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 1mh4_1_A DATA FIRST_RESID 1 DATA SEQUENCE KIEEGKLVIW INGDKGYNGL AEVGKKFEKD TGIKVTVEHP DKLEEKFPQV DATA SEQUENCE AATGDGPDII FWAHDRFGGY AQSGLLAEIT PDKAFQDKLY PFTWDAVRYN DATA SEQUENCE GKLIAYPIAV EALSLIYNKD LLPNPPKTWE EIPALDKELK AKGKSALMFN DATA SEQUENCE LQEPYFTWPL IAADGGYAFK YENGKYDIKD VGVDNAGAKA GLTFLVDLIK DATA SEQUENCE NKHMNADTDY SIAEAAFNKG ETAMTINGPW AWSNIDTSKV NYGVTVLPTF DATA SEQUENCE KGQPSKPFVG VLSAGINAAS PNKELAKEFL ENYLLTDEGL EAVNKDKPLG DATA SEQUENCE AVALKSYEEE LAKDPRIAAT MENAQKGEIM PNIPQMSAFW YAVRTAVINA DATA SEQUENCE ASGRQTVDAA LAAAQTXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XAAAAAISPQ ARAFLEQVFR RKQSLNSKEK DATA SEQUENCE EEVAKKCGIT PLQVRVWFIN KRM 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 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.567 176.600 -0.055 0.000 0.988 1 K CA 0.000 56.258 56.287 -0.049 0.000 0.838 1 K CB 0.000 32.473 32.500 -0.046 0.000 1.064 2 I N 3.246 123.777 120.570 -0.064 0.000 7.772 2 I HA -0.212 3.956 4.170 -0.004 0.000 0.126 2 I C -0.097 175.989 176.117 -0.051 0.000 1.801 2 I CA 0.484 61.742 61.300 -0.070 0.000 2.133 2 I CB -0.939 37.010 38.000 -0.085 0.000 3.629 2 I HN 0.422 nan 8.210 nan 0.000 0.198 3 E N 6.075 126.251 120.200 -0.041 0.000 2.585 3 E HA -0.041 4.307 4.350 -0.004 0.000 0.252 3 E C 0.431 177.013 176.600 -0.030 0.000 0.981 3 E CA 0.124 56.506 56.400 -0.031 0.000 0.943 3 E CB 0.566 30.252 29.700 -0.024 0.000 0.923 3 E HN 0.487 nan 8.360 nan 0.000 0.486 4 E N 2.869 123.054 120.200 -0.025 0.000 2.313 4 E HA 0.259 4.607 4.350 -0.004 0.000 0.276 4 E C 0.430 177.022 176.600 -0.014 0.000 1.031 4 E CA 0.528 56.916 56.400 -0.020 0.000 0.857 4 E CB 0.730 30.419 29.700 -0.018 0.000 1.040 4 E HN 0.767 nan 8.360 nan 0.000 0.408 5 G N 3.760 112.554 108.800 -0.009 0.000 2.192 5 G HA2 -0.217 3.741 3.960 -0.004 0.000 0.193 5 G HA3 -0.217 3.741 3.960 -0.004 0.000 0.193 5 G C -0.083 174.817 174.900 -0.000 0.000 0.999 5 G CA 0.343 45.441 45.100 -0.004 0.000 0.659 5 G HN 0.686 nan 8.290 nan 0.000 0.503 6 K N -1.082 119.315 120.400 -0.005 0.000 2.234 6 K HA 0.901 5.219 4.320 -0.004 0.000 0.263 6 K C -1.207 175.376 176.600 -0.027 0.000 1.006 6 K CA -1.251 55.033 56.287 -0.005 0.000 0.854 6 K CB 1.125 33.617 32.500 -0.013 0.000 1.497 6 K HN 0.232 nan 8.250 nan 0.000 0.417 7 L N 1.252 122.440 121.223 -0.057 0.000 2.436 7 L HA 0.525 4.863 4.340 -0.004 0.000 0.268 7 L C -1.444 175.361 176.870 -0.108 0.000 0.974 7 L CA -1.251 53.519 54.840 -0.116 0.000 0.826 7 L CB 2.436 44.354 42.059 -0.234 0.000 1.291 7 L HN 0.395 nan 8.230 nan 0.000 0.406 8 V N 4.659 124.516 119.914 -0.096 0.000 2.378 8 V HA 0.487 4.605 4.120 -0.004 0.000 0.288 8 V C -0.091 175.971 176.094 -0.053 0.000 1.016 8 V CA -0.280 61.988 62.300 -0.053 0.000 0.840 8 V CB 1.921 33.714 31.823 -0.050 0.000 0.994 8 V HN 0.495 nan 8.190 nan 0.000 0.431 9 I N 3.894 124.483 120.570 0.032 0.000 2.441 9 I HA 0.471 4.638 4.170 -0.004 0.000 0.295 9 I C -1.010 175.315 176.117 0.347 0.000 0.994 9 I CA -0.430 60.943 61.300 0.121 0.000 1.144 9 I CB 2.027 40.065 38.000 0.063 0.000 1.314 9 I HN 0.493 nan 8.210 nan 0.000 0.445 10 W N 7.205 128.559 121.300 0.089 0.000 2.529 10 W HA 0.701 5.360 4.660 -0.002 0.000 0.321 10 W C -0.473 176.138 176.519 0.153 0.000 1.047 10 W CA -0.966 56.427 57.345 0.081 0.000 1.216 10 W CB 1.376 30.877 29.460 0.069 0.000 1.357 10 W HN 0.193 nan 8.180 nan 0.000 0.489 11 I N 3.325 124.058 120.570 0.273 0.000 2.827 11 I HA 0.274 4.442 4.170 -0.004 0.000 0.298 11 I C -0.345 175.869 176.117 0.162 0.000 1.235 11 I CA -0.846 60.578 61.300 0.207 0.000 1.021 11 I CB 1.666 39.633 38.000 -0.055 0.000 1.259 11 I HN 0.245 nan 8.210 nan 0.000 0.427 12 N N 3.575 122.380 118.700 0.175 0.000 2.407 12 N HA 0.126 4.864 4.740 -0.004 0.000 0.250 12 N C 1.102 176.626 175.510 0.023 0.000 1.236 12 N CA 1.222 54.333 53.050 0.101 0.000 0.879 12 N CB 1.405 39.858 38.487 -0.058 0.000 1.088 12 N HN 0.759 nan 8.380 nan 0.000 0.450 13 G N 1.208 110.019 108.800 0.017 0.000 2.653 13 G HA2 -0.221 3.737 3.960 -0.004 0.000 0.212 13 G HA3 -0.221 3.737 3.960 -0.004 0.000 0.212 13 G C 0.529 175.429 174.900 0.000 0.000 1.138 13 G CA 0.918 46.016 45.100 -0.003 0.000 0.782 13 G HN 0.825 nan 8.290 nan 0.000 0.535 14 D N -0.909 119.412 120.400 -0.131 0.000 2.369 14 D HA 0.101 4.738 4.640 -0.004 0.000 0.211 14 D C 0.932 177.153 176.300 -0.132 0.000 1.077 14 D CA 0.012 53.903 54.000 -0.182 0.000 0.842 14 D CB 0.320 40.873 40.800 -0.410 0.000 0.947 14 D HN -0.021 nan 8.370 nan 0.000 0.509 15 K N 0.328 120.662 120.400 -0.110 0.000 2.177 15 K HA 0.546 4.863 4.320 -0.004 0.000 0.238 15 K C 0.933 177.471 176.600 -0.104 0.000 1.015 15 K CA -0.725 55.515 56.287 -0.078 0.000 0.922 15 K CB 0.456 32.905 32.500 -0.086 0.000 1.127 15 K HN 0.028 nan 8.250 nan 0.000 0.469 16 G N 1.757 110.496 108.800 -0.101 0.000 3.102 16 G HA2 0.102 4.060 3.960 -0.004 0.000 0.264 16 G HA3 0.102 4.060 3.960 -0.004 0.000 0.264 16 G C 0.775 175.579 174.900 -0.160 0.000 0.788 16 G CA -0.195 44.800 45.100 -0.175 0.000 2.029 16 G HN 0.590 nan 8.290 nan 0.000 0.608 17 Y N -0.204 120.023 120.300 -0.121 0.000 2.242 17 Y HA -0.120 4.428 4.550 -0.004 0.000 0.291 17 Y C 2.148 178.013 175.900 -0.059 0.000 1.137 17 Y CA 0.865 58.897 58.100 -0.114 0.000 1.181 17 Y CB -0.486 37.895 38.460 -0.131 0.000 0.989 17 Y HN 0.268 nan 8.280 nan 0.000 0.527 18 N N 0.995 119.584 118.700 -0.185 0.000 2.166 18 N HA -0.107 4.630 4.740 -0.004 0.000 0.186 18 N C 2.094 177.597 175.510 -0.013 0.000 1.019 18 N CA 1.466 54.490 53.050 -0.044 0.000 0.856 18 N CB -0.740 37.658 38.487 -0.148 0.000 0.993 18 N HN 0.637 nan 8.380 nan 0.000 0.426 19 G N 1.034 109.803 108.800 -0.051 0.000 2.403 19 G HA2 -0.154 3.804 3.960 -0.004 0.000 0.216 19 G HA3 -0.154 3.804 3.960 -0.004 0.000 0.216 19 G C 1.574 176.492 174.900 0.030 0.000 1.154 19 G CA 0.203 45.298 45.100 -0.008 0.000 0.784 19 G HN 0.236 nan 8.290 nan 0.000 0.538 20 L N 1.218 122.457 121.223 0.026 0.000 2.201 20 L HA 0.280 4.617 4.340 -0.004 0.000 0.212 20 L C 2.918 179.858 176.870 0.116 0.000 1.105 20 L CA 1.756 56.632 54.840 0.060 0.000 0.775 20 L CB -0.446 41.593 42.059 -0.033 0.000 0.913 20 L HN 0.202 nan 8.230 nan 0.000 0.440 21 A N -0.875 122.003 122.820 0.097 0.000 1.930 21 A HA -0.140 4.178 4.320 -0.004 0.000 0.217 21 A C 2.129 179.782 177.584 0.115 0.000 1.175 21 A CA 1.441 53.540 52.037 0.103 0.000 0.627 21 A CB -0.474 18.591 19.000 0.107 0.000 0.815 21 A HN 0.481 nan 8.150 nan 0.000 0.443 22 E N -0.018 120.243 120.200 0.101 0.000 2.110 22 E HA -0.123 4.225 4.350 -0.004 0.000 0.193 22 E C 2.146 178.836 176.600 0.150 0.000 0.988 22 E CA 1.351 57.813 56.400 0.103 0.000 0.804 22 E CB -0.561 29.182 29.700 0.072 0.000 0.745 22 E HN 0.404 nan 8.360 nan 0.000 0.458 23 V N 0.753 120.775 119.914 0.180 0.000 2.515 23 V HA -0.150 3.968 4.120 -0.004 0.000 0.250 23 V C 2.346 178.696 176.094 0.426 0.000 1.058 23 V CA 1.762 64.217 62.300 0.259 0.000 1.064 23 V CB -0.900 31.048 31.823 0.208 0.000 0.675 23 V HN 0.303 nan 8.190 nan 0.000 0.461 24 G N 0.195 109.210 108.800 0.359 0.000 2.402 24 G HA2 -0.285 3.673 3.960 -0.004 0.000 0.216 24 G HA3 -0.285 3.673 3.960 -0.004 0.000 0.216 24 G C 1.849 176.900 174.900 0.253 0.000 1.162 24 G CA 1.380 46.651 45.100 0.284 0.000 0.777 24 G HN 0.546 nan 8.290 nan 0.000 0.539 25 K N 0.862 121.373 120.400 0.186 0.000 2.063 25 K HA -0.059 4.259 4.320 -0.004 0.000 0.208 25 K C 2.268 178.970 176.600 0.170 0.000 1.048 25 K CA 2.176 58.548 56.287 0.142 0.000 0.928 25 K CB -0.582 31.983 32.500 0.108 0.000 0.713 25 K HN 0.436 nan 8.250 nan 0.000 0.442 26 K N -0.189 120.349 120.400 0.230 0.000 2.026 26 K HA -0.047 4.271 4.320 -0.004 0.000 0.208 26 K C 1.797 178.595 176.600 0.330 0.000 1.048 26 K CA 1.642 58.089 56.287 0.267 0.000 0.929 26 K CB -0.742 31.943 32.500 0.307 0.000 0.713 26 K HN 0.361 nan 8.250 nan 0.000 0.439 27 F N 1.892 121.955 119.950 0.188 0.000 2.126 27 F HA -0.130 4.394 4.527 -0.004 0.000 0.299 27 F C 2.108 177.878 175.800 -0.051 0.000 1.096 27 F CA 2.037 59.977 58.000 -0.099 0.000 1.255 27 F CB -0.310 38.656 39.000 -0.056 0.000 0.997 27 F HN 0.298 nan 8.300 nan 0.000 0.479 28 E N 0.185 120.417 120.200 0.053 0.000 2.150 28 E HA -0.220 4.128 4.350 -0.004 0.000 0.193 28 E C 2.394 178.954 176.600 -0.066 0.000 0.985 28 E CA 1.446 57.818 56.400 -0.046 0.000 0.814 28 E CB -0.065 29.654 29.700 0.033 0.000 0.752 28 E HN 0.456 nan 8.360 nan 0.000 0.466 29 K N 0.887 121.289 120.400 0.003 0.000 2.057 29 K HA -0.159 4.159 4.320 -0.004 0.000 0.206 29 K C 1.527 178.118 176.600 -0.015 0.000 1.050 29 K CA 1.886 58.181 56.287 0.013 0.000 0.935 29 K CB -0.598 31.939 32.500 0.061 0.000 0.715 29 K HN 0.100 nan 8.250 nan 0.000 0.439 30 D N -1.056 119.330 120.400 -0.023 0.000 2.348 30 D HA 0.038 4.676 4.640 -0.004 0.000 0.211 30 D C 1.121 177.330 176.300 -0.151 0.000 0.998 30 D CA 1.367 55.350 54.000 -0.027 0.000 0.873 30 D CB 0.859 41.730 40.800 0.119 0.000 0.925 30 D HN 0.495 nan 8.370 nan 0.000 0.524 31 T N -2.271 112.103 114.554 -0.300 0.000 2.980 31 T HA 0.334 4.681 4.350 -0.004 0.000 0.252 31 T C 1.544 176.104 174.700 -0.233 0.000 0.962 31 T CA 0.359 62.246 62.100 -0.354 0.000 0.932 31 T CB 1.524 69.947 68.868 -0.743 0.000 1.188 31 T HN 0.145 nan 8.240 nan 0.000 0.500 32 G N 1.965 110.649 108.800 -0.193 0.000 2.199 32 G HA2 -0.215 3.743 3.960 -0.004 0.000 0.254 32 G HA3 -0.215 3.743 3.960 -0.004 0.000 0.254 32 G C 0.123 174.968 174.900 -0.092 0.000 0.982 32 G CA -0.173 44.862 45.100 -0.107 0.000 0.632 32 G HN 0.556 nan 8.290 nan 0.000 0.529 33 I N 1.717 122.203 120.570 -0.140 0.000 2.396 33 I HA 0.235 4.403 4.170 -0.004 0.000 0.289 33 I C 0.871 176.998 176.117 0.016 0.000 1.056 33 I CA -0.354 60.917 61.300 -0.049 0.000 1.365 33 I CB 1.152 39.147 38.000 -0.009 0.000 1.407 33 I HN 0.120 nan 8.210 nan 0.000 0.509 34 K N 6.099 126.507 120.400 0.014 0.000 2.326 34 K HA 0.425 4.743 4.320 -0.004 0.000 0.275 34 K C -1.138 175.468 176.600 0.010 0.000 1.018 34 K CA -0.336 55.962 56.287 0.018 0.000 0.962 34 K CB 0.902 33.405 32.500 0.005 0.000 0.953 34 K HN 0.423 nan 8.250 nan 0.000 0.475 35 V N 3.343 123.254 119.914 -0.006 0.000 2.483 35 V HA 0.281 4.399 4.120 -0.004 0.000 0.297 35 V C -0.364 175.697 176.094 -0.056 0.000 1.027 35 V CA -0.962 61.285 62.300 -0.089 0.000 0.855 35 V CB 1.379 33.075 31.823 -0.211 0.000 0.995 35 V HN 0.974 nan 8.190 nan 0.000 0.424 36 T N 1.677 116.202 114.554 -0.049 0.000 2.797 36 T HA 0.761 5.109 4.350 -0.004 0.000 0.279 36 T C -0.726 173.979 174.700 0.008 0.000 0.991 36 T CA -0.665 61.431 62.100 -0.006 0.000 0.979 36 T CB 1.636 70.510 68.868 0.011 0.000 0.943 36 T HN 0.341 nan 8.240 nan 0.000 0.444 37 V N 4.136 124.068 119.914 0.030 0.000 2.347 37 V HA 0.468 4.586 4.120 -0.004 0.000 0.280 37 V C -0.002 176.122 176.094 0.050 0.000 1.021 37 V CA -0.698 61.633 62.300 0.053 0.000 0.847 37 V CB 0.919 32.778 31.823 0.059 0.000 0.990 37 V HN 0.973 nan 8.190 nan 0.000 0.444 38 E N 3.120 123.357 120.200 0.061 0.000 2.263 38 E HA 0.619 4.967 4.350 -0.004 0.000 0.264 38 E C -1.066 175.433 176.600 -0.169 0.000 0.923 38 E CA -0.844 55.492 56.400 -0.106 0.000 0.802 38 E CB 2.039 31.675 29.700 -0.106 0.000 1.228 38 E HN 0.987 nan 8.360 nan 0.000 0.417 39 H N -1.436 117.399 119.070 -0.392 0.000 2.379 39 H HA 0.370 4.924 4.556 -0.004 0.000 0.229 39 H C -2.791 172.305 175.328 -0.387 0.000 1.423 39 H CA -2.345 53.473 56.048 -0.383 0.000 1.375 39 H CB -0.368 29.095 29.762 -0.498 0.000 1.592 39 H HN 0.158 nan 8.280 nan 0.000 0.507 40 P HA -0.008 nan 4.420 nan 0.000 0.268 40 P C 0.189 177.289 177.300 -0.332 0.000 1.204 40 P CA 0.020 62.780 63.100 -0.567 0.000 0.768 40 P CB 0.793 31.924 31.700 -0.949 0.000 0.842 41 D N 2.926 123.185 120.400 -0.235 0.000 2.455 41 D HA -0.013 4.624 4.640 -0.004 0.000 0.241 41 D C 0.132 176.355 176.300 -0.127 0.000 1.138 41 D CA 0.261 54.184 54.000 -0.127 0.000 0.877 41 D CB 0.158 40.900 40.800 -0.096 0.000 1.187 41 D HN 0.296 nan 8.370 nan 0.000 0.451 42 K N 1.900 122.257 120.400 -0.070 0.000 3.125 42 K HA -0.216 4.102 4.320 -0.004 0.000 0.268 42 K C 1.131 177.643 176.600 -0.148 0.000 1.078 42 K CA 0.609 56.845 56.287 -0.085 0.000 0.775 42 K CB -1.794 30.671 32.500 -0.058 0.000 1.253 42 K HN 0.460 nan 8.250 nan 0.000 0.486 43 L N -0.099 121.021 121.223 -0.172 0.000 2.131 43 L HA -0.137 4.201 4.340 -0.004 0.000 0.210 43 L C 2.334 179.133 176.870 -0.119 0.000 1.092 43 L CA 2.018 56.773 54.840 -0.140 0.000 0.759 43 L CB -0.431 41.594 42.059 -0.056 0.000 0.903 43 L HN 0.343 nan 8.230 nan 0.000 0.435 44 E N 0.810 120.697 120.200 -0.522 0.000 2.265 44 E HA -0.258 4.090 4.350 -0.004 0.000 0.196 44 E C 1.570 178.081 176.600 -0.148 0.000 0.996 44 E CA 1.745 57.784 56.400 -0.603 0.000 0.832 44 E CB -0.368 28.439 29.700 -1.488 0.000 0.756 44 E HN 0.832 nan 8.360 nan 0.000 0.491 45 E N 0.435 120.562 120.200 -0.122 0.000 2.216 45 E HA 0.056 4.404 4.350 -0.004 0.000 0.192 45 E C 1.966 178.579 176.600 0.021 0.000 0.973 45 E CA 0.209 56.595 56.400 -0.023 0.000 0.851 45 E CB 0.252 29.937 29.700 -0.025 0.000 0.804 45 E HN 0.196 nan 8.360 nan 0.000 0.477 46 K N 0.313 120.737 120.400 0.040 0.000 2.116 46 K HA -0.069 4.249 4.320 -0.004 0.000 0.203 46 K C 1.875 178.589 176.600 0.190 0.000 1.052 46 K CA 0.625 56.976 56.287 0.107 0.000 0.952 46 K CB -0.125 32.419 32.500 0.073 0.000 0.729 46 K HN 0.014 nan 8.250 nan 0.000 0.446 47 F N 2.826 122.840 119.950 0.107 0.000 2.063 47 F HA -0.178 4.346 4.527 -0.005 0.000 0.298 47 F C -1.226 174.409 175.800 -0.275 0.000 1.109 47 F CA 1.311 59.248 58.000 -0.106 0.000 1.212 47 F CB -1.050 37.733 39.000 -0.363 0.000 0.973 47 F HN -0.013 nan 8.300 nan 0.000 0.480 48 P HA -0.162 nan 4.420 nan 0.000 0.218 48 P C 1.480 178.577 177.300 -0.337 0.000 1.149 48 P CA 1.460 64.299 63.100 -0.435 0.000 0.817 48 P CB -0.154 31.475 31.700 -0.119 0.000 0.785 49 Q N -0.211 119.469 119.800 -0.199 0.000 1.942 49 Q HA -0.116 4.222 4.340 -0.004 0.000 0.203 49 Q C 2.267 178.178 176.000 -0.149 0.000 0.987 49 Q CA 2.032 57.771 55.803 -0.107 0.000 0.844 49 Q CB -1.635 27.102 28.738 -0.002 0.000 0.911 49 Q HN 0.272 nan 8.270 nan 0.000 0.423 50 V N -1.259 118.560 119.914 -0.157 0.000 2.427 50 V HA -0.031 4.087 4.120 -0.004 0.000 0.248 50 V C 2.309 178.219 176.094 -0.308 0.000 1.051 50 V CA 1.727 63.923 62.300 -0.173 0.000 1.048 50 V CB -1.354 30.411 31.823 -0.097 0.000 0.666 50 V HN 0.248 nan 8.190 nan 0.000 0.456 51 A N 0.939 123.429 122.820 -0.551 0.000 1.933 51 A HA 0.038 4.356 4.320 -0.004 0.000 0.218 51 A C 2.526 179.859 177.584 -0.419 0.000 1.175 51 A CA 2.332 53.967 52.037 -0.670 0.000 0.628 51 A CB -1.099 17.080 19.000 -1.368 0.000 0.814 51 A HN 0.979 nan 8.150 nan 0.000 0.444 52 A N -1.491 121.117 122.820 -0.352 0.000 1.948 52 A HA -0.157 4.160 4.320 -0.004 0.000 0.220 52 A C 2.221 179.706 177.584 -0.165 0.000 1.177 52 A CA 2.265 54.166 52.037 -0.227 0.000 0.636 52 A CB -1.072 17.817 19.000 -0.184 0.000 0.815 52 A HN 0.446 nan 8.150 nan 0.000 0.449 53 T N -1.574 112.887 114.554 -0.155 0.000 3.235 53 T HA 0.384 4.732 4.350 -0.004 0.000 0.251 53 T C 1.112 175.742 174.700 -0.117 0.000 1.060 53 T CA 1.195 63.228 62.100 -0.111 0.000 0.949 53 T CB -0.786 68.033 68.868 -0.082 0.000 1.020 53 T HN 1.565 nan 8.240 nan 0.000 0.564 54 G N 1.179 109.889 108.800 -0.151 0.000 2.159 54 G HA2 -0.180 3.778 3.960 -0.004 0.000 0.256 54 G HA3 -0.180 3.778 3.960 -0.004 0.000 0.256 54 G C -0.143 174.668 174.900 -0.149 0.000 0.977 54 G CA 0.261 45.277 45.100 -0.139 0.000 0.652 54 G HN 0.564 nan 8.290 nan 0.000 0.531 55 D N -0.100 120.194 120.400 -0.176 0.000 2.595 55 D HA 0.675 5.312 4.640 -0.004 0.000 0.268 55 D C 1.034 177.179 176.300 -0.259 0.000 1.181 55 D CA 0.834 54.731 54.000 -0.171 0.000 1.085 55 D CB 0.800 41.528 40.800 -0.120 0.000 1.186 55 D HN 1.399 nan 8.370 nan 0.000 0.621 56 G N 0.023 108.668 108.800 -0.259 0.000 2.549 56 G HA2 -0.056 3.901 3.960 -0.004 0.000 0.404 56 G HA3 -0.056 3.901 3.960 -0.004 0.000 0.404 56 G C -2.876 171.712 174.900 -0.519 0.000 1.292 56 G CA -0.760 44.058 45.100 -0.471 0.000 0.935 56 G HN 0.444 nan 8.290 nan 0.000 0.512 57 P HA 0.339 nan 4.420 nan 0.000 0.278 57 P C -0.047 177.061 177.300 -0.321 0.000 1.258 57 P CA -0.208 62.499 63.100 -0.655 0.000 0.811 57 P CB 1.149 32.170 31.700 -1.131 0.000 1.063 58 D N 0.096 120.373 120.400 -0.205 0.000 2.149 58 D HA 0.042 4.680 4.640 -0.004 0.000 0.201 58 D C 0.665 176.904 176.300 -0.101 0.000 0.972 58 D CA 1.401 55.326 54.000 -0.124 0.000 0.835 58 D CB 0.326 41.068 40.800 -0.098 0.000 0.966 58 D HN 0.354 nan 8.370 nan 0.000 0.476 59 I N 0.849 121.363 120.570 -0.094 0.000 2.582 59 I HA 0.364 4.531 4.170 -0.004 0.000 0.292 59 I C -0.687 175.430 176.117 0.001 0.000 1.066 59 I CA -0.789 60.496 61.300 -0.025 0.000 1.053 59 I CB 3.234 41.297 38.000 0.105 0.000 1.241 59 I HN -0.210 nan 8.210 nan 0.000 0.421 60 I N 5.036 125.557 120.570 -0.081 0.000 2.498 60 I HA 0.487 4.655 4.170 -0.004 0.000 0.290 60 I C -1.494 174.762 176.117 0.232 0.000 1.032 60 I CA -0.415 60.881 61.300 -0.007 0.000 1.073 60 I CB 1.452 39.093 38.000 -0.597 0.000 1.251 60 I HN 0.315 nan 8.210 nan 0.000 0.426 61 F N 7.692 127.809 119.950 0.278 0.000 2.421 61 F HA 0.622 5.146 4.527 -0.005 0.000 0.337 61 F C -0.380 175.716 175.800 0.492 0.000 1.105 61 F CA -0.120 58.084 58.000 0.341 0.000 1.049 61 F CB 1.404 40.534 39.000 0.216 0.000 1.139 61 F HN 0.459 nan 8.300 nan 0.000 0.479 62 W N 1.298 122.739 121.300 0.236 0.000 3.184 62 W HA 0.451 5.109 4.660 -0.004 0.000 0.334 62 W C -1.524 174.859 176.519 -0.228 0.000 1.022 62 W CA -1.356 56.037 57.345 0.080 0.000 1.035 62 W CB 0.879 30.507 29.460 0.281 0.000 1.446 62 W HN 0.701 nan 8.180 nan 0.000 0.551 63 A N 1.820 124.312 122.820 -0.547 0.000 2.531 63 A HA 0.098 4.416 4.320 -0.004 0.000 0.236 63 A C 1.012 178.391 177.584 -0.342 0.000 1.062 63 A CA 1.210 52.992 52.037 -0.425 0.000 0.760 63 A CB -0.140 18.546 19.000 -0.523 0.000 0.995 63 A HN 0.868 nan 8.150 nan 0.000 0.501 64 H N 1.144 119.973 119.070 -0.401 0.000 2.518 64 H HA -0.168 4.386 4.556 -0.004 0.000 0.292 64 H C 1.174 176.418 175.328 -0.140 0.000 1.068 64 H CA 1.491 57.274 56.048 -0.442 0.000 1.275 64 H CB -0.136 29.461 29.762 -0.274 0.000 1.375 64 H HN 0.749 nan 8.280 nan 0.000 0.563 65 D N 1.273 121.334 120.400 -0.566 0.000 2.182 65 D HA -0.201 4.437 4.640 -0.004 0.000 0.201 65 D C 1.693 177.941 176.300 -0.086 0.000 0.986 65 D CA 0.858 54.692 54.000 -0.277 0.000 0.847 65 D CB -0.220 40.474 40.800 -0.175 0.000 0.942 65 D HN 0.398 nan 8.370 nan 0.000 0.467 66 R N -0.525 119.970 120.500 -0.008 0.000 2.153 66 R HA 0.028 4.365 4.340 -0.004 0.000 0.218 66 R C 2.225 178.233 176.300 -0.486 0.000 1.072 66 R CA 0.135 56.089 56.100 -0.243 0.000 0.990 66 R CB -0.667 29.462 30.300 -0.285 0.000 0.889 66 R HN 0.234 nan 8.270 nan 0.000 0.452 67 F N 0.793 120.503 119.950 -0.399 0.000 2.161 67 F HA -0.063 4.462 4.527 -0.003 0.000 0.300 67 F C 2.531 178.148 175.800 -0.305 0.000 1.089 67 F CA 1.200 59.055 58.000 -0.242 0.000 1.282 67 F CB -1.261 37.734 39.000 -0.009 0.000 1.010 67 F HN 0.126 nan 8.300 nan 0.000 0.485 68 G N -0.366 108.306 108.800 -0.213 0.000 2.422 68 G HA2 -0.176 3.782 3.960 -0.004 0.000 0.218 68 G HA3 -0.176 3.782 3.960 -0.004 0.000 0.218 68 G C 2.089 176.552 174.900 -0.728 0.000 1.146 68 G CA 0.891 45.563 45.100 -0.714 0.000 0.769 68 G HN 0.524 nan 8.290 nan 0.000 0.547 69 G N 0.009 108.545 108.800 -0.441 0.000 2.421 69 G HA2 -0.188 3.770 3.960 -0.004 0.000 0.216 69 G HA3 -0.188 3.770 3.960 -0.004 0.000 0.216 69 G C 1.619 176.443 174.900 -0.126 0.000 1.171 69 G CA 1.061 45.986 45.100 -0.293 0.000 0.775 69 G HN 0.384 nan 8.290 nan 0.000 0.543 70 Y N 1.288 121.515 120.300 -0.121 0.000 2.181 70 Y HA 0.046 4.594 4.550 -0.003 0.000 0.288 70 Y C 3.114 178.967 175.900 -0.078 0.000 1.146 70 Y CA 0.198 58.254 58.100 -0.073 0.000 1.164 70 Y CB -1.146 37.277 38.460 -0.061 0.000 0.982 70 Y HN 0.267 nan 8.280 nan 0.000 0.515 71 A N -0.372 122.472 122.820 0.040 0.000 1.969 71 A HA -0.205 4.112 4.320 -0.004 0.000 0.218 71 A C 2.186 179.841 177.584 0.118 0.000 1.169 71 A CA 1.567 53.644 52.037 0.066 0.000 0.635 71 A CB -0.620 18.439 19.000 0.099 0.000 0.810 71 A HN 0.403 nan 8.150 nan 0.000 0.445 72 Q N 0.488 120.321 119.800 0.054 0.000 2.119 72 Q HA -0.059 4.279 4.340 -0.004 0.000 0.201 72 Q C 1.706 177.764 176.000 0.096 0.000 0.972 72 Q CA 2.145 58.066 55.803 0.197 0.000 0.847 72 Q CB -0.477 28.345 28.738 0.139 0.000 0.903 72 Q HN 0.474 nan 8.270 nan 0.000 0.433 73 S N -0.822 114.906 115.700 0.047 0.000 2.603 73 S HA 0.265 4.732 4.470 -0.004 0.000 0.220 73 S C 1.044 175.646 174.600 0.004 0.000 0.967 73 S CA 0.486 58.695 58.200 0.015 0.000 0.920 73 S CB -0.023 63.173 63.200 -0.007 0.000 0.773 73 S HN 0.701 nan 8.310 nan 0.000 0.529 74 G N 1.323 110.141 108.800 0.030 0.000 2.148 74 G HA2 -0.257 3.701 3.960 -0.004 0.000 0.254 74 G HA3 -0.257 3.701 3.960 -0.004 0.000 0.254 74 G C 0.608 175.503 174.900 -0.008 0.000 0.981 74 G CA 0.412 45.520 45.100 0.014 0.000 0.670 74 G HN 0.527 nan 8.290 nan 0.000 0.528 75 L N -0.764 120.456 121.223 -0.005 0.000 2.418 75 L HA 0.341 4.679 4.340 -0.004 0.000 0.218 75 L C 1.303 178.195 176.870 0.037 0.000 1.125 75 L CA 0.503 55.323 54.840 -0.034 0.000 0.835 75 L CB -0.066 41.937 42.059 -0.092 0.000 0.953 75 L HN 0.210 nan 8.230 nan 0.000 0.454 76 L N 0.129 121.379 121.223 0.044 0.000 2.322 76 L HA 0.566 4.904 4.340 -0.004 0.000 0.281 76 L C 0.215 177.097 176.870 0.020 0.000 1.014 76 L CA -0.591 54.259 54.840 0.016 0.000 0.815 76 L CB 1.748 43.802 42.059 -0.009 0.000 1.247 76 L HN -0.093 nan 8.230 nan 0.000 0.421 77 A N 2.341 125.167 122.820 0.010 0.000 2.371 77 A HA 0.247 4.565 4.320 -0.004 0.000 0.257 77 A C -0.009 177.586 177.584 0.018 0.000 1.089 77 A CA -0.339 51.707 52.037 0.014 0.000 0.794 77 A CB 0.441 19.449 19.000 0.012 0.000 1.029 77 A HN 0.790 nan 8.150 nan 0.000 0.488 78 E N 1.907 122.117 120.200 0.017 0.000 2.324 78 E HA 0.338 4.686 4.350 -0.004 0.000 0.271 78 E C -0.155 176.437 176.600 -0.012 0.000 1.028 78 E CA -0.383 56.022 56.400 0.008 0.000 0.890 78 E CB 0.218 29.923 29.700 0.008 0.000 1.004 78 E HN 0.558 nan 8.360 nan 0.000 0.431 79 I N 1.724 122.261 120.570 -0.054 0.000 2.532 79 I HA 0.329 4.497 4.170 -0.004 0.000 0.292 79 I C 0.132 176.194 176.117 -0.093 0.000 1.014 79 I CA -0.551 60.688 61.300 -0.100 0.000 1.340 79 I CB 1.855 39.631 38.000 -0.373 0.000 1.422 79 I HN 0.367 nan 8.210 nan 0.000 0.528 80 T N 5.506 120.037 114.554 -0.037 0.000 3.401 80 T HA 0.501 4.849 4.350 -0.004 0.000 0.341 80 T C -2.467 172.229 174.700 -0.006 0.000 1.674 80 T CA -1.438 60.640 62.100 -0.036 0.000 1.600 80 T CB -0.192 68.668 68.868 -0.014 0.000 0.974 80 T HN 0.540 nan 8.240 nan 0.000 0.672 81 P HA 0.259 nan 4.420 nan 0.000 0.275 81 P C -0.284 177.041 177.300 0.042 0.000 1.227 81 P CA -0.405 62.748 63.100 0.089 0.000 0.781 81 P CB 0.607 32.457 31.700 0.250 0.000 0.906 82 D N 1.413 121.871 120.400 0.097 0.000 2.411 82 D HA 0.158 4.796 4.640 -0.004 0.000 0.251 82 D C 1.379 177.716 176.300 0.061 0.000 1.201 82 D CA -0.400 53.635 54.000 0.059 0.000 0.996 82 D CB 0.215 41.055 40.800 0.067 0.000 1.101 82 D HN 0.205 nan 8.370 nan 0.000 0.504 83 K N 0.336 120.749 120.400 0.022 0.000 2.089 83 K HA -0.111 4.207 4.320 -0.004 0.000 0.210 83 K C 2.189 178.813 176.600 0.041 0.000 1.048 83 K CA 2.511 58.801 56.287 0.005 0.000 0.926 83 K CB -1.437 31.063 32.500 -0.000 0.000 0.714 83 K HN 0.656 nan 8.250 nan 0.000 0.448 84 A N -0.215 122.650 122.820 0.075 0.000 1.855 84 A HA 0.098 4.415 4.320 -0.004 0.000 0.215 84 A C 2.232 179.886 177.584 0.117 0.000 1.191 84 A CA 1.691 53.778 52.037 0.083 0.000 0.613 84 A CB -0.555 18.498 19.000 0.088 0.000 0.829 84 A HN 0.681 nan 8.150 nan 0.000 0.442 85 F N 0.530 120.530 119.950 0.082 0.000 2.171 85 F HA -0.184 4.341 4.527 -0.002 0.000 0.300 85 F C 2.467 178.417 175.800 0.249 0.000 1.090 85 F CA 2.164 60.252 58.000 0.147 0.000 1.293 85 F CB -0.311 38.796 39.000 0.178 0.000 1.013 85 F HN 0.390 nan 8.300 nan 0.000 0.486 86 Q N -0.009 119.943 119.800 0.253 0.000 2.135 86 Q HA -0.241 4.097 4.340 -0.004 0.000 0.204 86 Q C 1.776 177.919 176.000 0.238 0.000 0.981 86 Q CA 1.908 57.829 55.803 0.196 0.000 0.856 86 Q CB -0.323 28.267 28.738 -0.247 0.000 0.902 86 Q HN 0.390 nan 8.270 nan 0.000 0.425 87 D N 0.077 120.517 120.400 0.068 0.000 2.264 87 D HA -0.108 4.529 4.640 -0.004 0.000 0.208 87 D C 1.275 177.546 176.300 -0.048 0.000 0.966 87 D CA 0.821 54.839 54.000 0.030 0.000 0.864 87 D CB 0.161 40.964 40.800 0.004 0.000 0.933 87 D HN 0.308 nan 8.370 nan 0.000 0.499 88 K N -0.215 120.097 120.400 -0.147 0.000 2.365 88 K HA 0.022 4.340 4.320 -0.004 0.000 0.199 88 K C 0.809 177.214 176.600 -0.325 0.000 1.045 88 K CA 0.439 56.566 56.287 -0.267 0.000 0.962 88 K CB 0.458 32.709 32.500 -0.417 0.000 0.759 88 K HN 0.150 nan 8.250 nan 0.000 0.469 89 L N -0.043 121.024 121.223 -0.259 0.000 2.319 89 L HA 0.348 4.685 4.340 -0.004 0.000 0.267 89 L C -0.384 176.319 176.870 -0.279 0.000 1.011 89 L CA -1.446 53.159 54.840 -0.392 0.000 0.818 89 L CB 0.662 42.331 42.059 -0.650 0.000 1.316 89 L HN -0.119 nan 8.230 nan 0.000 0.432 90 Y N 1.037 121.220 120.300 -0.195 0.000 2.465 90 Y HA 0.076 4.624 4.550 -0.004 0.000 0.331 90 Y C -1.469 174.395 175.900 -0.061 0.000 1.102 90 Y CA -1.326 56.731 58.100 -0.073 0.000 1.358 90 Y CB 0.063 38.489 38.460 -0.057 0.000 1.213 90 Y HN 0.418 nan 8.280 nan 0.000 0.525 91 P HA -0.277 nan 4.420 nan 0.000 0.217 91 P C 1.430 178.896 177.300 0.276 0.000 1.151 91 P CA 1.732 65.046 63.100 0.357 0.000 0.849 91 P CB -0.128 31.743 31.700 0.285 0.000 0.787 92 F N -0.334 119.719 119.950 0.172 0.000 2.407 92 F HA -0.087 4.438 4.527 -0.003 0.000 0.299 92 F C 1.828 177.658 175.800 0.049 0.000 1.097 92 F CA 1.524 59.583 58.000 0.097 0.000 1.422 92 F CB -1.940 37.092 39.000 0.054 0.000 1.067 92 F HN -0.101 nan 8.300 nan 0.000 0.539 93 T N -3.510 110.543 114.554 -0.835 0.000 2.942 93 T HA -0.125 4.223 4.350 -0.004 0.000 0.265 93 T C 1.636 176.138 174.700 -0.329 0.000 1.062 93 T CA 0.855 62.513 62.100 -0.736 0.000 1.139 93 T CB -1.149 67.236 68.868 -0.805 0.000 0.883 93 T HN 0.575 nan 8.240 nan 0.000 0.468 94 W N 2.038 123.240 121.300 -0.164 0.000 2.381 94 W HA 0.038 4.695 4.660 -0.004 0.000 0.301 94 W C 2.059 178.545 176.519 -0.055 0.000 1.205 94 W CA 0.301 57.599 57.345 -0.078 0.000 1.285 94 W CB -0.013 29.427 29.460 -0.033 0.000 1.133 94 W HN 0.208 nan 8.180 nan 0.000 0.521 95 D N 0.069 120.592 120.400 0.206 0.000 2.178 95 D HA -0.151 4.487 4.640 -0.004 0.000 0.201 95 D C 2.147 178.485 176.300 0.063 0.000 0.980 95 D CA 1.592 55.676 54.000 0.141 0.000 0.842 95 D CB -0.797 40.094 40.800 0.152 0.000 0.948 95 D HN 0.134 nan 8.370 nan 0.000 0.472 96 A N 0.690 123.476 122.820 -0.056 0.000 1.972 96 A HA -0.101 4.217 4.320 -0.004 0.000 0.219 96 A C 2.032 179.513 177.584 -0.172 0.000 1.169 96 A CA 1.402 53.264 52.037 -0.292 0.000 0.635 96 A CB -0.322 18.299 19.000 -0.631 0.000 0.810 96 A HN 0.244 nan 8.150 nan 0.000 0.446 97 V N -3.101 116.800 119.914 -0.021 0.000 3.249 97 V HA 0.398 4.516 4.120 -0.004 0.000 0.338 97 V C 0.387 176.585 176.094 0.172 0.000 1.363 97 V CA -0.342 62.015 62.300 0.095 0.000 1.205 97 V CB -0.865 31.018 31.823 0.099 0.000 1.164 97 V HN 0.384 nan 8.190 nan 0.000 0.458 98 R N 0.805 121.404 120.500 0.164 0.000 2.295 98 R HA 0.502 4.839 4.340 -0.004 0.000 0.324 98 R C -1.866 174.574 176.300 0.234 0.000 0.968 98 R CA -0.723 55.478 56.100 0.169 0.000 0.837 98 R CB 1.443 31.817 30.300 0.124 0.000 1.133 98 R HN 0.478 nan 8.270 nan 0.000 0.450 99 Y N 4.823 125.169 120.300 0.076 0.000 2.361 99 Y HA 0.226 4.774 4.550 -0.004 0.000 0.337 99 Y C -0.515 175.417 175.900 0.053 0.000 0.965 99 Y CA -1.156 56.987 58.100 0.072 0.000 1.091 99 Y CB 1.286 39.795 38.460 0.081 0.000 1.182 99 Y HN 0.775 nan 8.280 nan 0.000 0.450 100 N N 4.383 122.780 118.700 -0.505 0.000 2.705 100 N HA -0.213 4.525 4.740 -0.004 0.000 0.255 100 N C 1.027 176.453 175.510 -0.140 0.000 1.008 100 N CA 1.614 54.443 53.050 -0.367 0.000 0.742 100 N CB -1.002 37.211 38.487 -0.456 0.000 0.906 100 N HN 1.331 nan 8.380 nan 0.000 0.541 101 G N -1.231 107.526 108.800 -0.071 0.000 2.196 101 G HA2 -0.375 3.583 3.960 -0.004 0.000 0.268 101 G HA3 -0.375 3.583 3.960 -0.004 0.000 0.268 101 G C 0.111 175.005 174.900 -0.009 0.000 0.975 101 G CA 1.259 46.342 45.100 -0.028 0.000 0.648 101 G HN 0.569 nan 8.290 nan 0.000 0.538 102 K N -0.192 120.215 120.400 0.012 0.000 2.203 102 K HA 0.670 4.988 4.320 -0.004 0.000 0.251 102 K C 0.204 176.843 176.600 0.065 0.000 0.944 102 K CA -0.929 55.375 56.287 0.029 0.000 0.829 102 K CB 1.767 34.291 32.500 0.040 0.000 1.125 102 K HN 0.093 nan 8.250 nan 0.000 0.430 103 L N 4.171 125.411 121.223 0.029 0.000 2.281 103 L HA 0.215 4.552 4.340 -0.004 0.000 0.285 103 L C 0.566 177.470 176.870 0.057 0.000 1.074 103 L CA -0.285 54.584 54.840 0.049 0.000 0.817 103 L CB 0.302 42.342 42.059 -0.032 0.000 1.168 103 L HN 0.677 nan 8.230 nan 0.000 0.434 104 I N 0.660 121.302 120.570 0.119 0.000 3.833 104 I HA 0.706 4.874 4.170 -0.004 0.000 0.328 104 I C 0.111 176.321 176.117 0.156 0.000 1.554 104 I CA -0.313 61.059 61.300 0.121 0.000 1.116 104 I CB 0.613 38.712 38.000 0.164 0.000 1.182 104 I HN 0.439 nan 8.210 nan 0.000 0.459 105 A N -0.229 122.659 122.820 0.114 0.000 2.550 105 A HA 0.644 4.961 4.320 -0.004 0.000 0.295 105 A C -2.058 175.540 177.584 0.023 0.000 1.001 105 A CA -0.603 51.524 52.037 0.150 0.000 0.660 105 A CB 0.256 19.519 19.000 0.438 0.000 1.308 105 A HN 0.125 nan 8.150 nan 0.000 0.426 106 Y N 0.844 121.210 120.300 0.111 0.000 2.341 106 Y HA 0.465 5.012 4.550 -0.004 0.000 0.340 106 Y C -2.208 173.615 175.900 -0.128 0.000 0.997 106 Y CA -1.708 56.419 58.100 0.044 0.000 1.149 106 Y CB 1.148 39.641 38.460 0.056 0.000 1.171 106 Y HN 0.394 nan 8.280 nan 0.000 0.494 107 P HA 0.048 nan 4.420 nan 0.000 0.271 107 P C -0.132 177.076 177.300 -0.154 0.000 1.216 107 P CA 0.315 63.265 63.100 -0.251 0.000 0.776 107 P CB 1.068 32.474 31.700 -0.490 0.000 0.881 108 I N 0.659 121.173 120.570 -0.094 0.000 3.664 108 I HA 0.339 4.506 4.170 -0.004 0.000 0.251 108 I C 0.737 176.865 176.117 0.018 0.000 1.134 108 I CA 0.287 61.585 61.300 -0.004 0.000 1.520 108 I CB -1.121 36.931 38.000 0.087 0.000 1.638 108 I HN 0.232 nan 8.210 nan 0.000 0.431 109 A N 1.189 124.025 122.820 0.027 0.000 2.401 109 A HA 0.716 5.034 4.320 -0.004 0.000 0.310 109 A C -0.974 176.640 177.584 0.049 0.000 1.075 109 A CA -0.357 51.713 52.037 0.056 0.000 0.746 109 A CB 1.884 20.935 19.000 0.086 0.000 1.277 109 A HN -0.056 nan 8.150 nan 0.000 0.425 110 V N 2.587 122.549 119.914 0.081 0.000 2.318 110 V HA 0.273 4.390 4.120 -0.004 0.000 0.271 110 V C -0.183 175.995 176.094 0.140 0.000 1.030 110 V CA -0.221 62.154 62.300 0.126 0.000 0.844 110 V CB 0.548 32.479 31.823 0.180 0.000 1.015 110 V HN 0.920 nan 8.190 nan 0.000 0.460 111 E N 3.555 123.857 120.200 0.171 0.000 2.191 111 E HA 0.806 5.154 4.350 -0.004 0.000 0.278 111 E C -0.288 176.458 176.600 0.243 0.000 0.972 111 E CA -0.532 56.002 56.400 0.222 0.000 0.804 111 E CB 2.186 32.093 29.700 0.346 0.000 1.110 111 E HN 0.765 nan 8.360 nan 0.000 0.394 112 A N 3.224 126.143 122.820 0.164 0.000 2.517 112 A HA 0.437 4.755 4.320 -0.004 0.000 0.297 112 A C -0.936 176.653 177.584 0.008 0.000 1.050 112 A CA -0.747 51.361 52.037 0.119 0.000 0.694 112 A CB 0.803 19.860 19.000 0.096 0.000 1.277 112 A HN 0.553 nan 8.150 nan 0.000 0.400 113 L N 1.475 122.660 121.223 -0.062 0.000 2.452 113 L HA 0.514 4.852 4.340 -0.004 0.000 0.267 113 L C 0.612 177.440 176.870 -0.069 0.000 1.188 113 L CA 0.082 54.842 54.840 -0.133 0.000 0.821 113 L CB 1.242 43.155 42.059 -0.243 0.000 1.102 113 L HN 0.751 nan 8.230 nan 0.000 0.470 114 S N 1.237 116.906 115.700 -0.051 0.000 2.697 114 S HA 0.553 5.021 4.470 -0.004 0.000 0.289 114 S C -1.165 173.397 174.600 -0.063 0.000 1.149 114 S CA -0.645 57.541 58.200 -0.023 0.000 0.850 114 S CB 2.012 65.249 63.200 0.061 0.000 1.151 114 S HN 0.376 nan 8.310 nan 0.000 0.491 115 L N 2.230 123.405 121.223 -0.081 0.000 2.265 115 L HA 0.581 4.919 4.340 -0.004 0.000 0.288 115 L C -1.309 175.545 176.870 -0.027 0.000 1.058 115 L CA 0.136 54.904 54.840 -0.121 0.000 0.809 115 L CB -0.230 41.718 42.059 -0.184 0.000 1.179 115 L HN 0.543 nan 8.230 nan 0.000 0.429 116 I N 7.013 127.533 120.570 -0.083 0.000 2.330 116 I HA 0.313 4.481 4.170 -0.004 0.000 0.289 116 I C -0.882 175.220 176.117 -0.026 0.000 1.001 116 I CA -0.738 60.517 61.300 -0.075 0.000 1.193 116 I CB 0.799 38.630 38.000 -0.283 0.000 1.345 116 I HN 0.637 nan 8.210 nan 0.000 0.461 117 Y N 4.990 125.322 120.300 0.054 0.000 2.562 117 Y HA 0.529 5.077 4.550 -0.004 0.000 0.343 117 Y C -0.575 175.570 175.900 0.408 0.000 1.025 117 Y CA -1.745 56.499 58.100 0.239 0.000 1.082 117 Y CB 0.813 39.324 38.460 0.086 0.000 1.264 117 Y HN 0.435 nan 8.280 nan 0.000 0.478 118 N N 2.543 121.452 118.700 0.348 0.000 2.437 118 N HA 0.125 4.863 4.740 -0.004 0.000 0.243 118 N C 0.023 175.525 175.510 -0.014 0.000 1.041 118 N CA -0.088 52.987 53.050 0.042 0.000 0.940 118 N CB 0.902 39.337 38.487 -0.088 0.000 1.133 118 N HN 0.881 nan 8.380 nan 0.000 0.506 119 K N 1.780 122.066 120.400 -0.191 0.000 2.280 119 K HA -0.084 4.234 4.320 -0.004 0.000 0.202 119 K C 0.238 176.832 176.600 -0.010 0.000 1.047 119 K CA 0.974 57.200 56.287 -0.103 0.000 0.942 119 K CB 0.407 32.795 32.500 -0.188 0.000 0.739 119 K HN 0.495 nan 8.250 nan 0.000 0.457 120 D N 0.219 120.601 120.400 -0.031 0.000 2.249 120 D HA -0.042 4.596 4.640 -0.004 0.000 0.205 120 D C 1.618 177.917 176.300 -0.002 0.000 0.962 120 D CA 0.636 54.623 54.000 -0.021 0.000 0.860 120 D CB 0.257 41.032 40.800 -0.041 0.000 0.955 120 D HN 0.030 nan 8.370 nan 0.000 0.505 121 L N -0.248 120.980 121.223 0.009 0.000 2.298 121 L HA 0.165 4.502 4.340 -0.004 0.000 0.209 121 L C 0.320 177.223 176.870 0.055 0.000 1.084 121 L CA 0.467 55.321 54.840 0.023 0.000 0.816 121 L CB -0.117 41.953 42.059 0.017 0.000 0.967 121 L HN 0.020 nan 8.230 nan 0.000 0.460 122 L N 1.393 122.677 121.223 0.101 0.000 2.415 122 L HA 0.393 4.731 4.340 -0.004 0.000 0.268 122 L C -1.630 175.337 176.870 0.162 0.000 0.984 122 L CA -1.404 53.511 54.840 0.126 0.000 0.853 122 L CB 1.689 43.852 42.059 0.172 0.000 1.215 122 L HN -0.240 nan 8.230 nan 0.000 0.419 123 P HA -0.080 nan 4.420 nan 0.000 0.216 123 P C -0.435 176.920 177.300 0.091 0.000 1.153 123 P CA 1.034 64.185 63.100 0.085 0.000 0.848 123 P CB 0.348 32.069 31.700 0.037 0.000 0.787 124 N N 0.275 118.986 118.700 0.017 0.000 2.410 124 N HA 0.264 5.001 4.740 -0.004 0.000 0.287 124 N C -2.636 172.756 175.510 -0.197 0.000 1.044 124 N CA -1.496 51.508 53.050 -0.077 0.000 0.881 124 N CB 2.176 40.624 38.487 -0.065 0.000 1.405 124 N HN 0.108 nan 8.380 nan 0.000 0.490 125 P HA 0.196 nan 4.420 nan 0.000 0.271 125 P C -2.605 174.504 177.300 -0.318 0.000 1.218 125 P CA -0.799 61.968 63.100 -0.554 0.000 0.780 125 P CB 0.093 31.190 31.700 -1.005 0.000 0.901 126 P HA 0.132 nan 4.420 nan 0.000 0.276 126 P C 0.432 177.604 177.300 -0.213 0.000 1.230 126 P CA -0.174 62.810 63.100 -0.192 0.000 0.776 126 P CB 0.943 32.542 31.700 -0.168 0.000 0.888 127 K N 0.663 120.968 120.400 -0.158 0.000 2.305 127 K HA 0.064 4.382 4.320 -0.004 0.000 0.199 127 K C 1.215 177.735 176.600 -0.134 0.000 1.047 127 K CA 0.950 57.151 56.287 -0.143 0.000 0.976 127 K CB -0.250 32.189 32.500 -0.102 0.000 0.765 127 K HN 0.665 nan 8.250 nan 0.000 0.474 128 T N -4.437 110.047 114.554 -0.117 0.000 2.916 128 T HA 0.327 4.675 4.350 -0.004 0.000 0.292 128 T C 0.367 175.037 174.700 -0.050 0.000 1.064 128 T CA -0.893 61.171 62.100 -0.061 0.000 1.011 128 T CB 1.024 69.885 68.868 -0.011 0.000 1.152 128 T HN 0.131 nan 8.240 nan 0.000 0.510 129 W N 0.379 121.643 121.300 -0.061 0.000 2.518 129 W HA 0.164 4.821 4.660 -0.004 0.000 0.273 129 W C 2.161 178.727 176.519 0.078 0.000 1.247 129 W CA 0.430 57.752 57.345 -0.038 0.000 1.288 129 W CB -0.098 29.223 29.460 -0.232 0.000 1.107 129 W HN 0.817 nan 8.180 nan 0.000 0.586 130 E N 0.468 120.799 120.200 0.219 0.000 2.153 130 E HA -0.241 4.107 4.350 -0.004 0.000 0.194 130 E C 1.897 178.646 176.600 0.247 0.000 0.988 130 E CA 1.814 58.383 56.400 0.281 0.000 0.811 130 E CB -0.408 29.364 29.700 0.120 0.000 0.746 130 E HN 0.498 nan 8.360 nan 0.000 0.466 131 E N 0.386 120.668 120.200 0.136 0.000 2.371 131 E HA -0.063 4.284 4.350 -0.004 0.000 0.194 131 E C 1.874 178.509 176.600 0.058 0.000 1.012 131 E CA 0.343 56.787 56.400 0.072 0.000 0.860 131 E CB -0.214 29.497 29.700 0.018 0.000 0.811 131 E HN 0.270 nan 8.360 nan 0.000 0.502 132 I N 1.771 122.399 120.570 0.097 0.000 2.248 132 I HA -0.195 3.972 4.170 -0.004 0.000 0.248 132 I C -0.512 175.577 176.117 -0.047 0.000 1.107 132 I CA 1.128 62.459 61.300 0.052 0.000 1.373 132 I CB -1.132 36.947 38.000 0.131 0.000 1.055 132 I HN 0.115 nan 8.210 nan 0.000 0.418 133 P HA -0.159 nan 4.420 nan 0.000 0.217 133 P C 1.488 178.652 177.300 -0.227 0.000 1.150 133 P CA 1.730 64.527 63.100 -0.506 0.000 0.832 133 P CB 0.020 31.485 31.700 -0.392 0.000 0.787 134 A N -0.844 121.938 122.820 -0.063 0.000 1.930 134 A HA -0.146 4.171 4.320 -0.004 0.000 0.217 134 A C 2.100 179.689 177.584 0.010 0.000 1.175 134 A CA 1.208 53.245 52.037 0.000 0.000 0.627 134 A CB -1.600 17.410 19.000 0.016 0.000 0.815 134 A HN 0.133 nan 8.150 nan 0.000 0.443 135 L N 0.375 121.598 121.223 0.000 0.000 2.046 135 L HA -0.157 4.180 4.340 -0.004 0.000 0.208 135 L C 1.911 178.801 176.870 0.034 0.000 1.077 135 L CA 2.703 57.550 54.840 0.013 0.000 0.747 135 L CB -0.712 41.350 42.059 0.005 0.000 0.896 135 L HN 0.489 nan 8.230 nan 0.000 0.432 136 D N -0.835 119.587 120.400 0.037 0.000 2.123 136 D HA -0.223 4.414 4.640 -0.004 0.000 0.196 136 D C 2.104 178.473 176.300 0.115 0.000 0.992 136 D CA 1.341 55.401 54.000 0.101 0.000 0.833 136 D CB 0.069 40.983 40.800 0.189 0.000 0.954 136 D HN 0.231 nan 8.370 nan 0.000 0.455 137 K N 0.138 120.605 120.400 0.112 0.000 2.063 137 K HA -0.142 4.176 4.320 -0.004 0.000 0.208 137 K C 2.057 178.694 176.600 0.062 0.000 1.048 137 K CA 0.933 57.279 56.287 0.099 0.000 0.928 137 K CB -0.099 32.457 32.500 0.094 0.000 0.713 137 K HN 0.282 nan 8.250 nan 0.000 0.442 138 E N 0.977 121.206 120.200 0.049 0.000 2.051 138 E HA -0.142 4.206 4.350 -0.004 0.000 0.192 138 E C 2.190 178.812 176.600 0.036 0.000 0.991 138 E CA 0.961 57.383 56.400 0.036 0.000 0.799 138 E CB -0.243 29.474 29.700 0.028 0.000 0.748 138 E HN 0.288 nan 8.360 nan 0.000 0.449 139 L N 0.750 122.000 121.223 0.044 0.000 2.156 139 L HA -0.108 4.230 4.340 -0.004 0.000 0.208 139 L C 2.342 179.238 176.870 0.042 0.000 1.095 139 L CA 0.764 55.630 54.840 0.043 0.000 0.770 139 L CB -0.222 41.868 42.059 0.052 0.000 0.914 139 L HN -0.057 nan 8.230 nan 0.000 0.439 140 K N 0.398 120.828 120.400 0.051 0.000 2.148 140 K HA -0.042 4.276 4.320 -0.004 0.000 0.204 140 K C 2.095 178.713 176.600 0.030 0.000 1.050 140 K CA 1.277 57.590 56.287 0.043 0.000 0.942 140 K CB -0.341 32.189 32.500 0.050 0.000 0.724 140 K HN 0.251 nan 8.250 nan 0.000 0.446 141 A N 1.225 124.062 122.820 0.029 0.000 2.178 141 A HA -0.121 4.196 4.320 -0.004 0.000 0.218 141 A C 1.509 179.103 177.584 0.017 0.000 1.157 141 A CA 1.289 53.339 52.037 0.021 0.000 0.689 141 A CB -0.117 18.896 19.000 0.021 0.000 0.787 141 A HN 0.234 nan 8.150 nan 0.000 0.465 142 K N -1.686 118.725 120.400 0.018 0.000 2.414 142 K HA 0.321 4.639 4.320 -0.004 0.000 0.204 142 K C 0.797 177.404 176.600 0.012 0.000 1.026 142 K CA 0.353 56.648 56.287 0.013 0.000 1.108 142 K CB 0.407 32.915 32.500 0.013 0.000 0.855 142 K HN 0.510 nan 8.250 nan 0.000 0.517 143 G N 1.929 110.738 108.800 0.015 0.000 2.143 143 G HA2 -0.240 3.718 3.960 -0.004 0.000 0.248 143 G HA3 -0.240 3.718 3.960 -0.004 0.000 0.248 143 G C -0.123 174.787 174.900 0.016 0.000 0.991 143 G CA 0.360 45.468 45.100 0.013 0.000 0.689 143 G HN 0.086 nan 8.290 nan 0.000 0.522 144 K N -0.057 120.357 120.400 0.023 0.000 2.352 144 K HA 0.827 5.145 4.320 -0.004 0.000 0.240 144 K C 0.233 176.861 176.600 0.047 0.000 1.017 144 K CA -0.033 56.271 56.287 0.029 0.000 0.851 144 K CB 1.790 34.303 32.500 0.023 0.000 1.261 144 K HN 0.640 nan 8.250 nan 0.000 0.451 145 S N -1.577 114.160 115.700 0.061 0.000 2.599 145 S HA 0.636 5.104 4.470 -0.004 0.000 0.294 145 S C 0.566 175.227 174.600 0.102 0.000 1.094 145 S CA -0.390 57.862 58.200 0.086 0.000 0.931 145 S CB 1.886 65.141 63.200 0.091 0.000 1.093 145 S HN 0.541 nan 8.310 nan 0.000 0.488 146 A N 0.637 123.525 122.820 0.113 0.000 1.930 146 A HA 0.476 4.794 4.320 -0.004 0.000 0.215 146 A C 0.478 178.144 177.584 0.135 0.000 1.176 146 A CA 0.844 52.946 52.037 0.108 0.000 0.632 146 A CB -0.512 18.537 19.000 0.081 0.000 0.819 146 A HN 0.959 nan 8.150 nan 0.000 0.445 147 L N -1.555 119.766 121.223 0.163 0.000 2.434 147 L HA 0.761 5.099 4.340 -0.004 0.000 0.260 147 L C -1.301 175.714 176.870 0.241 0.000 0.983 147 L CA -0.248 54.715 54.840 0.205 0.000 0.820 147 L CB 1.937 44.128 42.059 0.220 0.000 1.361 147 L HN 0.275 nan 8.230 nan 0.000 0.410 148 M N 5.410 125.175 119.600 0.275 0.000 2.274 148 M HA 0.492 4.970 4.480 -0.004 0.000 0.272 148 M C -1.770 174.706 176.300 0.295 0.000 1.053 148 M CA -0.286 55.149 55.300 0.226 0.000 0.978 148 M CB 1.924 34.608 32.600 0.140 0.000 1.836 148 M HN 0.568 nan 8.290 nan 0.000 0.484 149 F N 0.498 120.465 119.950 0.028 0.000 2.662 149 F HA 0.618 5.142 4.527 -0.004 0.000 0.312 149 F C -0.636 175.120 175.800 -0.073 0.000 1.113 149 F CA -1.353 56.638 58.000 -0.014 0.000 0.951 149 F CB 0.798 39.855 39.000 0.095 0.000 1.344 149 F HN 0.472 nan 8.300 nan 0.000 0.462 150 N N 1.537 120.118 118.700 -0.200 0.000 2.417 150 N HA 0.075 4.813 4.740 -0.004 0.000 0.272 150 N C 0.026 175.335 175.510 -0.335 0.000 1.304 150 N CA 0.126 52.932 53.050 -0.407 0.000 0.906 150 N CB 0.508 38.494 38.487 -0.836 0.000 1.135 150 N HN 0.725 nan 8.380 nan 0.000 0.483 151 L N 2.870 123.896 121.223 -0.327 0.000 2.607 151 L HA 0.198 4.535 4.340 -0.004 0.000 0.228 151 L C 1.784 178.609 176.870 -0.075 0.000 1.123 151 L CA 0.501 55.190 54.840 -0.251 0.000 0.890 151 L CB -0.175 41.696 42.059 -0.313 0.000 1.103 151 L HN 0.561 nan 8.230 nan 0.000 0.468 152 Q N -0.399 119.368 119.800 -0.056 0.000 2.250 152 Q HA 0.108 4.446 4.340 -0.004 0.000 0.200 152 Q C 0.207 176.252 176.000 0.075 0.000 0.941 152 Q CA 0.541 56.345 55.803 0.002 0.000 0.872 152 Q CB 0.408 29.142 28.738 -0.006 0.000 0.965 152 Q HN 0.331 nan 8.270 nan 0.000 0.480 153 E N 2.008 122.294 120.200 0.143 0.000 2.134 153 E HA 0.135 4.483 4.350 -0.004 0.000 0.278 153 E C -1.686 175.166 176.600 0.419 0.000 0.959 153 E CA -2.090 54.475 56.400 0.275 0.000 0.783 153 E CB 1.623 31.554 29.700 0.384 0.000 1.095 153 E HN -0.045 nan 8.360 nan 0.000 0.399 154 P HA -0.234 nan 4.420 nan 0.000 0.218 154 P C 1.338 178.999 177.300 0.602 0.000 1.146 154 P CA 1.103 64.479 63.100 0.460 0.000 0.820 154 P CB 0.130 32.118 31.700 0.482 0.000 0.778 155 Y N 0.592 121.055 120.300 0.271 0.000 2.193 155 Y HA -0.213 4.335 4.550 -0.003 0.000 0.285 155 Y C 1.950 177.983 175.900 0.222 0.000 1.166 155 Y CA 1.646 59.821 58.100 0.126 0.000 1.181 155 Y CB -1.078 37.259 38.460 -0.206 0.000 0.976 155 Y HN -0.199 nan 8.280 nan 0.000 0.520 156 F N -1.072 119.086 119.950 0.346 0.000 2.512 156 F HA -0.000 4.524 4.527 -0.004 0.000 0.296 156 F C 2.411 178.463 175.800 0.421 0.000 1.110 156 F CA 1.279 59.479 58.000 0.333 0.000 1.446 156 F CB -0.779 38.514 39.000 0.490 0.000 1.092 156 F HN 0.088 nan 8.300 nan 0.000 0.554 157 T N -4.061 110.843 114.554 0.583 0.000 3.014 157 T HA -0.117 4.231 4.350 -0.004 0.000 0.250 157 T C 1.834 176.712 174.700 0.297 0.000 1.060 157 T CA -0.099 62.269 62.100 0.448 0.000 1.040 157 T CB -0.687 68.387 68.868 0.344 0.000 0.971 157 T HN 0.495 nan 8.240 nan 0.000 0.497 158 W N 2.898 124.321 121.300 0.204 0.000 2.342 158 W HA -0.042 4.616 4.660 -0.003 0.000 0.297 158 W C -1.737 174.800 176.519 0.030 0.000 1.213 158 W CA 0.863 58.301 57.345 0.156 0.000 1.251 158 W CB -1.008 28.665 29.460 0.356 0.000 1.136 158 W HN 0.289 nan 8.180 nan 0.000 0.526 159 P HA -0.249 nan 4.420 nan 0.000 0.216 159 P C 2.003 179.188 177.300 -0.193 0.000 1.153 159 P CA 1.782 64.833 63.100 -0.082 0.000 0.858 159 P CB -0.509 31.206 31.700 0.024 0.000 0.789 160 L N -0.892 120.187 121.223 -0.240 0.000 2.131 160 L HA -0.047 4.290 4.340 -0.004 0.000 0.206 160 L C 2.041 178.578 176.870 -0.556 0.000 1.087 160 L CA 1.758 56.283 54.840 -0.525 0.000 0.767 160 L CB -1.033 40.453 42.059 -0.956 0.000 0.917 160 L HN -0.035 nan 8.230 nan 0.000 0.441 161 I N 0.518 120.792 120.570 -0.493 0.000 2.315 161 I HA -0.212 3.955 4.170 -0.004 0.000 0.248 161 I C 2.513 178.233 176.117 -0.661 0.000 1.117 161 I CA 1.150 62.143 61.300 -0.511 0.000 1.404 161 I CB -0.349 37.414 38.000 -0.394 0.000 1.071 161 I HN 0.280 nan 8.210 nan 0.000 0.419 162 A N 0.324 122.574 122.820 -0.949 0.000 2.178 162 A HA 0.258 4.576 4.320 -0.004 0.000 0.211 162 A C 2.465 179.813 177.584 -0.393 0.000 1.157 162 A CA 0.835 52.350 52.037 -0.869 0.000 0.780 162 A CB -0.388 17.838 19.000 -1.290 0.000 0.828 162 A HN 0.349 nan 8.150 nan 0.000 0.476 163 A N 0.235 122.880 122.820 -0.291 0.000 1.927 163 A HA -0.254 4.064 4.320 -0.004 0.000 0.220 163 A C 1.648 179.211 177.584 -0.034 0.000 1.185 163 A CA 2.237 54.215 52.037 -0.099 0.000 0.639 163 A CB -0.376 18.626 19.000 0.003 0.000 0.820 163 A HN 0.418 nan 8.150 nan 0.000 0.451 164 D N -3.316 117.081 120.400 -0.005 0.000 2.462 164 D HA 0.388 5.026 4.640 -0.004 0.000 0.221 164 D C 0.781 177.071 176.300 -0.016 0.000 1.173 164 D CA 0.929 54.927 54.000 -0.003 0.000 0.831 164 D CB 0.225 41.038 40.800 0.021 0.000 1.001 164 D HN 0.406 nan 8.370 nan 0.000 0.499 165 G N -1.260 107.519 108.800 -0.036 0.000 3.743 165 G HA2 0.027 3.985 3.960 -0.004 0.000 0.220 165 G HA3 0.027 3.985 3.960 -0.004 0.000 0.220 165 G C 0.775 175.697 174.900 0.038 0.000 0.914 165 G CA -0.139 44.976 45.100 0.026 0.000 0.851 165 G HN 0.415 nan 8.290 nan 0.000 0.573 166 G N 0.385 109.096 108.800 -0.149 0.000 2.491 166 G HA2 0.619 4.577 3.960 -0.004 0.000 0.242 166 G HA3 0.619 4.577 3.960 -0.004 0.000 0.242 166 G C -0.347 174.613 174.900 0.100 0.000 1.266 166 G CA 0.658 45.611 45.100 -0.245 0.000 0.844 166 G HN 1.491 nan 8.290 nan 0.000 0.571 167 Y N -2.092 118.429 120.300 0.369 0.000 2.604 167 Y HA 0.659 5.206 4.550 -0.004 0.000 0.331 167 Y C 0.545 176.618 175.900 0.290 0.000 1.158 167 Y CA -0.795 57.545 58.100 0.400 0.000 1.056 167 Y CB 0.518 39.095 38.460 0.194 0.000 1.330 167 Y HN 0.740 nan 8.280 nan 0.000 0.457 168 A N 1.708 124.598 122.820 0.117 0.000 1.824 168 A HA 0.307 4.625 4.320 -0.004 0.000 0.215 168 A C -0.331 176.817 177.584 -0.727 0.000 1.244 168 A CA 1.331 52.810 52.037 -0.929 0.000 0.604 168 A CB -0.463 17.819 19.000 -1.196 0.000 0.900 168 A HN 0.568 nan 8.150 nan 0.000 0.455 169 F N -0.988 119.027 119.950 0.109 0.000 2.529 169 F HA 0.512 5.037 4.527 -0.004 0.000 0.320 169 F C 0.038 176.115 175.800 0.462 0.000 1.118 169 F CA -1.279 56.880 58.000 0.266 0.000 0.915 169 F CB 1.603 40.640 39.000 0.062 0.000 1.161 169 F HN 0.089 nan 8.300 nan 0.000 0.445 170 K N 2.280 123.039 120.400 0.598 0.000 2.511 170 K HA -0.051 4.267 4.320 -0.004 0.000 0.280 170 K C -1.606 175.200 176.600 0.343 0.000 1.008 170 K CA 0.472 56.914 56.287 0.258 0.000 1.050 170 K CB -0.089 32.547 32.500 0.227 0.000 0.889 170 K HN 0.525 nan 8.250 nan 0.000 0.484 171 Y N 2.391 122.694 120.300 0.005 0.000 2.388 171 Y HA 0.441 4.989 4.550 -0.004 0.000 0.328 171 Y C -0.789 175.031 175.900 -0.133 0.000 0.963 171 Y CA -0.216 57.803 58.100 -0.134 0.000 1.240 171 Y CB 0.513 38.828 38.460 -0.243 0.000 1.118 171 Y HN 0.693 nan 8.280 nan 0.000 0.484 172 E N 3.747 123.780 120.200 -0.278 0.000 2.234 172 E HA 0.724 5.072 4.350 -0.004 0.000 0.266 172 E C -0.188 176.181 176.600 -0.385 0.000 0.877 172 E CA -0.363 55.850 56.400 -0.311 0.000 0.758 172 E CB 1.141 30.764 29.700 -0.129 0.000 1.170 172 E HN 0.826 nan 8.360 nan 0.000 0.415 173 N N 0.091 118.549 118.700 -0.402 0.000 1.275 173 N HA -0.169 4.568 4.740 -0.004 0.000 0.130 173 N C 1.082 176.328 175.510 -0.441 0.000 0.862 173 N CA 2.075 54.941 53.050 -0.307 0.000 0.908 173 N CB -1.130 37.258 38.487 -0.164 0.000 1.078 173 N HN 1.048 nan 8.380 nan 0.000 0.600 174 G N -0.696 107.986 108.800 -0.196 0.000 3.434 174 G HA2 0.498 4.455 3.960 -0.004 0.000 0.258 174 G HA3 0.498 4.455 3.960 -0.004 0.000 0.258 174 G C -0.077 174.891 174.900 0.112 0.000 1.128 174 G CA 0.967 46.046 45.100 -0.035 0.000 0.792 174 G HN 0.722 nan 8.290 nan 0.000 0.539 175 K N 0.175 120.591 120.400 0.028 0.000 2.378 175 K HA 0.702 5.019 4.320 -0.004 0.000 0.252 175 K C -1.339 175.350 176.600 0.147 0.000 0.931 175 K CA -0.991 55.358 56.287 0.104 0.000 0.794 175 K CB 1.139 33.675 32.500 0.060 0.000 1.181 175 K HN 0.151 nan 8.250 nan 0.000 0.425 176 Y N 0.883 121.335 120.300 0.253 0.000 2.301 176 Y HA 0.300 4.847 4.550 -0.004 0.000 0.328 176 Y C 0.751 176.730 175.900 0.132 0.000 1.242 176 Y CA -0.052 58.187 58.100 0.233 0.000 1.323 176 Y CB 1.521 40.044 38.460 0.105 0.000 1.266 176 Y HN 0.751 nan 8.280 nan 0.000 0.527 177 D N 3.234 123.839 120.400 0.342 0.000 2.412 177 D HA 0.112 4.749 4.640 -0.004 0.000 0.224 177 D C 0.659 177.114 176.300 0.258 0.000 1.093 177 D CA -0.368 53.772 54.000 0.233 0.000 0.850 177 D CB 0.583 41.513 40.800 0.217 0.000 1.046 177 D HN 0.632 nan 8.370 nan 0.000 0.507 178 I N 0.539 121.165 120.570 0.095 0.000 3.334 178 I HA 0.022 4.189 4.170 -0.004 0.000 0.282 178 I C 0.883 177.122 176.117 0.202 0.000 1.313 178 I CA 0.301 61.588 61.300 -0.020 0.000 1.396 178 I CB 0.057 37.948 38.000 -0.182 0.000 1.054 178 I HN -0.049 nan 8.210 nan 0.000 0.495 179 K N 0.591 121.121 120.400 0.217 0.000 2.358 179 K HA 0.181 4.499 4.320 -0.004 0.000 0.200 179 K C -0.090 176.651 176.600 0.234 0.000 1.030 179 K CA 0.224 56.632 56.287 0.202 0.000 1.097 179 K CB 0.197 32.779 32.500 0.137 0.000 0.862 179 K HN 0.251 nan 8.250 nan 0.000 0.534 180 D N 1.640 122.225 120.400 0.309 0.000 2.493 180 D HA 0.115 4.753 4.640 -0.004 0.000 0.235 180 D C -0.961 175.553 176.300 0.357 0.000 1.117 180 D CA -0.416 53.772 54.000 0.313 0.000 0.930 180 D CB 0.609 41.604 40.800 0.326 0.000 1.010 180 D HN -0.289 nan 8.370 nan 0.000 0.514 181 V N 2.563 122.590 119.914 0.188 0.000 2.406 181 V HA 0.453 4.570 4.120 -0.004 0.000 0.272 181 V C 1.476 177.447 176.094 -0.205 0.000 1.043 181 V CA -0.762 61.530 62.300 -0.014 0.000 0.915 181 V CB 1.590 33.415 31.823 0.003 0.000 0.988 181 V HN 0.574 nan 8.190 nan 0.000 0.466 182 G N 3.105 111.500 108.800 -0.675 0.000 3.581 182 G HA2 0.329 4.287 3.960 -0.004 0.000 0.255 182 G HA3 0.329 4.287 3.960 -0.004 0.000 0.255 182 G C 0.660 175.301 174.900 -0.432 0.000 1.121 182 G CA 0.502 44.798 45.100 -1.341 0.000 1.739 182 G HN 0.915 nan 8.290 nan 0.000 0.646 183 V N -3.204 116.623 119.914 -0.144 0.000 3.548 183 V HA 0.255 4.373 4.120 -0.004 0.000 0.279 183 V C 0.890 176.966 176.094 -0.030 0.000 1.446 183 V CA 0.396 62.704 62.300 0.013 0.000 1.023 183 V CB 0.836 32.712 31.823 0.088 0.000 0.820 183 V HN 0.165 nan 8.190 nan 0.000 0.438 184 D N 2.986 123.352 120.400 -0.057 0.000 2.519 184 D HA 0.200 4.838 4.640 -0.004 0.000 0.238 184 D C 0.201 176.495 176.300 -0.009 0.000 1.192 184 D CA 0.242 54.230 54.000 -0.019 0.000 0.835 184 D CB -0.573 40.227 40.800 -0.001 0.000 0.975 184 D HN 0.922 nan 8.370 nan 0.000 0.490 185 N N -2.413 116.275 118.700 -0.019 0.000 2.902 185 N HA 0.473 5.211 4.740 -0.004 0.000 0.268 185 N C 0.617 176.130 175.510 0.005 0.000 1.450 185 N CA -0.488 52.566 53.050 0.006 0.000 0.819 185 N CB 0.598 39.100 38.487 0.024 0.000 1.540 185 N HN -0.215 nan 8.380 nan 0.000 0.545 186 A N -0.390 122.440 122.820 0.017 0.000 1.930 186 A HA 0.106 4.424 4.320 -0.004 0.000 0.217 186 A C 1.914 179.508 177.584 0.017 0.000 1.175 186 A CA 1.873 53.920 52.037 0.017 0.000 0.627 186 A CB -1.696 17.315 19.000 0.018 0.000 0.815 186 A HN 0.775 nan 8.150 nan 0.000 0.443 187 G N -0.344 108.463 108.800 0.012 0.000 2.433 187 G HA2 -0.024 3.934 3.960 -0.004 0.000 0.216 187 G HA3 -0.024 3.934 3.960 -0.004 0.000 0.216 187 G C 1.777 176.671 174.900 -0.010 0.000 1.186 187 G CA 1.541 46.646 45.100 0.009 0.000 0.779 187 G HN 0.794 nan 8.290 nan 0.000 0.543 188 A N 0.637 123.422 122.820 -0.060 0.000 1.902 188 A HA -0.011 4.307 4.320 -0.004 0.000 0.217 188 A C 2.216 179.759 177.584 -0.069 0.000 1.181 188 A CA 2.189 54.154 52.037 -0.118 0.000 0.623 188 A CB -0.449 18.480 19.000 -0.119 0.000 0.818 188 A HN 0.416 nan 8.150 nan 0.000 0.443 189 K N -0.265 120.121 120.400 -0.023 0.000 2.063 189 K HA -0.123 4.195 4.320 -0.004 0.000 0.208 189 K C 2.116 178.730 176.600 0.022 0.000 1.048 189 K CA 1.397 57.683 56.287 -0.002 0.000 0.928 189 K CB -0.347 32.160 32.500 0.011 0.000 0.713 189 K HN 0.370 nan 8.250 nan 0.000 0.442 190 A N 0.508 123.370 122.820 0.070 0.000 1.902 190 A HA -0.053 4.264 4.320 -0.004 0.000 0.217 190 A C 2.371 180.043 177.584 0.147 0.000 1.181 190 A CA 1.845 53.990 52.037 0.179 0.000 0.623 190 A CB -1.253 17.896 19.000 0.248 0.000 0.818 190 A HN 0.552 nan 8.150 nan 0.000 0.443 191 G N -0.251 108.539 108.800 -0.016 0.000 2.421 191 G HA2 -0.152 3.806 3.960 -0.004 0.000 0.216 191 G HA3 -0.152 3.806 3.960 -0.004 0.000 0.216 191 G C 1.484 176.176 174.900 -0.347 0.000 1.171 191 G CA 1.245 46.066 45.100 -0.465 0.000 0.775 191 G HN 0.495 nan 8.290 nan 0.000 0.543 192 L N 0.830 121.946 121.223 -0.178 0.000 2.156 192 L HA 0.083 4.421 4.340 -0.004 0.000 0.208 192 L C 2.839 179.664 176.870 -0.075 0.000 1.095 192 L CA 2.259 57.029 54.840 -0.116 0.000 0.770 192 L CB -0.827 41.194 42.059 -0.064 0.000 0.914 192 L HN 0.158 nan 8.230 nan 0.000 0.439 193 T N -0.677 113.857 114.554 -0.033 0.000 2.746 193 T HA -0.211 4.137 4.350 -0.004 0.000 0.267 193 T C 1.621 176.324 174.700 0.004 0.000 1.039 193 T CA 1.849 63.951 62.100 0.005 0.000 1.142 193 T CB -0.501 68.400 68.868 0.056 0.000 0.866 193 T HN 0.360 nan 8.240 nan 0.000 0.444 194 F N 1.386 121.241 119.950 -0.159 0.000 2.134 194 F HA -0.026 4.499 4.527 -0.004 0.000 0.299 194 F C 1.954 177.646 175.800 -0.179 0.000 1.097 194 F CA 0.674 58.567 58.000 -0.179 0.000 1.264 194 F CB -0.433 38.304 39.000 -0.439 0.000 1.001 194 F HN 0.033 nan 8.300 nan 0.000 0.479 195 L N -0.176 120.975 121.223 -0.121 0.000 2.017 195 L HA -0.170 4.168 4.340 -0.004 0.000 0.208 195 L C 2.210 179.019 176.870 -0.101 0.000 1.073 195 L CA 1.747 56.519 54.840 -0.113 0.000 0.745 195 L CB -0.982 41.021 42.059 -0.094 0.000 0.894 195 L HN 0.029 nan 8.230 nan 0.000 0.432 196 V N -0.190 119.671 119.914 -0.088 0.000 2.515 196 V HA -0.252 3.866 4.120 -0.004 0.000 0.250 196 V C 2.215 178.258 176.094 -0.085 0.000 1.058 196 V CA 1.778 64.036 62.300 -0.070 0.000 1.064 196 V CB -0.880 30.914 31.823 -0.049 0.000 0.675 196 V HN 0.457 nan 8.190 nan 0.000 0.461 197 D N 0.168 120.490 120.400 -0.129 0.000 2.144 197 D HA -0.103 4.535 4.640 -0.004 0.000 0.199 197 D C 2.156 178.383 176.300 -0.121 0.000 0.984 197 D CA 1.070 54.988 54.000 -0.137 0.000 0.834 197 D CB -0.134 40.549 40.800 -0.196 0.000 0.955 197 D HN 0.347 nan 8.370 nan 0.000 0.465 198 L N 0.419 121.538 121.223 -0.174 0.000 2.046 198 L HA -0.131 4.207 4.340 -0.004 0.000 0.208 198 L C 2.483 179.377 176.870 0.039 0.000 1.077 198 L CA 0.752 55.582 54.840 -0.016 0.000 0.747 198 L CB -0.246 41.800 42.059 -0.023 0.000 0.896 198 L HN 0.031 nan 8.230 nan 0.000 0.432 199 I N 0.161 120.717 120.570 -0.023 0.000 2.233 199 I HA -0.254 3.914 4.170 -0.004 0.000 0.243 199 I C 3.160 179.245 176.117 -0.054 0.000 1.093 199 I CA 1.413 62.692 61.300 -0.034 0.000 1.380 199 I CB -0.641 37.331 38.000 -0.046 0.000 1.067 199 I HN 0.177 nan 8.210 nan 0.000 0.413 200 K N 0.666 121.033 120.400 -0.055 0.000 2.097 200 K HA -0.134 4.184 4.320 -0.004 0.000 0.206 200 K C 1.548 178.099 176.600 -0.081 0.000 1.049 200 K CA 1.764 58.016 56.287 -0.058 0.000 0.933 200 K CB -1.031 31.441 32.500 -0.047 0.000 0.717 200 K HN 0.351 nan 8.250 nan 0.000 0.442 201 N N -0.270 118.372 118.700 -0.096 0.000 2.434 201 N HA 0.056 4.794 4.740 -0.004 0.000 0.196 201 N C 0.739 175.996 175.510 -0.422 0.000 1.183 201 N CA 1.030 53.968 53.050 -0.188 0.000 0.849 201 N CB 0.547 38.994 38.487 -0.066 0.000 0.992 201 N HN 0.655 nan 8.380 nan 0.000 0.460 202 K N -0.271 119.973 120.400 -0.261 0.000 3.160 202 K HA -0.247 4.070 4.320 -0.004 0.000 0.280 202 K C 0.736 177.182 176.600 -0.257 0.000 1.154 202 K CA 1.884 58.034 56.287 -0.228 0.000 0.822 202 K CB -3.217 29.167 32.500 -0.193 0.000 1.239 202 K HN 0.685 nan 8.250 nan 0.000 0.489 203 H N -1.412 117.655 119.070 -0.005 0.000 2.544 203 H HA 0.458 5.012 4.556 -0.004 0.000 0.269 203 H C 1.226 176.576 175.328 0.037 0.000 0.970 203 H CA 1.224 57.285 56.048 0.021 0.000 1.219 203 H CB 0.362 30.140 29.762 0.026 0.000 1.421 203 H HN 0.671 nan 8.280 nan 0.000 0.555 204 M N -0.470 119.186 119.600 0.092 0.000 2.618 204 M HA 0.218 4.695 4.480 -0.004 0.000 0.281 204 M C -1.142 175.152 176.300 -0.011 0.000 1.267 204 M CA -0.879 54.450 55.300 0.049 0.000 0.845 204 M CB 2.571 35.201 32.600 0.050 0.000 1.732 204 M HN -0.044 nan 8.290 nan 0.000 0.461 205 N N 0.490 119.170 118.700 -0.034 0.000 2.417 205 N HA 0.443 5.181 4.740 -0.004 0.000 0.274 205 N C 0.189 175.658 175.510 -0.068 0.000 0.987 205 N CA 0.079 53.102 53.050 -0.045 0.000 0.912 205 N CB 2.052 40.519 38.487 -0.033 0.000 1.177 205 N HN 0.834 nan 8.380 nan 0.000 0.490 206 A N 3.264 126.047 122.820 -0.061 0.000 2.194 206 A HA -0.171 4.147 4.320 -0.004 0.000 0.220 206 A C 0.932 178.478 177.584 -0.065 0.000 1.162 206 A CA 1.646 53.644 52.037 -0.066 0.000 0.674 206 A CB -0.151 18.819 19.000 -0.049 0.000 0.789 206 A HN 0.773 nan 8.150 nan 0.000 0.470 207 D N -1.651 118.715 120.400 -0.056 0.000 2.379 207 D HA 0.103 4.741 4.640 -0.004 0.000 0.208 207 D C 0.207 176.474 176.300 -0.055 0.000 1.065 207 D CA 0.301 54.273 54.000 -0.047 0.000 0.848 207 D CB 0.092 40.874 40.800 -0.030 0.000 0.949 207 D HN 0.194 nan 8.370 nan 0.000 0.509 208 T N 2.067 116.576 114.554 -0.076 0.000 2.908 208 T HA 0.190 4.538 4.350 -0.004 0.000 0.301 208 T C 0.020 174.655 174.700 -0.108 0.000 1.019 208 T CA 0.147 62.195 62.100 -0.086 0.000 1.152 208 T CB 0.528 69.329 68.868 -0.112 0.000 0.966 208 T HN 0.233 nan 8.240 nan 0.000 0.540 209 D N 1.115 121.471 120.400 -0.073 0.000 2.758 209 D HA 0.187 4.825 4.640 -0.004 0.000 0.262 209 D C 0.938 177.205 176.300 -0.056 0.000 1.113 209 D CA -0.915 53.046 54.000 -0.065 0.000 1.114 209 D CB -0.040 40.756 40.800 -0.007 0.000 1.363 209 D HN 0.303 nan 8.370 nan 0.000 0.617 210 Y N 0.524 120.746 120.300 -0.131 0.000 2.128 210 Y HA -0.172 4.376 4.550 -0.003 0.000 0.284 210 Y C 2.344 178.236 175.900 -0.014 0.000 1.154 210 Y CA 2.475 60.515 58.100 -0.100 0.000 1.149 210 Y CB -0.390 38.030 38.460 -0.066 0.000 0.976 210 Y HN 0.322 nan 8.280 nan 0.000 0.505 211 S N 0.357 116.211 115.700 0.257 0.000 2.355 211 S HA -0.181 4.287 4.470 -0.004 0.000 0.222 211 S C 2.099 176.750 174.600 0.085 0.000 1.031 211 S CA 1.694 60.008 58.200 0.190 0.000 0.993 211 S CB -0.563 62.718 63.200 0.135 0.000 0.859 211 S HN 0.467 nan 8.310 nan 0.000 0.453 212 I N 1.882 122.479 120.570 0.045 0.000 2.226 212 I HA -0.220 3.947 4.170 -0.004 0.000 0.245 212 I C 2.741 178.867 176.117 0.015 0.000 1.100 212 I CA 1.164 62.478 61.300 0.023 0.000 1.374 212 I CB -0.530 37.473 38.000 0.005 0.000 1.057 212 I HN 0.272 nan 8.210 nan 0.000 0.413 213 A N 0.337 123.144 122.820 -0.022 0.000 1.873 213 A HA -0.261 4.057 4.320 -0.004 0.000 0.215 213 A C 2.333 179.921 177.584 0.008 0.000 1.186 213 A CA 1.926 53.954 52.037 -0.016 0.000 0.616 213 A CB -0.655 18.299 19.000 -0.076 0.000 0.823 213 A HN 0.507 nan 8.150 nan 0.000 0.442 214 E N -0.045 120.122 120.200 -0.056 0.000 2.051 214 E HA -0.127 4.221 4.350 -0.004 0.000 0.192 214 E C 2.162 178.814 176.600 0.087 0.000 0.991 214 E CA 1.143 57.544 56.400 0.000 0.000 0.799 214 E CB -0.310 29.388 29.700 -0.002 0.000 0.748 214 E HN 0.495 nan 8.360 nan 0.000 0.449 215 A N 1.519 124.382 122.820 0.072 0.000 1.873 215 A HA -0.205 4.113 4.320 -0.004 0.000 0.218 215 A C 2.500 180.122 177.584 0.063 0.000 1.193 215 A CA 2.407 54.484 52.037 0.066 0.000 0.629 215 A CB -1.196 17.836 19.000 0.054 0.000 0.826 215 A HN 0.464 nan 8.150 nan 0.000 0.447 216 A N -1.484 121.377 122.820 0.069 0.000 1.892 216 A HA -0.132 4.186 4.320 -0.004 0.000 0.218 216 A C 2.121 179.758 177.584 0.088 0.000 1.188 216 A CA 1.888 53.967 52.037 0.069 0.000 0.631 216 A CB -0.764 18.283 19.000 0.079 0.000 0.822 216 A HN 0.733 nan 8.150 nan 0.000 0.447 217 F N 1.041 120.988 119.950 -0.005 0.000 2.163 217 F HA -0.101 4.424 4.527 -0.004 0.000 0.297 217 F C 1.939 177.724 175.800 -0.024 0.000 1.094 217 F CA 1.882 59.877 58.000 -0.009 0.000 1.290 217 F CB -0.417 38.572 39.000 -0.018 0.000 1.017 217 F HN 0.299 nan 8.300 nan 0.000 0.483 218 N N -0.316 118.430 118.700 0.078 0.000 2.520 218 N HA -0.142 4.596 4.740 -0.004 0.000 0.185 218 N C 1.066 176.523 175.510 -0.088 0.000 1.068 218 N CA 0.437 53.475 53.050 -0.020 0.000 0.911 218 N CB -0.024 38.496 38.487 0.055 0.000 0.961 218 N HN 0.159 nan 8.380 nan 0.000 0.446 219 K N -0.296 120.054 120.400 -0.083 0.000 2.367 219 K HA 0.155 4.473 4.320 -0.004 0.000 0.194 219 K C 0.881 177.412 176.600 -0.116 0.000 1.027 219 K CA 0.127 56.370 56.287 -0.073 0.000 1.075 219 K CB 0.542 33.023 32.500 -0.031 0.000 0.845 219 K HN 0.135 nan 8.250 nan 0.000 0.529 220 G N 0.860 109.536 108.800 -0.207 0.000 2.136 220 G HA2 -0.303 3.655 3.960 -0.004 0.000 0.242 220 G HA3 -0.303 3.655 3.960 -0.004 0.000 0.242 220 G C 0.592 175.418 174.900 -0.124 0.000 0.989 220 G CA 0.525 45.492 45.100 -0.220 0.000 0.682 220 G HN 0.414 nan 8.290 nan 0.000 0.522 221 E N -0.913 119.239 120.200 -0.080 0.000 2.318 221 E HA 0.128 4.476 4.350 -0.004 0.000 0.193 221 E C 1.066 177.674 176.600 0.013 0.000 0.998 221 E CA 1.009 57.397 56.400 -0.021 0.000 0.859 221 E CB 0.377 30.077 29.700 -0.000 0.000 0.812 221 E HN 0.334 nan 8.360 nan 0.000 0.492 222 T N -1.465 113.107 114.554 0.030 0.000 2.876 222 T HA 0.471 4.819 4.350 -0.004 0.000 0.289 222 T C 0.448 175.231 174.700 0.139 0.000 1.014 222 T CA -0.163 62.004 62.100 0.112 0.000 0.986 222 T CB 1.680 70.659 68.868 0.186 0.000 1.021 222 T HN -0.005 nan 8.240 nan 0.000 0.458 223 A N 4.381 127.298 122.820 0.161 0.000 1.968 223 A HA 0.318 4.635 4.320 -0.004 0.000 0.217 223 A C 0.830 178.657 177.584 0.405 0.000 1.169 223 A CA 0.968 53.122 52.037 0.196 0.000 0.638 223 A CB -0.366 18.719 19.000 0.141 0.000 0.812 223 A HN 0.796 nan 8.150 nan 0.000 0.446 224 M N -2.940 116.887 119.600 0.379 0.000 2.618 224 M HA 0.601 5.079 4.480 -0.004 0.000 0.281 224 M C -0.560 175.802 176.300 0.103 0.000 1.267 224 M CA -0.477 54.994 55.300 0.284 0.000 0.845 224 M CB 2.088 34.752 32.600 0.107 0.000 1.732 224 M HN -0.035 nan 8.290 nan 0.000 0.461 225 T N 0.370 114.797 114.554 -0.212 0.000 2.787 225 T HA 0.794 5.142 4.350 -0.004 0.000 0.297 225 T C -2.054 172.530 174.700 -0.193 0.000 1.221 225 T CA -0.617 61.374 62.100 -0.182 0.000 1.006 225 T CB 1.664 70.319 68.868 -0.355 0.000 1.328 225 T HN 0.647 nan 8.240 nan 0.000 0.509 226 I N 3.460 123.990 120.570 -0.067 0.000 2.447 226 I HA 0.551 4.718 4.170 -0.004 0.000 0.287 226 I C -0.279 175.908 176.117 0.116 0.000 1.023 226 I CA -0.776 60.486 61.300 -0.064 0.000 1.083 226 I CB 1.690 39.562 38.000 -0.213 0.000 1.245 226 I HN 0.490 nan 8.210 nan 0.000 0.434 227 N N 2.947 121.661 118.700 0.023 0.000 3.116 227 N HA 0.470 5.207 4.740 -0.004 0.000 0.244 227 N C -0.826 174.528 175.510 -0.259 0.000 1.485 227 N CA -0.338 52.741 53.050 0.049 0.000 0.884 227 N CB 2.559 41.034 38.487 -0.020 0.000 1.415 227 N HN 0.647 nan 8.380 nan 0.000 0.524 228 G N 0.244 108.577 108.800 -0.778 0.000 2.547 228 G HA2 0.400 4.358 3.960 -0.004 0.000 0.291 228 G HA3 0.400 4.358 3.960 -0.004 0.000 0.291 228 G C -1.852 172.065 174.900 -1.638 0.000 1.211 228 G CA -0.979 43.166 45.100 -1.592 0.000 0.950 228 G HN 0.354 nan 8.290 nan 0.000 0.504 229 P HA -0.088 nan 4.420 nan 0.000 0.219 229 P C 1.273 177.776 177.300 -1.330 0.000 1.146 229 P CA 1.356 63.145 63.100 -2.185 0.000 0.808 229 P CB 0.027 30.790 31.700 -1.561 0.000 0.779 230 W N -0.308 120.708 121.300 -0.473 0.000 2.392 230 W HA 0.077 4.735 4.660 -0.003 0.000 0.279 230 W C 1.821 178.285 176.519 -0.091 0.000 1.225 230 W CA 0.908 58.122 57.345 -0.219 0.000 1.233 230 W CB -1.852 27.535 29.460 -0.122 0.000 1.122 230 W HN -0.148 nan 8.180 nan 0.000 0.561 231 A N -0.068 122.576 122.820 -0.293 0.000 2.169 231 A HA 0.053 4.371 4.320 -0.004 0.000 0.212 231 A C 1.480 179.126 177.584 0.104 0.000 1.153 231 A CA 0.672 52.733 52.037 0.042 0.000 0.756 231 A CB -1.153 17.855 19.000 0.013 0.000 0.813 231 A HN 0.389 nan 8.150 nan 0.000 0.471 232 W N 0.225 121.476 121.300 -0.081 0.000 2.374 232 W HA -0.102 4.556 4.660 -0.003 0.000 0.288 232 W C 2.660 179.165 176.519 -0.023 0.000 1.218 232 W CA 0.521 57.825 57.345 -0.069 0.000 1.245 232 W CB -1.451 28.037 29.460 0.045 0.000 1.126 232 W HN 0.423 nan 8.180 nan 0.000 0.545 233 S N 0.894 116.733 115.700 0.232 0.000 2.359 233 S HA -0.221 4.247 4.470 -0.004 0.000 0.223 233 S C 1.806 176.470 174.600 0.108 0.000 1.039 233 S CA 1.955 60.249 58.200 0.157 0.000 1.042 233 S CB -0.390 62.876 63.200 0.110 0.000 0.915 233 S HN 0.164 nan 8.310 nan 0.000 0.439 234 N N 1.389 120.148 118.700 0.097 0.000 2.223 234 N HA 0.025 4.763 4.740 -0.004 0.000 0.185 234 N C 1.735 177.267 175.510 0.037 0.000 1.016 234 N CA 1.334 54.428 53.050 0.074 0.000 0.863 234 N CB -0.541 38.005 38.487 0.100 0.000 0.983 234 N HN 0.527 nan 8.380 nan 0.000 0.429 235 I N 0.886 121.446 120.570 -0.015 0.000 2.394 235 I HA -0.198 3.970 4.170 -0.004 0.000 0.251 235 I C 1.451 177.522 176.117 -0.078 0.000 1.136 235 I CA 0.931 62.150 61.300 -0.135 0.000 1.425 235 I CB -0.226 37.475 38.000 -0.498 0.000 1.079 235 I HN -0.016 nan 8.210 nan 0.000 0.425 236 D N 0.437 120.851 120.400 0.024 0.000 2.117 236 D HA -0.200 4.438 4.640 -0.004 0.000 0.197 236 D C 2.231 178.579 176.300 0.079 0.000 0.987 236 D CA 2.041 56.118 54.000 0.129 0.000 0.829 236 D CB -0.328 40.567 40.800 0.157 0.000 0.961 236 D HN 0.258 nan 8.370 nan 0.000 0.460 237 T N -0.112 114.476 114.554 0.057 0.000 2.995 237 T HA -0.097 4.251 4.350 -0.004 0.000 0.269 237 T C 1.860 176.576 174.700 0.028 0.000 1.091 237 T CA 1.659 63.785 62.100 0.042 0.000 1.128 237 T CB -0.150 68.742 68.868 0.040 0.000 0.891 237 T HN 0.108 nan 8.240 nan 0.000 0.492 238 S N 0.162 115.873 115.700 0.019 0.000 2.561 238 S HA 0.230 4.698 4.470 -0.004 0.000 0.225 238 S C 1.417 176.015 174.600 -0.003 0.000 0.977 238 S CA 1.304 59.505 58.200 0.002 0.000 0.926 238 S CB -0.752 62.439 63.200 -0.015 0.000 0.769 238 S HN 1.074 nan 8.310 nan 0.000 0.533 239 K N -0.555 119.856 120.400 0.018 0.000 3.129 239 K HA -0.102 4.216 4.320 -0.004 0.000 0.273 239 K C 0.059 176.665 176.600 0.009 0.000 1.123 239 K CA 1.023 57.322 56.287 0.021 0.000 0.800 239 K CB -2.915 29.589 32.500 0.006 0.000 1.238 239 K HN 0.561 nan 8.250 nan 0.000 0.492 240 V N 1.015 120.937 119.914 0.014 0.000 2.546 240 V HA 0.365 4.482 4.120 -0.004 0.000 0.284 240 V C 0.753 176.905 176.094 0.097 0.000 1.050 240 V CA -0.415 61.875 62.300 -0.017 0.000 0.981 240 V CB 1.662 33.409 31.823 -0.127 0.000 0.990 240 V HN 0.655 nan 8.190 nan 0.000 0.474 241 N N 4.658 123.368 118.700 0.016 0.000 2.605 241 N HA 0.163 4.901 4.740 -0.004 0.000 0.258 241 N C -0.747 174.747 175.510 -0.028 0.000 1.156 241 N CA -0.288 52.753 53.050 -0.015 0.000 1.008 241 N CB -0.229 38.219 38.487 -0.065 0.000 1.354 241 N HN 0.583 nan 8.380 nan 0.000 0.509 242 Y N 0.226 120.428 120.300 -0.162 0.000 2.568 242 Y HA 0.908 5.456 4.550 -0.004 0.000 0.327 242 Y C 0.454 176.139 175.900 -0.359 0.000 1.163 242 Y CA -1.632 56.343 58.100 -0.209 0.000 1.219 242 Y CB 0.627 39.099 38.460 0.019 0.000 1.308 242 Y HN 0.184 nan 8.280 nan 0.000 0.503 243 G N -0.068 108.398 108.800 -0.556 0.000 2.605 243 G HA2 0.604 4.561 3.960 -0.004 0.000 0.296 243 G HA3 0.604 4.561 3.960 -0.004 0.000 0.296 243 G C -2.184 172.605 174.900 -0.185 0.000 1.304 243 G CA -1.162 43.607 45.100 -0.552 0.000 0.941 243 G HN 0.694 nan 8.290 nan 0.000 0.475 244 V N 0.286 120.122 119.914 -0.131 0.000 2.483 244 V HA 0.751 4.869 4.120 -0.004 0.000 0.297 244 V C 0.150 176.254 176.094 0.016 0.000 1.027 244 V CA -0.453 61.819 62.300 -0.048 0.000 0.855 244 V CB 1.140 32.825 31.823 -0.231 0.000 0.995 244 V HN 0.971 nan 8.190 nan 0.000 0.424 245 T N 2.781 117.367 114.554 0.053 0.000 2.669 245 T HA 0.616 4.964 4.350 -0.004 0.000 0.283 245 T C -0.561 174.112 174.700 -0.046 0.000 1.019 245 T CA -0.335 61.764 62.100 -0.002 0.000 1.039 245 T CB 1.894 70.748 68.868 -0.023 0.000 1.374 245 T HN 0.335 nan 8.240 nan 0.000 0.523 246 V N 2.642 122.512 119.914 -0.072 0.000 2.872 246 V HA 0.239 4.357 4.120 -0.004 0.000 0.307 246 V C 0.746 176.765 176.094 -0.125 0.000 1.072 246 V CA -0.143 62.109 62.300 -0.081 0.000 1.148 246 V CB 0.100 31.876 31.823 -0.079 0.000 0.954 246 V HN 0.628 nan 8.190 nan 0.000 0.490 247 L N 5.199 126.353 121.223 -0.115 0.000 2.452 247 L HA 0.279 4.617 4.340 -0.004 0.000 0.267 247 L C -2.052 174.692 176.870 -0.211 0.000 1.188 247 L CA -1.415 53.322 54.840 -0.173 0.000 0.821 247 L CB 0.511 42.515 42.059 -0.091 0.000 1.102 247 L HN 0.477 nan 8.230 nan 0.000 0.470 248 P HA 0.064 nan 4.420 nan 0.000 0.271 248 P C -0.667 176.574 177.300 -0.099 0.000 1.218 248 P CA -0.366 62.478 63.100 -0.426 0.000 0.780 248 P CB 0.531 31.637 31.700 -0.990 0.000 0.901 249 T N -0.635 113.923 114.554 0.006 0.000 2.899 249 T HA 0.556 4.903 4.350 -0.004 0.000 0.284 249 T C -0.741 174.149 174.700 0.316 0.000 1.004 249 T CA -0.383 61.793 62.100 0.126 0.000 1.043 249 T CB 0.312 69.193 68.868 0.022 0.000 1.013 249 T HN 0.186 nan 8.240 nan 0.000 0.518 250 F N 1.253 121.233 119.950 0.050 0.000 2.547 250 F HA 0.500 5.024 4.527 -0.004 0.000 0.316 250 F C 0.472 176.194 175.800 -0.130 0.000 1.121 250 F CA -1.568 56.372 58.000 -0.099 0.000 0.911 250 F CB 1.438 40.280 39.000 -0.263 0.000 1.179 250 F HN 0.895 nan 8.300 nan 0.000 0.443 251 K N 4.276 124.193 120.400 -0.805 0.000 2.975 251 K HA -0.209 4.109 4.320 -0.004 0.000 0.257 251 K C 0.943 177.358 176.600 -0.308 0.000 1.005 251 K CA 0.952 56.851 56.287 -0.646 0.000 0.738 251 K CB -1.638 30.341 32.500 -0.868 0.000 1.236 251 K HN 1.425 nan 8.250 nan 0.000 0.483 252 G N -0.903 107.782 108.800 -0.192 0.000 2.205 252 G HA2 -0.315 3.643 3.960 -0.004 0.000 0.261 252 G HA3 -0.315 3.643 3.960 -0.004 0.000 0.261 252 G C -0.103 174.750 174.900 -0.078 0.000 0.980 252 G CA 0.500 45.532 45.100 -0.113 0.000 0.632 252 G HN 0.284 nan 8.290 nan 0.000 0.533 253 Q N 0.733 120.488 119.800 -0.076 0.000 2.230 253 Q HA 0.477 4.815 4.340 -0.004 0.000 0.253 253 Q C -2.542 173.464 176.000 0.011 0.000 0.919 253 Q CA -2.009 53.773 55.803 -0.035 0.000 0.908 253 Q CB 1.595 30.308 28.738 -0.041 0.000 1.245 253 Q HN 0.204 nan 8.270 nan 0.000 0.437 254 P HA 0.034 nan 4.420 nan 0.000 0.269 254 P C -0.396 176.927 177.300 0.038 0.000 1.209 254 P CA 0.136 63.245 63.100 0.015 0.000 0.776 254 P CB 0.587 32.283 31.700 -0.006 0.000 0.876 255 S N 1.914 117.657 115.700 0.073 0.000 2.562 255 S HA 0.096 4.564 4.470 -0.004 0.000 0.281 255 S C 0.268 174.872 174.600 0.006 0.000 1.333 255 S CA -0.024 58.228 58.200 0.086 0.000 1.052 255 S CB -0.152 63.152 63.200 0.173 0.000 0.884 255 S HN 0.255 nan 8.310 nan 0.000 0.506 256 K N 3.875 124.242 120.400 -0.055 0.000 2.423 256 K HA 0.276 4.593 4.320 -0.004 0.000 0.234 256 K C -2.528 174.051 176.600 -0.034 0.000 1.051 256 K CA -1.740 54.510 56.287 -0.062 0.000 1.021 256 K CB 1.023 33.456 32.500 -0.112 0.000 1.474 256 K HN 0.404 nan 8.250 nan 0.000 0.474 257 P HA 0.015 nan 4.420 nan 0.000 0.271 257 P C -0.639 176.799 177.300 0.230 0.000 1.216 257 P CA -0.291 62.862 63.100 0.088 0.000 0.776 257 P CB 0.574 32.281 31.700 0.012 0.000 0.881 258 F N 2.160 122.301 119.950 0.319 0.000 2.445 258 F HA 0.087 4.612 4.527 -0.003 0.000 0.359 258 F C 0.523 176.517 175.800 0.323 0.000 1.101 258 F CA -0.553 57.666 58.000 0.366 0.000 1.177 258 F CB 0.437 39.721 39.000 0.472 0.000 1.110 258 F HN 0.001 nan 8.300 nan 0.000 0.522 259 V N 4.760 124.992 119.914 0.530 0.000 2.470 259 V HA 0.389 4.507 4.120 -0.004 0.000 0.276 259 V C 0.692 177.015 176.094 0.381 0.000 1.040 259 V CA -0.453 62.083 62.300 0.393 0.000 1.008 259 V CB 0.562 32.573 31.823 0.314 0.000 0.990 259 V HN 0.853 nan 8.190 nan 0.000 0.477 260 G N 3.746 112.731 108.800 0.307 0.000 2.372 260 G HA2 0.542 4.500 3.960 -0.004 0.000 0.323 260 G HA3 0.542 4.500 3.960 -0.004 0.000 0.323 260 G C -0.827 174.180 174.900 0.178 0.000 1.152 260 G CA -0.421 44.771 45.100 0.153 0.000 0.906 260 G HN 0.547 nan 8.290 nan 0.000 0.460 261 V N 4.174 124.285 119.914 0.329 0.000 2.304 261 V HA 0.152 4.270 4.120 -0.004 0.000 0.269 261 V C 0.282 176.368 176.094 -0.013 0.000 1.036 261 V CA -0.775 61.612 62.300 0.145 0.000 0.840 261 V CB 0.885 32.722 31.823 0.023 0.000 1.036 261 V HN 0.685 nan 8.190 nan 0.000 0.466 262 L N 6.059 127.243 121.223 -0.064 0.000 2.534 262 L HA 0.279 4.616 4.340 -0.004 0.000 0.271 262 L C 0.376 177.169 176.870 -0.128 0.000 1.178 262 L CA 1.267 56.039 54.840 -0.112 0.000 0.907 262 L CB 0.326 42.368 42.059 -0.027 0.000 1.164 262 L HN 0.715 nan 8.230 nan 0.000 0.482 263 S N 3.432 118.982 115.700 -0.251 0.000 2.570 263 S HA 0.873 5.340 4.470 -0.004 0.000 0.286 263 S C -0.714 173.734 174.600 -0.253 0.000 1.099 263 S CA -0.412 57.626 58.200 -0.270 0.000 0.913 263 S CB 1.832 64.802 63.200 -0.384 0.000 1.085 263 S HN 0.888 nan 8.310 nan 0.000 0.480 264 A N 1.403 124.066 122.820 -0.262 0.000 2.256 264 A HA 0.746 5.064 4.320 -0.004 0.000 0.317 264 A C 0.327 177.958 177.584 0.077 0.000 1.318 264 A CA -0.554 51.204 52.037 -0.465 0.000 0.894 264 A CB 0.057 18.550 19.000 -0.844 0.000 1.165 264 A HN 0.900 nan 8.150 nan 0.000 0.525 265 G N 1.324 110.218 108.800 0.156 0.000 2.410 265 G HA2 0.573 4.531 3.960 -0.004 0.000 0.330 265 G HA3 0.573 4.531 3.960 -0.004 0.000 0.330 265 G C -0.502 174.342 174.900 -0.093 0.000 1.142 265 G CA -0.623 44.492 45.100 0.024 0.000 0.902 265 G HN 0.678 nan 8.290 nan 0.000 0.491 266 I N 1.813 122.362 120.570 -0.035 0.000 2.336 266 I HA 0.110 4.278 4.170 -0.004 0.000 0.292 266 I C 0.181 176.271 176.117 -0.044 0.000 0.991 266 I CA -0.942 60.343 61.300 -0.024 0.000 1.227 266 I CB 1.440 39.467 38.000 0.045 0.000 1.366 266 I HN 0.362 nan 8.210 nan 0.000 0.466 267 N N 4.757 123.432 118.700 -0.041 0.000 2.359 267 N HA -0.034 4.704 4.740 -0.004 0.000 0.261 267 N C 0.958 176.463 175.510 -0.008 0.000 1.267 267 N CA 0.377 53.441 53.050 0.024 0.000 0.864 267 N CB 1.369 39.857 38.487 0.001 0.000 1.063 267 N HN 0.808 nan 8.380 nan 0.000 0.474 268 A N 4.012 126.829 122.820 -0.006 0.000 2.024 268 A HA -0.110 4.207 4.320 -0.004 0.000 0.220 268 A C 1.781 179.340 177.584 -0.041 0.000 1.164 268 A CA 1.925 53.949 52.037 -0.023 0.000 0.643 268 A CB -0.371 18.612 19.000 -0.028 0.000 0.806 268 A HN 0.762 nan 8.150 nan 0.000 0.451 269 A N -0.995 121.786 122.820 -0.064 0.000 2.308 269 A HA 0.408 4.726 4.320 -0.004 0.000 0.217 269 A C 1.232 178.779 177.584 -0.062 0.000 1.216 269 A CA 0.623 52.617 52.037 -0.071 0.000 0.864 269 A CB -0.398 18.541 19.000 -0.102 0.000 0.902 269 A HN 0.399 nan 8.150 nan 0.000 0.499 270 S N 1.387 117.055 115.700 -0.054 0.000 2.549 270 S HA 0.267 4.735 4.470 -0.004 0.000 0.286 270 S C -1.577 173.003 174.600 -0.033 0.000 1.314 270 S CA -0.727 57.443 58.200 -0.049 0.000 1.062 270 S CB 0.708 63.882 63.200 -0.043 0.000 0.865 270 S HN 0.331 nan 8.310 nan 0.000 0.498 271 P HA 0.272 nan 4.420 nan 0.000 0.263 271 P C -0.591 176.701 177.300 -0.013 0.000 1.448 271 P CA -0.113 62.974 63.100 -0.021 0.000 0.983 271 P CB 0.060 31.745 31.700 -0.025 0.000 1.481 272 N N 0.348 119.040 118.700 -0.013 0.000 2.433 272 N HA 0.126 4.864 4.740 -0.004 0.000 0.270 272 N C 1.009 176.523 175.510 0.007 0.000 1.354 272 N CA -0.244 52.805 53.050 -0.002 0.000 0.889 272 N CB 0.622 39.102 38.487 -0.012 0.000 1.285 272 N HN 0.139 nan 8.380 nan 0.000 0.503 273 K N 0.670 121.076 120.400 0.010 0.000 2.103 273 K HA -0.080 4.238 4.320 -0.004 0.000 0.207 273 K C 1.298 177.921 176.600 0.039 0.000 1.048 273 K CA 0.939 57.240 56.287 0.023 0.000 0.930 273 K CB 0.315 32.828 32.500 0.021 0.000 0.716 273 K HN 0.101 nan 8.250 nan 0.000 0.444 274 E N 0.952 121.175 120.200 0.039 0.000 2.152 274 E HA -0.079 4.269 4.350 -0.004 0.000 0.192 274 E C 2.070 178.710 176.600 0.066 0.000 0.983 274 E CA 0.728 57.157 56.400 0.049 0.000 0.818 274 E CB 0.009 29.735 29.700 0.045 0.000 0.758 274 E HN 0.301 nan 8.360 nan 0.000 0.467 275 L N 0.080 121.347 121.223 0.073 0.000 2.056 275 L HA -0.107 4.231 4.340 -0.004 0.000 0.207 275 L C 2.548 179.445 176.870 0.045 0.000 1.078 275 L CA 1.073 55.987 54.840 0.123 0.000 0.749 275 L CB -0.531 41.606 42.059 0.131 0.000 0.901 275 L HN 0.037 nan 8.230 nan 0.000 0.433 276 A N 0.441 123.265 122.820 0.007 0.000 1.933 276 A HA -0.260 4.058 4.320 -0.004 0.000 0.218 276 A C 2.386 179.967 177.584 -0.006 0.000 1.175 276 A CA 2.031 54.062 52.037 -0.009 0.000 0.628 276 A CB -0.450 18.556 19.000 0.012 0.000 0.814 276 A HN 0.371 nan 8.150 nan 0.000 0.444 277 K N -0.092 120.315 120.400 0.012 0.000 2.026 277 K HA -0.222 4.096 4.320 -0.004 0.000 0.208 277 K C 2.059 178.580 176.600 -0.132 0.000 1.048 277 K CA 1.834 58.103 56.287 -0.030 0.000 0.929 277 K CB -0.238 32.295 32.500 0.056 0.000 0.713 277 K HN 0.589 nan 8.250 nan 0.000 0.439 278 E N -0.488 119.702 120.200 -0.018 0.000 2.072 278 E HA -0.198 4.149 4.350 -0.004 0.000 0.191 278 E C 1.886 178.497 176.600 0.018 0.000 0.985 278 E CA 1.028 57.460 56.400 0.053 0.000 0.801 278 E CB -0.196 29.624 29.700 0.199 0.000 0.750 278 E HN 0.414 nan 8.360 nan 0.000 0.452 279 F N 1.230 120.959 119.950 -0.369 0.000 2.102 279 F HA -0.149 4.376 4.527 -0.004 0.000 0.298 279 F C 1.810 177.443 175.800 -0.279 0.000 1.105 279 F CA 1.344 58.914 58.000 -0.717 0.000 1.239 279 F CB -0.153 38.175 39.000 -1.121 0.000 0.991 279 F HN -0.011 nan 8.300 nan 0.000 0.474 280 L N -0.095 120.924 121.223 -0.340 0.000 2.023 280 L HA -0.148 4.189 4.340 -0.004 0.000 0.205 280 L C 2.467 179.049 176.870 -0.480 0.000 1.073 280 L CA 1.652 56.221 54.840 -0.451 0.000 0.745 280 L CB -0.817 40.915 42.059 -0.546 0.000 0.900 280 L HN 0.135 nan 8.230 nan 0.000 0.435 281 E N 0.104 119.958 120.200 -0.577 0.000 2.047 281 E HA -0.154 4.194 4.350 -0.004 0.000 0.191 281 E C 1.595 178.112 176.600 -0.138 0.000 0.987 281 E CA 1.100 57.149 56.400 -0.585 0.000 0.799 281 E CB 0.038 29.247 29.700 -0.818 0.000 0.752 281 E HN 0.469 nan 8.360 nan 0.000 0.449 282 N N -1.012 117.664 118.700 -0.041 0.000 2.325 282 N HA 0.004 4.741 4.740 -0.004 0.000 0.182 282 N C 0.795 176.264 175.510 -0.069 0.000 1.088 282 N CA 0.602 53.680 53.050 0.046 0.000 0.879 282 N CB 0.355 38.937 38.487 0.159 0.000 0.983 282 N HN 0.183 nan 8.380 nan 0.000 0.471 283 Y N 0.066 120.233 120.300 -0.221 0.000 2.569 283 Y HA 0.205 4.754 4.550 -0.003 0.000 0.278 283 Y C 1.893 177.582 175.900 -0.351 0.000 1.130 283 Y CA -0.205 57.731 58.100 -0.272 0.000 1.280 283 Y CB -0.595 37.652 38.460 -0.354 0.000 1.379 283 Y HN -0.144 nan 8.280 nan 0.000 0.508 284 L N 0.361 121.346 121.223 -0.397 0.000 1.988 284 L HA -0.010 4.328 4.340 -0.004 0.000 0.207 284 L C 0.863 177.656 176.870 -0.129 0.000 1.071 284 L CA 1.789 56.459 54.840 -0.284 0.000 0.744 284 L CB -0.845 41.038 42.059 -0.293 0.000 0.893 284 L HN 0.130 nan 8.230 nan 0.000 0.433 285 L N 1.427 122.607 121.223 -0.071 0.000 2.511 285 L HA 0.151 4.489 4.340 -0.004 0.000 0.239 285 L C -0.189 176.684 176.870 0.006 0.000 1.400 285 L CA -0.053 54.801 54.840 0.023 0.000 1.226 285 L CB -1.453 40.728 42.059 0.205 0.000 1.475 285 L HN 0.426 nan 8.230 nan 0.000 0.428 286 T N -6.297 108.209 114.554 -0.079 0.000 2.883 286 T HA 0.267 4.615 4.350 -0.004 0.000 0.296 286 T C 0.573 175.166 174.700 -0.178 0.000 1.117 286 T CA -0.913 61.128 62.100 -0.099 0.000 1.006 286 T CB 1.981 70.780 68.868 -0.116 0.000 1.191 286 T HN -0.022 nan 8.240 nan 0.000 0.508 287 D N 0.715 121.018 120.400 -0.162 0.000 2.149 287 D HA -0.100 4.538 4.640 -0.004 0.000 0.198 287 D C 1.625 177.711 176.300 -0.357 0.000 0.990 287 D CA 1.514 55.350 54.000 -0.272 0.000 0.839 287 D CB 0.064 40.827 40.800 -0.062 0.000 0.948 287 D HN 0.690 nan 8.370 nan 0.000 0.460 288 E N 0.300 120.379 120.200 -0.202 0.000 2.107 288 E HA -0.017 4.331 4.350 -0.004 0.000 0.191 288 E C 2.193 178.693 176.600 -0.168 0.000 0.982 288 E CA 1.019 57.325 56.400 -0.156 0.000 0.809 288 E CB -0.727 28.911 29.700 -0.104 0.000 0.756 288 E HN 0.298 nan 8.360 nan 0.000 0.459 289 G N 1.036 109.730 108.800 -0.176 0.000 2.414 289 G HA2 -0.213 3.745 3.960 -0.004 0.000 0.215 289 G HA3 -0.213 3.745 3.960 -0.004 0.000 0.215 289 G C 1.532 176.339 174.900 -0.156 0.000 1.188 289 G CA 0.711 45.726 45.100 -0.141 0.000 0.783 289 G HN 0.153 nan 8.290 nan 0.000 0.537 290 L N 0.277 121.350 121.223 -0.250 0.000 2.046 290 L HA -0.058 4.280 4.340 -0.004 0.000 0.208 290 L C 2.741 179.462 176.870 -0.248 0.000 1.077 290 L CA 1.581 56.277 54.840 -0.239 0.000 0.747 290 L CB -0.528 41.337 42.059 -0.322 0.000 0.896 290 L HN 0.369 nan 8.230 nan 0.000 0.432 291 E N 0.652 120.579 120.200 -0.454 0.000 2.110 291 E HA -0.239 4.109 4.350 -0.004 0.000 0.193 291 E C 2.221 178.803 176.600 -0.030 0.000 0.988 291 E CA 1.161 57.455 56.400 -0.176 0.000 0.804 291 E CB 0.050 29.648 29.700 -0.170 0.000 0.745 291 E HN 0.458 nan 8.360 nan 0.000 0.458 292 A N 0.353 123.141 122.820 -0.054 0.000 1.902 292 A HA -0.137 4.181 4.320 -0.004 0.000 0.217 292 A C 2.364 179.952 177.584 0.007 0.000 1.181 292 A CA 1.476 53.508 52.037 -0.007 0.000 0.623 292 A CB -0.538 18.462 19.000 0.001 0.000 0.818 292 A HN 0.229 nan 8.150 nan 0.000 0.443 293 V N 0.330 120.245 119.914 0.002 0.000 2.379 293 V HA -0.214 3.904 4.120 -0.004 0.000 0.245 293 V C 2.357 178.470 176.094 0.031 0.000 1.044 293 V CA 2.139 64.444 62.300 0.009 0.000 1.036 293 V CB -1.095 30.735 31.823 0.013 0.000 0.664 293 V HN 0.704 nan 8.190 nan 0.000 0.453 294 N N 0.649 119.391 118.700 0.071 0.000 2.061 294 N HA -0.270 4.467 4.740 -0.004 0.000 0.193 294 N C 1.835 177.406 175.510 0.103 0.000 1.030 294 N CA 1.962 55.086 53.050 0.124 0.000 0.856 294 N CB -0.270 38.361 38.487 0.240 0.000 1.023 294 N HN 0.418 nan 8.380 nan 0.000 0.424 295 K N -0.196 120.257 120.400 0.088 0.000 2.152 295 K HA -0.199 4.119 4.320 -0.004 0.000 0.206 295 K C 1.375 178.002 176.600 0.046 0.000 1.048 295 K CA 1.689 58.020 56.287 0.073 0.000 0.933 295 K CB -0.156 32.379 32.500 0.058 0.000 0.721 295 K HN 0.273 nan 8.250 nan 0.000 0.447 296 D N -0.018 120.392 120.400 0.016 0.000 2.107 296 D HA -0.031 4.607 4.640 -0.004 0.000 0.204 296 D C -0.210 176.078 176.300 -0.021 0.000 0.978 296 D CA 1.212 55.195 54.000 -0.029 0.000 0.852 296 D CB 0.411 41.162 40.800 -0.081 0.000 1.008 296 D HN -0.131 nan 8.370 nan 0.000 0.458 297 K N 0.412 120.807 120.400 -0.009 0.000 2.541 297 K HA 0.400 4.717 4.320 -0.004 0.000 0.250 297 K C -2.680 173.949 176.600 0.049 0.000 0.950 297 K CA -2.221 54.080 56.287 0.023 0.000 0.805 297 K CB 2.038 34.536 32.500 -0.002 0.000 1.166 297 K HN -0.014 nan 8.250 nan 0.000 0.430 298 P HA 0.071 nan 4.420 nan 0.000 0.262 298 P C 0.656 177.942 177.300 -0.023 0.000 1.182 298 P CA 0.136 63.251 63.100 0.024 0.000 0.761 298 P CB 0.580 32.279 31.700 -0.002 0.000 0.795 299 L N 2.221 123.465 121.223 0.035 0.000 2.341 299 L HA 0.127 4.465 4.340 -0.004 0.000 0.214 299 L C 1.631 178.496 176.870 -0.008 0.000 1.115 299 L CA 1.125 56.001 54.840 0.060 0.000 0.820 299 L CB -0.840 41.290 42.059 0.119 0.000 0.944 299 L HN 0.735 nan 8.230 nan 0.000 0.452 300 G N -0.074 108.668 108.800 -0.097 0.000 2.496 300 G HA2 -0.243 3.715 3.960 -0.004 0.000 0.243 300 G HA3 -0.243 3.715 3.960 -0.004 0.000 0.243 300 G C 0.018 174.931 174.900 0.022 0.000 1.176 300 G CA -0.290 44.721 45.100 -0.149 0.000 0.940 300 G HN 0.487 nan 8.290 nan 0.000 0.573 301 A N -0.345 122.504 122.820 0.049 0.000 2.366 301 A HA 0.804 5.122 4.320 -0.004 0.000 0.249 301 A C 0.811 178.452 177.584 0.094 0.000 1.084 301 A CA 0.947 53.029 52.037 0.075 0.000 0.794 301 A CB 0.553 19.602 19.000 0.082 0.000 1.034 301 A HN 2.373 nan 8.150 nan 0.000 0.491 302 V N -2.985 117.001 119.914 0.119 0.000 3.158 302 V HA 0.835 4.953 4.120 -0.004 0.000 0.311 302 V C 0.675 176.863 176.094 0.155 0.000 1.181 302 V CA -0.100 62.283 62.300 0.139 0.000 1.054 302 V CB 1.196 33.143 31.823 0.208 0.000 1.085 302 V HN 1.423 nan 8.190 nan 0.000 0.446 303 A N 0.622 123.488 122.820 0.076 0.000 2.095 303 A HA 0.389 4.706 4.320 -0.004 0.000 0.212 303 A C 0.962 178.532 177.584 -0.024 0.000 1.162 303 A CA 0.489 52.534 52.037 0.013 0.000 0.753 303 A CB -0.304 18.572 19.000 -0.206 0.000 0.840 303 A HN 0.988 nan 8.150 nan 0.000 0.468 304 L N 1.259 122.478 121.223 -0.007 0.000 2.407 304 L HA 0.214 4.552 4.340 -0.004 0.000 0.282 304 L C 1.077 177.908 176.870 -0.065 0.000 1.110 304 L CA 0.082 54.872 54.840 -0.083 0.000 0.863 304 L CB 0.071 42.123 42.059 -0.012 0.000 1.207 304 L HN 0.272 nan 8.230 nan 0.000 0.454 305 K N 1.659 121.861 120.400 -0.330 0.000 2.032 305 K HA -0.276 4.041 4.320 -0.004 0.000 0.218 305 K C 2.006 178.573 176.600 -0.056 0.000 1.054 305 K CA 2.268 58.334 56.287 -0.370 0.000 0.941 305 K CB -0.329 31.875 32.500 -0.492 0.000 0.720 305 K HN 0.914 nan 8.250 nan 0.000 0.449 306 S N 0.580 116.258 115.700 -0.038 0.000 2.359 306 S HA -0.263 4.205 4.470 -0.004 0.000 0.223 306 S C 2.108 176.785 174.600 0.128 0.000 1.039 306 S CA 1.543 59.765 58.200 0.037 0.000 1.042 306 S CB -0.884 62.332 63.200 0.027 0.000 0.915 306 S HN 0.361 nan 8.310 nan 0.000 0.439 307 Y N 2.663 122.963 120.300 -0.001 0.000 2.314 307 Y HA 0.048 4.596 4.550 -0.003 0.000 0.293 307 Y C 2.541 178.478 175.900 0.063 0.000 1.129 307 Y CA 1.396 59.512 58.100 0.027 0.000 1.201 307 Y CB -0.650 37.823 38.460 0.021 0.000 0.999 307 Y HN 0.414 nan 8.280 nan 0.000 0.541 308 E N 0.737 121.008 120.200 0.119 0.000 2.077 308 E HA -0.211 4.137 4.350 -0.004 0.000 0.193 308 E C 1.722 178.347 176.600 0.043 0.000 0.989 308 E CA 2.105 58.562 56.400 0.095 0.000 0.800 308 E CB -0.288 29.605 29.700 0.321 0.000 0.746 308 E HN 0.620 nan 8.360 nan 0.000 0.452 309 E N -0.390 119.855 120.200 0.075 0.000 2.347 309 E HA -0.146 4.202 4.350 -0.004 0.000 0.196 309 E C 1.694 178.294 176.600 -0.001 0.000 1.008 309 E CA 0.891 57.322 56.400 0.052 0.000 0.852 309 E CB 0.017 29.760 29.700 0.072 0.000 0.783 309 E HN 0.228 nan 8.360 nan 0.000 0.505 310 E N 1.295 121.470 120.200 -0.042 0.000 2.051 310 E HA -0.071 4.277 4.350 -0.004 0.000 0.189 310 E C 1.887 178.414 176.600 -0.122 0.000 0.979 310 E CA 0.737 57.098 56.400 -0.066 0.000 0.803 310 E CB -0.151 29.516 29.700 -0.054 0.000 0.761 310 E HN 0.176 nan 8.360 nan 0.000 0.451 311 L N 0.210 121.293 121.223 -0.232 0.000 2.191 311 L HA -0.081 4.257 4.340 -0.004 0.000 0.212 311 L C 2.387 179.212 176.870 -0.074 0.000 1.103 311 L CA 0.899 55.621 54.840 -0.197 0.000 0.769 311 L CB -0.564 41.328 42.059 -0.279 0.000 0.908 311 L HN 0.170 nan 8.230 nan 0.000 0.438 312 A N 0.279 123.071 122.820 -0.047 0.000 2.084 312 A HA -0.231 4.087 4.320 -0.004 0.000 0.221 312 A C 2.232 179.804 177.584 -0.019 0.000 1.161 312 A CA 1.586 53.613 52.037 -0.016 0.000 0.653 312 A CB -0.378 18.622 19.000 0.001 0.000 0.802 312 A HN 0.399 nan 8.150 nan 0.000 0.457 313 K N -0.210 120.174 120.400 -0.028 0.000 2.439 313 K HA -0.051 4.266 4.320 -0.004 0.000 0.197 313 K C 0.085 176.665 176.600 -0.035 0.000 1.041 313 K CA 0.506 56.777 56.287 -0.027 0.000 0.970 313 K CB 0.032 32.518 32.500 -0.024 0.000 0.773 313 K HN 0.405 nan 8.250 nan 0.000 0.479 314 D N 1.228 121.607 120.400 -0.035 0.000 2.295 314 D HA 0.040 4.678 4.640 -0.004 0.000 0.248 314 D C -1.566 174.699 176.300 -0.059 0.000 1.154 314 D CA -2.426 51.546 54.000 -0.047 0.000 0.857 314 D CB 1.485 42.272 40.800 -0.022 0.000 1.117 314 D HN -0.102 nan 8.370 nan 0.000 0.468 315 P HA -0.156 nan 4.420 nan 0.000 0.219 315 P C 1.024 178.254 177.300 -0.116 0.000 1.146 315 P CA 0.905 63.947 63.100 -0.097 0.000 0.808 315 P CB 0.466 32.095 31.700 -0.118 0.000 0.779 316 R N -0.796 119.586 120.500 -0.196 0.000 2.115 316 R HA -0.008 4.329 4.340 -0.004 0.000 0.230 316 R C 2.462 178.778 176.300 0.027 0.000 1.111 316 R CA 0.859 56.788 56.100 -0.285 0.000 0.976 316 R CB -0.547 29.243 30.300 -0.850 0.000 0.870 316 R HN 0.190 nan 8.270 nan 0.000 0.445 317 I N 0.886 121.511 120.570 0.091 0.000 2.252 317 I HA -0.189 3.978 4.170 -0.004 0.000 0.245 317 I C 2.515 178.683 176.117 0.085 0.000 1.102 317 I CA 1.280 62.676 61.300 0.160 0.000 1.385 317 I CB -1.327 36.728 38.000 0.091 0.000 1.064 317 I HN 0.137 nan 8.210 nan 0.000 0.414 318 A N 1.107 123.944 122.820 0.028 0.000 1.883 318 A HA -0.157 4.161 4.320 -0.004 0.000 0.217 318 A C 2.599 180.190 177.584 0.013 0.000 1.186 318 A CA 2.194 54.235 52.037 0.007 0.000 0.624 318 A CB -0.853 18.137 19.000 -0.016 0.000 0.822 318 A HN 0.415 nan 8.150 nan 0.000 0.444 319 A N -1.102 121.725 122.820 0.012 0.000 1.908 319 A HA -0.108 4.209 4.320 -0.004 0.000 0.218 319 A C 2.310 179.924 177.584 0.049 0.000 1.181 319 A CA 2.379 54.425 52.037 0.015 0.000 0.627 319 A CB -1.325 17.674 19.000 -0.001 0.000 0.818 319 A HN 0.444 nan 8.150 nan 0.000 0.445 320 T N -0.077 114.542 114.554 0.108 0.000 2.746 320 T HA -0.131 4.217 4.350 -0.004 0.000 0.267 320 T C 1.897 176.636 174.700 0.066 0.000 1.039 320 T CA 1.649 63.820 62.100 0.119 0.000 1.142 320 T CB -0.239 68.739 68.868 0.182 0.000 0.866 320 T HN 0.267 nan 8.240 nan 0.000 0.444 321 M N 0.991 120.620 119.600 0.049 0.000 2.296 321 M HA 0.046 4.524 4.480 -0.004 0.000 0.265 321 M C 2.172 178.469 176.300 -0.005 0.000 1.064 321 M CA 0.958 56.267 55.300 0.015 0.000 1.109 321 M CB -0.927 31.671 32.600 -0.005 0.000 1.396 321 M HN 0.180 nan 8.290 nan 0.000 0.430 322 E N 0.543 120.742 120.200 -0.002 0.000 2.031 322 E HA -0.152 4.196 4.350 -0.004 0.000 0.193 322 E C 1.726 178.319 176.600 -0.010 0.000 0.994 322 E CA 1.251 57.642 56.400 -0.015 0.000 0.800 322 E CB -0.549 29.140 29.700 -0.017 0.000 0.752 322 E HN 0.616 nan 8.360 nan 0.000 0.447 323 N N 0.612 119.313 118.700 0.002 0.000 2.166 323 N HA -0.126 4.611 4.740 -0.004 0.000 0.186 323 N C 1.784 177.307 175.510 0.022 0.000 1.019 323 N CA 1.143 54.196 53.050 0.006 0.000 0.856 323 N CB -0.072 38.419 38.487 0.006 0.000 0.993 323 N HN 0.117 nan 8.380 nan 0.000 0.426 324 A N 0.987 123.825 122.820 0.030 0.000 1.902 324 A HA -0.260 4.057 4.320 -0.004 0.000 0.217 324 A C 2.111 179.703 177.584 0.013 0.000 1.181 324 A CA 1.467 53.532 52.037 0.046 0.000 0.623 324 A CB -0.705 18.323 19.000 0.046 0.000 0.818 324 A HN 0.383 nan 8.150 nan 0.000 0.443 325 Q N -0.264 119.522 119.800 -0.023 0.000 2.124 325 Q HA -0.173 4.165 4.340 -0.004 0.000 0.202 325 Q C 1.810 177.797 176.000 -0.020 0.000 0.977 325 Q CA 1.792 57.567 55.803 -0.045 0.000 0.850 325 Q CB -0.114 28.589 28.738 -0.058 0.000 0.901 325 Q HN 0.670 nan 8.270 nan 0.000 0.429 326 K N -0.311 120.083 120.400 -0.009 0.000 2.296 326 K HA 0.041 4.358 4.320 -0.004 0.000 0.200 326 K C 1.120 177.725 176.600 0.008 0.000 1.048 326 K CA 0.599 56.883 56.287 -0.005 0.000 0.966 326 K CB 0.213 32.708 32.500 -0.009 0.000 0.754 326 K HN 0.259 nan 8.250 nan 0.000 0.466 327 G N 1.467 110.285 108.800 0.029 0.000 2.714 327 G HA2 0.231 4.188 3.960 -0.004 0.000 0.197 327 G HA3 0.231 4.188 3.960 -0.004 0.000 0.197 327 G C -0.725 174.228 174.900 0.089 0.000 1.449 327 G CA -0.376 44.755 45.100 0.053 0.000 1.065 327 G HN 0.229 nan 8.290 nan 0.000 0.575 328 E N -1.835 118.468 120.200 0.171 0.000 2.390 328 E HA 0.328 4.675 4.350 -0.004 0.000 0.280 328 E C -1.302 175.539 176.600 0.401 0.000 0.992 328 E CA -0.908 55.632 56.400 0.233 0.000 0.790 328 E CB 1.805 31.632 29.700 0.212 0.000 1.248 328 E HN 0.420 nan 8.360 nan 0.000 0.447 329 I N 3.120 123.891 120.570 0.334 0.000 2.683 329 I HA 0.006 4.174 4.170 -0.004 0.000 0.286 329 I C 0.595 176.948 176.117 0.394 0.000 1.175 329 I CA -0.255 61.269 61.300 0.373 0.000 1.429 329 I CB 0.374 38.544 38.000 0.283 0.000 1.371 329 I HN 0.560 nan 8.210 nan 0.000 0.569 330 M N 7.938 127.710 119.600 0.287 0.000 2.241 330 M HA 0.473 4.951 4.480 -0.004 0.000 0.335 330 M C -2.489 173.787 176.300 -0.040 0.000 1.122 330 M CA -1.574 53.611 55.300 -0.193 0.000 1.164 330 M CB -0.323 31.846 32.600 -0.718 0.000 1.459 330 M HN 0.242 nan 8.290 nan 0.000 0.461 331 P HA 0.093 nan 4.420 nan 0.000 0.270 331 P C -0.597 176.603 177.300 -0.167 0.000 1.223 331 P CA -0.051 62.876 63.100 -0.289 0.000 0.785 331 P CB 0.366 31.597 31.700 -0.782 0.000 0.923 332 N N 0.728 119.397 118.700 -0.050 0.000 2.235 332 N HA 0.076 4.814 4.740 -0.004 0.000 0.231 332 N C 0.236 175.689 175.510 -0.095 0.000 1.177 332 N CA -0.319 52.727 53.050 -0.007 0.000 0.874 332 N CB -0.808 37.782 38.487 0.172 0.000 1.097 332 N HN 0.333 nan 8.380 nan 0.000 0.518 333 I N -3.102 117.383 120.570 -0.143 0.000 2.938 333 I HA 0.340 4.507 4.170 -0.004 0.000 0.285 333 I C -1.549 174.458 176.117 -0.183 0.000 1.182 333 I CA -1.788 59.443 61.300 -0.115 0.000 1.388 333 I CB 0.513 38.400 38.000 -0.187 0.000 1.390 333 I HN -0.279 nan 8.210 nan 0.000 0.600 334 P HA -0.156 nan 4.420 nan 0.000 0.221 334 P C 0.919 178.148 177.300 -0.119 0.000 1.145 334 P CA 1.346 64.359 63.100 -0.146 0.000 0.795 334 P CB 0.031 31.677 31.700 -0.089 0.000 0.775 335 Q N -2.108 117.585 119.800 -0.179 0.000 2.472 335 Q HA 0.046 4.384 4.340 -0.004 0.000 0.208 335 Q C 1.804 177.863 176.000 0.098 0.000 0.958 335 Q CA 0.758 56.483 55.803 -0.131 0.000 0.932 335 Q CB -0.709 27.752 28.738 -0.462 0.000 1.007 335 Q HN 0.212 nan 8.270 nan 0.000 0.508 336 M N -0.158 119.465 119.600 0.038 0.000 2.159 336 M HA -0.135 4.343 4.480 -0.004 0.000 0.263 336 M C 1.997 178.400 176.300 0.172 0.000 1.063 336 M CA 1.750 57.093 55.300 0.072 0.000 1.110 336 M CB -1.144 31.426 32.600 -0.049 0.000 1.374 336 M HN 0.327 nan 8.290 nan 0.000 0.411 337 S N 0.412 116.221 115.700 0.181 0.000 2.382 337 S HA -0.054 4.414 4.470 -0.004 0.000 0.228 337 S C 2.094 176.845 174.600 0.251 0.000 1.027 337 S CA 1.182 59.531 58.200 0.248 0.000 0.991 337 S CB -0.703 62.562 63.200 0.109 0.000 0.823 337 S HN 0.452 nan 8.310 nan 0.000 0.469 338 A N 1.153 124.091 122.820 0.196 0.000 1.929 338 A HA 0.145 4.462 4.320 -0.004 0.000 0.216 338 A C 1.882 179.598 177.584 0.221 0.000 1.176 338 A CA 1.137 53.296 52.037 0.204 0.000 0.628 338 A CB -0.955 18.150 19.000 0.175 0.000 0.816 338 A HN 0.550 nan 8.150 nan 0.000 0.444 339 F N -0.544 119.422 119.950 0.026 0.000 2.046 339 F HA -0.197 4.328 4.527 -0.004 0.000 0.297 339 F C 2.027 177.711 175.800 -0.192 0.000 1.123 339 F CA 1.801 59.664 58.000 -0.228 0.000 1.199 339 F CB -0.692 37.966 39.000 -0.570 0.000 0.972 339 F HN 0.392 nan 8.300 nan 0.000 0.474 340 W N -1.076 120.175 121.300 -0.082 0.000 2.335 340 W HA -0.259 4.399 4.660 -0.004 0.000 0.311 340 W C 2.547 179.012 176.519 -0.090 0.000 1.213 340 W CA 1.501 58.754 57.345 -0.153 0.000 1.274 340 W CB -1.141 28.356 29.460 0.061 0.000 1.148 340 W HN 0.201 nan 8.180 nan 0.000 0.498 341 Y N 1.141 121.537 120.300 0.160 0.000 2.165 341 Y HA -0.281 4.267 4.550 -0.004 0.000 0.286 341 Y C 2.337 178.247 175.900 0.017 0.000 1.155 341 Y CA 2.186 60.340 58.100 0.091 0.000 1.164 341 Y CB -0.894 37.615 38.460 0.081 0.000 0.978 341 Y HN -0.074 nan 8.280 nan 0.000 0.513 342 A N -0.529 122.317 122.820 0.043 0.000 1.865 342 A HA -0.196 4.121 4.320 -0.004 0.000 0.217 342 A C 2.329 179.805 177.584 -0.179 0.000 1.191 342 A CA 2.379 54.374 52.037 -0.070 0.000 0.623 342 A CB -1.386 17.583 19.000 -0.052 0.000 0.826 342 A HN 0.332 nan 8.150 nan 0.000 0.444 343 V N 0.035 119.783 119.914 -0.277 0.000 2.343 343 V HA -0.253 3.865 4.120 -0.004 0.000 0.247 343 V C 2.626 178.679 176.094 -0.069 0.000 1.051 343 V CA 2.243 64.425 62.300 -0.197 0.000 1.036 343 V CB -0.897 30.739 31.823 -0.312 0.000 0.654 343 V HN 0.667 nan 8.190 nan 0.000 0.451 344 R N 0.125 120.591 120.500 -0.058 0.000 2.096 344 R HA -0.202 4.136 4.340 -0.004 0.000 0.240 344 R C 2.359 178.586 176.300 -0.122 0.000 1.139 344 R CA 2.348 58.424 56.100 -0.041 0.000 0.952 344 R CB -0.563 29.708 30.300 -0.048 0.000 0.854 344 R HN 0.561 nan 8.270 nan 0.000 0.436 345 T N 0.648 115.051 114.554 -0.251 0.000 2.708 345 T HA -0.119 4.228 4.350 -0.004 0.000 0.266 345 T C 1.846 176.477 174.700 -0.114 0.000 1.037 345 T CA 1.335 63.295 62.100 -0.233 0.000 1.146 345 T CB -0.391 68.280 68.868 -0.329 0.000 0.865 345 T HN 0.482 nan 8.240 nan 0.000 0.435 346 A N 1.337 124.103 122.820 -0.090 0.000 1.851 346 A HA -0.102 4.215 4.320 -0.004 0.000 0.216 346 A C 2.620 180.187 177.584 -0.028 0.000 1.195 346 A CA 1.840 53.850 52.037 -0.046 0.000 0.622 346 A CB -1.275 17.706 19.000 -0.032 0.000 0.831 346 A HN 0.325 nan 8.150 nan 0.000 0.444 347 V N 0.346 120.254 119.914 -0.011 0.000 2.252 347 V HA -0.337 3.781 4.120 -0.004 0.000 0.249 347 V C 2.464 178.549 176.094 -0.015 0.000 1.056 347 V CA 2.308 64.610 62.300 0.003 0.000 1.022 347 V CB -0.797 31.051 31.823 0.042 0.000 0.641 347 V HN 0.574 nan 8.190 nan 0.000 0.445 348 I N 0.239 120.794 120.570 -0.025 0.000 2.179 348 I HA -0.229 3.939 4.170 -0.004 0.000 0.242 348 I C 2.408 178.506 176.117 -0.031 0.000 1.088 348 I CA 1.628 62.910 61.300 -0.031 0.000 1.357 348 I CB -0.558 37.419 38.000 -0.038 0.000 1.051 348 I HN 0.371 nan 8.210 nan 0.000 0.409 349 N N 1.020 119.700 118.700 -0.033 0.000 2.223 349 N HA -0.118 4.620 4.740 -0.004 0.000 0.185 349 N C 1.791 177.288 175.510 -0.021 0.000 1.016 349 N CA 1.545 54.580 53.050 -0.026 0.000 0.863 349 N CB -0.262 38.210 38.487 -0.025 0.000 0.983 349 N HN 0.372 nan 8.380 nan 0.000 0.429 350 A N 0.750 123.557 122.820 -0.022 0.000 1.898 350 A HA 0.185 4.503 4.320 -0.004 0.000 0.214 350 A C 2.272 179.841 177.584 -0.025 0.000 1.183 350 A CA 1.455 53.480 52.037 -0.020 0.000 0.622 350 A CB -0.695 18.293 19.000 -0.019 0.000 0.824 350 A HN 0.264 nan 8.150 nan 0.000 0.444 351 A N 0.342 123.145 122.820 -0.028 0.000 2.070 351 A HA -0.018 4.300 4.320 -0.004 0.000 0.220 351 A C 2.205 179.770 177.584 -0.033 0.000 1.159 351 A CA 1.937 53.953 52.037 -0.035 0.000 0.656 351 A CB -0.676 18.300 19.000 -0.041 0.000 0.800 351 A HN 0.944 nan 8.150 nan 0.000 0.453 352 S N -1.959 113.724 115.700 -0.027 0.000 2.575 352 S HA 0.387 4.855 4.470 -0.004 0.000 0.215 352 S C 1.301 175.889 174.600 -0.020 0.000 0.966 352 S CA 0.829 59.015 58.200 -0.024 0.000 0.911 352 S CB -0.380 62.807 63.200 -0.021 0.000 0.780 352 S HN 1.818 nan 8.310 nan 0.000 0.514 353 G N 0.943 109.731 108.800 -0.020 0.000 2.225 353 G HA2 -0.327 3.631 3.960 -0.004 0.000 0.267 353 G HA3 -0.327 3.631 3.960 -0.004 0.000 0.267 353 G C 0.816 175.709 174.900 -0.012 0.000 1.024 353 G CA 0.686 45.776 45.100 -0.017 0.000 0.784 353 G HN 0.965 nan 8.290 nan 0.000 0.507 354 R N -1.201 119.292 120.500 -0.012 0.000 2.105 354 R HA 0.448 4.785 4.340 -0.004 0.000 0.214 354 R C 1.280 177.577 176.300 -0.006 0.000 1.091 354 R CA 1.873 57.968 56.100 -0.008 0.000 1.007 354 R CB -0.089 30.206 30.300 -0.009 0.000 0.912 354 R HN 0.643 nan 8.270 nan 0.000 0.450 355 Q N 0.306 120.101 119.800 -0.008 0.000 2.387 355 Q HA 0.389 4.727 4.340 -0.004 0.000 0.273 355 Q C -0.749 175.248 176.000 -0.006 0.000 1.089 355 Q CA -0.523 55.278 55.803 -0.005 0.000 0.824 355 Q CB 2.285 31.020 28.738 -0.005 0.000 1.367 355 Q HN 0.537 nan 8.270 nan 0.000 0.443 356 T N -2.265 112.288 114.554 -0.002 0.000 2.860 356 T HA 0.105 4.452 4.350 -0.004 0.000 0.299 356 T C 1.320 176.018 174.700 -0.003 0.000 1.045 356 T CA -0.663 61.436 62.100 -0.002 0.000 1.071 356 T CB 0.649 69.518 68.868 0.002 0.000 0.985 356 T HN 0.332 nan 8.240 nan 0.000 0.537 357 V N 1.408 121.319 119.914 -0.003 0.000 2.287 357 V HA -0.187 3.931 4.120 -0.004 0.000 0.248 357 V C 2.722 178.816 176.094 -0.001 0.000 1.053 357 V CA 2.361 64.658 62.300 -0.005 0.000 1.027 357 V CB -0.830 30.991 31.823 -0.005 0.000 0.646 357 V HN 1.101 nan 8.190 nan 0.000 0.447 358 D N 0.227 120.629 120.400 0.004 0.000 2.104 358 D HA -0.191 4.447 4.640 -0.004 0.000 0.194 358 D C 2.138 178.442 176.300 0.008 0.000 0.994 358 D CA 1.851 55.855 54.000 0.007 0.000 0.830 358 D CB 0.118 40.924 40.800 0.010 0.000 0.959 358 D HN 0.411 nan 8.370 nan 0.000 0.452 359 A N 0.851 123.675 122.820 0.007 0.000 1.969 359 A HA 0.046 4.364 4.320 -0.004 0.000 0.218 359 A C 2.417 180.005 177.584 0.007 0.000 1.169 359 A CA 2.086 54.128 52.037 0.009 0.000 0.635 359 A CB -0.663 18.341 19.000 0.008 0.000 0.810 359 A HN 0.357 nan 8.150 nan 0.000 0.445 360 A N -0.140 122.681 122.820 0.001 0.000 1.873 360 A HA -0.008 4.310 4.320 -0.004 0.000 0.215 360 A C 2.125 179.707 177.584 -0.002 0.000 1.186 360 A CA 1.427 53.462 52.037 -0.004 0.000 0.616 360 A CB -0.572 18.422 19.000 -0.009 0.000 0.823 360 A HN 0.459 nan 8.150 nan 0.000 0.442 361 L N -0.866 120.357 121.223 0.000 0.000 2.141 361 L HA -0.142 4.195 4.340 -0.004 0.000 0.209 361 L C 3.027 179.902 176.870 0.009 0.000 1.094 361 L CA 0.836 55.678 54.840 0.003 0.000 0.763 361 L CB -0.507 41.553 42.059 0.002 0.000 0.908 361 L HN 0.452 nan 8.230 nan 0.000 0.437 362 A N 0.167 122.995 122.820 0.013 0.000 1.898 362 A HA -0.102 4.215 4.320 -0.004 0.000 0.216 362 A C 2.521 180.121 177.584 0.026 0.000 1.181 362 A CA 1.546 53.596 52.037 0.021 0.000 0.620 362 A CB -0.563 18.450 19.000 0.021 0.000 0.819 362 A HN 0.368 nan 8.150 nan 0.000 0.442 363 A N -0.249 122.584 122.820 0.022 0.000 1.969 363 A HA 0.246 4.564 4.320 -0.004 0.000 0.218 363 A C 2.419 180.021 177.584 0.031 0.000 1.169 363 A CA 1.738 53.792 52.037 0.029 0.000 0.635 363 A CB -0.806 18.208 19.000 0.024 0.000 0.810 363 A HN 0.965 nan 8.150 nan 0.000 0.445 364 A N -0.322 122.507 122.820 0.014 0.000 1.933 364 A HA -0.172 4.146 4.320 -0.004 0.000 0.218 364 A C 2.149 179.746 177.584 0.021 0.000 1.175 364 A CA 2.037 54.074 52.037 -0.001 0.000 0.628 364 A CB -0.479 18.503 19.000 -0.030 0.000 0.814 364 A HN 0.601 nan 8.150 nan 0.000 0.444 365 Q N 0.333 120.151 119.800 0.030 0.000 2.079 365 Q HA -0.053 4.285 4.340 -0.004 0.000 0.200 365 Q C 1.021 177.067 176.000 0.076 0.000 0.974 365 Q CA 1.825 57.658 55.803 0.050 0.000 0.840 365 Q CB -0.920 27.844 28.738 0.043 0.000 0.898 365 Q HN 0.499 nan 8.270 nan 0.000 0.430 473 A N 0.382 123.283 122.820 0.136 0.000 2.015 473 A HA 0.406 4.724 4.320 -0.004 0.000 0.219 473 A C 2.103 179.839 177.584 0.253 0.000 1.163 473 A CA 2.263 54.414 52.037 0.191 0.000 0.646 473 A CB -0.618 18.471 19.000 0.150 0.000 0.806 473 A HN 1.552 nan 8.150 nan 0.000 0.448 474 A N -0.573 122.370 122.820 0.204 0.000 2.178 474 A HA 0.594 4.912 4.320 -0.004 0.000 0.211 474 A C 1.373 179.039 177.584 0.136 0.000 1.157 474 A CA 0.640 52.801 52.037 0.205 0.000 0.780 474 A CB -0.787 18.322 19.000 0.181 0.000 0.828 474 A HN 1.032 nan 8.150 nan 0.000 0.476 475 A N -0.200 122.688 122.820 0.114 0.000 2.587 475 A HA 0.387 4.704 4.320 -0.004 0.000 0.235 475 A C 1.625 179.249 177.584 0.067 0.000 1.044 475 A CA 0.478 52.566 52.037 0.084 0.000 0.754 475 A CB -0.059 18.986 19.000 0.075 0.000 0.968 475 A HN 1.269 nan 8.150 nan 0.000 0.509 476 A N 2.780 125.636 122.820 0.059 0.000 1.940 476 A HA 0.035 4.353 4.320 -0.004 0.000 0.219 476 A C 0.887 178.488 177.584 0.030 0.000 1.176 476 A CA 1.373 53.438 52.037 0.046 0.000 0.631 476 A CB -0.332 18.701 19.000 0.054 0.000 0.814 476 A HN 0.769 nan 8.150 nan 0.000 0.446 477 I N 0.615 121.202 120.570 0.029 0.000 2.418 477 I HA 0.201 4.369 4.170 -0.004 0.000 0.287 477 I C 0.204 176.316 176.117 -0.008 0.000 1.008 477 I CA -0.618 60.676 61.300 -0.009 0.000 1.104 477 I CB 2.054 40.038 38.000 -0.026 0.000 1.264 477 I HN 0.254 nan 8.210 nan 0.000 0.438 478 S N 5.631 121.314 115.700 -0.028 0.000 2.589 478 S HA 0.273 4.740 4.470 -0.004 0.000 0.265 478 S C -1.982 172.581 174.600 -0.062 0.000 1.342 478 S CA -0.844 57.342 58.200 -0.023 0.000 1.005 478 S CB 0.876 64.053 63.200 -0.038 0.000 0.909 478 S HN 0.373 nan 8.310 nan 0.000 0.555 479 P HA -0.122 nan 4.420 nan 0.000 0.214 479 P C 0.407 177.602 177.300 -0.176 0.000 1.163 479 P CA 1.185 64.248 63.100 -0.063 0.000 0.883 479 P CB -0.110 31.610 31.700 0.034 0.000 0.788 480 Q N -1.036 118.533 119.800 -0.385 0.000 2.373 480 Q HA 0.404 4.742 4.340 -0.004 0.000 0.255 480 Q C 0.621 176.505 176.000 -0.194 0.000 0.980 480 Q CA 0.234 55.822 55.803 -0.359 0.000 0.882 480 Q CB 0.638 29.035 28.738 -0.568 0.000 1.249 480 Q HN 0.163 nan 8.270 nan 0.000 0.438 481 A N 1.814 124.573 122.820 -0.101 0.000 1.760 481 A HA -0.322 3.996 4.320 -0.004 0.000 0.219 481 A C 1.742 179.246 177.584 -0.134 0.000 0.582 481 A CA 1.133 53.106 52.037 -0.106 0.000 1.165 481 A CB -1.878 17.027 19.000 -0.158 0.000 1.428 481 A HN 0.902 nan 8.150 nan 0.000 0.712 482 R N 0.560 120.964 120.500 -0.160 0.000 2.075 482 R HA 0.101 4.439 4.340 -0.004 0.000 0.232 482 R C 2.350 178.559 176.300 -0.153 0.000 1.126 482 R CA 2.132 58.103 56.100 -0.214 0.000 0.963 482 R CB -0.471 29.776 30.300 -0.088 0.000 0.858 482 R HN 1.102 nan 8.270 nan 0.000 0.435 483 A N 0.412 123.190 122.820 -0.071 0.000 1.933 483 A HA -0.187 4.130 4.320 -0.004 0.000 0.218 483 A C 2.001 179.569 177.584 -0.028 0.000 1.175 483 A CA 1.246 53.263 52.037 -0.034 0.000 0.628 483 A CB -0.772 18.213 19.000 -0.025 0.000 0.814 483 A HN 0.549 nan 8.150 nan 0.000 0.444 484 F N 0.184 120.043 119.950 -0.152 0.000 2.146 484 F HA -0.087 4.438 4.527 -0.004 0.000 0.298 484 F C 1.905 177.609 175.800 -0.161 0.000 1.096 484 F CA 1.500 59.423 58.000 -0.128 0.000 1.275 484 F CB -0.065 38.859 39.000 -0.128 0.000 1.008 484 F HN 0.135 nan 8.300 nan 0.000 0.480 485 L N -0.175 121.025 121.223 -0.039 0.000 2.093 485 L HA -0.172 4.165 4.340 -0.004 0.000 0.208 485 L C 2.310 178.993 176.870 -0.313 0.000 1.085 485 L CA 1.207 55.816 54.840 -0.384 0.000 0.755 485 L CB -0.544 40.775 42.059 -1.233 0.000 0.904 485 L HN 0.087 nan 8.230 nan 0.000 0.435 486 E N 0.454 120.562 120.200 -0.154 0.000 2.077 486 E HA -0.137 4.211 4.350 -0.004 0.000 0.193 486 E C 1.472 178.132 176.600 0.100 0.000 0.989 486 E CA 1.108 57.566 56.400 0.097 0.000 0.800 486 E CB -0.191 29.555 29.700 0.077 0.000 0.746 486 E HN 0.472 nan 8.360 nan 0.000 0.452 487 Q N -0.591 119.191 119.800 -0.029 0.000 2.471 487 Q HA 0.504 4.842 4.340 -0.004 0.000 0.223 487 Q C 1.421 177.396 176.000 -0.042 0.000 1.045 487 Q CA 0.376 56.132 55.803 -0.078 0.000 0.956 487 Q CB 0.463 29.061 28.738 -0.234 0.000 1.249 487 Q HN 0.222 nan 8.270 nan 0.000 0.549 488 V N -1.800 118.096 119.914 -0.030 0.000 0.568 488 V HA -0.350 3.768 4.120 -0.004 0.000 0.092 488 V C 1.644 177.867 176.094 0.215 0.000 1.963 488 V CA 2.337 64.687 62.300 0.083 0.000 3.453 488 V CB -2.128 29.793 31.823 0.163 0.000 0.745 488 V HN 1.266 nan 8.190 nan 0.000 0.773 489 F N 2.499 122.537 119.950 0.148 0.000 2.126 489 F HA -0.131 4.394 4.527 -0.004 0.000 0.299 489 F C 2.464 178.332 175.800 0.114 0.000 1.096 489 F CA 4.010 62.109 58.000 0.166 0.000 1.255 489 F CB -0.470 38.563 39.000 0.055 0.000 0.997 489 F HN 0.345 nan 8.300 nan 0.000 0.479 490 R N 0.614 121.184 120.500 0.117 0.000 2.127 490 R HA -0.133 4.204 4.340 -0.004 0.000 0.238 490 R C 2.234 178.495 176.300 -0.065 0.000 1.134 490 R CA 2.079 58.186 56.100 0.012 0.000 0.975 490 R CB -1.390 28.945 30.300 0.059 0.000 0.865 490 R HN 0.514 nan 8.270 nan 0.000 0.447 491 R N -0.338 120.141 120.500 -0.035 0.000 2.057 491 R HA 0.116 4.453 4.340 -0.004 0.000 0.224 491 R C 0.193 176.460 176.300 -0.054 0.000 1.136 491 R CA 1.076 57.153 56.100 -0.038 0.000 0.968 491 R CB 0.177 30.467 30.300 -0.018 0.000 0.863 491 R HN 0.306 nan 8.270 nan 0.000 0.433 492 K N 1.184 121.568 120.400 -0.026 0.000 2.471 492 K HA 0.145 4.462 4.320 -0.004 0.000 0.252 492 K C -0.176 176.416 176.600 -0.014 0.000 0.938 492 K CA -0.408 55.866 56.287 -0.022 0.000 0.796 492 K CB 2.040 34.557 32.500 0.028 0.000 1.161 492 K HN -0.025 nan 8.250 nan 0.000 0.425 493 Q N 0.102 119.813 119.800 -0.149 0.000 2.282 493 Q HA 0.138 4.476 4.340 -0.004 0.000 0.206 493 Q C 0.026 176.153 176.000 0.213 0.000 0.878 493 Q CA -0.013 55.676 55.803 -0.190 0.000 0.944 493 Q CB 0.750 29.108 28.738 -0.634 0.000 1.100 493 Q HN 0.601 nan 8.270 nan 0.000 0.509 494 S N 2.357 118.108 115.700 0.084 0.000 2.596 494 S HA 0.602 5.070 4.470 -0.004 0.000 0.318 494 S C -0.062 174.476 174.600 -0.103 0.000 1.097 494 S CA -0.996 57.216 58.200 0.020 0.000 1.080 494 S CB 0.468 63.670 63.200 0.003 0.000 0.991 494 S HN 0.358 nan 8.310 nan 0.000 0.471 495 L N 1.673 122.743 121.223 -0.255 0.000 2.290 495 L HA 0.528 4.866 4.340 -0.004 0.000 0.284 495 L C 0.091 176.861 176.870 -0.166 0.000 1.078 495 L CA -0.894 53.744 54.840 -0.336 0.000 0.815 495 L CB 0.714 42.423 42.059 -0.584 0.000 1.162 495 L HN 0.759 nan 8.230 nan 0.000 0.435 496 N N 2.260 120.886 118.700 -0.123 0.000 2.529 496 N HA 0.085 4.823 4.740 -0.004 0.000 0.278 496 N C 0.643 176.109 175.510 -0.073 0.000 1.146 496 N CA -0.404 52.600 53.050 -0.076 0.000 0.980 496 N CB 1.448 39.901 38.487 -0.056 0.000 1.124 496 N HN 0.814 nan 8.380 nan 0.000 0.458 497 S N 2.247 117.915 115.700 -0.053 0.000 2.420 497 S HA -0.189 4.279 4.470 -0.004 0.000 0.237 497 S C 1.565 176.140 174.600 -0.041 0.000 1.023 497 S CA 1.199 59.373 58.200 -0.044 0.000 0.991 497 S CB -0.135 63.047 63.200 -0.030 0.000 0.792 497 S HN 0.695 nan 8.310 nan 0.000 0.488 498 K N 0.966 121.341 120.400 -0.041 0.000 2.166 498 K HA 0.049 4.367 4.320 -0.004 0.000 0.201 498 K C 1.795 178.371 176.600 -0.039 0.000 1.052 498 K CA 0.665 56.930 56.287 -0.037 0.000 0.969 498 K CB 0.039 32.520 32.500 -0.033 0.000 0.761 498 K HN 0.329 nan 8.250 nan 0.000 0.459 499 E N 1.397 121.571 120.200 -0.045 0.000 2.106 499 E HA -0.195 4.153 4.350 -0.004 0.000 0.192 499 E C 1.869 178.445 176.600 -0.040 0.000 0.984 499 E CA 1.415 57.792 56.400 -0.038 0.000 0.806 499 E CB 0.029 29.703 29.700 -0.043 0.000 0.750 499 E HN 0.410 nan 8.360 nan 0.000 0.458 500 K N 0.694 121.052 120.400 -0.069 0.000 2.057 500 K HA -0.139 4.178 4.320 -0.004 0.000 0.207 500 K C 2.285 178.866 176.600 -0.032 0.000 1.049 500 K CA 1.675 57.923 56.287 -0.065 0.000 0.931 500 K CB -0.493 31.955 32.500 -0.087 0.000 0.714 500 K HN 0.097 nan 8.250 nan 0.000 0.440 501 E N 2.121 122.300 120.200 -0.035 0.000 2.204 501 E HA -0.218 4.130 4.350 -0.004 0.000 0.195 501 E C 1.820 178.394 176.600 -0.043 0.000 0.990 501 E CA 1.640 58.020 56.400 -0.034 0.000 0.821 501 E CB -0.587 29.092 29.700 -0.034 0.000 0.750 501 E HN 0.716 nan 8.360 nan 0.000 0.477 502 E N -0.626 119.551 120.200 -0.039 0.000 2.051 502 E HA -0.051 4.296 4.350 -0.004 0.000 0.189 502 E C 2.236 178.807 176.600 -0.047 0.000 0.979 502 E CA 0.905 57.278 56.400 -0.045 0.000 0.803 502 E CB 0.080 29.764 29.700 -0.027 0.000 0.761 502 E HN 0.356 nan 8.360 nan 0.000 0.451 503 V N 1.238 121.148 119.914 -0.007 0.000 2.392 503 V HA -0.305 3.812 4.120 -0.004 0.000 0.249 503 V C 2.290 178.318 176.094 -0.110 0.000 1.059 503 V CA 1.811 64.116 62.300 0.007 0.000 1.051 503 V CB -0.733 31.169 31.823 0.131 0.000 0.658 503 V HN 0.381 nan 8.190 nan 0.000 0.455 504 A N -0.065 122.713 122.820 -0.070 0.000 1.865 504 A HA -0.288 4.030 4.320 -0.004 0.000 0.217 504 A C 2.283 179.789 177.584 -0.130 0.000 1.191 504 A CA 2.265 54.250 52.037 -0.086 0.000 0.623 504 A CB -0.502 18.471 19.000 -0.044 0.000 0.826 504 A HN 0.556 nan 8.150 nan 0.000 0.444 505 K N 0.158 120.485 120.400 -0.122 0.000 2.009 505 K HA -0.207 4.111 4.320 -0.004 0.000 0.210 505 K C 2.085 178.568 176.600 -0.194 0.000 1.049 505 K CA 1.811 58.017 56.287 -0.137 0.000 0.929 505 K CB -0.266 32.151 32.500 -0.138 0.000 0.714 505 K HN 0.662 nan 8.250 nan 0.000 0.440 506 K N 0.366 120.607 120.400 -0.264 0.000 2.148 506 K HA -0.076 4.242 4.320 -0.004 0.000 0.204 506 K C 2.153 178.442 176.600 -0.517 0.000 1.050 506 K CA 1.466 57.532 56.287 -0.368 0.000 0.942 506 K CB -0.374 31.892 32.500 -0.390 0.000 0.724 506 K HN 0.184 nan 8.250 nan 0.000 0.446 507 C N 0.441 119.396 119.300 -0.575 0.000 2.485 507 C HA 0.220 4.678 4.460 -0.004 0.000 0.277 507 C C 1.563 176.394 174.990 -0.265 0.000 1.376 507 C CA 0.323 59.029 59.018 -0.521 0.000 1.759 507 C CB -0.700 26.762 27.740 -0.463 0.000 1.970 507 C HN 0.788 nan 8.230 nan 0.000 0.509 508 G N 1.467 110.151 108.800 -0.192 0.000 2.165 508 G HA2 -0.185 3.773 3.960 -0.004 0.000 0.226 508 G HA3 -0.185 3.773 3.960 -0.004 0.000 0.226 508 G C -0.171 174.675 174.900 -0.089 0.000 1.035 508 G CA 0.380 45.414 45.100 -0.110 0.000 0.744 508 G HN 0.735 nan 8.290 nan 0.000 0.501 509 I N -3.106 117.409 120.570 -0.092 0.000 3.108 509 I HA 0.856 5.024 4.170 -0.004 0.000 0.312 509 I C 0.359 176.456 176.117 -0.034 0.000 1.095 509 I CA -1.008 60.257 61.300 -0.058 0.000 1.000 509 I CB 1.894 39.854 38.000 -0.067 0.000 1.229 509 I HN 0.073 nan 8.210 nan 0.000 0.454 510 T N 1.832 116.381 114.554 -0.008 0.000 2.899 510 T HA 0.297 4.645 4.350 -0.004 0.000 0.295 510 T C -1.722 172.986 174.700 0.013 0.000 1.033 510 T CA -1.300 60.804 62.100 0.006 0.000 1.084 510 T CB 1.037 69.915 68.868 0.018 0.000 0.979 510 T HN 0.518 nan 8.240 nan 0.000 0.532 511 P HA -0.069 nan 4.420 nan 0.000 0.216 511 P C 1.519 178.843 177.300 0.040 0.000 1.150 511 P CA 0.418 63.528 63.100 0.017 0.000 0.837 511 P CB 0.083 31.786 31.700 0.005 0.000 0.786 512 L N -0.341 120.905 121.223 0.039 0.000 2.012 512 L HA -0.211 4.126 4.340 -0.004 0.000 0.210 512 L C 2.385 179.303 176.870 0.081 0.000 1.073 512 L CA 1.921 56.793 54.840 0.052 0.000 0.748 512 L CB -1.640 40.443 42.059 0.041 0.000 0.891 512 L HN 0.045 nan 8.230 nan 0.000 0.431 513 Q N -1.552 118.294 119.800 0.076 0.000 2.050 513 Q HA -0.186 4.151 4.340 -0.004 0.000 0.202 513 Q C 2.192 178.293 176.000 0.168 0.000 0.980 513 Q CA 1.763 57.628 55.803 0.103 0.000 0.840 513 Q CB -0.343 28.431 28.738 0.061 0.000 0.898 513 Q HN 0.365 nan 8.270 nan 0.000 0.424 514 V N 1.045 121.046 119.914 0.144 0.000 2.282 514 V HA -0.329 3.789 4.120 -0.004 0.000 0.249 514 V C 2.363 178.678 176.094 0.369 0.000 1.057 514 V CA 2.300 64.744 62.300 0.240 0.000 1.032 514 V CB -0.613 31.302 31.823 0.155 0.000 0.645 514 V HN 0.330 nan 8.190 nan 0.000 0.447 515 R N -0.227 120.400 120.500 0.213 0.000 2.081 515 R HA -0.133 4.205 4.340 -0.004 0.000 0.235 515 R C 2.118 178.557 176.300 0.233 0.000 1.131 515 R CA 1.738 57.948 56.100 0.183 0.000 0.960 515 R CB -0.323 30.030 30.300 0.088 0.000 0.856 515 R HN 0.401 nan 8.270 nan 0.000 0.436 516 V N -0.134 119.904 119.914 0.207 0.000 2.427 516 V HA -0.160 3.958 4.120 -0.004 0.000 0.248 516 V C 1.372 177.596 176.094 0.217 0.000 1.051 516 V CA 1.274 63.676 62.300 0.171 0.000 1.048 516 V CB -0.553 31.347 31.823 0.128 0.000 0.666 516 V HN 0.371 nan 8.190 nan 0.000 0.456 517 W N -1.378 119.981 121.300 0.099 0.000 1.741 517 W HA 0.310 4.968 4.660 -0.004 0.000 0.363 517 W C 1.205 177.821 176.519 0.162 0.000 1.564 517 W CA 0.535 57.906 57.345 0.044 0.000 1.688 517 W CB 0.074 29.545 29.460 0.018 0.000 1.382 517 W HN 0.156 nan 8.180 nan 0.000 0.725 518 F N -0.584 119.354 119.950 -0.020 0.000 2.555 518 F HA -0.510 4.015 4.527 -0.003 0.000 0.693 518 F C 1.766 177.534 175.800 -0.054 0.000 0.487 518 F CA 2.172 60.216 58.000 0.073 0.000 0.748 518 F CB -1.405 37.799 39.000 0.339 0.000 1.624 518 F HN 0.303 nan 8.300 nan 0.000 0.266 519 I N -0.001 120.677 120.570 0.180 0.000 2.286 519 I HA -0.243 3.924 4.170 -0.004 0.000 0.245 519 I C 2.049 178.133 176.117 -0.055 0.000 1.104 519 I CA 1.522 62.868 61.300 0.077 0.000 1.397 519 I CB -0.456 37.589 38.000 0.075 0.000 1.072 519 I HN 0.331 nan 8.210 nan 0.000 0.417 520 N N 0.926 119.537 118.700 -0.148 0.000 2.216 520 N HA -0.181 4.557 4.740 -0.004 0.000 0.183 520 N C 1.816 177.095 175.510 -0.384 0.000 1.017 520 N CA 1.067 53.977 53.050 -0.233 0.000 0.861 520 N CB -0.025 38.312 38.487 -0.249 0.000 0.986 520 N HN 0.125 nan 8.380 nan 0.000 0.428 521 K N 1.474 121.482 120.400 -0.654 0.000 2.211 521 K HA 0.044 4.362 4.320 -0.004 0.000 0.203 521 K C 1.641 177.975 176.600 -0.444 0.000 1.050 521 K CA 0.960 56.716 56.287 -0.885 0.000 0.945 521 K CB 0.095 31.559 32.500 -1.727 0.000 0.732 521 K HN 0.081 nan 8.250 nan 0.000 0.451 522 R N -0.751 119.640 120.500 -0.183 0.000 2.300 522 R HA 0.164 4.501 4.340 -0.004 0.000 0.199 522 R C 0.447 176.737 176.300 -0.017 0.000 0.920 522 R CA -0.128 55.978 56.100 0.010 0.000 1.046 522 R CB 0.093 30.465 30.300 0.121 0.000 0.984 522 R HN 0.170 nan 8.270 nan 0.000 0.493 523 M N 0.000 119.560 119.600 -0.067 0.000 2.572 523 M HA 0.000 4.478 4.480 -0.004 0.000 0.227 523 M CA 0.000 55.271 55.300 -0.048 0.000 0.988 523 M CB 0.000 32.562 32.600 -0.063 0.000 1.302 523 M HN 0.000 nan 8.290 nan 0.000 0.411