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 3mbp_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 0.000 176.570 176.600 -0.049 0.000 0.988 1 K CA 0.000 56.259 56.287 -0.046 0.000 0.838 1 K CB 0.000 32.476 32.500 -0.040 0.000 1.064 2 I N 1.003 121.542 120.570 -0.053 0.000 2.525 2 I HA 0.212 4.382 4.170 0.001 0.000 0.301 2 I C 0.106 176.199 176.117 -0.039 0.000 0.992 2 I CA -0.440 60.827 61.300 -0.055 0.000 1.162 2 I CB 1.624 39.578 38.000 -0.076 0.000 1.332 2 I HN 0.268 nan 8.210 nan 0.000 0.458 3 E N 4.939 125.120 120.200 -0.032 0.000 1.924 3 E HA 0.154 4.505 4.350 0.001 0.000 0.261 3 E C -0.577 176.013 176.600 -0.017 0.000 1.088 3 E CA -0.310 56.078 56.400 -0.021 0.000 0.909 3 E CB 0.199 29.890 29.700 -0.015 0.000 1.112 3 E HN 0.463 nan 8.360 nan 0.000 0.425 4 E N 0.900 121.091 120.200 -0.015 0.000 2.739 4 E HA -0.123 4.228 4.350 0.001 0.000 0.278 4 E C 1.047 177.646 176.600 -0.001 0.000 0.978 4 E CA 1.282 57.678 56.400 -0.008 0.000 0.978 4 E CB 0.197 29.894 29.700 -0.005 0.000 0.982 4 E HN 0.810 nan 8.360 nan 0.000 0.469 5 G N 1.318 110.122 108.800 0.008 0.000 2.175 5 G HA2 -0.276 3.684 3.960 0.001 0.000 0.244 5 G HA3 -0.276 3.684 3.960 0.001 0.000 0.244 5 G C -0.117 174.797 174.900 0.023 0.000 0.982 5 G CA 0.587 45.697 45.100 0.017 0.000 0.641 5 G HN 0.472 nan 8.290 nan 0.000 0.527 6 K N -0.466 119.941 120.400 0.013 0.000 2.466 6 K HA 0.844 5.164 4.320 0.001 0.000 0.260 6 K C -1.169 175.416 176.600 -0.024 0.000 1.011 6 K CA -1.134 55.157 56.287 0.007 0.000 0.871 6 K CB 2.023 34.522 32.500 -0.002 0.000 1.404 6 K HN 0.275 nan 8.250 nan 0.000 0.450 7 L N 1.130 122.318 121.223 -0.059 0.000 2.385 7 L HA 0.491 4.831 4.340 0.001 0.000 0.273 7 L C -1.026 175.769 176.870 -0.125 0.000 0.990 7 L CA -1.247 53.510 54.840 -0.139 0.000 0.821 7 L CB 2.222 44.111 42.059 -0.283 0.000 1.279 7 L HN 0.325 nan 8.230 nan 0.000 0.412 8 V N 4.687 124.533 119.914 -0.113 0.000 2.487 8 V HA 0.521 4.642 4.120 0.001 0.000 0.298 8 V C -0.126 175.927 176.094 -0.070 0.000 1.028 8 V CA -0.338 61.926 62.300 -0.060 0.000 0.860 8 V CB 2.157 33.956 31.823 -0.040 0.000 0.991 8 V HN 0.508 nan 8.190 nan 0.000 0.427 9 I N 3.426 124.013 120.570 0.029 0.000 2.569 9 I HA 0.489 4.659 4.170 0.001 0.000 0.296 9 I C -1.204 175.136 176.117 0.373 0.000 1.028 9 I CA -0.494 60.878 61.300 0.119 0.000 1.082 9 I CB 2.314 40.353 38.000 0.065 0.000 1.264 9 I HN 0.494 nan 8.210 nan 0.000 0.429 10 W N 6.797 128.156 121.300 0.098 0.000 2.475 10 W HA 0.672 5.332 4.660 0.001 0.000 0.317 10 W C -0.473 176.153 176.519 0.179 0.000 1.046 10 W CA -0.957 56.440 57.345 0.087 0.000 1.215 10 W CB 1.319 30.812 29.460 0.054 0.000 1.335 10 W HN 0.192 nan 8.180 nan 0.000 0.471 11 I N 3.271 124.013 120.570 0.286 0.000 2.769 11 I HA 0.310 4.480 4.170 0.001 0.000 0.298 11 I C -0.193 176.012 176.117 0.147 0.000 1.128 11 I CA -0.913 60.504 61.300 0.195 0.000 1.031 11 I CB 1.772 39.744 38.000 -0.047 0.000 1.235 11 I HN 0.229 nan 8.210 nan 0.000 0.423 12 N N 3.343 122.123 118.700 0.133 0.000 2.479 12 N HA 0.160 4.900 4.740 0.001 0.000 0.257 12 N C 1.038 176.544 175.510 -0.006 0.000 1.232 12 N CA 1.055 54.145 53.050 0.065 0.000 0.920 12 N CB 1.523 39.963 38.487 -0.079 0.000 1.105 12 N HN 0.744 nan 8.380 nan 0.000 0.444 13 G N 1.085 109.872 108.800 -0.022 0.000 2.498 13 G HA2 -0.238 3.723 3.960 0.001 0.000 0.219 13 G HA3 -0.238 3.723 3.960 0.001 0.000 0.219 13 G C 0.707 175.596 174.900 -0.019 0.000 1.119 13 G CA 0.924 45.997 45.100 -0.045 0.000 0.766 13 G HN 0.824 nan 8.290 nan 0.000 0.552 14 D N -0.377 119.926 120.400 -0.162 0.000 2.340 14 D HA 0.058 4.699 4.640 0.001 0.000 0.220 14 D C 0.855 177.069 176.300 -0.144 0.000 1.039 14 D CA 0.224 54.096 54.000 -0.212 0.000 0.866 14 D CB 0.193 40.693 40.800 -0.501 0.000 0.913 14 D HN 0.030 nan 8.370 nan 0.000 0.523 15 K N 0.016 120.360 120.400 -0.094 0.000 2.210 15 K HA 0.524 4.845 4.320 0.001 0.000 0.236 15 K C 0.907 177.458 176.600 -0.081 0.000 1.016 15 K CA -0.812 55.436 56.287 -0.065 0.000 0.913 15 K CB 0.515 32.957 32.500 -0.097 0.000 1.141 15 K HN -0.006 nan 8.250 nan 0.000 0.462 16 G N 1.795 110.536 108.800 -0.099 0.000 3.090 16 G HA2 0.025 3.986 3.960 0.001 0.000 0.259 16 G HA3 0.025 3.986 3.960 0.001 0.000 0.259 16 G C 0.737 175.545 174.900 -0.153 0.000 0.797 16 G CA -0.032 44.971 45.100 -0.161 0.000 2.032 16 G HN 0.593 nan 8.290 nan 0.000 0.614 17 Y N -0.787 119.441 120.300 -0.119 0.000 2.352 17 Y HA -0.045 4.505 4.550 0.001 0.000 0.292 17 Y C 2.077 177.947 175.900 -0.050 0.000 1.136 17 Y CA 0.623 58.662 58.100 -0.102 0.000 1.227 17 Y CB -0.388 38.003 38.460 -0.114 0.000 0.991 17 Y HN 0.243 nan 8.280 nan 0.000 0.545 18 N N 1.096 119.646 118.700 -0.251 0.000 2.171 18 N HA -0.071 4.670 4.740 0.001 0.000 0.184 18 N C 2.144 177.645 175.510 -0.015 0.000 1.021 18 N CA 1.380 54.391 53.050 -0.064 0.000 0.854 18 N CB -0.813 37.597 38.487 -0.128 0.000 0.994 18 N HN 0.597 nan 8.380 nan 0.000 0.426 19 G N 1.588 110.362 108.800 -0.043 0.000 2.418 19 G HA2 -0.193 3.768 3.960 0.001 0.000 0.217 19 G HA3 -0.193 3.768 3.960 0.001 0.000 0.217 19 G C 1.591 176.507 174.900 0.027 0.000 1.158 19 G CA 0.423 45.519 45.100 -0.006 0.000 0.771 19 G HN 0.219 nan 8.290 nan 0.000 0.545 20 L N 1.516 122.751 121.223 0.021 0.000 2.046 20 L HA 0.110 4.451 4.340 0.001 0.000 0.208 20 L C 3.025 179.965 176.870 0.116 0.000 1.077 20 L CA 2.165 57.039 54.840 0.056 0.000 0.747 20 L CB -0.799 41.248 42.059 -0.020 0.000 0.896 20 L HN 0.232 nan 8.230 nan 0.000 0.432 21 A N -1.155 121.725 122.820 0.100 0.000 2.019 21 A HA -0.178 4.142 4.320 0.001 0.000 0.219 21 A C 2.043 179.694 177.584 0.113 0.000 1.164 21 A CA 1.705 53.805 52.037 0.106 0.000 0.644 21 A CB -0.477 18.590 19.000 0.112 0.000 0.805 21 A HN 0.528 nan 8.150 nan 0.000 0.449 22 E N -0.668 119.594 120.200 0.104 0.000 2.230 22 E HA 0.006 4.357 4.350 0.001 0.000 0.192 22 E C 1.915 178.601 176.600 0.143 0.000 0.987 22 E CA 0.847 57.308 56.400 0.103 0.000 0.841 22 E CB -0.354 29.392 29.700 0.075 0.000 0.783 22 E HN 0.345 nan 8.360 nan 0.000 0.481 23 V N 0.098 120.112 119.914 0.167 0.000 2.548 23 V HA -0.080 4.041 4.120 0.001 0.000 0.249 23 V C 2.095 178.407 176.094 0.364 0.000 1.055 23 V CA 1.842 64.274 62.300 0.221 0.000 1.065 23 V CB -0.697 31.231 31.823 0.175 0.000 0.681 23 V HN 0.372 nan 8.190 nan 0.000 0.462 24 G N -0.826 108.197 108.800 0.373 0.000 2.494 24 G HA2 -0.157 3.804 3.960 0.001 0.000 0.216 24 G HA3 -0.157 3.804 3.960 0.001 0.000 0.216 24 G C 1.623 176.692 174.900 0.281 0.000 1.140 24 G CA 0.388 45.714 45.100 0.376 0.000 0.801 24 G HN 0.432 nan 8.290 nan 0.000 0.536 25 K N 0.726 121.250 120.400 0.206 0.000 2.097 25 K HA -0.070 4.251 4.320 0.001 0.000 0.205 25 K C 1.902 178.602 176.600 0.166 0.000 1.050 25 K CA 1.341 57.719 56.287 0.152 0.000 0.938 25 K CB 0.054 32.622 32.500 0.113 0.000 0.718 25 K HN 0.366 nan 8.250 nan 0.000 0.442 26 K N -0.805 119.720 120.400 0.210 0.000 2.446 26 K HA 0.044 4.365 4.320 0.001 0.000 0.203 26 K C 1.058 177.826 176.600 0.281 0.000 1.027 26 K CA 0.116 56.529 56.287 0.211 0.000 1.166 26 K CB -0.043 32.568 32.500 0.185 0.000 0.869 26 K HN 0.012 nan 8.250 nan 0.000 0.504 27 F N 1.939 121.926 119.950 0.061 0.000 2.220 27 F HA 0.110 4.637 4.527 0.001 0.000 0.290 27 F C 2.143 177.886 175.800 -0.094 0.000 1.080 27 F CA 0.939 58.811 58.000 -0.213 0.000 1.318 27 F CB 0.175 39.061 39.000 -0.190 0.000 1.063 27 F HN 0.220 nan 8.300 nan 0.000 0.498 28 E N 0.522 120.748 120.200 0.043 0.000 2.152 28 E HA -0.233 4.117 4.350 0.001 0.000 0.192 28 E C 2.130 178.707 176.600 -0.038 0.000 0.983 28 E CA 1.085 57.474 56.400 -0.019 0.000 0.818 28 E CB -0.319 29.435 29.700 0.090 0.000 0.758 28 E HN 0.445 nan 8.360 nan 0.000 0.467 29 K N 0.461 120.869 120.400 0.012 0.000 2.288 29 K HA -0.139 4.182 4.320 0.001 0.000 0.201 29 K C 0.712 177.307 176.600 -0.008 0.000 1.048 29 K CA 1.541 57.840 56.287 0.019 0.000 0.956 29 K CB 0.171 32.700 32.500 0.050 0.000 0.746 29 K HN 0.206 nan 8.250 nan 0.000 0.461 30 D N -1.293 119.082 120.400 -0.042 0.000 2.571 30 D HA -0.022 4.618 4.640 0.001 0.000 0.239 30 D C 0.442 176.632 176.300 -0.184 0.000 1.267 30 D CA 0.147 54.114 54.000 -0.054 0.000 0.823 30 D CB 0.708 41.535 40.800 0.045 0.000 1.056 30 D HN 0.138 nan 8.370 nan 0.000 0.494 31 T N -5.896 108.483 114.554 -0.293 0.000 3.191 31 T HA 0.373 4.724 4.350 0.001 0.000 0.285 31 T C 1.707 176.273 174.700 -0.223 0.000 0.887 31 T CA 0.307 62.185 62.100 -0.369 0.000 0.881 31 T CB 0.110 68.523 68.868 -0.758 0.000 1.217 31 T HN 0.437 nan 8.240 nan 0.000 0.591 32 G N 2.332 111.043 108.800 -0.148 0.000 2.245 32 G HA2 -0.278 3.683 3.960 0.001 0.000 0.264 32 G HA3 -0.278 3.683 3.960 0.001 0.000 0.264 32 G C 0.135 175.013 174.900 -0.037 0.000 0.985 32 G CA 0.365 45.424 45.100 -0.070 0.000 0.625 32 G HN 1.260 nan 8.290 nan 0.000 0.536 33 I N 0.028 120.572 120.570 -0.043 0.000 2.365 33 I HA 0.685 4.856 4.170 0.001 0.000 0.291 33 I C 0.305 176.479 176.117 0.095 0.000 1.004 33 I CA -0.996 60.328 61.300 0.041 0.000 1.311 33 I CB 1.045 39.092 38.000 0.078 0.000 1.401 33 I HN 0.012 nan 8.210 nan 0.000 0.491 34 K N 5.707 126.147 120.400 0.067 0.000 2.185 34 K HA 0.473 4.794 4.320 0.001 0.000 0.271 34 K C -1.250 175.379 176.600 0.048 0.000 1.013 34 K CA -0.552 55.772 56.287 0.063 0.000 0.943 34 K CB 1.391 33.913 32.500 0.037 0.000 0.998 34 K HN 0.620 nan 8.250 nan 0.000 0.468 35 V N 2.494 122.426 119.914 0.030 0.000 2.495 35 V HA 0.261 4.382 4.120 0.001 0.000 0.298 35 V C -0.071 175.999 176.094 -0.040 0.000 1.031 35 V CA -0.784 61.475 62.300 -0.068 0.000 0.871 35 V CB 1.575 33.304 31.823 -0.156 0.000 0.988 35 V HN 0.915 nan 8.190 nan 0.000 0.432 36 T N 3.741 118.270 114.554 -0.041 0.000 2.812 36 T HA 0.650 5.000 4.350 0.001 0.000 0.282 36 T C -0.899 173.810 174.700 0.016 0.000 0.990 36 T CA -0.467 61.634 62.100 0.002 0.000 0.960 36 T CB 1.408 70.286 68.868 0.017 0.000 0.948 36 T HN 0.345 nan 8.240 nan 0.000 0.438 37 V N 5.625 125.561 119.914 0.037 0.000 2.370 37 V HA 0.489 4.610 4.120 0.001 0.000 0.279 37 V C 0.181 176.315 176.094 0.067 0.000 1.029 37 V CA -0.543 61.799 62.300 0.069 0.000 0.870 37 V CB 0.905 32.773 31.823 0.076 0.000 0.984 37 V HN 0.933 nan 8.190 nan 0.000 0.451 38 E N 2.880 123.129 120.200 0.081 0.000 2.320 38 E HA 0.607 4.958 4.350 0.001 0.000 0.264 38 E C -1.091 175.409 176.600 -0.167 0.000 0.923 38 E CA -0.849 55.490 56.400 -0.101 0.000 0.796 38 E CB 2.084 31.694 29.700 -0.150 0.000 1.262 38 E HN 0.979 nan 8.360 nan 0.000 0.428 39 H N -1.448 117.401 119.070 -0.368 0.000 2.379 39 H HA 0.345 4.902 4.556 0.001 0.000 0.229 39 H C -2.703 172.395 175.328 -0.383 0.000 1.423 39 H CA -2.245 53.574 56.048 -0.382 0.000 1.375 39 H CB -0.482 28.969 29.762 -0.518 0.000 1.592 39 H HN 0.144 nan 8.280 nan 0.000 0.507 40 P HA 0.051 nan 4.420 nan 0.000 0.270 40 P C -0.005 177.101 177.300 -0.324 0.000 1.223 40 P CA -0.169 62.608 63.100 -0.537 0.000 0.785 40 P CB 1.074 32.278 31.700 -0.826 0.000 0.923 41 D N 1.135 121.383 120.400 -0.252 0.000 2.372 41 D HA 0.075 4.716 4.640 0.001 0.000 0.243 41 D C 0.101 176.313 176.300 -0.147 0.000 1.121 41 D CA 0.124 54.036 54.000 -0.147 0.000 0.898 41 D CB 0.207 40.940 40.800 -0.112 0.000 1.202 41 D HN 0.106 nan 8.370 nan 0.000 0.428 42 K N 1.872 122.220 120.400 -0.086 0.000 3.071 42 K HA -0.186 4.135 4.320 0.001 0.000 0.262 42 K C 0.955 177.473 176.600 -0.136 0.000 0.977 42 K CA 0.443 56.676 56.287 -0.089 0.000 0.721 42 K CB -2.002 30.458 32.500 -0.068 0.000 1.293 42 K HN 0.529 nan 8.250 nan 0.000 0.475 43 L N -0.453 120.677 121.223 -0.155 0.000 2.127 43 L HA -0.121 4.220 4.340 0.001 0.000 0.211 43 L C 2.128 178.992 176.870 -0.011 0.000 1.089 43 L CA 2.182 56.938 54.840 -0.139 0.000 0.757 43 L CB -0.411 41.575 42.059 -0.121 0.000 0.899 43 L HN 0.341 nan 8.230 nan 0.000 0.434 44 E N 1.081 121.106 120.200 -0.292 0.000 2.268 44 E HA -0.231 4.120 4.350 0.001 0.000 0.195 44 E C 1.479 177.994 176.600 -0.142 0.000 0.995 44 E CA 1.668 57.791 56.400 -0.461 0.000 0.836 44 E CB -0.383 28.402 29.700 -1.524 0.000 0.763 44 E HN 0.847 nan 8.360 nan 0.000 0.491 45 E N 0.627 120.771 120.200 -0.093 0.000 2.307 45 E HA 0.074 4.424 4.350 0.001 0.000 0.195 45 E C 1.931 178.553 176.600 0.035 0.000 0.975 45 E CA 0.008 56.410 56.400 0.003 0.000 0.878 45 E CB 0.144 29.848 29.700 0.006 0.000 0.845 45 E HN 0.230 nan 8.360 nan 0.000 0.488 46 K N 0.633 121.064 120.400 0.053 0.000 2.116 46 K HA -0.038 4.283 4.320 0.001 0.000 0.203 46 K C 1.943 178.652 176.600 0.181 0.000 1.052 46 K CA 0.547 56.894 56.287 0.099 0.000 0.952 46 K CB -0.142 32.401 32.500 0.071 0.000 0.729 46 K HN 0.016 nan 8.250 nan 0.000 0.446 47 F N 3.639 123.648 119.950 0.097 0.000 2.065 47 F HA -0.167 4.360 4.527 0.001 0.000 0.298 47 F C -1.138 174.514 175.800 -0.247 0.000 1.112 47 F CA 1.343 59.290 58.000 -0.088 0.000 1.212 47 F CB -1.013 37.812 39.000 -0.292 0.000 0.975 47 F HN -0.015 nan 8.300 nan 0.000 0.476 48 P HA -0.174 nan 4.420 nan 0.000 0.220 48 P C 1.166 178.289 177.300 -0.295 0.000 1.148 48 P CA 1.682 64.549 63.100 -0.389 0.000 0.803 48 P CB -0.196 31.469 31.700 -0.058 0.000 0.782 49 Q N -0.219 119.466 119.800 -0.192 0.000 1.969 49 Q HA -0.076 4.265 4.340 0.001 0.000 0.198 49 Q C 2.312 178.211 176.000 -0.168 0.000 0.978 49 Q CA 1.818 57.543 55.803 -0.131 0.000 0.830 49 Q CB -0.783 27.917 28.738 -0.062 0.000 0.896 49 Q HN 0.192 nan 8.270 nan 0.000 0.431 50 V N -1.516 118.300 119.914 -0.164 0.000 2.548 50 V HA -0.003 4.118 4.120 0.001 0.000 0.249 50 V C 2.073 177.978 176.094 -0.314 0.000 1.055 50 V CA 1.581 63.777 62.300 -0.174 0.000 1.065 50 V CB -0.926 30.856 31.823 -0.069 0.000 0.681 50 V HN 0.300 nan 8.190 nan 0.000 0.462 51 A N 0.716 123.200 122.820 -0.560 0.000 2.019 51 A HA 0.068 4.388 4.320 0.001 0.000 0.219 51 A C 2.494 179.829 177.584 -0.414 0.000 1.164 51 A CA 2.168 53.801 52.037 -0.674 0.000 0.644 51 A CB -0.999 17.211 19.000 -1.316 0.000 0.805 51 A HN 1.040 nan 8.150 nan 0.000 0.449 52 A N -0.315 122.296 122.820 -0.348 0.000 1.933 52 A HA -0.110 4.210 4.320 0.001 0.000 0.218 52 A C 2.364 179.851 177.584 -0.162 0.000 1.175 52 A CA 2.351 54.254 52.037 -0.222 0.000 0.628 52 A CB -1.199 17.688 19.000 -0.189 0.000 0.814 52 A HN 0.836 nan 8.150 nan 0.000 0.444 53 T N -4.350 110.108 114.554 -0.161 0.000 3.148 53 T HA 0.378 4.728 4.350 0.001 0.000 0.253 53 T C 1.298 175.927 174.700 -0.118 0.000 1.134 53 T CA 1.155 63.184 62.100 -0.119 0.000 1.051 53 T CB -0.100 68.710 68.868 -0.098 0.000 0.959 53 T HN 1.778 nan 8.240 nan 0.000 0.525 54 G N 0.389 109.100 108.800 -0.148 0.000 2.141 54 G HA2 -0.171 3.790 3.960 0.001 0.000 0.242 54 G HA3 -0.171 3.790 3.960 0.001 0.000 0.242 54 G C -0.254 174.567 174.900 -0.132 0.000 0.982 54 G CA 0.129 45.152 45.100 -0.129 0.000 0.662 54 G HN 0.587 nan 8.290 nan 0.000 0.527 55 D N -0.422 119.881 120.400 -0.161 0.000 2.595 55 D HA 0.692 5.333 4.640 0.001 0.000 0.268 55 D C 1.015 177.172 176.300 -0.239 0.000 1.181 55 D CA 1.112 55.018 54.000 -0.157 0.000 1.085 55 D CB 1.355 42.087 40.800 -0.114 0.000 1.186 55 D HN 1.331 nan 8.370 nan 0.000 0.621 56 G N 0.072 108.729 108.800 -0.239 0.000 2.548 56 G HA2 -0.099 3.862 3.960 0.001 0.000 0.208 56 G HA3 -0.099 3.862 3.960 0.001 0.000 0.208 56 G C -2.797 171.788 174.900 -0.525 0.000 1.308 56 G CA -0.676 44.147 45.100 -0.461 0.000 0.924 56 G HN 0.412 nan 8.290 nan 0.000 0.540 57 P HA 0.433 nan 4.420 nan 0.000 0.278 57 P C 0.026 177.132 177.300 -0.323 0.000 1.266 57 P CA -0.109 62.583 63.100 -0.681 0.000 0.807 57 P CB 0.825 31.887 31.700 -1.064 0.000 1.094 58 D N -0.566 119.701 120.400 -0.221 0.000 2.137 58 D HA 0.060 4.700 4.640 0.001 0.000 0.202 58 D C 0.322 176.553 176.300 -0.116 0.000 0.970 58 D CA 1.260 55.179 54.000 -0.136 0.000 0.837 58 D CB -0.050 40.681 40.800 -0.116 0.000 0.981 58 D HN 0.300 nan 8.370 nan 0.000 0.475 59 I N 0.518 121.009 120.570 -0.131 0.000 2.498 59 I HA 0.342 4.513 4.170 0.001 0.000 0.290 59 I C -1.262 174.814 176.117 -0.068 0.000 1.032 59 I CA -1.076 60.173 61.300 -0.086 0.000 1.073 59 I CB 2.661 40.649 38.000 -0.021 0.000 1.251 59 I HN -0.164 nan 8.210 nan 0.000 0.426 60 I N 6.003 126.484 120.570 -0.148 0.000 2.465 60 I HA 0.537 4.707 4.170 0.001 0.000 0.291 60 I C -1.551 174.626 176.117 0.099 0.000 1.014 60 I CA -0.267 60.976 61.300 -0.096 0.000 1.093 60 I CB 1.216 38.792 38.000 -0.708 0.000 1.267 60 I HN 0.224 nan 8.210 nan 0.000 0.431 61 F N 7.211 127.304 119.950 0.238 0.000 2.469 61 F HA 0.646 5.175 4.527 0.002 0.000 0.332 61 F C -0.470 175.606 175.800 0.459 0.000 1.103 61 F CA -0.180 58.005 58.000 0.308 0.000 0.979 61 F CB 1.440 40.558 39.000 0.197 0.000 1.137 61 F HN 0.437 nan 8.300 nan 0.000 0.463 62 W N 1.520 123.056 121.300 0.394 0.000 2.982 62 W HA 0.595 5.256 4.660 0.001 0.000 0.344 62 W C -1.368 175.265 176.519 0.189 0.000 1.215 62 W CA -1.240 56.283 57.345 0.297 0.000 1.182 62 W CB 1.405 31.074 29.460 0.348 0.000 1.437 62 W HN 0.688 nan 8.180 nan 0.000 0.570 63 A N 1.085 123.751 122.820 -0.257 0.000 2.466 63 A HA 0.069 4.390 4.320 0.001 0.000 0.238 63 A C 0.938 178.600 177.584 0.131 0.000 1.074 63 A CA 1.086 53.042 52.037 -0.135 0.000 0.774 63 A CB -0.087 18.748 19.000 -0.275 0.000 1.015 63 A HN 0.836 nan 8.150 nan 0.000 0.498 64 H N 0.160 119.219 119.070 -0.018 0.000 2.489 64 H HA -0.136 4.420 4.556 0.001 0.000 0.293 64 H C 1.258 176.687 175.328 0.168 0.000 1.066 64 H CA 1.312 57.332 56.048 -0.046 0.000 1.305 64 H CB -0.102 29.598 29.762 -0.104 0.000 1.386 64 H HN 0.759 nan 8.280 nan 0.000 0.551 65 D N 1.203 121.399 120.400 -0.340 0.000 2.158 65 D HA -0.220 4.420 4.640 0.001 0.000 0.197 65 D C 1.763 178.065 176.300 0.002 0.000 0.995 65 D CA 0.876 54.768 54.000 -0.181 0.000 0.846 65 D CB -0.276 40.446 40.800 -0.131 0.000 0.941 65 D HN 0.332 nan 8.370 nan 0.000 0.456 66 R N -0.734 119.827 120.500 0.102 0.000 2.276 66 R HA 0.058 4.398 4.340 0.001 0.000 0.203 66 R C 1.952 177.899 176.300 -0.588 0.000 1.017 66 R CA -0.007 55.925 56.100 -0.280 0.000 1.010 66 R CB -0.509 29.535 30.300 -0.428 0.000 0.900 66 R HN 0.263 nan 8.270 nan 0.000 0.469 67 F N -0.184 119.561 119.950 -0.342 0.000 2.186 67 F HA 0.005 4.532 4.527 0.001 0.000 0.299 67 F C 2.470 178.114 175.800 -0.259 0.000 1.090 67 F CA 1.259 59.124 58.000 -0.225 0.000 1.307 67 F CB -0.894 38.111 39.000 0.009 0.000 1.019 67 F HN 0.097 nan 8.300 nan 0.000 0.489 68 G N -0.296 108.424 108.800 -0.133 0.000 2.418 68 G HA2 -0.166 3.795 3.960 0.001 0.000 0.217 68 G HA3 -0.166 3.795 3.960 0.001 0.000 0.217 68 G C 2.075 176.657 174.900 -0.531 0.000 1.158 68 G CA 0.854 45.663 45.100 -0.485 0.000 0.771 68 G HN 0.502 nan 8.290 nan 0.000 0.545 69 G N -0.096 108.503 108.800 -0.335 0.000 2.418 69 G HA2 -0.174 3.787 3.960 0.001 0.000 0.217 69 G HA3 -0.174 3.787 3.960 0.001 0.000 0.217 69 G C 1.628 176.446 174.900 -0.136 0.000 1.158 69 G CA 0.984 45.947 45.100 -0.229 0.000 0.771 69 G HN 0.370 nan 8.290 nan 0.000 0.545 70 Y N 1.334 121.525 120.300 -0.181 0.000 2.181 70 Y HA 0.070 4.620 4.550 0.001 0.000 0.288 70 Y C 3.110 178.922 175.900 -0.147 0.000 1.146 70 Y CA 0.097 58.112 58.100 -0.141 0.000 1.164 70 Y CB -1.164 37.187 38.460 -0.180 0.000 0.982 70 Y HN 0.269 nan 8.280 nan 0.000 0.515 71 A N -0.089 122.684 122.820 -0.078 0.000 1.877 71 A HA -0.267 4.054 4.320 0.001 0.000 0.216 71 A C 2.296 179.799 177.584 -0.135 0.000 1.186 71 A CA 1.815 53.769 52.037 -0.138 0.000 0.620 71 A CB -0.945 17.872 19.000 -0.305 0.000 0.822 71 A HN 0.511 nan 8.150 nan 0.000 0.443 72 Q N -0.170 119.478 119.800 -0.253 0.000 2.135 72 Q HA -0.147 4.194 4.340 0.001 0.000 0.204 72 Q C 1.735 177.741 176.000 0.010 0.000 0.981 72 Q CA 1.793 57.575 55.803 -0.036 0.000 0.856 72 Q CB -0.141 28.576 28.738 -0.034 0.000 0.902 72 Q HN 0.573 nan 8.270 nan 0.000 0.425 73 S N -0.796 114.900 115.700 -0.006 0.000 2.607 73 S HA 0.117 4.587 4.470 0.001 0.000 0.224 73 S C 0.913 175.503 174.600 -0.017 0.000 0.969 73 S CA 0.579 58.776 58.200 -0.005 0.000 0.927 73 S CB 0.288 63.486 63.200 -0.002 0.000 0.772 73 S HN 0.709 nan 8.310 nan 0.000 0.533 74 G N 1.469 110.267 108.800 -0.002 0.000 2.221 74 G HA2 -0.240 3.721 3.960 0.001 0.000 0.265 74 G HA3 -0.240 3.721 3.960 0.001 0.000 0.265 74 G C 0.432 175.320 174.900 -0.020 0.000 1.041 74 G CA 0.355 45.455 45.100 -0.000 0.000 0.807 74 G HN 0.534 nan 8.290 nan 0.000 0.502 75 L N -1.344 119.866 121.223 -0.022 0.000 2.567 75 L HA 0.410 4.751 4.340 0.001 0.000 0.225 75 L C 1.151 178.043 176.870 0.038 0.000 1.119 75 L CA 0.314 55.121 54.840 -0.055 0.000 0.871 75 L CB 0.025 41.991 42.059 -0.155 0.000 1.036 75 L HN 0.224 nan 8.230 nan 0.000 0.459 76 L N -0.122 121.141 121.223 0.066 0.000 2.362 76 L HA 0.673 5.014 4.340 0.001 0.000 0.271 76 L C 0.001 176.915 176.870 0.072 0.000 1.002 76 L CA -0.660 54.233 54.840 0.088 0.000 0.818 76 L CB 1.937 44.070 42.059 0.125 0.000 1.298 76 L HN -0.139 nan 8.230 nan 0.000 0.420 77 A N 1.625 124.486 122.820 0.069 0.000 2.354 77 A HA 0.323 4.644 4.320 0.001 0.000 0.269 77 A C -0.068 177.555 177.584 0.065 0.000 1.109 77 A CA -0.361 51.709 52.037 0.056 0.000 0.800 77 A CB 0.528 19.557 19.000 0.048 0.000 1.045 77 A HN 0.800 nan 8.150 nan 0.000 0.489 78 E N 1.864 122.096 120.200 0.053 0.000 2.324 78 E HA 0.331 4.681 4.350 0.001 0.000 0.271 78 E C -0.532 176.078 176.600 0.017 0.000 1.028 78 E CA -0.456 55.970 56.400 0.044 0.000 0.890 78 E CB 0.196 29.918 29.700 0.037 0.000 1.004 78 E HN 0.521 nan 8.360 nan 0.000 0.431 79 I N 1.568 122.129 120.570 -0.015 0.000 2.488 79 I HA 0.409 4.579 4.170 0.001 0.000 0.299 79 I C -0.218 175.845 176.117 -0.091 0.000 0.984 79 I CA -0.413 60.848 61.300 -0.065 0.000 1.250 79 I CB 2.144 40.010 38.000 -0.223 0.000 1.389 79 I HN 0.276 nan 8.210 nan 0.000 0.488 80 T N 5.621 120.135 114.554 -0.067 0.000 3.133 80 T HA 0.406 4.757 4.350 0.001 0.000 0.368 80 T C -1.773 172.891 174.700 -0.060 0.000 1.190 80 T CA -0.585 61.469 62.100 -0.076 0.000 1.282 80 T CB 0.864 69.707 68.868 -0.043 0.000 1.042 80 T HN 0.623 nan 8.240 nan 0.000 0.536 81 P HA 0.193 nan 4.420 nan 0.000 0.206 81 P C -0.306 176.984 177.300 -0.016 0.000 1.209 81 P CA 0.923 63.987 63.100 -0.060 0.000 0.923 81 P CB 0.111 31.789 31.700 -0.037 0.000 0.761 82 D N -3.855 116.535 120.400 -0.017 0.000 4.024 82 D HA -0.097 4.544 4.640 0.001 0.000 0.255 82 D C 0.357 176.670 176.300 0.021 0.000 1.080 82 D CA -0.014 53.989 54.000 0.004 0.000 1.160 82 D CB -0.525 40.299 40.800 0.040 0.000 3.878 82 D HN 0.122 nan 8.370 nan 0.000 0.570 83 K N 1.295 121.684 120.400 -0.018 0.000 2.218 83 K HA -0.053 4.268 4.320 0.001 0.000 0.205 83 K C 1.737 178.350 176.600 0.021 0.000 1.046 83 K CA 2.294 58.564 56.287 -0.027 0.000 0.933 83 K CB -0.371 32.113 32.500 -0.027 0.000 0.728 83 K HN 0.497 nan 8.250 nan 0.000 0.454 84 A N 0.263 123.118 122.820 0.058 0.000 1.874 84 A HA -0.019 4.302 4.320 0.001 0.000 0.214 84 A C 2.036 179.683 177.584 0.106 0.000 1.189 84 A CA 1.004 53.080 52.037 0.064 0.000 0.615 84 A CB -0.807 18.233 19.000 0.067 0.000 0.830 84 A HN 0.480 nan 8.150 nan 0.000 0.443 85 F N 0.835 120.810 119.950 0.042 0.000 2.102 85 F HA -0.189 4.339 4.527 0.001 0.000 0.298 85 F C 2.492 178.396 175.800 0.174 0.000 1.105 85 F CA 2.159 60.224 58.000 0.108 0.000 1.239 85 F CB -0.308 38.777 39.000 0.141 0.000 0.991 85 F HN 0.285 nan 8.300 nan 0.000 0.474 86 Q N -0.455 119.497 119.800 0.253 0.000 2.297 86 Q HA -0.247 4.094 4.340 0.001 0.000 0.208 86 Q C 1.454 177.573 176.000 0.198 0.000 0.981 86 Q CA 1.632 57.531 55.803 0.160 0.000 0.876 86 Q CB -0.307 28.230 28.738 -0.335 0.000 0.921 86 Q HN 0.410 nan 8.270 nan 0.000 0.446 87 D N 0.222 120.650 120.400 0.047 0.000 2.277 87 D HA -0.053 4.587 4.640 0.001 0.000 0.208 87 D C 1.072 177.336 176.300 -0.060 0.000 0.962 87 D CA 0.763 54.770 54.000 0.011 0.000 0.865 87 D CB 0.202 40.998 40.800 -0.006 0.000 0.939 87 D HN 0.077 nan 8.370 nan 0.000 0.510 88 K N -0.665 119.647 120.400 -0.145 0.000 2.439 88 K HA 0.060 4.381 4.320 0.001 0.000 0.197 88 K C 0.279 176.714 176.600 -0.275 0.000 1.041 88 K CA 0.455 56.592 56.287 -0.250 0.000 0.970 88 K CB 0.480 32.723 32.500 -0.427 0.000 0.773 88 K HN 0.165 nan 8.250 nan 0.000 0.479 89 L N 0.336 121.457 121.223 -0.170 0.000 2.333 89 L HA 0.336 4.677 4.340 0.001 0.000 0.269 89 L C -0.335 176.409 176.870 -0.210 0.000 1.010 89 L CA -1.342 53.346 54.840 -0.254 0.000 0.818 89 L CB 0.885 42.758 42.059 -0.309 0.000 1.306 89 L HN -0.070 nan 8.230 nan 0.000 0.430 90 Y N 2.360 122.560 120.300 -0.167 0.000 2.610 90 Y HA 0.005 4.555 4.550 0.001 0.000 0.332 90 Y C -1.176 174.613 175.900 -0.185 0.000 1.201 90 Y CA -1.006 57.016 58.100 -0.130 0.000 1.465 90 Y CB 0.031 38.392 38.460 -0.165 0.000 1.283 90 Y HN 0.421 nan 8.280 nan 0.000 0.563 91 P HA -0.235 nan 4.420 nan 0.000 0.216 91 P C 1.504 178.903 177.300 0.166 0.000 1.153 91 P CA 1.704 64.957 63.100 0.254 0.000 0.848 91 P CB -0.180 31.668 31.700 0.247 0.000 0.787 92 F N 1.566 121.596 119.950 0.134 0.000 2.250 92 F HA -0.134 4.393 4.527 0.001 0.000 0.301 92 F C 2.063 177.877 175.800 0.022 0.000 1.077 92 F CA 1.861 59.901 58.000 0.066 0.000 1.348 92 F CB -2.405 36.610 39.000 0.026 0.000 1.040 92 F HN -0.057 nan 8.300 nan 0.000 0.509 93 T N -3.029 110.940 114.554 -0.975 0.000 2.867 93 T HA -0.214 4.136 4.350 0.001 0.000 0.268 93 T C 1.494 175.938 174.700 -0.427 0.000 1.057 93 T CA 1.258 62.904 62.100 -0.757 0.000 1.136 93 T CB -1.186 67.195 68.868 -0.811 0.000 0.874 93 T HN 0.580 nan 8.240 nan 0.000 0.466 94 W N 1.623 122.828 121.300 -0.158 0.000 2.584 94 W HA 0.213 4.874 4.660 0.002 0.000 0.264 94 W C 1.977 178.467 176.519 -0.048 0.000 1.264 94 W CA -0.106 57.191 57.345 -0.081 0.000 1.306 94 W CB -0.018 29.418 29.460 -0.040 0.000 1.110 94 W HN 0.208 nan 8.180 nan 0.000 0.606 95 D N 0.124 120.629 120.400 0.176 0.000 2.183 95 D HA -0.093 4.547 4.640 0.001 0.000 0.203 95 D C 2.206 178.567 176.300 0.102 0.000 0.969 95 D CA 1.425 55.516 54.000 0.151 0.000 0.842 95 D CB -0.434 40.458 40.800 0.154 0.000 0.957 95 D HN 0.120 nan 8.370 nan 0.000 0.484 96 A N 0.520 123.338 122.820 -0.004 0.000 2.067 96 A HA -0.067 4.254 4.320 0.001 0.000 0.219 96 A C 1.934 179.505 177.584 -0.020 0.000 1.158 96 A CA 1.149 53.107 52.037 -0.131 0.000 0.661 96 A CB -0.122 18.567 19.000 -0.518 0.000 0.801 96 A HN 0.218 nan 8.150 nan 0.000 0.452 97 V N -3.365 116.567 119.914 0.030 0.000 3.121 97 V HA 0.414 4.535 4.120 0.001 0.000 0.344 97 V C 0.304 176.499 176.094 0.167 0.000 1.390 97 V CA -0.471 61.873 62.300 0.073 0.000 1.177 97 V CB -0.700 31.104 31.823 -0.031 0.000 1.163 97 V HN 0.359 nan 8.190 nan 0.000 0.484 98 R N 0.925 121.537 120.500 0.186 0.000 2.265 98 R HA 0.496 4.837 4.340 0.001 0.000 0.319 98 R C -1.740 174.708 176.300 0.247 0.000 1.006 98 R CA -0.727 55.484 56.100 0.186 0.000 0.880 98 R CB 1.344 31.730 30.300 0.143 0.000 1.077 98 R HN 0.536 nan 8.270 nan 0.000 0.454 99 Y N 5.414 125.775 120.300 0.102 0.000 2.332 99 Y HA 0.200 4.750 4.550 0.001 0.000 0.326 99 Y C -0.561 175.381 175.900 0.070 0.000 0.978 99 Y CA -0.844 57.315 58.100 0.098 0.000 1.205 99 Y CB 0.967 39.493 38.460 0.110 0.000 1.131 99 Y HN 0.810 nan 8.280 nan 0.000 0.462 100 N N 4.375 122.812 118.700 -0.437 0.000 2.735 100 N HA -0.199 4.541 4.740 0.001 0.000 0.248 100 N C 0.935 176.380 175.510 -0.108 0.000 1.083 100 N CA 1.640 54.498 53.050 -0.320 0.000 0.703 100 N CB -1.176 37.078 38.487 -0.387 0.000 1.005 100 N HN 1.412 nan 8.380 nan 0.000 0.550 101 G N -1.801 106.971 108.800 -0.046 0.000 2.184 101 G HA2 -0.356 3.605 3.960 0.001 0.000 0.264 101 G HA3 -0.356 3.605 3.960 0.001 0.000 0.264 101 G C 0.077 174.987 174.900 0.016 0.000 0.975 101 G CA 0.945 46.042 45.100 -0.005 0.000 0.642 101 G HN 0.349 nan 8.290 nan 0.000 0.536 102 K N 0.281 120.704 120.400 0.039 0.000 2.130 102 K HA 0.630 4.950 4.320 0.001 0.000 0.268 102 K C 0.685 177.335 176.600 0.084 0.000 0.983 102 K CA -0.780 55.540 56.287 0.054 0.000 0.893 102 K CB 1.289 33.837 32.500 0.081 0.000 1.066 102 K HN 0.262 nan 8.250 nan 0.000 0.450 103 L N 4.203 125.453 121.223 0.045 0.000 2.331 103 L HA 0.299 4.640 4.340 0.001 0.000 0.278 103 L C 1.361 178.279 176.870 0.079 0.000 1.106 103 L CA -0.059 54.822 54.840 0.069 0.000 0.824 103 L CB 0.277 42.339 42.059 0.004 0.000 1.142 103 L HN 0.623 nan 8.230 nan 0.000 0.443 104 I N -0.037 120.610 120.570 0.130 0.000 4.050 104 I HA 0.665 4.836 4.170 0.001 0.000 0.327 104 I C 0.178 176.403 176.117 0.180 0.000 1.473 104 I CA -0.222 61.172 61.300 0.157 0.000 1.124 104 I CB 0.521 38.660 38.000 0.231 0.000 1.129 104 I HN 0.521 nan 8.210 nan 0.000 0.428 105 A N 0.292 123.148 122.820 0.059 0.000 2.586 105 A HA 0.668 4.989 4.320 0.001 0.000 0.291 105 A C -2.127 175.373 177.584 -0.140 0.000 1.062 105 A CA -0.439 51.591 52.037 -0.010 0.000 0.666 105 A CB 0.660 19.562 19.000 -0.163 0.000 1.281 105 A HN 0.182 nan 8.150 nan 0.000 0.421 106 Y N 1.057 121.348 120.300 -0.015 0.000 2.326 106 Y HA 0.475 5.026 4.550 0.001 0.000 0.337 106 Y C -2.080 173.689 175.900 -0.218 0.000 1.023 106 Y CA -1.839 56.237 58.100 -0.040 0.000 1.143 106 Y CB 1.144 39.606 38.460 0.003 0.000 1.183 106 Y HN 0.400 nan 8.280 nan 0.000 0.485 107 P HA 0.129 nan 4.420 nan 0.000 0.275 107 P C -0.038 177.177 177.300 -0.142 0.000 1.227 107 P CA 0.096 63.026 63.100 -0.283 0.000 0.781 107 P CB 1.389 32.795 31.700 -0.490 0.000 0.906 108 I N 0.290 120.827 120.570 -0.056 0.000 3.739 108 I HA 0.397 4.567 4.170 0.001 0.000 0.272 108 I C 0.868 177.010 176.117 0.042 0.000 1.167 108 I CA 0.227 61.552 61.300 0.041 0.000 1.386 108 I CB -0.844 37.260 38.000 0.172 0.000 1.490 108 I HN 0.310 nan 8.210 nan 0.000 0.452 109 A N 0.778 123.623 122.820 0.041 0.000 2.606 109 A HA 0.698 5.019 4.320 0.001 0.000 0.293 109 A C -1.350 176.276 177.584 0.069 0.000 1.082 109 A CA -0.364 51.714 52.037 0.069 0.000 0.685 109 A CB 1.799 20.858 19.000 0.098 0.000 1.284 109 A HN -0.147 nan 8.150 nan 0.000 0.408 110 V N 1.737 121.708 119.914 0.096 0.000 2.370 110 V HA 0.413 4.534 4.120 0.001 0.000 0.283 110 V C -0.235 175.945 176.094 0.143 0.000 1.023 110 V CA -0.298 62.083 62.300 0.135 0.000 0.857 110 V CB 1.084 33.016 31.823 0.182 0.000 0.985 110 V HN 0.885 nan 8.190 nan 0.000 0.443 111 E N 3.268 123.578 120.200 0.182 0.000 2.179 111 E HA 0.817 5.168 4.350 0.001 0.000 0.275 111 E C -0.443 176.296 176.600 0.231 0.000 0.945 111 E CA -0.608 55.921 56.400 0.215 0.000 0.792 111 E CB 2.341 32.245 29.700 0.339 0.000 1.125 111 E HN 0.807 nan 8.360 nan 0.000 0.397 112 A N 3.021 125.936 122.820 0.157 0.000 2.515 112 A HA 0.513 4.833 4.320 0.001 0.000 0.298 112 A C -0.995 176.617 177.584 0.046 0.000 1.059 112 A CA -0.729 51.387 52.037 0.132 0.000 0.698 112 A CB 0.915 19.976 19.000 0.102 0.000 1.289 112 A HN 0.566 nan 8.150 nan 0.000 0.404 113 L N 1.468 122.687 121.223 -0.007 0.000 2.417 113 L HA 0.489 4.830 4.340 0.001 0.000 0.268 113 L C 0.465 177.321 176.870 -0.024 0.000 1.158 113 L CA 0.076 54.878 54.840 -0.063 0.000 0.819 113 L CB 1.384 43.353 42.059 -0.150 0.000 1.112 113 L HN 0.765 nan 8.230 nan 0.000 0.458 114 S N 1.783 117.477 115.700 -0.009 0.000 2.667 114 S HA 0.540 5.010 4.470 0.001 0.000 0.292 114 S C -1.044 173.544 174.600 -0.021 0.000 1.126 114 S CA -0.652 57.556 58.200 0.013 0.000 0.881 114 S CB 2.049 65.298 63.200 0.081 0.000 1.132 114 S HN 0.371 nan 8.310 nan 0.000 0.492 115 L N 2.248 123.450 121.223 -0.034 0.000 2.281 115 L HA 0.548 4.889 4.340 0.001 0.000 0.285 115 L C -1.233 175.658 176.870 0.035 0.000 1.074 115 L CA 0.187 54.991 54.840 -0.060 0.000 0.817 115 L CB -0.144 41.845 42.059 -0.117 0.000 1.168 115 L HN 0.529 nan 8.230 nan 0.000 0.434 116 I N 6.592 127.153 120.570 -0.014 0.000 2.354 116 I HA 0.352 4.523 4.170 0.001 0.000 0.292 116 I C -0.903 175.269 176.117 0.091 0.000 0.989 116 I CA -0.725 60.560 61.300 -0.024 0.000 1.188 116 I CB 0.988 38.831 38.000 -0.263 0.000 1.342 116 I HN 0.629 nan 8.210 nan 0.000 0.457 117 Y N 4.277 124.664 120.300 0.146 0.000 2.581 117 Y HA 0.520 5.071 4.550 0.002 0.000 0.345 117 Y C -0.755 175.389 175.900 0.407 0.000 1.036 117 Y CA -1.627 56.639 58.100 0.276 0.000 1.042 117 Y CB 0.878 39.399 38.460 0.103 0.000 1.289 117 Y HN 0.446 nan 8.280 nan 0.000 0.471 118 N N 2.397 121.274 118.700 0.296 0.000 2.437 118 N HA 0.156 4.897 4.740 0.001 0.000 0.243 118 N C -0.004 175.520 175.510 0.024 0.000 1.041 118 N CA -0.171 52.885 53.050 0.009 0.000 0.940 118 N CB 0.954 39.334 38.487 -0.178 0.000 1.133 118 N HN 0.883 nan 8.380 nan 0.000 0.506 119 K N 1.716 122.057 120.400 -0.098 0.000 2.209 119 K HA -0.106 4.215 4.320 0.001 0.000 0.204 119 K C 0.334 176.951 176.600 0.028 0.000 1.048 119 K CA 1.117 57.404 56.287 -0.000 0.000 0.940 119 K CB 0.347 32.804 32.500 -0.070 0.000 0.729 119 K HN 0.487 nan 8.250 nan 0.000 0.451 120 D N 0.459 120.850 120.400 -0.014 0.000 2.194 120 D HA -0.087 4.554 4.640 0.001 0.000 0.204 120 D C 1.582 177.884 176.300 0.003 0.000 0.964 120 D CA 0.717 54.709 54.000 -0.013 0.000 0.846 120 D CB 0.108 40.886 40.800 -0.037 0.000 0.962 120 D HN 0.026 nan 8.370 nan 0.000 0.490 121 L N -0.597 120.633 121.223 0.011 0.000 2.354 121 L HA 0.275 4.616 4.340 0.001 0.000 0.212 121 L C 0.009 176.915 176.870 0.059 0.000 1.091 121 L CA 0.675 55.529 54.840 0.024 0.000 0.828 121 L CB 0.343 42.404 42.059 0.003 0.000 0.973 121 L HN -0.095 nan 8.230 nan 0.000 0.461 122 L N -0.808 120.482 121.223 0.111 0.000 2.564 122 L HA 0.373 4.714 4.340 0.001 0.000 0.259 122 L C -2.155 174.837 176.870 0.204 0.000 1.101 122 L CA -0.726 54.192 54.840 0.131 0.000 0.900 122 L CB 1.440 43.585 42.059 0.144 0.000 1.110 122 L HN -0.176 nan 8.230 nan 0.000 0.468 123 P HA -0.026 nan 4.420 nan 0.000 0.216 123 P C -0.515 176.833 177.300 0.081 0.000 1.150 123 P CA 1.183 64.362 63.100 0.131 0.000 0.837 123 P CB 0.218 31.952 31.700 0.056 0.000 0.786 124 N N -0.028 118.663 118.700 -0.015 0.000 2.476 124 N HA 0.233 4.974 4.740 0.001 0.000 0.257 124 N C -2.566 172.803 175.510 -0.236 0.000 0.970 124 N CA -1.824 51.155 53.050 -0.118 0.000 0.938 124 N CB 0.488 38.925 38.487 -0.083 0.000 1.144 124 N HN 0.116 nan 8.380 nan 0.000 0.500 125 P HA 0.234 nan 4.420 nan 0.000 0.272 125 P C -2.586 174.532 177.300 -0.304 0.000 1.230 125 P CA -0.944 61.838 63.100 -0.530 0.000 0.788 125 P CB 0.056 31.145 31.700 -1.018 0.000 0.949 126 P HA 0.161 nan 4.420 nan 0.000 0.275 126 P C 0.223 177.405 177.300 -0.198 0.000 1.228 126 P CA -0.135 62.856 63.100 -0.180 0.000 0.786 126 P CB 0.744 32.351 31.700 -0.156 0.000 0.927 127 K N -0.082 120.230 120.400 -0.148 0.000 2.323 127 K HA 0.118 4.439 4.320 0.001 0.000 0.197 127 K C 0.983 177.515 176.600 -0.114 0.000 1.043 127 K CA 0.798 57.008 56.287 -0.129 0.000 0.997 127 K CB -0.397 32.048 32.500 -0.091 0.000 0.807 127 K HN 0.676 nan 8.250 nan 0.000 0.497 128 T N -4.039 110.454 114.554 -0.102 0.000 2.900 128 T HA 0.292 4.642 4.350 0.001 0.000 0.295 128 T C 0.377 175.051 174.700 -0.043 0.000 1.044 128 T CA -0.844 61.233 62.100 -0.039 0.000 0.995 128 T CB 0.899 69.770 68.868 0.005 0.000 1.072 128 T HN 0.136 nan 8.240 nan 0.000 0.473 129 W N 1.040 122.317 121.300 -0.038 0.000 2.388 129 W HA 0.084 4.745 4.660 0.002 0.000 0.294 129 W C 2.087 178.657 176.519 0.084 0.000 1.212 129 W CA 0.912 58.242 57.345 -0.025 0.000 1.271 129 W CB -0.082 29.235 29.460 -0.238 0.000 1.126 129 W HN 0.814 nan 8.180 nan 0.000 0.535 130 E N 0.207 120.551 120.200 0.239 0.000 2.267 130 E HA -0.223 4.127 4.350 0.001 0.000 0.197 130 E C 1.640 178.371 176.600 0.218 0.000 0.998 130 E CA 1.631 58.187 56.400 0.260 0.000 0.830 130 E CB -0.472 29.307 29.700 0.132 0.000 0.751 130 E HN 0.514 nan 8.360 nan 0.000 0.491 131 E N 0.083 120.360 120.200 0.129 0.000 2.479 131 E HA 0.043 4.394 4.350 0.001 0.000 0.193 131 E C 1.525 178.157 176.600 0.053 0.000 1.049 131 E CA 0.026 56.467 56.400 0.068 0.000 0.870 131 E CB -0.042 29.668 29.700 0.018 0.000 0.944 131 E HN 0.273 nan 8.360 nan 0.000 0.492 132 I N 1.690 122.326 120.570 0.110 0.000 2.315 132 I HA -0.124 4.047 4.170 0.001 0.000 0.248 132 I C -0.567 175.520 176.117 -0.050 0.000 1.117 132 I CA 0.697 62.035 61.300 0.064 0.000 1.404 132 I CB -0.974 37.121 38.000 0.158 0.000 1.071 132 I HN 0.101 nan 8.210 nan 0.000 0.419 133 P HA -0.128 nan 4.420 nan 0.000 0.217 133 P C 1.427 178.549 177.300 -0.297 0.000 1.150 133 P CA 1.531 64.321 63.100 -0.516 0.000 0.832 133 P CB 0.023 31.524 31.700 -0.332 0.000 0.787 134 A N -0.812 121.955 122.820 -0.087 0.000 1.929 134 A HA -0.112 4.209 4.320 0.001 0.000 0.216 134 A C 2.129 179.708 177.584 -0.009 0.000 1.176 134 A CA 1.095 53.122 52.037 -0.017 0.000 0.628 134 A CB -1.596 17.409 19.000 0.008 0.000 0.816 134 A HN 0.144 nan 8.150 nan 0.000 0.444 135 L N 0.157 121.369 121.223 -0.019 0.000 2.056 135 L HA -0.153 4.187 4.340 0.001 0.000 0.207 135 L C 1.982 178.862 176.870 0.017 0.000 1.078 135 L CA 2.576 57.415 54.840 -0.001 0.000 0.749 135 L CB -0.447 41.609 42.059 -0.005 0.000 0.901 135 L HN 0.491 nan 8.230 nan 0.000 0.433 136 D N -0.590 119.814 120.400 0.007 0.000 2.117 136 D HA -0.269 4.371 4.640 0.001 0.000 0.197 136 D C 2.201 178.574 176.300 0.122 0.000 0.987 136 D CA 1.768 55.819 54.000 0.085 0.000 0.829 136 D CB -0.040 40.854 40.800 0.156 0.000 0.961 136 D HN 0.527 nan 8.370 nan 0.000 0.460 137 K N 0.539 121.009 120.400 0.117 0.000 2.063 137 K HA -0.200 4.121 4.320 0.001 0.000 0.208 137 K C 1.876 178.517 176.600 0.069 0.000 1.048 137 K CA 1.667 58.025 56.287 0.118 0.000 0.928 137 K CB -0.491 32.080 32.500 0.118 0.000 0.713 137 K HN 0.286 nan 8.250 nan 0.000 0.442 138 E N 1.308 121.538 120.200 0.049 0.000 2.107 138 E HA -0.130 4.221 4.350 0.001 0.000 0.191 138 E C 2.258 178.880 176.600 0.037 0.000 0.982 138 E CA 1.035 57.457 56.400 0.036 0.000 0.809 138 E CB -0.371 29.344 29.700 0.026 0.000 0.756 138 E HN 0.311 nan 8.360 nan 0.000 0.459 139 L N 0.935 122.184 121.223 0.043 0.000 2.109 139 L HA -0.100 4.240 4.340 0.001 0.000 0.207 139 L C 2.452 179.347 176.870 0.041 0.000 1.086 139 L CA 0.773 55.637 54.840 0.040 0.000 0.760 139 L CB -0.283 41.804 42.059 0.047 0.000 0.910 139 L HN -0.045 nan 8.230 nan 0.000 0.437 140 K N 0.511 120.943 120.400 0.053 0.000 2.103 140 K HA -0.130 4.191 4.320 0.001 0.000 0.207 140 K C 2.145 178.764 176.600 0.032 0.000 1.048 140 K CA 1.544 57.859 56.287 0.047 0.000 0.930 140 K CB -0.583 31.952 32.500 0.059 0.000 0.716 140 K HN 0.300 nan 8.250 nan 0.000 0.444 141 A N 1.265 124.103 122.820 0.031 0.000 2.070 141 A HA -0.149 4.172 4.320 0.001 0.000 0.220 141 A C 1.918 179.512 177.584 0.017 0.000 1.159 141 A CA 1.553 53.604 52.037 0.023 0.000 0.656 141 A CB -0.215 18.799 19.000 0.023 0.000 0.800 141 A HN 0.310 nan 8.150 nan 0.000 0.453 142 K N -1.250 119.161 120.400 0.018 0.000 2.387 142 K HA 0.278 4.599 4.320 0.001 0.000 0.203 142 K C 0.889 177.495 176.600 0.011 0.000 1.030 142 K CA 0.765 57.059 56.287 0.012 0.000 1.099 142 K CB -0.207 32.301 32.500 0.013 0.000 0.863 142 K HN 0.684 nan 8.250 nan 0.000 0.529 143 G N 2.111 110.919 108.800 0.014 0.000 2.162 143 G HA2 -0.280 3.681 3.960 0.001 0.000 0.260 143 G HA3 -0.280 3.681 3.960 0.001 0.000 0.260 143 G C -0.259 174.650 174.900 0.016 0.000 0.976 143 G CA 0.827 45.935 45.100 0.013 0.000 0.655 143 G HN 0.452 nan 8.290 nan 0.000 0.533 144 K N 0.001 120.414 120.400 0.021 0.000 2.288 144 K HA 0.791 5.111 4.320 0.001 0.000 0.234 144 K C 0.192 176.819 176.600 0.046 0.000 1.037 144 K CA -0.099 56.204 56.287 0.026 0.000 0.914 144 K CB 1.588 34.099 32.500 0.019 0.000 1.197 144 K HN 0.617 nan 8.250 nan 0.000 0.471 145 S N -1.570 114.166 115.700 0.059 0.000 2.600 145 S HA 0.562 5.033 4.470 0.001 0.000 0.300 145 S C 0.574 175.232 174.600 0.096 0.000 1.087 145 S CA -0.497 57.754 58.200 0.084 0.000 0.965 145 S CB 1.770 65.023 63.200 0.088 0.000 1.089 145 S HN 0.676 nan 8.310 nan 0.000 0.496 146 A N 0.440 123.325 122.820 0.108 0.000 1.903 146 A HA 0.515 4.835 4.320 0.001 0.000 0.213 146 A C 0.490 178.151 177.584 0.128 0.000 1.185 146 A CA 0.841 52.937 52.037 0.099 0.000 0.628 146 A CB -0.550 18.496 19.000 0.076 0.000 0.830 146 A HN 1.161 nan 8.150 nan 0.000 0.446 147 L N -0.985 120.331 121.223 0.156 0.000 2.513 147 L HA 0.646 4.987 4.340 0.001 0.000 0.261 147 L C -1.551 175.458 176.870 0.231 0.000 0.945 147 L CA -0.229 54.730 54.840 0.198 0.000 0.848 147 L CB 1.779 43.957 42.059 0.198 0.000 1.334 147 L HN 0.249 nan 8.230 nan 0.000 0.407 148 M N 5.941 125.686 119.600 0.242 0.000 2.326 148 M HA 0.601 5.082 4.480 0.001 0.000 0.292 148 M C -1.514 174.948 176.300 0.270 0.000 1.081 148 M CA -0.388 55.027 55.300 0.191 0.000 0.919 148 M CB 2.036 34.700 32.600 0.107 0.000 1.634 148 M HN 0.627 nan 8.290 nan 0.000 0.451 149 F N 0.131 120.090 119.950 0.015 0.000 2.686 149 F HA 0.549 5.077 4.527 0.000 0.000 0.311 149 F C -0.585 175.160 175.800 -0.093 0.000 1.128 149 F CA -1.285 56.687 58.000 -0.046 0.000 0.946 149 F CB 0.792 39.830 39.000 0.064 0.000 1.336 149 F HN 0.508 nan 8.300 nan 0.000 0.457 150 N N 1.824 120.423 118.700 -0.168 0.000 2.417 150 N HA 0.018 4.758 4.740 0.001 0.000 0.272 150 N C 0.200 175.597 175.510 -0.189 0.000 1.304 150 N CA 0.148 53.007 53.050 -0.319 0.000 0.906 150 N CB 0.583 38.629 38.487 -0.734 0.000 1.135 150 N HN 0.757 nan 8.380 nan 0.000 0.483 151 L N 3.018 124.114 121.223 -0.211 0.000 2.567 151 L HA 0.174 4.514 4.340 0.001 0.000 0.225 151 L C 1.726 178.607 176.870 0.018 0.000 1.119 151 L CA 0.763 55.524 54.840 -0.132 0.000 0.871 151 L CB -0.308 41.618 42.059 -0.222 0.000 1.036 151 L HN 0.552 nan 8.230 nan 0.000 0.459 152 Q N -0.447 119.375 119.800 0.037 0.000 2.331 152 Q HA 0.101 4.441 4.340 0.001 0.000 0.203 152 Q C 0.131 176.211 176.000 0.133 0.000 0.944 152 Q CA 0.470 56.315 55.803 0.070 0.000 0.892 152 Q CB 0.430 29.197 28.738 0.048 0.000 0.983 152 Q HN 0.296 nan 8.270 nan 0.000 0.482 153 E N 1.100 121.432 120.200 0.221 0.000 2.165 153 E HA 0.173 4.523 4.350 0.001 0.000 0.266 153 E C -1.802 175.035 176.600 0.395 0.000 0.889 153 E CA -2.106 54.472 56.400 0.296 0.000 0.756 153 E CB 1.946 31.902 29.700 0.428 0.000 1.131 153 E HN -0.091 nan 8.360 nan 0.000 0.411 154 P HA -0.190 nan 4.420 nan 0.000 0.221 154 P C 1.320 178.940 177.300 0.533 0.000 1.145 154 P CA 0.862 64.206 63.100 0.406 0.000 0.795 154 P CB 0.176 32.116 31.700 0.400 0.000 0.775 155 Y N 0.529 120.905 120.300 0.128 0.000 2.193 155 Y HA -0.214 4.336 4.550 0.001 0.000 0.285 155 Y C 1.965 177.949 175.900 0.141 0.000 1.166 155 Y CA 1.651 59.769 58.100 0.030 0.000 1.181 155 Y CB -1.042 37.200 38.460 -0.364 0.000 0.976 155 Y HN -0.222 nan 8.280 nan 0.000 0.520 156 F N -0.648 119.542 119.950 0.401 0.000 2.293 156 F HA -0.092 4.436 4.527 0.001 0.000 0.297 156 F C 2.610 178.642 175.800 0.386 0.000 1.089 156 F CA 1.573 59.789 58.000 0.360 0.000 1.377 156 F CB -0.865 38.463 39.000 0.546 0.000 1.051 156 F HN 0.107 nan 8.300 nan 0.000 0.511 157 T N -3.212 111.700 114.554 0.595 0.000 3.054 157 T HA -0.176 4.175 4.350 0.001 0.000 0.259 157 T C 1.917 176.797 174.700 0.300 0.000 1.092 157 T CA 0.194 62.565 62.100 0.452 0.000 1.121 157 T CB -0.810 68.283 68.868 0.375 0.000 0.912 157 T HN 0.508 nan 8.240 nan 0.000 0.489 158 W N 2.981 124.402 121.300 0.202 0.000 2.321 158 W HA -0.082 4.579 4.660 0.001 0.000 0.306 158 W C -1.611 174.910 176.519 0.004 0.000 1.217 158 W CA 1.227 58.653 57.345 0.136 0.000 1.257 158 W CB -1.092 28.552 29.460 0.307 0.000 1.145 158 W HN 0.300 nan 8.180 nan 0.000 0.509 159 P HA -0.231 nan 4.420 nan 0.000 0.217 159 P C 2.038 179.181 177.300 -0.261 0.000 1.148 159 P CA 1.659 64.668 63.100 -0.151 0.000 0.828 159 P CB -0.507 31.191 31.700 -0.004 0.000 0.783 160 L N -1.351 119.685 121.223 -0.312 0.000 2.095 160 L HA -0.048 4.293 4.340 0.001 0.000 0.204 160 L C 2.246 178.776 176.870 -0.567 0.000 1.080 160 L CA 1.314 55.810 54.840 -0.572 0.000 0.759 160 L CB -0.505 41.063 42.059 -0.818 0.000 0.914 160 L HN -0.098 nan 8.230 nan 0.000 0.439 161 I N 0.093 120.347 120.570 -0.527 0.000 2.286 161 I HA -0.258 3.913 4.170 0.001 0.000 0.248 161 I C 2.623 178.339 176.117 -0.670 0.000 1.115 161 I CA 1.227 62.197 61.300 -0.550 0.000 1.392 161 I CB -0.300 37.379 38.000 -0.534 0.000 1.065 161 I HN 0.255 nan 8.210 nan 0.000 0.418 162 A N 0.370 122.631 122.820 -0.932 0.000 2.016 162 A HA 0.066 4.386 4.320 0.001 0.000 0.217 162 A C 2.518 179.906 177.584 -0.328 0.000 1.162 162 A CA 1.122 52.711 52.037 -0.746 0.000 0.662 162 A CB -0.566 17.880 19.000 -0.924 0.000 0.812 162 A HN 0.380 nan 8.150 nan 0.000 0.450 163 A N 0.319 122.985 122.820 -0.257 0.000 1.884 163 A HA -0.271 4.050 4.320 0.001 0.000 0.219 163 A C 1.736 179.312 177.584 -0.013 0.000 1.197 163 A CA 2.234 54.227 52.037 -0.074 0.000 0.637 163 A CB -0.639 18.375 19.000 0.023 0.000 0.827 163 A HN 0.418 nan 8.150 nan 0.000 0.450 164 D N -2.447 117.973 120.400 0.033 0.000 2.319 164 D HA 0.344 4.984 4.640 0.001 0.000 0.230 164 D C 0.959 177.255 176.300 -0.006 0.000 1.094 164 D CA 1.125 55.135 54.000 0.017 0.000 0.856 164 D CB -0.022 40.812 40.800 0.057 0.000 0.915 164 D HN 0.571 nan 8.370 nan 0.000 0.517 165 G N -1.329 107.458 108.800 -0.022 0.000 2.318 165 G HA2 -0.093 3.867 3.960 0.001 0.000 0.172 165 G HA3 -0.093 3.867 3.960 0.001 0.000 0.172 165 G C 0.732 175.666 174.900 0.057 0.000 1.002 165 G CA -0.231 44.888 45.100 0.033 0.000 0.697 165 G HN 0.523 nan 8.290 nan 0.000 0.483 166 G N 0.169 108.917 108.800 -0.086 0.000 2.527 166 G HA2 0.671 4.631 3.960 0.001 0.000 0.248 166 G HA3 0.671 4.631 3.960 0.001 0.000 0.248 166 G C -0.287 174.650 174.900 0.061 0.000 1.231 166 G CA 0.446 45.468 45.100 -0.129 0.000 0.838 166 G HN 1.487 nan 8.290 nan 0.000 0.570 167 Y N -2.089 118.307 120.300 0.161 0.000 2.638 167 Y HA 0.728 5.279 4.550 0.001 0.000 0.335 167 Y C 0.605 176.667 175.900 0.270 0.000 1.155 167 Y CA -0.778 57.484 58.100 0.270 0.000 1.046 167 Y CB 0.870 39.419 38.460 0.147 0.000 1.303 167 Y HN 0.673 nan 8.280 nan 0.000 0.460 168 A N 1.122 124.070 122.820 0.214 0.000 1.908 168 A HA 0.443 4.763 4.320 0.001 0.000 0.217 168 A C -0.517 176.768 177.584 -0.498 0.000 1.378 168 A CA 0.838 52.532 52.037 -0.572 0.000 0.613 168 A CB -0.345 17.880 19.000 -1.291 0.000 1.053 168 A HN 0.548 nan 8.150 nan 0.000 0.484 169 F N -0.611 119.438 119.950 0.165 0.000 2.529 169 F HA 0.543 5.071 4.527 0.001 0.000 0.320 169 F C -0.033 176.018 175.800 0.419 0.000 1.118 169 F CA -1.103 57.053 58.000 0.259 0.000 0.915 169 F CB 1.744 40.776 39.000 0.055 0.000 1.161 169 F HN 0.037 nan 8.300 nan 0.000 0.445 170 K N 2.210 122.914 120.400 0.506 0.000 2.368 170 K HA 0.081 4.402 4.320 0.001 0.000 0.282 170 K C -1.298 175.471 176.600 0.281 0.000 1.035 170 K CA -0.001 56.409 56.287 0.206 0.000 0.973 170 K CB 0.087 32.642 32.500 0.090 0.000 0.957 170 K HN 0.577 nan 8.250 nan 0.000 0.474 171 Y N 3.866 124.204 120.300 0.064 0.000 2.556 171 Y HA 0.129 4.680 4.550 0.001 0.000 0.352 171 Y C 0.700 176.516 175.900 -0.141 0.000 1.006 171 Y CA 0.014 57.990 58.100 -0.207 0.000 1.277 171 Y CB 0.819 39.126 38.460 -0.255 0.000 1.136 171 Y HN 0.913 nan 8.280 nan 0.000 0.523 172 E N 3.092 123.056 120.200 -0.394 0.000 2.110 172 E HA 0.008 4.358 4.350 0.001 0.000 0.194 172 E C 0.700 177.179 176.600 -0.202 0.000 0.944 172 E CA 1.508 57.804 56.400 -0.174 0.000 0.899 172 E CB 0.104 29.743 29.700 -0.103 0.000 0.907 172 E HN 0.750 nan 8.360 nan 0.000 0.473 173 N N -1.096 117.428 118.700 -0.294 0.000 2.333 173 N HA 0.235 4.975 4.740 0.001 0.000 0.183 173 N C 0.597 176.002 175.510 -0.175 0.000 1.030 173 N CA 1.408 54.358 53.050 -0.166 0.000 0.867 173 N CB 0.601 39.017 38.487 -0.119 0.000 1.027 173 N HN 0.257 nan 8.380 nan 0.000 0.435 174 G N -1.177 107.370 108.800 -0.420 0.000 5.181 174 G HA2 0.068 4.029 3.960 0.001 0.000 0.208 174 G HA3 0.068 4.029 3.960 0.001 0.000 0.208 174 G C -0.608 174.000 174.900 -0.487 0.000 0.786 174 G CA -0.340 44.591 45.100 -0.281 0.000 0.803 174 G HN -0.129 nan 8.290 nan 0.000 0.404 175 K N 0.564 120.503 120.400 -0.769 0.000 2.371 175 K HA 0.516 4.837 4.320 0.001 0.000 0.251 175 K C -1.377 174.766 176.600 -0.763 0.000 0.934 175 K CA -0.740 55.222 56.287 -0.542 0.000 0.798 175 K CB 2.102 34.423 32.500 -0.298 0.000 1.204 175 K HN 0.091 nan 8.250 nan 0.000 0.427 176 Y N 0.959 121.075 120.300 -0.306 0.000 2.313 176 Y HA 0.063 4.614 4.550 0.001 0.000 0.332 176 Y C 0.697 176.527 175.900 -0.117 0.000 1.071 176 Y CA -0.233 57.769 58.100 -0.162 0.000 1.169 176 Y CB 0.855 39.268 38.460 -0.078 0.000 1.192 176 Y HN 0.417 nan 8.280 nan 0.000 0.487 177 D N 4.324 124.802 120.400 0.130 0.000 2.339 177 D HA 0.062 4.703 4.640 0.001 0.000 0.241 177 D C 0.797 177.216 176.300 0.198 0.000 1.183 177 D CA -0.207 53.860 54.000 0.112 0.000 0.859 177 D CB 0.650 41.512 40.800 0.103 0.000 1.067 177 D HN 0.666 nan 8.370 nan 0.000 0.484 178 I N 1.030 121.658 120.570 0.095 0.000 3.291 178 I HA 0.055 4.226 4.170 0.001 0.000 0.279 178 I C 1.091 177.363 176.117 0.260 0.000 1.294 178 I CA 0.383 61.740 61.300 0.095 0.000 1.428 178 I CB 0.161 38.080 38.000 -0.136 0.000 1.070 178 I HN -0.048 nan 8.210 nan 0.000 0.478 179 K N 0.643 121.164 120.400 0.202 0.000 2.353 179 K HA 0.184 4.505 4.320 0.001 0.000 0.195 179 K C -0.090 176.630 176.600 0.199 0.000 1.031 179 K CA 0.285 56.677 56.287 0.176 0.000 1.079 179 K CB -0.070 32.498 32.500 0.114 0.000 0.857 179 K HN 0.305 nan 8.250 nan 0.000 0.535 180 D N 1.296 121.851 120.400 0.259 0.000 2.472 180 D HA 0.152 4.792 4.640 0.001 0.000 0.234 180 D C -0.999 175.517 176.300 0.359 0.000 1.088 180 D CA -0.431 53.734 54.000 0.275 0.000 0.882 180 D CB 0.562 41.515 40.800 0.255 0.000 1.037 180 D HN -0.309 nan 8.370 nan 0.000 0.520 181 V N 2.471 122.494 119.914 0.182 0.000 2.483 181 V HA 0.662 4.782 4.120 0.001 0.000 0.295 181 V C 1.283 177.163 176.094 -0.357 0.000 1.035 181 V CA -0.734 61.527 62.300 -0.065 0.000 0.896 181 V CB 1.956 33.728 31.823 -0.085 0.000 0.986 181 V HN 0.627 nan 8.190 nan 0.000 0.447 182 G N 1.749 110.011 108.800 -0.897 0.000 3.936 182 G HA2 0.289 4.249 3.960 0.001 0.000 0.296 182 G HA3 0.289 4.249 3.960 0.001 0.000 0.296 182 G C 0.772 175.412 174.900 -0.433 0.000 1.121 182 G CA 0.530 44.891 45.100 -1.232 0.000 0.899 182 G HN 0.796 nan 8.290 nan 0.000 0.542 183 V N -3.122 116.685 119.914 -0.178 0.000 3.235 183 V HA 0.201 4.322 4.120 0.001 0.000 0.259 183 V C 1.037 177.120 176.094 -0.017 0.000 1.133 183 V CA 1.499 63.808 62.300 0.015 0.000 1.128 183 V CB 0.557 32.443 31.823 0.106 0.000 0.757 183 V HN 0.154 nan 8.190 nan 0.000 0.469 184 D N 1.461 121.828 120.400 -0.056 0.000 2.593 184 D HA 0.152 4.792 4.640 0.001 0.000 0.241 184 D C 0.438 176.720 176.300 -0.029 0.000 1.257 184 D CA -0.254 53.730 54.000 -0.027 0.000 0.828 184 D CB -0.171 40.622 40.800 -0.011 0.000 1.049 184 D HN 0.748 nan 8.370 nan 0.000 0.490 185 N N -0.481 118.190 118.700 -0.049 0.000 2.413 185 N HA 0.260 5.001 4.740 0.001 0.000 0.266 185 N C 1.270 176.776 175.510 -0.006 0.000 1.238 185 N CA 0.050 53.088 53.050 -0.020 0.000 0.972 185 N CB 0.511 38.984 38.487 -0.023 0.000 1.210 185 N HN -0.132 nan 8.380 nan 0.000 0.547 186 A N -0.211 122.615 122.820 0.010 0.000 1.933 186 A HA 0.011 4.332 4.320 0.001 0.000 0.218 186 A C 1.992 179.585 177.584 0.015 0.000 1.175 186 A CA 1.948 53.993 52.037 0.014 0.000 0.628 186 A CB -1.635 17.374 19.000 0.016 0.000 0.814 186 A HN 0.820 nan 8.150 nan 0.000 0.444 187 G N -0.379 108.427 108.800 0.010 0.000 2.480 187 G HA2 -0.036 3.925 3.960 0.001 0.000 0.216 187 G HA3 -0.036 3.925 3.960 0.001 0.000 0.216 187 G C 1.817 176.705 174.900 -0.021 0.000 1.200 187 G CA 1.666 46.769 45.100 0.006 0.000 0.782 187 G HN 0.836 nan 8.290 nan 0.000 0.554 188 A N 0.686 123.468 122.820 -0.062 0.000 1.908 188 A HA -0.053 4.268 4.320 0.001 0.000 0.218 188 A C 2.328 179.881 177.584 -0.051 0.000 1.181 188 A CA 2.141 54.118 52.037 -0.100 0.000 0.627 188 A CB -0.380 18.571 19.000 -0.082 0.000 0.818 188 A HN 0.412 nan 8.150 nan 0.000 0.445 189 K N -0.447 119.945 120.400 -0.014 0.000 2.097 189 K HA 0.026 4.347 4.320 0.001 0.000 0.205 189 K C 2.305 178.926 176.600 0.035 0.000 1.050 189 K CA 0.976 57.268 56.287 0.008 0.000 0.938 189 K CB -0.285 32.225 32.500 0.016 0.000 0.718 189 K HN 0.440 nan 8.250 nan 0.000 0.442 190 A N 1.208 124.069 122.820 0.070 0.000 1.898 190 A HA -0.079 4.242 4.320 0.001 0.000 0.216 190 A C 2.413 180.105 177.584 0.179 0.000 1.181 190 A CA 1.881 54.019 52.037 0.168 0.000 0.620 190 A CB -1.175 17.945 19.000 0.201 0.000 0.819 190 A HN 0.413 nan 8.150 nan 0.000 0.442 191 G N -0.351 108.456 108.800 0.012 0.000 2.418 191 G HA2 -0.121 3.839 3.960 0.001 0.000 0.217 191 G HA3 -0.121 3.839 3.960 0.001 0.000 0.217 191 G C 1.482 176.223 174.900 -0.265 0.000 1.158 191 G CA 1.184 46.051 45.100 -0.389 0.000 0.771 191 G HN 0.439 nan 8.290 nan 0.000 0.545 192 L N 0.944 122.091 121.223 -0.127 0.000 2.056 192 L HA 0.023 4.364 4.340 0.001 0.000 0.207 192 L C 2.933 179.783 176.870 -0.033 0.000 1.078 192 L CA 2.386 57.184 54.840 -0.070 0.000 0.749 192 L CB -0.951 41.090 42.059 -0.030 0.000 0.901 192 L HN 0.174 nan 8.230 nan 0.000 0.433 193 T N -0.637 113.922 114.554 0.007 0.000 2.720 193 T HA -0.239 4.112 4.350 0.001 0.000 0.268 193 T C 1.650 176.374 174.700 0.040 0.000 1.037 193 T CA 1.900 64.020 62.100 0.035 0.000 1.144 193 T CB -0.552 68.362 68.868 0.076 0.000 0.864 193 T HN 0.398 nan 8.240 nan 0.000 0.444 194 F N 1.422 121.322 119.950 -0.083 0.000 2.134 194 F HA -0.055 4.473 4.527 0.001 0.000 0.299 194 F C 1.966 177.698 175.800 -0.114 0.000 1.097 194 F CA 0.800 58.746 58.000 -0.090 0.000 1.264 194 F CB -0.460 38.414 39.000 -0.209 0.000 1.001 194 F HN 0.033 nan 8.300 nan 0.000 0.479 195 L N -0.070 121.077 121.223 -0.126 0.000 1.989 195 L HA -0.176 4.165 4.340 0.001 0.000 0.211 195 L C 2.314 179.111 176.870 -0.122 0.000 1.071 195 L CA 1.718 56.485 54.840 -0.122 0.000 0.749 195 L CB -0.989 41.032 42.059 -0.063 0.000 0.890 195 L HN 0.060 nan 8.230 nan 0.000 0.431 196 V N -0.037 119.823 119.914 -0.090 0.000 2.332 196 V HA -0.332 3.789 4.120 0.001 0.000 0.248 196 V C 2.282 178.324 176.094 -0.087 0.000 1.055 196 V CA 2.069 64.330 62.300 -0.065 0.000 1.038 196 V CB -0.796 31.004 31.823 -0.038 0.000 0.651 196 V HN 0.492 nan 8.190 nan 0.000 0.450 197 D N -0.175 120.148 120.400 -0.129 0.000 2.117 197 D HA -0.123 4.518 4.640 0.001 0.000 0.197 197 D C 2.143 178.359 176.300 -0.140 0.000 0.987 197 D CA 1.066 54.983 54.000 -0.138 0.000 0.829 197 D CB -0.299 40.408 40.800 -0.155 0.000 0.961 197 D HN 0.319 nan 8.370 nan 0.000 0.460 198 L N 0.339 121.437 121.223 -0.209 0.000 2.127 198 L HA -0.168 4.172 4.340 0.001 0.000 0.211 198 L C 2.346 179.221 176.870 0.009 0.000 1.089 198 L CA 0.731 55.536 54.840 -0.057 0.000 0.757 198 L CB -0.204 41.809 42.059 -0.077 0.000 0.899 198 L HN 0.080 nan 8.230 nan 0.000 0.434 199 I N -0.504 120.040 120.570 -0.044 0.000 2.206 199 I HA -0.258 3.912 4.170 0.001 0.000 0.239 199 I C 2.437 178.520 176.117 -0.058 0.000 1.078 199 I CA 1.187 62.459 61.300 -0.046 0.000 1.367 199 I CB -0.216 37.755 38.000 -0.049 0.000 1.078 199 I HN 0.117 nan 8.210 nan 0.000 0.413 200 K N 0.713 121.080 120.400 -0.056 0.000 2.147 200 K HA -0.118 4.203 4.320 0.001 0.000 0.205 200 K C 1.197 177.754 176.600 -0.071 0.000 1.049 200 K CA 1.081 57.337 56.287 -0.053 0.000 0.936 200 K CB -0.200 32.276 32.500 -0.040 0.000 0.722 200 K HN 0.291 nan 8.250 nan 0.000 0.446 201 N N 0.968 119.618 118.700 -0.083 0.000 2.314 201 N HA 0.016 4.757 4.740 0.001 0.000 0.200 201 N C -0.580 174.706 175.510 -0.372 0.000 1.135 201 N CA 0.330 53.289 53.050 -0.152 0.000 0.835 201 N CB 0.596 39.068 38.487 -0.026 0.000 0.989 201 N HN 0.060 nan 8.380 nan 0.000 0.478 202 K N -1.040 119.213 120.400 -0.244 0.000 3.192 202 K HA -0.201 4.120 4.320 0.001 0.000 0.278 202 K C 0.057 176.477 176.600 -0.299 0.000 1.164 202 K CA 0.625 56.769 56.287 -0.238 0.000 0.816 202 K CB -1.833 30.541 32.500 -0.209 0.000 1.256 202 K HN 0.508 nan 8.250 nan 0.000 0.497 203 H N -0.764 118.303 119.070 -0.006 0.000 2.562 203 H HA 0.242 4.799 4.556 0.001 0.000 0.267 203 H C 0.695 176.039 175.328 0.025 0.000 0.959 203 H CA 0.778 56.836 56.048 0.017 0.000 1.204 203 H CB 0.376 30.154 29.762 0.027 0.000 1.430 203 H HN 0.139 nan 8.280 nan 0.000 0.545 204 M N -0.322 119.322 119.600 0.074 0.000 2.578 204 M HA 0.339 4.819 4.480 0.001 0.000 0.276 204 M C -1.462 174.827 176.300 -0.019 0.000 1.245 204 M CA -0.844 54.476 55.300 0.034 0.000 0.871 204 M CB 2.229 34.834 32.600 0.008 0.000 1.722 204 M HN -0.118 nan 8.290 nan 0.000 0.473 205 N N 0.373 119.052 118.700 -0.035 0.000 2.362 205 N HA 0.524 5.264 4.740 0.001 0.000 0.298 205 N C 0.496 175.968 175.510 -0.064 0.000 1.048 205 N CA -0.202 52.821 53.050 -0.044 0.000 0.858 205 N CB 2.261 40.729 38.487 -0.032 0.000 1.218 205 N HN 0.875 nan 8.380 nan 0.000 0.488 206 A N 1.119 123.908 122.820 -0.052 0.000 2.070 206 A HA -0.170 4.151 4.320 0.001 0.000 0.220 206 A C 1.306 178.860 177.584 -0.048 0.000 1.159 206 A CA 1.402 53.408 52.037 -0.052 0.000 0.656 206 A CB -0.196 18.783 19.000 -0.035 0.000 0.800 206 A HN 0.772 nan 8.150 nan 0.000 0.453 207 D N -0.968 119.407 120.400 -0.041 0.000 2.350 207 D HA -0.014 4.627 4.640 0.001 0.000 0.213 207 D C 0.002 176.277 176.300 -0.041 0.000 1.031 207 D CA 0.444 54.425 54.000 -0.031 0.000 0.861 207 D CB -1.003 39.786 40.800 -0.018 0.000 0.926 207 D HN 0.187 nan 8.370 nan 0.000 0.520 208 T N 2.558 117.073 114.554 -0.065 0.000 2.891 208 T HA 0.133 4.483 4.350 0.001 0.000 0.296 208 T C 0.116 174.769 174.700 -0.078 0.000 1.025 208 T CA 0.435 62.489 62.100 -0.076 0.000 1.149 208 T CB 0.666 69.463 68.868 -0.117 0.000 1.007 208 T HN 0.419 nan 8.240 nan 0.000 0.528 209 D N 1.208 121.580 120.400 -0.047 0.000 2.712 209 D HA 0.172 4.813 4.640 0.001 0.000 0.252 209 D C 0.975 177.263 176.300 -0.020 0.000 1.123 209 D CA -0.964 53.023 54.000 -0.021 0.000 1.109 209 D CB 0.019 40.832 40.800 0.022 0.000 1.313 209 D HN 0.342 nan 8.370 nan 0.000 0.629 210 Y N 0.310 120.549 120.300 -0.101 0.000 2.145 210 Y HA -0.151 4.400 4.550 0.001 0.000 0.286 210 Y C 2.564 178.448 175.900 -0.026 0.000 1.145 210 Y CA 2.394 60.435 58.100 -0.099 0.000 1.148 210 Y CB -0.318 38.105 38.460 -0.062 0.000 0.981 210 Y HN 0.305 nan 8.280 nan 0.000 0.507 211 S N 0.322 116.146 115.700 0.207 0.000 2.353 211 S HA -0.210 4.261 4.470 0.001 0.000 0.222 211 S C 2.003 176.628 174.600 0.041 0.000 1.035 211 S CA 1.805 60.085 58.200 0.133 0.000 1.025 211 S CB -0.561 62.706 63.200 0.111 0.000 0.902 211 S HN 0.467 nan 8.310 nan 0.000 0.440 212 I N 1.555 122.137 120.570 0.020 0.000 2.127 212 I HA -0.251 3.920 4.170 0.001 0.000 0.241 212 I C 2.660 178.772 176.117 -0.009 0.000 1.075 212 I CA 1.297 62.600 61.300 0.005 0.000 1.334 212 I CB -0.512 37.486 38.000 -0.003 0.000 1.040 212 I HN 0.267 nan 8.210 nan 0.000 0.405 213 A N 0.086 122.875 122.820 -0.052 0.000 1.902 213 A HA -0.270 4.051 4.320 0.001 0.000 0.217 213 A C 2.349 179.906 177.584 -0.046 0.000 1.181 213 A CA 1.992 54.000 52.037 -0.049 0.000 0.623 213 A CB -0.686 18.249 19.000 -0.107 0.000 0.818 213 A HN 0.516 nan 8.150 nan 0.000 0.443 214 E N -0.240 119.878 120.200 -0.136 0.000 2.077 214 E HA -0.117 4.234 4.350 0.001 0.000 0.193 214 E C 2.142 178.762 176.600 0.034 0.000 0.989 214 E CA 0.995 57.341 56.400 -0.090 0.000 0.800 214 E CB -0.234 29.387 29.700 -0.133 0.000 0.746 214 E HN 0.539 nan 8.360 nan 0.000 0.452 215 A N 1.194 124.033 122.820 0.032 0.000 1.898 215 A HA -0.057 4.263 4.320 0.001 0.000 0.216 215 A C 2.397 180.011 177.584 0.050 0.000 1.181 215 A CA 1.638 53.702 52.037 0.045 0.000 0.620 215 A CB -0.742 18.279 19.000 0.035 0.000 0.819 215 A HN 0.405 nan 8.150 nan 0.000 0.442 216 A N -1.157 121.697 122.820 0.057 0.000 1.883 216 A HA -0.132 4.189 4.320 0.001 0.000 0.217 216 A C 2.089 179.725 177.584 0.087 0.000 1.186 216 A CA 1.772 53.847 52.037 0.063 0.000 0.624 216 A CB -0.728 18.315 19.000 0.072 0.000 0.822 216 A HN 0.679 nan 8.150 nan 0.000 0.444 217 F N 0.870 120.808 119.950 -0.022 0.000 2.206 217 F HA -0.065 4.464 4.527 0.003 0.000 0.298 217 F C 2.026 177.806 175.800 -0.033 0.000 1.090 217 F CA 1.706 59.692 58.000 -0.023 0.000 1.323 217 F CB -0.305 38.674 39.000 -0.034 0.000 1.028 217 F HN 0.292 nan 8.300 nan 0.000 0.492 218 N N 0.002 118.770 118.700 0.114 0.000 2.309 218 N HA -0.147 4.594 4.740 0.001 0.000 0.182 218 N C 1.197 176.669 175.510 -0.062 0.000 1.018 218 N CA 0.775 53.840 53.050 0.025 0.000 0.876 218 N CB -0.091 38.438 38.487 0.069 0.000 0.972 218 N HN 0.321 nan 8.380 nan 0.000 0.434 219 K N 0.054 120.421 120.400 -0.055 0.000 2.444 219 K HA 0.090 4.411 4.320 0.001 0.000 0.193 219 K C 0.824 177.363 176.600 -0.101 0.000 1.024 219 K CA 0.185 56.437 56.287 -0.059 0.000 1.077 219 K CB 0.613 33.097 32.500 -0.026 0.000 0.833 219 K HN 0.181 nan 8.250 nan 0.000 0.517 220 G N 2.104 110.792 108.800 -0.186 0.000 2.143 220 G HA2 -0.296 3.664 3.960 0.001 0.000 0.248 220 G HA3 -0.296 3.664 3.960 0.001 0.000 0.248 220 G C 0.354 175.179 174.900 -0.125 0.000 0.991 220 G CA 0.517 45.492 45.100 -0.207 0.000 0.689 220 G HN 0.483 nan 8.290 nan 0.000 0.522 221 E N -0.880 119.272 120.200 -0.080 0.000 2.447 221 E HA 0.196 4.547 4.350 0.001 0.000 0.195 221 E C 0.938 177.539 176.600 0.002 0.000 1.028 221 E CA 0.789 57.172 56.400 -0.028 0.000 0.876 221 E CB 0.650 30.346 29.700 -0.007 0.000 0.885 221 E HN 0.294 nan 8.360 nan 0.000 0.500 222 T N -0.924 113.638 114.554 0.013 0.000 2.861 222 T HA 0.470 4.821 4.350 0.001 0.000 0.287 222 T C 0.444 175.217 174.700 0.121 0.000 1.003 222 T CA -0.293 61.867 62.100 0.100 0.000 0.977 222 T CB 1.599 70.565 68.868 0.163 0.000 0.996 222 T HN 0.010 nan 8.240 nan 0.000 0.448 223 A N 4.663 127.571 122.820 0.146 0.000 2.014 223 A HA 0.374 4.694 4.320 0.001 0.000 0.218 223 A C 0.759 178.583 177.584 0.400 0.000 1.163 223 A CA 0.905 53.049 52.037 0.178 0.000 0.652 223 A CB -0.231 18.850 19.000 0.134 0.000 0.808 223 A HN 0.755 nan 8.150 nan 0.000 0.449 224 M N -2.468 117.369 119.600 0.395 0.000 2.569 224 M HA 0.461 4.942 4.480 0.001 0.000 0.279 224 M C -0.694 175.700 176.300 0.156 0.000 1.253 224 M CA -0.258 55.226 55.300 0.306 0.000 0.867 224 M CB 2.456 35.139 32.600 0.139 0.000 1.727 224 M HN 0.015 nan 8.290 nan 0.000 0.467 225 T N 0.897 115.372 114.554 -0.131 0.000 2.841 225 T HA 0.813 5.163 4.350 0.001 0.000 0.296 225 T C -1.940 172.667 174.700 -0.156 0.000 1.166 225 T CA -0.538 61.471 62.100 -0.151 0.000 1.007 225 T CB 1.506 70.176 68.868 -0.329 0.000 1.253 225 T HN 0.583 nan 8.240 nan 0.000 0.511 226 I N 3.602 124.128 120.570 -0.074 0.000 2.418 226 I HA 0.540 4.711 4.170 0.001 0.000 0.287 226 I C -0.242 175.939 176.117 0.106 0.000 1.008 226 I CA -0.662 60.596 61.300 -0.070 0.000 1.104 226 I CB 1.642 39.505 38.000 -0.229 0.000 1.264 226 I HN 0.494 nan 8.210 nan 0.000 0.438 227 N N 3.034 121.765 118.700 0.053 0.000 3.106 227 N HA 0.543 5.284 4.740 0.001 0.000 0.253 227 N C -0.885 174.502 175.510 -0.204 0.000 1.506 227 N CA -0.361 52.752 53.050 0.105 0.000 0.876 227 N CB 2.327 40.805 38.487 -0.016 0.000 1.452 227 N HN 0.613 nan 8.380 nan 0.000 0.542 228 G N -0.036 108.304 108.800 -0.767 0.000 2.552 228 G HA2 0.469 4.429 3.960 0.001 0.000 0.318 228 G HA3 0.469 4.429 3.960 0.001 0.000 0.318 228 G C -1.882 172.013 174.900 -1.674 0.000 1.240 228 G CA -1.073 43.165 45.100 -1.437 0.000 1.002 228 G HN 0.346 nan 8.290 nan 0.000 0.493 229 P HA -0.124 nan 4.420 nan 0.000 0.216 229 P C 1.496 177.958 177.300 -1.396 0.000 1.150 229 P CA 1.712 63.595 63.100 -2.030 0.000 0.837 229 P CB -0.053 30.849 31.700 -1.330 0.000 0.786 230 W N 0.446 121.457 121.300 -0.481 0.000 2.341 230 W HA -0.054 4.606 4.660 0.001 0.000 0.283 230 W C 1.872 178.302 176.519 -0.149 0.000 1.215 230 W CA 1.121 58.319 57.345 -0.246 0.000 1.211 230 W CB -2.017 27.357 29.460 -0.143 0.000 1.131 230 W HN -0.116 nan 8.180 nan 0.000 0.552 231 A N -0.039 122.465 122.820 -0.528 0.000 2.167 231 A HA 0.011 4.331 4.320 0.001 0.000 0.214 231 A C 1.555 179.132 177.584 -0.013 0.000 1.151 231 A CA 0.918 52.883 52.037 -0.121 0.000 0.735 231 A CB -1.193 17.688 19.000 -0.199 0.000 0.802 231 A HN 0.429 nan 8.150 nan 0.000 0.467 232 W N 0.371 121.591 121.300 -0.132 0.000 2.363 232 W HA -0.121 4.539 4.660 0.000 0.000 0.296 232 W C 2.783 179.266 176.519 -0.060 0.000 1.212 232 W CA 0.771 58.044 57.345 -0.120 0.000 1.260 232 W CB -1.462 27.999 29.460 0.001 0.000 1.131 232 W HN 0.482 nan 8.180 nan 0.000 0.530 233 S N 0.750 116.562 115.700 0.187 0.000 2.368 233 S HA -0.195 4.276 4.470 0.001 0.000 0.225 233 S C 1.747 176.399 174.600 0.087 0.000 1.030 233 S CA 1.725 60.003 58.200 0.129 0.000 0.999 233 S CB -0.375 62.881 63.200 0.095 0.000 0.844 233 S HN 0.112 nan 8.310 nan 0.000 0.459 234 N N 1.464 120.209 118.700 0.075 0.000 2.216 234 N HA 0.117 4.858 4.740 0.001 0.000 0.183 234 N C 1.727 177.255 175.510 0.030 0.000 1.017 234 N CA 1.420 54.506 53.050 0.059 0.000 0.861 234 N CB -0.515 38.019 38.487 0.079 0.000 0.986 234 N HN 0.530 nan 8.380 nan 0.000 0.428 235 I N 0.854 121.411 120.570 -0.022 0.000 2.315 235 I HA -0.204 3.967 4.170 0.001 0.000 0.248 235 I C 1.365 177.453 176.117 -0.050 0.000 1.117 235 I CA 0.972 62.202 61.300 -0.117 0.000 1.404 235 I CB -0.200 37.516 38.000 -0.474 0.000 1.071 235 I HN -0.025 nan 8.210 nan 0.000 0.419 236 D N 0.616 121.038 120.400 0.036 0.000 2.144 236 D HA -0.166 4.475 4.640 0.001 0.000 0.199 236 D C 2.345 178.695 176.300 0.083 0.000 0.984 236 D CA 2.106 56.186 54.000 0.133 0.000 0.834 236 D CB -0.303 40.589 40.800 0.155 0.000 0.955 236 D HN 0.398 nan 8.370 nan 0.000 0.465 237 T N -2.198 112.391 114.554 0.059 0.000 3.023 237 T HA 0.004 4.355 4.350 0.001 0.000 0.266 237 T C 1.889 176.609 174.700 0.033 0.000 1.093 237 T CA 0.812 62.938 62.100 0.044 0.000 1.129 237 T CB -0.077 68.815 68.868 0.040 0.000 0.899 237 T HN -0.152 nan 8.240 nan 0.000 0.491 238 S N 0.916 116.633 115.700 0.029 0.000 2.527 238 S HA 0.188 4.659 4.470 0.001 0.000 0.222 238 S C 0.841 175.447 174.600 0.010 0.000 0.985 238 S CA 0.198 58.407 58.200 0.014 0.000 0.921 238 S CB -0.319 62.883 63.200 0.004 0.000 0.772 238 S HN 0.513 nan 8.310 nan 0.000 0.529 239 K N 0.468 120.888 120.400 0.033 0.000 3.193 239 K HA -0.119 4.201 4.320 0.001 0.000 0.294 239 K C -0.313 176.307 176.600 0.033 0.000 1.185 239 K CA 0.226 56.537 56.287 0.039 0.000 0.866 239 K CB -2.375 30.136 32.500 0.018 0.000 1.227 239 K HN 0.214 nan 8.250 nan 0.000 0.467 240 V N 1.080 121.013 119.914 0.031 0.000 2.843 240 V HA -0.006 4.115 4.120 0.001 0.000 0.305 240 V C 0.865 177.023 176.094 0.107 0.000 1.065 240 V CA -0.138 62.161 62.300 -0.001 0.000 1.116 240 V CB 1.072 32.837 31.823 -0.097 0.000 0.968 240 V HN 0.369 nan 8.190 nan 0.000 0.487 241 N N 3.763 122.482 118.700 0.030 0.000 2.521 241 N HA 0.257 4.998 4.740 0.001 0.000 0.236 241 N C -0.851 174.650 175.510 -0.015 0.000 1.067 241 N CA -0.403 52.640 53.050 -0.011 0.000 0.939 241 N CB 0.092 38.540 38.487 -0.064 0.000 1.201 241 N HN 0.553 nan 8.380 nan 0.000 0.511 242 Y N 0.700 120.906 120.300 -0.156 0.000 2.602 242 Y HA 0.922 5.472 4.550 -0.000 0.000 0.330 242 Y C 0.330 175.993 175.900 -0.396 0.000 1.114 242 Y CA -1.470 56.491 58.100 -0.231 0.000 1.182 242 Y CB 0.761 39.219 38.460 -0.004 0.000 1.305 242 Y HN 0.280 nan 8.280 nan 0.000 0.502 243 G N 0.015 108.440 108.800 -0.626 0.000 2.569 243 G HA2 0.605 4.566 3.960 0.001 0.000 0.300 243 G HA3 0.605 4.566 3.960 0.001 0.000 0.300 243 G C -2.152 172.653 174.900 -0.159 0.000 1.269 243 G CA -1.164 43.594 45.100 -0.569 0.000 0.959 243 G HN 0.677 nan 8.290 nan 0.000 0.478 244 V N 0.298 120.178 119.914 -0.057 0.000 2.483 244 V HA 0.769 4.890 4.120 0.001 0.000 0.297 244 V C 0.144 176.278 176.094 0.068 0.000 1.027 244 V CA -0.398 61.913 62.300 0.018 0.000 0.855 244 V CB 1.260 32.992 31.823 -0.152 0.000 0.995 244 V HN 1.010 nan 8.190 nan 0.000 0.424 245 T N 2.775 117.386 114.554 0.095 0.000 2.647 245 T HA 0.565 4.916 4.350 0.001 0.000 0.295 245 T C -0.796 173.900 174.700 -0.006 0.000 1.126 245 T CA -0.337 61.784 62.100 0.034 0.000 1.040 245 T CB 1.832 70.715 68.868 0.025 0.000 1.472 245 T HN 0.331 nan 8.240 nan 0.000 0.500 246 V N 3.013 122.904 119.914 -0.037 0.000 2.673 246 V HA 0.212 4.333 4.120 0.001 0.000 0.303 246 V C 0.870 176.913 176.094 -0.084 0.000 1.046 246 V CA -0.106 62.164 62.300 -0.049 0.000 1.126 246 V CB -0.184 31.607 31.823 -0.053 0.000 0.934 246 V HN 0.647 nan 8.190 nan 0.000 0.487 247 L N 6.351 127.530 121.223 -0.073 0.000 2.499 247 L HA 0.163 4.503 4.340 0.001 0.000 0.281 247 L C -1.928 174.854 176.870 -0.145 0.000 1.234 247 L CA -1.061 53.712 54.840 -0.112 0.000 0.839 247 L CB 0.084 42.123 42.059 -0.034 0.000 1.104 247 L HN 0.494 nan 8.230 nan 0.000 0.500 248 P HA 0.109 nan 4.420 nan 0.000 0.274 248 P C -0.635 176.653 177.300 -0.021 0.000 1.237 248 P CA -0.517 62.409 63.100 -0.290 0.000 0.793 248 P CB 0.562 31.855 31.700 -0.679 0.000 0.977 249 T N -1.500 113.085 114.554 0.051 0.000 2.874 249 T HA 0.552 4.902 4.350 0.001 0.000 0.281 249 T C -0.837 174.060 174.700 0.327 0.000 0.994 249 T CA -0.337 61.854 62.100 0.151 0.000 1.015 249 T CB 0.223 69.115 68.868 0.039 0.000 1.028 249 T HN 0.219 nan 8.240 nan 0.000 0.523 250 F N 1.560 121.536 119.950 0.043 0.000 2.562 250 F HA 0.462 4.990 4.527 0.001 0.000 0.319 250 F C 0.347 176.078 175.800 -0.116 0.000 1.154 250 F CA -1.342 56.605 58.000 -0.089 0.000 0.931 250 F CB 1.151 39.987 39.000 -0.272 0.000 1.198 250 F HN 0.903 nan 8.300 nan 0.000 0.444 251 K N 4.330 124.352 120.400 -0.630 0.000 3.069 251 K HA -0.206 4.115 4.320 0.001 0.000 0.267 251 K C 0.913 177.360 176.600 -0.254 0.000 1.082 251 K CA 0.857 56.828 56.287 -0.526 0.000 0.782 251 K CB -1.823 30.257 32.500 -0.700 0.000 1.230 251 K HN 1.518 nan 8.250 nan 0.000 0.488 252 G N -0.337 108.370 108.800 -0.155 0.000 2.179 252 G HA2 -0.328 3.633 3.960 0.001 0.000 0.260 252 G HA3 -0.328 3.633 3.960 0.001 0.000 0.260 252 G C -0.070 174.794 174.900 -0.060 0.000 0.977 252 G CA 0.796 45.843 45.100 -0.089 0.000 0.641 252 G HN 0.405 nan 8.290 nan 0.000 0.533 253 Q N 0.441 120.210 119.800 -0.052 0.000 2.257 253 Q HA 0.514 4.854 4.340 0.001 0.000 0.262 253 Q C -2.845 173.167 176.000 0.020 0.000 0.997 253 Q CA -2.276 53.513 55.803 -0.022 0.000 0.873 253 Q CB 2.125 30.846 28.738 -0.027 0.000 1.312 253 Q HN 0.172 nan 8.270 nan 0.000 0.450 254 P HA 0.014 nan 4.420 nan 0.000 0.268 254 P C -0.431 176.892 177.300 0.038 0.000 1.205 254 P CA 0.203 63.316 63.100 0.022 0.000 0.771 254 P CB 0.518 32.218 31.700 -0.001 0.000 0.858 255 S N 2.369 118.114 115.700 0.074 0.000 2.560 255 S HA 0.088 4.558 4.470 0.001 0.000 0.284 255 S C 0.370 174.973 174.600 0.005 0.000 1.327 255 S CA 0.189 58.433 58.200 0.073 0.000 1.055 255 S CB -0.162 63.140 63.200 0.171 0.000 0.868 255 S HN 0.263 nan 8.310 nan 0.000 0.506 256 K N 3.862 124.230 120.400 -0.053 0.000 2.530 256 K HA 0.318 4.638 4.320 0.001 0.000 0.230 256 K C -2.601 173.985 176.600 -0.023 0.000 1.002 256 K CA -1.976 54.282 56.287 -0.048 0.000 1.014 256 K CB 1.164 33.607 32.500 -0.096 0.000 1.286 256 K HN 0.327 nan 8.250 nan 0.000 0.480 257 P HA 0.025 nan 4.420 nan 0.000 0.275 257 P C -0.565 176.893 177.300 0.263 0.000 1.228 257 P CA -0.347 62.824 63.100 0.118 0.000 0.786 257 P CB 0.523 32.252 31.700 0.048 0.000 0.927 258 F N 1.701 121.865 119.950 0.357 0.000 2.504 258 F HA 0.067 4.595 4.527 0.001 0.000 0.369 258 F C 0.558 176.538 175.800 0.301 0.000 1.082 258 F CA -0.290 57.918 58.000 0.346 0.000 1.216 258 F CB 0.218 39.434 39.000 0.360 0.000 1.108 258 F HN -0.019 nan 8.300 nan 0.000 0.554 259 V N 4.415 124.661 119.914 0.553 0.000 2.465 259 V HA 0.583 4.704 4.120 0.001 0.000 0.279 259 V C 0.573 176.936 176.094 0.449 0.000 1.045 259 V CA -0.668 61.878 62.300 0.409 0.000 0.938 259 V CB 1.005 33.007 31.823 0.297 0.000 0.986 259 V HN 0.860 nan 8.190 nan 0.000 0.467 260 G N 3.049 112.087 108.800 0.397 0.000 2.400 260 G HA2 0.582 4.543 3.960 0.001 0.000 0.333 260 G HA3 0.582 4.543 3.960 0.001 0.000 0.333 260 G C -1.113 173.974 174.900 0.312 0.000 1.143 260 G CA -0.488 44.823 45.100 0.353 0.000 0.914 260 G HN 0.532 nan 8.290 nan 0.000 0.480 261 V N 3.234 123.395 119.914 0.413 0.000 2.313 261 V HA 0.194 4.315 4.120 0.001 0.000 0.278 261 V C 0.093 176.228 176.094 0.069 0.000 1.017 261 V CA -0.743 61.634 62.300 0.128 0.000 0.823 261 V CB 1.063 32.810 31.823 -0.127 0.000 1.010 261 V HN 0.720 nan 8.190 nan 0.000 0.443 262 L N 6.168 127.410 121.223 0.032 0.000 2.534 262 L HA 0.321 4.661 4.340 0.001 0.000 0.271 262 L C 0.302 177.162 176.870 -0.017 0.000 1.178 262 L CA 1.321 56.175 54.840 0.024 0.000 0.907 262 L CB 0.443 42.546 42.059 0.073 0.000 1.164 262 L HN 0.683 nan 8.230 nan 0.000 0.482 263 S N 3.400 119.039 115.700 -0.103 0.000 2.599 263 S HA 0.904 5.374 4.470 0.001 0.000 0.287 263 S C -0.812 173.588 174.600 -0.334 0.000 1.105 263 S CA -0.337 57.680 58.200 -0.306 0.000 0.899 263 S CB 1.861 64.638 63.200 -0.707 0.000 1.100 263 S HN 0.935 nan 8.310 nan 0.000 0.482 264 A N 1.306 123.890 122.820 -0.394 0.000 2.311 264 A HA 0.779 5.100 4.320 0.001 0.000 0.306 264 A C 0.170 177.716 177.584 -0.063 0.000 1.189 264 A CA -0.587 51.087 52.037 -0.605 0.000 0.791 264 A CB 0.494 18.881 19.000 -1.023 0.000 1.172 264 A HN 0.892 nan 8.150 nan 0.000 0.481 265 G N 1.014 109.898 108.800 0.140 0.000 2.434 265 G HA2 0.605 4.566 3.960 0.001 0.000 0.330 265 G HA3 0.605 4.566 3.960 0.001 0.000 0.330 265 G C -0.621 174.319 174.900 0.067 0.000 1.155 265 G CA -0.628 44.634 45.100 0.270 0.000 0.917 265 G HN 0.677 nan 8.290 nan 0.000 0.493 266 I N 1.396 122.020 120.570 0.090 0.000 2.362 266 I HA 0.158 4.329 4.170 0.001 0.000 0.289 266 I C -0.133 176.010 176.117 0.043 0.000 0.994 266 I CA -1.020 60.308 61.300 0.046 0.000 1.158 266 I CB 1.766 39.812 38.000 0.077 0.000 1.315 266 I HN 0.338 nan 8.210 nan 0.000 0.451 267 N N 4.592 123.308 118.700 0.026 0.000 2.411 267 N HA 0.028 4.769 4.740 0.001 0.000 0.261 267 N C 0.962 176.480 175.510 0.014 0.000 1.248 267 N CA 0.440 53.530 53.050 0.066 0.000 0.885 267 N CB 1.482 39.999 38.487 0.051 0.000 1.062 267 N HN 0.798 nan 8.380 nan 0.000 0.471 268 A N 4.132 126.958 122.820 0.009 0.000 1.978 268 A HA -0.107 4.213 4.320 0.001 0.000 0.220 268 A C 1.828 179.395 177.584 -0.028 0.000 1.170 268 A CA 1.900 53.933 52.037 -0.007 0.000 0.636 268 A CB -0.665 18.327 19.000 -0.013 0.000 0.810 268 A HN 0.781 nan 8.150 nan 0.000 0.448 269 A N -0.649 122.138 122.820 -0.054 0.000 2.238 269 A HA 0.358 4.678 4.320 0.001 0.000 0.208 269 A C 1.291 178.839 177.584 -0.059 0.000 1.177 269 A CA 0.757 52.754 52.037 -0.068 0.000 0.804 269 A CB -0.460 18.476 19.000 -0.107 0.000 0.823 269 A HN 0.555 nan 8.150 nan 0.000 0.482 270 S N 0.388 116.060 115.700 -0.046 0.000 2.525 270 S HA 0.455 4.926 4.470 0.001 0.000 0.278 270 S C -1.701 172.884 174.600 -0.025 0.000 1.234 270 S CA -1.269 56.906 58.200 -0.042 0.000 1.058 270 S CB 1.197 64.371 63.200 -0.043 0.000 0.983 270 S HN 0.171 nan 8.310 nan 0.000 0.495 271 P HA 0.188 nan 4.420 nan 0.000 0.255 271 P C -0.207 177.091 177.300 -0.004 0.000 1.248 271 P CA 0.202 63.294 63.100 -0.013 0.000 0.807 271 P CB -0.045 31.646 31.700 -0.015 0.000 1.150 272 N N 0.291 118.988 118.700 -0.006 0.000 2.389 272 N HA 0.117 4.858 4.740 0.001 0.000 0.260 272 N C 0.981 176.500 175.510 0.015 0.000 1.191 272 N CA -0.216 52.838 53.050 0.006 0.000 0.885 272 N CB 0.471 38.955 38.487 -0.005 0.000 1.162 272 N HN 0.200 nan 8.380 nan 0.000 0.512 273 K N 1.066 121.477 120.400 0.018 0.000 2.063 273 K HA -0.195 4.126 4.320 0.001 0.000 0.208 273 K C 1.381 178.010 176.600 0.048 0.000 1.048 273 K CA 1.591 57.898 56.287 0.032 0.000 0.928 273 K CB 0.212 32.731 32.500 0.032 0.000 0.713 273 K HN 0.232 nan 8.250 nan 0.000 0.442 274 E N 1.158 121.388 120.200 0.049 0.000 2.152 274 E HA -0.125 4.226 4.350 0.001 0.000 0.192 274 E C 1.872 178.525 176.600 0.088 0.000 0.983 274 E CA 0.864 57.301 56.400 0.062 0.000 0.818 274 E CB -0.668 29.065 29.700 0.055 0.000 0.758 274 E HN 0.240 nan 8.360 nan 0.000 0.467 275 L N 0.545 121.827 121.223 0.098 0.000 2.072 275 L HA -0.020 4.321 4.340 0.001 0.000 0.205 275 L C 2.507 179.436 176.870 0.098 0.000 1.079 275 L CA 1.098 56.037 54.840 0.164 0.000 0.752 275 L CB -0.633 41.521 42.059 0.159 0.000 0.906 275 L HN 0.244 nan 8.230 nan 0.000 0.436 276 A N 0.740 123.582 122.820 0.036 0.000 1.865 276 A HA -0.311 4.009 4.320 0.001 0.000 0.217 276 A C 2.339 179.947 177.584 0.040 0.000 1.191 276 A CA 2.380 54.421 52.037 0.007 0.000 0.623 276 A CB -0.563 18.444 19.000 0.011 0.000 0.826 276 A HN 0.359 nan 8.150 nan 0.000 0.444 277 K N -0.345 120.084 120.400 0.049 0.000 2.063 277 K HA -0.226 4.094 4.320 0.001 0.000 0.208 277 K C 1.893 178.483 176.600 -0.018 0.000 1.048 277 K CA 1.947 58.243 56.287 0.015 0.000 0.928 277 K CB -0.223 32.316 32.500 0.065 0.000 0.713 277 K HN 0.408 nan 8.250 nan 0.000 0.442 278 E N 0.021 120.270 120.200 0.082 0.000 2.033 278 E HA -0.203 4.147 4.350 0.001 0.000 0.199 278 E C 1.650 178.356 176.600 0.176 0.000 1.011 278 E CA 1.875 58.385 56.400 0.183 0.000 0.815 278 E CB -0.447 29.456 29.700 0.338 0.000 0.755 278 E HN 0.399 nan 8.360 nan 0.000 0.451 279 F N 0.599 120.481 119.950 -0.113 0.000 2.043 279 F HA -0.255 4.272 4.527 0.001 0.000 0.297 279 F C 1.862 177.573 175.800 -0.148 0.000 1.118 279 F CA 1.777 59.514 58.000 -0.439 0.000 1.202 279 F CB -0.335 38.125 39.000 -0.901 0.000 0.965 279 F HN 0.013 nan 8.300 nan 0.000 0.482 280 L N -0.180 120.937 121.223 -0.176 0.000 2.023 280 L HA -0.160 4.180 4.340 0.001 0.000 0.205 280 L C 2.464 179.115 176.870 -0.365 0.000 1.073 280 L CA 1.735 56.375 54.840 -0.333 0.000 0.745 280 L CB -0.858 40.924 42.059 -0.463 0.000 0.900 280 L HN 0.183 nan 8.230 nan 0.000 0.435 281 E N 0.103 120.059 120.200 -0.406 0.000 2.072 281 E HA -0.134 4.216 4.350 0.001 0.000 0.190 281 E C 1.555 178.166 176.600 0.019 0.000 0.982 281 E CA 0.994 57.212 56.400 -0.304 0.000 0.803 281 E CB -0.039 29.317 29.700 -0.572 0.000 0.755 281 E HN 0.487 nan 8.360 nan 0.000 0.453 282 N N -0.740 117.986 118.700 0.044 0.000 2.325 282 N HA 0.002 4.742 4.740 0.001 0.000 0.182 282 N C 0.762 176.230 175.510 -0.070 0.000 1.088 282 N CA 0.659 53.749 53.050 0.067 0.000 0.879 282 N CB 0.329 38.903 38.487 0.145 0.000 0.983 282 N HN 0.205 nan 8.380 nan 0.000 0.471 283 Y N -0.050 120.139 120.300 -0.186 0.000 2.569 283 Y HA 0.224 4.774 4.550 0.001 0.000 0.278 283 Y C 1.914 177.629 175.900 -0.308 0.000 1.130 283 Y CA -0.269 57.683 58.100 -0.245 0.000 1.280 283 Y CB -0.619 37.649 38.460 -0.321 0.000 1.379 283 Y HN -0.151 nan 8.280 nan 0.000 0.508 284 L N 0.174 121.198 121.223 -0.333 0.000 2.044 284 L HA 0.033 4.374 4.340 0.001 0.000 0.205 284 L C 0.812 177.625 176.870 -0.095 0.000 1.075 284 L CA 1.695 56.399 54.840 -0.227 0.000 0.747 284 L CB -0.552 41.360 42.059 -0.244 0.000 0.903 284 L HN 0.124 nan 8.230 nan 0.000 0.435 285 L N 1.286 122.481 121.223 -0.047 0.000 2.672 285 L HA 0.165 4.505 4.340 0.001 0.000 0.238 285 L C 0.031 176.904 176.870 0.006 0.000 1.392 285 L CA -0.099 54.762 54.840 0.036 0.000 1.238 285 L CB -1.281 40.894 42.059 0.193 0.000 1.548 285 L HN 0.396 nan 8.230 nan 0.000 0.423 286 T N -6.261 108.255 114.554 -0.064 0.000 2.907 286 T HA 0.309 4.660 4.350 0.001 0.000 0.290 286 T C 0.595 175.203 174.700 -0.153 0.000 1.066 286 T CA -0.862 61.182 62.100 -0.092 0.000 1.012 286 T CB 2.002 70.798 68.868 -0.119 0.000 1.184 286 T HN -0.021 nan 8.240 nan 0.000 0.522 287 D N 0.630 120.936 120.400 -0.157 0.000 2.117 287 D HA -0.057 4.584 4.640 0.001 0.000 0.197 287 D C 1.816 177.882 176.300 -0.390 0.000 0.987 287 D CA 1.532 55.366 54.000 -0.278 0.000 0.829 287 D CB -0.112 40.638 40.800 -0.082 0.000 0.961 287 D HN 0.761 nan 8.370 nan 0.000 0.460 288 E N 0.229 120.299 120.200 -0.216 0.000 2.047 288 E HA -0.027 4.324 4.350 0.001 0.000 0.191 288 E C 2.239 178.743 176.600 -0.161 0.000 0.987 288 E CA 1.249 57.549 56.400 -0.167 0.000 0.799 288 E CB -0.671 28.965 29.700 -0.106 0.000 0.752 288 E HN 0.304 nan 8.360 nan 0.000 0.449 289 G N 0.855 109.565 108.800 -0.150 0.000 2.404 289 G HA2 -0.197 3.764 3.960 0.001 0.000 0.215 289 G HA3 -0.197 3.764 3.960 0.001 0.000 0.215 289 G C 1.560 176.381 174.900 -0.131 0.000 1.174 289 G CA 0.548 45.585 45.100 -0.106 0.000 0.780 289 G HN 0.112 nan 8.290 nan 0.000 0.537 290 L N 0.040 121.135 121.223 -0.213 0.000 2.046 290 L HA -0.051 4.290 4.340 0.001 0.000 0.208 290 L C 2.759 179.464 176.870 -0.276 0.000 1.077 290 L CA 1.414 56.123 54.840 -0.217 0.000 0.747 290 L CB -0.419 41.502 42.059 -0.230 0.000 0.896 290 L HN 0.333 nan 8.230 nan 0.000 0.432 291 E N 0.324 120.216 120.200 -0.513 0.000 2.085 291 E HA -0.267 4.083 4.350 0.001 0.000 0.194 291 E C 2.217 178.788 176.600 -0.049 0.000 0.994 291 E CA 1.291 57.538 56.400 -0.256 0.000 0.801 291 E CB 0.014 29.569 29.700 -0.242 0.000 0.743 291 E HN 0.472 nan 8.360 nan 0.000 0.453 292 A N 0.329 123.118 122.820 -0.052 0.000 1.883 292 A HA -0.168 4.152 4.320 0.001 0.000 0.217 292 A C 2.392 179.978 177.584 0.003 0.000 1.186 292 A CA 1.702 53.733 52.037 -0.010 0.000 0.624 292 A CB -0.685 18.313 19.000 -0.003 0.000 0.822 292 A HN 0.220 nan 8.150 nan 0.000 0.444 293 V N 0.368 120.281 119.914 -0.002 0.000 2.307 293 V HA -0.220 3.900 4.120 0.001 0.000 0.245 293 V C 2.338 178.448 176.094 0.027 0.000 1.045 293 V CA 2.220 64.521 62.300 0.002 0.000 1.024 293 V CB -1.165 30.657 31.823 -0.002 0.000 0.651 293 V HN 0.675 nan 8.190 nan 0.000 0.449 294 N N 0.085 118.826 118.700 0.068 0.000 2.223 294 N HA -0.166 4.575 4.740 0.001 0.000 0.185 294 N C 1.815 177.388 175.510 0.106 0.000 1.016 294 N CA 1.173 54.295 53.050 0.121 0.000 0.863 294 N CB -0.152 38.478 38.487 0.239 0.000 0.983 294 N HN 0.374 nan 8.380 nan 0.000 0.429 295 K N -0.083 120.366 120.400 0.082 0.000 2.097 295 K HA -0.148 4.172 4.320 0.001 0.000 0.206 295 K C 1.209 177.835 176.600 0.043 0.000 1.049 295 K CA 1.218 57.547 56.287 0.069 0.000 0.933 295 K CB -0.140 32.390 32.500 0.049 0.000 0.717 295 K HN 0.292 nan 8.250 nan 0.000 0.442 296 D N 0.715 121.123 120.400 0.013 0.000 2.083 296 D HA -0.052 4.588 4.640 0.001 0.000 0.199 296 D C -0.092 176.197 176.300 -0.019 0.000 0.980 296 D CA 1.448 55.428 54.000 -0.033 0.000 0.851 296 D CB 0.336 41.087 40.800 -0.081 0.000 0.997 296 D HN -0.089 nan 8.370 nan 0.000 0.449 297 K N -0.096 120.298 120.400 -0.009 0.000 2.541 297 K HA 0.406 4.726 4.320 0.001 0.000 0.250 297 K C -2.637 173.983 176.600 0.033 0.000 0.950 297 K CA -1.953 54.346 56.287 0.019 0.000 0.805 297 K CB 2.698 35.209 32.500 0.018 0.000 1.166 297 K HN -0.018 nan 8.250 nan 0.000 0.430 298 P HA -0.047 nan 4.420 nan 0.000 0.264 298 P C 0.132 177.403 177.300 -0.049 0.000 1.183 298 P CA 0.259 63.368 63.100 0.014 0.000 0.763 298 P CB 0.552 32.264 31.700 0.019 0.000 0.807 299 L N 1.746 122.985 121.223 0.026 0.000 2.375 299 L HA 0.209 4.549 4.340 0.001 0.000 0.215 299 L C 1.478 178.356 176.870 0.013 0.000 1.108 299 L CA 1.065 55.934 54.840 0.047 0.000 0.830 299 L CB -0.709 41.413 42.059 0.105 0.000 0.959 299 L HN 0.750 nan 8.230 nan 0.000 0.457 300 G N -0.276 108.503 108.800 -0.035 0.000 2.416 300 G HA2 -0.069 3.892 3.960 0.001 0.000 0.203 300 G HA3 -0.069 3.892 3.960 0.001 0.000 0.203 300 G C -0.577 174.374 174.900 0.084 0.000 1.227 300 G CA -0.455 44.638 45.100 -0.012 0.000 1.041 300 G HN 0.307 nan 8.290 nan 0.000 0.546 301 A N 0.160 123.035 122.820 0.091 0.000 2.347 301 A HA 0.707 5.027 4.320 0.001 0.000 0.287 301 A C 0.915 178.566 177.584 0.112 0.000 1.199 301 A CA 0.547 52.639 52.037 0.092 0.000 0.851 301 A CB -0.050 18.993 19.000 0.072 0.000 1.118 301 A HN 2.275 nan 8.150 nan 0.000 0.525 302 V N 0.498 120.495 119.914 0.138 0.000 2.904 302 V HA 0.632 4.752 4.120 0.001 0.000 0.305 302 V C 1.215 177.426 176.094 0.195 0.000 1.067 302 V CA 0.105 62.502 62.300 0.162 0.000 1.044 302 V CB 0.820 32.780 31.823 0.228 0.000 1.050 302 V HN 1.110 nan 8.190 nan 0.000 0.475 303 A N 2.464 125.351 122.820 0.112 0.000 2.016 303 A HA 0.178 4.499 4.320 0.001 0.000 0.217 303 A C 1.200 178.785 177.584 0.002 0.000 1.162 303 A CA 0.680 52.754 52.037 0.061 0.000 0.662 303 A CB -0.491 18.424 19.000 -0.140 0.000 0.812 303 A HN 0.989 nan 8.150 nan 0.000 0.450 304 L N 0.885 122.102 121.223 -0.009 0.000 2.385 304 L HA 0.163 4.504 4.340 0.001 0.000 0.281 304 L C 1.069 177.891 176.870 -0.081 0.000 1.106 304 L CA 0.154 54.943 54.840 -0.085 0.000 0.856 304 L CB 0.352 42.401 42.059 -0.018 0.000 1.186 304 L HN 0.244 nan 8.230 nan 0.000 0.453 305 K N 1.724 121.945 120.400 -0.298 0.000 2.103 305 K HA -0.181 4.139 4.320 0.001 0.000 0.207 305 K C 2.051 178.609 176.600 -0.070 0.000 1.048 305 K CA 1.629 57.715 56.287 -0.335 0.000 0.930 305 K CB -0.145 32.066 32.500 -0.483 0.000 0.716 305 K HN 0.915 nan 8.250 nan 0.000 0.444 306 S N 0.611 116.282 115.700 -0.049 0.000 2.353 306 S HA -0.247 4.224 4.470 0.001 0.000 0.222 306 S C 2.109 176.774 174.600 0.109 0.000 1.035 306 S CA 1.196 59.410 58.200 0.023 0.000 1.025 306 S CB -0.718 62.491 63.200 0.015 0.000 0.902 306 S HN 0.382 nan 8.310 nan 0.000 0.440 307 Y N 2.396 122.694 120.300 -0.004 0.000 2.286 307 Y HA 0.111 4.662 4.550 0.001 0.000 0.293 307 Y C 2.506 178.440 175.900 0.057 0.000 1.124 307 Y CA 1.552 59.666 58.100 0.023 0.000 1.178 307 Y CB -0.662 37.810 38.460 0.020 0.000 1.010 307 Y HN 0.350 nan 8.280 nan 0.000 0.536 308 E N 0.937 121.180 120.200 0.072 0.000 2.209 308 E HA -0.261 4.090 4.350 0.001 0.000 0.196 308 E C 2.006 178.610 176.600 0.007 0.000 0.993 308 E CA 1.659 58.087 56.400 0.048 0.000 0.819 308 E CB -0.313 29.550 29.700 0.271 0.000 0.745 308 E HN 0.649 nan 8.360 nan 0.000 0.477 309 E N -0.077 120.141 120.200 0.029 0.000 2.153 309 E HA -0.208 4.142 4.350 0.001 0.000 0.194 309 E C 1.639 178.223 176.600 -0.027 0.000 0.988 309 E CA 1.386 57.799 56.400 0.021 0.000 0.811 309 E CB 0.029 29.748 29.700 0.032 0.000 0.746 309 E HN 0.441 nan 8.360 nan 0.000 0.466 310 E N 0.052 120.203 120.200 -0.082 0.000 2.076 310 E HA -0.100 4.251 4.350 0.001 0.000 0.190 310 E C 2.217 178.715 176.600 -0.169 0.000 0.979 310 E CA 0.686 57.019 56.400 -0.113 0.000 0.807 310 E CB 0.042 29.683 29.700 -0.098 0.000 0.761 310 E HN 0.315 nan 8.360 nan 0.000 0.454 311 L N 0.781 121.843 121.223 -0.269 0.000 2.109 311 L HA -0.054 4.287 4.340 0.001 0.000 0.207 311 L C 2.584 179.406 176.870 -0.079 0.000 1.086 311 L CA 0.645 55.365 54.840 -0.200 0.000 0.760 311 L CB -0.483 41.413 42.059 -0.272 0.000 0.910 311 L HN 0.128 nan 8.230 nan 0.000 0.437 312 A N 0.037 122.828 122.820 -0.048 0.000 2.093 312 A HA -0.212 4.108 4.320 0.001 0.000 0.222 312 A C 2.180 179.750 177.584 -0.024 0.000 1.162 312 A CA 1.488 53.514 52.037 -0.019 0.000 0.655 312 A CB -0.295 18.704 19.000 -0.001 0.000 0.805 312 A HN 0.239 nan 8.150 nan 0.000 0.461 313 K N 0.422 120.801 120.400 -0.034 0.000 2.228 313 K HA -0.044 4.277 4.320 0.001 0.000 0.202 313 K C 0.301 176.872 176.600 -0.048 0.000 1.051 313 K CA 0.350 56.615 56.287 -0.036 0.000 0.960 313 K CB -0.428 32.050 32.500 -0.036 0.000 0.743 313 K HN 0.526 nan 8.250 nan 0.000 0.458 314 D N 2.331 122.700 120.400 -0.052 0.000 2.371 314 D HA 0.014 4.655 4.640 0.001 0.000 0.256 314 D C -1.522 174.724 176.300 -0.090 0.000 1.193 314 D CA -2.050 51.904 54.000 -0.076 0.000 0.881 314 D CB 1.398 42.163 40.800 -0.059 0.000 1.143 314 D HN -0.079 nan 8.370 nan 0.000 0.473 315 P HA -0.124 nan 4.420 nan 0.000 0.220 315 P C 1.076 178.287 177.300 -0.148 0.000 1.148 315 P CA 0.809 63.837 63.100 -0.120 0.000 0.803 315 P CB 0.455 32.078 31.700 -0.128 0.000 0.782 316 R N -0.419 119.928 120.500 -0.255 0.000 2.075 316 R HA 0.011 4.352 4.340 0.001 0.000 0.232 316 R C 2.585 178.849 176.300 -0.060 0.000 1.126 316 R CA 1.043 56.901 56.100 -0.402 0.000 0.963 316 R CB -0.750 28.864 30.300 -1.144 0.000 0.858 316 R HN 0.228 nan 8.270 nan 0.000 0.435 317 I N 0.593 121.181 120.570 0.030 0.000 2.315 317 I HA -0.220 3.951 4.170 0.001 0.000 0.248 317 I C 2.542 178.701 176.117 0.070 0.000 1.117 317 I CA 1.021 62.405 61.300 0.140 0.000 1.404 317 I CB -0.267 37.806 38.000 0.123 0.000 1.071 317 I HN 0.184 nan 8.210 nan 0.000 0.419 318 A N 0.658 123.485 122.820 0.011 0.000 1.902 318 A HA -0.180 4.141 4.320 0.001 0.000 0.217 318 A C 2.515 180.101 177.584 0.003 0.000 1.181 318 A CA 1.866 53.901 52.037 -0.005 0.000 0.623 318 A CB -0.831 18.153 19.000 -0.027 0.000 0.818 318 A HN 0.422 nan 8.150 nan 0.000 0.443 319 A N -1.122 121.701 122.820 0.006 0.000 1.969 319 A HA -0.039 4.282 4.320 0.001 0.000 0.218 319 A C 2.276 179.892 177.584 0.052 0.000 1.169 319 A CA 2.176 54.224 52.037 0.018 0.000 0.635 319 A CB -1.157 17.849 19.000 0.010 0.000 0.810 319 A HN 0.433 nan 8.150 nan 0.000 0.445 320 T N 0.201 114.816 114.554 0.102 0.000 2.674 320 T HA -0.185 4.166 4.350 0.001 0.000 0.265 320 T C 1.958 176.697 174.700 0.065 0.000 1.039 320 T CA 1.949 64.122 62.100 0.122 0.000 1.150 320 T CB -0.328 68.650 68.868 0.184 0.000 0.864 320 T HN 0.456 nan 8.240 nan 0.000 0.427 321 M N 0.728 120.353 119.600 0.043 0.000 2.159 321 M HA -0.113 4.367 4.480 0.001 0.000 0.263 321 M C 2.438 178.729 176.300 -0.015 0.000 1.063 321 M CA 1.553 56.853 55.300 0.000 0.000 1.110 321 M CB -0.321 32.265 32.600 -0.023 0.000 1.374 321 M HN 0.326 nan 8.290 nan 0.000 0.411 322 E N 0.565 120.760 120.200 -0.009 0.000 2.072 322 E HA -0.195 4.155 4.350 0.001 0.000 0.191 322 E C 1.665 178.259 176.600 -0.011 0.000 0.985 322 E CA 1.273 57.663 56.400 -0.018 0.000 0.801 322 E CB 0.065 29.755 29.700 -0.017 0.000 0.750 322 E HN 0.468 nan 8.360 nan 0.000 0.452 323 N N 0.291 118.994 118.700 0.005 0.000 2.216 323 N HA -0.082 4.659 4.740 0.001 0.000 0.183 323 N C 1.714 177.237 175.510 0.021 0.000 1.017 323 N CA 1.092 54.149 53.050 0.012 0.000 0.861 323 N CB -0.169 38.329 38.487 0.019 0.000 0.986 323 N HN 0.266 nan 8.380 nan 0.000 0.428 324 A N 1.175 124.010 122.820 0.024 0.000 1.902 324 A HA -0.180 4.141 4.320 0.001 0.000 0.217 324 A C 2.227 179.807 177.584 -0.008 0.000 1.181 324 A CA 1.314 53.369 52.037 0.030 0.000 0.623 324 A CB -0.609 18.408 19.000 0.029 0.000 0.818 324 A HN 0.177 nan 8.150 nan 0.000 0.443 325 Q N -0.098 119.678 119.800 -0.041 0.000 2.135 325 Q HA -0.146 4.194 4.340 0.001 0.000 0.204 325 Q C 1.874 177.852 176.000 -0.037 0.000 0.981 325 Q CA 1.801 57.566 55.803 -0.062 0.000 0.856 325 Q CB -0.059 28.640 28.738 -0.065 0.000 0.902 325 Q HN 0.532 nan 8.270 nan 0.000 0.425 326 K N -0.569 119.821 120.400 -0.018 0.000 2.296 326 K HA 0.083 4.403 4.320 0.001 0.000 0.200 326 K C 0.936 177.540 176.600 0.006 0.000 1.048 326 K CA 0.747 57.029 56.287 -0.009 0.000 0.966 326 K CB -0.018 32.478 32.500 -0.006 0.000 0.754 326 K HN 0.221 nan 8.250 nan 0.000 0.466 327 G N 1.364 110.182 108.800 0.029 0.000 2.532 327 G HA2 0.243 4.203 3.960 0.001 0.000 0.291 327 G HA3 0.243 4.203 3.960 0.001 0.000 0.291 327 G C -0.969 173.991 174.900 0.100 0.000 1.349 327 G CA -0.348 44.794 45.100 0.070 0.000 1.038 327 G HN 0.154 nan 8.290 nan 0.000 0.518 328 E N -1.414 118.897 120.200 0.185 0.000 2.272 328 E HA 0.448 4.799 4.350 0.001 0.000 0.269 328 E C -0.934 175.916 176.600 0.416 0.000 0.877 328 E CA -0.905 55.650 56.400 0.258 0.000 0.755 328 E CB 2.119 31.975 29.700 0.260 0.000 1.192 328 E HN 0.413 nan 8.360 nan 0.000 0.422 329 I N 4.477 125.240 120.570 0.322 0.000 2.618 329 I HA 0.075 4.245 4.170 0.001 0.000 0.284 329 I C 0.142 176.493 176.117 0.389 0.000 1.146 329 I CA -0.059 61.446 61.300 0.341 0.000 1.425 329 I CB 0.358 38.501 38.000 0.239 0.000 1.383 329 I HN 0.718 nan 8.210 nan 0.000 0.562 330 M N 8.836 128.623 119.600 0.311 0.000 2.248 330 M HA 0.198 4.678 4.480 0.001 0.000 0.337 330 M C -2.123 174.202 176.300 0.041 0.000 1.121 330 M CA -1.170 54.030 55.300 -0.167 0.000 1.155 330 M CB 0.088 32.421 32.600 -0.445 0.000 1.514 330 M HN 0.382 nan 8.290 nan 0.000 0.452 331 P HA 0.043 nan 4.420 nan 0.000 0.272 331 P C -0.494 176.739 177.300 -0.112 0.000 1.240 331 P CA -0.031 62.929 63.100 -0.233 0.000 0.791 331 P CB 0.410 31.651 31.700 -0.766 0.000 0.978 332 N N 1.000 119.730 118.700 0.049 0.000 2.204 332 N HA 0.048 4.788 4.740 0.001 0.000 0.219 332 N C 0.323 175.862 175.510 0.049 0.000 1.151 332 N CA -0.274 52.826 53.050 0.085 0.000 0.867 332 N CB -0.858 37.783 38.487 0.256 0.000 1.043 332 N HN 0.373 nan 8.380 nan 0.000 0.516 333 I N -2.521 118.036 120.570 -0.021 0.000 2.813 333 I HA 0.223 4.393 4.170 0.001 0.000 0.287 333 I C -1.523 174.545 176.117 -0.081 0.000 1.196 333 I CA -1.411 59.878 61.300 -0.018 0.000 1.421 333 I CB 0.455 38.353 38.000 -0.170 0.000 1.365 333 I HN -0.265 nan 8.210 nan 0.000 0.591 334 P HA -0.191 nan 4.420 nan 0.000 0.217 334 P C 1.101 178.373 177.300 -0.047 0.000 1.148 334 P CA 1.545 64.608 63.100 -0.062 0.000 0.828 334 P CB 0.039 31.726 31.700 -0.022 0.000 0.783 335 Q N -2.055 117.686 119.800 -0.098 0.000 2.437 335 Q HA -0.017 4.324 4.340 0.001 0.000 0.210 335 Q C 1.915 177.973 176.000 0.097 0.000 0.972 335 Q CA 0.908 56.685 55.803 -0.043 0.000 0.903 335 Q CB -0.669 27.916 28.738 -0.254 0.000 0.967 335 Q HN 0.215 nan 8.270 nan 0.000 0.486 336 M N -0.254 119.357 119.600 0.019 0.000 2.149 336 M HA -0.158 4.322 4.480 0.001 0.000 0.261 336 M C 2.163 178.554 176.300 0.152 0.000 1.064 336 M CA 1.879 57.204 55.300 0.042 0.000 1.102 336 M CB -1.185 31.359 32.600 -0.094 0.000 1.369 336 M HN 0.359 nan 8.290 nan 0.000 0.408 337 S N 0.370 116.157 115.700 0.145 0.000 2.383 337 S HA -0.033 4.438 4.470 0.001 0.000 0.227 337 S C 2.101 176.864 174.600 0.272 0.000 1.026 337 S CA 1.143 59.447 58.200 0.173 0.000 0.981 337 S CB -0.475 62.815 63.200 0.150 0.000 0.818 337 S HN 0.414 nan 8.310 nan 0.000 0.472 338 A N 1.378 124.377 122.820 0.297 0.000 1.902 338 A HA 0.073 4.394 4.320 0.001 0.000 0.217 338 A C 1.978 179.718 177.584 0.259 0.000 1.181 338 A CA 1.442 53.662 52.037 0.305 0.000 0.623 338 A CB -1.201 17.944 19.000 0.240 0.000 0.818 338 A HN 0.675 nan 8.150 nan 0.000 0.443 339 F N -0.744 119.260 119.950 0.089 0.000 2.069 339 F HA -0.226 4.301 4.527 0.001 0.000 0.298 339 F C 2.094 177.872 175.800 -0.037 0.000 1.113 339 F CA 1.897 59.846 58.000 -0.085 0.000 1.214 339 F CB -0.659 38.150 39.000 -0.318 0.000 0.978 339 F HN 0.400 nan 8.300 nan 0.000 0.474 340 W N -1.061 120.097 121.300 -0.236 0.000 2.363 340 W HA -0.239 4.422 4.660 0.002 0.000 0.296 340 W C 2.343 178.685 176.519 -0.295 0.000 1.212 340 W CA 0.926 58.031 57.345 -0.400 0.000 1.260 340 W CB -0.630 28.676 29.460 -0.257 0.000 1.131 340 W HN 0.090 nan 8.180 nan 0.000 0.530 341 Y N -0.106 120.284 120.300 0.150 0.000 2.200 341 Y HA -0.184 4.366 4.550 0.001 0.000 0.290 341 Y C 2.441 178.358 175.900 0.028 0.000 1.137 341 Y CA 1.431 59.579 58.100 0.081 0.000 1.163 341 Y CB -1.436 37.068 38.460 0.073 0.000 0.988 341 Y HN -0.076 nan 8.280 nan 0.000 0.518 342 A N -0.483 122.418 122.820 0.135 0.000 1.902 342 A HA -0.129 4.192 4.320 0.001 0.000 0.217 342 A C 2.400 179.981 177.584 -0.004 0.000 1.181 342 A CA 1.965 54.032 52.037 0.050 0.000 0.623 342 A CB -1.178 17.840 19.000 0.029 0.000 0.818 342 A HN 0.240 nan 8.150 nan 0.000 0.443 343 V N 0.011 119.852 119.914 -0.121 0.000 2.427 343 V HA -0.221 3.899 4.120 0.001 0.000 0.248 343 V C 2.608 178.735 176.094 0.055 0.000 1.051 343 V CA 2.141 64.390 62.300 -0.084 0.000 1.048 343 V CB -0.839 30.803 31.823 -0.303 0.000 0.666 343 V HN 0.677 nan 8.190 nan 0.000 0.456 344 R N 0.108 120.662 120.500 0.089 0.000 2.083 344 R HA -0.183 4.158 4.340 0.001 0.000 0.237 344 R C 2.357 178.718 176.300 0.102 0.000 1.137 344 R CA 2.270 58.444 56.100 0.123 0.000 0.951 344 R CB -0.552 29.830 30.300 0.137 0.000 0.851 344 R HN 0.509 nan 8.270 nan 0.000 0.434 345 T N 0.694 115.304 114.554 0.095 0.000 2.708 345 T HA -0.123 4.227 4.350 0.001 0.000 0.266 345 T C 1.836 176.570 174.700 0.056 0.000 1.037 345 T CA 1.369 63.512 62.100 0.071 0.000 1.146 345 T CB -0.387 68.520 68.868 0.065 0.000 0.865 345 T HN 0.489 nan 8.240 nan 0.000 0.435 346 A N 1.037 123.888 122.820 0.053 0.000 1.892 346 A HA -0.104 4.216 4.320 0.001 0.000 0.218 346 A C 2.605 180.219 177.584 0.050 0.000 1.188 346 A CA 1.743 53.807 52.037 0.046 0.000 0.631 346 A CB -1.124 17.902 19.000 0.043 0.000 0.822 346 A HN 0.362 nan 8.150 nan 0.000 0.447 347 V N -0.015 119.940 119.914 0.069 0.000 2.307 347 V HA -0.243 3.878 4.120 0.001 0.000 0.245 347 V C 2.431 178.555 176.094 0.050 0.000 1.045 347 V CA 1.976 64.319 62.300 0.071 0.000 1.024 347 V CB -0.650 31.239 31.823 0.110 0.000 0.651 347 V HN 0.564 nan 8.190 nan 0.000 0.449 348 I N 0.535 121.137 120.570 0.052 0.000 2.252 348 I HA -0.203 3.968 4.170 0.001 0.000 0.245 348 I C 2.360 178.492 176.117 0.025 0.000 1.102 348 I CA 1.371 62.693 61.300 0.036 0.000 1.385 348 I CB -0.472 37.554 38.000 0.043 0.000 1.064 348 I HN 0.370 nan 8.210 nan 0.000 0.414 349 N N 1.289 120.006 118.700 0.028 0.000 2.084 349 N HA -0.131 4.610 4.740 0.001 0.000 0.190 349 N C 1.903 177.422 175.510 0.014 0.000 1.030 349 N CA 1.657 54.718 53.050 0.020 0.000 0.849 349 N CB -0.535 37.965 38.487 0.021 0.000 1.012 349 N HN 0.340 nan 8.380 nan 0.000 0.423 350 A N 0.972 123.802 122.820 0.016 0.000 1.877 350 A HA 0.048 4.369 4.320 0.001 0.000 0.216 350 A C 2.342 179.926 177.584 0.000 0.000 1.186 350 A CA 2.014 54.057 52.037 0.009 0.000 0.620 350 A CB -0.916 18.091 19.000 0.011 0.000 0.822 350 A HN 0.321 nan 8.150 nan 0.000 0.443 351 A N 0.093 122.912 122.820 -0.000 0.000 1.969 351 A HA -0.045 4.276 4.320 0.001 0.000 0.218 351 A C 2.421 179.996 177.584 -0.015 0.000 1.169 351 A CA 2.159 54.188 52.037 -0.014 0.000 0.635 351 A CB -0.782 18.207 19.000 -0.018 0.000 0.810 351 A HN 1.021 nan 8.150 nan 0.000 0.445 352 S N -2.027 113.669 115.700 -0.007 0.000 2.527 352 S HA 0.347 4.818 4.470 0.001 0.000 0.222 352 S C 1.487 176.083 174.600 -0.007 0.000 0.985 352 S CA 1.164 59.359 58.200 -0.008 0.000 0.921 352 S CB -0.258 62.940 63.200 -0.002 0.000 0.772 352 S HN 1.918 nan 8.310 nan 0.000 0.529 353 G N 1.685 110.482 108.800 -0.005 0.000 2.159 353 G HA2 -0.286 3.675 3.960 0.001 0.000 0.256 353 G HA3 -0.286 3.675 3.960 0.001 0.000 0.256 353 G C 0.908 175.808 174.900 -0.000 0.000 0.977 353 G CA 0.307 45.405 45.100 -0.004 0.000 0.652 353 G HN 0.524 nan 8.290 nan 0.000 0.531 354 R N -0.292 120.209 120.500 0.002 0.000 2.189 354 R HA 0.107 4.448 4.340 0.001 0.000 0.218 354 R C 1.035 177.339 176.300 0.006 0.000 1.074 354 R CA 1.131 57.234 56.100 0.005 0.000 0.991 354 R CB 0.083 30.387 30.300 0.007 0.000 0.883 354 R HN 0.580 nan 8.270 nan 0.000 0.457 355 Q N -0.629 119.175 119.800 0.007 0.000 2.462 355 Q HA 0.187 4.527 4.340 0.001 0.000 0.285 355 Q C -0.866 175.138 176.000 0.008 0.000 1.035 355 Q CA -0.622 55.186 55.803 0.009 0.000 0.799 355 Q CB 2.489 31.235 28.738 0.012 0.000 1.452 355 Q HN 0.048 nan 8.270 nan 0.000 0.404 356 T N -2.584 111.975 114.554 0.008 0.000 2.849 356 T HA 0.237 4.588 4.350 0.001 0.000 0.284 356 T C 1.345 176.051 174.700 0.010 0.000 1.004 356 T CA -0.658 61.447 62.100 0.008 0.000 1.021 356 T CB 0.667 69.540 68.868 0.009 0.000 1.013 356 T HN 0.318 nan 8.240 nan 0.000 0.527 357 V N 1.565 121.485 119.914 0.010 0.000 2.252 357 V HA -0.212 3.909 4.120 0.001 0.000 0.249 357 V C 2.459 178.561 176.094 0.014 0.000 1.056 357 V CA 2.455 64.762 62.300 0.012 0.000 1.022 357 V CB -1.089 30.740 31.823 0.011 0.000 0.641 357 V HN 0.916 nan 8.190 nan 0.000 0.445 358 D N -0.153 120.256 120.400 0.014 0.000 2.104 358 D HA -0.179 4.462 4.640 0.001 0.000 0.194 358 D C 2.225 178.534 176.300 0.014 0.000 0.994 358 D CA 1.674 55.683 54.000 0.014 0.000 0.830 358 D CB -0.247 40.561 40.800 0.014 0.000 0.959 358 D HN 0.641 nan 8.370 nan 0.000 0.452 359 E N 0.621 120.830 120.200 0.014 0.000 2.106 359 E HA -0.110 4.241 4.350 0.001 0.000 0.192 359 E C 2.114 178.725 176.600 0.017 0.000 0.984 359 E CA 0.997 57.406 56.400 0.015 0.000 0.806 359 E CB -0.161 29.547 29.700 0.013 0.000 0.750 359 E HN 0.260 nan 8.360 nan 0.000 0.458 360 A N 1.549 124.379 122.820 0.017 0.000 1.898 360 A HA -0.101 4.220 4.320 0.001 0.000 0.216 360 A C 2.222 179.820 177.584 0.023 0.000 1.181 360 A CA 0.974 53.023 52.037 0.021 0.000 0.620 360 A CB -0.505 18.509 19.000 0.023 0.000 0.819 360 A HN 0.128 nan 8.150 nan 0.000 0.442 361 L N -1.106 120.129 121.223 0.021 0.000 2.179 361 L HA -0.057 4.284 4.340 0.001 0.000 0.208 361 L C 2.534 179.415 176.870 0.018 0.000 1.096 361 L CA 1.426 56.279 54.840 0.022 0.000 0.779 361 L CB -0.319 41.751 42.059 0.018 0.000 0.922 361 L HN 0.434 nan 8.230 nan 0.000 0.443 362 K N 0.255 120.666 120.400 0.018 0.000 2.097 362 K HA -0.170 4.150 4.320 0.001 0.000 0.205 362 K C 1.559 178.172 176.600 0.022 0.000 1.050 362 K CA 1.372 57.670 56.287 0.018 0.000 0.938 362 K CB 0.138 32.648 32.500 0.017 0.000 0.718 362 K HN 0.154 nan 8.250 nan 0.000 0.442 363 D N 0.354 120.767 120.400 0.022 0.000 2.178 363 D HA -0.101 4.539 4.640 0.001 0.000 0.202 363 D C 1.692 178.009 176.300 0.029 0.000 0.974 363 D CA 1.192 55.207 54.000 0.025 0.000 0.841 363 D CB -0.077 40.738 40.800 0.024 0.000 0.953 363 D HN 0.344 nan 8.370 nan 0.000 0.478 364 A N 0.639 123.475 122.820 0.026 0.000 1.898 364 A HA -0.214 4.107 4.320 0.001 0.000 0.216 364 A C 2.162 179.764 177.584 0.030 0.000 1.181 364 A CA 1.807 53.859 52.037 0.025 0.000 0.620 364 A CB -0.659 18.349 19.000 0.014 0.000 0.819 364 A HN 0.178 nan 8.150 nan 0.000 0.442 365 Q N -0.275 119.540 119.800 0.026 0.000 2.061 365 Q HA -0.149 4.192 4.340 0.001 0.000 0.204 365 Q C 1.981 178.007 176.000 0.044 0.000 0.984 365 Q CA 2.701 58.520 55.803 0.027 0.000 0.846 365 Q CB -0.851 27.897 28.738 0.016 0.000 0.902 365 Q HN 0.544 nan 8.270 nan 0.000 0.421 366 T N 0.168 114.746 114.554 0.040 0.000 2.652 366 T HA -0.217 4.134 4.350 0.001 0.000 0.267 366 T C 1.698 176.430 174.700 0.054 0.000 1.039 366 T CA 1.645 63.771 62.100 0.044 0.000 1.153 366 T CB -0.362 68.527 68.868 0.035 0.000 0.863 366 T HN 0.376 nan 8.240 nan 0.000 0.428 367 R N 0.444 120.976 120.500 0.052 0.000 2.091 367 R HA -0.026 4.315 4.340 0.001 0.000 0.238 367 R C 2.340 178.692 176.300 0.086 0.000 1.136 367 R CA 1.471 57.608 56.100 0.061 0.000 0.959 367 R CB -0.435 29.899 30.300 0.056 0.000 0.856 367 R HN 0.416 nan 8.270 nan 0.000 0.437 368 I N -0.096 120.534 120.570 0.101 0.000 2.353 368 I HA -0.179 3.991 4.170 0.001 0.000 0.248 368 I C 2.035 178.255 176.117 0.173 0.000 1.119 368 I CA 1.598 62.990 61.300 0.153 0.000 1.417 368 I CB -0.234 37.853 38.000 0.146 0.000 1.078 368 I HN 0.350 nan 8.210 nan 0.000 0.421 369 T N -2.751 111.882 114.554 0.131 0.000 3.129 369 T HA 0.189 4.539 4.350 0.001 0.000 0.251 369 T C 0.354 175.112 174.700 0.098 0.000 1.117 369 T CA -0.244 61.934 62.100 0.131 0.000 1.034 369 T CB 0.152 69.087 68.868 0.111 0.000 0.968 369 T HN 0.051 nan 8.240 nan 0.000 0.526 370 K N 0.000 120.451 120.400 0.085 0.000 2.780 370 K HA 0.000 4.321 4.320 0.001 0.000 0.191 370 K CA 0.000 56.326 56.287 0.064 0.000 0.838 370 K CB 0.000 32.533 32.500 0.054 0.000 1.064 370 K HN 0.000 nan 8.250 nan 0.000 0.543