 277 I HN 0.408 nan 8.210 nan 0.000 0.427 278 I N 4.320 124.753 120.570 -0.229 0.000 2.533 278 I HA 0.651 5.021 4.170 0.334 0.000 0.290 278 I C 0.334 176.231 176.117 -0.368 0.000 1.056 278 I CA -0.264 60.873 61.300 -0.273 0.000 1.057 278 I CB 2.222 40.068 38.000 -0.256 0.000 1.240 278 I HN 0.653 nan 8.210 nan 0.000 0.423 279 G N 4.813 113.285 108.800 -0.546 0.000 2.519 279 G HA2 0.654 4.814 3.960 0.334 0.000 0.307 279 G HA3 0.654 4.814 3.960 0.334 0.000 0.307 279 G C -1.417 173.285 174.900 -0.330 0.000 1.266 279 G CA -0.414 44.327 45.100 -0.598 0.000 0.970 279 G HN 0.273 nan 8.290 nan 0.000 0.481 280 V N 1.439 121.296 119.914 -0.094 0.000 2.417 280 V HA 0.472 4.792 4.120 0.334 0.000 0.291 280 V C -1.045 175.180 176.094 0.218 0.000 1.024 280 V CA -0.604 61.749 62.300 0.090 0.000 0.861 280 V CB 1.760 33.561 31.823 -0.037 0.000 0.985 280 V HN 0.762 nan 8.190 nan 0.000 0.436 281 D N 6.426 126.997 120.400 0.284 0.000 2.502 281 D HA 0.485 5.325 4.640 0.334 0.000 0.249 281 D C -2.584 173.718 176.300 0.004 0.000 1.092 281 D CA -1.812 52.283 54.000 0.159 0.000 0.839 281 D CB 2.985 43.868 40.800 0.139 0.000 1.264 281 D HN 0.242 nan 8.370 nan 0.000 0.511 282 P HA 0.051 nan 4.420 nan 0.000 0.271 282 P C -0.293 176.930 177.300 -0.128 0.000 1.233 282 P CA -0.169 62.784 63.100 -0.245 0.000 0.789 282 P CB 0.992 32.285 31.700 -0.679 0.000 0.951 283 E N -0.359 119.813 120.200 -0.046 0.000 2.390 283 E HA 0.305 4.856 4.350 0.334 0.000 0.261 283 E C 0.930 177.603 176.600 0.122 0.000 1.076 283 E CA 0.245 56.668 56.400 0.038 0.000 0.905 283 E CB -0.145 29.594 29.700 0.065 0.000 0.984 283 E HN 0.794 nan 8.360 nan 0.000 0.427 284 G N 1.290 110.164 108.800 0.124 0.000 2.176 284 G HA2 -0.262 3.898 3.960 0.334 0.000 0.252 284 G HA3 -0.262 3.898 3.960 0.334 0.000 0.252 284 G C -0.033 175.004 174.900 0.229 0.000 1.024 284 G CA 0.590 45.798 45.100 0.179 0.000 0.755 284 G HN 0.463 nan 8.290 nan 0.000 0.507 285 S N -1.266 114.503 115.700 0.115 0.000 2.556 285 S HA 0.692 5.362 4.470 0.334 0.000 0.271 285 S C 0.426 175.017 174.600 -0.015 0.000 1.135 285 S CA -0.128 58.115 58.200 0.072 0.000 0.858 285 S CB 1.211 64.428 63.200 0.028 0.000 1.114 285 S HN 1.352 nan 8.310 nan 0.000 0.468 286 I N 1.531 122.075 120.570 -0.044 0.000 4.081 286 I HA 0.416 4.786 4.170 0.334 0.000 0.333 286 I C 0.040 176.062 176.117 -0.160 0.000 1.413 286 I CA 0.125 61.370 61.300 -0.092 0.000 1.110 286 I CB -0.145 37.816 38.000 -0.064 0.000 1.082 286 I HN 0.485 nan 8.210 nan 0.000 0.402 287 L N 1.929 123.060 121.223 -0.153 0.000 2.650 287 L HA 0.728 5.268 4.340 0.334 0.000 0.239 287 L C 0.359 176.839 176.870 -0.649 0.000 1.412 287 L CA -0.146 54.555 54.840 -0.232 0.000 1.219 287 L CB -1.091 40.940 42.059 -0.047 0.000 1.534 287 L HN 0.356 nan 8.230 nan 0.000 0.430 288 A N 0.499 122.890 122.820 -0.715 0.000 2.520 288 A HA 0.685 5.205 4.320 0.334 0.000 0.298 288 A C -0.748 176.365 177.584 -0.785 0.000 1.051 288 A CA -0.606 50.792 52.037 -1.065 0.000 0.690 288 A CB 1.543 20.255 19.000 -0.479 0.000 1.281 288 A HN 0.360 nan 8.150 nan 0.000 0.402 289 E N 1.175 120.774 120.200 -1.001 0.000 2.183 289 E HA 0.730 5.280 4.350 0.334 0.000 0.271 289 E C -2.753 173.789 176.600 -0.097 0.000 0.919 289 E CA -1.373 54.795 56.400 -0.387 0.000 0.781 289 E CB 2.278 31.835 29.700 -0.239 0.000 1.140 289 E HN 0.404 nan 8.360 nan 0.000 0.402 290 P HA -0.076 nan 4.420 nan 0.000 0.221 290 P C -0.357 176.902 177.300 -0.068 0.000 1.627 290 P CA 0.015 63.089 63.100 -0.044 0.000 1.316 290 P CB 0.342 32.031 31.700 -0.018 0.000 0.790 291 E N 3.018 123.176 120.200 -0.070 0.000 2.172 291 E HA -0.314 4.237 4.350 0.334 0.000 0.213 291 E C 1.401 177.967 176.600 -0.056 0.000 1.051 291 E CA 2.740 59.098 56.400 -0.070 0.000 0.860 291 E CB -0.191 29.478 29.700 -0.050 0.000 0.755 291 E HN 0.596 nan 8.360 nan 0.000 0.462 292 E N 0.153 120.328 120.200 -0.041 0.000 2.164 292 E HA -0.224 4.326 4.350 0.334 0.000 0.206 292 E C 2.157 178.737 176.600 -0.034 0.000 1.032 292 E CA 1.480 57.861 56.400 -0.031 0.000 0.832 292 E CB -0.537 29.148 29.700 -0.025 0.000 0.742 292 E HN 0.364 nan 8.360 nan 0.000 0.460 293 L N 0.676 121.872 121.223 -0.045 0.000 2.450 293 L HA -0.111 4.429 4.340 0.334 0.000 0.224 293 L C 0.842 177.689 176.870 -0.038 0.000 1.149 293 L CA 0.633 55.449 54.840 -0.041 0.000 0.816 293 L CB -0.174 41.859 42.059 -0.043 0.000 0.932 293 L HN 0.195 nan 8.230 nan 0.000 0.449 294 N N 0.197 118.869 118.700 -0.047 0.000 2.458 294 N HA 0.112 5.053 4.740 0.334 0.000 0.274 294 N C -0.481 175.017 175.510 -0.020 0.000 1.242 294 N CA 0.071 53.098 53.050 -0.039 0.000 0.904 294 N CB 0.707 39.156 38.487 -0.064 0.000 1.206 294 N HN 0.421 nan 8.380 nan 0.000 0.510 295 Q N 0.693 120.485 119.800 -0.012 0.000 2.425 295 Q HA 0.304 4.845 4.340 0.334 0.000 0.254 295 Q C -0.651 175.353 176.000 0.006 0.000 1.032 295 Q CA -0.153 55.648 55.803 -0.004 0.000 0.798 295 Q CB 2.048 30.781 28.738 -0.007 0.000 1.210 295 Q HN -0.048 nan 8.270 nan 0.000 0.491 296 T N 0.303 114.865 114.554 0.013 0.000 2.923 296 T HA 0.137 4.688 4.350 0.334 0.000 0.311 296 T C 0.001 174.714 174.700 0.022 0.000 1.183 296 T CA -0.520 61.593 62.100 0.021 0.000 1.020 296 T CB 1.393 70.281 68.868 0.033 0.000 1.165 296 T HN 0.378 nan 8.240 nan 0.000 0.482 297 E N 1.889 122.101 120.200 0.020 0.000 2.505 297 E HA 0.010 4.560 4.350 0.334 0.000 0.197 297 E C 0.430 177.043 176.600 0.022 0.000 1.111 297 E CA 0.294 56.704 56.400 0.016 0.000 0.887 297 E CB 0.178 29.885 29.700 0.012 0.000 0.913 297 E HN 0.511 nan 8.360 nan 0.000 0.517 298 Q N 0.042 119.862 119.800 0.034 0.000 2.290 298 Q HA 0.183 4.723 4.340 0.334 0.000 0.259 298 Q C -0.083 175.947 176.000 0.050 0.000 0.941 298 Q CA 0.066 55.898 55.803 0.047 0.000 0.912 298 Q CB 1.175 29.955 28.738 0.071 0.000 1.244 298 Q HN -0.122 nan 8.270 nan 0.000 0.441 299 T N 1.441 116.014 114.554 0.033 0.000 2.959 299 T HA 0.162 4.712 4.350 0.334 0.000 0.254 299 T C -0.347 174.337 174.700 -0.028 0.000 1.003 299 T CA 0.242 62.350 62.100 0.012 0.000 0.950 299 T CB 0.577 69.437 68.868 -0.013 0.000 1.090 299 T HN 0.488 nan 8.240 nan 0.000 0.503 300 T N 2.955 117.491 114.554 -0.030 0.000 2.881 300 T HA 0.546 5.096 4.350 0.334 0.000 0.291 300 T C -1.353 173.331 174.700 -0.026 0.000 0.990 300 T CA -0.769 61.248 62.100 -0.138 0.000 0.976 300 T CB 0.837 69.636 68.868 -0.115 0.000 0.970 300 T HN 0.289 nan 8.240 nan 0.000 0.438 301 Y N 0.455 120.804 120.300 0.081 0.000 2.361 301 Y HA 0.650 5.400 4.550 0.332 0.000 0.332 301 Y C 0.926 176.930 175.900 0.175 0.000 1.101 301 Y CA -1.347 56.824 58.100 0.117 0.000 1.137 301 Y CB 0.851 39.357 38.460 0.077 0.000 1.207 301 Y HN 0.397 nan 8.280 nan 0.000 0.463 302 E N 1.729 122.202 120.200 0.456 0.000 2.435 302 E HA 0.055 4.605 4.350 0.334 0.000 0.195 302 E C 0.208 177.132 176.600 0.541 0.000 1.029 302 E CA 0.185 56.910 56.400 0.542 0.000 0.865 302 E CB 0.154 30.352 29.700 0.829 0.000 0.833 302 E HN 0.547 nan 8.360 nan 0.000 0.510 303 V N 2.549 122.703 119.914 0.400 0.000 2.901 303 V HA -0.084 4.236 4.120 0.334 0.000 0.307 303 V C 0.613 176.834 176.094 0.211 0.000 1.084 303 V CA 0.652 63.019 62.300 0.112 0.000 1.184 303 V CB 0.419 32.168 31.823 -0.123 0.000 0.941 303 V HN 0.053 nan 8.190 nan 0.000 0.493 304 E N 2.264 122.510 120.200 0.077 0.000 2.176 304 E HA 0.556 5.106 4.350 0.334 0.000 0.267 304 E C 0.779 177.458 176.600 0.131 0.000 0.893 304 E CA 0.144 56.642 56.400 0.162 0.000 0.761 304 E CB 1.694 31.541 29.700 0.246 0.000 1.133 304 E HN 0.950 nan 8.360 nan 0.000 0.409 305 G N 2.829 111.714 108.800 0.141 0.000 2.232 305 G HA2 -0.235 3.925 3.960 0.334 0.000 0.226 305 G HA3 -0.235 3.925 3.960 0.334 0.000 0.226 305 G C 0.319 175.264 174.900 0.075 0.000 0.996 305 G CA 0.221 45.379 45.100 0.097 0.000 0.626 305 G HN 0.577 nan 8.290 nan 0.000 0.509 306 I N -1.543 119.057 120.570 0.050 0.000 3.100 306 I HA 0.810 5.180 4.170 0.334 0.000 0.312 306 I C 0.875 176.999 176.117 0.010 0.000 1.063 306 I CA -0.719 60.586 61.300 0.008 0.000 1.031 306 I CB 1.769 39.723 38.000 -0.078 0.000 1.243 306 I HN 1.654 nan 8.210 nan 0.000 0.483 307 G N 1.096 109.902 108.800 0.011 0.000 3.116 307 G HA2 -0.190 3.970 3.960 0.334 0.000 0.685 307 G HA3 -0.190 3.970 3.960 0.334 0.000 0.685 307 G C -1.456 173.616 174.900 0.287 0.000 1.327 307 G CA -0.112 45.010 45.100 0.036 0.000 1.107 307 G HN 0.963 nan 8.290 nan 0.000 0.591 308 Y N 0.794 121.112 120.300 0.030 0.000 2.677 308 Y HA 0.516 5.267 4.550 0.336 0.000 0.334 308 Y C 0.871 176.724 175.900 -0.078 0.000 1.154 308 Y CA -0.730 57.349 58.100 -0.034 0.000 1.070 308 Y CB 1.462 39.840 38.460 -0.137 0.000 1.294 308 Y HN 0.582 nan 8.280 nan 0.000 0.475 309 D N -0.290 119.682 120.400 -0.714 0.000 2.349 309 D HA 0.156 4.996 4.640 0.334 0.000 0.214 309 D C -0.099 176.045 176.300 -0.260 0.000 1.063 309 D CA 0.550 54.252 54.000 -0.497 0.000 0.847 309 D CB 0.167 40.588 40.800 -0.631 0.000 0.933 309 D HN 0.213 nan 8.370 nan 0.000 0.513 310 F N -0.256 119.544 119.950 -0.249 0.000 2.697 310 F HA 0.528 5.256 4.527 0.334 0.000 0.386 310 F C -0.145 175.651 175.800 -0.006 0.000 1.154 310 F CA -1.803 56.140 58.000 -0.096 0.000 1.108 310 F CB 1.231 40.207 39.000 -0.040 0.000 1.429 310 F HN -0.387 nan 8.300 nan 0.000 0.509 311 I N 1.247 121.970 120.570 0.255 0.000 2.621 311 I HA 0.306 4.676 4.170 0.334 0.000 0.276 311 I C -2.755 173.445 176.117 0.139 0.000 1.118 311 I CA -1.902 59.480 61.300 0.136 0.000 1.159 311 I CB 0.122 38.159 38.000 0.061 0.000 1.357 311 I HN -0.009 nan 8.210 nan 0.000 0.513 312 P HA -0.047 nan 4.420 nan 0.000 0.261 312 P C 1.417 178.807 177.300 0.150 0.000 1.173 312 P CA 0.423 63.636 63.100 0.188 0.000 0.760 312 P CB 0.703 32.545 31.700 0.237 0.000 0.783 313 T N -0.236 114.399 114.554 0.136 0.000 2.833 313 T HA -0.162 4.389 4.350 0.334 0.000 0.269 313 T C 1.517 176.280 174.700 0.106 0.000 1.054 313 T CA 1.673 63.835 62.100 0.102 0.000 1.135 313 T CB -1.140 67.779 68.868 0.085 0.000 0.869 313 T HN 0.233 nan 8.240 nan 0.000 0.466 314 V N -0.437 119.555 119.914 0.130 0.000 2.720 314 V HA 0.236 4.556 4.120 0.334 0.000 0.256 314 V C 1.099 177.249 176.094 0.093 0.000 1.082 314 V CA 0.421 62.783 62.300 0.104 0.000 1.101 314 V CB -1.262 30.631 31.823 0.117 0.000 0.693 314 V HN 0.507 nan 8.190 nan 0.000 0.479 315 L N 2.186 123.481 121.223 0.119 0.000 2.290 315 L HA 0.576 5.116 4.340 0.334 0.000 0.284 315 L C -0.433 176.500 176.870 0.104 0.000 1.078 315 L CA 0.017 54.929 54.840 0.121 0.000 0.815 315 L CB 0.763 42.920 42.059 0.164 0.000 1.162 315 L HN 0.237 nan 8.230 nan 0.000 0.435 316 D N 3.942 124.390 120.400 0.081 0.000 2.505 316 D HA 0.195 5.036 4.640 0.334 0.000 0.242 316 D C 0.919 177.293 176.300 0.123 0.000 1.136 316 D CA -0.375 53.671 54.000 0.077 0.000 0.954 316 D CB 0.529 41.333 40.800 0.006 0.000 1.002 316 D HN 0.655 nan 8.370 nan 0.000 0.512 317 R N 0.615 121.222 120.500 0.179 0.000 2.377 317 R HA -0.035 4.506 4.340 0.334 0.000 0.207 317 R C 1.062 177.506 176.300 0.240 0.000 1.075 317 R CA 0.661 56.932 56.100 0.285 0.000 1.035 317 R CB -0.565 29.880 30.300 0.242 0.000 0.857 317 R HN 0.092 nan 8.270 nan 0.000 0.475 318 T N -0.006 114.646 114.554 0.163 0.000 3.160 318 T HA 0.063 4.613 4.350 0.334 0.000 0.257 318 T C 1.473 176.256 174.700 0.138 0.000 1.147 318 T CA 0.537 62.728 62.100 0.152 0.000 1.064 318 T CB 0.240 69.201 68.868 0.155 0.000 0.949 318 T HN 0.128 nan 8.240 nan 0.000 0.526 319 V N -0.488 119.487 119.914 0.102 0.000 3.307 319 V HA 0.162 4.482 4.120 0.334 0.000 0.244 319 V C 0.926 177.024 176.094 0.007 0.000 1.196 319 V CA -0.179 62.151 62.300 0.050 0.000 1.132 319 V CB -0.002 31.807 31.823 -0.023 0.000 0.875 319 V HN 0.217 nan 8.190 nan 0.000 0.468 320 V N 2.926 122.834 119.914 -0.011 0.000 2.475 320 V HA -0.022 4.298 4.120 0.334 0.000 0.292 320 V C 1.215 177.257 176.094 -0.087 0.000 1.003 320 V CA 0.580 62.768 62.300 -0.186 0.000 1.120 320 V CB -0.148 31.393 31.823 -0.470 0.000 0.937 320 V HN 0.471 nan 8.190 nan 0.000 0.476 321 D N 3.440 123.784 120.400 -0.093 0.000 2.234 321 D HA 0.036 4.876 4.640 0.334 0.000 0.205 321 D C 0.672 176.977 176.300 0.009 0.000 0.962 321 D CA 1.102 55.094 54.000 -0.014 0.000 0.855 321 D CB 0.562 41.356 40.800 -0.011 0.000 0.951 321 D HN 0.578 nan 8.370 nan 0.000 0.500 322 K N -0.603 119.762 120.400 -0.059 0.000 2.546 322 K HA 0.301 4.821 4.320 0.334 0.000 0.264 322 K C -1.688 174.885 176.600 -0.045 0.000 0.937 322 K CA -0.638 55.675 56.287 0.042 0.000 0.833 322 K CB 2.210 34.793 32.500 0.139 0.000 1.378 322 K HN -0.147 nan 8.250 nan 0.000 0.432 323 W N 1.383 122.741 121.300 0.096 0.000 2.761 323 W HA 0.551 5.411 4.660 0.333 0.000 0.340 323 W C -0.771 175.810 176.519 0.103 0.000 1.072 323 W CA -0.385 57.035 57.345 0.124 0.000 1.215 323 W CB 1.159 30.641 29.460 0.037 0.000 1.420 323 W HN 0.305 nan 8.180 nan 0.000 0.519 324 F N 2.587 122.655 119.950 0.198 0.000 2.565 324 F HA 0.449 5.178 4.527 0.336 0.000 0.313 324 F C 0.269 176.130 175.800 0.102 0.000 1.091 324 F CA -1.328 56.730 58.000 0.096 0.000 0.915 324 F CB 1.442 40.444 39.000 0.003 0.000 1.208 324 F HN -0.073 nan 8.300 nan 0.000 0.453 325 K N 0.893 121.415 120.400 0.203 0.000 2.109 325 K HA 0.736 5.256 4.320 0.334 0.000 0.243 325 K C -0.398 176.257 176.600 0.092 0.000 1.006 325 K CA -0.547 55.811 56.287 0.119 0.000 0.917 325 K CB 1.658 34.195 32.500 0.062 0.000 1.081 325 K HN 0.601 nan 8.250 nan 0.000 0.468 326 S N -0.192 115.528 115.700 0.034 0.000 2.547 326 S HA 0.442 5.112 4.470 0.334 0.000 0.270 326 S C -1.653 172.939 174.600 -0.013 0.000 1.150 326 S CA -0.917 57.283 58.200 0.001 0.000 0.850 326 S CB 0.684 63.855 63.200 -0.048 0.000 1.118 326 S HN 0.751 nan 8.310 nan 0.000 0.461 327 N N 1.705 120.410 118.700 0.007 0.000 2.381 327 N HA 0.507 5.448 4.740 0.334 0.000 0.294 327 N C -0.307 175.208 175.510 0.008 0.000 1.216 327 N CA -0.987 52.089 53.050 0.044 0.000 0.803 327 N CB 0.966 39.512 38.487 0.099 0.000 1.372 327 N HN 0.318 nan 8.380 nan 0.000 0.500 328 D N 0.674 121.123 120.400 0.082 0.000 2.120 328 D HA -0.213 4.628 4.640 0.334 0.000 0.191 328 D C 1.167 177.484 176.300 0.028 0.000 0.994 328 D CA 1.770 55.787 54.000 0.028 0.000 0.838 328 D CB -0.348 40.758 40.800 0.510 0.000 0.976 328 D HN 0.690 nan 8.370 nan 0.000 0.447 329 E N 0.446 120.815 120.200 0.281 0.000 2.045 329 E HA -0.288 4.262 4.350 0.334 0.000 0.212 329 E C 2.064 178.718 176.600 0.091 0.000 1.039 329 E CA 1.613 58.131 56.400 0.196 0.000 0.860 329 E CB -0.224 29.688 29.700 0.353 0.000 0.776 329 E HN 0.404 nan 8.360 nan 0.000 0.467 330 E N 0.402 120.675 120.200 0.123 0.000 2.147 330 E HA -0.296 4.255 4.350 0.334 0.000 0.199 330 E C 1.955 178.644 176.600 0.149 0.000 1.005 330 E CA 1.226 57.725 56.400 0.165 0.000 0.810 330 E CB -0.102 29.684 29.700 0.144 0.000 0.736 330 E HN 0.286 nan 8.360 nan 0.000 0.460 331 A N 0.456 123.255 122.820 -0.036 0.000 1.832 331 A HA -0.124 4.396 4.320 0.334 0.000 0.214 331 A C 1.999 179.515 177.584 -0.114 0.000 1.200 331 A CA 1.434 53.366 52.037 -0.176 0.000 0.610 331 A CB -1.129 17.596 19.000 -0.459 0.000 0.842 331 A HN 0.399 nan 8.150 nan 0.000 0.444 332 F N 0.932 120.875 119.950 -0.011 0.000 2.161 332 F HA -0.222 4.502 4.527 0.328 0.000 0.300 332 F C 3.046 178.832 175.800 -0.024 0.000 1.089 332 F CA 1.667 59.667 58.000 -0.001 0.000 1.282 332 F CB -0.596 38.275 39.000 -0.215 0.000 1.010 332 F HN 0.419 nan 8.300 nan 0.000 0.485 333 T N -1.779 112.831 114.554 0.093 0.000 2.746 333 T HA -0.254 4.296 4.350 0.334 0.000 0.267 333 T C 1.767 176.454 174.700 -0.022 0.000 1.039 333 T CA 1.251 63.349 62.100 -0.003 0.000 1.142 333 T CB -1.056 67.783 68.868 -0.047 0.000 0.866 333 T HN 0.217 nan 8.240 nan 0.000 0.444 334 F N 1.663 121.616 119.950 0.005 0.000 2.365 334 F HA 0.278 5.003 4.527 0.330 0.000 0.300 334 F C 2.777 178.584 175.800 0.011 0.000 1.090 334 F CA 0.621 58.609 58.000 -0.021 0.000 1.408 334 F CB -0.322 38.634 39.000 -0.073 0.000 1.060 334 F HN 0.318 nan 8.300 nan 0.000 0.534 335 A N -0.037 122.930 122.820 0.245 0.000 1.874 335 A HA -0.084 4.436 4.320 0.334 0.000 0.214 335 A C 2.294 180.005 177.584 0.212 0.000 1.189 335 A CA 0.824 53.040 52.037 0.298 0.000 0.615 335 A CB -0.443 18.901 19.000 0.573 0.000 0.830 335 A HN 0.181 nan 8.150 nan 0.000 0.443 336 R N -1.225 119.325 120.500 0.084 0.000 2.096 336 R HA -0.117 4.423 4.340 0.334 0.000 0.235 336 R C 2.248 178.513 176.300 -0.058 0.000 1.127 336 R CA 1.653 57.686 56.100 -0.112 0.000 0.968 336 R CB -0.398 29.799 30.300 -0.172 0.000 0.861 336 R HN 0.658 nan 8.270 nan 0.000 0.440 337 M N 0.413 119.990 119.600 -0.038 0.000 2.132 337 M HA -0.169 4.511 4.480 0.334 0.000 0.263 337 M C 1.782 178.080 176.300 -0.004 0.000 1.065 337 M CA 1.455 56.724 55.300 -0.053 0.000 1.122 337 M CB 0.017 32.534 32.600 -0.138 0.000 1.365 337 M HN 0.040 nan 8.290 nan 0.000 0.411 338 L N 0.511 121.759 121.223 0.041 0.000 2.079 338 L HA -0.221 4.319 4.340 0.334 0.000 0.210 338 L C 2.100 178.980 176.870 0.018 0.000 1.081 338 L CA 1.750 56.619 54.840 0.049 0.000 0.752 338 L CB -0.688 41.414 42.059 0.072 0.000 0.896 338 L HN 0.378 nan 8.230 nan 0.000 0.433 339 I N -1.456 119.114 120.570 -0.001 0.000 2.233 339 I HA -0.247 4.123 4.170 0.334 0.000 0.243 339 I C 2.590 178.694 176.117 -0.021 0.000 1.093 339 I CA 1.048 62.333 61.300 -0.026 0.000 1.380 339 I CB -0.705 37.268 38.000 -0.046 0.000 1.067 339 I HN 0.198 nan 8.210 nan 0.000 0.413 340 A N 0.259 123.062 122.820 -0.028 0.000 1.908 340 A HA -0.230 4.290 4.320 0.334 0.000 0.218 340 A C 2.167 179.746 177.584 -0.008 0.000 1.181 340 A CA 1.754 53.776 52.037 -0.025 0.000 0.627 340 A CB -0.446 18.532 19.000 -0.036 0.000 0.818 340 A HN 0.551 nan 8.150 nan 0.000 0.445 341 Q N -2.102 117.699 119.800 0.002 0.000 2.217 341 Q HA 0.117 4.657 4.340 0.334 0.000 0.217 341 Q C 0.616 176.632 176.000 0.026 0.000 0.844 341 Q CA 0.104 55.915 55.803 0.014 0.000 0.957 341 Q CB 0.698 29.445 28.738 0.016 0.000 1.127 341 Q HN 0.574 nan 8.270 nan 0.000 0.503 342 E N -0.813 119.406 120.200 0.031 0.000 2.500 342 E HA 0.120 4.670 4.350 0.334 0.000 0.217 342 E C 0.743 177.376 176.600 0.055 0.000 0.848 342 E CA 0.646 57.075 56.400 0.047 0.000 1.217 342 E CB 1.464 31.198 29.700 0.058 0.000 1.217 342 E HN 0.323 nan 8.360 nan 0.000 0.573 343 G N 2.180 111.003 108.800 0.038 0.000 2.160 343 G HA2 -0.265 3.895 3.960 0.334 0.000 0.244 343 G HA3 -0.265 3.895 3.960 0.334 0.000 0.244 343 G C 0.049 174.975 174.900 0.045 0.000 1.022 343 G CA 0.281 45.405 45.100 0.039 0.000 0.741 343 G HN 0.142 nan 8.290 nan 0.000 0.508 344 L N 0.585 121.819 121.223 0.018 0.000 2.264 344 L HA 0.428 4.968 4.340 0.334 0.000 0.287 344 L C 1.222 177.918 176.870 -0.292 0.000 1.039 344 L CA -0.726 54.090 54.840 -0.040 0.000 0.829 344 L CB 1.210 43.328 42.059 0.099 0.000 1.211 344 L HN 0.068 nan 8.230 nan 0.000 0.427 345 L N 4.193 125.118 121.223 -0.497 0.000 2.511 345 L HA 0.074 4.615 4.340 0.334 0.000 0.239 345 L C 0.566 177.031 176.870 -0.674 0.000 1.400 345 L CA -0.405 54.160 54.840 -0.458 0.000 1.226 345 L CB -0.802 41.080 42.059 -0.295 0.000 1.475 345 L HN 0.764 nan 8.230 nan 0.000 0.428 346 C N -1.921 117.059 119.300 -0.533 0.000 2.484 346 C HA 0.969 5.629 4.460 0.334 0.000 0.409 346 C C 0.882 175.853 174.990 -0.031 0.000 1.434 346 C CA -0.524 58.286 59.018 -0.346 0.000 1.913 346 C CB 0.621 28.238 27.740 -0.206 0.000 2.028 346 C HN 0.500 nan 8.230 nan 0.000 0.516 347 G N -1.126 107.641 108.800 -0.055 0.000 3.042 347 G HA2 0.537 4.697 3.960 0.334 0.000 0.278 347 G HA3 0.537 4.697 3.960 0.334 0.000 0.278 347 G C 0.791 175.398 174.900 -0.488 0.000 1.371 347 G CA -0.017 44.849 45.100 -0.390 0.000 1.009 347 G HN 1.408 nan 8.290 nan 0.000 0.523 348 G N 0.554 108.798 108.800 -0.926 0.000 2.783 348 G HA2 -0.365 3.795 3.960 0.334 0.000 0.225 348 G HA3 -0.365 3.795 3.960 0.334 0.000 0.225 348 G C 2.294 176.978 174.900 -0.359 0.000 1.191 348 G CA 3.455 48.186 45.100 -0.615 0.000 0.774 348 G HN 1.622 nan 8.290 nan 0.000 0.632 349 S N 1.691 117.237 115.700 -0.256 0.000 2.422 349 S HA -0.265 4.405 4.470 0.334 0.000 0.248 349 S C 2.605 177.127 174.600 -0.131 0.000 1.069 349 S CA 3.085 61.201 58.200 -0.139 0.000 1.214 349 S CB -1.239 61.934 63.200 -0.045 0.000 1.122 349 S HN 1.355 nan 8.310 nan 0.000 0.432 350 A N 2.379 125.147 122.820 -0.087 0.000 1.883 350 A HA 0.149 4.669 4.320 0.334 0.000 0.217 350 A C 2.577 180.109 177.584 -0.087 0.000 1.186 350 A CA 2.179 54.177 52.037 -0.065 0.000 0.624 350 A CB -2.067 16.933 19.000 0.000 0.000 0.822 350 A HN 0.933 nan 8.150 nan 0.000 0.444 351 G N -0.317 108.448 108.800 -0.059 0.000 2.681 351 G HA2 -0.347 3.814 3.960 0.334 0.000 0.220 351 G HA3 -0.347 3.814 3.960 0.334 0.000 0.220 351 G C 1.863 176.686 174.900 -0.128 0.000 1.210 351 G CA 1.746 46.844 45.100 -0.004 0.000 0.783 351 G HN 0.519 nan 8.290 nan 0.000 0.609 352 S N 0.017 115.605 115.700 -0.186 0.000 2.374 352 S HA -0.160 4.511 4.470 0.334 0.000 0.227 352 S C 2.513 176.968 174.600 -0.241 0.000 1.037 352 S CA 1.927 60.001 58.200 -0.211 0.000 1.024 352 S CB -0.656 62.424 63.200 -0.200 0.000 0.861 352 S HN 0.538 nan 8.310 nan 0.000 0.456 353 T N 1.974 116.401 114.554 -0.212 0.000 2.674 353 T HA -0.063 4.487 4.350 0.334 0.000 0.265 353 T C 1.910 176.427 174.700 -0.306 0.000 1.039 353 T CA 1.469 63.434 62.100 -0.224 0.000 1.150 353 T CB -0.422 68.345 68.868 -0.169 0.000 0.864 353 T HN 0.224 nan 8.240 nan 0.000 0.427 354 V N 1.582 121.305 119.914 -0.319 0.000 2.719 354 V HA 0.033 4.353 4.120 0.334 0.000 0.252 354 V C 2.747 178.314 176.094 -0.880 0.000 1.065 354 V CA 1.028 63.072 62.300 -0.427 0.000 1.086 354 V CB -1.089 30.589 31.823 -0.242 0.000 0.700 354 V HN 0.506 nan 8.190 nan 0.000 0.467 355 A N -0.095 122.089 122.820 -1.060 0.000 2.186 355 A HA -0.096 4.424 4.320 0.334 0.000 0.219 355 A C 2.142 179.218 177.584 -0.847 0.000 1.159 355 A CA 1.927 53.013 52.037 -1.585 0.000 0.680 355 A CB -0.309 18.277 19.000 -0.689 0.000 0.787 355 A HN 0.422 nan 8.150 nan 0.000 0.467 356 V N -1.779 117.770 119.914 -0.607 0.000 3.048 356 V HA 0.083 4.403 4.120 0.334 0.000 0.241 356 V C 2.756 178.540 176.094 -0.516 0.000 1.129 356 V CA 0.859 62.865 62.300 -0.490 0.000 1.128 356 V CB -0.786 30.746 31.823 -0.486 0.000 0.849 356 V HN 0.480 nan 8.190 nan 0.000 0.475 357 A N 1.567 124.105 122.820 -0.470 0.000 1.917 357 A HA -0.193 4.327 4.320 0.334 0.000 0.219 357 A C 2.391 179.801 177.584 -0.289 0.000 1.182 357 A CA 2.596 54.416 52.037 -0.361 0.000 0.633 357 A CB -0.854 17.971 19.000 -0.292 0.000 0.819 357 A HN 0.602 nan 8.150 nan 0.000 0.448 358 V N -0.856 118.853 119.914 -0.341 0.000 2.252 358 V HA -0.320 4.000 4.120 0.334 0.000 0.249 358 V C 2.196 178.262 176.094 -0.047 0.000 1.056 358 V CA 2.298 64.462 62.300 -0.226 0.000 1.022 358 V CB -1.090 30.410 31.823 -0.538 0.000 0.641 358 V HN 0.604 nan 8.190 nan 0.000 0.445 359 K N 2.044 122.406 120.400 -0.063 0.000 2.116 359 K HA 0.206 4.726 4.320 0.334 0.000 0.203 359 K C 2.295 178.900 176.600 0.008 0.000 1.052 359 K CA 1.567 57.884 56.287 0.049 0.000 0.952 359 K CB -0.879 31.699 32.500 0.130 0.000 0.729 359 K HN 0.556 nan 8.250 nan 0.000 0.446 360 A N 1.865 124.568 122.820 -0.195 0.000 1.930 360 A HA 0.190 4.710 4.320 0.334 0.000 0.215 360 A C 2.233 179.746 177.584 -0.119 0.000 1.176 360 A CA 1.142 53.047 52.037 -0.219 0.000 0.632 360 A CB -0.424 18.168 19.000 -0.680 0.000 0.819 360 A HN 0.319 nan 8.150 nan 0.000 0.445 361 A N -0.623 122.113 122.820 -0.140 0.000 2.258 361 A HA 0.072 4.592 4.320 0.334 0.000 0.206 361 A C 1.755 179.322 177.584 -0.028 0.000 1.222 361 A CA 0.552 52.536 52.037 -0.089 0.000 0.822 361 A CB -0.351 18.584 19.000 -0.108 0.000 0.804 361 A HN 0.497 nan 8.150 nan 0.000 0.483 362 Q N 0.591 120.392 119.800 0.001 0.000 2.020 362 Q HA -0.179 4.361 4.340 0.334 0.000 0.198 362 Q C 1.878 177.894 176.000 0.027 0.000 0.974 362 Q CA 1.755 57.578 55.803 0.033 0.000 0.829 362 Q CB -0.580 28.193 28.738 0.059 0.000 0.894 362 Q HN 0.944 nan 8.270 nan 0.000 0.433 363 E N 0.944 121.161 120.200 0.027 0.000 2.108 363 E HA -0.200 4.351 4.350 0.334 0.000 0.203 363 E C 0.288 176.896 176.600 0.013 0.000 1.022 363 E CA 0.468 56.882 56.400 0.023 0.000 0.823 363 E CB -0.609 29.105 29.700 0.023 0.000 0.744 363 E HN 0.059 nan 8.360 nan 0.000 0.456 364 L N 1.883 123.108 121.223 0.003 0.000 2.554 364 L HA -0.113 4.427 4.340 0.334 0.000 0.293 364 L C 0.761 177.633 176.870 0.004 0.000 1.252 364 L CA 1.387 56.226 54.840 -0.002 0.000 0.862 364 L CB -0.091 41.959 42.059 -0.014 0.000 1.113 364 L HN 0.206 nan 8.230 nan 0.000 0.510 365 Q N 0.744 120.546 119.800 0.002 0.000 3.017 365 Q HA 0.398 4.938 4.340 0.334 0.000 0.299 365 Q C -0.669 175.331 176.000 0.001 0.000 1.046 365 Q CA -1.212 54.593 55.803 0.004 0.000 0.821 365 Q CB 0.883 29.624 28.738 0.006 0.000 1.481 365 Q HN 0.415 nan 8.270 nan 0.000 0.494 366 E N 0.225 120.427 120.200 0.003 0.000 2.459 366 E HA 0.129 4.679 4.350 0.334 0.000 0.264 366 E C 0.694 177.293 176.600 -0.002 0.000 1.055 366 E CA 1.557 57.958 56.400 0.001 0.000 0.957 366 E CB -0.037 29.665 29.700 0.003 0.000 0.952 366 E HN 0.812 nan 8.360 nan 0.000 0.448 367 G N 1.581 110.379 108.800 -0.003 0.000 2.200 367 G HA2 -0.366 3.794 3.960 0.334 0.000 0.267 367 G HA3 -0.366 3.794 3.960 0.334 0.000 0.267 367 G C -0.196 174.699 174.900 -0.009 0.000 0.993 367 G CA 0.612 45.709 45.100 -0.006 0.000 0.701 367 G HN 0.402 nan 8.290 nan 0.000 0.524 368 Q N -0.328 119.466 119.800 -0.010 0.000 2.293 368 Q HA 0.558 5.098 4.340 0.334 0.000 0.261 368 Q C 0.572 176.560 176.000 -0.020 0.000 0.960 368 Q CA -0.614 55.180 55.803 -0.015 0.000 0.882 368 Q CB 1.552 30.282 28.738 -0.014 0.000 1.275 368 Q HN 0.411 nan 8.270 nan 0.000 0.445 369 R N 0.491 120.975 120.500 -0.026 0.000 2.607 369 R HA 0.637 5.177 4.340 0.334 0.000 0.261 369 R C -0.742 175.532 176.300 -0.044 0.000 1.051 369 R CA -0.556 55.525 56.100 -0.033 0.000 1.110 369 R CB 1.466 31.745 30.300 -0.034 0.000 1.158 369 R HN 0.649 nan 8.270 nan 0.000 0.543 370 C N 1.567 120.835 119.300 -0.054 0.000 2.887 370 C HA 0.324 4.984 4.460 0.334 0.000 0.379 370 C C -0.835 174.107 174.990 -0.080 0.000 1.064 370 C CA -0.568 58.406 59.018 -0.073 0.000 1.282 370 C CB 0.068 27.759 27.740 -0.081 0.000 1.749 370 C HN 0.528 nan 8.230 nan 0.000 0.489 371 V N 5.758 125.620 119.914 -0.086 0.000 2.686 371 V HA 0.628 4.948 4.120 0.334 0.000 0.295 371 V C 0.283 176.311 176.094 -0.110 0.000 1.057 371 V CA -0.149 62.097 62.300 -0.089 0.000 1.012 371 V CB 1.713 33.484 31.823 -0.086 0.000 1.006 371 V HN 0.720 nan 8.190 nan 0.000 0.477 372 V N 4.509 124.359 119.914 -0.106 0.000 2.914 372 V HA 0.511 4.832 4.120 0.334 0.000 0.314 372 V C -0.639 175.388 176.094 -0.112 0.000 1.084 372 V CA -0.669 61.558 62.300 -0.121 0.000 0.963 372 V CB 2.300 34.053 31.823 -0.117 0.000 1.025 372 V HN 0.584 nan 8.190 nan 0.000 0.432 373 I N 5.012 125.509 120.570 -0.122 0.000 2.330 373 I HA 0.377 4.747 4.170 0.334 0.000 0.289 373 I C -0.355 175.711 176.117 -0.085 0.000 1.001 373 I CA -0.171 61.059 61.300 -0.116 0.000 1.193 373 I CB 1.442 39.356 38.000 -0.143 0.000 1.345 373 I HN 0.379 nan 8.210 nan 0.000 0.461 374 L N 8.978 130.166 121.223 -0.058 0.000 2.314 374 L HA 0.266 4.806 4.340 0.334 0.000 0.275 374 L C -1.443 175.443 176.870 0.027 0.000 1.068 374 L CA -1.414 53.438 54.840 0.020 0.000 0.894 374 L CB 0.819 42.958 42.059 0.132 0.000 1.275 374 L HN 0.227 nan 8.230 nan 0.000 0.432 375 P HA -0.165 nan 4.420 nan 0.000 0.214 375 P C -0.190 177.138 177.300 0.046 0.000 1.163 375 P CA 1.482 64.585 63.100 0.006 0.000 0.889 375 P CB 0.145 31.843 31.700 -0.004 0.000 0.790 376 D N -3.277 117.178 120.400 0.093 0.000 2.615 376 D HA 0.202 5.043 4.640 0.334 0.000 0.267 376 D C -0.481 175.873 176.300 0.090 0.000 1.236 376 D CA -0.656 53.392 54.000 0.081 0.000 0.839 376 D CB 0.833 41.638 40.800 0.008 0.000 1.380 376 D HN -0.034 nan 8.370 nan 0.000 0.433 377 S N -0.772 114.932 115.700 0.007 0.000 2.632 377 S HA 0.329 4.999 4.470 0.334 0.000 0.267 377 S C 1.442 175.970 174.600 -0.120 0.000 1.193 377 S CA 0.207 58.337 58.200 -0.117 0.000 1.003 377 S CB 0.484 63.625 63.200 -0.098 0.000 1.073 377 S HN 0.772 nan 8.310 nan 0.000 0.553 378 V N -0.568 119.288 119.914 -0.096 0.000 3.406 378 V HA 0.183 4.504 4.120 0.334 0.000 0.263 378 V C 2.581 178.654 176.094 -0.035 0.000 1.172 378 V CA 0.982 63.317 62.300 0.058 0.000 1.140 378 V CB -1.412 30.489 31.823 0.131 0.000 0.784 378 V HN 0.880 nan 8.190 nan 0.000 0.467 379 R N 2.841 123.265 120.500 -0.125 0.000 2.097 379 R HA -0.221 4.319 4.340 0.334 0.000 0.236 379 R C 2.130 178.312 176.300 -0.197 0.000 1.135 379 R CA 2.514 58.539 56.100 -0.124 0.000 0.934 379 R CB -0.435 29.800 30.300 -0.109 0.000 0.846 379 R HN 0.786 nan 8.270 nan 0.000 0.431 380 N N -0.241 118.217 118.700 -0.404 0.000 2.609 380 N HA -0.171 4.770 4.740 0.334 0.000 0.190 380 N C 0.227 175.480 175.510 -0.428 0.000 1.157 380 N CA 0.941 53.725 53.050 -0.443 0.000 0.918 380 N CB -0.199 37.991 38.487 -0.495 0.000 0.978 380 N HN 0.509 nan 8.380 nan 0.000 0.448 381 Y N -0.042 120.189 120.300 -0.116 0.000 2.681 381 Y HA 0.339 5.093 4.550 0.341 0.000 0.267 381 Y C 1.674 177.568 175.900 -0.010 0.000 1.166 381 Y CA -0.841 57.183 58.100 -0.127 0.000 1.209 381 Y CB 0.342 38.632 38.460 -0.283 0.000 1.161 381 Y HN -0.127 nan 8.280 nan 0.000 0.534 382 M N -0.287 119.364 119.600 0.086 0.000 2.460 382 M HA -0.059 4.622 4.480 0.334 0.000 0.263 382 M C 1.326 177.633 176.300 0.011 0.000 1.071 382 M CA 1.220 56.551 55.300 0.050 0.000 1.096 382 M CB -1.046 31.563 32.600 0.015 0.000 1.408 382 M HN 0.271 nan 8.290 nan 0.000 0.463 383 T N -1.539 113.001 114.554 -0.025 0.000 3.182 383 T HA 0.375 4.925 4.350 0.334 0.000 0.277 383 T C -0.146 174.444 174.700 -0.182 0.000 1.013 383 T CA -0.506 61.570 62.100 -0.041 0.000 0.900 383 T CB -0.061 68.805 68.868 -0.004 0.000 1.098 383 T HN 0.338 nan 8.240 nan 0.000 0.543 384 K N 0.690 120.851 120.400 -0.398 0.000 2.579 384 K HA 0.480 5.000 4.320 0.334 0.000 0.257 384 K C -0.656 175.422 176.600 -0.870 0.000 0.950 384 K CA -0.919 54.601 56.287 -1.278 0.000 0.862 384 K CB 1.469 32.703 32.500 -2.110 0.000 1.317 384 K HN 0.057 nan 8.250 nan 0.000 0.436 385 F N 0.960 120.323 119.950 -0.978 0.000 2.424 385 F HA -0.346 4.376 4.527 0.326 0.000 0.678 385 F C -0.436 175.207 175.800 -0.261 0.000 0.491 385 F CA 0.985 58.562 58.000 -0.705 0.000 1.153 385 F CB -0.769 37.735 39.000 -0.827 0.000 1.945 385 F HN 0.483 nan 8.300 nan 0.000 0.265 386 L N 1.739 122.654 121.223 -0.513 0.000 2.375 386 L HA 0.434 4.974 4.340 0.334 0.000 0.215 386 L C 0.236 176.969 176.870 -0.228 0.000 1.108 386 L CA 1.829 56.360 54.840 -0.514 0.000 0.830 386 L CB -0.444 41.583 42.059 -0.053 0.000 0.959 386 L HN 0.358 nan 8.230 nan 0.000 0.457 387 S N 0.528 116.168 115.700 -0.101 0.000 2.456 387 S HA 0.195 4.865 4.470 0.334 0.000 0.316 387 S C 0.306 174.945 174.600 0.065 0.000 1.089 387 S CA -0.663 57.530 58.200 -0.011 0.000 1.101 387 S CB 1.677 64.895 63.200 0.029 0.000 0.995 387 S HN 0.126 nan 8.310 nan 0.000 0.468 388 D N 2.112 122.534 120.400 0.038 0.000 2.311 388 D HA -0.102 4.738 4.640 0.334 0.000 0.212 388 D C 1.767 178.125 176.300 0.097 0.000 0.972 388 D CA 1.066 55.108 54.000 0.069 0.000 0.887 388 D CB 0.054 40.872 40.800 0.030 0.000 0.915 388 D HN 0.437 nan 8.370 nan 0.000 0.497 389 R N -0.580 119.979 120.500 0.098 0.000 2.082 389 R HA -0.147 4.393 4.340 0.334 0.000 0.234 389 R C 2.002 178.380 176.300 0.130 0.000 1.136 389 R CA 1.523 57.677 56.100 0.091 0.000 0.935 389 R CB -0.563 29.791 30.300 0.090 0.000 0.842 389 R HN 0.304 nan 8.270 nan 0.000 0.430 390 W N 1.024 122.321 121.300 -0.005 0.000 2.329 390 W HA -0.215 4.652 4.660 0.345 0.000 0.324 390 W C 2.069 178.599 176.519 0.019 0.000 1.222 390 W CA 1.381 58.727 57.345 0.000 0.000 1.270 390 W CB -0.196 29.267 29.460 0.004 0.000 1.167 390 W HN -0.044 nan 8.180 nan 0.000 0.467 391 M N 0.278 120.187 119.600 0.516 0.000 2.252 391 M HA -0.269 4.411 4.480 0.334 0.000 0.257 391 M C 1.934 178.347 176.300 0.188 0.000 1.077 391 M CA 1.670 57.285 55.300 0.525 0.000 1.066 391 M CB -1.432 31.404 32.600 0.395 0.000 1.380 391 M HN 0.278 nan 8.290 nan 0.000 0.412 392 L N -1.423 119.822 121.223 0.037 0.000 2.102 392 L HA -0.191 4.349 4.340 0.334 0.000 0.202 392 L C 2.505 179.250 176.870 -0.207 0.000 1.076 392 L CA 0.800 55.603 54.840 -0.062 0.000 0.761 392 L CB -0.554 41.491 42.059 -0.023 0.000 0.921 392 L HN 0.176 nan 8.230 nan 0.000 0.444 393 Q N 0.490 120.153 119.800 -0.228 0.000 2.077 393 Q HA -0.219 4.321 4.340 0.334 0.000 0.206 393 Q C 2.164 177.895 176.000 -0.447 0.000 0.989 393 Q CA 1.725 57.352 55.803 -0.293 0.000 0.853 393 Q CB -0.030 28.541 28.738 -0.277 0.000 0.907 393 Q HN 0.135 nan 8.270 nan 0.000 0.418 394 K N -1.367 118.605 120.400 -0.713 0.000 1.969 394 K HA -0.027 4.493 4.320 0.334 0.000 0.216 394 K C 0.843 176.968 176.600 -0.792 0.000 1.048 394 K CA 1.550 57.315 56.287 -0.870 0.000 0.948 394 K CB -0.575 31.158 32.500 -1.277 0.000 0.726 394 K HN 0.332 nan 8.250 nan 0.000 0.442 395 G N 0.451 108.607 108.800 -1.074 0.000 2.885 395 G HA2 0.122 4.282 3.960 0.334 0.000 0.233 395 G HA3 0.122 4.282 3.960 0.334 0.000 0.233 395 G C -0.529 173.965 174.900 -0.677 0.000 2.964 395 G CA -0.752 43.928 45.100 -0.700 0.000 0.824 395 G HN 0.073 nan 8.290 nan 0.000 0.441 400 E N 3.231 123.439 120.200 0.013 0.000 2.364 400 E HA -0.014 4.536 4.350 0.334 0.000 0.196 400 E C -0.146 176.455 176.600 0.003 0.000 0.990 400 E CA 0.148 56.552 56.400 0.006 0.000 0.886 400 E CB 0.154 29.856 29.700 0.003 0.000 0.866 400 E HN 0.677 nan 8.360 nan 0.000 0.493 401 D N 0.000 120.402 120.400 0.003 0.000 6.856 401 D HA 0.000 4.840 4.640 0.334 0.000 0.175 401 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 401 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 401 D HN 0.000 nan 8.370 nan 0.000 0.683