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 1ziu_1_A DATA FIRST_RESID 1 DATA SEQUENCE KIEEGKLVIW INGDKGYNGL AEVGKKFEKD TGIKVTVEHP DKLEEKFPQV DATA SEQUENCE AATGDGPDII FWHHDHFGGY AQSGLLAEIT PDKAFQDKLY PFTWDAVRYN DATA SEQUENCE GKLIAYPIAV MALSLIYNKD LLPNPPKTWE EIPALDKELK AKGKSALMFN DATA SEQUENCE LQEPEFTWPL IAADGGYAFK YENGKYDIKD VGVDNAGAKA GLTFLVDLIK DATA SEQUENCE NKHMNADTDY SIAEAAFNKG ETAMTINGPW AWSNIDTSKV NYGVTVLPTF DATA SEQUENCE KGQPSKPFVG VLSAGINAAS PNKELAKEFL ENYLLTDEGL EAVNKDKPLG DATA SEQUENCE AVALKSYEEE LAKDPRIAAT MENAQKGEIM PNIPQMSAFE YAVRTAVINA DATA SEQUENCE ASGRQTVDEA LKDAQTRITK 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 0.000 176.558 176.600 -0.070 0.000 0.988 1 K CA 0.000 56.247 56.287 -0.067 0.000 0.838 1 K CB 0.000 32.468 32.500 -0.054 0.000 1.064 2 I N 2.249 122.771 120.570 -0.080 0.000 2.416 2 I HA 0.077 4.297 4.170 0.084 0.000 0.288 2 I C 0.453 176.535 176.117 -0.059 0.000 1.051 2 I CA -0.088 61.163 61.300 -0.082 0.000 1.375 2 I CB 0.642 38.583 38.000 -0.100 0.000 1.407 2 I HN 0.365 nan 8.210 nan 0.000 0.516 3 E N 5.648 125.818 120.200 -0.051 0.000 2.413 3 E HA 0.016 4.417 4.350 0.084 0.000 0.263 3 E C -0.218 176.362 176.600 -0.034 0.000 1.015 3 E CA 0.054 56.432 56.400 -0.037 0.000 0.916 3 E CB 0.858 30.540 29.700 -0.030 0.000 0.947 3 E HN 0.516 nan 8.360 nan 0.000 0.440 4 E N 0.751 120.936 120.200 -0.025 0.000 2.248 4 E HA 0.359 4.759 4.350 0.084 0.000 0.272 4 E C 0.322 176.914 176.600 -0.012 0.000 1.008 4 E CA 0.048 56.437 56.400 -0.018 0.000 0.856 4 E CB 0.980 30.670 29.700 -0.015 0.000 1.120 4 E HN 0.612 nan 8.360 nan 0.000 0.397 5 G N 2.905 111.702 108.800 -0.005 0.000 2.163 5 G HA2 -0.219 3.791 3.960 0.084 0.000 0.213 5 G HA3 -0.219 3.791 3.960 0.084 0.000 0.213 5 G C -0.302 174.600 174.900 0.005 0.000 0.991 5 G CA 0.405 45.505 45.100 -0.001 0.000 0.653 5 G HN 0.700 nan 8.290 nan 0.000 0.518 6 K N -1.237 119.165 120.400 0.003 0.000 2.617 6 K HA 0.784 5.154 4.320 0.084 0.000 0.293 6 K C -1.524 175.063 176.600 -0.021 0.000 1.034 6 K CA -1.291 54.998 56.287 0.003 0.000 0.884 6 K CB 1.041 33.536 32.500 -0.007 0.000 1.541 6 K HN 0.216 nan 8.250 nan 0.000 0.409 7 L N 1.795 122.986 121.223 -0.053 0.000 2.349 7 L HA 0.501 4.892 4.340 0.084 0.000 0.278 7 L C -1.163 175.629 176.870 -0.131 0.000 0.996 7 L CA -1.265 53.497 54.840 -0.129 0.000 0.825 7 L CB 2.154 44.049 42.059 -0.273 0.000 1.243 7 L HN 0.405 nan 8.230 nan 0.000 0.412 8 V N 5.140 124.988 119.914 -0.109 0.000 2.384 8 V HA 0.474 4.644 4.120 0.084 0.000 0.287 8 V C 0.056 176.116 176.094 -0.056 0.000 1.020 8 V CA -0.314 61.947 62.300 -0.065 0.000 0.850 8 V CB 1.874 33.660 31.823 -0.062 0.000 0.987 8 V HN 0.504 nan 8.190 nan 0.000 0.436 9 I N 3.880 124.476 120.570 0.043 0.000 2.441 9 I HA 0.466 4.687 4.170 0.084 0.000 0.295 9 I C -1.050 175.307 176.117 0.399 0.000 0.994 9 I CA -0.434 60.963 61.300 0.162 0.000 1.144 9 I CB 2.055 40.141 38.000 0.143 0.000 1.314 9 I HN 0.498 nan 8.210 nan 0.000 0.445 10 W N 7.152 128.542 121.300 0.151 0.000 2.529 10 W HA 0.722 5.439 4.660 0.095 0.000 0.321 10 W C -0.456 176.211 176.519 0.247 0.000 1.047 10 W CA -0.976 56.455 57.345 0.143 0.000 1.216 10 W CB 1.422 30.956 29.460 0.124 0.000 1.357 10 W HN 0.209 nan 8.180 nan 0.000 0.489 11 I N 2.931 123.725 120.570 0.374 0.000 2.918 11 I HA 0.309 4.529 4.170 0.084 0.000 0.301 11 I C -0.466 175.819 176.117 0.280 0.000 1.312 11 I CA -0.859 60.634 61.300 0.322 0.000 1.007 11 I CB 1.788 39.826 38.000 0.063 0.000 1.281 11 I HN 0.233 nan 8.210 nan 0.000 0.440 12 N N 3.068 121.946 118.700 0.296 0.000 2.441 12 N HA 0.187 4.977 4.740 0.084 0.000 0.251 12 N C 1.046 176.643 175.510 0.145 0.000 1.242 12 N CA 1.205 54.399 53.050 0.240 0.000 0.898 12 N CB 1.473 40.046 38.487 0.142 0.000 1.100 12 N HN 0.751 nan 8.380 nan 0.000 0.443 13 G N 1.093 109.942 108.800 0.081 0.000 2.535 13 G HA2 -0.226 3.784 3.960 0.084 0.000 0.218 13 G HA3 -0.226 3.784 3.960 0.084 0.000 0.218 13 G C 0.629 175.576 174.900 0.078 0.000 1.122 13 G CA 0.838 45.918 45.100 -0.032 0.000 0.769 13 G HN 0.816 nan 8.290 nan 0.000 0.549 14 D N -0.513 119.917 120.400 0.049 0.000 2.325 14 D HA 0.092 4.783 4.640 0.084 0.000 0.225 14 D C 0.581 176.883 176.300 0.003 0.000 1.096 14 D CA 0.040 54.048 54.000 0.014 0.000 0.844 14 D CB 0.229 41.017 40.800 -0.020 0.000 0.925 14 D HN -0.008 nan 8.370 nan 0.000 0.513 15 K N -0.203 120.221 120.400 0.039 0.000 2.258 15 K HA 0.537 4.908 4.320 0.084 0.000 0.236 15 K C 0.672 177.237 176.600 -0.058 0.000 1.008 15 K CA -0.916 55.373 56.287 0.003 0.000 0.869 15 K CB 1.195 33.705 32.500 0.017 0.000 1.171 15 K HN -0.008 nan 8.250 nan 0.000 0.447 16 G N 1.913 110.659 108.800 -0.091 0.000 3.102 16 G HA2 0.063 4.074 3.960 0.084 0.000 0.264 16 G HA3 0.063 4.074 3.960 0.084 0.000 0.264 16 G C 0.734 175.549 174.900 -0.141 0.000 0.788 16 G CA -0.081 44.917 45.100 -0.169 0.000 2.029 16 G HN 0.599 nan 8.290 nan 0.000 0.608 17 Y N -0.450 119.823 120.300 -0.045 0.000 2.352 17 Y HA -0.066 4.533 4.550 0.082 0.000 0.292 17 Y C 1.998 177.911 175.900 0.022 0.000 1.136 17 Y CA 0.964 59.057 58.100 -0.012 0.000 1.227 17 Y CB -0.556 37.944 38.460 0.067 0.000 0.991 17 Y HN 0.406 nan 8.280 nan 0.000 0.545 18 N N 0.573 119.177 118.700 -0.160 0.000 2.270 18 N HA -0.055 4.735 4.740 0.084 0.000 0.181 18 N C 2.153 177.668 175.510 0.009 0.000 1.016 18 N CA 0.770 53.809 53.050 -0.019 0.000 0.870 18 N CB -0.363 38.041 38.487 -0.139 0.000 0.979 18 N HN 0.564 nan 8.380 nan 0.000 0.431 19 G N 1.226 110.006 108.800 -0.035 0.000 2.402 19 G HA2 -0.155 3.856 3.960 0.084 0.000 0.216 19 G HA3 -0.155 3.856 3.960 0.084 0.000 0.216 19 G C 1.454 176.383 174.900 0.049 0.000 1.162 19 G CA 0.307 45.408 45.100 0.001 0.000 0.777 19 G HN 0.123 nan 8.290 nan 0.000 0.539 20 L N 0.768 122.023 121.223 0.055 0.000 2.079 20 L HA -0.092 4.299 4.340 0.084 0.000 0.210 20 L C 3.381 180.356 176.870 0.174 0.000 1.081 20 L CA 1.008 55.918 54.840 0.116 0.000 0.752 20 L CB -0.382 41.706 42.059 0.048 0.000 0.896 20 L HN 0.306 nan 8.230 nan 0.000 0.433 21 A N -0.042 122.859 122.820 0.136 0.000 1.933 21 A HA -0.204 4.166 4.320 0.084 0.000 0.218 21 A C 2.167 179.830 177.584 0.132 0.000 1.175 21 A CA 1.563 53.678 52.037 0.129 0.000 0.628 21 A CB -0.365 18.711 19.000 0.128 0.000 0.814 21 A HN 0.479 nan 8.150 nan 0.000 0.444 22 E N -0.297 119.973 120.200 0.115 0.000 2.106 22 E HA -0.104 4.297 4.350 0.084 0.000 0.192 22 E C 1.886 178.576 176.600 0.150 0.000 0.984 22 E CA 1.210 57.675 56.400 0.109 0.000 0.806 22 E CB -0.255 29.490 29.700 0.074 0.000 0.750 22 E HN 0.420 nan 8.360 nan 0.000 0.458 23 V N 0.957 120.978 119.914 0.178 0.000 2.515 23 V HA -0.153 4.018 4.120 0.084 0.000 0.250 23 V C 2.330 178.653 176.094 0.383 0.000 1.058 23 V CA 1.832 64.272 62.300 0.233 0.000 1.064 23 V CB -0.813 31.109 31.823 0.165 0.000 0.675 23 V HN 0.389 nan 8.190 nan 0.000 0.461 24 G N -0.281 108.737 108.800 0.363 0.000 2.422 24 G HA2 -0.187 3.823 3.960 0.084 0.000 0.218 24 G HA3 -0.187 3.823 3.960 0.084 0.000 0.218 24 G C 1.657 176.706 174.900 0.248 0.000 1.140 24 G CA 0.393 45.669 45.100 0.294 0.000 0.775 24 G HN 0.344 nan 8.290 nan 0.000 0.545 25 K N 0.539 121.054 120.400 0.192 0.000 2.148 25 K HA 0.016 4.386 4.320 0.084 0.000 0.204 25 K C 2.243 178.940 176.600 0.162 0.000 1.050 25 K CA 0.614 56.989 56.287 0.147 0.000 0.942 25 K CB -0.187 32.380 32.500 0.112 0.000 0.724 25 K HN 0.279 nan 8.250 nan 0.000 0.446 26 K N -0.001 120.531 120.400 0.219 0.000 2.167 26 K HA -0.072 4.298 4.320 0.084 0.000 0.203 26 K C 2.070 178.838 176.600 0.280 0.000 1.052 26 K CA 0.561 57.000 56.287 0.253 0.000 0.956 26 K CB -0.106 32.579 32.500 0.308 0.000 0.735 26 K HN 0.004 nan 8.250 nan 0.000 0.451 27 F N 2.365 122.326 119.950 0.018 0.000 2.146 27 F HA -0.142 4.398 4.527 0.022 0.000 0.298 27 F C 2.258 177.963 175.800 -0.159 0.000 1.096 27 F CA 1.629 59.401 58.000 -0.380 0.000 1.275 27 F CB -0.139 38.693 39.000 -0.280 0.000 1.008 27 F HN 0.114 nan 8.300 nan 0.000 0.480 28 E N 0.503 120.728 120.200 0.041 0.000 2.110 28 E HA -0.296 4.105 4.350 0.084 0.000 0.193 28 E C 2.311 178.861 176.600 -0.083 0.000 0.988 28 E CA 1.328 57.701 56.400 -0.045 0.000 0.804 28 E CB -0.231 29.502 29.700 0.055 0.000 0.745 28 E HN 0.473 nan 8.360 nan 0.000 0.458 29 K N 0.288 120.678 120.400 -0.016 0.000 2.057 29 K HA -0.175 4.196 4.320 0.084 0.000 0.207 29 K C 1.205 177.786 176.600 -0.031 0.000 1.049 29 K CA 1.911 58.197 56.287 -0.001 0.000 0.931 29 K CB 0.091 32.621 32.500 0.050 0.000 0.714 29 K HN 0.070 nan 8.250 nan 0.000 0.440 30 D N -0.676 119.692 120.400 -0.054 0.000 2.305 30 D HA -0.058 4.632 4.640 0.084 0.000 0.206 30 D C 1.571 177.775 176.300 -0.160 0.000 0.974 30 D CA 1.403 55.371 54.000 -0.053 0.000 0.871 30 D CB 0.577 41.423 40.800 0.076 0.000 0.947 30 D HN 0.482 nan 8.370 nan 0.000 0.516 31 T N -4.284 110.073 114.554 -0.327 0.000 2.959 31 T HA 0.363 4.764 4.350 0.084 0.000 0.254 31 T C 1.699 176.258 174.700 -0.234 0.000 1.003 31 T CA 0.674 62.561 62.100 -0.355 0.000 0.950 31 T CB 0.903 69.349 68.868 -0.703 0.000 1.090 31 T HN 0.124 nan 8.240 nan 0.000 0.503 32 G N 1.729 110.415 108.800 -0.191 0.000 2.184 32 G HA2 -0.177 3.833 3.960 0.084 0.000 0.264 32 G HA3 -0.177 3.833 3.960 0.084 0.000 0.264 32 G C -0.031 174.816 174.900 -0.088 0.000 0.975 32 G CA 0.166 45.203 45.100 -0.105 0.000 0.642 32 G HN 0.568 nan 8.290 nan 0.000 0.536 33 I N 1.013 121.503 120.570 -0.133 0.000 2.353 33 I HA 0.340 4.560 4.170 0.084 0.000 0.293 33 I C 0.689 176.837 176.117 0.051 0.000 0.992 33 I CA -0.701 60.581 61.300 -0.030 0.000 1.268 33 I CB 1.328 39.340 38.000 0.019 0.000 1.387 33 I HN 0.048 nan 8.210 nan 0.000 0.478 34 K N 4.574 125.002 120.400 0.048 0.000 2.205 34 K HA 0.510 4.881 4.320 0.084 0.000 0.279 34 K C -0.759 175.863 176.600 0.037 0.000 1.027 34 K CA -0.534 55.783 56.287 0.050 0.000 0.932 34 K CB 1.666 34.180 32.500 0.023 0.000 1.032 34 K HN 0.279 nan 8.250 nan 0.000 0.466 35 V N 2.715 122.638 119.914 0.015 0.000 2.398 35 V HA 0.214 4.385 4.120 0.084 0.000 0.286 35 V C -0.222 175.840 176.094 -0.052 0.000 1.026 35 V CA -0.677 61.569 62.300 -0.090 0.000 0.868 35 V CB 1.672 33.367 31.823 -0.214 0.000 0.982 35 V HN 0.769 nan 8.190 nan 0.000 0.443 36 T N 4.530 119.051 114.554 -0.055 0.000 2.794 36 T HA 0.582 4.983 4.350 0.084 0.000 0.280 36 T C -0.379 174.324 174.700 0.005 0.000 0.987 36 T CA -0.372 61.721 62.100 -0.012 0.000 0.993 36 T CB 1.580 70.450 68.868 0.003 0.000 0.939 36 T HN 0.353 nan 8.240 nan 0.000 0.449 37 V N 4.204 124.132 119.914 0.024 0.000 2.378 37 V HA 0.439 4.610 4.120 0.084 0.000 0.288 37 V C -0.105 175.976 176.094 -0.022 0.000 1.016 37 V CA -0.778 61.554 62.300 0.053 0.000 0.840 37 V CB 1.343 33.224 31.823 0.097 0.000 0.994 37 V HN 0.864 nan 8.190 nan 0.000 0.431 38 E N 3.060 123.254 120.200 -0.009 0.000 2.299 38 E HA 0.663 5.064 4.350 0.084 0.000 0.265 38 E C -1.334 175.069 176.600 -0.327 0.000 0.911 38 E CA -0.922 55.305 56.400 -0.288 0.000 0.789 38 E CB 2.217 31.807 29.700 -0.184 0.000 1.246 38 E HN 0.962 nan 8.360 nan 0.000 0.427 39 H N -1.036 117.839 119.070 -0.325 0.000 2.569 39 H HA 0.381 4.987 4.556 0.084 0.000 0.247 39 H C -2.814 172.313 175.328 -0.334 0.000 1.346 39 H CA -2.386 53.480 56.048 -0.304 0.000 1.502 39 H CB -0.282 29.279 29.762 -0.335 0.000 1.512 39 H HN 0.157 nan 8.280 nan 0.000 0.502 40 P HA 0.062 nan 4.420 nan 0.000 0.272 40 P C -0.061 177.107 177.300 -0.221 0.000 1.223 40 P CA -0.208 62.626 63.100 -0.443 0.000 0.784 40 P CB 0.901 32.097 31.700 -0.839 0.000 0.923 41 D N 1.669 121.976 120.400 -0.156 0.000 2.341 41 D HA 0.066 4.757 4.640 0.084 0.000 0.245 41 D C 0.232 176.479 176.300 -0.088 0.000 1.106 41 D CA -0.048 53.907 54.000 -0.074 0.000 0.905 41 D CB 0.309 41.077 40.800 -0.053 0.000 1.202 41 D HN 0.322 nan 8.370 nan 0.000 0.426 42 K N 0.486 120.862 120.400 -0.039 0.000 3.148 42 K HA -0.218 4.152 4.320 0.084 0.000 0.267 42 K C 1.109 177.628 176.600 -0.134 0.000 0.996 42 K CA -0.059 56.191 56.287 -0.061 0.000 0.737 42 K CB -1.361 31.109 32.500 -0.050 0.000 1.308 42 K HN 0.452 nan 8.250 nan 0.000 0.470 43 L N 1.321 122.450 121.223 -0.157 0.000 2.012 43 L HA -0.239 4.151 4.340 0.084 0.000 0.210 43 L C 2.704 179.401 176.870 -0.288 0.000 1.073 43 L CA 2.163 56.894 54.840 -0.182 0.000 0.748 43 L CB -0.193 41.843 42.059 -0.037 0.000 0.891 43 L HN 0.514 nan 8.230 nan 0.000 0.431 44 E N -0.524 119.203 120.200 -0.787 0.000 2.265 44 E HA -0.262 4.139 4.350 0.084 0.000 0.196 44 E C 1.446 177.898 176.600 -0.248 0.000 0.996 44 E CA 1.301 57.172 56.400 -0.883 0.000 0.832 44 E CB -0.291 28.447 29.700 -1.603 0.000 0.756 44 E HN 0.632 nan 8.360 nan 0.000 0.491 45 E N 0.881 120.984 120.200 -0.163 0.000 2.251 45 E HA 0.031 4.431 4.350 0.084 0.000 0.194 45 E C 1.870 178.465 176.600 -0.009 0.000 0.964 45 E CA 0.413 56.788 56.400 -0.041 0.000 0.868 45 E CB 0.034 29.712 29.700 -0.037 0.000 0.828 45 E HN 0.319 nan 8.360 nan 0.000 0.481 46 K N 0.230 120.632 120.400 0.003 0.000 2.062 46 K HA -0.087 4.283 4.320 0.084 0.000 0.205 46 K C 2.072 178.770 176.600 0.163 0.000 1.051 46 K CA 0.571 56.900 56.287 0.069 0.000 0.941 46 K CB -0.165 32.355 32.500 0.034 0.000 0.719 46 K HN -0.036 nan 8.250 nan 0.000 0.440 47 F N 3.122 123.131 119.950 0.098 0.000 2.065 47 F HA -0.151 4.423 4.527 0.078 0.000 0.298 47 F C -1.215 174.423 175.800 -0.271 0.000 1.112 47 F CA 1.489 59.459 58.000 -0.051 0.000 1.212 47 F CB -0.880 37.999 39.000 -0.200 0.000 0.975 47 F HN 0.094 nan 8.300 nan 0.000 0.476 48 P HA -0.199 nan 4.420 nan 0.000 0.220 48 P C 1.122 178.232 177.300 -0.317 0.000 1.148 48 P CA 1.749 64.587 63.100 -0.435 0.000 0.803 48 P CB -0.207 31.413 31.700 -0.133 0.000 0.782 49 Q N -0.021 119.657 119.800 -0.204 0.000 2.049 49 Q HA -0.071 4.319 4.340 0.084 0.000 0.198 49 Q C 2.387 178.278 176.000 -0.182 0.000 0.971 49 Q CA 1.811 57.528 55.803 -0.144 0.000 0.833 49 Q CB -0.535 28.160 28.738 -0.071 0.000 0.896 49 Q HN 0.229 nan 8.270 nan 0.000 0.434 50 V N -2.300 117.486 119.914 -0.212 0.000 2.488 50 V HA 0.040 4.211 4.120 0.084 0.000 0.246 50 V C 2.113 177.991 176.094 -0.359 0.000 1.046 50 V CA 1.406 63.574 62.300 -0.220 0.000 1.053 50 V CB -0.955 30.785 31.823 -0.138 0.000 0.679 50 V HN 0.236 nan 8.190 nan 0.000 0.458 51 A N 0.846 123.296 122.820 -0.617 0.000 1.972 51 A HA 0.096 4.467 4.320 0.084 0.000 0.219 51 A C 2.457 179.795 177.584 -0.410 0.000 1.169 51 A CA 2.087 53.713 52.037 -0.684 0.000 0.635 51 A CB -0.987 17.251 19.000 -1.269 0.000 0.810 51 A HN 1.004 nan 8.150 nan 0.000 0.446 52 A N -0.254 122.364 122.820 -0.337 0.000 2.019 52 A HA -0.072 4.298 4.320 0.084 0.000 0.219 52 A C 2.193 179.679 177.584 -0.163 0.000 1.164 52 A CA 2.159 54.069 52.037 -0.212 0.000 0.644 52 A CB -1.050 17.851 19.000 -0.165 0.000 0.805 52 A HN 0.806 nan 8.150 nan 0.000 0.449 53 T N -4.651 109.802 114.554 -0.167 0.000 3.144 53 T HA 0.423 4.823 4.350 0.084 0.000 0.249 53 T C 1.185 175.809 174.700 -0.126 0.000 1.089 53 T CA 0.966 62.991 62.100 -0.125 0.000 0.989 53 T CB 0.009 68.814 68.868 -0.105 0.000 0.992 53 T HN 1.683 nan 8.240 nan 0.000 0.540 54 G N 0.753 109.458 108.800 -0.159 0.000 2.137 54 G HA2 -0.166 3.845 3.960 0.084 0.000 0.237 54 G HA3 -0.166 3.845 3.960 0.084 0.000 0.237 54 G C -0.393 174.413 174.900 -0.155 0.000 1.002 54 G CA 0.104 45.117 45.100 -0.145 0.000 0.702 54 G HN 0.590 nan 8.290 nan 0.000 0.515 55 D N -0.582 119.701 120.400 -0.195 0.000 2.689 55 D HA 0.712 5.403 4.640 0.084 0.000 0.255 55 D C 0.812 176.937 176.300 -0.293 0.000 1.113 55 D CA 0.779 54.663 54.000 -0.193 0.000 1.115 55 D CB 1.536 42.251 40.800 -0.142 0.000 1.334 55 D HN 1.353 nan 8.370 nan 0.000 0.621 56 G N 0.300 108.920 108.800 -0.299 0.000 2.483 56 G HA2 -0.067 3.943 3.960 0.084 0.000 0.521 56 G HA3 -0.067 3.943 3.960 0.084 0.000 0.521 56 G C -2.887 171.675 174.900 -0.563 0.000 1.278 56 G CA -0.853 43.930 45.100 -0.529 0.000 0.965 56 G HN 0.384 nan 8.290 nan 0.000 0.504 57 P HA 0.302 nan 4.420 nan 0.000 0.274 57 P C -0.105 177.012 177.300 -0.304 0.000 1.256 57 P CA -0.070 62.635 63.100 -0.660 0.000 0.795 57 P CB 0.975 32.051 31.700 -1.039 0.000 1.038 58 D N -0.113 120.167 120.400 -0.201 0.000 2.194 58 D HA 0.085 4.776 4.640 0.084 0.000 0.204 58 D C 0.673 176.919 176.300 -0.091 0.000 0.964 58 D CA 1.326 55.253 54.000 -0.121 0.000 0.846 58 D CB 0.349 41.087 40.800 -0.103 0.000 0.962 58 D HN 0.348 nan 8.370 nan 0.000 0.490 59 I N 0.867 121.385 120.570 -0.087 0.000 2.582 59 I HA 0.285 4.506 4.170 0.084 0.000 0.292 59 I C -1.014 175.099 176.117 -0.005 0.000 1.066 59 I CA -1.012 60.263 61.300 -0.041 0.000 1.053 59 I CB 2.946 40.971 38.000 0.043 0.000 1.241 59 I HN -0.250 nan 8.210 nan 0.000 0.421 60 I N 5.974 126.479 120.570 -0.109 0.000 2.436 60 I HA 0.511 4.731 4.170 0.084 0.000 0.289 60 I C -1.557 174.673 176.117 0.188 0.000 1.010 60 I CA -0.184 61.089 61.300 -0.045 0.000 1.098 60 I CB 1.102 38.672 38.000 -0.717 0.000 1.266 60 I HN 0.216 nan 8.210 nan 0.000 0.434 61 F N 7.575 127.708 119.950 0.304 0.000 2.436 61 F HA 0.624 5.201 4.527 0.083 0.000 0.340 61 F C -0.467 175.626 175.800 0.488 0.000 1.113 61 F CA -0.082 58.138 58.000 0.367 0.000 1.022 61 F CB 1.220 40.383 39.000 0.271 0.000 1.128 61 F HN 0.443 nan 8.300 nan 0.000 0.466 62 W N 4.564 126.006 121.300 0.236 0.000 3.173 62 W HA 0.108 4.816 4.660 0.080 0.000 0.313 62 W C -1.022 175.327 176.519 -0.283 0.000 1.228 62 W CA -0.781 56.549 57.345 -0.024 0.000 1.185 62 W CB 1.253 30.697 29.460 -0.027 0.000 1.390 62 W HN 0.607 nan 8.180 nan 0.000 0.568 63 H N 2.117 120.886 119.070 -0.502 0.000 2.895 63 H HA -0.046 4.561 4.556 0.085 0.000 0.371 63 H C 1.644 176.774 175.328 -0.329 0.000 1.219 63 H CA 1.377 57.245 56.048 -0.301 0.000 1.431 63 H CB 0.281 29.876 29.762 -0.279 0.000 1.414 63 H HN 0.569 nan 8.280 nan 0.000 0.617 64 H N 1.506 120.419 119.070 -0.261 0.000 2.333 64 H HA -0.157 4.449 4.556 0.083 0.000 0.302 64 H C 1.153 176.353 175.328 -0.215 0.000 1.075 64 H CA 1.164 56.955 56.048 -0.427 0.000 1.348 64 H CB -0.532 29.102 29.762 -0.213 0.000 1.393 64 H HN 0.765 nan 8.280 nan 0.000 0.509 65 D N 1.170 120.988 120.400 -0.970 0.000 2.276 65 D HA -0.288 4.403 4.640 0.084 0.000 0.200 65 D C 1.563 177.654 176.300 -0.348 0.000 1.004 65 D CA 1.489 55.156 54.000 -0.555 0.000 0.898 65 D CB -1.030 39.467 40.800 -0.505 0.000 0.906 65 D HN 0.576 nan 8.370 nan 0.000 0.457 66 H N -1.267 117.635 119.070 -0.281 0.000 2.512 66 H HA 0.014 4.620 4.556 0.084 0.000 0.279 66 H C 1.446 176.457 175.328 -0.529 0.000 0.999 66 H CA 0.405 56.232 56.048 -0.368 0.000 1.283 66 H CB -0.044 29.499 29.762 -0.365 0.000 1.421 66 H HN 0.170 nan 8.280 nan 0.000 0.554 67 F N 0.556 120.264 119.950 -0.404 0.000 2.502 67 F HA 0.020 4.598 4.527 0.085 0.000 0.298 67 F C 2.510 178.128 175.800 -0.304 0.000 1.111 67 F CA 0.580 58.391 58.000 -0.316 0.000 1.445 67 F CB -0.978 38.000 39.000 -0.037 0.000 1.081 67 F HN 0.131 nan 8.300 nan 0.000 0.558 68 G N -0.059 108.640 108.800 -0.168 0.000 2.402 68 G HA2 -0.158 3.853 3.960 0.084 0.000 0.216 68 G HA3 -0.158 3.853 3.960 0.084 0.000 0.216 68 G C 2.077 176.587 174.900 -0.650 0.000 1.162 68 G CA 0.804 45.590 45.100 -0.522 0.000 0.777 68 G HN 0.463 nan 8.290 nan 0.000 0.539 69 G N -0.310 108.295 108.800 -0.326 0.000 2.408 69 G HA2 -0.137 3.874 3.960 0.084 0.000 0.217 69 G HA3 -0.137 3.874 3.960 0.084 0.000 0.217 69 G C 1.623 176.525 174.900 0.004 0.000 1.150 69 G CA 0.867 45.871 45.100 -0.160 0.000 0.776 69 G HN 0.354 nan 8.290 nan 0.000 0.542 70 Y N 1.244 121.497 120.300 -0.078 0.000 2.163 70 Y HA 0.074 4.674 4.550 0.083 0.000 0.288 70 Y C 3.106 178.947 175.900 -0.097 0.000 1.136 70 Y CA 0.106 58.181 58.100 -0.041 0.000 1.147 70 Y CB -1.180 37.271 38.460 -0.015 0.000 0.987 70 Y HN 0.260 nan 8.280 nan 0.000 0.509 71 A N -0.250 122.552 122.820 -0.029 0.000 1.972 71 A HA -0.236 4.134 4.320 0.084 0.000 0.219 71 A C 2.199 179.778 177.584 -0.009 0.000 1.169 71 A CA 1.718 53.724 52.037 -0.052 0.000 0.635 71 A CB -0.660 18.277 19.000 -0.104 0.000 0.810 71 A HN 0.393 nan 8.150 nan 0.000 0.446 72 Q N 0.475 120.197 119.800 -0.130 0.000 2.124 72 Q HA -0.081 4.310 4.340 0.084 0.000 0.202 72 Q C 1.736 177.783 176.000 0.079 0.000 0.977 72 Q CA 2.218 58.074 55.803 0.088 0.000 0.850 72 Q CB -0.477 28.292 28.738 0.051 0.000 0.901 72 Q HN 0.489 nan 8.270 nan 0.000 0.429 73 S N -0.940 114.786 115.700 0.043 0.000 2.593 73 S HA 0.295 4.815 4.470 0.084 0.000 0.217 73 S C 0.841 175.447 174.600 0.010 0.000 0.966 73 S CA 0.420 58.635 58.200 0.026 0.000 0.914 73 S CB 0.125 63.333 63.200 0.012 0.000 0.776 73 S HN 0.675 nan 8.310 nan 0.000 0.523 74 G N 1.602 110.419 108.800 0.029 0.000 2.176 74 G HA2 -0.238 3.772 3.960 0.084 0.000 0.252 74 G HA3 -0.238 3.772 3.960 0.084 0.000 0.252 74 G C 0.492 175.383 174.900 -0.015 0.000 1.024 74 G CA 0.333 45.443 45.100 0.016 0.000 0.755 74 G HN 0.534 nan 8.290 nan 0.000 0.507 75 L N -1.261 119.954 121.223 -0.014 0.000 2.509 75 L HA 0.357 4.748 4.340 0.084 0.000 0.222 75 L C 1.243 178.118 176.870 0.009 0.000 1.123 75 L CA 0.463 55.271 54.840 -0.054 0.000 0.856 75 L CB -0.065 41.932 42.059 -0.103 0.000 0.985 75 L HN 0.235 nan 8.230 nan 0.000 0.456 76 L N -0.068 121.164 121.223 0.015 0.000 2.346 76 L HA 0.622 5.012 4.340 0.084 0.000 0.274 76 L C 0.117 176.988 176.870 0.000 0.000 1.007 76 L CA -0.633 54.202 54.840 -0.009 0.000 0.818 76 L CB 1.870 43.896 42.059 -0.056 0.000 1.284 76 L HN -0.128 nan 8.230 nan 0.000 0.424 77 A N 1.847 124.663 122.820 -0.005 0.000 2.354 77 A HA 0.240 4.610 4.320 0.084 0.000 0.269 77 A C -0.016 177.574 177.584 0.009 0.000 1.109 77 A CA -0.299 51.741 52.037 0.004 0.000 0.800 77 A CB 0.425 19.429 19.000 0.006 0.000 1.045 77 A HN 0.791 nan 8.150 nan 0.000 0.489 78 E N 1.901 122.109 120.200 0.012 0.000 2.324 78 E HA 0.288 4.689 4.350 0.084 0.000 0.271 78 E C 0.054 176.647 176.600 -0.011 0.000 1.028 78 E CA -0.258 56.147 56.400 0.007 0.000 0.890 78 E CB 0.227 29.933 29.700 0.010 0.000 1.004 78 E HN 0.569 nan 8.360 nan 0.000 0.431 79 I N 1.619 122.160 120.570 -0.048 0.000 2.764 79 I HA 0.268 4.488 4.170 0.084 0.000 0.294 79 I C 0.417 176.490 176.117 -0.073 0.000 1.045 79 I CA -0.565 60.688 61.300 -0.079 0.000 1.340 79 I CB 1.401 39.215 38.000 -0.310 0.000 1.436 79 I HN 0.423 nan 8.210 nan 0.000 0.567 80 T N 0.580 115.118 114.554 -0.026 0.000 3.416 80 T HA 0.435 4.836 4.350 0.084 0.000 0.245 80 T C -2.234 172.456 174.700 -0.016 0.000 1.081 80 T CA -1.279 60.805 62.100 -0.026 0.000 1.190 80 T CB -0.431 68.436 68.868 -0.001 0.000 1.068 80 T HN 0.593 nan 8.240 nan 0.000 0.580 81 P HA 0.284 nan 4.420 nan 0.000 0.276 81 P C -0.369 176.933 177.300 0.003 0.000 1.230 81 P CA -0.133 62.979 63.100 0.020 0.000 0.776 81 P CB 1.024 32.806 31.700 0.138 0.000 0.888 82 D N 1.673 122.108 120.400 0.059 0.000 2.398 82 D HA 0.035 4.725 4.640 0.084 0.000 0.247 82 D C 1.281 177.604 176.300 0.037 0.000 1.227 82 D CA -0.498 53.523 54.000 0.035 0.000 0.980 82 D CB 0.732 41.562 40.800 0.050 0.000 1.106 82 D HN 0.284 nan 8.370 nan 0.000 0.493 83 K N -0.297 120.105 120.400 0.003 0.000 2.044 83 K HA -0.252 4.119 4.320 0.084 0.000 0.210 83 K C 1.948 178.566 176.600 0.029 0.000 1.049 83 K CA 1.550 57.829 56.287 -0.013 0.000 0.927 83 K CB -0.543 31.949 32.500 -0.014 0.000 0.713 83 K HN 0.498 nan 8.250 nan 0.000 0.443 84 A N 0.935 123.792 122.820 0.062 0.000 1.873 84 A HA -0.222 4.148 4.320 0.084 0.000 0.218 84 A C 2.054 179.705 177.584 0.111 0.000 1.193 84 A CA 1.763 53.845 52.037 0.076 0.000 0.629 84 A CB -1.024 18.028 19.000 0.087 0.000 0.826 84 A HN 0.528 nan 8.150 nan 0.000 0.447 85 F N 0.590 120.575 119.950 0.058 0.000 2.134 85 F HA -0.210 4.387 4.527 0.117 0.000 0.299 85 F C 2.597 178.520 175.800 0.205 0.000 1.097 85 F CA 2.238 60.314 58.000 0.126 0.000 1.264 85 F CB -0.349 38.749 39.000 0.163 0.000 1.001 85 F HN 0.335 nan 8.300 nan 0.000 0.479 86 Q N -0.253 119.672 119.800 0.207 0.000 2.135 86 Q HA -0.225 4.166 4.340 0.084 0.000 0.204 86 Q C 1.617 177.741 176.000 0.206 0.000 0.981 86 Q CA 1.638 57.504 55.803 0.105 0.000 0.856 86 Q CB -0.309 28.206 28.738 -0.370 0.000 0.902 86 Q HN 0.415 nan 8.270 nan 0.000 0.425 87 D N 0.330 120.765 120.400 0.059 0.000 2.350 87 D HA -0.085 4.606 4.640 0.084 0.000 0.216 87 D C 1.131 177.411 176.300 -0.033 0.000 0.968 87 D CA 0.864 54.884 54.000 0.033 0.000 0.894 87 D CB 0.067 40.872 40.800 0.008 0.000 0.909 87 D HN 0.212 nan 8.370 nan 0.000 0.520 88 K N -0.242 120.093 120.400 -0.108 0.000 2.432 88 K HA 0.093 4.463 4.320 0.084 0.000 0.196 88 K C 0.725 177.158 176.600 -0.279 0.000 1.038 88 K CA 0.335 56.483 56.287 -0.232 0.000 0.986 88 K CB 0.610 32.871 32.500 -0.399 0.000 0.782 88 K HN 0.106 nan 8.250 nan 0.000 0.485 89 L N 0.430 121.554 121.223 -0.165 0.000 2.330 89 L HA 0.328 4.719 4.340 0.084 0.000 0.271 89 L C -0.370 176.374 176.870 -0.210 0.000 1.013 89 L CA -1.362 53.313 54.840 -0.274 0.000 0.816 89 L CB 0.817 42.640 42.059 -0.394 0.000 1.287 89 L HN -0.078 nan 8.230 nan 0.000 0.435 90 Y N 1.704 121.927 120.300 -0.128 0.000 2.620 90 Y HA 0.011 4.612 4.550 0.085 0.000 0.330 90 Y C -1.417 174.468 175.900 -0.025 0.000 1.186 90 Y CA -1.133 56.949 58.100 -0.030 0.000 1.467 90 Y CB -0.040 38.410 38.460 -0.018 0.000 1.262 90 Y HN 0.428 nan 8.280 nan 0.000 0.550 91 P HA -0.277 nan 4.420 nan 0.000 0.216 91 P C 1.473 178.952 177.300 0.299 0.000 1.157 91 P CA 1.910 65.217 63.100 0.345 0.000 0.880 91 P CB -0.144 31.736 31.700 0.300 0.000 0.791 92 F N -0.275 119.774 119.950 0.165 0.000 2.333 92 F HA -0.117 4.463 4.527 0.088 0.000 0.300 92 F C 1.759 177.588 175.800 0.048 0.000 1.083 92 F CA 1.563 59.627 58.000 0.107 0.000 1.395 92 F CB -2.269 36.769 39.000 0.064 0.000 1.056 92 F HN -0.084 nan 8.300 nan 0.000 0.529 93 T N -3.758 110.350 114.554 -0.744 0.000 2.985 93 T HA -0.159 4.242 4.350 0.084 0.000 0.266 93 T C 1.543 176.012 174.700 -0.385 0.000 1.076 93 T CA 0.917 62.590 62.100 -0.713 0.000 1.135 93 T CB -1.153 67.230 68.868 -0.810 0.000 0.890 93 T HN 0.569 nan 8.240 nan 0.000 0.480 94 W N 2.023 123.262 121.300 -0.102 0.000 2.467 94 W HA 0.087 4.792 4.660 0.074 0.000 0.275 94 W C 1.918 178.443 176.519 0.010 0.000 1.239 94 W CA 0.130 57.460 57.345 -0.024 0.000 1.266 94 W CB -0.030 29.436 29.460 0.010 0.000 1.112 94 W HN 0.225 nan 8.180 nan 0.000 0.576 95 D N 0.011 120.550 120.400 0.231 0.000 2.219 95 D HA -0.108 4.582 4.640 0.084 0.000 0.205 95 D C 2.135 178.506 176.300 0.118 0.000 0.970 95 D CA 1.403 55.529 54.000 0.209 0.000 0.851 95 D CB -0.459 40.479 40.800 0.231 0.000 0.943 95 D HN 0.163 nan 8.370 nan 0.000 0.488 96 A N 0.656 123.462 122.820 -0.024 0.000 2.066 96 A HA -0.045 4.326 4.320 0.084 0.000 0.218 96 A C 1.869 179.460 177.584 0.012 0.000 1.157 96 A CA 0.844 52.753 52.037 -0.212 0.000 0.670 96 A CB -0.058 18.524 19.000 -0.696 0.000 0.804 96 A HN 0.205 nan 8.150 nan 0.000 0.453 97 V N -2.859 117.119 119.914 0.107 0.000 2.982 97 V HA 0.475 4.646 4.120 0.084 0.000 0.368 97 V C 0.131 176.384 176.094 0.266 0.000 1.350 97 V CA -0.505 61.926 62.300 0.218 0.000 1.251 97 V CB -0.859 31.085 31.823 0.201 0.000 1.284 97 V HN 0.360 nan 8.190 nan 0.000 0.533 98 R N 0.730 121.391 120.500 0.269 0.000 2.445 98 R HA 0.635 5.025 4.340 0.084 0.000 0.308 98 R C -1.941 174.558 176.300 0.331 0.000 0.961 98 R CA -0.746 55.509 56.100 0.260 0.000 0.862 98 R CB 1.799 32.234 30.300 0.225 0.000 1.144 98 R HN 0.472 nan 8.270 nan 0.000 0.447 99 Y N 3.953 124.337 120.300 0.140 0.000 2.396 99 Y HA 0.162 4.762 4.550 0.083 0.000 0.332 99 Y C -0.339 175.616 175.900 0.091 0.000 1.034 99 Y CA -0.908 57.271 58.100 0.130 0.000 1.057 99 Y CB 1.427 39.967 38.460 0.133 0.000 1.220 99 Y HN 0.918 nan 8.280 nan 0.000 0.440 100 N N 3.762 122.215 118.700 -0.410 0.000 2.721 100 N HA -0.195 4.595 4.740 0.084 0.000 0.249 100 N C 0.763 176.222 175.510 -0.085 0.000 1.072 100 N CA 2.141 55.029 53.050 -0.271 0.000 0.710 100 N CB -1.103 37.252 38.487 -0.220 0.000 0.993 100 N HN 1.609 nan 8.380 nan 0.000 0.547 101 G N -1.629 107.144 108.800 -0.045 0.000 2.184 101 G HA2 -0.348 3.662 3.960 0.084 0.000 0.264 101 G HA3 -0.348 3.662 3.960 0.084 0.000 0.264 101 G C -0.074 174.836 174.900 0.016 0.000 0.975 101 G CA 0.904 45.995 45.100 -0.014 0.000 0.642 101 G HN 0.643 nan 8.290 nan 0.000 0.536 102 K N -0.180 120.252 120.400 0.053 0.000 2.259 102 K HA 0.648 5.019 4.320 0.084 0.000 0.252 102 K C 0.222 176.878 176.600 0.094 0.000 0.936 102 K CA -0.963 55.359 56.287 0.058 0.000 0.810 102 K CB 1.907 34.445 32.500 0.064 0.000 1.143 102 K HN 0.100 nan 8.250 nan 0.000 0.427 103 L N 4.367 125.622 121.223 0.052 0.000 2.369 103 L HA 0.132 4.522 4.340 0.084 0.000 0.279 103 L C 0.733 177.644 176.870 0.068 0.000 1.108 103 L CA -0.161 54.724 54.840 0.075 0.000 0.852 103 L CB 0.086 42.140 42.059 -0.009 0.000 1.169 103 L HN 0.678 nan 8.230 nan 0.000 0.452 104 I N 0.455 121.101 120.570 0.127 0.000 4.009 104 I HA 0.650 4.870 4.170 0.084 0.000 0.331 104 I C 0.313 176.493 176.117 0.105 0.000 1.462 104 I CA -0.217 61.144 61.300 0.103 0.000 1.117 104 I CB 0.411 38.494 38.000 0.138 0.000 1.091 104 I HN 0.422 nan 8.210 nan 0.000 0.410 105 A N -0.340 122.552 122.820 0.121 0.000 2.567 105 A HA 0.697 5.067 4.320 0.084 0.000 0.291 105 A C -2.063 175.567 177.584 0.077 0.000 1.048 105 A CA -0.536 51.601 52.037 0.167 0.000 0.661 105 A CB 0.389 19.681 19.000 0.486 0.000 1.288 105 A HN 0.097 nan 8.150 nan 0.000 0.424 106 Y N 0.690 121.083 120.300 0.155 0.000 2.335 106 Y HA 0.468 5.061 4.550 0.071 0.000 0.339 106 Y C -2.263 173.605 175.900 -0.054 0.000 0.987 106 Y CA -1.857 56.300 58.100 0.095 0.000 1.140 106 Y CB 1.341 39.864 38.460 0.105 0.000 1.173 106 Y HN 0.373 nan 8.280 nan 0.000 0.486 107 P HA 0.048 nan 4.420 nan 0.000 0.271 107 P C -0.072 177.186 177.300 -0.070 0.000 1.216 107 P CA 0.327 63.313 63.100 -0.191 0.000 0.771 107 P CB 0.983 32.394 31.700 -0.483 0.000 0.864 108 I N 1.420 121.990 120.570 -0.001 0.000 3.534 108 I HA 0.306 4.526 4.170 0.084 0.000 0.251 108 I C 0.947 177.102 176.117 0.064 0.000 1.136 108 I CA 0.435 61.784 61.300 0.081 0.000 1.475 108 I CB -1.170 36.956 38.000 0.211 0.000 1.526 108 I HN 0.236 nan 8.210 nan 0.000 0.454 109 A N 0.977 123.833 122.820 0.060 0.000 2.423 109 A HA 0.752 5.123 4.320 0.084 0.000 0.304 109 A C -1.024 176.577 177.584 0.028 0.000 1.104 109 A CA -0.370 51.701 52.037 0.057 0.000 0.757 109 A CB 1.978 21.024 19.000 0.076 0.000 1.313 109 A HN -0.071 nan 8.150 nan 0.000 0.423 110 V N 1.343 121.284 119.914 0.044 0.000 2.444 110 V HA 0.545 4.715 4.120 0.084 0.000 0.294 110 V C -0.773 175.366 176.094 0.075 0.000 1.022 110 V CA -0.166 62.171 62.300 0.063 0.000 0.850 110 V CB 1.103 32.986 31.823 0.099 0.000 0.992 110 V HN 0.871 nan 8.190 nan 0.000 0.426 111 M N 4.172 123.827 119.600 0.091 0.000 2.383 111 M HA 0.910 5.440 4.480 0.084 0.000 0.325 111 M C -0.256 176.113 176.300 0.115 0.000 1.092 111 M CA -0.141 55.218 55.300 0.098 0.000 0.961 111 M CB 2.169 34.850 32.600 0.134 0.000 1.672 111 M HN 0.806 nan 8.290 nan 0.000 0.438 112 A N 2.232 125.096 122.820 0.074 0.000 2.599 112 A HA 0.778 5.148 4.320 0.084 0.000 0.294 112 A C -1.565 176.004 177.584 -0.024 0.000 1.055 112 A CA -0.867 51.206 52.037 0.059 0.000 0.683 112 A CB 1.103 20.131 19.000 0.047 0.000 1.278 112 A HN 0.788 nan 8.150 nan 0.000 0.412 113 L N 1.306 122.510 121.223 -0.030 0.000 2.452 113 L HA 0.548 4.938 4.340 0.084 0.000 0.267 113 L C 0.576 177.403 176.870 -0.072 0.000 1.188 113 L CA 0.012 54.793 54.840 -0.099 0.000 0.821 113 L CB 1.300 43.295 42.059 -0.106 0.000 1.102 113 L HN 0.747 nan 8.230 nan 0.000 0.470 114 S N 1.307 116.963 115.700 -0.073 0.000 2.661 114 S HA 0.560 5.080 4.470 0.084 0.000 0.285 114 S C -1.137 173.421 174.600 -0.070 0.000 1.138 114 S CA -0.634 57.542 58.200 -0.040 0.000 0.855 114 S CB 2.048 65.268 63.200 0.032 0.000 1.136 114 S HN 0.355 nan 8.310 nan 0.000 0.484 115 L N 2.256 123.434 121.223 -0.074 0.000 2.276 115 L HA 0.581 4.972 4.340 0.084 0.000 0.286 115 L C -1.253 175.609 176.870 -0.014 0.000 1.061 115 L CA 0.117 54.896 54.840 -0.102 0.000 0.807 115 L CB -0.058 41.912 42.059 -0.148 0.000 1.177 115 L HN 0.535 nan 8.230 nan 0.000 0.429 116 I N 6.306 126.824 120.570 -0.086 0.000 2.404 116 I HA 0.372 4.593 4.170 0.084 0.000 0.293 116 I C -1.007 175.079 176.117 -0.051 0.000 0.992 116 I CA -0.820 60.407 61.300 -0.122 0.000 1.149 116 I CB 1.269 39.030 38.000 -0.398 0.000 1.315 116 I HN 0.624 nan 8.210 nan 0.000 0.446 117 Y N 4.067 124.390 120.300 0.039 0.000 2.576 117 Y HA 0.497 5.097 4.550 0.084 0.000 0.346 117 Y C -0.721 175.432 175.900 0.422 0.000 1.018 117 Y CA -1.594 56.641 58.100 0.225 0.000 1.050 117 Y CB 0.826 39.333 38.460 0.079 0.000 1.280 117 Y HN 0.444 nan 8.280 nan 0.000 0.474 118 N N 2.695 121.643 118.700 0.414 0.000 2.415 118 N HA 0.124 4.914 4.740 0.084 0.000 0.246 118 N C 0.167 175.752 175.510 0.124 0.000 1.078 118 N CA -0.050 53.077 53.050 0.128 0.000 0.942 118 N CB 0.940 39.398 38.487 -0.050 0.000 1.140 118 N HN 0.899 nan 8.380 nan 0.000 0.501 119 K N 1.903 122.308 120.400 0.008 0.000 2.211 119 K HA -0.116 4.255 4.320 0.084 0.000 0.204 119 K C 0.390 177.028 176.600 0.063 0.000 1.047 119 K CA 1.096 57.427 56.287 0.075 0.000 0.935 119 K CB 0.339 32.823 32.500 -0.027 0.000 0.728 119 K HN 0.528 nan 8.250 nan 0.000 0.452 120 D N 0.673 121.084 120.400 0.019 0.000 2.194 120 D HA -0.056 4.634 4.640 0.084 0.000 0.204 120 D C 1.866 178.176 176.300 0.017 0.000 0.964 120 D CA 0.894 54.897 54.000 0.006 0.000 0.846 120 D CB 0.129 40.916 40.800 -0.020 0.000 0.962 120 D HN 0.162 nan 8.370 nan 0.000 0.490 121 L N -0.417 120.823 121.223 0.028 0.000 2.202 121 L HA 0.141 4.531 4.340 0.084 0.000 0.205 121 L C 1.005 177.909 176.870 0.056 0.000 1.083 121 L CA 0.400 55.260 54.840 0.032 0.000 0.790 121 L CB 0.572 42.646 42.059 0.025 0.000 0.942 121 L HN -0.107 nan 8.230 nan 0.000 0.452 122 L N 0.378 121.664 121.223 0.105 0.000 2.488 122 L HA 0.237 4.628 4.340 0.084 0.000 0.250 122 L C -1.842 175.111 176.870 0.139 0.000 1.280 122 L CA -1.247 53.657 54.840 0.107 0.000 0.929 122 L CB 1.636 43.776 42.059 0.134 0.000 1.200 122 L HN -0.133 nan 8.230 nan 0.000 0.495 123 P HA -0.075 nan 4.420 nan 0.000 0.219 123 P C -0.449 176.869 177.300 0.030 0.000 1.146 123 P CA 1.177 64.329 63.100 0.087 0.000 0.808 123 P CB 0.194 31.915 31.700 0.035 0.000 0.779 124 N N -0.367 118.302 118.700 -0.052 0.000 2.623 124 N HA 0.212 5.002 4.740 0.084 0.000 0.256 124 N C -2.676 172.697 175.510 -0.228 0.000 1.045 124 N CA -1.729 51.234 53.050 -0.145 0.000 0.863 124 N CB 0.620 39.050 38.487 -0.094 0.000 1.182 124 N HN 0.080 nan 8.380 nan 0.000 0.523 125 P HA 0.157 nan 4.420 nan 0.000 0.269 125 P C -2.538 174.585 177.300 -0.295 0.000 1.209 125 P CA -0.828 61.995 63.100 -0.462 0.000 0.776 125 P CB 0.230 31.395 31.700 -0.892 0.000 0.876 126 P HA 0.125 nan 4.420 nan 0.000 0.271 126 P C 0.356 177.531 177.300 -0.208 0.000 1.216 126 P CA -0.128 62.861 63.100 -0.184 0.000 0.776 126 P CB 0.942 32.547 31.700 -0.158 0.000 0.881 127 K N 0.345 120.649 120.400 -0.160 0.000 2.356 127 K HA 0.096 4.467 4.320 0.084 0.000 0.195 127 K C 1.068 177.587 176.600 -0.136 0.000 1.037 127 K CA 0.752 56.950 56.287 -0.149 0.000 1.014 127 K CB -0.059 32.375 32.500 -0.110 0.000 0.815 127 K HN 0.663 nan 8.250 nan 0.000 0.507 128 T N -4.188 110.294 114.554 -0.121 0.000 2.907 128 T HA 0.311 4.712 4.350 0.084 0.000 0.292 128 T C 0.488 175.145 174.700 -0.071 0.000 1.043 128 T CA -0.883 61.178 62.100 -0.065 0.000 1.003 128 T CB 1.142 70.005 68.868 -0.008 0.000 1.084 128 T HN 0.108 nan 8.240 nan 0.000 0.483 129 W N 0.749 121.993 121.300 -0.094 0.000 2.388 129 W HA 0.093 4.803 4.660 0.084 0.000 0.294 129 W C 2.202 178.706 176.519 -0.025 0.000 1.212 129 W CA 0.895 58.157 57.345 -0.139 0.000 1.271 129 W CB -0.178 29.024 29.460 -0.429 0.000 1.126 129 W HN 0.835 nan 8.180 nan 0.000 0.535 130 E N 0.259 120.570 120.200 0.186 0.000 2.171 130 E HA -0.256 4.144 4.350 0.084 0.000 0.197 130 E C 1.804 178.559 176.600 0.259 0.000 0.997 130 E CA 1.786 58.370 56.400 0.306 0.000 0.810 130 E CB -0.455 29.356 29.700 0.185 0.000 0.738 130 E HN 0.515 nan 8.360 nan 0.000 0.467 131 E N 0.414 120.696 120.200 0.137 0.000 2.489 131 E HA -0.036 4.365 4.350 0.084 0.000 0.193 131 E C 1.677 178.306 176.600 0.049 0.000 1.057 131 E CA 0.145 56.587 56.400 0.071 0.000 0.866 131 E CB -0.089 29.620 29.700 0.015 0.000 0.916 131 E HN 0.297 nan 8.360 nan 0.000 0.500 132 I N 1.537 122.166 120.570 0.097 0.000 2.252 132 I HA -0.140 4.080 4.170 0.084 0.000 0.245 132 I C -0.542 175.528 176.117 -0.079 0.000 1.102 132 I CA 0.808 62.133 61.300 0.042 0.000 1.385 132 I CB -1.174 36.908 38.000 0.137 0.000 1.064 132 I HN 0.106 nan 8.210 nan 0.000 0.414 133 P HA -0.223 nan 4.420 nan 0.000 0.214 133 P C 1.548 178.676 177.300 -0.286 0.000 1.163 133 P CA 2.081 64.859 63.100 -0.538 0.000 0.889 133 P CB -0.026 31.510 31.700 -0.274 0.000 0.790 134 A N -1.082 121.687 122.820 -0.085 0.000 1.933 134 A HA -0.178 4.192 4.320 0.084 0.000 0.218 134 A C 2.142 179.716 177.584 -0.017 0.000 1.175 134 A CA 1.403 53.428 52.037 -0.020 0.000 0.628 134 A CB -1.645 17.359 19.000 0.006 0.000 0.814 134 A HN 0.149 nan 8.150 nan 0.000 0.444 135 L N 0.269 121.474 121.223 -0.030 0.000 2.046 135 L HA -0.146 4.245 4.340 0.084 0.000 0.208 135 L C 1.914 178.783 176.870 -0.002 0.000 1.077 135 L CA 2.720 57.551 54.840 -0.014 0.000 0.747 135 L CB -0.649 41.398 42.059 -0.020 0.000 0.896 135 L HN 0.493 nan 8.230 nan 0.000 0.432 136 D N -0.798 119.589 120.400 -0.022 0.000 2.144 136 D HA -0.211 4.480 4.640 0.084 0.000 0.199 136 D C 2.106 178.453 176.300 0.078 0.000 0.984 136 D CA 1.298 55.321 54.000 0.037 0.000 0.834 136 D CB 0.026 40.858 40.800 0.052 0.000 0.955 136 D HN 0.279 nan 8.370 nan 0.000 0.465 137 K N -0.128 120.316 120.400 0.074 0.000 2.209 137 K HA -0.118 4.252 4.320 0.084 0.000 0.204 137 K C 2.019 178.651 176.600 0.054 0.000 1.048 137 K CA 0.960 57.302 56.287 0.092 0.000 0.940 137 K CB 0.048 32.604 32.500 0.094 0.000 0.729 137 K HN 0.344 nan 8.250 nan 0.000 0.451 138 E N 0.540 120.762 120.200 0.037 0.000 2.033 138 E HA -0.100 4.301 4.350 0.084 0.000 0.189 138 E C 2.042 178.658 176.600 0.027 0.000 0.979 138 E CA 0.716 57.132 56.400 0.026 0.000 0.802 138 E CB 0.042 29.752 29.700 0.017 0.000 0.763 138 E HN 0.177 nan 8.360 nan 0.000 0.449 139 L N 1.177 122.419 121.223 0.032 0.000 2.017 139 L HA -0.181 4.210 4.340 0.084 0.000 0.208 139 L C 2.382 179.273 176.870 0.035 0.000 1.073 139 L CA 0.910 55.770 54.840 0.032 0.000 0.745 139 L CB -0.371 41.712 42.059 0.039 0.000 0.894 139 L HN 0.008 nan 8.230 nan 0.000 0.432 140 K N 0.359 120.787 120.400 0.046 0.000 2.160 140 K HA -0.176 4.194 4.320 0.084 0.000 0.206 140 K C 2.072 178.689 176.600 0.029 0.000 1.047 140 K CA 1.483 57.796 56.287 0.042 0.000 0.930 140 K CB -0.496 32.036 32.500 0.054 0.000 0.720 140 K HN 0.328 nan 8.250 nan 0.000 0.450 141 A N 1.387 124.224 122.820 0.028 0.000 2.070 141 A HA -0.135 4.236 4.320 0.084 0.000 0.220 141 A C 1.555 179.148 177.584 0.015 0.000 1.159 141 A CA 1.276 53.325 52.037 0.020 0.000 0.656 141 A CB -0.125 18.887 19.000 0.019 0.000 0.800 141 A HN 0.264 nan 8.150 nan 0.000 0.453 142 K N -1.376 119.033 120.400 0.015 0.000 2.440 142 K HA 0.324 4.694 4.320 0.084 0.000 0.206 142 K C 0.796 177.401 176.600 0.008 0.000 1.025 142 K CA 0.345 56.638 56.287 0.010 0.000 1.135 142 K CB 0.219 32.724 32.500 0.009 0.000 0.856 142 K HN 0.530 nan 8.250 nan 0.000 0.502 143 G N 1.771 110.578 108.800 0.011 0.000 2.148 143 G HA2 -0.245 3.765 3.960 0.084 0.000 0.254 143 G HA3 -0.245 3.765 3.960 0.084 0.000 0.254 143 G C -0.021 174.886 174.900 0.011 0.000 0.981 143 G CA 0.375 45.480 45.100 0.009 0.000 0.670 143 G HN 0.133 nan 8.290 nan 0.000 0.528 144 K N -0.262 120.149 120.400 0.017 0.000 2.279 144 K HA 0.853 5.223 4.320 0.084 0.000 0.238 144 K C 0.258 176.881 176.600 0.039 0.000 1.084 144 K CA 0.039 56.339 56.287 0.022 0.000 0.885 144 K CB 1.641 34.151 32.500 0.017 0.000 1.319 144 K HN 0.707 nan 8.250 nan 0.000 0.494 145 S N -1.811 113.920 115.700 0.051 0.000 2.599 145 S HA 0.640 5.160 4.470 0.084 0.000 0.287 145 S C 0.485 175.136 174.600 0.085 0.000 1.105 145 S CA -0.315 57.929 58.200 0.074 0.000 0.899 145 S CB 1.825 65.073 63.200 0.080 0.000 1.100 145 S HN 0.544 nan 8.310 nan 0.000 0.482 146 A N 0.522 123.398 122.820 0.093 0.000 1.855 146 A HA 0.497 4.868 4.320 0.084 0.000 0.213 146 A C 0.529 178.184 177.584 0.119 0.000 1.195 146 A CA 0.988 53.078 52.037 0.088 0.000 0.610 146 A CB -0.594 18.440 19.000 0.057 0.000 0.837 146 A HN 1.091 nan 8.150 nan 0.000 0.444 147 L N -1.323 119.988 121.223 0.148 0.000 2.445 147 L HA 0.749 5.140 4.340 0.084 0.000 0.262 147 L C -1.263 175.744 176.870 0.229 0.000 0.974 147 L CA -0.233 54.725 54.840 0.198 0.000 0.822 147 L CB 1.906 44.095 42.059 0.216 0.000 1.339 147 L HN 0.315 nan 8.230 nan 0.000 0.409 148 M N 5.957 125.712 119.600 0.259 0.000 2.238 148 M HA 0.541 5.071 4.480 0.084 0.000 0.278 148 M C -1.692 174.770 176.300 0.271 0.000 1.040 148 M CA -0.330 55.087 55.300 0.194 0.000 0.969 148 M CB 1.964 34.638 32.600 0.122 0.000 1.694 148 M HN 0.606 nan 8.290 nan 0.000 0.472 149 F N 0.528 120.499 119.950 0.034 0.000 2.686 149 F HA 0.590 5.167 4.527 0.084 0.000 0.311 149 F C -0.774 174.987 175.800 -0.065 0.000 1.128 149 F CA -1.294 56.701 58.000 -0.009 0.000 0.946 149 F CB 0.846 39.908 39.000 0.104 0.000 1.336 149 F HN 0.472 nan 8.300 nan 0.000 0.457 150 N N 1.798 120.404 118.700 -0.157 0.000 2.414 150 N HA 0.106 4.896 4.740 0.084 0.000 0.268 150 N C 0.067 175.425 175.510 -0.253 0.000 1.286 150 N CA 0.208 53.045 53.050 -0.356 0.000 0.896 150 N CB 0.415 38.433 38.487 -0.783 0.000 1.093 150 N HN 0.798 nan 8.380 nan 0.000 0.480 151 L N 2.211 123.273 121.223 -0.268 0.000 2.640 151 L HA 0.127 4.517 4.340 0.084 0.000 0.230 151 L C 1.491 178.336 176.870 -0.041 0.000 1.123 151 L CA -0.089 54.641 54.840 -0.184 0.000 0.900 151 L CB 0.039 41.935 42.059 -0.272 0.000 1.146 151 L HN 0.454 nan 8.230 nan 0.000 0.484 152 Q N 0.288 120.065 119.800 -0.038 0.000 2.245 152 Q HA 0.072 4.462 4.340 0.084 0.000 0.201 152 Q C 0.239 176.275 176.000 0.060 0.000 0.955 152 Q CA 0.873 56.674 55.803 -0.002 0.000 0.870 152 Q CB 0.233 28.962 28.738 -0.016 0.000 0.945 152 Q HN 0.382 nan 8.270 nan 0.000 0.461 153 E N -0.047 120.245 120.200 0.153 0.000 2.212 153 E HA 0.236 4.637 4.350 0.084 0.000 0.268 153 E C -1.950 174.855 176.600 0.342 0.000 0.902 153 E CA -2.354 54.190 56.400 0.240 0.000 0.779 153 E CB 1.415 31.310 29.700 0.326 0.000 1.172 153 E HN -0.213 nan 8.360 nan 0.000 0.409 154 P HA -0.187 nan 4.420 nan 0.000 0.218 154 P C 1.216 178.802 177.300 0.476 0.000 1.148 154 P CA 1.227 64.537 63.100 0.351 0.000 0.822 154 P CB 0.450 32.305 31.700 0.258 0.000 0.784 155 E N -1.082 119.370 120.200 0.421 0.000 2.147 155 E HA -0.227 4.174 4.350 0.084 0.000 0.199 155 E C 1.207 177.940 176.600 0.220 0.000 1.005 155 E CA 1.305 57.906 56.400 0.335 0.000 0.810 155 E CB -0.399 29.395 29.700 0.155 0.000 0.736 155 E HN 0.216 nan 8.360 nan 0.000 0.460 156 F N -0.189 119.977 119.950 0.360 0.000 2.473 156 F HA 0.024 4.602 4.527 0.085 0.000 0.294 156 F C 2.637 178.692 175.800 0.425 0.000 1.103 156 F CA 1.320 59.554 58.000 0.391 0.000 1.442 156 F CB -0.018 39.279 39.000 0.495 0.000 1.097 156 F HN 0.114 nan 8.300 nan 0.000 0.547 157 T N -3.780 111.112 114.554 0.563 0.000 3.037 157 T HA -0.133 4.268 4.350 0.084 0.000 0.252 157 T C 1.856 176.711 174.700 0.259 0.000 1.073 157 T CA 0.025 62.373 62.100 0.414 0.000 1.091 157 T CB -0.721 68.336 68.868 0.315 0.000 0.935 157 T HN 0.489 nan 8.240 nan 0.000 0.488 158 W N 2.749 124.122 121.300 0.122 0.000 2.392 158 W HA 0.005 4.715 4.660 0.084 0.000 0.279 158 W C -1.758 174.703 176.519 -0.096 0.000 1.225 158 W CA 0.418 57.778 57.345 0.025 0.000 1.233 158 W CB -0.818 28.694 29.460 0.087 0.000 1.122 158 W HN 0.301 nan 8.180 nan 0.000 0.561 159 P HA -0.236 nan 4.420 nan 0.000 0.216 159 P C 1.783 178.932 177.300 -0.252 0.000 1.153 159 P CA 1.726 64.744 63.100 -0.138 0.000 0.858 159 P CB -0.388 31.312 31.700 0.001 0.000 0.789 160 L N -0.998 120.040 121.223 -0.309 0.000 2.095 160 L HA -0.030 4.361 4.340 0.084 0.000 0.204 160 L C 2.131 178.627 176.870 -0.623 0.000 1.080 160 L CA 1.595 56.071 54.840 -0.606 0.000 0.759 160 L CB -1.167 40.282 42.059 -1.017 0.000 0.914 160 L HN -0.142 nan 8.230 nan 0.000 0.439 161 I N -0.048 120.174 120.570 -0.581 0.000 2.361 161 I HA -0.259 3.961 4.170 0.084 0.000 0.251 161 I C 2.461 178.098 176.117 -0.801 0.000 1.133 161 I CA 1.190 62.110 61.300 -0.634 0.000 1.413 161 I CB -0.582 37.080 38.000 -0.565 0.000 1.073 161 I HN 0.368 nan 8.210 nan 0.000 0.424 162 A N 0.488 122.685 122.820 -1.039 0.000 2.021 162 A HA 0.096 4.467 4.320 0.084 0.000 0.216 162 A C 2.555 179.940 177.584 -0.332 0.000 1.163 162 A CA 1.059 52.609 52.037 -0.812 0.000 0.676 162 A CB -0.561 17.896 19.000 -0.904 0.000 0.818 162 A HN 0.368 nan 8.150 nan 0.000 0.453 163 A N 0.471 123.135 122.820 -0.260 0.000 1.896 163 A HA -0.315 4.056 4.320 0.084 0.000 0.220 163 A C 1.755 179.339 177.584 -0.000 0.000 1.206 163 A CA 2.414 54.409 52.037 -0.070 0.000 0.647 163 A CB -0.721 18.296 19.000 0.027 0.000 0.828 163 A HN 0.466 nan 8.150 nan 0.000 0.455 164 D N -2.697 117.735 120.400 0.052 0.000 2.328 164 D HA 0.333 5.023 4.640 0.084 0.000 0.226 164 D C 0.953 177.260 176.300 0.012 0.000 1.066 164 D CA 1.195 55.212 54.000 0.029 0.000 0.861 164 D CB 0.005 40.848 40.800 0.071 0.000 0.912 164 D HN 0.569 nan 8.370 nan 0.000 0.521 165 G N -1.418 107.386 108.800 0.006 0.000 2.559 165 G HA2 -0.044 3.966 3.960 0.084 0.000 0.202 165 G HA3 -0.044 3.966 3.960 0.084 0.000 0.202 165 G C 0.669 175.640 174.900 0.118 0.000 0.992 165 G CA -0.234 44.912 45.100 0.077 0.000 0.764 165 G HN 0.482 nan 8.290 nan 0.000 0.525 166 G N 0.186 108.962 108.800 -0.041 0.000 2.503 166 G HA2 0.699 4.709 3.960 0.084 0.000 0.257 166 G HA3 0.699 4.709 3.960 0.084 0.000 0.257 166 G C -0.368 174.685 174.900 0.255 0.000 1.214 166 G CA 0.300 45.362 45.100 -0.063 0.000 0.839 166 G HN 1.434 nan 8.290 nan 0.000 0.559 167 Y N -2.321 118.276 120.300 0.495 0.000 2.656 167 Y HA 0.687 5.287 4.550 0.084 0.000 0.334 167 Y C 0.636 176.795 175.900 0.433 0.000 1.179 167 Y CA -0.792 57.638 58.100 0.549 0.000 1.050 167 Y CB 0.800 39.431 38.460 0.285 0.000 1.308 167 Y HN 0.677 nan 8.280 nan 0.000 0.456 168 A N 1.174 124.156 122.820 0.271 0.000 1.843 168 A HA 0.400 4.771 4.320 0.084 0.000 0.213 168 A C -0.385 176.868 177.584 -0.551 0.000 1.239 168 A CA 1.146 52.905 52.037 -0.464 0.000 0.606 168 A CB -0.313 18.062 19.000 -1.041 0.000 0.903 168 A HN 0.555 nan 8.150 nan 0.000 0.455 169 F N -1.146 118.982 119.950 0.297 0.000 2.561 169 F HA 0.514 5.092 4.527 0.085 0.000 0.313 169 F C -0.139 175.938 175.800 0.462 0.000 1.126 169 F CA -1.281 56.940 58.000 0.368 0.000 0.918 169 F CB 1.657 40.763 39.000 0.176 0.000 1.199 169 F HN -0.047 nan 8.300 nan 0.000 0.444 170 K N 2.133 122.852 120.400 0.531 0.000 2.447 170 K HA 0.074 4.445 4.320 0.084 0.000 0.281 170 K C -1.661 175.156 176.600 0.361 0.000 1.031 170 K CA 0.285 56.701 56.287 0.215 0.000 1.019 170 K CB -0.048 32.532 32.500 0.133 0.000 0.918 170 K HN 0.541 nan 8.250 nan 0.000 0.476 171 Y N 3.210 123.563 120.300 0.089 0.000 2.328 171 Y HA 0.418 5.017 4.550 0.083 0.000 0.337 171 Y C -0.864 174.989 175.900 -0.078 0.000 0.966 171 Y CA -0.811 57.255 58.100 -0.056 0.000 1.136 171 Y CB 1.098 39.493 38.460 -0.108 0.000 1.170 171 Y HN 0.786 nan 8.280 nan 0.000 0.470 172 E N 4.697 124.626 120.200 -0.451 0.000 2.335 172 E HA 0.204 4.605 4.350 0.084 0.000 0.280 172 E C -0.835 175.498 176.600 -0.445 0.000 0.918 172 E CA -0.557 55.623 56.400 -0.367 0.000 0.765 172 E CB 1.206 30.809 29.700 -0.161 0.000 1.218 172 E HN 0.841 nan 8.360 nan 0.000 0.425 173 N N 2.810 121.292 118.700 -0.363 0.000 2.727 173 N HA -0.259 4.532 4.740 0.084 0.000 0.249 173 N C 0.359 175.654 175.510 -0.360 0.000 1.048 173 N CA 0.708 53.591 53.050 -0.278 0.000 0.714 173 N CB -0.874 37.507 38.487 -0.177 0.000 0.959 173 N HN 0.910 nan 8.380 nan 0.000 0.544 174 G N 0.190 108.621 108.800 -0.616 0.000 2.249 174 G HA2 -0.323 3.688 3.960 0.084 0.000 0.273 174 G HA3 -0.323 3.688 3.960 0.084 0.000 0.273 174 G C -0.212 174.447 174.900 -0.402 0.000 1.036 174 G CA 1.113 45.901 45.100 -0.520 0.000 0.824 174 G HN 0.694 nan 8.290 nan 0.000 0.504 175 K N -0.858 119.161 120.400 -0.635 0.000 2.557 175 K HA 0.532 4.903 4.320 0.084 0.000 0.257 175 K C -0.887 175.645 176.600 -0.115 0.000 0.933 175 K CA -0.998 55.159 56.287 -0.217 0.000 0.820 175 K CB 1.150 33.565 32.500 -0.141 0.000 1.330 175 K HN 0.025 nan 8.250 nan 0.000 0.432 176 Y N 1.515 121.970 120.300 0.260 0.000 2.316 176 Y HA 0.132 4.732 4.550 0.083 0.000 0.331 176 Y C 0.358 176.330 175.900 0.119 0.000 1.083 176 Y CA -0.244 58.005 58.100 0.248 0.000 1.206 176 Y CB 0.920 39.470 38.460 0.150 0.000 1.195 176 Y HN 0.472 nan 8.280 nan 0.000 0.497 177 D N 4.641 125.236 120.400 0.325 0.000 2.441 177 D HA 0.074 4.764 4.640 0.084 0.000 0.221 177 D C 1.085 177.566 176.300 0.302 0.000 1.156 177 D CA -0.233 53.907 54.000 0.233 0.000 0.896 177 D CB 0.296 41.218 40.800 0.204 0.000 1.028 177 D HN 0.669 nan 8.370 nan 0.000 0.509 178 I N 0.409 121.086 120.570 0.178 0.000 2.800 178 I HA -0.123 4.097 4.170 0.084 0.000 0.266 178 I C 1.063 177.369 176.117 0.314 0.000 1.249 178 I CA 0.774 62.180 61.300 0.177 0.000 1.458 178 I CB -0.004 37.987 38.000 -0.014 0.000 1.093 178 I HN -0.055 nan 8.210 nan 0.000 0.466 179 K N 0.686 121.234 120.400 0.246 0.000 2.358 179 K HA 0.160 4.531 4.320 0.084 0.000 0.197 179 K C -0.046 176.690 176.600 0.228 0.000 1.025 179 K CA 0.246 56.659 56.287 0.209 0.000 1.104 179 K CB -0.066 32.519 32.500 0.141 0.000 0.855 179 K HN 0.307 nan 8.250 nan 0.000 0.531 180 D N 1.363 121.943 120.400 0.300 0.000 2.477 180 D HA 0.149 4.839 4.640 0.084 0.000 0.239 180 D C -1.063 175.491 176.300 0.423 0.000 1.102 180 D CA -0.402 53.792 54.000 0.323 0.000 0.901 180 D CB 0.525 41.513 40.800 0.313 0.000 1.026 180 D HN -0.304 nan 8.370 nan 0.000 0.515 181 V N 2.082 122.146 119.914 0.251 0.000 2.581 181 V HA 0.682 4.852 4.120 0.084 0.000 0.303 181 V C 1.112 177.074 176.094 -0.219 0.000 1.041 181 V CA -0.831 61.505 62.300 0.059 0.000 0.907 181 V CB 2.058 33.879 31.823 -0.004 0.000 0.994 181 V HN 0.587 nan 8.190 nan 0.000 0.442 182 G N 2.535 110.889 108.800 -0.744 0.000 4.699 182 G HA2 0.393 4.404 3.960 0.084 0.000 0.308 182 G HA3 0.393 4.404 3.960 0.084 0.000 0.308 182 G C 0.385 175.099 174.900 -0.310 0.000 1.399 182 G CA -0.001 44.471 45.100 -1.047 0.000 1.221 182 G HN 0.517 nan 8.290 nan 0.000 0.596 183 V N 0.338 120.195 119.914 -0.095 0.000 2.949 183 V HA 0.026 4.196 4.120 0.084 0.000 0.245 183 V C 1.714 177.820 176.094 0.020 0.000 1.086 183 V CA 1.588 63.928 62.300 0.067 0.000 1.097 183 V CB 0.507 32.327 31.823 -0.005 0.000 0.762 183 V HN 0.611 nan 8.190 nan 0.000 0.470 184 D N 0.306 120.694 120.400 -0.021 0.000 2.559 184 D HA 0.058 4.748 4.640 0.084 0.000 0.234 184 D C 0.285 176.577 176.300 -0.013 0.000 1.226 184 D CA -0.362 53.632 54.000 -0.011 0.000 0.830 184 D CB -0.718 40.078 40.800 -0.006 0.000 1.028 184 D HN 0.550 nan 8.370 nan 0.000 0.492 185 N N -0.034 118.648 118.700 -0.029 0.000 2.379 185 N HA 0.319 5.110 4.740 0.084 0.000 0.260 185 N C 1.373 176.884 175.510 0.001 0.000 1.254 185 N CA -0.063 52.981 53.050 -0.010 0.000 0.958 185 N CB 0.545 39.026 38.487 -0.011 0.000 1.208 185 N HN -0.088 nan 8.380 nan 0.000 0.532 186 A N -0.057 122.773 122.820 0.016 0.000 1.917 186 A HA -0.086 4.285 4.320 0.084 0.000 0.219 186 A C 2.043 179.639 177.584 0.020 0.000 1.182 186 A CA 2.177 54.225 52.037 0.019 0.000 0.633 186 A CB -1.775 17.238 19.000 0.022 0.000 0.819 186 A HN 0.827 nan 8.150 nan 0.000 0.448 187 G N -0.773 108.038 108.800 0.017 0.000 2.421 187 G HA2 0.011 4.021 3.960 0.084 0.000 0.216 187 G HA3 0.011 4.021 3.960 0.084 0.000 0.216 187 G C 1.762 176.647 174.900 -0.024 0.000 1.171 187 G CA 1.476 46.584 45.100 0.014 0.000 0.775 187 G HN 0.852 nan 8.290 nan 0.000 0.543 188 A N 0.754 123.534 122.820 -0.065 0.000 1.933 188 A HA 0.016 4.387 4.320 0.084 0.000 0.218 188 A C 2.303 179.844 177.584 -0.073 0.000 1.175 188 A CA 1.936 53.899 52.037 -0.124 0.000 0.628 188 A CB -0.328 18.629 19.000 -0.072 0.000 0.814 188 A HN 0.384 nan 8.150 nan 0.000 0.444 189 K N -0.263 120.123 120.400 -0.023 0.000 2.057 189 K HA -0.053 4.317 4.320 0.084 0.000 0.207 189 K C 2.315 178.927 176.600 0.019 0.000 1.049 189 K CA 1.089 57.373 56.287 -0.004 0.000 0.931 189 K CB -0.320 32.186 32.500 0.009 0.000 0.714 189 K HN 0.441 nan 8.250 nan 0.000 0.440 190 A N 1.265 124.124 122.820 0.065 0.000 1.877 190 A HA -0.098 4.273 4.320 0.084 0.000 0.216 190 A C 2.429 180.099 177.584 0.144 0.000 1.186 190 A CA 1.961 54.106 52.037 0.180 0.000 0.620 190 A CB -1.242 17.912 19.000 0.257 0.000 0.822 190 A HN 0.425 nan 8.150 nan 0.000 0.443 191 G N -0.310 108.471 108.800 -0.030 0.000 2.421 191 G HA2 -0.147 3.864 3.960 0.084 0.000 0.216 191 G HA3 -0.147 3.864 3.960 0.084 0.000 0.216 191 G C 1.484 176.185 174.900 -0.333 0.000 1.171 191 G CA 1.220 46.056 45.100 -0.440 0.000 0.775 191 G HN 0.469 nan 8.290 nan 0.000 0.543 192 L N 0.939 122.054 121.223 -0.180 0.000 2.093 192 L HA 0.044 4.434 4.340 0.084 0.000 0.208 192 L C 2.881 179.706 176.870 -0.076 0.000 1.085 192 L CA 2.328 57.098 54.840 -0.117 0.000 0.755 192 L CB -0.887 41.132 42.059 -0.066 0.000 0.904 192 L HN 0.180 nan 8.230 nan 0.000 0.435 193 T N -0.785 113.748 114.554 -0.036 0.000 2.746 193 T HA -0.211 4.189 4.350 0.084 0.000 0.267 193 T C 1.640 176.329 174.700 -0.019 0.000 1.039 193 T CA 1.786 63.880 62.100 -0.009 0.000 1.142 193 T CB -0.517 68.372 68.868 0.035 0.000 0.866 193 T HN 0.366 nan 8.240 nan 0.000 0.444 194 F N 1.462 121.326 119.950 -0.144 0.000 2.126 194 F HA -0.063 4.515 4.527 0.084 0.000 0.299 194 F C 1.960 177.655 175.800 -0.175 0.000 1.096 194 F CA 0.779 58.682 58.000 -0.161 0.000 1.255 194 F CB -0.412 38.366 39.000 -0.370 0.000 0.997 194 F HN 0.035 nan 8.300 nan 0.000 0.479 195 L N -0.189 120.998 121.223 -0.060 0.000 2.017 195 L HA -0.157 4.234 4.340 0.084 0.000 0.208 195 L C 2.226 179.046 176.870 -0.082 0.000 1.073 195 L CA 1.686 56.484 54.840 -0.070 0.000 0.745 195 L CB -0.961 41.040 42.059 -0.096 0.000 0.894 195 L HN 0.040 nan 8.230 nan 0.000 0.432 196 V N -0.203 119.660 119.914 -0.085 0.000 2.407 196 V HA -0.262 3.908 4.120 0.084 0.000 0.248 196 V C 2.230 178.267 176.094 -0.096 0.000 1.055 196 V CA 1.830 64.084 62.300 -0.076 0.000 1.049 196 V CB -0.834 30.953 31.823 -0.060 0.000 0.662 196 V HN 0.450 nan 8.190 nan 0.000 0.455 197 D N 0.102 120.418 120.400 -0.140 0.000 2.144 197 D HA -0.115 4.575 4.640 0.084 0.000 0.199 197 D C 2.139 178.354 176.300 -0.142 0.000 0.984 197 D CA 1.059 54.965 54.000 -0.157 0.000 0.834 197 D CB -0.183 40.485 40.800 -0.220 0.000 0.955 197 D HN 0.342 nan 8.370 nan 0.000 0.465 198 L N 0.338 121.464 121.223 -0.163 0.000 2.083 198 L HA -0.142 4.249 4.340 0.084 0.000 0.209 198 L C 2.400 179.273 176.870 0.006 0.000 1.083 198 L CA 0.752 55.590 54.840 -0.003 0.000 0.752 198 L CB -0.233 41.855 42.059 0.049 0.000 0.899 198 L HN 0.049 nan 8.230 nan 0.000 0.433 199 I N -0.830 119.715 120.570 -0.042 0.000 2.333 199 I HA -0.193 4.027 4.170 0.084 0.000 0.246 199 I C 2.377 178.445 176.117 -0.081 0.000 1.106 199 I CA 0.751 62.018 61.300 -0.055 0.000 1.411 199 I CB -0.258 37.708 38.000 -0.057 0.000 1.082 199 I HN 0.141 nan 8.210 nan 0.000 0.420 200 K N 0.749 121.099 120.400 -0.084 0.000 2.148 200 K HA -0.049 4.322 4.320 0.084 0.000 0.204 200 K C 1.200 177.729 176.600 -0.119 0.000 1.050 200 K CA 0.961 57.196 56.287 -0.087 0.000 0.942 200 K CB -0.500 31.956 32.500 -0.073 0.000 0.724 200 K HN 0.319 nan 8.250 nan 0.000 0.446 201 N N 1.310 119.911 118.700 -0.165 0.000 2.314 201 N HA -0.022 4.769 4.740 0.084 0.000 0.200 201 N C -0.472 174.739 175.510 -0.498 0.000 1.135 201 N CA 0.112 52.991 53.050 -0.284 0.000 0.835 201 N CB 0.403 38.744 38.487 -0.243 0.000 0.989 201 N HN -0.016 nan 8.380 nan 0.000 0.478 202 K N -0.129 120.085 120.400 -0.310 0.000 3.129 202 K HA -0.183 4.187 4.320 0.084 0.000 0.273 202 K C 0.114 176.566 176.600 -0.247 0.000 1.123 202 K CA 0.508 56.651 56.287 -0.239 0.000 0.800 202 K CB -2.420 29.966 32.500 -0.189 0.000 1.238 202 K HN 0.486 nan 8.250 nan 0.000 0.492 203 H N -1.194 117.873 119.070 -0.004 0.000 2.547 203 H HA 0.315 4.922 4.556 0.084 0.000 0.272 203 H C 0.980 176.328 175.328 0.034 0.000 0.971 203 H CA 0.561 56.623 56.048 0.023 0.000 1.245 203 H CB 0.475 30.258 29.762 0.036 0.000 1.440 203 H HN 0.244 nan 8.280 nan 0.000 0.540 204 M N 0.081 119.736 119.600 0.091 0.000 2.622 204 M HA 0.259 4.790 4.480 0.084 0.000 0.276 204 M C -1.004 175.283 176.300 -0.021 0.000 1.265 204 M CA -0.549 54.773 55.300 0.038 0.000 0.850 204 M CB 2.797 35.416 32.600 0.031 0.000 1.720 204 M HN -0.083 nan 8.290 nan 0.000 0.465 205 N N -0.353 118.320 118.700 -0.045 0.000 2.342 205 N HA 0.506 5.297 4.740 0.084 0.000 0.293 205 N C 0.365 175.829 175.510 -0.077 0.000 1.026 205 N CA -0.346 52.671 53.050 -0.054 0.000 0.857 205 N CB 2.110 40.571 38.487 -0.043 0.000 1.256 205 N HN 0.776 nan 8.380 nan 0.000 0.484 206 A N 1.405 124.183 122.820 -0.069 0.000 2.024 206 A HA -0.202 4.168 4.320 0.084 0.000 0.220 206 A C 1.490 179.029 177.584 -0.075 0.000 1.164 206 A CA 1.483 53.476 52.037 -0.075 0.000 0.643 206 A CB -0.308 18.657 19.000 -0.059 0.000 0.806 206 A HN 0.864 nan 8.150 nan 0.000 0.451 207 D N -0.984 119.379 120.400 -0.063 0.000 2.349 207 D HA -0.019 4.672 4.640 0.084 0.000 0.224 207 D C -0.012 176.251 176.300 -0.062 0.000 1.029 207 D CA 0.433 54.401 54.000 -0.054 0.000 0.879 207 D CB -0.909 39.867 40.800 -0.039 0.000 0.906 207 D HN 0.167 nan 8.370 nan 0.000 0.528 208 T N 2.646 117.148 114.554 -0.085 0.000 2.829 208 T HA 0.165 4.565 4.350 0.084 0.000 0.293 208 T C 0.064 174.696 174.700 -0.112 0.000 0.970 208 T CA 0.089 62.131 62.100 -0.097 0.000 1.168 208 T CB 0.786 69.575 68.868 -0.131 0.000 0.911 208 T HN 0.386 nan 8.240 nan 0.000 0.535 209 D N 1.738 122.093 120.400 -0.076 0.000 2.666 209 D HA 0.154 4.844 4.640 0.084 0.000 0.252 209 D C 1.056 177.322 176.300 -0.056 0.000 1.143 209 D CA -0.950 53.011 54.000 -0.064 0.000 1.096 209 D CB 0.080 40.871 40.800 -0.014 0.000 1.260 209 D HN 0.317 nan 8.370 nan 0.000 0.633 210 Y N 0.208 120.423 120.300 -0.143 0.000 2.097 210 Y HA -0.216 4.385 4.550 0.084 0.000 0.282 210 Y C 2.767 178.651 175.900 -0.027 0.000 1.152 210 Y CA 2.831 60.860 58.100 -0.118 0.000 1.136 210 Y CB -0.507 37.896 38.460 -0.094 0.000 0.975 210 Y HN 0.371 nan 8.280 nan 0.000 0.498 211 S N -0.217 115.625 115.700 0.236 0.000 2.359 211 S HA -0.173 4.348 4.470 0.084 0.000 0.224 211 S C 1.971 176.604 174.600 0.054 0.000 1.035 211 S CA 1.605 59.903 58.200 0.163 0.000 1.018 211 S CB -0.572 62.703 63.200 0.125 0.000 0.876 211 S HN 0.427 nan 8.310 nan 0.000 0.448 212 I N 2.031 122.615 120.570 0.024 0.000 2.179 212 I HA -0.134 4.087 4.170 0.084 0.000 0.242 212 I C 2.850 178.963 176.117 -0.006 0.000 1.088 212 I CA 1.499 62.802 61.300 0.005 0.000 1.357 212 I CB -1.970 36.025 38.000 -0.009 0.000 1.051 212 I HN 0.366 nan 8.210 nan 0.000 0.409 213 A N 0.376 123.170 122.820 -0.043 0.000 1.877 213 A HA -0.256 4.114 4.320 0.084 0.000 0.216 213 A C 2.389 179.968 177.584 -0.009 0.000 1.186 213 A CA 1.924 53.942 52.037 -0.031 0.000 0.620 213 A CB -0.757 18.194 19.000 -0.080 0.000 0.822 213 A HN 0.537 nan 8.150 nan 0.000 0.443 214 E N -0.129 120.018 120.200 -0.088 0.000 2.077 214 E HA -0.134 4.266 4.350 0.084 0.000 0.193 214 E C 2.100 178.736 176.600 0.061 0.000 0.989 214 E CA 1.133 57.513 56.400 -0.034 0.000 0.800 214 E CB -0.275 29.381 29.700 -0.073 0.000 0.746 214 E HN 0.525 nan 8.360 nan 0.000 0.452 215 A N 1.166 124.013 122.820 0.045 0.000 1.898 215 A HA -0.058 4.312 4.320 0.084 0.000 0.216 215 A C 2.404 180.011 177.584 0.039 0.000 1.181 215 A CA 1.737 53.801 52.037 0.044 0.000 0.620 215 A CB -0.770 18.252 19.000 0.035 0.000 0.819 215 A HN 0.426 nan 8.150 nan 0.000 0.442 216 A N -1.265 121.585 122.820 0.049 0.000 1.902 216 A HA -0.040 4.330 4.320 0.084 0.000 0.217 216 A C 2.071 179.685 177.584 0.051 0.000 1.181 216 A CA 1.632 53.696 52.037 0.046 0.000 0.623 216 A CB -0.697 18.339 19.000 0.059 0.000 0.818 216 A HN 0.638 nan 8.150 nan 0.000 0.443 217 F N 1.202 121.140 119.950 -0.020 0.000 2.113 217 F HA -0.108 4.470 4.527 0.085 0.000 0.297 217 F C 1.926 177.702 175.800 -0.039 0.000 1.103 217 F CA 1.919 59.903 58.000 -0.026 0.000 1.248 217 F CB -0.412 38.564 39.000 -0.039 0.000 0.999 217 F HN 0.294 nan 8.300 nan 0.000 0.475 218 N N -0.185 118.531 118.700 0.027 0.000 2.520 218 N HA -0.112 4.678 4.740 0.084 0.000 0.185 218 N C 1.073 176.521 175.510 -0.104 0.000 1.068 218 N CA 0.451 53.472 53.050 -0.049 0.000 0.911 218 N CB -0.063 38.449 38.487 0.040 0.000 0.961 218 N HN 0.340 nan 8.380 nan 0.000 0.446 219 K N -0.006 120.334 120.400 -0.099 0.000 2.374 219 K HA 0.110 4.480 4.320 0.084 0.000 0.196 219 K C 0.737 177.264 176.600 -0.121 0.000 1.023 219 K CA 0.045 56.283 56.287 -0.082 0.000 1.103 219 K CB 0.837 33.312 32.500 -0.041 0.000 0.848 219 K HN 0.132 nan 8.250 nan 0.000 0.528 220 G N 2.359 111.028 108.800 -0.218 0.000 2.176 220 G HA2 -0.291 3.719 3.960 0.084 0.000 0.252 220 G HA3 -0.291 3.719 3.960 0.084 0.000 0.252 220 G C 0.420 175.236 174.900 -0.140 0.000 1.024 220 G CA 0.578 45.539 45.100 -0.232 0.000 0.755 220 G HN 0.483 nan 8.290 nan 0.000 0.507 221 E N -1.050 119.090 120.200 -0.100 0.000 2.250 221 E HA 0.098 4.499 4.350 0.084 0.000 0.192 221 E C 1.120 177.716 176.600 -0.007 0.000 0.986 221 E CA 0.936 57.313 56.400 -0.038 0.000 0.849 221 E CB 0.424 30.115 29.700 -0.014 0.000 0.797 221 E HN 0.355 nan 8.360 nan 0.000 0.482 222 T N -0.862 113.697 114.554 0.007 0.000 2.863 222 T HA 0.465 4.865 4.350 0.084 0.000 0.285 222 T C 0.496 175.269 174.700 0.123 0.000 1.009 222 T CA -0.182 61.971 62.100 0.089 0.000 0.989 222 T CB 1.694 70.656 68.868 0.157 0.000 1.004 222 T HN 0.024 nan 8.240 nan 0.000 0.455 223 A N 4.747 127.653 122.820 0.143 0.000 2.067 223 A HA 0.328 4.699 4.320 0.084 0.000 0.219 223 A C 0.852 178.654 177.584 0.364 0.000 1.158 223 A CA 0.971 53.119 52.037 0.185 0.000 0.661 223 A CB -0.286 18.789 19.000 0.125 0.000 0.801 223 A HN 0.768 nan 8.150 nan 0.000 0.452 224 M N -2.885 116.923 119.600 0.346 0.000 2.622 224 M HA 0.501 5.031 4.480 0.084 0.000 0.276 224 M C -0.636 175.746 176.300 0.137 0.000 1.265 224 M CA -0.306 55.146 55.300 0.253 0.000 0.850 224 M CB 2.486 35.144 32.600 0.095 0.000 1.720 224 M HN 0.047 nan 8.290 nan 0.000 0.465 225 T N 0.547 115.020 114.554 -0.135 0.000 2.769 225 T HA 0.753 5.153 4.350 0.084 0.000 0.306 225 T C -2.137 172.460 174.700 -0.172 0.000 1.400 225 T CA -0.546 61.477 62.100 -0.127 0.000 1.007 225 T CB 1.503 70.184 68.868 -0.311 0.000 1.392 225 T HN 0.586 nan 8.240 nan 0.000 0.500 226 I N 3.441 123.974 120.570 -0.061 0.000 2.447 226 I HA 0.558 4.779 4.170 0.084 0.000 0.287 226 I C -0.319 175.865 176.117 0.112 0.000 1.023 226 I CA -0.724 60.529 61.300 -0.080 0.000 1.083 226 I CB 1.740 39.575 38.000 -0.275 0.000 1.245 226 I HN 0.507 nan 8.210 nan 0.000 0.434 227 N N 2.854 121.552 118.700 -0.003 0.000 3.179 227 N HA 0.533 5.323 4.740 0.084 0.000 0.250 227 N C -0.874 174.410 175.510 -0.377 0.000 1.507 227 N CA -0.349 52.697 53.050 -0.006 0.000 0.883 227 N CB 2.392 40.848 38.487 -0.052 0.000 1.435 227 N HN 0.644 nan 8.380 nan 0.000 0.532 228 G N -0.033 108.100 108.800 -1.112 0.000 2.613 228 G HA2 0.468 4.479 3.960 0.084 0.000 0.303 228 G HA3 0.468 4.479 3.960 0.084 0.000 0.303 228 G C -1.928 171.906 174.900 -1.776 0.000 1.312 228 G CA -1.035 43.022 45.100 -1.738 0.000 1.036 228 G HN 0.329 nan 8.290 nan 0.000 0.513 229 P HA -0.102 nan 4.420 nan 0.000 0.218 229 P C 1.344 177.890 177.300 -1.256 0.000 1.148 229 P CA 1.525 63.359 63.100 -2.111 0.000 0.822 229 P CB -0.008 30.886 31.700 -1.343 0.000 0.784 230 W N -0.262 120.747 121.300 -0.485 0.000 2.421 230 W HA 0.058 4.768 4.660 0.083 0.000 0.270 230 W C 1.739 178.192 176.519 -0.110 0.000 1.233 230 W CA 0.938 58.147 57.345 -0.227 0.000 1.226 230 W CB -1.786 27.598 29.460 -0.127 0.000 1.121 230 W HN -0.128 nan 8.180 nan 0.000 0.579 231 A N -0.318 122.255 122.820 -0.411 0.000 2.147 231 A HA 0.098 4.469 4.320 0.084 0.000 0.211 231 A C 1.538 179.157 177.584 0.060 0.000 1.160 231 A CA 0.581 52.587 52.037 -0.052 0.000 0.781 231 A CB -1.097 17.839 19.000 -0.108 0.000 0.842 231 A HN 0.353 nan 8.150 nan 0.000 0.475 232 W N 1.535 122.768 121.300 -0.111 0.000 2.338 232 W HA -0.214 4.497 4.660 0.085 0.000 0.304 232 W C 2.742 179.258 176.519 -0.006 0.000 1.212 232 W CA 1.327 58.632 57.345 -0.067 0.000 1.264 232 W CB -1.587 27.890 29.460 0.027 0.000 1.142 232 W HN 0.547 nan 8.180 nan 0.000 0.512 233 S N 0.059 115.905 115.700 0.244 0.000 2.382 233 S HA -0.229 4.292 4.470 0.084 0.000 0.228 233 S C 1.538 176.212 174.600 0.123 0.000 1.027 233 S CA 1.545 59.848 58.200 0.171 0.000 0.991 233 S CB -1.182 62.098 63.200 0.133 0.000 0.823 233 S HN 0.452 nan 8.310 nan 0.000 0.469 234 N N 1.291 120.058 118.700 0.112 0.000 2.188 234 N HA 0.090 4.881 4.740 0.084 0.000 0.184 234 N C 1.687 177.228 175.510 0.052 0.000 1.018 234 N CA 1.455 54.557 53.050 0.087 0.000 0.858 234 N CB -0.318 38.233 38.487 0.107 0.000 0.989 234 N HN 0.458 nan 8.380 nan 0.000 0.426 235 I N 0.930 121.503 120.570 0.004 0.000 2.439 235 I HA -0.172 4.048 4.170 0.084 0.000 0.251 235 I C 1.374 177.490 176.117 -0.002 0.000 1.139 235 I CA 0.820 62.058 61.300 -0.103 0.000 1.438 235 I CB -0.245 37.453 38.000 -0.504 0.000 1.085 235 I HN 0.039 nan 8.210 nan 0.000 0.427 236 D N 0.941 121.400 120.400 0.098 0.000 2.117 236 D HA -0.169 4.521 4.640 0.084 0.000 0.197 236 D C 2.370 178.729 176.300 0.098 0.000 0.987 236 D CA 2.206 56.306 54.000 0.165 0.000 0.829 236 D CB -0.366 40.532 40.800 0.163 0.000 0.961 236 D HN 0.399 nan 8.370 nan 0.000 0.460 237 T N -1.151 113.447 114.554 0.074 0.000 2.951 237 T HA -0.112 4.288 4.350 0.084 0.000 0.268 237 T C 1.996 176.718 174.700 0.038 0.000 1.073 237 T CA 1.526 63.658 62.100 0.053 0.000 1.134 237 T CB -0.356 68.542 68.868 0.050 0.000 0.884 237 T HN 0.101 nan 8.240 nan 0.000 0.479 238 S N 1.207 116.926 115.700 0.032 0.000 2.474 238 S HA 0.030 4.550 4.470 0.084 0.000 0.235 238 S C 1.223 175.826 174.600 0.006 0.000 0.997 238 S CA 0.630 58.836 58.200 0.011 0.000 0.949 238 S CB -0.494 62.702 63.200 -0.007 0.000 0.766 238 S HN 0.459 nan 8.310 nan 0.000 0.517 239 K N -0.633 119.786 120.400 0.031 0.000 3.547 239 K HA -0.113 4.257 4.320 0.084 0.000 0.309 239 K C -0.174 176.440 176.600 0.023 0.000 1.324 239 K CA 0.838 57.143 56.287 0.029 0.000 0.988 239 K CB -2.725 29.781 32.500 0.009 0.000 1.261 239 K HN 0.486 nan 8.250 nan 0.000 0.444 240 V N 2.334 122.255 119.914 0.012 0.000 2.599 240 V HA -0.018 4.152 4.120 0.084 0.000 0.300 240 V C 0.971 177.117 176.094 0.087 0.000 1.034 240 V CA -0.202 62.084 62.300 -0.023 0.000 1.115 240 V CB 0.867 32.601 31.823 -0.149 0.000 0.934 240 V HN 0.238 nan 8.190 nan 0.000 0.485 241 N N 4.948 123.662 118.700 0.022 0.000 2.402 241 N HA 0.247 5.037 4.740 0.084 0.000 0.252 241 N C -0.820 174.700 175.510 0.015 0.000 1.118 241 N CA -0.230 52.822 53.050 0.002 0.000 0.945 241 N CB 0.089 38.547 38.487 -0.048 0.000 1.147 241 N HN 0.595 nan 8.380 nan 0.000 0.495 242 Y N 0.966 121.171 120.300 -0.159 0.000 2.633 242 Y HA 0.914 5.514 4.550 0.084 0.000 0.339 242 Y C 0.091 175.735 175.900 -0.427 0.000 1.045 242 Y CA -1.489 56.465 58.100 -0.243 0.000 1.098 242 Y CB 0.868 39.316 38.460 -0.020 0.000 1.296 242 Y HN 0.347 nan 8.280 nan 0.000 0.494 243 G N 0.142 108.498 108.800 -0.740 0.000 2.642 243 G HA2 0.615 4.625 3.960 0.084 0.000 0.293 243 G HA3 0.615 4.625 3.960 0.084 0.000 0.293 243 G C -2.224 172.448 174.900 -0.380 0.000 1.341 243 G CA -1.147 43.509 45.100 -0.740 0.000 0.916 243 G HN 0.683 nan 8.290 nan 0.000 0.474 244 V N -0.033 119.780 119.914 -0.169 0.000 2.656 244 V HA 0.837 5.007 4.120 0.084 0.000 0.307 244 V C 0.160 176.288 176.094 0.057 0.000 1.051 244 V CA -0.432 61.849 62.300 -0.031 0.000 0.893 244 V CB 1.607 33.334 31.823 -0.160 0.000 0.999 244 V HN 1.010 nan 8.190 nan 0.000 0.426 245 T N 2.123 116.728 114.554 0.085 0.000 2.681 245 T HA 0.486 4.887 4.350 0.084 0.000 0.296 245 T C -0.924 173.757 174.700 -0.033 0.000 1.157 245 T CA -0.264 61.849 62.100 0.022 0.000 1.025 245 T CB 1.899 70.770 68.868 0.005 0.000 1.441 245 T HN 0.610 nan 8.240 nan 0.000 0.504 246 V N 2.950 122.826 119.914 -0.063 0.000 2.788 246 V HA 0.317 4.488 4.120 0.084 0.000 0.307 246 V C 0.242 176.270 176.094 -0.111 0.000 1.069 246 V CA 0.128 62.382 62.300 -0.078 0.000 1.173 246 V CB -0.143 31.631 31.823 -0.081 0.000 0.925 246 V HN 0.717 nan 8.190 nan 0.000 0.492 247 L N 7.801 128.961 121.223 -0.104 0.000 2.467 247 L HA 0.287 4.677 4.340 0.084 0.000 0.270 247 L C -1.958 174.806 176.870 -0.176 0.000 1.205 247 L CA -1.346 53.407 54.840 -0.144 0.000 0.828 247 L CB 0.132 42.151 42.059 -0.066 0.000 1.101 247 L HN 0.556 nan 8.230 nan 0.000 0.479 248 P HA 0.064 nan 4.420 nan 0.000 0.269 248 P C -0.637 176.628 177.300 -0.060 0.000 1.215 248 P CA -0.372 62.513 63.100 -0.359 0.000 0.780 248 P CB 0.491 31.674 31.700 -0.862 0.000 0.898 249 T N -1.091 113.473 114.554 0.017 0.000 2.874 249 T HA 0.556 4.956 4.350 0.084 0.000 0.281 249 T C -0.796 174.081 174.700 0.296 0.000 0.994 249 T CA -0.394 61.780 62.100 0.124 0.000 1.015 249 T CB 0.343 69.226 68.868 0.025 0.000 1.028 249 T HN 0.180 nan 8.240 nan 0.000 0.523 250 F N 1.397 121.363 119.950 0.027 0.000 2.536 250 F HA 0.485 5.062 4.527 0.084 0.000 0.322 250 F C 0.358 176.095 175.800 -0.105 0.000 1.144 250 F CA -1.519 56.425 58.000 -0.094 0.000 0.924 250 F CB 1.095 39.946 39.000 -0.249 0.000 1.181 250 F HN 0.894 nan 8.300 nan 0.000 0.438 251 K N 4.428 124.463 120.400 -0.609 0.000 3.071 251 K HA -0.192 4.179 4.320 0.084 0.000 0.265 251 K C 0.936 177.385 176.600 -0.251 0.000 1.060 251 K CA 0.845 56.821 56.287 -0.520 0.000 0.767 251 K CB -1.646 30.411 32.500 -0.739 0.000 1.241 251 K HN 1.428 nan 8.250 nan 0.000 0.486 252 G N -0.386 108.325 108.800 -0.149 0.000 2.184 252 G HA2 -0.366 3.645 3.960 0.084 0.000 0.264 252 G HA3 -0.366 3.645 3.960 0.084 0.000 0.264 252 G C -0.039 174.823 174.900 -0.063 0.000 0.975 252 G CA 0.977 46.025 45.100 -0.088 0.000 0.642 252 G HN 0.474 nan 8.290 nan 0.000 0.536 253 Q N 0.189 119.953 119.800 -0.060 0.000 2.257 253 Q HA 0.537 4.928 4.340 0.084 0.000 0.262 253 Q C -2.667 173.338 176.000 0.009 0.000 0.997 253 Q CA -2.279 53.506 55.803 -0.030 0.000 0.873 253 Q CB 1.728 30.443 28.738 -0.039 0.000 1.312 253 Q HN 0.046 nan 8.270 nan 0.000 0.450 254 P HA -0.010 nan 4.420 nan 0.000 0.267 254 P C -0.863 176.444 177.300 0.012 0.000 1.205 254 P CA 0.437 63.535 63.100 -0.004 0.000 0.765 254 P CB 0.697 32.379 31.700 -0.029 0.000 0.828 255 S N 3.586 119.313 115.700 0.046 0.000 2.533 255 S HA 0.077 4.597 4.470 0.084 0.000 0.282 255 S C 0.196 174.778 174.600 -0.029 0.000 1.304 255 S CA -0.038 58.189 58.200 0.045 0.000 1.063 255 S CB -0.133 63.169 63.200 0.171 0.000 0.881 255 S HN 0.216 nan 8.310 nan 0.000 0.493 256 K N 5.113 125.458 120.400 -0.092 0.000 2.299 256 K HA 0.326 4.696 4.320 0.084 0.000 0.268 256 K C -2.529 173.997 176.600 -0.123 0.000 1.075 256 K CA -1.686 54.541 56.287 -0.100 0.000 0.936 256 K CB 0.916 33.355 32.500 -0.103 0.000 1.228 256 K HN 0.372 nan 8.250 nan 0.000 0.454 257 P HA 0.173 nan 4.420 nan 0.000 0.284 257 P C -0.667 176.632 177.300 -0.001 0.000 1.258 257 P CA -0.584 62.495 63.100 -0.036 0.000 0.824 257 P CB 0.668 32.368 31.700 0.000 0.000 1.038 258 F N 0.320 120.356 119.950 0.143 0.000 2.459 258 F HA 0.125 4.702 4.527 0.084 0.000 0.346 258 F C 0.818 176.672 175.800 0.090 0.000 1.128 258 F CA 0.257 58.324 58.000 0.112 0.000 1.268 258 F CB 0.351 39.390 39.000 0.064 0.000 1.161 258 F HN -0.025 nan 8.300 nan 0.000 0.583 259 V N 2.231 122.348 119.914 0.339 0.000 2.417 259 V HA 0.660 4.830 4.120 0.084 0.000 0.291 259 V C 0.309 176.574 176.094 0.286 0.000 1.024 259 V CA -0.830 61.623 62.300 0.255 0.000 0.861 259 V CB 1.260 33.234 31.823 0.251 0.000 0.985 259 V HN 0.886 nan 8.190 nan 0.000 0.436 260 G N 2.995 111.929 108.800 0.223 0.000 2.379 260 G HA2 0.608 4.619 3.960 0.084 0.000 0.327 260 G HA3 0.608 4.619 3.960 0.084 0.000 0.327 260 G C -1.131 173.886 174.900 0.195 0.000 1.145 260 G CA -0.478 44.769 45.100 0.244 0.000 0.905 260 G HN 0.552 nan 8.290 nan 0.000 0.466 261 V N 3.649 123.737 119.914 0.290 0.000 2.349 261 V HA 0.199 4.370 4.120 0.084 0.000 0.284 261 V C 0.006 176.142 176.094 0.070 0.000 1.014 261 V CA -0.804 61.533 62.300 0.061 0.000 0.826 261 V CB 1.223 32.921 31.823 -0.208 0.000 1.009 261 V HN 0.757 nan 8.190 nan 0.000 0.431 262 L N 5.755 127.004 121.223 0.044 0.000 2.615 262 L HA 0.278 4.669 4.340 0.084 0.000 0.271 262 L C 0.350 177.242 176.870 0.036 0.000 1.183 262 L CA 1.374 56.242 54.840 0.047 0.000 0.933 262 L CB 0.231 42.346 42.059 0.094 0.000 1.199 262 L HN 0.720 nan 8.230 nan 0.000 0.487 263 S N 3.510 119.192 115.700 -0.030 0.000 2.599 263 S HA 0.895 5.416 4.470 0.084 0.000 0.294 263 S C -0.651 173.970 174.600 0.036 0.000 1.094 263 S CA -0.365 57.826 58.200 -0.014 0.000 0.931 263 S CB 1.850 64.997 63.200 -0.089 0.000 1.093 263 S HN 0.907 nan 8.310 nan 0.000 0.488 264 A N 1.251 124.057 122.820 -0.024 0.000 2.285 264 A HA 0.761 5.132 4.320 0.084 0.000 0.310 264 A C 0.220 177.836 177.584 0.053 0.000 1.266 264 A CA -0.594 51.242 52.037 -0.336 0.000 0.832 264 A CB 0.299 18.834 19.000 -0.775 0.000 1.163 264 A HN 0.896 nan 8.150 nan 0.000 0.499 265 G N 1.204 110.004 108.800 0.000 0.000 2.410 265 G HA2 0.585 4.596 3.960 0.084 0.000 0.330 265 G HA3 0.585 4.596 3.960 0.084 0.000 0.330 265 G C -0.565 174.252 174.900 -0.138 0.000 1.142 265 G CA -0.622 44.393 45.100 -0.142 0.000 0.902 265 G HN 0.675 nan 8.290 nan 0.000 0.491 266 I N 1.714 122.247 120.570 -0.063 0.000 2.336 266 I HA 0.126 4.346 4.170 0.084 0.000 0.292 266 I C 0.058 176.155 176.117 -0.032 0.000 0.991 266 I CA -0.945 60.339 61.300 -0.027 0.000 1.227 266 I CB 1.530 39.551 38.000 0.035 0.000 1.366 266 I HN 0.340 nan 8.210 nan 0.000 0.466 267 N N 4.512 123.203 118.700 -0.016 0.000 2.411 267 N HA 0.007 4.797 4.740 0.084 0.000 0.261 267 N C 0.884 176.381 175.510 -0.023 0.000 1.248 267 N CA 0.299 53.361 53.050 0.020 0.000 0.885 267 N CB 1.496 39.973 38.487 -0.017 0.000 1.062 267 N HN 0.799 nan 8.380 nan 0.000 0.471 268 A N 3.932 126.735 122.820 -0.028 0.000 2.024 268 A HA -0.088 4.282 4.320 0.084 0.000 0.220 268 A C 1.802 179.356 177.584 -0.050 0.000 1.164 268 A CA 1.813 53.829 52.037 -0.035 0.000 0.643 268 A CB -0.376 18.603 19.000 -0.036 0.000 0.806 268 A HN 0.744 nan 8.150 nan 0.000 0.451 269 A N -0.780 121.994 122.820 -0.076 0.000 2.251 269 A HA 0.354 4.724 4.320 0.084 0.000 0.209 269 A C 1.309 178.850 177.584 -0.073 0.000 1.187 269 A CA 0.669 52.656 52.037 -0.082 0.000 0.823 269 A CB -0.447 18.484 19.000 -0.116 0.000 0.846 269 A HN 0.433 nan 8.150 nan 0.000 0.486 270 S N 1.225 116.886 115.700 -0.064 0.000 2.531 270 S HA 0.292 4.812 4.470 0.084 0.000 0.279 270 S C -1.375 173.202 174.600 -0.037 0.000 1.305 270 S CA -0.952 57.214 58.200 -0.056 0.000 1.058 270 S CB 0.793 63.962 63.200 -0.052 0.000 0.899 270 S HN 0.315 nan 8.310 nan 0.000 0.493 271 P HA 0.177 nan 4.420 nan 0.000 0.257 271 P C -0.464 176.829 177.300 -0.012 0.000 1.281 271 P CA 0.051 63.137 63.100 -0.022 0.000 0.826 271 P CB 0.029 31.714 31.700 -0.025 0.000 1.237 272 N N 0.562 119.254 118.700 -0.013 0.000 2.535 272 N HA 0.130 4.921 4.740 0.084 0.000 0.294 272 N C 0.888 176.405 175.510 0.012 0.000 1.408 272 N CA -0.236 52.815 53.050 0.002 0.000 0.927 272 N CB 0.617 39.100 38.487 -0.008 0.000 1.276 272 N HN 0.188 nan 8.380 nan 0.000 0.505 273 K N 0.618 121.026 120.400 0.014 0.000 2.211 273 K HA -0.077 4.294 4.320 0.084 0.000 0.203 273 K C 1.000 177.628 176.600 0.048 0.000 1.050 273 K CA 1.096 57.399 56.287 0.028 0.000 0.945 273 K CB 0.372 32.886 32.500 0.023 0.000 0.732 273 K HN 0.142 nan 8.250 nan 0.000 0.451 274 E N 0.972 121.202 120.200 0.050 0.000 2.072 274 E HA -0.072 4.329 4.350 0.084 0.000 0.190 274 E C 1.848 178.510 176.600 0.104 0.000 0.982 274 E CA 0.693 57.133 56.400 0.067 0.000 0.803 274 E CB -0.050 29.684 29.700 0.056 0.000 0.755 274 E HN 0.143 nan 8.360 nan 0.000 0.453 275 L N 0.297 121.590 121.223 0.116 0.000 2.093 275 L HA -0.142 4.249 4.340 0.084 0.000 0.208 275 L C 2.383 179.330 176.870 0.128 0.000 1.085 275 L CA 1.065 56.032 54.840 0.211 0.000 0.755 275 L CB -0.444 41.735 42.059 0.200 0.000 0.904 275 L HN 0.174 nan 8.230 nan 0.000 0.435 276 A N 0.136 122.982 122.820 0.044 0.000 1.877 276 A HA -0.253 4.117 4.320 0.084 0.000 0.216 276 A C 2.385 179.994 177.584 0.043 0.000 1.186 276 A CA 1.960 54.007 52.037 0.016 0.000 0.620 276 A CB -0.439 18.571 19.000 0.017 0.000 0.822 276 A HN 0.330 nan 8.150 nan 0.000 0.443 277 K N -0.325 120.106 120.400 0.052 0.000 2.009 277 K HA -0.255 4.116 4.320 0.084 0.000 0.210 277 K C 2.062 178.639 176.600 -0.038 0.000 1.049 277 K CA 1.934 58.221 56.287 0.001 0.000 0.929 277 K CB -0.201 32.337 32.500 0.064 0.000 0.714 277 K HN 0.372 nan 8.250 nan 0.000 0.440 278 E N 0.353 120.611 120.200 0.096 0.000 2.070 278 E HA -0.234 4.167 4.350 0.084 0.000 0.197 278 E C 1.765 178.535 176.600 0.284 0.000 1.004 278 E CA 1.791 58.324 56.400 0.221 0.000 0.805 278 E CB -0.506 29.407 29.700 0.355 0.000 0.744 278 E HN 0.416 nan 8.360 nan 0.000 0.451 279 F N 0.370 120.289 119.950 -0.052 0.000 2.102 279 F HA -0.090 4.469 4.527 0.054 0.000 0.298 279 F C 1.870 177.611 175.800 -0.099 0.000 1.105 279 F CA 1.507 59.309 58.000 -0.329 0.000 1.239 279 F CB -0.239 38.201 39.000 -0.933 0.000 0.991 279 F HN 0.057 nan 8.300 nan 0.000 0.474 280 L N -0.067 121.035 121.223 -0.202 0.000 2.027 280 L HA -0.160 4.231 4.340 0.084 0.000 0.206 280 L C 2.456 179.086 176.870 -0.399 0.000 1.074 280 L CA 1.690 56.305 54.840 -0.375 0.000 0.745 280 L CB -0.733 41.021 42.059 -0.507 0.000 0.898 280 L HN 0.165 nan 8.230 nan 0.000 0.433 281 E N -0.077 119.855 120.200 -0.447 0.000 2.051 281 E HA -0.097 4.304 4.350 0.084 0.000 0.189 281 E C 1.310 177.898 176.600 -0.020 0.000 0.979 281 E CA 0.847 57.007 56.400 -0.401 0.000 0.803 281 E CB 0.067 29.335 29.700 -0.720 0.000 0.761 281 E HN 0.477 nan 8.360 nan 0.000 0.451 282 N N -0.856 117.850 118.700 0.010 0.000 2.236 282 N HA 0.040 4.831 4.740 0.084 0.000 0.196 282 N C 0.378 175.748 175.510 -0.233 0.000 1.114 282 N CA 0.431 53.470 53.050 -0.018 0.000 0.859 282 N CB 0.602 39.101 38.487 0.020 0.000 0.982 282 N HN 0.202 nan 8.380 nan 0.000 0.493 283 Y N -0.587 119.623 120.300 -0.150 0.000 2.784 283 Y HA 0.205 4.804 4.550 0.082 0.000 0.267 283 Y C 1.720 177.437 175.900 -0.305 0.000 1.117 283 Y CA -0.267 57.716 58.100 -0.194 0.000 1.231 283 Y CB -0.028 38.320 38.460 -0.187 0.000 1.441 283 Y HN -0.126 nan 8.280 nan 0.000 0.469 284 L N 0.061 121.084 121.223 -0.333 0.000 2.084 284 L HA 0.168 4.558 4.340 0.084 0.000 0.202 284 L C 0.800 177.602 176.870 -0.112 0.000 1.074 284 L CA 1.655 56.333 54.840 -0.270 0.000 0.757 284 L CB -0.457 41.400 42.059 -0.338 0.000 0.918 284 L HN 0.100 nan 8.230 nan 0.000 0.444 285 L N 1.448 122.639 121.223 -0.053 0.000 2.672 285 L HA 0.165 4.555 4.340 0.084 0.000 0.238 285 L C -0.120 176.760 176.870 0.015 0.000 1.392 285 L CA -0.032 54.833 54.840 0.041 0.000 1.238 285 L CB -1.298 40.895 42.059 0.223 0.000 1.548 285 L HN 0.423 nan 8.230 nan 0.000 0.423 286 T N -6.328 108.187 114.554 -0.066 0.000 2.883 286 T HA 0.277 4.678 4.350 0.084 0.000 0.296 286 T C 0.593 175.188 174.700 -0.175 0.000 1.117 286 T CA -0.881 61.165 62.100 -0.091 0.000 1.006 286 T CB 2.009 70.812 68.868 -0.108 0.000 1.191 286 T HN -0.029 nan 8.240 nan 0.000 0.508 287 D N 0.814 121.118 120.400 -0.161 0.000 2.104 287 D HA -0.089 4.601 4.640 0.084 0.000 0.194 287 D C 1.758 177.805 176.300 -0.422 0.000 0.994 287 D CA 1.654 55.478 54.000 -0.294 0.000 0.830 287 D CB -0.086 40.685 40.800 -0.048 0.000 0.959 287 D HN 0.765 nan 8.370 nan 0.000 0.452 288 E N 0.383 120.452 120.200 -0.218 0.000 2.110 288 E HA -0.045 4.355 4.350 0.084 0.000 0.193 288 E C 2.205 178.699 176.600 -0.176 0.000 0.988 288 E CA 1.177 57.478 56.400 -0.166 0.000 0.804 288 E CB -0.721 28.925 29.700 -0.090 0.000 0.745 288 E HN 0.317 nan 8.360 nan 0.000 0.458 289 G N 1.016 109.712 108.800 -0.173 0.000 2.414 289 G HA2 -0.210 3.801 3.960 0.084 0.000 0.215 289 G HA3 -0.210 3.801 3.960 0.084 0.000 0.215 289 G C 1.541 176.344 174.900 -0.161 0.000 1.188 289 G CA 0.638 45.659 45.100 -0.132 0.000 0.783 289 G HN 0.149 nan 8.290 nan 0.000 0.537 290 L N 0.362 121.428 121.223 -0.262 0.000 2.083 290 L HA -0.053 4.337 4.340 0.084 0.000 0.209 290 L C 2.752 179.464 176.870 -0.265 0.000 1.083 290 L CA 1.465 56.163 54.840 -0.237 0.000 0.752 290 L CB -0.409 41.501 42.059 -0.249 0.000 0.899 290 L HN 0.409 nan 8.230 nan 0.000 0.433 291 E N 0.708 120.600 120.200 -0.512 0.000 2.077 291 E HA -0.252 4.148 4.350 0.084 0.000 0.193 291 E C 2.228 178.801 176.600 -0.045 0.000 0.989 291 E CA 1.278 57.551 56.400 -0.210 0.000 0.800 291 E CB 0.029 29.609 29.700 -0.200 0.000 0.746 291 E HN 0.444 nan 8.360 nan 0.000 0.452 292 A N 0.584 123.365 122.820 -0.066 0.000 1.877 292 A HA -0.147 4.223 4.320 0.084 0.000 0.216 292 A C 2.422 180.003 177.584 -0.004 0.000 1.186 292 A CA 1.637 53.664 52.037 -0.016 0.000 0.620 292 A CB -0.727 18.270 19.000 -0.005 0.000 0.822 292 A HN 0.237 nan 8.150 nan 0.000 0.443 293 V N 0.582 120.490 119.914 -0.009 0.000 2.358 293 V HA -0.231 3.939 4.120 0.084 0.000 0.246 293 V C 2.397 178.501 176.094 0.016 0.000 1.047 293 V CA 2.275 64.573 62.300 -0.002 0.000 1.035 293 V CB -1.101 30.725 31.823 0.004 0.000 0.658 293 V HN 0.739 nan 8.190 nan 0.000 0.452 294 N N 0.322 119.055 118.700 0.055 0.000 2.166 294 N HA -0.167 4.624 4.740 0.084 0.000 0.186 294 N C 1.756 177.310 175.510 0.074 0.000 1.019 294 N CA 1.359 54.467 53.050 0.098 0.000 0.856 294 N CB -0.139 38.472 38.487 0.206 0.000 0.993 294 N HN 0.435 nan 8.380 nan 0.000 0.426 295 K N -0.536 119.899 120.400 0.059 0.000 2.217 295 K HA -0.093 4.277 4.320 0.084 0.000 0.202 295 K C 1.093 177.701 176.600 0.013 0.000 1.051 295 K CA 1.019 57.333 56.287 0.045 0.000 0.952 295 K CB -0.010 32.514 32.500 0.041 0.000 0.736 295 K HN 0.270 nan 8.250 nan 0.000 0.453 296 D N 0.841 121.234 120.400 -0.011 0.000 2.110 296 D HA -0.029 4.661 4.640 0.084 0.000 0.202 296 D C -0.191 176.073 176.300 -0.061 0.000 0.975 296 D CA 1.227 55.194 54.000 -0.056 0.000 0.839 296 D CB 0.443 41.185 40.800 -0.097 0.000 0.996 296 D HN -0.089 nan 8.370 nan 0.000 0.464 297 K N 0.351 120.726 120.400 -0.042 0.000 2.581 297 K HA 0.286 4.657 4.320 0.084 0.000 0.249 297 K C -2.639 173.967 176.600 0.011 0.000 0.966 297 K CA -1.750 54.521 56.287 -0.027 0.000 0.811 297 K CB 2.863 35.325 32.500 -0.063 0.000 1.223 297 K HN -0.012 nan 8.250 nan 0.000 0.438 298 P HA -0.048 nan 4.420 nan 0.000 0.262 298 P C 0.096 177.422 177.300 0.042 0.000 1.182 298 P CA 0.232 63.369 63.100 0.062 0.000 0.761 298 P CB 0.772 32.525 31.700 0.087 0.000 0.795 299 L N 1.927 123.189 121.223 0.065 0.000 2.477 299 L HA 0.167 4.557 4.340 0.084 0.000 0.220 299 L C 1.722 178.614 176.870 0.036 0.000 1.106 299 L CA 0.966 55.841 54.840 0.058 0.000 0.851 299 L CB -0.598 41.519 42.059 0.096 0.000 0.994 299 L HN 0.740 nan 8.230 nan 0.000 0.462 300 G N 0.361 109.181 108.800 0.034 0.000 2.509 300 G HA2 -0.261 3.749 3.960 0.084 0.000 0.256 300 G HA3 -0.261 3.749 3.960 0.084 0.000 0.256 300 G C 0.015 174.959 174.900 0.074 0.000 1.152 300 G CA -0.240 44.865 45.100 0.008 0.000 0.951 300 G HN 0.463 nan 8.290 nan 0.000 0.559 301 A N -0.264 122.596 122.820 0.066 0.000 2.322 301 A HA 0.830 5.201 4.320 0.084 0.000 0.269 301 A C 0.686 178.324 177.584 0.090 0.000 1.094 301 A CA 0.677 52.760 52.037 0.077 0.000 0.807 301 A CB 0.837 19.878 19.000 0.068 0.000 1.047 301 A HN 2.333 nan 8.150 nan 0.000 0.487 302 V N -2.030 117.954 119.914 0.117 0.000 3.046 302 V HA 0.800 4.971 4.120 0.084 0.000 0.316 302 V C 0.821 177.010 176.094 0.159 0.000 1.104 302 V CA -0.088 62.293 62.300 0.136 0.000 1.006 302 V CB 1.173 33.115 31.823 0.198 0.000 1.058 302 V HN 1.366 nan 8.190 nan 0.000 0.440 303 A N 1.717 124.585 122.820 0.079 0.000 2.072 303 A HA 0.262 4.632 4.320 0.084 0.000 0.216 303 A C 1.067 178.645 177.584 -0.010 0.000 1.156 303 A CA 0.620 52.678 52.037 0.034 0.000 0.701 303 A CB -0.431 18.458 19.000 -0.184 0.000 0.816 303 A HN 1.001 nan 8.150 nan 0.000 0.458 304 L N 0.997 122.215 121.223 -0.009 0.000 2.433 304 L HA 0.160 4.551 4.340 0.084 0.000 0.275 304 L C 1.096 177.911 176.870 -0.093 0.000 1.128 304 L CA 0.208 54.995 54.840 -0.088 0.000 0.875 304 L CB 0.269 42.324 42.059 -0.006 0.000 1.171 304 L HN 0.271 nan 8.230 nan 0.000 0.463 305 K N 1.730 121.918 120.400 -0.354 0.000 2.020 305 K HA -0.220 4.151 4.320 0.084 0.000 0.212 305 K C 2.038 178.596 176.600 -0.071 0.000 1.050 305 K CA 1.970 58.021 56.287 -0.393 0.000 0.929 305 K CB -0.241 31.961 32.500 -0.496 0.000 0.714 305 K HN 0.917 nan 8.250 nan 0.000 0.443 306 S N 0.477 116.149 115.700 -0.046 0.000 2.359 306 S HA -0.244 4.277 4.470 0.084 0.000 0.224 306 S C 2.110 176.778 174.600 0.113 0.000 1.035 306 S CA 1.288 59.505 58.200 0.029 0.000 1.018 306 S CB -0.737 62.477 63.200 0.023 0.000 0.876 306 S HN 0.348 nan 8.310 nan 0.000 0.448 307 Y N 2.456 122.752 120.300 -0.007 0.000 2.314 307 Y HA 0.105 4.707 4.550 0.087 0.000 0.293 307 Y C 2.523 178.455 175.900 0.053 0.000 1.129 307 Y CA 1.331 59.443 58.100 0.019 0.000 1.201 307 Y CB -0.633 37.837 38.460 0.016 0.000 0.999 307 Y HN 0.372 nan 8.280 nan 0.000 0.541 308 E N 0.765 121.004 120.200 0.064 0.000 2.110 308 E HA -0.216 4.185 4.350 0.084 0.000 0.193 308 E C 1.838 178.441 176.600 0.004 0.000 0.988 308 E CA 1.957 58.389 56.400 0.053 0.000 0.804 308 E CB -0.246 29.629 29.700 0.293 0.000 0.745 308 E HN 0.590 nan 8.360 nan 0.000 0.458 309 E N -0.427 119.797 120.200 0.040 0.000 2.204 309 E HA -0.200 4.200 4.350 0.084 0.000 0.195 309 E C 1.787 178.362 176.600 -0.041 0.000 0.990 309 E CA 1.190 57.603 56.400 0.022 0.000 0.821 309 E CB -0.027 29.698 29.700 0.041 0.000 0.750 309 E HN 0.219 nan 8.360 nan 0.000 0.477 310 E N 0.708 120.845 120.200 -0.105 0.000 2.051 310 E HA -0.056 4.344 4.350 0.084 0.000 0.189 310 E C 1.844 178.320 176.600 -0.207 0.000 0.979 310 E CA 0.677 56.991 56.400 -0.143 0.000 0.803 310 E CB -0.082 29.528 29.700 -0.150 0.000 0.761 310 E HN 0.174 nan 8.360 nan 0.000 0.451 311 L N 0.102 121.119 121.223 -0.342 0.000 2.131 311 L HA -0.054 4.336 4.340 0.084 0.000 0.210 311 L C 2.178 178.978 176.870 -0.117 0.000 1.092 311 L CA 0.937 55.620 54.840 -0.263 0.000 0.759 311 L CB -0.486 41.393 42.059 -0.300 0.000 0.903 311 L HN 0.169 nan 8.230 nan 0.000 0.435 312 A N -0.342 122.426 122.820 -0.087 0.000 2.248 312 A HA -0.133 4.237 4.320 0.084 0.000 0.210 312 A C 2.112 179.664 177.584 -0.052 0.000 1.174 312 A CA 0.888 52.896 52.037 -0.047 0.000 0.750 312 A CB -0.367 18.620 19.000 -0.023 0.000 0.780 312 A HN 0.330 nan 8.150 nan 0.000 0.478 313 K N 0.043 120.406 120.400 -0.063 0.000 2.288 313 K HA -0.073 4.297 4.320 0.084 0.000 0.201 313 K C 0.124 176.682 176.600 -0.069 0.000 1.048 313 K CA 0.515 56.767 56.287 -0.057 0.000 0.956 313 K CB 0.048 32.517 32.500 -0.053 0.000 0.746 313 K HN 0.399 nan 8.250 nan 0.000 0.461 314 D N 1.541 121.896 120.400 -0.075 0.000 2.336 314 D HA 0.020 4.711 4.640 0.084 0.000 0.249 314 D C -1.575 174.657 176.300 -0.113 0.000 1.213 314 D CA -2.254 51.685 54.000 -0.101 0.000 0.870 314 D CB 1.354 42.102 40.800 -0.086 0.000 1.076 314 D HN -0.052 nan 8.370 nan 0.000 0.483 315 P HA -0.173 nan 4.420 nan 0.000 0.218 315 P C 1.044 178.254 177.300 -0.149 0.000 1.146 315 P CA 0.913 63.938 63.100 -0.125 0.000 0.813 315 P CB 0.434 32.057 31.700 -0.129 0.000 0.778 316 R N -0.395 119.946 120.500 -0.265 0.000 2.075 316 R HA 0.008 4.398 4.340 0.084 0.000 0.232 316 R C 2.643 178.918 176.300 -0.042 0.000 1.126 316 R CA 1.135 57.006 56.100 -0.382 0.000 0.963 316 R CB -0.719 28.931 30.300 -1.083 0.000 0.858 316 R HN 0.256 nan 8.270 nan 0.000 0.435 317 I N 0.585 121.175 120.570 0.033 0.000 2.353 317 I HA -0.172 4.049 4.170 0.084 0.000 0.248 317 I C 2.579 178.736 176.117 0.067 0.000 1.119 317 I CA 0.898 62.295 61.300 0.161 0.000 1.417 317 I CB -0.393 37.674 38.000 0.112 0.000 1.078 317 I HN 0.178 nan 8.210 nan 0.000 0.421 318 A N 1.034 123.856 122.820 0.004 0.000 1.902 318 A HA -0.179 4.192 4.320 0.084 0.000 0.217 318 A C 2.569 180.144 177.584 -0.015 0.000 1.181 318 A CA 1.900 53.926 52.037 -0.017 0.000 0.623 318 A CB -0.807 18.172 19.000 -0.035 0.000 0.818 318 A HN 0.417 nan 8.150 nan 0.000 0.443 319 A N -1.011 121.804 122.820 -0.008 0.000 1.908 319 A HA -0.108 4.263 4.320 0.084 0.000 0.218 319 A C 2.309 179.903 177.584 0.017 0.000 1.181 319 A CA 2.369 54.404 52.037 -0.005 0.000 0.627 319 A CB -1.329 17.670 19.000 -0.001 0.000 0.818 319 A HN 0.439 nan 8.150 nan 0.000 0.445 320 T N -0.472 114.126 114.554 0.073 0.000 2.684 320 T HA -0.198 4.202 4.350 0.084 0.000 0.267 320 T C 1.936 176.645 174.700 0.016 0.000 1.036 320 T CA 2.006 64.148 62.100 0.071 0.000 1.148 320 T CB -0.281 68.666 68.868 0.132 0.000 0.863 320 T HN 0.445 nan 8.240 nan 0.000 0.436 321 M N 1.397 120.997 119.600 0.000 0.000 2.132 321 M HA 0.013 4.543 4.480 0.084 0.000 0.263 321 M C 2.089 178.322 176.300 -0.112 0.000 1.065 321 M CA 1.527 56.797 55.300 -0.052 0.000 1.122 321 M CB -0.497 32.052 32.600 -0.085 0.000 1.365 321 M HN 0.253 nan 8.290 nan 0.000 0.411 322 E N -0.378 119.768 120.200 -0.090 0.000 2.058 322 E HA -0.243 4.157 4.350 0.084 0.000 0.194 322 E C 1.673 178.204 176.600 -0.115 0.000 0.997 322 E CA 1.522 57.858 56.400 -0.106 0.000 0.801 322 E CB -0.124 29.530 29.700 -0.075 0.000 0.746 322 E HN 0.571 nan 8.360 nan 0.000 0.450 323 N N 0.277 118.928 118.700 -0.082 0.000 2.166 323 N HA -0.142 4.649 4.740 0.084 0.000 0.186 323 N C 1.665 177.117 175.510 -0.097 0.000 1.019 323 N CA 1.152 54.157 53.050 -0.075 0.000 0.856 323 N CB -0.270 38.189 38.487 -0.047 0.000 0.993 323 N HN 0.228 nan 8.380 nan 0.000 0.426 324 A N 1.329 124.085 122.820 -0.105 0.000 1.902 324 A HA -0.152 4.218 4.320 0.084 0.000 0.217 324 A C 2.120 179.472 177.584 -0.386 0.000 1.181 324 A CA 1.191 53.150 52.037 -0.131 0.000 0.623 324 A CB -0.530 18.463 19.000 -0.012 0.000 0.818 324 A HN 0.332 nan 8.150 nan 0.000 0.443 325 Q N -0.566 118.933 119.800 -0.501 0.000 2.224 325 Q HA -0.079 4.312 4.340 0.084 0.000 0.203 325 Q C 1.572 177.362 176.000 -0.351 0.000 0.970 325 Q CA 1.306 56.719 55.803 -0.650 0.000 0.865 325 Q CB -0.087 28.362 28.738 -0.483 0.000 0.922 325 Q HN 0.614 nan 8.270 nan 0.000 0.445 326 K N -0.093 120.173 120.400 -0.223 0.000 2.393 326 K HA 0.086 4.456 4.320 0.084 0.000 0.193 326 K C 0.892 177.431 176.600 -0.102 0.000 1.026 326 K CA 0.225 56.431 56.287 -0.134 0.000 1.064 326 K CB 0.588 33.028 32.500 -0.099 0.000 0.833 326 K HN 0.109 nan 8.250 nan 0.000 0.521 327 G N 0.792 109.525 108.800 -0.110 0.000 2.543 327 G HA2 0.211 4.222 3.960 0.084 0.000 0.267 327 G HA3 0.211 4.222 3.960 0.084 0.000 0.267 327 G C -0.636 174.259 174.900 -0.008 0.000 1.406 327 G CA -0.399 44.670 45.100 -0.052 0.000 1.048 327 G HN -0.064 nan 8.290 nan 0.000 0.548 328 E N -0.105 120.133 120.200 0.064 0.000 2.234 328 E HA 0.272 4.672 4.350 0.084 0.000 0.266 328 E C -0.358 176.403 176.600 0.268 0.000 0.877 328 E CA -0.763 55.730 56.400 0.156 0.000 0.758 328 E CB 2.284 32.100 29.700 0.193 0.000 1.170 328 E HN 0.134 nan 8.360 nan 0.000 0.415 329 I N 2.509 123.223 120.570 0.241 0.000 2.752 329 I HA -0.057 4.164 4.170 0.084 0.000 0.289 329 I C 0.932 177.234 176.117 0.308 0.000 1.197 329 I CA -0.220 61.235 61.300 0.259 0.000 1.432 329 I CB -0.299 37.801 38.000 0.167 0.000 1.359 329 I HN 0.570 nan 8.210 nan 0.000 0.571 330 M N 10.175 129.969 119.600 0.323 0.000 2.327 330 M HA 0.160 4.691 4.480 0.084 0.000 0.353 330 M C -2.287 174.016 176.300 0.006 0.000 1.539 330 M CA -0.814 54.513 55.300 0.045 0.000 1.039 330 M CB -0.092 32.442 32.600 -0.109 0.000 1.967 330 M HN 0.219 nan 8.290 nan 0.000 0.459 331 P HA 0.099 nan 4.420 nan 0.000 0.268 331 P C -0.711 176.424 177.300 -0.275 0.000 1.205 331 P CA 0.155 62.980 63.100 -0.458 0.000 0.771 331 P CB 0.369 31.571 31.700 -0.830 0.000 0.858 332 N N 2.939 121.595 118.700 -0.073 0.000 2.295 332 N HA 0.055 4.845 4.740 0.084 0.000 0.221 332 N C 0.130 175.626 175.510 -0.023 0.000 1.129 332 N CA -0.198 52.828 53.050 -0.039 0.000 0.836 332 N CB -0.703 37.860 38.487 0.127 0.000 1.040 332 N HN 0.359 nan 8.380 nan 0.000 0.494 333 I N -3.604 116.899 120.570 -0.112 0.000 2.664 333 I HA 0.471 4.691 4.170 0.084 0.000 0.308 333 I C -1.424 174.603 176.117 -0.150 0.000 0.984 333 I CA -2.312 58.938 61.300 -0.083 0.000 1.213 333 I CB 1.405 39.291 38.000 -0.189 0.000 1.379 333 I HN -0.305 nan 8.210 nan 0.000 0.501 334 P HA -0.150 nan 4.420 nan 0.000 0.222 334 P C 0.976 178.228 177.300 -0.079 0.000 1.147 334 P CA 1.356 64.406 63.100 -0.083 0.000 0.790 334 P CB 0.196 31.872 31.700 -0.040 0.000 0.780 335 Q N -1.288 118.432 119.800 -0.132 0.000 2.436 335 Q HA -0.021 4.370 4.340 0.084 0.000 0.209 335 Q C 2.073 178.151 176.000 0.130 0.000 0.965 335 Q CA 0.819 56.595 55.803 -0.045 0.000 0.910 335 Q CB -0.809 27.811 28.738 -0.195 0.000 0.980 335 Q HN 0.134 nan 8.270 nan 0.000 0.491 336 M N 0.069 119.678 119.600 0.014 0.000 2.279 336 M HA -0.126 4.404 4.480 0.084 0.000 0.264 336 M C 1.666 178.015 176.300 0.083 0.000 1.062 336 M CA 1.558 56.907 55.300 0.082 0.000 1.099 336 M CB -0.383 32.126 32.600 -0.151 0.000 1.394 336 M HN 0.261 nan 8.290 nan 0.000 0.426 337 S N -0.336 115.388 115.700 0.039 0.000 2.383 337 S HA -0.013 4.508 4.470 0.084 0.000 0.227 337 S C 2.144 176.817 174.600 0.122 0.000 1.026 337 S CA 0.977 59.208 58.200 0.052 0.000 0.981 337 S CB -1.129 62.078 63.200 0.012 0.000 0.818 337 S HN 0.529 nan 8.310 nan 0.000 0.472 338 A N 1.436 124.341 122.820 0.141 0.000 1.898 338 A HA 0.083 4.454 4.320 0.084 0.000 0.216 338 A C 1.940 179.645 177.584 0.201 0.000 1.181 338 A CA 1.379 53.510 52.037 0.156 0.000 0.620 338 A CB -1.040 18.049 19.000 0.148 0.000 0.819 338 A HN 0.577 nan 8.150 nan 0.000 0.442 339 F N 1.093 121.072 119.950 0.049 0.000 2.102 339 F HA -0.148 4.430 4.527 0.085 0.000 0.298 339 F C 2.106 177.855 175.800 -0.084 0.000 1.105 339 F CA 2.181 60.137 58.000 -0.073 0.000 1.239 339 F CB -0.417 38.459 39.000 -0.206 0.000 0.991 339 F HN 0.360 nan 8.300 nan 0.000 0.474 340 E N -0.956 119.409 120.200 0.276 0.000 2.058 340 E HA -0.293 4.107 4.350 0.084 0.000 0.194 340 E C 2.078 178.690 176.600 0.020 0.000 0.997 340 E CA 1.769 58.246 56.400 0.128 0.000 0.801 340 E CB -0.656 29.119 29.700 0.125 0.000 0.746 340 E HN 0.651 nan 8.360 nan 0.000 0.450 341 Y N 1.155 121.438 120.300 -0.028 0.000 2.163 341 Y HA -0.181 4.419 4.550 0.084 0.000 0.288 341 Y C 2.189 178.043 175.900 -0.077 0.000 1.136 341 Y CA 1.414 59.493 58.100 -0.035 0.000 1.147 341 Y CB -0.466 37.986 38.460 -0.013 0.000 0.987 341 Y HN -0.017 nan 8.280 nan 0.000 0.509 342 A N -0.283 122.596 122.820 0.098 0.000 1.883 342 A HA -0.170 4.200 4.320 0.084 0.000 0.217 342 A C 2.303 179.746 177.584 -0.234 0.000 1.186 342 A CA 2.313 54.330 52.037 -0.033 0.000 0.624 342 A CB -1.363 17.628 19.000 -0.015 0.000 0.822 342 A HN 0.354 nan 8.150 nan 0.000 0.444 343 V N -0.131 119.554 119.914 -0.381 0.000 2.515 343 V HA -0.200 3.971 4.120 0.084 0.000 0.250 343 V C 2.593 178.558 176.094 -0.215 0.000 1.058 343 V CA 2.061 64.131 62.300 -0.383 0.000 1.064 343 V CB -0.838 30.551 31.823 -0.724 0.000 0.675 343 V HN 0.649 nan 8.190 nan 0.000 0.461 344 R N 0.037 120.407 120.500 -0.216 0.000 2.081 344 R HA -0.165 4.225 4.340 0.084 0.000 0.235 344 R C 2.327 178.507 176.300 -0.200 0.000 1.131 344 R CA 2.108 58.113 56.100 -0.159 0.000 0.960 344 R CB -0.387 29.814 30.300 -0.165 0.000 0.856 344 R HN 0.513 nan 8.270 nan 0.000 0.436 345 T N 0.483 114.847 114.554 -0.317 0.000 2.777 345 T HA -0.047 4.354 4.350 0.084 0.000 0.266 345 T C 1.796 176.403 174.700 -0.154 0.000 1.040 345 T CA 1.189 63.124 62.100 -0.275 0.000 1.141 345 T CB -0.245 68.397 68.868 -0.376 0.000 0.868 345 T HN 0.444 nan 8.240 nan 0.000 0.444 346 A N 1.070 123.808 122.820 -0.138 0.000 1.908 346 A HA -0.078 4.293 4.320 0.084 0.000 0.218 346 A C 2.573 180.120 177.584 -0.061 0.000 1.181 346 A CA 1.500 53.486 52.037 -0.085 0.000 0.627 346 A CB -1.067 17.885 19.000 -0.081 0.000 0.818 346 A HN 0.354 nan 8.150 nan 0.000 0.445 347 V N 0.101 119.982 119.914 -0.055 0.000 2.358 347 V HA -0.247 3.924 4.120 0.084 0.000 0.246 347 V C 2.416 178.484 176.094 -0.042 0.000 1.047 347 V CA 1.921 64.203 62.300 -0.030 0.000 1.035 347 V CB -0.641 31.184 31.823 0.004 0.000 0.658 347 V HN 0.567 nan 8.190 nan 0.000 0.452 348 I N 0.563 121.099 120.570 -0.057 0.000 2.226 348 I HA -0.229 3.992 4.170 0.084 0.000 0.245 348 I C 2.299 178.385 176.117 -0.052 0.000 1.100 348 I CA 1.495 62.761 61.300 -0.057 0.000 1.374 348 I CB -0.442 37.516 38.000 -0.070 0.000 1.057 348 I HN 0.369 nan 8.210 nan 0.000 0.413 349 N N 0.989 119.656 118.700 -0.055 0.000 2.188 349 N HA -0.082 4.708 4.740 0.084 0.000 0.184 349 N C 1.817 177.305 175.510 -0.037 0.000 1.018 349 N CA 1.472 54.495 53.050 -0.044 0.000 0.858 349 N CB -0.327 38.134 38.487 -0.043 0.000 0.989 349 N HN 0.334 nan 8.380 nan 0.000 0.426 350 A N 0.635 123.432 122.820 -0.038 0.000 1.897 350 A HA 0.178 4.549 4.320 0.084 0.000 0.215 350 A C 2.257 179.818 177.584 -0.038 0.000 1.181 350 A CA 1.551 53.567 52.037 -0.035 0.000 0.620 350 A CB -0.788 18.192 19.000 -0.034 0.000 0.821 350 A HN 0.270 nan 8.150 nan 0.000 0.443 351 A N 0.315 123.110 122.820 -0.042 0.000 1.972 351 A HA -0.058 4.313 4.320 0.084 0.000 0.219 351 A C 2.471 180.029 177.584 -0.044 0.000 1.169 351 A CA 2.251 54.261 52.037 -0.046 0.000 0.635 351 A CB -0.722 18.247 19.000 -0.051 0.000 0.810 351 A HN 0.871 nan 8.150 nan 0.000 0.446 352 S N -2.192 113.484 115.700 -0.040 0.000 2.371 352 S HA 0.372 4.892 4.470 0.084 0.000 0.221 352 S C 1.514 176.094 174.600 -0.032 0.000 1.036 352 S CA 1.403 59.582 58.200 -0.036 0.000 0.965 352 S CB -0.260 62.920 63.200 -0.033 0.000 0.845 352 S HN 1.762 nan 8.310 nan 0.000 0.475 353 G N 0.946 109.728 108.800 -0.030 0.000 2.234 353 G HA2 -0.158 3.852 3.960 0.084 0.000 0.153 353 G HA3 -0.158 3.852 3.960 0.084 0.000 0.153 353 G C 0.731 175.617 174.900 -0.022 0.000 1.013 353 G CA 0.291 45.375 45.100 -0.026 0.000 0.712 353 G HN 0.531 nan 8.290 nan 0.000 0.491 354 R N -0.009 120.477 120.500 -0.023 0.000 2.092 354 R HA 0.185 4.575 4.340 0.084 0.000 0.231 354 R C 0.948 177.238 176.300 -0.017 0.000 1.119 354 R CA 1.634 57.723 56.100 -0.019 0.000 0.970 354 R CB 0.013 30.301 30.300 -0.020 0.000 0.864 354 R HN 0.486 nan 8.270 nan 0.000 0.440 355 Q N -0.434 119.354 119.800 -0.020 0.000 2.456 355 Q HA 0.218 4.609 4.340 0.084 0.000 0.283 355 Q C -1.077 174.912 176.000 -0.018 0.000 1.084 355 Q CA -0.722 55.071 55.803 -0.017 0.000 0.801 355 Q CB 2.365 31.092 28.738 -0.018 0.000 1.434 355 Q HN 0.221 nan 8.270 nan 0.000 0.419 356 T N -2.586 111.960 114.554 -0.015 0.000 2.849 356 T HA 0.208 4.608 4.350 0.084 0.000 0.284 356 T C 1.303 175.994 174.700 -0.015 0.000 1.004 356 T CA -0.671 61.420 62.100 -0.014 0.000 1.021 356 T CB 0.714 69.576 68.868 -0.010 0.000 1.013 356 T HN 0.313 nan 8.240 nan 0.000 0.527 357 V N 1.385 121.290 119.914 -0.016 0.000 2.282 357 V HA -0.182 3.989 4.120 0.084 0.000 0.249 357 V C 2.487 178.575 176.094 -0.011 0.000 1.057 357 V CA 2.234 64.525 62.300 -0.016 0.000 1.032 357 V CB -0.826 30.989 31.823 -0.014 0.000 0.645 357 V HN 0.879 nan 8.190 nan 0.000 0.447 358 D N -0.532 119.864 120.400 -0.006 0.000 2.117 358 D HA -0.135 4.556 4.640 0.084 0.000 0.197 358 D C 2.301 178.599 176.300 -0.003 0.000 0.987 358 D CA 1.042 55.040 54.000 -0.002 0.000 0.829 358 D CB -0.207 40.594 40.800 0.001 0.000 0.961 358 D HN 0.405 nan 8.370 nan 0.000 0.460 359 E N 0.554 120.751 120.200 -0.005 0.000 2.107 359 E HA -0.031 4.370 4.350 0.084 0.000 0.191 359 E C 2.094 178.689 176.600 -0.008 0.000 0.982 359 E CA 0.660 57.058 56.400 -0.004 0.000 0.809 359 E CB -0.243 29.455 29.700 -0.004 0.000 0.756 359 E HN 0.193 nan 8.360 nan 0.000 0.459 360 A N 1.308 124.120 122.820 -0.014 0.000 1.877 360 A HA -0.143 4.227 4.320 0.084 0.000 0.216 360 A C 2.367 179.937 177.584 -0.023 0.000 1.186 360 A CA 1.173 53.198 52.037 -0.021 0.000 0.620 360 A CB -0.736 18.247 19.000 -0.028 0.000 0.822 360 A HN 0.188 nan 8.150 nan 0.000 0.443 361 L N -0.933 120.280 121.223 -0.018 0.000 2.156 361 L HA -0.142 4.249 4.340 0.084 0.000 0.208 361 L C 2.595 179.456 176.870 -0.013 0.000 1.095 361 L CA 1.698 56.528 54.840 -0.016 0.000 0.770 361 L CB -0.390 41.665 42.059 -0.006 0.000 0.914 361 L HN 0.492 nan 8.230 nan 0.000 0.439 362 K N 0.323 120.719 120.400 -0.007 0.000 2.057 362 K HA -0.194 4.176 4.320 0.084 0.000 0.207 362 K C 1.638 178.238 176.600 0.001 0.000 1.049 362 K CA 1.700 57.986 56.287 -0.000 0.000 0.931 362 K CB 0.068 32.570 32.500 0.004 0.000 0.714 362 K HN 0.165 nan 8.250 nan 0.000 0.440 363 D N 0.443 120.843 120.400 -0.001 0.000 2.097 363 D HA -0.141 4.549 4.640 0.084 0.000 0.195 363 D C 1.810 178.112 176.300 0.004 0.000 0.989 363 D CA 1.480 55.483 54.000 0.005 0.000 0.827 363 D CB -0.319 40.484 40.800 0.005 0.000 0.966 363 D HN 0.375 nan 8.370 nan 0.000 0.456 364 A N 0.670 123.480 122.820 -0.017 0.000 1.877 364 A HA -0.250 4.121 4.320 0.084 0.000 0.216 364 A C 2.167 179.733 177.584 -0.030 0.000 1.186 364 A CA 2.064 54.078 52.037 -0.038 0.000 0.620 364 A CB -0.750 18.191 19.000 -0.098 0.000 0.822 364 A HN 0.188 nan 8.150 nan 0.000 0.443 365 Q N -0.253 119.532 119.800 -0.025 0.000 2.045 365 Q HA -0.165 4.225 4.340 0.084 0.000 0.206 365 Q C 1.997 178.008 176.000 0.020 0.000 0.991 365 Q CA 2.919 58.717 55.803 -0.009 0.000 0.851 365 Q CB -1.040 27.695 28.738 -0.005 0.000 0.911 365 Q HN 0.530 nan 8.270 nan 0.000 0.418 366 T N 0.311 114.879 114.554 0.022 0.000 2.833 366 T HA -0.157 4.244 4.350 0.084 0.000 0.269 366 T C 1.656 176.381 174.700 0.042 0.000 1.054 366 T CA 1.418 63.538 62.100 0.034 0.000 1.135 366 T CB -0.299 68.586 68.868 0.028 0.000 0.869 366 T HN 0.383 nan 8.240 nan 0.000 0.466 367 R N 0.575 121.099 120.500 0.040 0.000 2.092 367 R HA 0.046 4.437 4.340 0.084 0.000 0.231 367 R C 2.264 178.604 176.300 0.066 0.000 1.119 367 R CA 1.156 57.287 56.100 0.052 0.000 0.970 367 R CB -0.311 30.029 30.300 0.067 0.000 0.864 367 R HN 0.381 nan 8.270 nan 0.000 0.440 368 I N 0.495 121.107 120.570 0.071 0.000 2.286 368 I HA -0.178 4.042 4.170 0.084 0.000 0.245 368 I C 1.983 178.194 176.117 0.157 0.000 1.104 368 I CA 1.615 62.986 61.300 0.118 0.000 1.397 368 I CB -0.288 37.767 38.000 0.092 0.000 1.072 368 I HN 0.326 nan 8.210 nan 0.000 0.417 369 T N -1.994 112.635 114.554 0.125 0.000 3.148 369 T HA 0.092 4.493 4.350 0.084 0.000 0.253 369 T C 1.018 175.779 174.700 0.101 0.000 1.134 369 T CA -0.289 61.893 62.100 0.136 0.000 1.051 369 T CB -0.138 68.800 68.868 0.117 0.000 0.959 369 T HN 0.019 nan 8.240 nan 0.000 0.525 370 K N 0.000 120.449 120.400 0.081 0.000 2.780 370 K HA 0.000 4.371 4.320 0.084 0.000 0.191 370 K CA 0.000 56.322 56.287 0.059 0.000 0.838 370 K CB 0.000 32.527 32.500 0.045 0.000 1.064 370 K HN 0.000 nan 8.250 nan 0.000 0.543