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 1jw4_1_A DATA FIRST_RESID 1 DATA SEQUENCE KIEEGKLVIW INGDKGYNGL AEVGKKFEKD TGIKVTVEHP DKLEEKFPQV DATA SEQUENCE AATGDGPDII FWAHDRFGGY AQSGLLAEIT PDKAFQDKLY PFTWDAVRYN DATA SEQUENCE GKLIAYPIAV EALSLIYNKD LLPNPPKTWE EIPALDKELK AKGKSALMFN DATA SEQUENCE LQEPYFTWPL IAADGGYAFK YENGKYDIKD VGVDNAGAKA GLTFLVDLIK DATA SEQUENCE NKHMNADTDY SIAEAAFNKG ETAMTINGPW AWSNIDTSKV NYGVTVLPTF DATA SEQUENCE KGQPSKPFVG VLSAGINAAS PNKELAKEFL ENYLLTDEGL EAVNKDKPLG DATA SEQUENCE AVALKSYEEE LAKDPRIAAT MENAQKGEIM PNIPQMSAFW YAVRTAVINA DATA SEQUENCE 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 0.000 176.557 176.600 -0.072 0.000 0.988 1 K CA 0.000 56.244 56.287 -0.072 0.000 0.838 1 K CB 0.000 32.466 32.500 -0.056 0.000 1.064 2 I N -3.343 117.181 120.570 -0.076 0.000 1.556 2 I HA 0.606 4.962 4.170 0.311 0.000 0.310 2 I C 0.778 176.859 176.117 -0.060 0.000 3.205 2 I CA 1.307 62.564 61.300 -0.071 0.000 1.061 2 I CB -0.894 37.072 38.000 -0.056 0.000 2.588 2 I HN 1.567 nan 8.210 nan 0.000 0.697 3 E N -1.357 118.815 120.200 -0.046 0.000 1.232 3 E HA 0.363 4.899 4.350 0.311 0.000 0.212 3 E C 0.247 176.831 176.600 -0.027 0.000 1.047 3 E CA 1.642 58.020 56.400 -0.035 0.000 1.026 3 E CB -0.654 29.022 29.700 -0.040 0.000 4.760 3 E HN 2.695 nan 8.360 nan 0.000 0.657 4 E N -1.051 119.132 120.200 -0.028 0.000 7.203 4 E HA -0.093 4.443 4.350 0.311 0.000 0.437 4 E C 1.013 177.608 176.600 -0.010 0.000 0.425 4 E CA 2.333 58.722 56.400 -0.019 0.000 0.747 4 E CB -1.204 28.486 29.700 -0.017 0.000 0.925 4 E HN 2.101 nan 8.360 nan 0.000 0.314 5 G N 2.373 111.171 108.800 -0.002 0.000 2.176 5 G HA2 -0.336 3.810 3.960 0.311 0.000 0.253 5 G HA3 -0.336 3.810 3.960 0.311 0.000 0.253 5 G C 0.203 175.113 174.900 0.016 0.000 0.979 5 G CA 1.381 46.486 45.100 0.008 0.000 0.641 5 G HN 0.759 nan 8.290 nan 0.000 0.530 6 K N -1.293 119.109 120.400 0.004 0.000 2.466 6 K HA 0.878 5.384 4.320 0.311 0.000 0.277 6 K C -1.203 175.376 176.600 -0.036 0.000 1.039 6 K CA -1.343 54.945 56.287 0.002 0.000 0.904 6 K CB 1.267 33.764 32.500 -0.004 0.000 1.506 6 K HN 0.239 nan 8.250 nan 0.000 0.441 7 L N 1.534 122.715 121.223 -0.070 0.000 2.410 7 L HA 0.570 5.096 4.340 0.311 0.000 0.270 7 L C -1.312 175.481 176.870 -0.127 0.000 0.983 7 L CA -1.316 53.439 54.840 -0.141 0.000 0.822 7 L CB 2.182 44.072 42.059 -0.281 0.000 1.285 7 L HN 0.531 nan 8.230 nan 0.000 0.409 8 V N 5.296 125.143 119.914 -0.112 0.000 2.448 8 V HA 0.620 4.927 4.120 0.311 0.000 0.295 8 V C -0.579 175.478 176.094 -0.061 0.000 1.025 8 V CA -0.221 62.043 62.300 -0.061 0.000 0.859 8 V CB 1.772 33.564 31.823 -0.051 0.000 0.988 8 V HN 0.586 nan 8.190 nan 0.000 0.431 9 I N 6.297 126.895 120.570 0.047 0.000 2.569 9 I HA 0.510 4.867 4.170 0.311 0.000 0.296 9 I C -1.229 175.143 176.117 0.425 0.000 1.028 9 I CA -0.501 60.893 61.300 0.156 0.000 1.082 9 I CB 2.174 40.251 38.000 0.128 0.000 1.264 9 I HN 0.545 nan 8.210 nan 0.000 0.429 10 W N 6.656 128.070 121.300 0.189 0.000 2.529 10 W HA 0.733 5.577 4.660 0.306 0.000 0.321 10 W C -0.517 176.180 176.519 0.296 0.000 1.047 10 W CA -1.007 56.455 57.345 0.196 0.000 1.216 10 W CB 1.456 31.024 29.460 0.179 0.000 1.357 10 W HN 0.194 nan 8.180 nan 0.000 0.489 11 I N 3.014 123.819 120.570 0.392 0.000 2.841 11 I HA 0.242 4.599 4.170 0.311 0.000 0.298 11 I C -0.426 175.826 176.117 0.225 0.000 1.304 11 I CA -0.803 60.681 61.300 0.306 0.000 1.019 11 I CB 1.776 39.815 38.000 0.065 0.000 1.282 11 I HN 0.274 nan 8.210 nan 0.000 0.432 12 N N 3.166 122.000 118.700 0.224 0.000 2.416 12 N HA 0.189 5.115 4.740 0.311 0.000 0.246 12 N C 1.103 176.668 175.510 0.092 0.000 1.260 12 N CA 1.240 54.391 53.050 0.168 0.000 0.897 12 N CB 1.387 39.917 38.487 0.071 0.000 1.110 12 N HN 0.738 nan 8.380 nan 0.000 0.439 13 G N 0.659 109.504 108.800 0.075 0.000 2.498 13 G HA2 -0.230 3.916 3.960 0.311 0.000 0.219 13 G HA3 -0.230 3.916 3.960 0.311 0.000 0.219 13 G C 0.640 175.609 174.900 0.114 0.000 1.119 13 G CA 0.934 46.049 45.100 0.025 0.000 0.766 13 G HN 0.829 nan 8.290 nan 0.000 0.552 14 D N -0.550 119.883 120.400 0.056 0.000 2.340 14 D HA 0.082 4.908 4.640 0.311 0.000 0.217 14 D C 0.691 176.991 176.300 -0.001 0.000 1.081 14 D CA 0.077 54.089 54.000 0.020 0.000 0.842 14 D CB 0.242 41.028 40.800 -0.024 0.000 0.934 14 D HN 0.002 nan 8.370 nan 0.000 0.511 15 K N 0.147 120.564 120.400 0.028 0.000 2.168 15 K HA 0.526 5.032 4.320 0.311 0.000 0.239 15 K C 0.788 177.361 176.600 -0.045 0.000 0.999 15 K CA -0.849 55.431 56.287 -0.012 0.000 0.900 15 K CB 0.884 33.372 32.500 -0.020 0.000 1.111 15 K HN 0.001 nan 8.250 nan 0.000 0.452 16 G N 1.858 110.602 108.800 -0.093 0.000 3.008 16 G HA2 0.072 4.218 3.960 0.311 0.000 0.272 16 G HA3 0.072 4.218 3.960 0.311 0.000 0.272 16 G C 0.719 175.524 174.900 -0.159 0.000 0.764 16 G CA -0.128 44.868 45.100 -0.172 0.000 2.029 16 G HN 0.624 nan 8.290 nan 0.000 0.587 17 Y N -0.504 119.725 120.300 -0.119 0.000 2.439 17 Y HA -0.018 4.717 4.550 0.307 0.000 0.292 17 Y C 1.994 177.862 175.900 -0.055 0.000 1.130 17 Y CA 0.939 58.976 58.100 -0.104 0.000 1.254 17 Y CB -0.336 38.042 38.460 -0.137 0.000 1.000 17 Y HN 0.389 nan 8.280 nan 0.000 0.554 18 N N 0.588 119.138 118.700 -0.251 0.000 2.250 18 N HA -0.003 4.924 4.740 0.311 0.000 0.181 18 N C 2.142 177.628 175.510 -0.040 0.000 1.017 18 N CA 0.775 53.768 53.050 -0.095 0.000 0.866 18 N CB -0.333 38.035 38.487 -0.199 0.000 0.985 18 N HN 0.525 nan 8.380 nan 0.000 0.429 19 G N 0.922 109.676 108.800 -0.077 0.000 2.422 19 G HA2 -0.173 3.974 3.960 0.311 0.000 0.218 19 G HA3 -0.173 3.974 3.960 0.311 0.000 0.218 19 G C 1.411 176.318 174.900 0.012 0.000 1.140 19 G CA 0.275 45.357 45.100 -0.030 0.000 0.775 19 G HN 0.146 nan 8.290 nan 0.000 0.545 20 L N 1.239 122.469 121.223 0.012 0.000 2.156 20 L HA 0.299 4.825 4.340 0.311 0.000 0.208 20 L C 2.938 179.876 176.870 0.113 0.000 1.095 20 L CA 1.723 56.593 54.840 0.051 0.000 0.770 20 L CB -0.518 41.527 42.059 -0.024 0.000 0.914 20 L HN 0.199 nan 8.230 nan 0.000 0.439 21 A N -0.932 121.947 122.820 0.098 0.000 1.972 21 A HA -0.218 4.289 4.320 0.311 0.000 0.219 21 A C 2.217 179.870 177.584 0.115 0.000 1.169 21 A CA 1.778 53.881 52.037 0.110 0.000 0.635 21 A CB -0.516 18.551 19.000 0.112 0.000 0.810 21 A HN 0.586 nan 8.150 nan 0.000 0.446 22 E N -0.520 119.740 120.200 0.098 0.000 2.107 22 E HA -0.080 4.456 4.350 0.311 0.000 0.191 22 E C 1.899 178.584 176.600 0.142 0.000 0.982 22 E CA 1.043 57.502 56.400 0.099 0.000 0.809 22 E CB -0.091 29.647 29.700 0.064 0.000 0.756 22 E HN 0.424 nan 8.360 nan 0.000 0.459 23 V N 0.445 120.459 119.914 0.167 0.000 2.427 23 V HA -0.167 4.140 4.120 0.311 0.000 0.248 23 V C 2.294 178.607 176.094 0.365 0.000 1.051 23 V CA 1.824 64.258 62.300 0.224 0.000 1.048 23 V CB -0.824 31.108 31.823 0.181 0.000 0.666 23 V HN 0.382 nan 8.190 nan 0.000 0.456 24 G N -0.194 108.816 108.800 0.351 0.000 2.422 24 G HA2 -0.208 3.939 3.960 0.311 0.000 0.218 24 G HA3 -0.208 3.939 3.960 0.311 0.000 0.218 24 G C 1.675 176.734 174.900 0.265 0.000 1.146 24 G CA 0.511 45.797 45.100 0.310 0.000 0.769 24 G HN 0.335 nan 8.290 nan 0.000 0.547 25 K N 0.634 121.152 120.400 0.197 0.000 2.097 25 K HA -0.033 4.474 4.320 0.311 0.000 0.205 25 K C 2.293 178.999 176.600 0.176 0.000 1.050 25 K CA 1.141 57.522 56.287 0.156 0.000 0.938 25 K CB -0.326 32.243 32.500 0.114 0.000 0.718 25 K HN 0.449 nan 8.250 nan 0.000 0.442 26 K N -0.130 120.401 120.400 0.218 0.000 2.147 26 K HA -0.115 4.392 4.320 0.311 0.000 0.205 26 K C 2.094 178.876 176.600 0.304 0.000 1.049 26 K CA 0.901 57.332 56.287 0.240 0.000 0.936 26 K CB -0.192 32.466 32.500 0.263 0.000 0.722 26 K HN 0.021 nan 8.250 nan 0.000 0.446 27 F N 1.905 121.935 119.950 0.133 0.000 2.146 27 F HA -0.143 4.572 4.527 0.313 0.000 0.298 27 F C 2.331 178.115 175.800 -0.027 0.000 1.096 27 F CA 1.826 59.773 58.000 -0.088 0.000 1.275 27 F CB -0.032 38.908 39.000 -0.100 0.000 1.008 27 F HN 0.170 nan 8.300 nan 0.000 0.480 28 E N 0.867 121.149 120.200 0.136 0.000 2.077 28 E HA -0.288 4.248 4.350 0.311 0.000 0.193 28 E C 2.059 178.644 176.600 -0.026 0.000 0.989 28 E CA 1.795 58.213 56.400 0.030 0.000 0.800 28 E CB -0.180 29.572 29.700 0.086 0.000 0.746 28 E HN 0.602 nan 8.360 nan 0.000 0.452 29 K N -0.360 120.053 120.400 0.022 0.000 2.217 29 K HA -0.081 4.426 4.320 0.311 0.000 0.202 29 K C 1.234 177.831 176.600 -0.006 0.000 1.051 29 K CA 1.400 57.696 56.287 0.015 0.000 0.952 29 K CB 0.185 32.711 32.500 0.044 0.000 0.736 29 K HN 0.023 nan 8.250 nan 0.000 0.453 30 D N 0.937 121.328 120.400 -0.014 0.000 2.305 30 D HA -0.051 4.775 4.640 0.311 0.000 0.206 30 D C 1.545 177.777 176.300 -0.113 0.000 0.974 30 D CA 1.617 55.611 54.000 -0.009 0.000 0.871 30 D CB 0.682 41.563 40.800 0.135 0.000 0.947 30 D HN 0.547 nan 8.370 nan 0.000 0.516 31 T N -4.869 109.527 114.554 -0.263 0.000 2.969 31 T HA 0.371 4.907 4.350 0.311 0.000 0.258 31 T C 1.632 176.208 174.700 -0.207 0.000 0.962 31 T CA 0.792 62.706 62.100 -0.309 0.000 0.903 31 T CB 1.227 69.707 68.868 -0.646 0.000 1.177 31 T HN 0.105 nan 8.240 nan 0.000 0.511 32 G N 1.819 110.521 108.800 -0.164 0.000 2.217 32 G HA2 -0.160 3.987 3.960 0.311 0.000 0.246 32 G HA3 -0.160 3.987 3.960 0.311 0.000 0.246 32 G C -0.009 174.859 174.900 -0.054 0.000 0.990 32 G CA 0.033 45.085 45.100 -0.080 0.000 0.627 32 G HN 0.580 nan 8.290 nan 0.000 0.522 33 I N 2.171 122.693 120.570 -0.080 0.000 2.395 33 I HA 0.294 4.651 4.170 0.311 0.000 0.289 33 I C 1.001 177.184 176.117 0.110 0.000 1.023 33 I CA -0.611 60.709 61.300 0.033 0.000 1.350 33 I CB 1.069 39.142 38.000 0.121 0.000 1.409 33 I HN 0.432 nan 8.210 nan 0.000 0.507 34 K N 5.232 125.680 120.400 0.082 0.000 2.185 34 K HA 0.645 5.152 4.320 0.311 0.000 0.271 34 K C -1.100 175.535 176.600 0.058 0.000 1.013 34 K CA -0.664 55.667 56.287 0.074 0.000 0.943 34 K CB 1.348 33.873 32.500 0.040 0.000 0.998 34 K HN 0.300 nan 8.250 nan 0.000 0.468 35 V N 1.842 121.778 119.914 0.036 0.000 2.531 35 V HA 0.354 4.660 4.120 0.311 0.000 0.301 35 V C -0.527 175.550 176.094 -0.028 0.000 1.034 35 V CA -0.790 61.471 62.300 -0.065 0.000 0.865 35 V CB 1.658 33.377 31.823 -0.172 0.000 0.995 35 V HN 1.041 nan 8.190 nan 0.000 0.424 36 T N 2.022 116.557 114.554 -0.031 0.000 2.824 36 T HA 0.782 5.319 4.350 0.311 0.000 0.282 36 T C -0.828 173.899 174.700 0.045 0.000 0.993 36 T CA -0.602 61.510 62.100 0.020 0.000 0.967 36 T CB 1.621 70.509 68.868 0.034 0.000 0.960 36 T HN 0.335 nan 8.240 nan 0.000 0.441 37 V N 3.639 123.601 119.914 0.080 0.000 2.483 37 V HA 0.600 4.906 4.120 0.311 0.000 0.295 37 V C -0.050 176.128 176.094 0.139 0.000 1.035 37 V CA -0.717 61.658 62.300 0.126 0.000 0.896 37 V CB 1.366 33.266 31.823 0.128 0.000 0.986 37 V HN 1.001 nan 8.190 nan 0.000 0.447 38 E N 2.020 122.323 120.200 0.171 0.000 2.317 38 E HA 0.564 5.101 4.350 0.311 0.000 0.270 38 E C -1.278 175.286 176.600 -0.061 0.000 0.885 38 E CA -0.779 55.636 56.400 0.025 0.000 0.760 38 E CB 2.168 31.886 29.700 0.030 0.000 1.227 38 E HN 1.026 nan 8.360 nan 0.000 0.434 39 H N -0.740 118.150 119.070 -0.299 0.000 2.379 39 H HA 0.333 5.075 4.556 0.311 0.000 0.229 39 H C -2.611 172.517 175.328 -0.333 0.000 1.423 39 H CA -2.106 53.745 56.048 -0.328 0.000 1.375 39 H CB -0.272 29.212 29.762 -0.463 0.000 1.592 39 H HN 0.188 nan 8.280 nan 0.000 0.507 40 P HA 0.049 nan 4.420 nan 0.000 0.272 40 P C -0.355 176.776 177.300 -0.282 0.000 1.223 40 P CA -0.235 62.588 63.100 -0.462 0.000 0.784 40 P CB 1.312 32.611 31.700 -0.668 0.000 0.923 41 D N 1.448 121.725 120.400 -0.204 0.000 2.399 41 D HA 0.008 4.835 4.640 0.311 0.000 0.241 41 D C 0.555 176.789 176.300 -0.110 0.000 1.133 41 D CA 0.189 54.123 54.000 -0.110 0.000 0.890 41 D CB 0.146 40.894 40.800 -0.087 0.000 1.201 41 D HN 0.314 nan 8.370 nan 0.000 0.432 42 K N 0.958 121.329 120.400 -0.047 0.000 3.356 42 K HA -0.222 4.284 4.320 0.311 0.000 0.270 42 K C 1.149 177.682 176.600 -0.111 0.000 0.901 42 K CA 0.009 56.263 56.287 -0.054 0.000 0.688 42 K CB -1.428 31.040 32.500 -0.053 0.000 1.460 42 K HN 0.376 nan 8.250 nan 0.000 0.458 43 L N -0.489 120.658 121.223 -0.127 0.000 2.201 43 L HA -0.128 4.398 4.340 0.311 0.000 0.212 43 L C 2.224 179.049 176.870 -0.074 0.000 1.105 43 L CA 1.817 56.559 54.840 -0.162 0.000 0.775 43 L CB -0.412 41.541 42.059 -0.178 0.000 0.913 43 L HN 0.320 nan 8.230 nan 0.000 0.440 44 E N -0.035 119.942 120.200 -0.371 0.000 2.418 44 E HA -0.187 4.350 4.350 0.311 0.000 0.197 44 E C 1.196 177.726 176.600 -0.117 0.000 1.026 44 E CA 1.004 57.111 56.400 -0.488 0.000 0.862 44 E CB -0.282 28.587 29.700 -1.386 0.000 0.799 44 E HN 0.688 nan 8.360 nan 0.000 0.518 45 E N 1.078 121.227 120.200 -0.086 0.000 2.307 45 E HA 0.094 4.631 4.350 0.311 0.000 0.195 45 E C 1.760 178.374 176.600 0.024 0.000 0.975 45 E CA 0.295 56.685 56.400 -0.017 0.000 0.878 45 E CB 0.115 29.791 29.700 -0.041 0.000 0.845 45 E HN 0.317 nan 8.360 nan 0.000 0.488 46 K N 0.295 120.725 120.400 0.049 0.000 2.031 46 K HA -0.024 4.482 4.320 0.311 0.000 0.205 46 K C 2.025 178.734 176.600 0.181 0.000 1.049 46 K CA 0.625 56.974 56.287 0.104 0.000 0.939 46 K CB -0.241 32.312 32.500 0.088 0.000 0.717 46 K HN -0.016 nan 8.250 nan 0.000 0.438 47 F N 2.587 122.630 119.950 0.155 0.000 2.063 47 F HA -0.217 4.501 4.527 0.318 0.000 0.298 47 F C -1.139 174.514 175.800 -0.245 0.000 1.109 47 F CA 1.711 59.685 58.000 -0.043 0.000 1.212 47 F CB -0.913 37.963 39.000 -0.206 0.000 0.973 47 F HN 0.012 nan 8.300 nan 0.000 0.480 48 P HA -0.203 nan 4.420 nan 0.000 0.217 48 P C 1.186 178.351 177.300 -0.225 0.000 1.148 48 P CA 2.011 64.979 63.100 -0.220 0.000 0.828 48 P CB -0.140 31.559 31.700 -0.001 0.000 0.783 49 Q N -0.664 119.041 119.800 -0.158 0.000 2.008 49 Q HA -0.083 4.443 4.340 0.311 0.000 0.196 49 Q C 2.226 178.118 176.000 -0.180 0.000 0.973 49 Q CA 1.808 57.534 55.803 -0.128 0.000 0.826 49 Q CB -0.975 27.724 28.738 -0.064 0.000 0.894 49 Q HN 0.211 nan 8.270 nan 0.000 0.439 50 V N -1.271 118.525 119.914 -0.197 0.000 2.427 50 V HA -0.098 4.208 4.120 0.311 0.000 0.248 50 V C 2.184 178.059 176.094 -0.366 0.000 1.051 50 V CA 1.690 63.856 62.300 -0.224 0.000 1.048 50 V CB -1.179 30.548 31.823 -0.160 0.000 0.666 50 V HN 0.282 nan 8.190 nan 0.000 0.456 51 A N 0.774 123.229 122.820 -0.609 0.000 1.969 51 A HA 0.143 4.650 4.320 0.311 0.000 0.218 51 A C 2.454 179.797 177.584 -0.401 0.000 1.169 51 A CA 1.969 53.589 52.037 -0.694 0.000 0.635 51 A CB -0.982 17.255 19.000 -1.272 0.000 0.810 51 A HN 1.001 nan 8.150 nan 0.000 0.445 52 A N -0.288 122.343 122.820 -0.314 0.000 2.070 52 A HA -0.040 4.467 4.320 0.311 0.000 0.220 52 A C 2.142 179.634 177.584 -0.154 0.000 1.159 52 A CA 2.090 54.010 52.037 -0.195 0.000 0.656 52 A CB -0.957 17.954 19.000 -0.147 0.000 0.800 52 A HN 0.781 nan 8.150 nan 0.000 0.453 53 T N -5.094 109.361 114.554 -0.164 0.000 3.122 53 T HA 0.431 4.967 4.350 0.311 0.000 0.250 53 T C 1.178 175.802 174.700 -0.127 0.000 1.067 53 T CA 0.976 63.001 62.100 -0.124 0.000 0.966 53 T CB 0.158 68.962 68.868 -0.107 0.000 1.002 53 T HN 1.640 nan 8.240 nan 0.000 0.542 54 G N 0.770 109.473 108.800 -0.161 0.000 2.132 54 G HA2 -0.153 3.994 3.960 0.311 0.000 0.234 54 G HA3 -0.153 3.994 3.960 0.311 0.000 0.234 54 G C -0.509 174.292 174.900 -0.165 0.000 0.989 54 G CA -0.009 45.001 45.100 -0.149 0.000 0.676 54 G HN 0.636 nan 8.290 nan 0.000 0.522 55 D N -1.138 119.137 120.400 -0.208 0.000 2.689 55 D HA 0.788 5.614 4.640 0.311 0.000 0.255 55 D C 0.791 176.898 176.300 -0.322 0.000 1.113 55 D CA 0.689 54.563 54.000 -0.211 0.000 1.115 55 D CB 1.262 41.968 40.800 -0.157 0.000 1.334 55 D HN 1.304 nan 8.370 nan 0.000 0.621 56 G N -0.410 108.200 108.800 -0.316 0.000 2.483 56 G HA2 0.005 4.152 3.960 0.311 0.000 0.521 56 G HA3 0.005 4.152 3.960 0.311 0.000 0.521 56 G C -2.766 171.820 174.900 -0.523 0.000 1.278 56 G CA -0.902 43.885 45.100 -0.522 0.000 0.965 56 G HN 0.464 nan 8.290 nan 0.000 0.504 57 P HA 0.355 nan 4.420 nan 0.000 0.274 57 P C -0.047 177.079 177.300 -0.291 0.000 1.246 57 P CA 0.157 62.903 63.100 -0.590 0.000 0.795 57 P CB 0.911 32.030 31.700 -0.968 0.000 1.006 58 D N -0.129 120.153 120.400 -0.197 0.000 2.162 58 D HA 0.016 4.843 4.640 0.311 0.000 0.203 58 D C 0.731 176.968 176.300 -0.106 0.000 0.967 58 D CA 1.240 55.160 54.000 -0.133 0.000 0.840 58 D CB -0.154 40.574 40.800 -0.122 0.000 0.972 58 D HN 0.416 nan 8.370 nan 0.000 0.482 59 I N -1.608 118.899 120.570 -0.106 0.000 2.769 59 I HA 0.460 4.817 4.170 0.311 0.000 0.298 59 I C -1.771 174.323 176.117 -0.040 0.000 1.128 59 I CA -1.202 60.045 61.300 -0.088 0.000 1.031 59 I CB 2.493 40.449 38.000 -0.074 0.000 1.235 59 I HN -0.153 nan 8.210 nan 0.000 0.423 60 I N 5.511 126.018 120.570 -0.105 0.000 2.582 60 I HA 0.558 4.915 4.170 0.311 0.000 0.292 60 I C -1.779 174.451 176.117 0.189 0.000 1.066 60 I CA -0.677 60.652 61.300 0.049 0.000 1.053 60 I CB 1.565 39.359 38.000 -0.344 0.000 1.241 60 I HN 0.633 nan 8.210 nan 0.000 0.421 61 F N 7.724 127.890 119.950 0.359 0.000 2.411 61 F HA 0.540 5.248 4.527 0.302 0.000 0.352 61 F C -0.467 175.625 175.800 0.486 0.000 1.123 61 F CA -0.041 58.189 58.000 0.384 0.000 1.044 61 F CB 1.245 40.400 39.000 0.258 0.000 1.135 61 F HN 0.429 nan 8.300 nan 0.000 0.461 62 W N 2.154 123.605 121.300 0.250 0.000 3.057 62 W HA 0.557 5.417 4.660 0.333 0.000 0.328 62 W C -1.368 174.967 176.519 -0.307 0.000 1.232 62 W CA -1.358 56.002 57.345 0.025 0.000 1.187 62 W CB 1.368 30.911 29.460 0.138 0.000 1.417 62 W HN 0.597 nan 8.180 nan 0.000 0.569 63 A N 1.836 124.352 122.820 -0.507 0.000 2.565 63 A HA -0.008 4.499 4.320 0.311 0.000 0.237 63 A C 1.079 178.419 177.584 -0.408 0.000 1.053 63 A CA 1.365 53.187 52.037 -0.359 0.000 0.755 63 A CB -0.158 18.623 19.000 -0.366 0.000 0.980 63 A HN 0.858 nan 8.150 nan 0.000 0.506 64 H N 1.299 120.143 119.070 -0.377 0.000 2.422 64 H HA -0.179 4.532 4.556 0.258 0.000 0.298 64 H C 1.140 176.329 175.328 -0.231 0.000 1.098 64 H CA 1.708 57.508 56.048 -0.413 0.000 1.315 64 H CB -0.160 29.488 29.762 -0.191 0.000 1.382 64 H HN 0.724 nan 8.280 nan 0.000 0.523 65 D N 0.803 120.630 120.400 -0.955 0.000 2.182 65 D HA -0.190 4.636 4.640 0.311 0.000 0.201 65 D C 1.763 177.910 176.300 -0.254 0.000 0.986 65 D CA 0.847 54.525 54.000 -0.536 0.000 0.847 65 D CB -0.325 40.214 40.800 -0.434 0.000 0.942 65 D HN 0.327 nan 8.370 nan 0.000 0.467 66 R N -0.391 119.964 120.500 -0.242 0.000 2.240 66 R HA 0.149 4.675 4.340 0.311 0.000 0.203 66 R C 2.142 178.164 176.300 -0.463 0.000 1.011 66 R CA 0.005 55.909 56.100 -0.326 0.000 1.007 66 R CB -0.527 29.566 30.300 -0.345 0.000 0.911 66 R HN 0.389 nan 8.270 nan 0.000 0.468 67 F N -0.487 119.207 119.950 -0.427 0.000 2.502 67 F HA -0.051 4.681 4.527 0.342 0.000 0.298 67 F C 2.282 177.910 175.800 -0.286 0.000 1.111 67 F CA 0.160 57.961 58.000 -0.331 0.000 1.445 67 F CB -0.074 38.898 39.000 -0.046 0.000 1.081 67 F HN 0.171 nan 8.300 nan 0.000 0.558 68 G N 0.548 109.291 108.800 -0.094 0.000 2.421 68 G HA2 -0.213 3.933 3.960 0.311 0.000 0.216 68 G HA3 -0.213 3.933 3.960 0.311 0.000 0.216 68 G C 1.885 176.485 174.900 -0.499 0.000 1.171 68 G CA 0.887 45.814 45.100 -0.288 0.000 0.775 68 G HN 0.438 nan 8.290 nan 0.000 0.543 69 G N -0.294 108.346 108.800 -0.266 0.000 2.402 69 G HA2 -0.129 4.018 3.960 0.311 0.000 0.216 69 G HA3 -0.129 4.018 3.960 0.311 0.000 0.216 69 G C 1.588 176.477 174.900 -0.020 0.000 1.162 69 G CA 0.713 45.727 45.100 -0.144 0.000 0.777 69 G HN 0.542 nan 8.290 nan 0.000 0.539 70 Y N 0.983 121.230 120.300 -0.088 0.000 2.128 70 Y HA -0.161 4.580 4.550 0.319 0.000 0.284 70 Y C 3.323 179.152 175.900 -0.118 0.000 1.154 70 Y CA 0.435 58.504 58.100 -0.052 0.000 1.149 70 Y CB -0.140 38.290 38.460 -0.049 0.000 0.976 70 Y HN 0.295 nan 8.280 nan 0.000 0.505 71 A N 0.109 122.888 122.820 -0.069 0.000 1.933 71 A HA -0.288 4.218 4.320 0.311 0.000 0.218 71 A C 2.098 179.604 177.584 -0.130 0.000 1.175 71 A CA 1.779 53.736 52.037 -0.134 0.000 0.628 71 A CB -0.866 17.995 19.000 -0.230 0.000 0.814 71 A HN 0.562 nan 8.150 nan 0.000 0.444 72 Q N -0.207 119.418 119.800 -0.292 0.000 2.135 72 Q HA -0.149 4.377 4.340 0.311 0.000 0.204 72 Q C 1.641 177.669 176.000 0.046 0.000 0.981 72 Q CA 1.861 57.650 55.803 -0.024 0.000 0.856 72 Q CB -0.142 28.577 28.738 -0.032 0.000 0.902 72 Q HN 0.555 nan 8.270 nan 0.000 0.425 73 S N -1.004 114.709 115.700 0.022 0.000 2.593 73 S HA 0.170 4.827 4.470 0.311 0.000 0.217 73 S C 0.791 175.398 174.600 0.011 0.000 0.966 73 S CA 0.512 58.726 58.200 0.023 0.000 0.914 73 S CB 0.487 63.699 63.200 0.019 0.000 0.776 73 S HN 0.710 nan 8.310 nan 0.000 0.523 74 G N 1.461 110.274 108.800 0.022 0.000 2.176 74 G HA2 -0.241 3.906 3.960 0.311 0.000 0.252 74 G HA3 -0.241 3.906 3.960 0.311 0.000 0.252 74 G C 0.521 175.417 174.900 -0.008 0.000 1.024 74 G CA 0.343 45.452 45.100 0.015 0.000 0.755 74 G HN 0.529 nan 8.290 nan 0.000 0.507 75 L N -1.159 120.063 121.223 -0.002 0.000 2.492 75 L HA 0.341 4.867 4.340 0.311 0.000 0.223 75 L C 1.304 178.184 176.870 0.017 0.000 1.132 75 L CA 0.501 55.328 54.840 -0.021 0.000 0.850 75 L CB -0.073 41.980 42.059 -0.011 0.000 0.966 75 L HN 0.242 nan 8.230 nan 0.000 0.454 76 L N -0.213 121.015 121.223 0.009 0.000 2.346 76 L HA 0.623 5.149 4.340 0.311 0.000 0.274 76 L C 0.098 176.965 176.870 -0.004 0.000 1.007 76 L CA -0.609 54.220 54.840 -0.019 0.000 0.818 76 L CB 1.840 43.858 42.059 -0.069 0.000 1.284 76 L HN -0.124 nan 8.230 nan 0.000 0.424 77 A N 1.750 124.566 122.820 -0.007 0.000 2.302 77 A HA 0.308 4.815 4.320 0.311 0.000 0.285 77 A C -0.143 177.451 177.584 0.016 0.000 1.105 77 A CA -0.376 51.665 52.037 0.006 0.000 0.816 77 A CB 0.610 19.613 19.000 0.005 0.000 1.067 77 A HN 0.787 nan 8.150 nan 0.000 0.489 78 E N 1.442 121.653 120.200 0.019 0.000 2.290 78 E HA 0.337 4.874 4.350 0.311 0.000 0.277 78 E C -0.079 176.523 176.600 0.004 0.000 1.035 78 E CA -0.316 56.094 56.400 0.017 0.000 0.873 78 E CB 0.228 29.937 29.700 0.016 0.000 1.029 78 E HN 0.545 nan 8.360 nan 0.000 0.419 79 I N 1.632 122.189 120.570 -0.022 0.000 2.713 79 I HA 0.310 4.667 4.170 0.311 0.000 0.300 79 I C 0.467 176.541 176.117 -0.072 0.000 1.009 79 I CA -0.590 60.680 61.300 -0.050 0.000 1.305 79 I CB 1.581 39.452 38.000 -0.216 0.000 1.430 79 I HN 0.456 nan 8.210 nan 0.000 0.546 80 T N 0.214 114.743 114.554 -0.042 0.000 3.374 80 T HA 0.403 4.940 4.350 0.311 0.000 0.267 80 T C -2.117 172.552 174.700 -0.051 0.000 0.996 80 T CA -1.150 60.923 62.100 -0.045 0.000 0.977 80 T CB -0.684 68.177 68.868 -0.010 0.000 1.149 80 T HN 0.605 nan 8.240 nan 0.000 0.517 81 P HA 0.212 nan 4.420 nan 0.000 0.268 81 P C -0.317 176.954 177.300 -0.048 0.000 1.204 81 P CA 0.012 63.076 63.100 -0.060 0.000 0.768 81 P CB 0.850 32.522 31.700 -0.048 0.000 0.842 82 D N 1.831 122.245 120.400 0.024 0.000 2.377 82 D HA 0.034 4.860 4.640 0.311 0.000 0.245 82 D C 1.185 177.490 176.300 0.009 0.000 1.196 82 D CA -0.560 53.446 54.000 0.010 0.000 0.962 82 D CB 0.802 41.623 40.800 0.035 0.000 1.127 82 D HN 0.298 nan 8.370 nan 0.000 0.471 83 K N -0.172 120.214 120.400 -0.022 0.000 2.113 83 K HA -0.243 4.263 4.320 0.311 0.000 0.208 83 K C 1.849 178.452 176.600 0.005 0.000 1.047 83 K CA 1.525 57.788 56.287 -0.039 0.000 0.928 83 K CB -0.399 32.082 32.500 -0.032 0.000 0.716 83 K HN 0.512 nan 8.250 nan 0.000 0.446 84 A N 0.569 123.418 122.820 0.049 0.000 1.873 84 A HA -0.157 4.350 4.320 0.311 0.000 0.215 84 A C 1.969 179.615 177.584 0.104 0.000 1.186 84 A CA 1.290 53.366 52.037 0.065 0.000 0.616 84 A CB -0.770 18.274 19.000 0.073 0.000 0.823 84 A HN 0.508 nan 8.150 nan 0.000 0.442 85 F N 0.889 120.867 119.950 0.047 0.000 2.171 85 F HA -0.176 4.536 4.527 0.308 0.000 0.300 85 F C 2.412 178.320 175.800 0.181 0.000 1.090 85 F CA 2.028 60.098 58.000 0.116 0.000 1.293 85 F CB -0.268 38.823 39.000 0.152 0.000 1.013 85 F HN 0.318 nan 8.300 nan 0.000 0.486 86 Q N -0.224 119.698 119.800 0.202 0.000 2.226 86 Q HA -0.196 4.331 4.340 0.311 0.000 0.204 86 Q C 1.372 177.487 176.000 0.192 0.000 0.975 86 Q CA 1.412 57.272 55.803 0.095 0.000 0.866 86 Q CB -0.274 28.195 28.738 -0.447 0.000 0.915 86 Q HN 0.425 nan 8.270 nan 0.000 0.440 87 D N 0.579 121.010 120.400 0.052 0.000 2.348 87 D HA -0.072 4.754 4.640 0.311 0.000 0.216 87 D C 1.113 177.394 176.300 -0.032 0.000 0.970 87 D CA 0.864 54.880 54.000 0.027 0.000 0.889 87 D CB 0.092 40.892 40.800 0.001 0.000 0.912 87 D HN 0.217 nan 8.370 nan 0.000 0.524 88 K N -0.171 120.161 120.400 -0.114 0.000 2.432 88 K HA 0.103 4.609 4.320 0.311 0.000 0.196 88 K C 0.619 177.090 176.600 -0.215 0.000 1.038 88 K CA 0.391 56.551 56.287 -0.212 0.000 0.986 88 K CB 0.509 32.780 32.500 -0.382 0.000 0.782 88 K HN 0.130 nan 8.250 nan 0.000 0.485 89 L N 0.178 121.336 121.223 -0.109 0.000 2.333 89 L HA 0.365 4.891 4.340 0.311 0.000 0.269 89 L C -0.302 176.502 176.870 -0.110 0.000 1.010 89 L CA -1.451 53.289 54.840 -0.166 0.000 0.818 89 L CB 0.616 42.530 42.059 -0.242 0.000 1.306 89 L HN -0.082 nan 8.230 nan 0.000 0.430 90 Y N 1.468 121.762 120.300 -0.010 0.000 2.805 90 Y HA -0.048 4.692 4.550 0.318 0.000 0.331 90 Y C -1.346 174.616 175.900 0.102 0.000 1.241 90 Y CA -0.687 57.475 58.100 0.103 0.000 1.546 90 Y CB -0.105 38.492 38.460 0.229 0.000 1.248 90 Y HN 0.474 nan 8.280 nan 0.000 0.559 91 P HA -0.292 nan 4.420 nan 0.000 0.216 91 P C 1.434 178.940 177.300 0.343 0.000 1.154 91 P CA 1.860 65.186 63.100 0.376 0.000 0.865 91 P CB -0.147 31.732 31.700 0.299 0.000 0.789 92 F N -0.079 119.966 119.950 0.160 0.000 2.408 92 F HA -0.119 4.576 4.527 0.279 0.000 0.300 92 F C 1.723 177.537 175.800 0.025 0.000 1.090 92 F CA 1.569 59.621 58.000 0.088 0.000 1.427 92 F CB -2.243 36.786 39.000 0.049 0.000 1.070 92 F HN -0.080 nan 8.300 nan 0.000 0.549 93 T N -3.537 110.568 114.554 -0.748 0.000 2.904 93 T HA -0.192 4.344 4.350 0.311 0.000 0.267 93 T C 1.531 175.979 174.700 -0.419 0.000 1.059 93 T CA 1.047 62.680 62.100 -0.778 0.000 1.137 93 T CB -1.238 67.151 68.868 -0.798 0.000 0.879 93 T HN 0.567 nan 8.240 nan 0.000 0.467 94 W N 2.133 123.359 121.300 -0.123 0.000 2.465 94 W HA 0.090 4.946 4.660 0.326 0.000 0.268 94 W C 1.647 178.145 176.519 -0.036 0.000 1.242 94 W CA 0.111 57.427 57.345 -0.047 0.000 1.248 94 W CB -0.096 29.365 29.460 0.002 0.000 1.118 94 W HN 0.249 nan 8.180 nan 0.000 0.587 95 D N -0.228 120.251 120.400 0.131 0.000 2.363 95 D HA -0.016 4.810 4.640 0.311 0.000 0.220 95 D C 1.902 178.123 176.300 -0.131 0.000 0.994 95 D CA 0.964 54.981 54.000 0.028 0.000 0.890 95 D CB -0.074 40.696 40.800 -0.049 0.000 0.906 95 D HN 0.200 nan 8.370 nan 0.000 0.530 96 A N 0.403 123.125 122.820 -0.163 0.000 2.220 96 A HA 0.068 4.575 4.320 0.311 0.000 0.211 96 A C 1.565 179.100 177.584 -0.083 0.000 1.176 96 A CA 0.085 51.933 52.037 -0.315 0.000 0.834 96 A CB 0.260 18.853 19.000 -0.677 0.000 0.868 96 A HN 0.148 nan 8.150 nan 0.000 0.488 97 V N -0.845 119.102 119.914 0.054 0.000 2.933 97 V HA 0.439 4.745 4.120 0.311 0.000 0.374 97 V C -0.043 176.191 176.094 0.234 0.000 1.321 97 V CA -0.522 61.885 62.300 0.178 0.000 1.290 97 V CB -1.274 30.656 31.823 0.179 0.000 1.346 97 V HN 0.532 nan 8.190 nan 0.000 0.560 98 R N -0.500 120.147 120.500 0.246 0.000 2.621 98 R HA 0.597 5.124 4.340 0.311 0.000 0.284 98 R C -2.257 174.245 176.300 0.338 0.000 0.998 98 R CA -0.770 55.484 56.100 0.257 0.000 0.895 98 R CB 2.143 32.568 30.300 0.208 0.000 1.195 98 R HN 0.208 nan 8.270 nan 0.000 0.450 99 Y N 2.667 123.057 120.300 0.151 0.000 2.331 99 Y HA 0.282 5.016 4.550 0.308 0.000 0.334 99 Y C -0.272 175.690 175.900 0.105 0.000 0.960 99 Y CA -0.802 57.384 58.100 0.143 0.000 1.130 99 Y CB 1.378 39.915 38.460 0.129 0.000 1.164 99 Y HN 1.003 nan 8.280 nan 0.000 0.458 100 N N 4.114 122.712 118.700 -0.170 0.000 2.740 100 N HA -0.263 4.663 4.740 0.311 0.000 0.248 100 N C 0.917 176.415 175.510 -0.020 0.000 1.062 100 N CA 0.582 53.554 53.050 -0.129 0.000 0.704 100 N CB -0.929 37.477 38.487 -0.136 0.000 0.968 100 N HN 1.204 nan 8.380 nan 0.000 0.547 101 G N -0.522 108.287 108.800 0.015 0.000 2.304 101 G HA2 -0.377 3.770 3.960 0.311 0.000 0.252 101 G HA3 -0.377 3.770 3.960 0.311 0.000 0.252 101 G C 0.078 175.007 174.900 0.048 0.000 1.014 101 G CA 0.909 46.023 45.100 0.023 0.000 0.619 101 G HN 0.446 nan 8.290 nan 0.000 0.525 102 K N 0.563 121.005 120.400 0.070 0.000 2.276 102 K HA 0.539 5.045 4.320 0.311 0.000 0.283 102 K C 0.030 176.689 176.600 0.098 0.000 1.044 102 K CA -0.785 55.543 56.287 0.070 0.000 0.944 102 K CB 1.135 33.679 32.500 0.074 0.000 1.012 102 K HN 0.097 nan 8.250 nan 0.000 0.472 103 L N 4.354 125.612 121.223 0.058 0.000 2.462 103 L HA 0.028 4.555 4.340 0.311 0.000 0.272 103 L C 0.715 177.627 176.870 0.069 0.000 1.166 103 L CA 0.466 55.349 54.840 0.072 0.000 0.880 103 L CB 0.097 42.150 42.059 -0.010 0.000 1.142 103 L HN 0.621 nan 8.230 nan 0.000 0.473 104 I N 0.378 121.020 120.570 0.120 0.000 3.947 104 I HA 0.822 5.178 4.170 0.311 0.000 0.327 104 I C 0.265 176.452 176.117 0.117 0.000 1.519 104 I CA -0.302 61.060 61.300 0.103 0.000 1.122 104 I CB 0.033 38.110 38.000 0.128 0.000 1.146 104 I HN 0.446 nan 8.210 nan 0.000 0.442 105 A N -0.271 122.630 122.820 0.135 0.000 2.569 105 A HA 0.685 5.192 4.320 0.311 0.000 0.292 105 A C -2.111 175.564 177.584 0.151 0.000 1.032 105 A CA -0.571 51.590 52.037 0.206 0.000 0.669 105 A CB 0.317 19.586 19.000 0.447 0.000 1.290 105 A HN 0.095 nan 8.150 nan 0.000 0.422 106 Y N 1.426 121.819 120.300 0.156 0.000 2.326 106 Y HA 0.496 5.230 4.550 0.307 0.000 0.337 106 Y C -1.976 173.908 175.900 -0.027 0.000 1.023 106 Y CA -2.012 56.156 58.100 0.112 0.000 1.143 106 Y CB 1.383 39.921 38.460 0.130 0.000 1.183 106 Y HN 0.431 nan 8.280 nan 0.000 0.485 107 P HA 0.104 nan 4.420 nan 0.000 0.276 107 P C -0.059 177.215 177.300 -0.044 0.000 1.230 107 P CA 0.137 63.143 63.100 -0.158 0.000 0.776 107 P CB 1.726 33.167 31.700 -0.432 0.000 0.888 108 I N 1.161 121.748 120.570 0.028 0.000 3.393 108 I HA 0.271 4.627 4.170 0.311 0.000 0.250 108 I C 1.217 177.378 176.117 0.074 0.000 1.122 108 I CA 0.295 61.659 61.300 0.107 0.000 1.484 108 I CB -1.122 37.020 38.000 0.236 0.000 1.468 108 I HN 0.309 nan 8.210 nan 0.000 0.461 109 A N 0.895 123.747 122.820 0.053 0.000 2.435 109 A HA 0.784 5.291 4.320 0.311 0.000 0.296 109 A C -1.026 176.564 177.584 0.010 0.000 1.147 109 A CA -0.378 51.684 52.037 0.042 0.000 0.775 109 A CB 2.057 21.088 19.000 0.052 0.000 1.340 109 A HN -0.074 nan 8.150 nan 0.000 0.427 110 V N 0.438 120.369 119.914 0.027 0.000 2.709 110 V HA 0.635 4.941 4.120 0.311 0.000 0.308 110 V C -0.479 175.657 176.094 0.070 0.000 1.062 110 V CA -0.448 61.881 62.300 0.048 0.000 0.901 110 V CB 1.649 33.515 31.823 0.071 0.000 1.003 110 V HN 0.988 nan 8.190 nan 0.000 0.425 111 E N 2.240 122.504 120.200 0.106 0.000 2.314 111 E HA 0.848 5.385 4.350 0.311 0.000 0.272 111 E C -1.058 175.654 176.600 0.187 0.000 0.884 111 E CA -0.461 56.013 56.400 0.123 0.000 0.753 111 E CB 2.380 32.163 29.700 0.139 0.000 1.213 111 E HN 1.042 nan 8.360 nan 0.000 0.432 112 A N 3.302 126.215 122.820 0.155 0.000 2.601 112 A HA 0.450 4.957 4.320 0.311 0.000 0.291 112 A C -1.500 176.133 177.584 0.082 0.000 1.075 112 A CA -0.772 51.366 52.037 0.169 0.000 0.671 112 A CB 0.674 19.750 19.000 0.126 0.000 1.277 112 A HN 0.584 nan 8.150 nan 0.000 0.417 113 L N 0.999 122.260 121.223 0.064 0.000 2.473 113 L HA 0.511 5.037 4.340 0.311 0.000 0.268 113 L C 0.609 177.475 176.870 -0.006 0.000 1.215 113 L CA 0.152 54.991 54.840 -0.002 0.000 0.823 113 L CB 1.118 43.159 42.059 -0.029 0.000 1.099 113 L HN 0.733 nan 8.230 nan 0.000 0.483 114 S N 1.002 116.697 115.700 -0.009 0.000 2.651 114 S HA 0.498 5.155 4.470 0.311 0.000 0.279 114 S C -1.102 173.478 174.600 -0.032 0.000 1.148 114 S CA -0.665 57.536 58.200 0.002 0.000 0.837 114 S CB 1.914 65.151 63.200 0.063 0.000 1.138 114 S HN 0.390 nan 8.310 nan 0.000 0.478 115 L N 2.574 123.770 121.223 -0.045 0.000 2.276 115 L HA 0.573 5.099 4.340 0.311 0.000 0.286 115 L C -1.450 175.409 176.870 -0.017 0.000 1.061 115 L CA -0.296 54.498 54.840 -0.077 0.000 0.807 115 L CB 0.293 42.286 42.059 -0.109 0.000 1.177 115 L HN 0.616 nan 8.230 nan 0.000 0.429 116 I N 5.796 126.309 120.570 -0.096 0.000 2.433 116 I HA 0.342 4.698 4.170 0.311 0.000 0.292 116 I C -0.929 175.129 176.117 -0.099 0.000 1.001 116 I CA -0.703 60.504 61.300 -0.155 0.000 1.119 116 I CB 1.698 39.464 38.000 -0.390 0.000 1.289 116 I HN 0.494 nan 8.210 nan 0.000 0.438 117 Y N 4.032 124.354 120.300 0.036 0.000 2.605 117 Y HA 0.532 5.267 4.550 0.308 0.000 0.343 117 Y C -0.697 175.453 175.900 0.416 0.000 1.036 117 Y CA -1.376 56.854 58.100 0.216 0.000 1.065 117 Y CB 0.982 39.488 38.460 0.077 0.000 1.288 117 Y HN 0.435 nan 8.280 nan 0.000 0.481 118 N N 2.243 121.224 118.700 0.469 0.000 2.469 118 N HA 0.141 5.067 4.740 0.311 0.000 0.239 118 N C 0.008 175.639 175.510 0.200 0.000 1.053 118 N CA -0.145 53.013 53.050 0.180 0.000 0.937 118 N CB 0.930 39.413 38.487 -0.008 0.000 1.163 118 N HN 0.881 nan 8.380 nan 0.000 0.509 119 K N 1.739 122.198 120.400 0.100 0.000 2.211 119 K HA -0.139 4.368 4.320 0.311 0.000 0.204 119 K C 0.356 177.012 176.600 0.094 0.000 1.047 119 K CA 1.249 57.631 56.287 0.158 0.000 0.935 119 K CB 0.314 32.837 32.500 0.037 0.000 0.728 119 K HN 0.478 nan 8.250 nan 0.000 0.452 120 D N 0.618 121.042 120.400 0.041 0.000 2.183 120 D HA -0.055 4.771 4.640 0.311 0.000 0.203 120 D C 1.753 178.067 176.300 0.023 0.000 0.969 120 D CA 0.928 54.938 54.000 0.016 0.000 0.842 120 D CB 0.097 40.890 40.800 -0.012 0.000 0.957 120 D HN 0.154 nan 8.370 nan 0.000 0.484 121 L N -0.801 120.443 121.223 0.036 0.000 2.354 121 L HA 0.140 4.666 4.340 0.311 0.000 0.212 121 L C 0.310 177.210 176.870 0.050 0.000 1.091 121 L CA 0.160 55.020 54.840 0.033 0.000 0.828 121 L CB 0.629 42.705 42.059 0.028 0.000 0.973 121 L HN -0.060 nan 8.230 nan 0.000 0.461 122 L N 0.116 121.394 121.223 0.091 0.000 2.481 122 L HA 0.368 4.894 4.340 0.311 0.000 0.255 122 L C -2.116 174.806 176.870 0.087 0.000 1.192 122 L CA -1.209 53.674 54.840 0.071 0.000 0.924 122 L CB 1.100 43.207 42.059 0.081 0.000 1.179 122 L HN -0.234 nan 8.230 nan 0.000 0.491 123 P HA -0.028 nan 4.420 nan 0.000 0.230 123 P C -0.228 177.056 177.300 -0.026 0.000 1.158 123 P CA 0.931 64.062 63.100 0.053 0.000 0.769 123 P CB 0.152 31.866 31.700 0.023 0.000 0.807 124 N N -0.292 118.349 118.700 -0.098 0.000 2.716 124 N HA 0.178 5.104 4.740 0.311 0.000 0.253 124 N C -2.638 172.716 175.510 -0.260 0.000 1.170 124 N CA -1.815 51.137 53.050 -0.164 0.000 0.807 124 N CB 1.128 39.554 38.487 -0.101 0.000 1.183 124 N HN -0.112 nan 8.380 nan 0.000 0.524 125 P HA 0.156 nan 4.420 nan 0.000 0.268 125 P C -2.674 174.439 177.300 -0.312 0.000 1.205 125 P CA -0.756 62.035 63.100 -0.516 0.000 0.771 125 P CB 0.415 31.526 31.700 -0.983 0.000 0.858 126 P HA 0.052 nan 4.420 nan 0.000 0.268 126 P C 0.370 177.546 177.300 -0.206 0.000 1.205 126 P CA 0.003 62.989 63.100 -0.191 0.000 0.771 126 P CB 0.797 32.393 31.700 -0.174 0.000 0.858 127 K N 0.285 120.591 120.400 -0.156 0.000 2.356 127 K HA 0.117 4.624 4.320 0.311 0.000 0.195 127 K C 1.001 177.521 176.600 -0.133 0.000 1.037 127 K CA 0.649 56.851 56.287 -0.141 0.000 1.014 127 K CB 0.038 32.477 32.500 -0.101 0.000 0.815 127 K HN 0.443 nan 8.250 nan 0.000 0.507 128 T N -1.535 112.945 114.554 -0.125 0.000 2.906 128 T HA 0.297 4.833 4.350 0.311 0.000 0.295 128 T C -0.093 174.554 174.700 -0.088 0.000 1.061 128 T CA -0.690 61.366 62.100 -0.074 0.000 1.000 128 T CB 0.654 69.513 68.868 -0.015 0.000 1.103 128 T HN 0.130 nan 8.240 nan 0.000 0.486 129 W N 1.212 122.452 121.300 -0.101 0.000 2.388 129 W HA 0.050 4.891 4.660 0.301 0.000 0.294 129 W C 2.080 178.560 176.519 -0.065 0.000 1.212 129 W CA 0.610 57.860 57.345 -0.159 0.000 1.271 129 W CB 0.003 29.185 29.460 -0.463 0.000 1.126 129 W HN 0.792 nan 8.180 nan 0.000 0.535 130 E N 0.321 120.602 120.200 0.134 0.000 2.171 130 E HA -0.236 4.301 4.350 0.311 0.000 0.197 130 E C 1.620 178.363 176.600 0.238 0.000 0.997 130 E CA 1.682 58.231 56.400 0.248 0.000 0.810 130 E CB -0.368 29.423 29.700 0.152 0.000 0.738 130 E HN 0.362 nan 8.360 nan 0.000 0.467 131 E N -0.099 120.174 120.200 0.122 0.000 2.268 131 E HA -0.103 4.434 4.350 0.311 0.000 0.195 131 E C 1.882 178.513 176.600 0.051 0.000 0.995 131 E CA 0.402 56.838 56.400 0.061 0.000 0.836 131 E CB -0.058 29.640 29.700 -0.003 0.000 0.763 131 E HN 0.307 nan 8.360 nan 0.000 0.491 132 I N 1.126 121.752 120.570 0.094 0.000 2.151 132 I HA -0.237 4.120 4.170 0.311 0.000 0.243 132 I C -0.796 175.271 176.117 -0.082 0.000 1.080 132 I CA 1.154 62.479 61.300 0.041 0.000 1.339 132 I CB -1.278 36.801 38.000 0.132 0.000 1.039 132 I HN 0.085 nan 8.210 nan 0.000 0.409 133 P HA -0.225 nan 4.420 nan 0.000 0.215 133 P C 1.511 178.646 177.300 -0.274 0.000 1.157 133 P CA 2.100 64.930 63.100 -0.450 0.000 0.874 133 P CB -0.027 31.616 31.700 -0.095 0.000 0.790 134 A N -1.063 121.712 122.820 -0.075 0.000 1.930 134 A HA -0.157 4.350 4.320 0.311 0.000 0.217 134 A C 2.130 179.694 177.584 -0.034 0.000 1.175 134 A CA 1.301 53.322 52.037 -0.025 0.000 0.627 134 A CB -1.623 17.381 19.000 0.006 0.000 0.815 134 A HN 0.152 nan 8.150 nan 0.000 0.443 135 L N 0.184 121.379 121.223 -0.046 0.000 2.083 135 L HA -0.146 4.380 4.340 0.311 0.000 0.209 135 L C 1.874 178.726 176.870 -0.030 0.000 1.083 135 L CA 2.635 57.455 54.840 -0.034 0.000 0.752 135 L CB -0.543 41.494 42.059 -0.037 0.000 0.899 135 L HN 0.480 nan 8.230 nan 0.000 0.433 136 D N -0.610 119.749 120.400 -0.069 0.000 2.097 136 D HA -0.255 4.571 4.640 0.311 0.000 0.197 136 D C 2.259 178.579 176.300 0.033 0.000 0.984 136 D CA 1.490 55.474 54.000 -0.027 0.000 0.826 136 D CB -0.090 40.653 40.800 -0.095 0.000 0.973 136 D HN 0.316 nan 8.370 nan 0.000 0.460 137 K N 0.397 120.819 120.400 0.036 0.000 2.103 137 K HA -0.217 4.289 4.320 0.311 0.000 0.207 137 K C 2.087 178.712 176.600 0.042 0.000 1.048 137 K CA 1.356 57.687 56.287 0.073 0.000 0.930 137 K CB -0.112 32.439 32.500 0.084 0.000 0.716 137 K HN 0.196 nan 8.250 nan 0.000 0.444 138 E N 0.511 120.725 120.200 0.023 0.000 2.051 138 E HA -0.172 4.364 4.350 0.311 0.000 0.192 138 E C 2.071 178.681 176.600 0.018 0.000 0.991 138 E CA 1.111 57.521 56.400 0.016 0.000 0.799 138 E CB -0.007 29.696 29.700 0.006 0.000 0.748 138 E HN 0.345 nan 8.360 nan 0.000 0.449 139 L N 0.354 121.589 121.223 0.019 0.000 2.217 139 L HA -0.111 4.416 4.340 0.311 0.000 0.211 139 L C 2.371 179.258 176.870 0.027 0.000 1.107 139 L CA 0.629 55.482 54.840 0.022 0.000 0.783 139 L CB -0.120 41.954 42.059 0.026 0.000 0.919 139 L HN -0.025 nan 8.230 nan 0.000 0.442 140 K N 0.580 121.001 120.400 0.036 0.000 2.209 140 K HA -0.064 4.442 4.320 0.311 0.000 0.204 140 K C 1.989 178.606 176.600 0.027 0.000 1.048 140 K CA 1.081 57.391 56.287 0.038 0.000 0.940 140 K CB -0.412 32.120 32.500 0.052 0.000 0.729 140 K HN 0.238 nan 8.250 nan 0.000 0.451 141 A N 1.122 123.956 122.820 0.024 0.000 2.172 141 A HA -0.143 4.363 4.320 0.311 0.000 0.216 141 A C 1.310 178.902 177.584 0.013 0.000 1.154 141 A CA 1.498 53.546 52.037 0.018 0.000 0.701 141 A CB -0.361 18.649 19.000 0.016 0.000 0.789 141 A HN 0.422 nan 8.150 nan 0.000 0.465 142 K N -2.800 117.608 120.400 0.014 0.000 2.501 142 K HA 0.428 4.935 4.320 0.311 0.000 0.204 142 K C 0.710 177.316 176.600 0.010 0.000 1.067 142 K CA 0.406 56.698 56.287 0.009 0.000 1.060 142 K CB -0.122 32.382 32.500 0.007 0.000 0.873 142 K HN 0.735 nan 8.250 nan 0.000 0.540 143 G N 1.506 110.314 108.800 0.013 0.000 2.141 143 G HA2 -0.208 3.938 3.960 0.311 0.000 0.242 143 G HA3 -0.208 3.938 3.960 0.311 0.000 0.242 143 G C -0.397 174.512 174.900 0.016 0.000 0.982 143 G CA 0.067 45.175 45.100 0.013 0.000 0.662 143 G HN 0.242 nan 8.290 nan 0.000 0.527 144 K N 0.133 120.545 120.400 0.020 0.000 2.306 144 K HA 0.806 5.312 4.320 0.311 0.000 0.236 144 K C 0.228 176.852 176.600 0.040 0.000 1.013 144 K CA -0.006 56.296 56.287 0.025 0.000 0.857 144 K CB 1.836 34.347 32.500 0.020 0.000 1.214 144 K HN 0.648 nan 8.250 nan 0.000 0.449 145 S N -1.375 114.356 115.700 0.051 0.000 2.566 145 S HA 0.599 5.256 4.470 0.311 0.000 0.298 145 S C 0.685 175.332 174.600 0.079 0.000 1.083 145 S CA -0.315 57.927 58.200 0.070 0.000 0.978 145 S CB 1.892 65.140 63.200 0.080 0.000 1.073 145 S HN 0.569 nan 8.310 nan 0.000 0.491 146 A N 1.270 124.136 122.820 0.078 0.000 1.854 146 A HA 0.400 4.907 4.320 0.311 0.000 0.214 146 A C 0.604 178.253 177.584 0.109 0.000 1.192 146 A CA 1.093 53.173 52.037 0.072 0.000 0.611 146 A CB -0.669 18.350 19.000 0.032 0.000 0.832 146 A HN 1.070 nan 8.150 nan 0.000 0.442 147 L N -1.569 119.737 121.223 0.138 0.000 2.445 147 L HA 0.753 5.279 4.340 0.311 0.000 0.262 147 L C -1.243 175.762 176.870 0.225 0.000 0.974 147 L CA -0.265 54.688 54.840 0.189 0.000 0.822 147 L CB 1.911 44.093 42.059 0.205 0.000 1.339 147 L HN 0.346 nan 8.230 nan 0.000 0.409 148 M N 5.950 125.702 119.600 0.254 0.000 2.255 148 M HA 0.511 5.178 4.480 0.311 0.000 0.275 148 M C -1.621 174.841 176.300 0.269 0.000 1.050 148 M CA -0.287 55.134 55.300 0.201 0.000 0.978 148 M CB 1.918 34.593 32.600 0.126 0.000 1.761 148 M HN 0.614 nan 8.290 nan 0.000 0.479 149 F N 0.371 120.355 119.950 0.058 0.000 2.685 149 F HA 0.629 5.343 4.527 0.311 0.000 0.315 149 F C -0.650 175.150 175.800 0.000 0.000 1.126 149 F CA -1.233 56.785 58.000 0.030 0.000 0.950 149 F CB 0.979 40.058 39.000 0.132 0.000 1.360 149 F HN 0.456 nan 8.300 nan 0.000 0.469 150 N N 1.835 120.498 118.700 -0.061 0.000 2.417 150 N HA 0.100 5.026 4.740 0.311 0.000 0.272 150 N C 0.060 175.479 175.510 -0.150 0.000 1.304 150 N CA 0.187 53.107 53.050 -0.217 0.000 0.906 150 N CB 0.420 38.577 38.487 -0.550 0.000 1.135 150 N HN 0.802 nan 8.380 nan 0.000 0.483 151 L N 2.205 123.299 121.223 -0.214 0.000 2.640 151 L HA 0.118 4.645 4.340 0.311 0.000 0.230 151 L C 1.576 178.450 176.870 0.007 0.000 1.123 151 L CA -0.043 54.707 54.840 -0.149 0.000 0.900 151 L CB 0.068 41.989 42.059 -0.230 0.000 1.146 151 L HN 0.448 nan 8.230 nan 0.000 0.484 152 Q N 0.137 119.953 119.800 0.028 0.000 2.163 152 Q HA 0.091 4.617 4.340 0.311 0.000 0.198 152 Q C 0.387 176.473 176.000 0.143 0.000 0.954 152 Q CA 0.896 56.739 55.803 0.066 0.000 0.851 152 Q CB 0.368 29.131 28.738 0.041 0.000 0.928 152 Q HN 0.309 nan 8.270 nan 0.000 0.459 153 E N 1.043 121.385 120.200 0.237 0.000 2.171 153 E HA 0.164 4.701 4.350 0.311 0.000 0.271 153 E C -1.764 175.134 176.600 0.496 0.000 0.916 153 E CA -2.160 54.450 56.400 0.350 0.000 0.774 153 E CB 1.731 31.676 29.700 0.408 0.000 1.128 153 E HN -0.078 nan 8.360 nan 0.000 0.403 154 P HA -0.200 nan 4.420 nan 0.000 0.221 154 P C 1.332 179.055 177.300 0.706 0.000 1.145 154 P CA 1.041 64.459 63.100 0.531 0.000 0.795 154 P CB 0.142 32.109 31.700 0.446 0.000 0.775 155 Y N 0.075 120.742 120.300 0.611 0.000 2.274 155 Y HA -0.171 4.483 4.550 0.173 0.000 0.290 155 Y C 1.936 178.063 175.900 0.378 0.000 1.145 155 Y CA 1.585 60.016 58.100 0.551 0.000 1.203 155 Y CB -0.822 37.775 38.460 0.229 0.000 0.984 155 Y HN -0.238 nan 8.280 nan 0.000 0.533 156 F N -0.689 119.586 119.950 0.541 0.000 2.416 156 F HA -0.050 4.694 4.527 0.362 0.000 0.296 156 F C 2.454 178.530 175.800 0.460 0.000 1.099 156 F CA 1.456 59.743 58.000 0.478 0.000 1.427 156 F CB -0.543 38.815 39.000 0.596 0.000 1.079 156 F HN 0.091 nan 8.300 nan 0.000 0.536 157 T N -3.770 111.157 114.554 0.621 0.000 3.037 157 T HA -0.131 4.406 4.350 0.311 0.000 0.251 157 T C 1.857 176.726 174.700 0.281 0.000 1.079 157 T CA -0.103 62.284 62.100 0.479 0.000 1.067 157 T CB -0.693 68.407 68.868 0.388 0.000 0.948 157 T HN 0.492 nan 8.240 nan 0.000 0.496 158 W N 2.850 124.220 121.300 0.117 0.000 2.342 158 W HA -0.061 4.779 4.660 0.301 0.000 0.297 158 W C -1.729 174.708 176.519 -0.136 0.000 1.213 158 W CA 0.854 58.193 57.345 -0.011 0.000 1.251 158 W CB -0.998 28.446 29.460 -0.027 0.000 1.136 158 W HN 0.293 nan 8.180 nan 0.000 0.526 159 P HA -0.248 nan 4.420 nan 0.000 0.216 159 P C 2.048 179.192 177.300 -0.260 0.000 1.153 159 P CA 1.948 64.946 63.100 -0.169 0.000 0.858 159 P CB -0.508 31.168 31.700 -0.040 0.000 0.789 160 L N -1.260 119.776 121.223 -0.312 0.000 2.044 160 L HA -0.083 4.444 4.340 0.311 0.000 0.205 160 L C 2.196 178.725 176.870 -0.568 0.000 1.075 160 L CA 1.438 55.917 54.840 -0.603 0.000 0.747 160 L CB -0.502 40.991 42.059 -0.943 0.000 0.903 160 L HN -0.119 nan 8.230 nan 0.000 0.435 161 I N 0.131 120.398 120.570 -0.506 0.000 2.361 161 I HA -0.254 4.103 4.170 0.311 0.000 0.251 161 I C 2.594 178.296 176.117 -0.692 0.000 1.133 161 I CA 1.135 62.118 61.300 -0.529 0.000 1.413 161 I CB -0.391 37.345 38.000 -0.440 0.000 1.073 161 I HN 0.298 nan 8.210 nan 0.000 0.424 162 A N 0.464 122.713 122.820 -0.951 0.000 2.021 162 A HA 0.113 4.620 4.320 0.311 0.000 0.216 162 A C 2.548 179.917 177.584 -0.359 0.000 1.163 162 A CA 1.017 52.554 52.037 -0.833 0.000 0.676 162 A CB -0.531 17.814 19.000 -1.092 0.000 0.818 162 A HN 0.362 nan 8.150 nan 0.000 0.453 163 A N 0.413 123.072 122.820 -0.268 0.000 1.909 163 A HA -0.314 4.192 4.320 0.311 0.000 0.221 163 A C 1.663 179.231 177.584 -0.027 0.000 1.223 163 A CA 2.408 54.395 52.037 -0.085 0.000 0.658 163 A CB -0.702 18.309 19.000 0.017 0.000 0.831 163 A HN 0.454 nan 8.150 nan 0.000 0.462 164 D N -2.773 117.636 120.400 0.015 0.000 2.395 164 D HA 0.389 5.215 4.640 0.311 0.000 0.226 164 D C 0.819 177.108 176.300 -0.019 0.000 1.146 164 D CA 1.060 55.052 54.000 -0.013 0.000 0.830 164 D CB -0.044 40.743 40.800 -0.021 0.000 0.958 164 D HN 0.534 nan 8.370 nan 0.000 0.501 165 G N -1.374 107.413 108.800 -0.021 0.000 2.935 165 G HA2 -0.041 4.106 3.960 0.311 0.000 0.213 165 G HA3 -0.041 4.106 3.960 0.311 0.000 0.213 165 G C 0.710 175.648 174.900 0.062 0.000 0.984 165 G CA -0.252 44.872 45.100 0.040 0.000 0.790 165 G HN 0.458 nan 8.290 nan 0.000 0.538 166 G N 0.225 108.964 108.800 -0.101 0.000 2.503 166 G HA2 0.695 4.841 3.960 0.311 0.000 0.257 166 G HA3 0.695 4.841 3.960 0.311 0.000 0.257 166 G C -0.405 174.561 174.900 0.110 0.000 1.214 166 G CA 0.296 45.288 45.100 -0.180 0.000 0.839 166 G HN 1.437 nan 8.290 nan 0.000 0.559 167 Y N -2.465 118.019 120.300 0.306 0.000 2.641 167 Y HA 0.650 5.384 4.550 0.306 0.000 0.333 167 Y C 0.610 176.737 175.900 0.377 0.000 1.174 167 Y CA -0.753 57.611 58.100 0.440 0.000 1.057 167 Y CB 0.774 39.372 38.460 0.231 0.000 1.322 167 Y HN 0.672 nan 8.280 nan 0.000 0.457 168 A N 1.230 124.207 122.820 0.261 0.000 1.850 168 A HA 0.412 4.919 4.320 0.311 0.000 0.212 168 A C -0.383 176.927 177.584 -0.457 0.000 1.208 168 A CA 1.159 52.951 52.037 -0.409 0.000 0.609 168 A CB -0.193 18.167 19.000 -1.067 0.000 0.860 168 A HN 0.557 nan 8.150 nan 0.000 0.448 169 F N -1.222 118.876 119.950 0.246 0.000 2.581 169 F HA 0.498 5.206 4.527 0.303 0.000 0.311 169 F C -0.190 175.884 175.800 0.456 0.000 1.113 169 F CA -1.223 56.973 58.000 0.327 0.000 0.935 169 F CB 1.757 40.833 39.000 0.128 0.000 1.232 169 F HN -0.074 nan 8.300 nan 0.000 0.445 170 K N 2.460 123.178 120.400 0.530 0.000 2.416 170 K HA 0.123 4.629 4.320 0.311 0.000 0.283 170 K C -1.608 175.156 176.600 0.274 0.000 1.037 170 K CA 0.170 56.579 56.287 0.204 0.000 0.995 170 K CB -0.026 32.525 32.500 0.085 0.000 0.938 170 K HN 0.540 nan 8.250 nan 0.000 0.475 171 Y N 2.941 123.240 120.300 -0.001 0.000 2.341 171 Y HA 0.435 5.182 4.550 0.328 0.000 0.337 171 Y C -0.622 175.187 175.900 -0.153 0.000 1.014 171 Y CA -0.576 57.391 58.100 -0.222 0.000 1.111 171 Y CB 1.106 39.362 38.460 -0.341 0.000 1.194 171 Y HN 0.824 nan 8.280 nan 0.000 0.462 172 E N 4.672 124.447 120.200 -0.708 0.000 2.390 172 E HA 0.200 4.736 4.350 0.311 0.000 0.280 172 E C -0.921 175.355 176.600 -0.541 0.000 0.992 172 E CA -0.499 55.608 56.400 -0.488 0.000 0.790 172 E CB 0.817 30.381 29.700 -0.226 0.000 1.248 172 E HN 0.803 nan 8.360 nan 0.000 0.447 173 N N 2.088 120.576 118.700 -0.354 0.000 2.701 173 N HA -0.305 4.621 4.740 0.311 0.000 0.250 173 N C 0.639 175.959 175.510 -0.316 0.000 1.046 173 N CA 1.325 54.222 53.050 -0.256 0.000 0.733 173 N CB -1.934 36.451 38.487 -0.171 0.000 0.973 173 N HN 1.218 nan 8.380 nan 0.000 0.541 174 G N -1.106 107.376 108.800 -0.529 0.000 2.153 174 G HA2 -0.359 3.788 3.960 0.311 0.000 0.252 174 G HA3 -0.359 3.788 3.960 0.311 0.000 0.252 174 G C -0.198 174.475 174.900 -0.378 0.000 0.994 174 G CA 1.023 45.893 45.100 -0.383 0.000 0.698 174 G HN 0.931 nan 8.290 nan 0.000 0.521 175 K N -1.024 118.985 120.400 -0.652 0.000 2.508 175 K HA 0.612 5.118 4.320 0.311 0.000 0.260 175 K C -1.071 175.335 176.600 -0.323 0.000 0.949 175 K CA -1.043 55.056 56.287 -0.313 0.000 0.834 175 K CB 1.267 33.662 32.500 -0.175 0.000 1.365 175 K HN -0.013 nan 8.250 nan 0.000 0.437 176 Y N 1.296 121.627 120.300 0.052 0.000 2.327 176 Y HA 0.119 4.851 4.550 0.304 0.000 0.336 176 Y C 0.098 176.013 175.900 0.025 0.000 1.035 176 Y CA -0.210 57.951 58.100 0.102 0.000 1.165 176 Y CB 1.098 39.608 38.460 0.083 0.000 1.181 176 Y HN 0.485 nan 8.280 nan 0.000 0.494 177 D N 4.316 124.859 120.400 0.237 0.000 2.468 177 D HA 0.137 4.964 4.640 0.311 0.000 0.218 177 D C 0.999 177.450 176.300 0.251 0.000 1.155 177 D CA 0.123 54.227 54.000 0.174 0.000 0.924 177 D CB 0.241 41.127 40.800 0.143 0.000 1.029 177 D HN 0.625 nan 8.370 nan 0.000 0.515 178 I N 2.321 122.976 120.570 0.142 0.000 2.597 178 I HA -0.252 4.105 4.170 0.311 0.000 0.262 178 I C 2.018 178.312 176.117 0.295 0.000 1.194 178 I CA 0.878 62.250 61.300 0.120 0.000 1.437 178 I CB 0.046 38.043 38.000 -0.005 0.000 1.096 178 I HN 0.201 nan 8.210 nan 0.000 0.451 179 K N -0.204 120.336 120.400 0.232 0.000 2.367 179 K HA 0.055 4.561 4.320 0.311 0.000 0.194 179 K C 0.220 176.947 176.600 0.211 0.000 1.027 179 K CA 0.292 56.699 56.287 0.200 0.000 1.075 179 K CB -0.001 32.577 32.500 0.129 0.000 0.845 179 K HN 0.092 nan 8.250 nan 0.000 0.529 180 D N 1.567 122.130 120.400 0.272 0.000 2.499 180 D HA 0.107 4.934 4.640 0.311 0.000 0.225 180 D C -0.998 175.519 176.300 0.361 0.000 1.124 180 D CA -0.301 53.870 54.000 0.284 0.000 0.938 180 D CB 0.300 41.263 40.800 0.271 0.000 1.014 180 D HN -0.295 nan 8.370 nan 0.000 0.517 181 V N 2.016 122.030 119.914 0.168 0.000 2.472 181 V HA 0.642 4.948 4.120 0.311 0.000 0.290 181 V C 1.195 177.130 176.094 -0.265 0.000 1.037 181 V CA -0.777 61.482 62.300 -0.067 0.000 0.908 181 V CB 1.942 33.669 31.823 -0.159 0.000 0.985 181 V HN 0.565 nan 8.190 nan 0.000 0.454 182 G N 2.313 110.684 108.800 -0.716 0.000 4.873 182 G HA2 0.397 4.543 3.960 0.311 0.000 0.314 182 G HA3 0.397 4.543 3.960 0.311 0.000 0.314 182 G C 0.516 175.183 174.900 -0.389 0.000 1.426 182 G CA 0.370 44.862 45.100 -1.014 0.000 1.136 182 G HN 0.823 nan 8.290 nan 0.000 0.589 183 V N -2.003 117.818 119.914 -0.154 0.000 3.621 183 V HA 0.204 4.511 4.120 0.311 0.000 0.263 183 V C 0.913 176.981 176.094 -0.045 0.000 1.272 183 V CA 0.997 63.298 62.300 0.001 0.000 1.080 183 V CB 0.748 32.593 31.823 0.038 0.000 0.816 183 V HN 0.300 nan 8.190 nan 0.000 0.451 184 D N 1.077 121.434 120.400 -0.072 0.000 2.593 184 D HA 0.123 4.949 4.640 0.311 0.000 0.241 184 D C 0.245 176.517 176.300 -0.047 0.000 1.257 184 D CA -0.267 53.702 54.000 -0.051 0.000 0.828 184 D CB -0.779 39.998 40.800 -0.040 0.000 1.049 184 D HN 0.657 nan 8.370 nan 0.000 0.490 185 N N 0.063 118.724 118.700 -0.065 0.000 2.379 185 N HA 0.363 5.290 4.740 0.311 0.000 0.260 185 N C 1.412 176.907 175.510 -0.025 0.000 1.254 185 N CA -0.070 52.957 53.050 -0.038 0.000 0.958 185 N CB 0.445 38.911 38.487 -0.036 0.000 1.208 185 N HN -0.083 nan 8.380 nan 0.000 0.532 186 A N -0.202 122.613 122.820 -0.008 0.000 1.892 186 A HA -0.070 4.437 4.320 0.311 0.000 0.218 186 A C 2.073 179.656 177.584 -0.000 0.000 1.188 186 A CA 2.170 54.206 52.037 -0.002 0.000 0.631 186 A CB -1.818 17.183 19.000 0.002 0.000 0.822 186 A HN 0.812 nan 8.150 nan 0.000 0.447 187 G N -0.679 108.117 108.800 -0.007 0.000 2.446 187 G HA2 -0.023 4.123 3.960 0.311 0.000 0.217 187 G HA3 -0.023 4.123 3.960 0.311 0.000 0.217 187 G C 1.782 176.665 174.900 -0.028 0.000 1.168 187 G CA 1.637 46.734 45.100 -0.005 0.000 0.771 187 G HN 0.868 nan 8.290 nan 0.000 0.551 188 A N 0.807 123.578 122.820 -0.082 0.000 1.902 188 A HA -0.032 4.474 4.320 0.311 0.000 0.217 188 A C 2.320 179.855 177.584 -0.083 0.000 1.181 188 A CA 2.048 54.004 52.037 -0.136 0.000 0.623 188 A CB -0.368 18.553 19.000 -0.130 0.000 0.818 188 A HN 0.397 nan 8.150 nan 0.000 0.443 189 K N -0.362 120.015 120.400 -0.038 0.000 2.097 189 K HA -0.016 4.490 4.320 0.311 0.000 0.205 189 K C 2.307 178.917 176.600 0.015 0.000 1.050 189 K CA 1.032 57.309 56.287 -0.016 0.000 0.938 189 K CB -0.317 32.180 32.500 -0.005 0.000 0.718 189 K HN 0.439 nan 8.250 nan 0.000 0.442 190 A N 1.265 124.124 122.820 0.064 0.000 1.902 190 A HA -0.102 4.405 4.320 0.311 0.000 0.217 190 A C 2.410 180.097 177.584 0.172 0.000 1.181 190 A CA 1.960 54.105 52.037 0.180 0.000 0.623 190 A CB -1.166 17.976 19.000 0.237 0.000 0.818 190 A HN 0.428 nan 8.150 nan 0.000 0.443 191 G N -0.421 108.394 108.800 0.026 0.000 2.402 191 G HA2 -0.098 4.048 3.960 0.311 0.000 0.216 191 G HA3 -0.098 4.048 3.960 0.311 0.000 0.216 191 G C 1.452 176.172 174.900 -0.300 0.000 1.162 191 G CA 1.126 46.010 45.100 -0.361 0.000 0.777 191 G HN 0.462 nan 8.290 nan 0.000 0.539 192 L N 1.049 122.176 121.223 -0.160 0.000 2.141 192 L HA 0.058 4.584 4.340 0.311 0.000 0.209 192 L C 2.792 179.618 176.870 -0.073 0.000 1.094 192 L CA 2.214 56.989 54.840 -0.108 0.000 0.763 192 L CB -0.888 41.132 42.059 -0.064 0.000 0.908 192 L HN 0.158 nan 8.230 nan 0.000 0.437 193 T N -0.883 113.648 114.554 -0.038 0.000 2.821 193 T HA -0.190 4.346 4.350 0.311 0.000 0.267 193 T C 1.618 176.306 174.700 -0.019 0.000 1.046 193 T CA 1.678 63.772 62.100 -0.010 0.000 1.139 193 T CB -0.464 68.425 68.868 0.035 0.000 0.871 193 T HN 0.377 nan 8.240 nan 0.000 0.454 194 F N 1.438 121.289 119.950 -0.165 0.000 2.186 194 F HA 0.004 4.718 4.527 0.311 0.000 0.299 194 F C 1.893 177.592 175.800 -0.168 0.000 1.090 194 F CA 0.608 58.499 58.000 -0.181 0.000 1.307 194 F CB -0.305 38.431 39.000 -0.439 0.000 1.019 194 F HN 0.037 nan 8.300 nan 0.000 0.489 195 L N -0.224 120.954 121.223 -0.075 0.000 2.046 195 L HA -0.131 4.396 4.340 0.311 0.000 0.208 195 L C 2.135 178.953 176.870 -0.087 0.000 1.077 195 L CA 1.617 56.416 54.840 -0.068 0.000 0.747 195 L CB -0.879 41.138 42.059 -0.070 0.000 0.896 195 L HN 0.029 nan 8.230 nan 0.000 0.432 196 V N -0.237 119.624 119.914 -0.088 0.000 2.427 196 V HA -0.235 4.071 4.120 0.311 0.000 0.248 196 V C 2.178 178.209 176.094 -0.105 0.000 1.051 196 V CA 1.759 64.013 62.300 -0.077 0.000 1.048 196 V CB -0.822 30.968 31.823 -0.056 0.000 0.666 196 V HN 0.446 nan 8.190 nan 0.000 0.456 197 D N 0.070 120.375 120.400 -0.157 0.000 2.178 197 D HA -0.095 4.731 4.640 0.311 0.000 0.202 197 D C 2.154 178.345 176.300 -0.181 0.000 0.974 197 D CA 0.995 54.887 54.000 -0.180 0.000 0.841 197 D CB -0.094 40.560 40.800 -0.243 0.000 0.953 197 D HN 0.340 nan 8.370 nan 0.000 0.478 198 L N 0.406 121.510 121.223 -0.199 0.000 2.017 198 L HA -0.149 4.377 4.340 0.311 0.000 0.208 198 L C 2.512 179.359 176.870 -0.038 0.000 1.073 198 L CA 0.815 55.624 54.840 -0.050 0.000 0.745 198 L CB -0.271 41.801 42.059 0.021 0.000 0.894 198 L HN 0.026 nan 8.230 nan 0.000 0.432 199 I N -0.340 120.196 120.570 -0.057 0.000 2.179 199 I HA -0.305 4.051 4.170 0.311 0.000 0.242 199 I C 2.544 178.609 176.117 -0.086 0.000 1.088 199 I CA 1.425 62.689 61.300 -0.059 0.000 1.357 199 I CB -0.296 37.671 38.000 -0.054 0.000 1.051 199 I HN 0.205 nan 8.210 nan 0.000 0.409 200 K N 0.908 121.252 120.400 -0.094 0.000 2.057 200 K HA -0.154 4.352 4.320 0.311 0.000 0.207 200 K C 1.391 177.910 176.600 -0.136 0.000 1.049 200 K CA 1.712 57.941 56.287 -0.096 0.000 0.931 200 K CB -0.338 32.113 32.500 -0.082 0.000 0.714 200 K HN 0.399 nan 8.250 nan 0.000 0.440 201 N N 0.840 119.423 118.700 -0.196 0.000 2.501 201 N HA -0.023 4.904 4.740 0.311 0.000 0.195 201 N C -0.645 174.575 175.510 -0.482 0.000 1.213 201 N CA 0.023 52.883 53.050 -0.317 0.000 0.864 201 N CB 0.329 38.610 38.487 -0.345 0.000 0.999 201 N HN 0.018 nan 8.380 nan 0.000 0.454 202 K N -1.134 119.090 120.400 -0.294 0.000 3.281 202 K HA -0.236 4.270 4.320 0.311 0.000 0.295 202 K C -0.264 176.240 176.600 -0.161 0.000 1.233 202 K CA 0.934 57.098 56.287 -0.205 0.000 0.866 202 K CB -2.479 29.926 32.500 -0.158 0.000 1.265 202 K HN 0.653 nan 8.250 nan 0.000 0.482 203 H N -1.095 117.974 119.070 -0.001 0.000 2.544 203 H HA 0.292 5.034 4.556 0.310 0.000 0.269 203 H C 0.956 176.307 175.328 0.039 0.000 0.970 203 H CA 0.528 56.592 56.048 0.026 0.000 1.219 203 H CB 0.335 30.119 29.762 0.036 0.000 1.421 203 H HN 0.112 nan 8.280 nan 0.000 0.555 204 M N -0.205 119.455 119.600 0.100 0.000 2.622 204 M HA 0.212 4.878 4.480 0.311 0.000 0.276 204 M C -1.205 175.092 176.300 -0.005 0.000 1.265 204 M CA -0.854 54.477 55.300 0.052 0.000 0.850 204 M CB 2.747 35.374 32.600 0.046 0.000 1.720 204 M HN -0.016 nan 8.290 nan 0.000 0.465 205 N N 0.279 118.964 118.700 -0.026 0.000 2.342 205 N HA 0.491 5.418 4.740 0.311 0.000 0.293 205 N C 0.102 175.580 175.510 -0.054 0.000 1.026 205 N CA 0.063 53.092 53.050 -0.035 0.000 0.857 205 N CB 2.221 40.694 38.487 -0.024 0.000 1.256 205 N HN 0.828 nan 8.380 nan 0.000 0.484 206 A N 2.836 125.627 122.820 -0.047 0.000 2.076 206 A HA -0.144 4.362 4.320 0.311 0.000 0.220 206 A C 1.108 178.665 177.584 -0.045 0.000 1.160 206 A CA 1.407 53.414 52.037 -0.049 0.000 0.653 206 A CB -0.082 18.897 19.000 -0.035 0.000 0.801 206 A HN 0.728 nan 8.150 nan 0.000 0.455 207 D N -0.421 119.956 120.400 -0.037 0.000 2.323 207 D HA 0.021 4.848 4.640 0.311 0.000 0.209 207 D C 0.357 176.634 176.300 -0.037 0.000 0.973 207 D CA 0.564 54.546 54.000 -0.029 0.000 0.874 207 D CB -0.554 40.234 40.800 -0.019 0.000 0.930 207 D HN 0.240 nan 8.370 nan 0.000 0.521 208 T N 2.662 117.181 114.554 -0.057 0.000 2.866 208 T HA 0.111 4.648 4.350 0.311 0.000 0.293 208 T C 0.199 174.849 174.700 -0.082 0.000 1.005 208 T CA 0.248 62.305 62.100 -0.071 0.000 1.162 208 T CB 0.410 69.217 68.868 -0.101 0.000 0.968 208 T HN 0.233 nan 8.240 nan 0.000 0.530 209 D N 1.452 121.818 120.400 -0.056 0.000 2.689 209 D HA 0.206 5.032 4.640 0.311 0.000 0.255 209 D C 0.982 177.251 176.300 -0.052 0.000 1.113 209 D CA -0.988 52.987 54.000 -0.041 0.000 1.115 209 D CB 0.061 40.864 40.800 0.005 0.000 1.334 209 D HN 0.316 nan 8.370 nan 0.000 0.621 210 Y N 0.716 120.935 120.300 -0.135 0.000 2.030 210 Y HA -0.275 4.457 4.550 0.304 0.000 0.274 210 Y C 2.595 178.472 175.900 -0.038 0.000 1.153 210 Y CA 3.523 61.541 58.100 -0.137 0.000 1.115 210 Y CB -0.511 37.871 38.460 -0.130 0.000 0.969 210 Y HN 0.443 nan 8.280 nan 0.000 0.488 211 S N -0.040 115.755 115.700 0.158 0.000 2.370 211 S HA -0.244 4.412 4.470 0.311 0.000 0.226 211 S C 2.042 176.649 174.600 0.013 0.000 1.033 211 S CA 1.727 59.988 58.200 0.101 0.000 1.011 211 S CB -1.114 62.158 63.200 0.121 0.000 0.852 211 S HN 0.546 nan 8.310 nan 0.000 0.457 212 I N 2.324 122.894 120.570 0.000 0.000 2.226 212 I HA -0.171 4.186 4.170 0.311 0.000 0.245 212 I C 3.029 179.137 176.117 -0.015 0.000 1.100 212 I CA 1.224 62.521 61.300 -0.005 0.000 1.374 212 I CB -0.636 37.359 38.000 -0.008 0.000 1.057 212 I HN 0.407 nan 8.210 nan 0.000 0.413 213 A N 0.239 123.027 122.820 -0.053 0.000 1.898 213 A HA -0.249 4.258 4.320 0.311 0.000 0.216 213 A C 2.316 179.893 177.584 -0.012 0.000 1.181 213 A CA 1.775 53.793 52.037 -0.032 0.000 0.620 213 A CB -0.623 18.337 19.000 -0.067 0.000 0.819 213 A HN 0.502 nan 8.150 nan 0.000 0.442 214 E N 0.080 120.220 120.200 -0.100 0.000 2.077 214 E HA -0.151 4.386 4.350 0.311 0.000 0.193 214 E C 2.111 178.745 176.600 0.057 0.000 0.989 214 E CA 1.176 57.549 56.400 -0.046 0.000 0.800 214 E CB -0.286 29.345 29.700 -0.115 0.000 0.746 214 E HN 0.512 nan 8.360 nan 0.000 0.452 215 A N 1.454 124.295 122.820 0.035 0.000 1.858 215 A HA -0.127 4.379 4.320 0.311 0.000 0.216 215 A C 2.498 180.109 177.584 0.044 0.000 1.190 215 A CA 2.107 54.168 52.037 0.040 0.000 0.617 215 A CB -1.096 17.922 19.000 0.029 0.000 0.827 215 A HN 0.446 nan 8.150 nan 0.000 0.443 216 A N -1.402 121.449 122.820 0.051 0.000 1.917 216 A HA -0.141 4.366 4.320 0.311 0.000 0.219 216 A C 2.093 179.715 177.584 0.063 0.000 1.182 216 A CA 1.881 53.950 52.037 0.052 0.000 0.633 216 A CB -0.741 18.298 19.000 0.065 0.000 0.819 216 A HN 0.719 nan 8.150 nan 0.000 0.448 217 F N 1.071 121.015 119.950 -0.010 0.000 2.163 217 F HA -0.093 4.625 4.527 0.319 0.000 0.297 217 F C 1.910 177.698 175.800 -0.021 0.000 1.094 217 F CA 1.897 59.890 58.000 -0.011 0.000 1.290 217 F CB -0.424 38.562 39.000 -0.022 0.000 1.017 217 F HN 0.312 nan 8.300 nan 0.000 0.483 218 N N -0.172 118.532 118.700 0.008 0.000 2.512 218 N HA -0.100 4.827 4.740 0.311 0.000 0.183 218 N C 1.074 176.519 175.510 -0.108 0.000 1.073 218 N CA 0.446 53.458 53.050 -0.064 0.000 0.911 218 N CB -0.054 38.457 38.487 0.039 0.000 0.964 218 N HN 0.331 nan 8.380 nan 0.000 0.447 219 K N 0.036 120.379 120.400 -0.094 0.000 2.374 219 K HA 0.116 4.623 4.320 0.311 0.000 0.196 219 K C 0.859 177.393 176.600 -0.110 0.000 1.023 219 K CA 0.118 56.360 56.287 -0.075 0.000 1.103 219 K CB 0.762 33.242 32.500 -0.034 0.000 0.848 219 K HN 0.143 nan 8.250 nan 0.000 0.528 220 G N 2.291 110.971 108.800 -0.199 0.000 2.153 220 G HA2 -0.316 3.830 3.960 0.311 0.000 0.252 220 G HA3 -0.316 3.830 3.960 0.311 0.000 0.252 220 G C 0.546 175.378 174.900 -0.113 0.000 0.994 220 G CA 0.760 45.738 45.100 -0.204 0.000 0.698 220 G HN 0.484 nan 8.290 nan 0.000 0.521 221 E N -0.879 119.278 120.200 -0.072 0.000 2.112 221 E HA 0.071 4.608 4.350 0.311 0.000 0.190 221 E C 1.238 177.843 176.600 0.008 0.000 0.979 221 E CA 1.104 57.492 56.400 -0.021 0.000 0.814 221 E CB 0.198 29.897 29.700 -0.000 0.000 0.762 221 E HN 0.367 nan 8.360 nan 0.000 0.460 222 T N -1.012 113.560 114.554 0.030 0.000 2.856 222 T HA 0.458 4.995 4.350 0.311 0.000 0.283 222 T C 0.470 175.254 174.700 0.140 0.000 1.008 222 T CA -0.203 61.957 62.100 0.101 0.000 0.997 222 T CB 1.663 70.625 68.868 0.156 0.000 0.992 222 T HN 0.048 nan 8.240 nan 0.000 0.454 223 A N 4.734 127.646 122.820 0.154 0.000 2.119 223 A HA 0.359 4.865 4.320 0.311 0.000 0.217 223 A C 0.799 178.615 177.584 0.386 0.000 1.153 223 A CA 0.847 53.002 52.037 0.198 0.000 0.692 223 A CB -0.280 18.796 19.000 0.127 0.000 0.799 223 A HN 0.773 nan 8.150 nan 0.000 0.458 224 M N -2.732 117.088 119.600 0.367 0.000 2.622 224 M HA 0.488 5.155 4.480 0.311 0.000 0.276 224 M C -0.659 175.696 176.300 0.091 0.000 1.265 224 M CA -0.319 55.127 55.300 0.244 0.000 0.850 224 M CB 2.376 35.033 32.600 0.095 0.000 1.720 224 M HN 0.018 nan 8.290 nan 0.000 0.465 225 T N 0.611 115.047 114.554 -0.198 0.000 2.762 225 T HA 0.775 5.311 4.350 0.311 0.000 0.301 225 T C -2.088 172.514 174.700 -0.163 0.000 1.299 225 T CA -0.540 61.463 62.100 -0.161 0.000 1.005 225 T CB 1.601 70.261 68.868 -0.347 0.000 1.377 225 T HN 0.595 nan 8.240 nan 0.000 0.504 226 I N 3.410 123.961 120.570 -0.031 0.000 2.439 226 I HA 0.535 4.891 4.170 0.311 0.000 0.285 226 I C -0.358 175.862 176.117 0.171 0.000 1.021 226 I CA -0.706 60.583 61.300 -0.019 0.000 1.091 226 I CB 1.620 39.518 38.000 -0.169 0.000 1.242 226 I HN 0.471 nan 8.210 nan 0.000 0.439 227 N N 2.947 121.696 118.700 0.082 0.000 3.106 227 N HA 0.543 5.469 4.740 0.311 0.000 0.253 227 N C -0.792 174.582 175.510 -0.225 0.000 1.506 227 N CA -0.344 52.779 53.050 0.122 0.000 0.876 227 N CB 2.480 40.998 38.487 0.051 0.000 1.452 227 N HN 0.620 nan 8.380 nan 0.000 0.542 228 G N -0.029 108.232 108.800 -0.900 0.000 2.613 228 G HA2 0.451 4.597 3.960 0.311 0.000 0.303 228 G HA3 0.451 4.597 3.960 0.311 0.000 0.303 228 G C -1.935 172.052 174.900 -1.521 0.000 1.312 228 G CA -1.008 43.111 45.100 -1.635 0.000 1.036 228 G HN 0.337 nan 8.290 nan 0.000 0.513 229 P HA -0.063 nan 4.420 nan 0.000 0.220 229 P C 1.234 177.864 177.300 -1.117 0.000 1.148 229 P CA 1.151 63.087 63.100 -1.941 0.000 0.803 229 P CB 0.019 30.886 31.700 -1.389 0.000 0.782 230 W N -0.538 120.524 121.300 -0.397 0.000 2.611 230 W HA 0.175 4.958 4.660 0.206 0.000 0.251 230 W C 1.524 178.011 176.519 -0.054 0.000 1.265 230 W CA 0.785 58.022 57.345 -0.179 0.000 1.295 230 W CB -1.627 27.774 29.460 -0.098 0.000 1.129 230 W HN -0.122 nan 8.180 nan 0.000 0.630 231 A N -0.772 121.882 122.820 -0.277 0.000 2.197 231 A HA 0.163 4.669 4.320 0.311 0.000 0.210 231 A C 1.463 179.113 177.584 0.109 0.000 1.180 231 A CA 0.230 52.288 52.037 0.035 0.000 0.846 231 A CB -1.024 17.983 19.000 0.012 0.000 0.884 231 A HN 0.292 nan 8.150 nan 0.000 0.487 232 W N 0.615 121.841 121.300 -0.124 0.000 2.321 232 W HA -0.184 4.678 4.660 0.336 0.000 0.306 232 W C 2.721 179.223 176.519 -0.029 0.000 1.217 232 W CA 0.863 58.144 57.345 -0.107 0.000 1.257 232 W CB -1.499 27.957 29.460 -0.006 0.000 1.145 232 W HN 0.397 nan 8.180 nan 0.000 0.509 233 S N 0.412 116.255 115.700 0.239 0.000 2.372 233 S HA -0.285 4.371 4.470 0.311 0.000 0.227 233 S C 1.760 176.436 174.600 0.128 0.000 1.044 233 S CA 2.192 60.493 58.200 0.168 0.000 1.050 233 S CB -0.459 62.820 63.200 0.131 0.000 0.901 233 S HN 0.310 nan 8.310 nan 0.000 0.447 234 N N 0.556 119.325 118.700 0.116 0.000 2.188 234 N HA 0.114 5.040 4.740 0.311 0.000 0.184 234 N C 1.643 177.189 175.510 0.061 0.000 1.018 234 N CA 1.478 54.582 53.050 0.091 0.000 0.858 234 N CB -0.246 38.305 38.487 0.107 0.000 0.989 234 N HN 0.480 nan 8.380 nan 0.000 0.426 235 I N 0.451 121.028 120.570 0.012 0.000 2.315 235 I HA -0.210 4.146 4.170 0.311 0.000 0.248 235 I C 1.200 177.340 176.117 0.040 0.000 1.117 235 I CA 0.898 62.155 61.300 -0.070 0.000 1.404 235 I CB -0.306 37.415 38.000 -0.465 0.000 1.071 235 I HN 0.106 nan 8.210 nan 0.000 0.419 236 D N 0.823 121.294 120.400 0.119 0.000 2.123 236 D HA -0.152 4.675 4.640 0.311 0.000 0.196 236 D C 2.222 178.587 176.300 0.108 0.000 0.992 236 D CA 1.688 55.796 54.000 0.179 0.000 0.833 236 D CB -0.443 40.459 40.800 0.169 0.000 0.954 236 D HN 0.278 nan 8.370 nan 0.000 0.455 237 T N 0.207 114.810 114.554 0.082 0.000 2.821 237 T HA -0.120 4.416 4.350 0.311 0.000 0.267 237 T C 2.071 176.798 174.700 0.044 0.000 1.046 237 T CA 1.480 63.615 62.100 0.059 0.000 1.139 237 T CB -0.260 68.641 68.868 0.055 0.000 0.871 237 T HN 0.237 nan 8.240 nan 0.000 0.454 238 S N 1.149 116.874 115.700 0.041 0.000 2.469 238 S HA -0.111 4.546 4.470 0.311 0.000 0.238 238 S C 1.084 175.692 174.600 0.013 0.000 0.998 238 S CA 0.790 59.001 58.200 0.018 0.000 0.957 238 S CB -0.317 62.884 63.200 0.002 0.000 0.764 238 S HN 0.334 nan 8.310 nan 0.000 0.514 239 K N -0.659 119.764 120.400 0.039 0.000 3.500 239 K HA -0.104 4.403 4.320 0.311 0.000 0.313 239 K C -0.213 176.403 176.600 0.025 0.000 1.338 239 K CA 0.800 57.107 56.287 0.033 0.000 0.963 239 K CB -2.799 29.707 32.500 0.011 0.000 1.267 239 K HN 0.484 nan 8.250 nan 0.000 0.448 240 V N 2.090 122.021 119.914 0.029 0.000 2.655 240 V HA 0.017 4.323 4.120 0.311 0.000 0.300 240 V C 1.125 177.271 176.094 0.086 0.000 1.044 240 V CA -0.275 62.023 62.300 -0.003 0.000 1.095 240 V CB 1.069 32.822 31.823 -0.116 0.000 0.952 240 V HN 0.221 nan 8.190 nan 0.000 0.485 241 N N 4.464 123.169 118.700 0.009 0.000 2.739 241 N HA 0.139 5.065 4.740 0.311 0.000 0.266 241 N C -0.624 174.860 175.510 -0.042 0.000 1.168 241 N CA -0.322 52.706 53.050 -0.037 0.000 1.055 241 N CB -0.312 38.142 38.487 -0.056 0.000 1.393 241 N HN 0.619 nan 8.380 nan 0.000 0.514 242 Y N 0.013 120.229 120.300 -0.139 0.000 2.458 242 Y HA 0.870 5.605 4.550 0.309 0.000 0.322 242 Y C 0.511 176.169 175.900 -0.403 0.000 1.259 242 Y CA -1.270 56.706 58.100 -0.205 0.000 1.302 242 Y CB 0.861 39.311 38.460 -0.016 0.000 1.314 242 Y HN 0.182 nan 8.280 nan 0.000 0.509 243 G N 0.199 108.646 108.800 -0.589 0.000 2.612 243 G HA2 0.571 4.717 3.960 0.311 0.000 0.298 243 G HA3 0.571 4.717 3.960 0.311 0.000 0.298 243 G C -2.213 172.451 174.900 -0.393 0.000 1.336 243 G CA -1.070 43.599 45.100 -0.718 0.000 0.953 243 G HN 0.684 nan 8.290 nan 0.000 0.482 244 V N 0.603 120.390 119.914 -0.212 0.000 2.444 244 V HA 0.764 5.071 4.120 0.311 0.000 0.294 244 V C 0.197 176.296 176.094 0.009 0.000 1.022 244 V CA -0.434 61.814 62.300 -0.087 0.000 0.850 244 V CB 1.232 32.933 31.823 -0.203 0.000 0.992 244 V HN 0.923 nan 8.190 nan 0.000 0.426 245 T N 2.660 117.262 114.554 0.079 0.000 2.716 245 T HA 0.523 5.060 4.350 0.311 0.000 0.286 245 T C -0.759 173.942 174.700 0.001 0.000 1.052 245 T CA -0.333 61.801 62.100 0.056 0.000 1.024 245 T CB 2.008 70.937 68.868 0.102 0.000 1.349 245 T HN 0.535 nan 8.240 nan 0.000 0.525 246 V N 3.065 122.963 119.914 -0.027 0.000 2.763 246 V HA 0.332 4.639 4.120 0.311 0.000 0.306 246 V C 0.203 176.250 176.094 -0.078 0.000 1.059 246 V CA 0.042 62.313 62.300 -0.048 0.000 1.138 246 V CB -0.145 31.645 31.823 -0.055 0.000 0.940 246 V HN 0.704 nan 8.190 nan 0.000 0.489 247 L N 7.905 129.084 121.223 -0.074 0.000 2.467 247 L HA 0.284 4.810 4.340 0.311 0.000 0.270 247 L C -1.938 174.846 176.870 -0.143 0.000 1.205 247 L CA -1.351 53.422 54.840 -0.111 0.000 0.828 247 L CB 0.171 42.206 42.059 -0.040 0.000 1.101 247 L HN 0.559 nan 8.230 nan 0.000 0.479 248 P HA 0.083 nan 4.420 nan 0.000 0.272 248 P C -0.635 176.637 177.300 -0.047 0.000 1.230 248 P CA -0.417 62.489 63.100 -0.324 0.000 0.788 248 P CB 0.541 31.759 31.700 -0.802 0.000 0.949 249 T N -1.227 113.340 114.554 0.022 0.000 2.874 249 T HA 0.594 5.130 4.350 0.311 0.000 0.281 249 T C -0.853 174.029 174.700 0.305 0.000 0.994 249 T CA -0.407 61.771 62.100 0.129 0.000 1.015 249 T CB 0.368 69.250 68.868 0.024 0.000 1.028 249 T HN 0.208 nan 8.240 nan 0.000 0.523 250 F N 1.165 121.137 119.950 0.037 0.000 2.557 250 F HA 0.490 5.203 4.527 0.310 0.000 0.316 250 F C 0.398 176.136 175.800 -0.102 0.000 1.141 250 F CA -1.459 56.492 58.000 -0.082 0.000 0.922 250 F CB 1.300 40.156 39.000 -0.241 0.000 1.194 250 F HN 0.895 nan 8.300 nan 0.000 0.443 251 K N 4.462 124.428 120.400 -0.724 0.000 3.035 251 K HA -0.210 4.296 4.320 0.311 0.000 0.262 251 K C 0.955 177.386 176.600 -0.283 0.000 1.024 251 K CA 0.936 56.873 56.287 -0.582 0.000 0.748 251 K CB -1.586 30.445 32.500 -0.782 0.000 1.247 251 K HN 1.474 nan 8.250 nan 0.000 0.482 252 G N -0.565 108.131 108.800 -0.173 0.000 2.189 252 G HA2 -0.322 3.825 3.960 0.311 0.000 0.267 252 G HA3 -0.322 3.825 3.960 0.311 0.000 0.267 252 G C -0.094 174.760 174.900 -0.076 0.000 0.975 252 G CA 0.737 45.776 45.100 -0.101 0.000 0.644 252 G HN 0.313 nan 8.290 nan 0.000 0.537 253 Q N 0.378 120.130 119.800 -0.080 0.000 2.245 253 Q HA 0.505 5.031 4.340 0.311 0.000 0.256 253 Q C -2.489 173.510 176.000 -0.002 0.000 0.942 253 Q CA -2.227 53.549 55.803 -0.045 0.000 0.896 253 Q CB 1.468 30.173 28.738 -0.056 0.000 1.272 253 Q HN 0.178 nan 8.270 nan 0.000 0.442 254 P HA 0.060 nan 4.420 nan 0.000 0.269 254 P C -0.414 176.894 177.300 0.014 0.000 1.209 254 P CA 0.160 63.260 63.100 0.001 0.000 0.776 254 P CB 0.644 32.328 31.700 -0.026 0.000 0.876 255 S N 1.874 117.601 115.700 0.046 0.000 2.572 255 S HA 0.137 4.794 4.470 0.311 0.000 0.279 255 S C 0.207 174.786 174.600 -0.034 0.000 1.341 255 S CA -0.073 58.149 58.200 0.037 0.000 1.043 255 S CB -0.020 63.261 63.200 0.134 0.000 0.887 255 S HN 0.268 nan 8.310 nan 0.000 0.516 256 K N 3.135 123.475 120.400 -0.100 0.000 2.562 256 K HA 0.294 4.800 4.320 0.311 0.000 0.206 256 K C -2.610 173.921 176.600 -0.116 0.000 1.033 256 K CA -1.606 54.621 56.287 -0.099 0.000 1.029 256 K CB 1.223 33.660 32.500 -0.105 0.000 1.393 256 K HN 0.399 nan 8.250 nan 0.000 0.539 257 P HA 0.110 nan 4.420 nan 0.000 0.277 257 P C -0.511 176.791 177.300 0.003 0.000 1.240 257 P CA -0.436 62.620 63.100 -0.073 0.000 0.798 257 P CB 0.638 32.308 31.700 -0.051 0.000 0.979 258 F N 0.441 120.455 119.950 0.106 0.000 2.506 258 F HA 0.125 4.805 4.527 0.256 0.000 0.351 258 F C 0.827 176.747 175.800 0.199 0.000 1.136 258 F CA 0.244 58.347 58.000 0.172 0.000 1.298 258 F CB 0.296 39.430 39.000 0.223 0.000 1.145 258 F HN -0.016 nan 8.300 nan 0.000 0.593 259 V N 1.972 122.163 119.914 0.462 0.000 2.448 259 V HA 0.644 4.950 4.120 0.311 0.000 0.295 259 V C 0.239 176.555 176.094 0.371 0.000 1.025 259 V CA -0.902 61.610 62.300 0.354 0.000 0.859 259 V CB 1.394 33.400 31.823 0.306 0.000 0.988 259 V HN 0.889 nan 8.190 nan 0.000 0.431 260 G N 3.182 112.162 108.800 0.300 0.000 2.368 260 G HA2 0.581 4.727 3.960 0.311 0.000 0.320 260 G HA3 0.581 4.727 3.960 0.311 0.000 0.320 260 G C -0.958 174.062 174.900 0.200 0.000 1.158 260 G CA -0.405 44.844 45.100 0.250 0.000 0.912 260 G HN 0.552 nan 8.290 nan 0.000 0.456 261 V N 4.219 124.320 119.914 0.312 0.000 2.313 261 V HA 0.217 4.524 4.120 0.311 0.000 0.278 261 V C 0.132 176.242 176.094 0.028 0.000 1.017 261 V CA -0.854 61.499 62.300 0.089 0.000 0.823 261 V CB 1.140 32.909 31.823 -0.091 0.000 1.010 261 V HN 0.727 nan 8.190 nan 0.000 0.443 262 L N 5.755 126.971 121.223 -0.012 0.000 2.513 262 L HA 0.379 4.905 4.340 0.311 0.000 0.272 262 L C 0.334 177.215 176.870 0.018 0.000 1.187 262 L CA 1.374 56.201 54.840 -0.021 0.000 0.895 262 L CB 0.535 42.611 42.059 0.028 0.000 1.147 262 L HN 0.741 nan 8.230 nan 0.000 0.483 263 S N 3.219 118.907 115.700 -0.019 0.000 2.632 263 S HA 0.902 5.559 4.470 0.311 0.000 0.289 263 S C -0.873 173.784 174.600 0.095 0.000 1.115 263 S CA -0.382 57.839 58.200 0.036 0.000 0.889 263 S CB 1.829 65.029 63.200 -0.000 0.000 1.116 263 S HN 0.910 nan 8.310 nan 0.000 0.486 264 A N 0.995 123.834 122.820 0.032 0.000 2.304 264 A HA 0.805 5.311 4.320 0.311 0.000 0.314 264 A C 0.153 177.777 177.584 0.068 0.000 1.187 264 A CA -0.561 51.306 52.037 -0.283 0.000 0.810 264 A CB 0.549 19.110 19.000 -0.731 0.000 1.183 264 A HN 0.923 nan 8.150 nan 0.000 0.487 265 G N 0.942 109.721 108.800 -0.035 0.000 2.454 265 G HA2 0.605 4.752 3.960 0.311 0.000 0.329 265 G HA3 0.605 4.752 3.960 0.311 0.000 0.329 265 G C -0.753 174.052 174.900 -0.159 0.000 1.177 265 G CA -0.649 44.353 45.100 -0.164 0.000 0.951 265 G HN 0.670 nan 8.290 nan 0.000 0.485 266 I N 1.649 122.170 120.570 -0.082 0.000 2.339 266 I HA 0.148 4.504 4.170 0.311 0.000 0.290 266 I C 0.050 176.142 176.117 -0.042 0.000 0.994 266 I CA -0.939 60.333 61.300 -0.046 0.000 1.191 266 I CB 1.573 39.582 38.000 0.015 0.000 1.343 266 I HN 0.341 nan 8.210 nan 0.000 0.458 267 N N 4.487 123.173 118.700 -0.023 0.000 2.411 267 N HA -0.013 4.914 4.740 0.311 0.000 0.261 267 N C 0.905 176.394 175.510 -0.035 0.000 1.248 267 N CA 0.333 53.386 53.050 0.005 0.000 0.885 267 N CB 1.462 39.921 38.487 -0.046 0.000 1.062 267 N HN 0.811 nan 8.380 nan 0.000 0.471 268 A N 3.951 126.749 122.820 -0.037 0.000 2.019 268 A HA -0.067 4.439 4.320 0.311 0.000 0.219 268 A C 1.863 179.414 177.584 -0.055 0.000 1.164 268 A CA 1.747 53.760 52.037 -0.039 0.000 0.644 268 A CB -0.356 18.622 19.000 -0.036 0.000 0.805 268 A HN 0.754 nan 8.150 nan 0.000 0.449 269 A N -0.793 121.977 122.820 -0.083 0.000 2.218 269 A HA 0.530 5.037 4.320 0.311 0.000 0.209 269 A C 1.423 178.959 177.584 -0.080 0.000 1.168 269 A CA 0.839 52.822 52.037 -0.089 0.000 0.804 269 A CB -0.979 17.946 19.000 -0.124 0.000 0.834 269 A HN 0.795 nan 8.150 nan 0.000 0.482 270 S N 1.570 117.225 115.700 -0.075 0.000 2.516 270 S HA 0.403 5.060 4.470 0.311 0.000 0.282 270 S C -0.853 173.719 174.600 -0.047 0.000 1.286 270 S CA -0.986 57.173 58.200 -0.068 0.000 1.066 270 S CB 0.004 63.164 63.200 -0.067 0.000 0.884 270 S HN 0.240 nan 8.310 nan 0.000 0.491 271 P HA 0.084 nan 4.420 nan 0.000 0.253 271 P C -0.489 176.798 177.300 -0.020 0.000 1.260 271 P CA 0.156 63.238 63.100 -0.029 0.000 0.800 271 P CB 0.125 31.806 31.700 -0.030 0.000 1.162 272 N N 0.447 119.132 118.700 -0.025 0.000 2.467 272 N HA 0.118 5.044 4.740 0.311 0.000 0.278 272 N C 0.989 176.493 175.510 -0.009 0.000 1.306 272 N CA -0.238 52.803 53.050 -0.015 0.000 0.905 272 N CB 0.542 39.012 38.487 -0.028 0.000 1.236 272 N HN 0.200 nan 8.380 nan 0.000 0.509 273 K N 0.633 121.031 120.400 -0.003 0.000 2.097 273 K HA -0.072 4.435 4.320 0.311 0.000 0.206 273 K C 1.254 177.870 176.600 0.027 0.000 1.049 273 K CA 0.881 57.174 56.287 0.010 0.000 0.933 273 K CB 0.327 32.834 32.500 0.012 0.000 0.717 273 K HN 0.146 nan 8.250 nan 0.000 0.442 274 E N 1.035 121.254 120.200 0.032 0.000 2.107 274 E HA -0.086 4.450 4.350 0.311 0.000 0.191 274 E C 2.132 178.774 176.600 0.070 0.000 0.982 274 E CA 0.719 57.148 56.400 0.048 0.000 0.809 274 E CB -0.053 29.674 29.700 0.046 0.000 0.756 274 E HN 0.300 nan 8.360 nan 0.000 0.459 275 L N 0.388 121.653 121.223 0.070 0.000 2.056 275 L HA -0.152 4.374 4.340 0.311 0.000 0.207 275 L C 2.537 179.432 176.870 0.041 0.000 1.078 275 L CA 1.076 55.984 54.840 0.112 0.000 0.749 275 L CB -0.471 41.647 42.059 0.098 0.000 0.901 275 L HN 0.061 nan 8.230 nan 0.000 0.433 276 A N 0.237 123.052 122.820 -0.008 0.000 1.877 276 A HA -0.266 4.240 4.320 0.311 0.000 0.216 276 A C 2.391 179.969 177.584 -0.009 0.000 1.186 276 A CA 2.060 54.076 52.037 -0.036 0.000 0.620 276 A CB -0.467 18.513 19.000 -0.033 0.000 0.822 276 A HN 0.361 nan 8.150 nan 0.000 0.443 277 K N -0.268 120.136 120.400 0.007 0.000 2.026 277 K HA -0.247 4.259 4.320 0.311 0.000 0.208 277 K C 2.025 178.602 176.600 -0.039 0.000 1.048 277 K CA 1.925 58.197 56.287 -0.024 0.000 0.929 277 K CB -0.207 32.324 32.500 0.051 0.000 0.713 277 K HN 0.376 nan 8.250 nan 0.000 0.439 278 E N 0.305 120.545 120.200 0.066 0.000 2.085 278 E HA -0.221 4.316 4.350 0.311 0.000 0.194 278 E C 1.759 178.477 176.600 0.197 0.000 0.994 278 E CA 1.633 58.134 56.400 0.168 0.000 0.801 278 E CB -0.448 29.416 29.700 0.275 0.000 0.743 278 E HN 0.433 nan 8.360 nan 0.000 0.453 279 F N 0.371 120.238 119.950 -0.138 0.000 2.075 279 F HA -0.095 4.617 4.527 0.308 0.000 0.297 279 F C 1.856 177.578 175.800 -0.129 0.000 1.113 279 F CA 1.560 59.322 58.000 -0.397 0.000 1.218 279 F CB -0.239 38.254 39.000 -0.844 0.000 0.984 279 F HN 0.041 nan 8.300 nan 0.000 0.472 280 L N 0.042 121.186 121.223 -0.131 0.000 2.027 280 L HA -0.184 4.343 4.340 0.311 0.000 0.206 280 L C 2.459 179.143 176.870 -0.310 0.000 1.074 280 L CA 1.747 56.419 54.840 -0.279 0.000 0.745 280 L CB -0.764 41.016 42.059 -0.465 0.000 0.898 280 L HN 0.192 nan 8.230 nan 0.000 0.433 281 E N -0.115 119.883 120.200 -0.337 0.000 2.072 281 E HA -0.110 4.427 4.350 0.311 0.000 0.190 281 E C 1.311 177.963 176.600 0.085 0.000 0.982 281 E CA 0.853 57.115 56.400 -0.231 0.000 0.803 281 E CB 0.102 29.507 29.700 -0.492 0.000 0.755 281 E HN 0.496 nan 8.360 nan 0.000 0.453 282 N N -1.015 117.738 118.700 0.089 0.000 2.205 282 N HA 0.040 4.966 4.740 0.311 0.000 0.201 282 N C 0.328 175.786 175.510 -0.087 0.000 1.128 282 N CA 0.390 53.491 53.050 0.084 0.000 0.867 282 N CB 0.651 39.217 38.487 0.132 0.000 0.996 282 N HN 0.184 nan 8.380 nan 0.000 0.503 283 Y N -0.318 119.880 120.300 -0.171 0.000 2.921 283 Y HA 0.191 4.926 4.550 0.309 0.000 0.246 283 Y C 1.787 177.498 175.900 -0.315 0.000 1.030 283 Y CA -0.340 57.620 58.100 -0.233 0.000 1.338 283 Y CB -0.357 37.924 38.460 -0.297 0.000 1.493 283 Y HN -0.149 nan 8.280 nan 0.000 0.452 284 L N 0.433 121.447 121.223 -0.348 0.000 2.023 284 L HA 0.046 4.572 4.340 0.311 0.000 0.205 284 L C 0.837 177.671 176.870 -0.061 0.000 1.073 284 L CA 1.847 56.553 54.840 -0.223 0.000 0.745 284 L CB -0.655 41.282 42.059 -0.203 0.000 0.900 284 L HN 0.138 nan 8.230 nan 0.000 0.435 285 L N 1.511 122.734 121.223 -0.000 0.000 2.533 285 L HA 0.168 4.694 4.340 0.311 0.000 0.239 285 L C -0.153 176.748 176.870 0.051 0.000 1.376 285 L CA -0.064 54.828 54.840 0.087 0.000 1.240 285 L CB -1.398 40.816 42.059 0.257 0.000 1.487 285 L HN 0.445 nan 8.230 nan 0.000 0.419 286 T N -6.212 108.323 114.554 -0.032 0.000 2.865 286 T HA 0.278 4.815 4.350 0.311 0.000 0.294 286 T C 0.565 175.177 174.700 -0.146 0.000 1.119 286 T CA -0.882 61.177 62.100 -0.068 0.000 1.007 286 T CB 1.987 70.800 68.868 -0.092 0.000 1.225 286 T HN -0.029 nan 8.240 nan 0.000 0.515 287 D N 0.484 120.791 120.400 -0.156 0.000 2.178 287 D HA -0.058 4.768 4.640 0.311 0.000 0.201 287 D C 1.645 177.726 176.300 -0.366 0.000 0.980 287 D CA 1.281 55.103 54.000 -0.296 0.000 0.842 287 D CB 0.025 40.752 40.800 -0.121 0.000 0.948 287 D HN 0.662 nan 8.370 nan 0.000 0.472 288 E N 0.220 120.297 120.200 -0.204 0.000 2.107 288 E HA -0.018 4.518 4.350 0.311 0.000 0.191 288 E C 2.151 178.661 176.600 -0.150 0.000 0.982 288 E CA 1.029 57.335 56.400 -0.156 0.000 0.809 288 E CB -0.586 29.055 29.700 -0.098 0.000 0.756 288 E HN 0.305 nan 8.360 nan 0.000 0.459 289 G N 0.523 109.234 108.800 -0.148 0.000 2.394 289 G HA2 -0.168 3.978 3.960 0.311 0.000 0.214 289 G HA3 -0.168 3.978 3.960 0.311 0.000 0.214 289 G C 1.490 176.320 174.900 -0.117 0.000 1.176 289 G CA 0.393 45.432 45.100 -0.102 0.000 0.786 289 G HN 0.158 nan 8.290 nan 0.000 0.533 290 L N 0.361 121.468 121.223 -0.193 0.000 2.141 290 L HA -0.002 4.525 4.340 0.311 0.000 0.209 290 L C 2.690 179.451 176.870 -0.182 0.000 1.094 290 L CA 1.260 56.008 54.840 -0.153 0.000 0.763 290 L CB -0.291 41.693 42.059 -0.125 0.000 0.908 290 L HN 0.255 nan 8.230 nan 0.000 0.437 291 E N 1.061 121.022 120.200 -0.397 0.000 2.077 291 E HA -0.202 4.334 4.350 0.311 0.000 0.193 291 E C 2.174 178.750 176.600 -0.039 0.000 0.989 291 E CA 1.599 57.886 56.400 -0.188 0.000 0.800 291 E CB -0.101 29.466 29.700 -0.221 0.000 0.746 291 E HN 0.339 nan 8.360 nan 0.000 0.452 292 A N 0.095 122.880 122.820 -0.058 0.000 1.902 292 A HA -0.140 4.367 4.320 0.311 0.000 0.217 292 A C 2.490 180.068 177.584 -0.010 0.000 1.181 292 A CA 1.763 53.789 52.037 -0.019 0.000 0.623 292 A CB -0.743 18.252 19.000 -0.008 0.000 0.818 292 A HN 0.207 nan 8.150 nan 0.000 0.443 293 V N 0.446 120.353 119.914 -0.011 0.000 2.283 293 V HA -0.239 4.067 4.120 0.311 0.000 0.243 293 V C 2.381 178.478 176.094 0.004 0.000 1.039 293 V CA 2.223 64.514 62.300 -0.014 0.000 1.016 293 V CB -1.179 30.636 31.823 -0.013 0.000 0.650 293 V HN 0.728 nan 8.190 nan 0.000 0.449 294 N N 0.509 119.241 118.700 0.054 0.000 2.061 294 N HA -0.235 4.692 4.740 0.311 0.000 0.193 294 N C 1.776 177.319 175.510 0.055 0.000 1.030 294 N CA 1.719 54.822 53.050 0.089 0.000 0.856 294 N CB -0.228 38.382 38.487 0.205 0.000 1.023 294 N HN 0.426 nan 8.380 nan 0.000 0.424 295 K N -0.343 120.085 120.400 0.046 0.000 2.160 295 K HA -0.181 4.325 4.320 0.311 0.000 0.206 295 K C 1.357 177.954 176.600 -0.005 0.000 1.047 295 K CA 1.387 57.691 56.287 0.027 0.000 0.930 295 K CB -0.165 32.347 32.500 0.020 0.000 0.720 295 K HN 0.348 nan 8.250 nan 0.000 0.450 296 D N 0.632 121.013 120.400 -0.031 0.000 2.085 296 D HA -0.032 4.795 4.640 0.311 0.000 0.199 296 D C -0.142 176.112 176.300 -0.077 0.000 0.981 296 D CA 1.277 55.229 54.000 -0.080 0.000 0.834 296 D CB 0.416 41.138 40.800 -0.130 0.000 0.992 296 D HN -0.031 nan 8.370 nan 0.000 0.457 297 K N 0.548 120.911 120.400 -0.061 0.000 2.535 297 K HA 0.322 4.829 4.320 0.311 0.000 0.250 297 K C -2.581 174.014 176.600 -0.009 0.000 0.948 297 K CA -1.794 54.467 56.287 -0.043 0.000 0.796 297 K CB 2.860 35.317 32.500 -0.072 0.000 1.216 297 K HN 0.009 nan 8.250 nan 0.000 0.432 298 P HA -0.046 nan 4.420 nan 0.000 0.262 298 P C 0.205 177.516 177.300 0.018 0.000 1.182 298 P CA 0.220 63.340 63.100 0.033 0.000 0.761 298 P CB 0.742 32.472 31.700 0.050 0.000 0.795 299 L N 2.048 123.297 121.223 0.043 0.000 2.492 299 L HA 0.094 4.620 4.340 0.311 0.000 0.223 299 L C 1.756 178.637 176.870 0.019 0.000 1.132 299 L CA 1.121 55.984 54.840 0.039 0.000 0.850 299 L CB -0.696 41.415 42.059 0.088 0.000 0.966 299 L HN 0.751 nan 8.230 nan 0.000 0.454 300 G N 0.207 109.016 108.800 0.015 0.000 2.509 300 G HA2 -0.285 3.862 3.960 0.311 0.000 0.256 300 G HA3 -0.285 3.862 3.960 0.311 0.000 0.256 300 G C 0.019 174.933 174.900 0.024 0.000 1.152 300 G CA -0.201 44.900 45.100 0.002 0.000 0.951 300 G HN 0.478 nan 8.290 nan 0.000 0.559 301 A N -0.052 122.783 122.820 0.026 0.000 2.327 301 A HA 0.808 5.315 4.320 0.311 0.000 0.283 301 A C 0.614 178.223 177.584 0.042 0.000 1.127 301 A CA 0.588 52.641 52.037 0.025 0.000 0.810 301 A CB 0.874 19.891 19.000 0.028 0.000 1.066 301 A HN 2.296 nan 8.150 nan 0.000 0.492 302 V N -1.067 118.884 119.914 0.062 0.000 2.919 302 V HA 0.793 5.100 4.120 0.311 0.000 0.316 302 V C 0.903 177.093 176.094 0.160 0.000 1.077 302 V CA -0.080 62.288 62.300 0.114 0.000 0.977 302 V CB 1.156 33.088 31.823 0.182 0.000 1.039 302 V HN 1.296 nan 8.190 nan 0.000 0.441 303 A N 1.996 124.885 122.820 0.115 0.000 2.016 303 A HA 0.221 4.728 4.320 0.311 0.000 0.217 303 A C 1.104 178.765 177.584 0.129 0.000 1.162 303 A CA 0.694 52.792 52.037 0.103 0.000 0.662 303 A CB -0.441 18.497 19.000 -0.104 0.000 0.812 303 A HN 0.990 nan 8.150 nan 0.000 0.450 304 L N 0.964 122.250 121.223 0.106 0.000 2.385 304 L HA 0.186 4.712 4.340 0.311 0.000 0.281 304 L C 1.066 177.959 176.870 0.039 0.000 1.106 304 L CA 0.173 55.032 54.840 0.032 0.000 0.856 304 L CB 0.206 42.311 42.059 0.077 0.000 1.186 304 L HN 0.273 nan 8.230 nan 0.000 0.453 305 K N 1.702 121.974 120.400 -0.213 0.000 2.034 305 K HA -0.241 4.265 4.320 0.311 0.000 0.214 305 K C 2.053 178.641 176.600 -0.019 0.000 1.051 305 K CA 2.109 58.216 56.287 -0.300 0.000 0.931 305 K CB -0.255 31.957 32.500 -0.479 0.000 0.715 305 K HN 0.920 nan 8.250 nan 0.000 0.446 306 S N 0.371 116.065 115.700 -0.009 0.000 2.374 306 S HA -0.256 4.401 4.470 0.311 0.000 0.227 306 S C 2.095 176.784 174.600 0.149 0.000 1.037 306 S CA 1.431 59.663 58.200 0.053 0.000 1.024 306 S CB -0.676 62.544 63.200 0.033 0.000 0.861 306 S HN 0.381 nan 8.310 nan 0.000 0.456 307 Y N 2.459 122.772 120.300 0.020 0.000 2.286 307 Y HA 0.133 4.868 4.550 0.310 0.000 0.293 307 Y C 2.490 178.433 175.900 0.070 0.000 1.124 307 Y CA 1.351 59.474 58.100 0.040 0.000 1.178 307 Y CB -0.795 37.686 38.460 0.036 0.000 1.010 307 Y HN 0.380 nan 8.280 nan 0.000 0.536 308 E N 0.796 121.036 120.200 0.068 0.000 2.118 308 E HA -0.217 4.319 4.350 0.311 0.000 0.195 308 E C 1.839 178.446 176.600 0.010 0.000 0.992 308 E CA 2.008 58.420 56.400 0.021 0.000 0.804 308 E CB -0.259 29.590 29.700 0.250 0.000 0.741 308 E HN 0.625 nan 8.360 nan 0.000 0.458 309 E N 0.025 120.267 120.200 0.070 0.000 2.118 309 E HA -0.208 4.328 4.350 0.311 0.000 0.195 309 E C 2.055 178.659 176.600 0.005 0.000 0.992 309 E CA 1.374 57.806 56.400 0.053 0.000 0.804 309 E CB -0.101 29.639 29.700 0.066 0.000 0.741 309 E HN 0.463 nan 8.360 nan 0.000 0.458 310 E N 0.597 120.787 120.200 -0.017 0.000 2.046 310 E HA -0.115 4.421 4.350 0.311 0.000 0.190 310 E C 2.186 178.727 176.600 -0.097 0.000 0.982 310 E CA 0.641 57.024 56.400 -0.030 0.000 0.800 310 E CB -0.015 29.701 29.700 0.026 0.000 0.756 310 E HN 0.217 nan 8.360 nan 0.000 0.449 311 L N 0.742 121.833 121.223 -0.219 0.000 2.131 311 L HA -0.121 4.405 4.340 0.311 0.000 0.210 311 L C 2.517 179.332 176.870 -0.091 0.000 1.092 311 L CA 0.701 55.417 54.840 -0.205 0.000 0.759 311 L CB -0.521 41.349 42.059 -0.314 0.000 0.903 311 L HN 0.149 nan 8.230 nan 0.000 0.435 312 A N 0.128 122.911 122.820 -0.062 0.000 2.194 312 A HA -0.217 4.289 4.320 0.311 0.000 0.220 312 A C 2.189 179.755 177.584 -0.031 0.000 1.162 312 A CA 1.386 53.404 52.037 -0.031 0.000 0.674 312 A CB -0.428 18.566 19.000 -0.010 0.000 0.789 312 A HN 0.368 nan 8.150 nan 0.000 0.470 313 K N -0.106 120.274 120.400 -0.034 0.000 2.360 313 K HA -0.112 4.395 4.320 0.311 0.000 0.201 313 K C 0.189 176.763 176.600 -0.043 0.000 1.046 313 K CA 0.775 57.042 56.287 -0.032 0.000 0.945 313 K CB -0.030 32.454 32.500 -0.026 0.000 0.750 313 K HN 0.455 nan 8.250 nan 0.000 0.464 314 D N 0.900 121.273 120.400 -0.045 0.000 2.313 314 D HA 0.038 4.865 4.640 0.311 0.000 0.239 314 D C -1.608 174.649 176.300 -0.073 0.000 1.142 314 D CA -2.421 51.541 54.000 -0.062 0.000 0.847 314 D CB 1.466 42.243 40.800 -0.039 0.000 1.082 314 D HN -0.088 nan 8.370 nan 0.000 0.480 315 P HA -0.148 nan 4.420 nan 0.000 0.219 315 P C 1.042 178.273 177.300 -0.115 0.000 1.146 315 P CA 0.851 63.892 63.100 -0.098 0.000 0.808 315 P CB 0.523 32.156 31.700 -0.112 0.000 0.779 316 R N -0.372 120.008 120.500 -0.200 0.000 2.075 316 R HA 0.030 4.557 4.340 0.311 0.000 0.232 316 R C 2.663 178.986 176.300 0.039 0.000 1.126 316 R CA 1.100 57.029 56.100 -0.284 0.000 0.963 316 R CB -0.733 29.041 30.300 -0.877 0.000 0.858 316 R HN 0.238 nan 8.270 nan 0.000 0.435 317 I N 0.726 121.354 120.570 0.097 0.000 2.315 317 I HA -0.204 4.152 4.170 0.311 0.000 0.248 317 I C 2.576 178.736 176.117 0.071 0.000 1.117 317 I CA 0.999 62.400 61.300 0.168 0.000 1.404 317 I CB -0.396 37.666 38.000 0.104 0.000 1.071 317 I HN 0.189 nan 8.210 nan 0.000 0.419 318 A N 0.896 123.726 122.820 0.017 0.000 1.940 318 A HA -0.178 4.328 4.320 0.311 0.000 0.219 318 A C 2.538 180.119 177.584 -0.004 0.000 1.176 318 A CA 1.927 53.959 52.037 -0.007 0.000 0.631 318 A CB -0.718 18.268 19.000 -0.022 0.000 0.814 318 A HN 0.435 nan 8.150 nan 0.000 0.446 319 A N -1.092 121.735 122.820 0.011 0.000 1.898 319 A HA -0.041 4.465 4.320 0.311 0.000 0.216 319 A C 2.299 179.905 177.584 0.038 0.000 1.181 319 A CA 2.172 54.218 52.037 0.016 0.000 0.620 319 A CB -1.248 17.764 19.000 0.019 0.000 0.819 319 A HN 0.421 nan 8.150 nan 0.000 0.442 320 T N -0.194 114.416 114.554 0.093 0.000 2.684 320 T HA -0.221 4.315 4.350 0.311 0.000 0.267 320 T C 1.931 176.652 174.700 0.035 0.000 1.036 320 T CA 2.068 64.222 62.100 0.090 0.000 1.148 320 T CB -0.300 68.646 68.868 0.130 0.000 0.863 320 T HN 0.439 nan 8.240 nan 0.000 0.436 321 M N 1.353 120.958 119.600 0.009 0.000 2.175 321 M HA 0.009 4.675 4.480 0.311 0.000 0.264 321 M C 2.070 178.312 176.300 -0.097 0.000 1.063 321 M CA 1.521 56.794 55.300 -0.045 0.000 1.119 321 M CB -0.442 32.102 32.600 -0.094 0.000 1.377 321 M HN 0.272 nan 8.290 nan 0.000 0.415 322 E N -0.399 119.756 120.200 -0.076 0.000 2.031 322 E HA -0.227 4.309 4.350 0.311 0.000 0.193 322 E C 1.639 178.184 176.600 -0.091 0.000 0.994 322 E CA 1.442 57.786 56.400 -0.092 0.000 0.800 322 E CB -0.123 29.541 29.700 -0.061 0.000 0.752 322 E HN 0.557 nan 8.360 nan 0.000 0.447 323 N N 0.215 118.884 118.700 -0.052 0.000 2.309 323 N HA -0.123 4.803 4.740 0.311 0.000 0.182 323 N C 1.542 177.025 175.510 -0.046 0.000 1.018 323 N CA 1.065 54.091 53.050 -0.041 0.000 0.876 323 N CB -0.151 38.328 38.487 -0.013 0.000 0.972 323 N HN 0.234 nan 8.380 nan 0.000 0.434 324 A N 1.054 123.848 122.820 -0.043 0.000 1.897 324 A HA -0.103 4.403 4.320 0.311 0.000 0.215 324 A C 2.112 179.567 177.584 -0.214 0.000 1.181 324 A CA 0.968 52.993 52.037 -0.020 0.000 0.620 324 A CB -0.458 18.593 19.000 0.086 0.000 0.821 324 A HN 0.268 nan 8.150 nan 0.000 0.443 325 Q N -0.600 118.963 119.800 -0.394 0.000 2.224 325 Q HA -0.099 4.428 4.340 0.311 0.000 0.203 325 Q C 1.528 177.316 176.000 -0.354 0.000 0.970 325 Q CA 1.376 56.789 55.803 -0.649 0.000 0.865 325 Q CB -0.070 28.346 28.738 -0.536 0.000 0.922 325 Q HN 0.600 nan 8.270 nan 0.000 0.445 326 K N -0.377 119.902 120.400 -0.201 0.000 2.393 326 K HA 0.087 4.594 4.320 0.311 0.000 0.193 326 K C 0.773 177.328 176.600 -0.075 0.000 1.026 326 K CA 0.086 56.302 56.287 -0.119 0.000 1.064 326 K CB 0.657 33.105 32.500 -0.086 0.000 0.833 326 K HN 0.104 nan 8.250 nan 0.000 0.521 327 G N 0.914 109.677 108.800 -0.062 0.000 2.525 327 G HA2 0.084 4.231 3.960 0.311 0.000 0.287 327 G HA3 0.084 4.231 3.960 0.311 0.000 0.287 327 G C -1.139 173.797 174.900 0.060 0.000 1.350 327 G CA -0.387 44.716 45.100 0.004 0.000 1.039 327 G HN 0.116 nan 8.290 nan 0.000 0.513 328 E N -0.114 120.164 120.200 0.129 0.000 2.129 328 E HA 0.261 4.797 4.350 0.311 0.000 0.268 328 E C -0.103 176.702 176.600 0.341 0.000 0.900 328 E CA -0.816 55.718 56.400 0.222 0.000 0.755 328 E CB 0.836 30.686 29.700 0.251 0.000 1.117 328 E HN 0.111 nan 8.360 nan 0.000 0.410 329 I N 4.668 125.400 120.570 0.270 0.000 2.741 329 I HA -0.092 4.265 4.170 0.311 0.000 0.288 329 I C 0.822 177.140 176.117 0.335 0.000 1.192 329 I CA 0.425 61.874 61.300 0.249 0.000 1.426 329 I CB -0.143 37.900 38.000 0.072 0.000 1.367 329 I HN 0.800 nan 8.210 nan 0.000 0.563 330 M N 10.463 130.293 119.600 0.384 0.000 2.269 330 M HA 0.186 4.853 4.480 0.311 0.000 0.350 330 M C -2.337 174.070 176.300 0.178 0.000 1.429 330 M CA -0.339 55.075 55.300 0.189 0.000 1.063 330 M CB 0.166 32.839 32.600 0.121 0.000 1.841 330 M HN 0.216 nan 8.290 nan 0.000 0.455 331 P HA 0.139 nan 4.420 nan 0.000 0.271 331 P C -0.812 176.370 177.300 -0.196 0.000 1.216 331 P CA -0.007 62.878 63.100 -0.358 0.000 0.776 331 P CB 0.466 31.745 31.700 -0.701 0.000 0.881 332 N N 2.598 121.256 118.700 -0.071 0.000 2.268 332 N HA 0.035 4.962 4.740 0.311 0.000 0.204 332 N C 0.319 175.853 175.510 0.040 0.000 1.124 332 N CA -0.094 52.981 53.050 0.040 0.000 0.838 332 N CB -0.682 37.935 38.487 0.217 0.000 0.994 332 N HN 0.383 nan 8.380 nan 0.000 0.489 333 I N -3.228 117.285 120.570 -0.095 0.000 2.577 333 I HA 0.412 4.768 4.170 0.311 0.000 0.300 333 I C -1.275 174.792 176.117 -0.084 0.000 0.990 333 I CA -2.124 59.149 61.300 -0.045 0.000 1.283 333 I CB 1.143 39.017 38.000 -0.209 0.000 1.411 333 I HN -0.297 nan 8.210 nan 0.000 0.515 334 P HA -0.229 nan 4.420 nan 0.000 0.216 334 P C 1.165 178.464 177.300 -0.003 0.000 1.153 334 P CA 1.646 64.749 63.100 0.005 0.000 0.858 334 P CB 0.115 31.836 31.700 0.034 0.000 0.789 335 Q N -1.087 118.667 119.800 -0.077 0.000 2.308 335 Q HA -0.143 4.384 4.340 0.311 0.000 0.209 335 Q C 2.194 178.274 176.000 0.133 0.000 0.985 335 Q CA 1.327 57.123 55.803 -0.012 0.000 0.881 335 Q CB -1.039 27.584 28.738 -0.191 0.000 0.917 335 Q HN 0.181 nan 8.270 nan 0.000 0.443 336 M N -0.137 119.483 119.600 0.033 0.000 2.358 336 M HA -0.144 4.522 4.480 0.311 0.000 0.264 336 M C 1.741 178.122 176.300 0.135 0.000 1.064 336 M CA 1.575 56.921 55.300 0.076 0.000 1.093 336 M CB -0.342 32.203 32.600 -0.092 0.000 1.401 336 M HN 0.287 nan 8.290 nan 0.000 0.440 337 S N -0.470 115.362 115.700 0.221 0.000 2.383 337 S HA -0.034 4.623 4.470 0.311 0.000 0.227 337 S C 2.124 176.926 174.600 0.338 0.000 1.026 337 S CA 0.983 59.386 58.200 0.339 0.000 0.981 337 S CB -0.974 62.356 63.200 0.216 0.000 0.818 337 S HN 0.523 nan 8.310 nan 0.000 0.472 338 A N 1.076 124.063 122.820 0.279 0.000 1.969 338 A HA 0.096 4.602 4.320 0.311 0.000 0.218 338 A C 1.919 179.635 177.584 0.220 0.000 1.169 338 A CA 1.265 53.490 52.037 0.314 0.000 0.635 338 A CB -1.082 18.077 19.000 0.266 0.000 0.810 338 A HN 0.624 nan 8.150 nan 0.000 0.445 339 F N -0.505 119.427 119.950 -0.030 0.000 2.069 339 F HA -0.234 4.480 4.527 0.312 0.000 0.298 339 F C 2.009 177.670 175.800 -0.232 0.000 1.113 339 F CA 2.014 59.855 58.000 -0.266 0.000 1.214 339 F CB -0.545 38.143 39.000 -0.520 0.000 0.978 339 F HN 0.406 nan 8.300 nan 0.000 0.474 340 W N -0.590 120.773 121.300 0.105 0.000 2.317 340 W HA -0.296 4.528 4.660 0.274 0.000 0.318 340 W C 2.605 179.097 176.519 -0.045 0.000 1.227 340 W CA 1.718 59.064 57.345 0.002 0.000 1.269 340 W CB -1.402 28.127 29.460 0.115 0.000 1.155 340 W HN 0.322 nan 8.180 nan 0.000 0.484 341 Y N 1.313 121.720 120.300 0.179 0.000 2.128 341 Y HA -0.201 4.534 4.550 0.308 0.000 0.284 341 Y C 2.189 178.090 175.900 0.003 0.000 1.154 341 Y CA 1.764 59.915 58.100 0.085 0.000 1.149 341 Y CB -1.257 37.252 38.460 0.082 0.000 0.976 341 Y HN -0.085 nan 8.280 nan 0.000 0.505 342 A N 0.339 122.725 122.820 -0.723 0.000 1.877 342 A HA -0.114 4.392 4.320 0.311 0.000 0.216 342 A C 2.339 179.659 177.584 -0.439 0.000 1.186 342 A CA 2.304 53.875 52.037 -0.778 0.000 0.620 342 A CB -1.315 17.332 19.000 -0.588 0.000 0.822 342 A HN 0.392 nan 8.150 nan 0.000 0.443 343 V N -0.124 119.518 119.914 -0.454 0.000 2.453 343 V HA -0.196 4.110 4.120 0.311 0.000 0.247 343 V C 2.581 178.606 176.094 -0.115 0.000 1.048 343 V CA 2.031 64.126 62.300 -0.343 0.000 1.049 343 V CB -0.849 30.597 31.823 -0.629 0.000 0.672 343 V HN 0.656 nan 8.190 nan 0.000 0.457 344 R N 0.230 120.708 120.500 -0.037 0.000 2.094 344 R HA -0.201 4.326 4.340 0.311 0.000 0.239 344 R C 2.381 178.704 176.300 0.039 0.000 1.137 344 R CA 2.372 58.516 56.100 0.074 0.000 0.943 344 R CB -0.595 29.787 30.300 0.136 0.000 0.850 344 R HN 0.517 nan 8.270 nan 0.000 0.433 345 T N 0.570 115.125 114.554 0.002 0.000 2.746 345 T HA -0.136 4.400 4.350 0.311 0.000 0.267 345 T C 1.817 176.505 174.700 -0.020 0.000 1.039 345 T CA 1.407 63.508 62.100 0.002 0.000 1.142 345 T CB -0.369 68.489 68.868 -0.016 0.000 0.866 345 T HN 0.496 nan 8.240 nan 0.000 0.444 346 A N 0.886 123.671 122.820 -0.059 0.000 1.908 346 A HA -0.069 4.438 4.320 0.311 0.000 0.218 346 A C 2.577 180.153 177.584 -0.013 0.000 1.181 346 A CA 1.517 53.525 52.037 -0.047 0.000 0.627 346 A CB -0.942 18.014 19.000 -0.074 0.000 0.818 346 A HN 0.379 nan 8.150 nan 0.000 0.445 347 V N -0.185 119.735 119.914 0.010 0.000 2.379 347 V HA -0.189 4.117 4.120 0.311 0.000 0.245 347 V C 2.376 178.484 176.094 0.024 0.000 1.044 347 V CA 1.713 64.032 62.300 0.032 0.000 1.036 347 V CB -0.609 31.262 31.823 0.080 0.000 0.664 347 V HN 0.551 nan 8.190 nan 0.000 0.453 348 I N 0.617 121.205 120.570 0.029 0.000 2.226 348 I HA -0.214 4.143 4.170 0.311 0.000 0.245 348 I C 2.338 178.460 176.117 0.009 0.000 1.100 348 I CA 1.385 62.698 61.300 0.022 0.000 1.374 348 I CB -0.395 37.623 38.000 0.031 0.000 1.057 348 I HN 0.349 nan 8.210 nan 0.000 0.413 349 N N 1.051 119.755 118.700 0.006 0.000 2.120 349 N HA -0.127 4.799 4.740 0.311 0.000 0.188 349 N C 1.852 177.358 175.510 -0.006 0.000 1.024 349 N CA 1.636 54.686 53.050 -0.000 0.000 0.852 349 N CB -0.405 38.079 38.487 -0.004 0.000 1.003 349 N HN 0.341 nan 8.380 nan 0.000 0.424 350 A N 0.487 123.302 122.820 -0.009 0.000 1.930 350 A HA 0.126 4.632 4.320 0.311 0.000 0.217 350 A C 2.242 179.815 177.584 -0.018 0.000 1.175 350 A CA 1.678 53.706 52.037 -0.014 0.000 0.627 350 A CB -0.787 18.203 19.000 -0.016 0.000 0.815 350 A HN 0.298 nan 8.150 nan 0.000 0.443 351 A N -0.784 122.027 122.820 -0.015 0.000 2.015 351 A HA 0.013 4.519 4.320 0.311 0.000 0.219 351 A C 2.194 179.764 177.584 -0.022 0.000 1.163 351 A CA 1.817 53.841 52.037 -0.022 0.000 0.646 351 A CB -0.458 18.529 19.000 -0.021 0.000 0.806 351 A HN 0.412 nan 8.150 nan 0.000 0.448 352 S N -1.909 113.782 115.700 -0.015 0.000 2.548 352 S HA 0.357 5.014 4.470 0.311 0.000 0.215 352 S C 1.494 176.086 174.600 -0.014 0.000 0.976 352 S CA 0.745 58.937 58.200 -0.013 0.000 0.908 352 S CB 0.219 63.415 63.200 -0.007 0.000 0.781 352 S HN 1.508 nan 8.310 nan 0.000 0.519 353 G N 2.325 111.116 108.800 -0.015 0.000 2.184 353 G HA2 -0.337 3.809 3.960 0.311 0.000 0.264 353 G HA3 -0.337 3.809 3.960 0.311 0.000 0.264 353 G C 1.070 175.964 174.900 -0.010 0.000 0.975 353 G CA 0.539 45.631 45.100 -0.014 0.000 0.642 353 G HN 0.377 nan 8.290 nan 0.000 0.536 354 R N 0.904 121.400 120.500 -0.007 0.000 2.249 354 R HA -0.008 4.519 4.340 0.311 0.000 0.230 354 R C 0.888 177.186 176.300 -0.004 0.000 1.121 354 R CA 2.098 58.196 56.100 -0.003 0.000 0.997 354 R CB -0.109 30.191 30.300 0.000 0.000 0.867 354 R HN 0.702 nan 8.270 nan 0.000 0.465 355 Q N -0.816 118.980 119.800 -0.007 0.000 2.527 355 Q HA 0.122 4.648 4.340 0.311 0.000 0.280 355 Q C -1.169 174.825 176.000 -0.011 0.000 0.977 355 Q CA -0.448 55.350 55.803 -0.008 0.000 0.837 355 Q CB 1.625 30.358 28.738 -0.008 0.000 1.454 355 Q HN 0.154 nan 8.270 nan 0.000 0.387 356 T N -1.533 113.015 114.554 -0.010 0.000 2.766 356 T HA 0.243 4.780 4.350 0.311 0.000 0.295 356 T C 1.152 175.844 174.700 -0.014 0.000 1.024 356 T CA -0.228 61.865 62.100 -0.012 0.000 1.018 356 T CB 0.748 69.611 68.868 -0.009 0.000 1.002 356 T HN 0.375 nan 8.240 nan 0.000 0.532 357 V N 1.183 121.088 119.914 -0.014 0.000 2.270 357 V HA -0.099 4.207 4.120 0.311 0.000 0.245 357 V C 2.584 178.669 176.094 -0.016 0.000 1.043 357 V CA 2.198 64.489 62.300 -0.016 0.000 1.014 357 V CB -1.033 30.781 31.823 -0.016 0.000 0.645 357 V HN 0.964 nan 8.190 nan 0.000 0.447 358 D N -0.631 119.762 120.400 -0.012 0.000 2.158 358 D HA -0.200 4.627 4.640 0.311 0.000 0.197 358 D C 2.203 178.495 176.300 -0.014 0.000 0.995 358 D CA 1.299 55.293 54.000 -0.011 0.000 0.846 358 D CB -0.017 40.780 40.800 -0.006 0.000 0.941 358 D HN 0.367 nan 8.370 nan 0.000 0.456 359 E N -0.372 119.820 120.200 -0.013 0.000 2.112 359 E HA 0.096 4.633 4.350 0.311 0.000 0.190 359 E C 1.835 178.423 176.600 -0.020 0.000 0.979 359 E CA 0.840 57.231 56.400 -0.014 0.000 0.814 359 E CB -0.252 29.442 29.700 -0.010 0.000 0.762 359 E HN 0.210 nan 8.360 nan 0.000 0.460 360 A N 0.421 123.227 122.820 -0.022 0.000 1.877 360 A HA -0.148 4.358 4.320 0.311 0.000 0.216 360 A C 2.216 179.774 177.584 -0.043 0.000 1.186 360 A CA 1.366 53.384 52.037 -0.031 0.000 0.620 360 A CB -0.737 18.247 19.000 -0.026 0.000 0.822 360 A HN 0.303 nan 8.150 nan 0.000 0.443 361 L N -0.705 120.495 121.223 -0.038 0.000 2.093 361 L HA -0.155 4.371 4.340 0.311 0.000 0.208 361 L C 2.599 179.441 176.870 -0.046 0.000 1.085 361 L CA 1.698 56.512 54.840 -0.044 0.000 0.755 361 L CB -0.400 41.639 42.059 -0.033 0.000 0.904 361 L HN 0.496 nan 8.230 nan 0.000 0.435 362 K N 0.401 120.780 120.400 -0.035 0.000 2.032 362 K HA -0.228 4.279 4.320 0.311 0.000 0.209 362 K C 1.617 178.197 176.600 -0.035 0.000 1.048 362 K CA 2.037 58.307 56.287 -0.029 0.000 0.927 362 K CB -0.018 32.471 32.500 -0.018 0.000 0.712 362 K HN 0.200 nan 8.250 nan 0.000 0.441 363 D N 0.404 120.781 120.400 -0.039 0.000 2.117 363 D HA -0.130 4.696 4.640 0.311 0.000 0.197 363 D C 1.817 178.071 176.300 -0.076 0.000 0.987 363 D CA 1.399 55.373 54.000 -0.044 0.000 0.829 363 D CB -0.312 40.465 40.800 -0.039 0.000 0.961 363 D HN 0.391 nan 8.370 nan 0.000 0.460 364 A N 0.754 123.510 122.820 -0.107 0.000 1.858 364 A HA -0.266 4.240 4.320 0.311 0.000 0.216 364 A C 2.186 179.691 177.584 -0.133 0.000 1.190 364 A CA 2.162 54.097 52.037 -0.169 0.000 0.617 364 A CB -0.838 18.051 19.000 -0.185 0.000 0.827 364 A HN 0.199 nan 8.150 nan 0.000 0.443 365 Q N -0.346 119.400 119.800 -0.091 0.000 2.077 365 Q HA -0.162 4.365 4.340 0.311 0.000 0.206 365 Q C 1.999 177.977 176.000 -0.035 0.000 0.989 365 Q CA 2.862 58.626 55.803 -0.064 0.000 0.853 365 Q CB -1.031 27.677 28.738 -0.050 0.000 0.907 365 Q HN 0.554 nan 8.270 nan 0.000 0.418 366 T N 0.373 114.911 114.554 -0.026 0.000 2.720 366 T HA -0.146 4.391 4.350 0.311 0.000 0.268 366 T C 1.722 176.427 174.700 0.008 0.000 1.037 366 T CA 1.506 63.605 62.100 -0.002 0.000 1.144 366 T CB -0.213 68.655 68.868 0.000 0.000 0.864 366 T HN 0.323 nan 8.240 nan 0.000 0.444 367 R N 0.139 120.629 120.500 -0.016 0.000 2.081 367 R HA 0.012 4.538 4.340 0.311 0.000 0.235 367 R C 2.396 178.719 176.300 0.037 0.000 1.131 367 R CA 1.261 57.363 56.100 0.002 0.000 0.960 367 R CB -0.403 29.845 30.300 -0.087 0.000 0.856 367 R HN 0.435 nan 8.270 nan 0.000 0.436 368 I N -0.124 120.450 120.570 0.007 0.000 2.333 368 I HA -0.173 4.184 4.170 0.311 0.000 0.246 368 I C 2.188 178.382 176.117 0.127 0.000 1.106 368 I CA 1.364 62.705 61.300 0.067 0.000 1.411 368 I CB -0.380 37.619 38.000 -0.001 0.000 1.082 368 I HN 0.224 nan 8.210 nan 0.000 0.420 369 T N -1.265 113.342 114.554 0.089 0.000 3.160 369 T HA -0.008 4.529 4.350 0.311 0.000 0.257 369 T C 0.918 175.678 174.700 0.101 0.000 1.147 369 T CA -0.093 62.076 62.100 0.114 0.000 1.064 369 T CB -0.182 68.735 68.868 0.082 0.000 0.949 369 T HN 0.198 nan 8.240 nan 0.000 0.526 370 K N 0.000 120.455 120.400 0.091 0.000 2.780 370 K HA 0.000 4.506 4.320 0.311 0.000 0.191 370 K CA 0.000 56.336 56.287 0.081 0.000 0.838 370 K CB 0.000 32.550 32.500 0.083 0.000 1.064 370 K HN 0.000 nan 8.250 nan 0.000 0.543