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 1zkb_1_A DATA FIRST_RESID 1 DATA SEQUENCE KIEEGKLVIW INGDKGYNGL AEVGKKFEKD TGIKVTVEHP DKLEEKFPQV DATA SEQUENCE AATGDGPDII FWHHDHFGGY AQSGLLAEIT PDKAFQDKLY PFTWDAVRYN DATA SEQUENCE GKLIAYPIAV MALSLIYNKD LLPNPPKTWE EIPALDKELK AKGKSALMFN DATA SEQUENCE LQEPEFTWPL IAADGGYAFK YENGKYDIKD VGVDNAGAKA GLTFLVDLIK DATA SEQUENCE NKHMNADTDY SIAEAAFNKG ETAMTINGPW AWSNIDTSKV NYGVTVLPTF DATA SEQUENCE KGQPSKPFVG VLSAGINAAS PNKELAKEFL ENYLLTDEGL EAVNKDKPLG DATA SEQUENCE AVALKSYEEE LAKDPRIAAT MENAQKGEIM PNIPQMSAFE YAVRTAVINA DATA SEQUENCE ASGRQTVDEA LKDAQTRITK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.561 176.600 -0.065 0.000 0.988 1 K CA 0.000 56.249 56.287 -0.063 0.000 0.838 1 K CB 0.000 32.470 32.500 -0.050 0.000 1.064 2 I N 1.834 122.361 120.570 -0.073 0.000 2.365 2 I HA 0.111 4.284 4.170 0.005 0.000 0.291 2 I C 0.611 176.695 176.117 -0.054 0.000 1.004 2 I CA -0.308 60.947 61.300 -0.074 0.000 1.311 2 I CB 1.217 39.161 38.000 -0.093 0.000 1.401 2 I HN 0.525 nan 8.210 nan 0.000 0.491 3 E N 6.824 126.996 120.200 -0.046 0.000 2.415 3 E HA -0.016 4.338 4.350 0.005 0.000 0.263 3 E C -0.283 176.298 176.600 -0.032 0.000 0.995 3 E CA -0.036 56.344 56.400 -0.034 0.000 0.915 3 E CB 0.786 30.470 29.700 -0.026 0.000 0.951 3 E HN 0.534 nan 8.360 nan 0.000 0.449 4 E N 2.234 122.420 120.200 -0.025 0.000 2.314 4 E HA 0.285 4.639 4.350 0.005 0.000 0.262 4 E C 0.461 177.054 176.600 -0.012 0.000 1.093 4 E CA 0.468 56.856 56.400 -0.019 0.000 0.908 4 E CB 0.922 30.613 29.700 -0.015 0.000 1.091 4 E HN 0.826 nan 8.360 nan 0.000 0.425 5 G N 1.931 110.729 108.800 -0.004 0.000 2.175 5 G HA2 -0.279 3.684 3.960 0.005 0.000 0.244 5 G HA3 -0.279 3.684 3.960 0.005 0.000 0.244 5 G C 0.017 174.923 174.900 0.010 0.000 0.982 5 G CA 0.913 46.015 45.100 0.004 0.000 0.641 5 G HN 0.636 nan 8.290 nan 0.000 0.527 6 K N -1.276 119.124 120.400 -0.000 0.000 2.367 6 K HA 0.873 5.196 4.320 0.005 0.000 0.272 6 K C -1.207 175.368 176.600 -0.042 0.000 1.046 6 K CA -1.302 54.982 56.287 -0.004 0.000 0.895 6 K CB 1.121 33.615 32.500 -0.011 0.000 1.512 6 K HN 0.249 nan 8.250 nan 0.000 0.433 7 L N 1.342 122.515 121.223 -0.082 0.000 2.410 7 L HA 0.563 4.907 4.340 0.005 0.000 0.270 7 L C -1.331 175.459 176.870 -0.134 0.000 0.983 7 L CA -1.283 53.465 54.840 -0.153 0.000 0.822 7 L CB 2.341 44.212 42.059 -0.313 0.000 1.285 7 L HN 0.407 nan 8.230 nan 0.000 0.409 8 V N 4.660 124.509 119.914 -0.108 0.000 2.409 8 V HA 0.505 4.628 4.120 0.005 0.000 0.291 8 V C -0.126 175.947 176.094 -0.036 0.000 1.020 8 V CA -0.308 61.962 62.300 -0.050 0.000 0.848 8 V CB 2.018 33.816 31.823 -0.041 0.000 0.990 8 V HN 0.495 nan 8.190 nan 0.000 0.430 9 I N 3.807 124.425 120.570 0.080 0.000 2.474 9 I HA 0.492 4.665 4.170 0.005 0.000 0.294 9 I C -1.139 175.269 176.117 0.484 0.000 1.005 9 I CA -0.442 60.980 61.300 0.204 0.000 1.113 9 I CB 2.153 40.265 38.000 0.188 0.000 1.289 9 I HN 0.488 nan 8.210 nan 0.000 0.436 10 W N 7.070 128.487 121.300 0.195 0.000 2.532 10 W HA 0.731 5.394 4.660 0.005 0.000 0.321 10 W C -0.535 176.165 176.519 0.302 0.000 1.037 10 W CA -1.003 56.461 57.345 0.199 0.000 1.220 10 W CB 1.418 30.974 29.460 0.160 0.000 1.361 10 W HN 0.194 nan 8.180 nan 0.000 0.468 11 I N 2.941 123.773 120.570 0.436 0.000 2.841 11 I HA 0.254 4.427 4.170 0.005 0.000 0.298 11 I C -0.425 175.880 176.117 0.314 0.000 1.304 11 I CA -0.819 60.702 61.300 0.367 0.000 1.019 11 I CB 1.756 39.840 38.000 0.140 0.000 1.282 11 I HN 0.319 nan 8.210 nan 0.000 0.432 12 N N 3.364 122.251 118.700 0.312 0.000 2.454 12 N HA 0.153 4.896 4.740 0.005 0.000 0.254 12 N C 1.130 176.737 175.510 0.162 0.000 1.228 12 N CA 1.252 54.454 53.050 0.253 0.000 0.900 12 N CB 1.350 39.949 38.487 0.187 0.000 1.089 12 N HN 0.744 nan 8.380 nan 0.000 0.449 13 G N 1.362 110.225 108.800 0.104 0.000 2.535 13 G HA2 -0.237 3.726 3.960 0.005 0.000 0.218 13 G HA3 -0.237 3.726 3.960 0.005 0.000 0.218 13 G C 0.791 175.681 174.900 -0.016 0.000 1.122 13 G CA 0.854 45.952 45.100 -0.004 0.000 0.769 13 G HN 0.855 nan 8.290 nan 0.000 0.549 14 D N -0.401 119.979 120.400 -0.034 0.000 2.340 14 D HA 0.042 4.685 4.640 0.005 0.000 0.220 14 D C 0.890 177.111 176.300 -0.132 0.000 1.039 14 D CA 0.230 54.179 54.000 -0.084 0.000 0.866 14 D CB 0.190 40.956 40.800 -0.056 0.000 0.913 14 D HN 0.020 nan 8.370 nan 0.000 0.523 15 K N 0.131 120.450 120.400 -0.135 0.000 2.240 15 K HA 0.508 4.831 4.320 0.005 0.000 0.237 15 K C 0.793 177.224 176.600 -0.282 0.000 1.027 15 K CA -0.680 55.514 56.287 -0.154 0.000 0.937 15 K CB 0.673 33.113 32.500 -0.100 0.000 1.171 15 K HN 0.020 nan 8.250 nan 0.000 0.479 16 G N 1.870 110.531 108.800 -0.233 0.000 3.101 16 G HA2 0.117 4.080 3.960 0.005 0.000 0.272 16 G HA3 0.117 4.080 3.960 0.005 0.000 0.272 16 G C 0.762 175.538 174.900 -0.206 0.000 0.801 16 G CA -0.195 44.737 45.100 -0.279 0.000 1.978 16 G HN 0.545 nan 8.290 nan 0.000 0.591 17 Y N 0.308 120.566 120.300 -0.070 0.000 2.274 17 Y HA -0.136 4.417 4.550 0.005 0.000 0.290 17 Y C 1.950 177.848 175.900 -0.004 0.000 1.145 17 Y CA 0.981 59.056 58.100 -0.042 0.000 1.203 17 Y CB -0.848 37.607 38.460 -0.008 0.000 0.984 17 Y HN 0.411 nan 8.280 nan 0.000 0.533 18 N N 0.600 119.487 118.700 0.313 0.000 2.309 18 N HA -0.047 4.696 4.740 0.005 0.000 0.182 18 N C 2.142 177.718 175.510 0.109 0.000 1.018 18 N CA 0.936 54.129 53.050 0.238 0.000 0.876 18 N CB -0.416 38.168 38.487 0.162 0.000 0.972 18 N HN 0.564 nan 8.380 nan 0.000 0.434 19 G N 1.211 110.034 108.800 0.038 0.000 2.414 19 G HA2 -0.164 3.799 3.960 0.005 0.000 0.215 19 G HA3 -0.164 3.799 3.960 0.005 0.000 0.215 19 G C 1.429 176.363 174.900 0.057 0.000 1.188 19 G CA 0.378 45.492 45.100 0.025 0.000 0.783 19 G HN 0.125 nan 8.290 nan 0.000 0.537 20 L N 0.897 122.151 121.223 0.052 0.000 2.079 20 L HA -0.093 4.250 4.340 0.005 0.000 0.210 20 L C 3.402 180.374 176.870 0.171 0.000 1.081 20 L CA 1.089 55.990 54.840 0.101 0.000 0.752 20 L CB -0.371 41.698 42.059 0.018 0.000 0.896 20 L HN 0.302 nan 8.230 nan 0.000 0.433 21 A N -0.619 122.284 122.820 0.138 0.000 1.902 21 A HA -0.201 4.123 4.320 0.005 0.000 0.217 21 A C 2.258 179.922 177.584 0.133 0.000 1.181 21 A CA 1.446 53.557 52.037 0.125 0.000 0.623 21 A CB -0.374 18.697 19.000 0.119 0.000 0.818 21 A HN 0.332 nan 8.150 nan 0.000 0.443 22 E N -0.098 120.176 120.200 0.122 0.000 2.085 22 E HA -0.137 4.217 4.350 0.005 0.000 0.194 22 E C 2.168 178.858 176.600 0.150 0.000 0.994 22 E CA 1.451 57.919 56.400 0.113 0.000 0.801 22 E CB -0.439 29.311 29.700 0.083 0.000 0.743 22 E HN 0.404 nan 8.360 nan 0.000 0.453 23 V N 0.491 120.513 119.914 0.180 0.000 2.515 23 V HA -0.168 3.955 4.120 0.005 0.000 0.250 23 V C 2.379 178.702 176.094 0.382 0.000 1.058 23 V CA 1.738 64.181 62.300 0.238 0.000 1.064 23 V CB -0.918 31.005 31.823 0.167 0.000 0.675 23 V HN 0.301 nan 8.190 nan 0.000 0.461 24 G N 0.255 109.266 108.800 0.352 0.000 2.418 24 G HA2 -0.228 3.735 3.960 0.005 0.000 0.217 24 G HA3 -0.228 3.735 3.960 0.005 0.000 0.217 24 G C 1.638 176.672 174.900 0.223 0.000 1.158 24 G CA 0.786 46.043 45.100 0.261 0.000 0.771 24 G HN 0.508 nan 8.290 nan 0.000 0.545 25 K N 0.186 120.690 120.400 0.173 0.000 2.057 25 K HA -0.018 4.305 4.320 0.005 0.000 0.206 25 K C 2.443 179.135 176.600 0.153 0.000 1.050 25 K CA 0.909 57.276 56.287 0.133 0.000 0.935 25 K CB -0.133 32.429 32.500 0.103 0.000 0.715 25 K HN 0.018 nan 8.250 nan 0.000 0.439 26 K N 1.127 121.646 120.400 0.197 0.000 2.032 26 K HA -0.161 4.162 4.320 0.005 0.000 0.209 26 K C 1.985 178.733 176.600 0.247 0.000 1.048 26 K CA 1.417 57.841 56.287 0.228 0.000 0.927 26 K CB -0.394 32.279 32.500 0.287 0.000 0.712 26 K HN 0.083 nan 8.250 nan 0.000 0.441 27 F N 2.071 122.041 119.950 0.034 0.000 2.102 27 F HA -0.170 4.361 4.527 0.006 0.000 0.298 27 F C 2.505 178.244 175.800 -0.101 0.000 1.105 27 F CA 2.092 59.949 58.000 -0.238 0.000 1.239 27 F CB -0.292 38.582 39.000 -0.210 0.000 0.991 27 F HN 0.233 nan 8.300 nan 0.000 0.474 28 E N 0.362 120.610 120.200 0.080 0.000 2.051 28 E HA -0.291 4.062 4.350 0.005 0.000 0.192 28 E C 2.397 178.966 176.600 -0.051 0.000 0.991 28 E CA 1.417 57.811 56.400 -0.009 0.000 0.799 28 E CB -0.302 29.434 29.700 0.060 0.000 0.748 28 E HN 0.396 nan 8.360 nan 0.000 0.449 29 K N 0.252 120.656 120.400 0.007 0.000 2.034 29 K HA -0.245 4.078 4.320 0.005 0.000 0.214 29 K C 1.749 178.337 176.600 -0.019 0.000 1.051 29 K CA 2.250 58.544 56.287 0.012 0.000 0.931 29 K CB -0.122 32.409 32.500 0.051 0.000 0.715 29 K HN 0.099 nan 8.250 nan 0.000 0.446 30 D N -1.021 119.360 120.400 -0.032 0.000 2.097 30 D HA -0.110 4.534 4.640 0.005 0.000 0.197 30 D C 1.838 178.053 176.300 -0.141 0.000 0.984 30 D CA 1.984 55.956 54.000 -0.046 0.000 0.826 30 D CB 0.012 40.840 40.800 0.047 0.000 0.973 30 D HN 0.512 nan 8.370 nan 0.000 0.460 31 T N -4.943 109.429 114.554 -0.303 0.000 2.971 31 T HA 0.379 4.732 4.350 0.005 0.000 0.252 31 T C 1.627 176.203 174.700 -0.205 0.000 1.022 31 T CA 0.657 62.567 62.100 -0.316 0.000 0.980 31 T CB 0.951 69.452 68.868 -0.610 0.000 1.044 31 T HN 0.171 nan 8.240 nan 0.000 0.501 32 G N 1.729 110.430 108.800 -0.166 0.000 2.157 32 G HA2 -0.154 3.809 3.960 0.005 0.000 0.248 32 G HA3 -0.154 3.809 3.960 0.005 0.000 0.248 32 G C -0.059 174.805 174.900 -0.061 0.000 0.979 32 G CA -0.009 45.041 45.100 -0.083 0.000 0.650 32 G HN 0.561 nan 8.290 nan 0.000 0.529 33 I N 1.259 121.775 120.570 -0.091 0.000 2.371 33 I HA 0.287 4.460 4.170 0.005 0.000 0.290 33 I C 0.858 177.033 176.117 0.096 0.000 1.028 33 I CA -0.853 60.461 61.300 0.024 0.000 1.345 33 I CB 1.338 39.412 38.000 0.123 0.000 1.407 33 I HN 0.177 nan 8.210 nan 0.000 0.501 34 K N 5.845 126.280 120.400 0.058 0.000 2.368 34 K HA 0.397 4.720 4.320 0.005 0.000 0.282 34 K C -1.265 175.345 176.600 0.016 0.000 1.035 34 K CA -0.209 56.101 56.287 0.039 0.000 0.973 34 K CB 0.857 33.366 32.500 0.015 0.000 0.957 34 K HN 0.418 nan 8.250 nan 0.000 0.474 35 V N 3.627 123.536 119.914 -0.010 0.000 2.443 35 V HA 0.216 4.339 4.120 0.005 0.000 0.293 35 V C -0.377 175.678 176.094 -0.066 0.000 1.021 35 V CA -0.787 61.445 62.300 -0.114 0.000 0.848 35 V CB 1.617 33.299 31.823 -0.236 0.000 0.998 35 V HN 0.902 nan 8.190 nan 0.000 0.424 36 T N 4.694 119.215 114.554 -0.056 0.000 2.807 36 T HA 0.701 5.054 4.350 0.005 0.000 0.279 36 T C -0.874 173.843 174.700 0.027 0.000 0.993 36 T CA -0.308 61.788 62.100 -0.005 0.000 0.970 36 T CB 1.363 70.238 68.868 0.011 0.000 0.950 36 T HN 0.369 nan 8.240 nan 0.000 0.441 37 V N 5.257 125.199 119.914 0.047 0.000 2.435 37 V HA 0.582 4.705 4.120 0.005 0.000 0.290 37 V C -0.072 176.061 176.094 0.065 0.000 1.030 37 V CA -0.743 61.614 62.300 0.096 0.000 0.881 37 V CB 1.558 33.440 31.823 0.099 0.000 0.983 37 V HN 0.909 nan 8.190 nan 0.000 0.445 38 E N 2.126 122.397 120.200 0.117 0.000 2.288 38 E HA 0.608 4.962 4.350 0.005 0.000 0.268 38 E C -1.229 175.278 176.600 -0.155 0.000 0.885 38 E CA -0.794 55.548 56.400 -0.097 0.000 0.767 38 E CB 2.078 31.720 29.700 -0.096 0.000 1.220 38 E HN 1.020 nan 8.360 nan 0.000 0.427 39 H N -0.438 118.468 119.070 -0.274 0.000 2.380 39 H HA 0.416 4.975 4.556 0.005 0.000 0.231 39 H C -2.820 172.349 175.328 -0.265 0.000 1.415 39 H CA -2.373 53.542 56.048 -0.221 0.000 1.433 39 H CB -0.293 29.402 29.762 -0.112 0.000 1.544 39 H HN 0.166 nan 8.280 nan 0.000 0.503 40 P HA 0.066 nan 4.420 nan 0.000 0.272 40 P C -0.057 177.137 177.300 -0.177 0.000 1.230 40 P CA -0.214 62.651 63.100 -0.390 0.000 0.788 40 P CB 0.882 32.185 31.700 -0.662 0.000 0.949 41 D N 1.628 121.958 120.400 -0.117 0.000 2.382 41 D HA 0.027 4.670 4.640 0.005 0.000 0.245 41 D C 0.306 176.573 176.300 -0.055 0.000 1.120 41 D CA 0.041 54.018 54.000 -0.038 0.000 0.890 41 D CB 0.322 41.105 40.800 -0.027 0.000 1.201 41 D HN 0.358 nan 8.370 nan 0.000 0.433 42 K N 0.616 121.007 120.400 -0.014 0.000 3.071 42 K HA -0.229 4.094 4.320 0.005 0.000 0.262 42 K C 1.296 177.845 176.600 -0.086 0.000 0.977 42 K CA -0.010 56.254 56.287 -0.039 0.000 0.721 42 K CB -1.430 31.054 32.500 -0.026 0.000 1.293 42 K HN 0.371 nan 8.250 nan 0.000 0.475 43 L N -0.275 120.889 121.223 -0.099 0.000 2.131 43 L HA -0.147 4.196 4.340 0.005 0.000 0.210 43 L C 2.295 179.126 176.870 -0.065 0.000 1.092 43 L CA 2.008 56.797 54.840 -0.084 0.000 0.759 43 L CB -0.520 41.508 42.059 -0.052 0.000 0.903 43 L HN 0.340 nan 8.230 nan 0.000 0.435 44 E N 1.064 120.992 120.200 -0.453 0.000 2.338 44 E HA -0.243 4.110 4.350 0.005 0.000 0.197 44 E C 1.468 177.972 176.600 -0.160 0.000 1.007 44 E CA 1.640 57.630 56.400 -0.684 0.000 0.849 44 E CB -0.339 28.198 29.700 -1.939 0.000 0.774 44 E HN 0.839 nan 8.360 nan 0.000 0.506 45 E N 0.655 120.802 120.200 -0.088 0.000 2.216 45 E HA 0.051 4.404 4.350 0.005 0.000 0.192 45 E C 2.003 178.639 176.600 0.059 0.000 0.973 45 E CA 0.148 56.562 56.400 0.023 0.000 0.851 45 E CB 0.143 29.846 29.700 0.004 0.000 0.804 45 E HN 0.198 nan 8.360 nan 0.000 0.477 46 K N 0.598 121.046 120.400 0.081 0.000 2.103 46 K HA -0.089 4.234 4.320 0.005 0.000 0.204 46 K C 1.935 178.655 176.600 0.200 0.000 1.052 46 K CA 0.799 57.169 56.287 0.139 0.000 0.945 46 K CB -0.180 32.414 32.500 0.157 0.000 0.722 46 K HN 0.010 nan 8.250 nan 0.000 0.443 47 F N 3.336 123.354 119.950 0.114 0.000 2.063 47 F HA -0.188 4.342 4.527 0.005 0.000 0.298 47 F C -1.067 174.584 175.800 -0.248 0.000 1.109 47 F CA 1.432 59.384 58.000 -0.080 0.000 1.212 47 F CB -0.929 37.934 39.000 -0.229 0.000 0.973 47 F HN 0.010 nan 8.300 nan 0.000 0.480 48 P HA -0.181 nan 4.420 nan 0.000 0.220 48 P C 1.090 178.229 177.300 -0.268 0.000 1.148 48 P CA 1.679 64.572 63.100 -0.346 0.000 0.803 48 P CB -0.168 31.492 31.700 -0.066 0.000 0.782 49 Q N 0.033 119.733 119.800 -0.167 0.000 2.033 49 Q HA -0.067 4.277 4.340 0.005 0.000 0.196 49 Q C 2.383 178.287 176.000 -0.161 0.000 0.970 49 Q CA 1.756 57.487 55.803 -0.119 0.000 0.828 49 Q CB -0.619 28.090 28.738 -0.048 0.000 0.895 49 Q HN 0.195 nan 8.270 nan 0.000 0.440 50 V N -1.929 117.879 119.914 -0.175 0.000 2.548 50 V HA -0.004 4.120 4.120 0.005 0.000 0.249 50 V C 2.115 178.011 176.094 -0.330 0.000 1.055 50 V CA 1.468 63.653 62.300 -0.191 0.000 1.065 50 V CB -1.064 30.693 31.823 -0.110 0.000 0.681 50 V HN 0.261 nan 8.190 nan 0.000 0.462 51 A N 0.780 123.259 122.820 -0.567 0.000 1.969 51 A HA 0.167 4.490 4.320 0.005 0.000 0.218 51 A C 2.418 179.756 177.584 -0.409 0.000 1.169 51 A CA 1.878 53.519 52.037 -0.661 0.000 0.635 51 A CB -0.886 17.363 19.000 -1.252 0.000 0.810 51 A HN 0.940 nan 8.150 nan 0.000 0.445 52 A N -0.254 122.368 122.820 -0.330 0.000 2.067 52 A HA -0.021 4.303 4.320 0.005 0.000 0.219 52 A C 2.092 179.579 177.584 -0.162 0.000 1.158 52 A CA 1.991 53.899 52.037 -0.214 0.000 0.661 52 A CB -0.931 17.970 19.000 -0.166 0.000 0.801 52 A HN 0.748 nan 8.150 nan 0.000 0.452 53 T N -4.747 109.710 114.554 -0.162 0.000 3.163 53 T HA 0.434 4.787 4.350 0.005 0.000 0.252 53 T C 1.185 175.811 174.700 -0.124 0.000 1.056 53 T CA 0.909 62.936 62.100 -0.121 0.000 0.947 53 T CB 0.055 68.865 68.868 -0.098 0.000 1.016 53 T HN 1.603 nan 8.240 nan 0.000 0.554 54 G N 0.896 109.602 108.800 -0.156 0.000 2.143 54 G HA2 -0.185 3.778 3.960 0.005 0.000 0.249 54 G HA3 -0.185 3.778 3.960 0.005 0.000 0.249 54 G C -0.304 174.505 174.900 -0.153 0.000 0.981 54 G CA 0.180 45.194 45.100 -0.145 0.000 0.665 54 G HN 0.595 nan 8.290 nan 0.000 0.528 55 D N -0.384 119.907 120.400 -0.183 0.000 2.666 55 D HA 0.672 5.315 4.640 0.005 0.000 0.252 55 D C 0.875 177.013 176.300 -0.270 0.000 1.143 55 D CA 0.675 54.568 54.000 -0.178 0.000 1.096 55 D CB 1.386 42.110 40.800 -0.127 0.000 1.260 55 D HN 1.356 nan 8.370 nan 0.000 0.633 56 G N 0.375 109.010 108.800 -0.275 0.000 2.566 56 G HA2 -0.076 3.887 3.960 0.005 0.000 0.599 56 G HA3 -0.076 3.887 3.960 0.005 0.000 0.599 56 G C -2.911 171.682 174.900 -0.511 0.000 1.292 56 G CA -0.840 43.969 45.100 -0.486 0.000 0.922 56 G HN 0.377 nan 8.290 nan 0.000 0.514 57 P HA 0.321 nan 4.420 nan 0.000 0.276 57 P C -0.030 177.108 177.300 -0.271 0.000 1.261 57 P CA -0.152 62.600 63.100 -0.581 0.000 0.800 57 P CB 1.072 32.201 31.700 -0.951 0.000 1.066 58 D N -0.107 120.182 120.400 -0.185 0.000 2.162 58 D HA 0.060 4.703 4.640 0.005 0.000 0.203 58 D C 0.703 176.948 176.300 -0.092 0.000 0.967 58 D CA 1.359 55.289 54.000 -0.116 0.000 0.840 58 D CB 0.320 41.055 40.800 -0.107 0.000 0.972 58 D HN 0.340 nan 8.370 nan 0.000 0.482 59 I N 0.731 121.247 120.570 -0.091 0.000 2.608 59 I HA 0.313 4.487 4.170 0.005 0.000 0.295 59 I C -0.968 175.134 176.117 -0.025 0.000 1.049 59 I CA -1.011 60.255 61.300 -0.057 0.000 1.063 59 I CB 2.922 40.932 38.000 0.016 0.000 1.248 59 I HN -0.225 nan 8.210 nan 0.000 0.424 60 I N 5.691 126.198 120.570 -0.105 0.000 2.499 60 I HA 0.492 4.665 4.170 0.005 0.000 0.288 60 I C -1.651 174.571 176.117 0.176 0.000 1.048 60 I CA -0.219 61.073 61.300 -0.013 0.000 1.062 60 I CB 1.276 38.927 38.000 -0.582 0.000 1.238 60 I HN 0.211 nan 8.210 nan 0.000 0.426 61 F N 7.678 127.825 119.950 0.328 0.000 2.427 61 F HA 0.644 5.175 4.527 0.006 0.000 0.346 61 F C -0.460 175.631 175.800 0.485 0.000 1.120 61 F CA -0.041 58.178 58.000 0.364 0.000 1.033 61 F CB 1.224 40.375 39.000 0.253 0.000 1.126 61 F HN 0.453 nan 8.300 nan 0.000 0.462 62 W N 3.485 124.947 121.300 0.269 0.000 3.173 62 W HA 0.125 4.788 4.660 0.005 0.000 0.313 62 W C -1.339 175.092 176.519 -0.146 0.000 1.228 62 W CA -0.845 56.565 57.345 0.108 0.000 1.185 62 W CB 1.027 30.608 29.460 0.202 0.000 1.390 62 W HN 0.535 nan 8.180 nan 0.000 0.568 63 H N 3.557 122.248 119.070 -0.633 0.000 3.125 63 H HA -0.094 4.465 4.556 0.005 0.000 0.310 63 H C 2.159 177.328 175.328 -0.264 0.000 0.980 63 H CA 1.716 57.543 56.048 -0.369 0.000 1.422 63 H CB 0.813 30.333 29.762 -0.403 0.000 1.432 63 H HN 0.401 nan 8.280 nan 0.000 0.577 64 H N 3.780 122.720 119.070 -0.216 0.000 2.518 64 H HA -0.171 4.388 4.556 0.005 0.000 0.294 64 H C 1.067 176.430 175.328 0.058 0.000 1.083 64 H CA 1.326 57.209 56.048 -0.275 0.000 1.264 64 H CB -0.143 29.511 29.762 -0.180 0.000 1.370 64 H HN 0.853 nan 8.280 nan 0.000 0.560 65 D N 0.161 120.374 120.400 -0.312 0.000 2.384 65 D HA -0.181 4.462 4.640 0.005 0.000 0.222 65 D C 1.519 177.720 176.300 -0.166 0.000 0.976 65 D CA 0.812 54.604 54.000 -0.346 0.000 0.915 65 D CB -0.887 39.632 40.800 -0.469 0.000 0.896 65 D HN 0.595 nan 8.370 nan 0.000 0.523 66 H N -1.603 117.399 119.070 -0.113 0.000 2.654 66 H HA 0.113 4.673 4.556 0.006 0.000 0.264 66 H C 0.796 175.864 175.328 -0.433 0.000 0.954 66 H CA -0.079 55.816 56.048 -0.255 0.000 1.199 66 H CB 0.270 29.887 29.762 -0.241 0.000 1.446 66 H HN 0.089 nan 8.280 nan 0.000 0.516 67 F N 0.775 120.574 119.950 -0.253 0.000 2.407 67 F HA 0.027 4.557 4.527 0.005 0.000 0.299 67 F C 2.473 178.248 175.800 -0.041 0.000 1.097 67 F CA 0.711 58.627 58.000 -0.140 0.000 1.422 67 F CB -0.859 38.200 39.000 0.097 0.000 1.067 67 F HN 0.131 nan 8.300 nan 0.000 0.539 68 G N -0.155 108.738 108.800 0.155 0.000 2.402 68 G HA2 -0.148 3.815 3.960 0.005 0.000 0.216 68 G HA3 -0.148 3.815 3.960 0.005 0.000 0.216 68 G C 2.078 177.014 174.900 0.061 0.000 1.162 68 G CA 0.785 45.984 45.100 0.165 0.000 0.777 68 G HN 0.463 nan 8.290 nan 0.000 0.539 69 G N -0.336 108.459 108.800 -0.008 0.000 2.422 69 G HA2 -0.130 3.833 3.960 0.005 0.000 0.218 69 G HA3 -0.130 3.833 3.960 0.005 0.000 0.218 69 G C 1.622 176.608 174.900 0.144 0.000 1.140 69 G CA 0.848 45.964 45.100 0.026 0.000 0.775 69 G HN 0.353 nan 8.290 nan 0.000 0.545 70 Y N 1.228 121.549 120.300 0.035 0.000 2.163 70 Y HA 0.088 4.641 4.550 0.005 0.000 0.288 70 Y C 3.093 178.913 175.900 -0.134 0.000 1.136 70 Y CA 0.108 58.211 58.100 0.005 0.000 1.147 70 Y CB -1.173 37.309 38.460 0.035 0.000 0.987 70 Y HN 0.261 nan 8.280 nan 0.000 0.509 71 A N -0.172 122.597 122.820 -0.086 0.000 1.930 71 A HA -0.238 4.085 4.320 0.005 0.000 0.217 71 A C 2.256 179.417 177.584 -0.705 0.000 1.175 71 A CA 1.579 53.331 52.037 -0.475 0.000 0.627 71 A CB -0.852 17.695 19.000 -0.757 0.000 0.815 71 A HN 0.518 nan 8.150 nan 0.000 0.443 72 Q N -0.300 119.193 119.800 -0.513 0.000 2.234 72 Q HA -0.103 4.240 4.340 0.005 0.000 0.206 72 Q C 1.078 177.024 176.000 -0.090 0.000 0.980 72 Q CA 1.559 57.238 55.803 -0.205 0.000 0.869 72 Q CB -0.082 28.672 28.738 0.027 0.000 0.912 72 Q HN 0.526 nan 8.270 nan 0.000 0.436 73 S N -0.811 114.840 115.700 -0.081 0.000 2.582 73 S HA 0.238 4.711 4.470 0.005 0.000 0.234 73 S C 0.497 175.050 174.600 -0.079 0.000 0.961 73 S CA 0.356 58.525 58.200 -0.051 0.000 0.953 73 S CB 0.793 63.975 63.200 -0.029 0.000 0.800 73 S HN 0.659 nan 8.310 nan 0.000 0.471 74 G N 1.755 110.487 108.800 -0.112 0.000 2.283 74 G HA2 -0.257 3.706 3.960 0.005 0.000 0.280 74 G HA3 -0.257 3.706 3.960 0.005 0.000 0.280 74 G C 0.500 175.343 174.900 -0.095 0.000 1.029 74 G CA 0.382 45.423 45.100 -0.098 0.000 0.840 74 G HN 0.569 nan 8.290 nan 0.000 0.505 75 L N -1.432 119.736 121.223 -0.092 0.000 2.558 75 L HA 0.350 4.693 4.340 0.005 0.000 0.225 75 L C 1.141 177.991 176.870 -0.033 0.000 1.128 75 L CA 0.399 55.176 54.840 -0.105 0.000 0.868 75 L CB -0.039 41.937 42.059 -0.137 0.000 1.006 75 L HN 0.251 nan 8.230 nan 0.000 0.454 76 L N -0.353 120.844 121.223 -0.042 0.000 2.386 76 L HA 0.636 4.980 4.340 0.005 0.000 0.271 76 L C 0.026 176.878 176.870 -0.031 0.000 0.993 76 L CA -0.629 54.186 54.840 -0.042 0.000 0.819 76 L CB 1.915 43.922 42.059 -0.088 0.000 1.294 76 L HN -0.148 nan 8.230 nan 0.000 0.414 77 A N 1.756 124.567 122.820 -0.016 0.000 2.322 77 A HA 0.304 4.627 4.320 0.005 0.000 0.269 77 A C -0.100 177.494 177.584 0.017 0.000 1.094 77 A CA -0.286 51.751 52.037 0.000 0.000 0.807 77 A CB 0.550 19.552 19.000 0.004 0.000 1.047 77 A HN 0.794 nan 8.150 nan 0.000 0.487 78 E N 0.975 121.189 120.200 0.023 0.000 2.316 78 E HA 0.356 4.709 4.350 0.005 0.000 0.275 78 E C -0.061 176.548 176.600 0.016 0.000 1.029 78 E CA -0.292 56.125 56.400 0.028 0.000 0.871 78 E CB 0.317 30.036 29.700 0.030 0.000 1.022 78 E HN 0.552 nan 8.360 nan 0.000 0.418 79 I N 1.294 121.860 120.570 -0.006 0.000 2.834 79 I HA 0.362 4.535 4.170 0.005 0.000 0.305 79 I C 0.372 176.456 176.117 -0.056 0.000 1.008 79 I CA -0.591 60.691 61.300 -0.029 0.000 1.273 79 I CB 1.646 39.536 38.000 -0.183 0.000 1.432 79 I HN 0.451 nan 8.210 nan 0.000 0.557 80 T N -0.008 114.531 114.554 -0.024 0.000 3.483 80 T HA 0.423 4.776 4.350 0.005 0.000 0.258 80 T C -2.327 172.352 174.700 -0.035 0.000 1.013 80 T CA -1.157 60.924 62.100 -0.032 0.000 1.078 80 T CB -0.488 68.378 68.868 -0.003 0.000 1.111 80 T HN 0.587 nan 8.240 nan 0.000 0.538 81 P HA 0.257 nan 4.420 nan 0.000 0.276 81 P C -0.270 177.012 177.300 -0.030 0.000 1.235 81 P CA -0.023 63.068 63.100 -0.015 0.000 0.772 81 P CB 0.897 32.643 31.700 0.076 0.000 0.871 82 D N 1.847 122.269 120.400 0.037 0.000 2.384 82 D HA 0.022 4.665 4.640 0.005 0.000 0.244 82 D C 1.294 177.599 176.300 0.008 0.000 1.251 82 D CA -0.455 53.553 54.000 0.014 0.000 0.961 82 D CB 0.729 41.551 40.800 0.037 0.000 1.116 82 D HN 0.275 nan 8.370 nan 0.000 0.484 83 K N -0.371 120.016 120.400 -0.022 0.000 2.063 83 K HA -0.229 4.094 4.320 0.005 0.000 0.208 83 K C 1.938 178.537 176.600 -0.001 0.000 1.048 83 K CA 1.463 57.725 56.287 -0.041 0.000 0.928 83 K CB -0.483 31.996 32.500 -0.035 0.000 0.713 83 K HN 0.497 nan 8.250 nan 0.000 0.442 84 A N 0.631 123.475 122.820 0.040 0.000 1.902 84 A HA -0.169 4.154 4.320 0.005 0.000 0.217 84 A C 2.003 179.637 177.584 0.083 0.000 1.181 84 A CA 1.395 53.464 52.037 0.053 0.000 0.623 84 A CB -0.812 18.226 19.000 0.063 0.000 0.818 84 A HN 0.523 nan 8.150 nan 0.000 0.443 85 F N 0.698 120.670 119.950 0.036 0.000 2.134 85 F HA -0.178 4.352 4.527 0.005 0.000 0.299 85 F C 2.502 178.405 175.800 0.171 0.000 1.097 85 F CA 2.091 60.153 58.000 0.103 0.000 1.264 85 F CB -0.295 38.788 39.000 0.139 0.000 1.001 85 F HN 0.308 nan 8.300 nan 0.000 0.479 86 Q N -0.247 119.629 119.800 0.127 0.000 2.124 86 Q HA -0.221 4.122 4.340 0.005 0.000 0.202 86 Q C 1.349 177.445 176.000 0.159 0.000 0.977 86 Q CA 1.725 57.544 55.803 0.027 0.000 0.850 86 Q CB -0.339 28.105 28.738 -0.489 0.000 0.901 86 Q HN 0.401 nan 8.270 nan 0.000 0.429 87 D N 0.061 120.473 120.400 0.020 0.000 2.378 87 D HA -0.073 4.570 4.640 0.005 0.000 0.227 87 D C 1.211 177.477 176.300 -0.058 0.000 1.012 87 D CA 0.607 54.611 54.000 0.007 0.000 0.905 87 D CB 0.146 40.940 40.800 -0.011 0.000 0.895 87 D HN 0.015 nan 8.370 nan 0.000 0.532 88 K N -0.229 120.089 120.400 -0.137 0.000 2.365 88 K HA 0.129 4.452 4.320 0.005 0.000 0.197 88 K C 0.641 177.079 176.600 -0.271 0.000 1.042 88 K CA 0.275 56.417 56.287 -0.242 0.000 0.987 88 K CB 0.610 32.859 32.500 -0.419 0.000 0.779 88 K HN 0.239 nan 8.250 nan 0.000 0.484 89 L N 0.140 121.248 121.223 -0.192 0.000 2.319 89 L HA 0.345 4.688 4.340 0.005 0.000 0.267 89 L C -0.225 176.492 176.870 -0.255 0.000 1.011 89 L CA -1.437 53.228 54.840 -0.291 0.000 0.818 89 L CB 0.599 42.440 42.059 -0.363 0.000 1.316 89 L HN -0.104 nan 8.230 nan 0.000 0.432 90 Y N 1.295 121.506 120.300 -0.147 0.000 2.717 90 Y HA -0.015 4.538 4.550 0.005 0.000 0.330 90 Y C -1.427 174.414 175.900 -0.098 0.000 1.217 90 Y CA -0.957 57.102 58.100 -0.069 0.000 1.506 90 Y CB -0.112 38.325 38.460 -0.038 0.000 1.268 90 Y HN 0.427 nan 8.280 nan 0.000 0.561 91 P HA -0.260 nan 4.420 nan 0.000 0.216 91 P C 1.466 178.913 177.300 0.245 0.000 1.153 91 P CA 1.769 65.047 63.100 0.297 0.000 0.858 91 P CB -0.141 31.717 31.700 0.264 0.000 0.789 92 F N -0.035 120.010 119.950 0.159 0.000 2.269 92 F HA -0.152 4.378 4.527 0.006 0.000 0.301 92 F C 1.862 177.683 175.800 0.034 0.000 1.082 92 F CA 1.629 59.687 58.000 0.096 0.000 1.360 92 F CB -2.318 36.714 39.000 0.054 0.000 1.041 92 F HN -0.090 nan 8.300 nan 0.000 0.512 93 T N -3.178 110.838 114.554 -0.896 0.000 2.867 93 T HA -0.234 4.119 4.350 0.005 0.000 0.268 93 T C 1.539 175.987 174.700 -0.421 0.000 1.057 93 T CA 1.245 62.882 62.100 -0.772 0.000 1.136 93 T CB -1.314 67.033 68.868 -0.869 0.000 0.874 93 T HN 0.592 nan 8.240 nan 0.000 0.466 94 W N 1.997 123.208 121.300 -0.148 0.000 2.421 94 W HA 0.071 4.734 4.660 0.005 0.000 0.270 94 W C 1.807 178.314 176.519 -0.020 0.000 1.233 94 W CA 0.179 57.488 57.345 -0.060 0.000 1.226 94 W CB -0.118 29.328 29.460 -0.023 0.000 1.121 94 W HN 0.246 nan 8.180 nan 0.000 0.579 95 D N -0.238 120.272 120.400 0.183 0.000 2.312 95 D HA -0.044 4.599 4.640 0.005 0.000 0.211 95 D C 2.019 178.313 176.300 -0.010 0.000 0.964 95 D CA 1.113 55.198 54.000 0.142 0.000 0.877 95 D CB -0.241 40.641 40.800 0.137 0.000 0.924 95 D HN 0.171 nan 8.370 nan 0.000 0.515 96 A N 0.405 123.171 122.820 -0.089 0.000 2.178 96 A HA 0.037 4.360 4.320 0.005 0.000 0.211 96 A C 1.629 179.179 177.584 -0.057 0.000 1.157 96 A CA 0.342 52.236 52.037 -0.237 0.000 0.780 96 A CB 0.147 18.765 19.000 -0.637 0.000 0.828 96 A HN 0.164 nan 8.150 nan 0.000 0.476 97 V N -2.923 117.030 119.914 0.065 0.000 2.940 97 V HA 0.468 4.591 4.120 0.005 0.000 0.366 97 V C 0.065 176.308 176.094 0.249 0.000 1.353 97 V CA -0.556 61.857 62.300 0.189 0.000 1.232 97 V CB -0.742 31.186 31.823 0.174 0.000 1.278 97 V HN 0.336 nan 8.190 nan 0.000 0.546 98 R N 0.870 121.514 120.500 0.241 0.000 2.445 98 R HA 0.533 4.876 4.340 0.005 0.000 0.308 98 R C -1.806 174.660 176.300 0.278 0.000 0.961 98 R CA -0.814 55.428 56.100 0.236 0.000 0.862 98 R CB 1.921 32.346 30.300 0.209 0.000 1.144 98 R HN 0.520 nan 8.270 nan 0.000 0.447 99 Y N 5.098 125.486 120.300 0.147 0.000 2.388 99 Y HA 0.160 4.713 4.550 0.005 0.000 0.328 99 Y C -0.271 175.691 175.900 0.104 0.000 0.963 99 Y CA -0.942 57.241 58.100 0.137 0.000 1.240 99 Y CB 0.699 39.235 38.460 0.126 0.000 1.118 99 Y HN 0.894 nan 8.280 nan 0.000 0.484 100 N N 4.534 122.933 118.700 -0.502 0.000 2.705 100 N HA -0.214 4.529 4.740 0.005 0.000 0.255 100 N C 0.895 176.311 175.510 -0.158 0.000 1.008 100 N CA 1.933 54.744 53.050 -0.399 0.000 0.742 100 N CB -1.052 37.055 38.487 -0.633 0.000 0.906 100 N HN 1.476 nan 8.380 nan 0.000 0.541 101 G N -1.118 107.643 108.800 -0.064 0.000 2.304 101 G HA2 -0.357 3.607 3.960 0.005 0.000 0.252 101 G HA3 -0.357 3.607 3.960 0.005 0.000 0.252 101 G C 0.018 174.929 174.900 0.018 0.000 1.014 101 G CA 0.707 45.792 45.100 -0.025 0.000 0.619 101 G HN 0.628 nan 8.290 nan 0.000 0.525 102 K N 0.810 121.244 120.400 0.057 0.000 2.227 102 K HA 0.588 4.911 4.320 0.005 0.000 0.280 102 K C 0.474 177.150 176.600 0.125 0.000 1.041 102 K CA -0.675 55.664 56.287 0.088 0.000 0.905 102 K CB 1.473 34.048 32.500 0.125 0.000 1.068 102 K HN 0.214 nan 8.250 nan 0.000 0.470 103 L N 4.853 126.122 121.223 0.076 0.000 2.477 103 L HA 0.023 4.366 4.340 0.005 0.000 0.272 103 L C 0.718 177.645 176.870 0.096 0.000 1.157 103 L CA -0.017 54.879 54.840 0.092 0.000 0.889 103 L CB 0.020 42.080 42.059 0.003 0.000 1.158 103 L HN 0.672 nan 8.230 nan 0.000 0.473 104 I N 0.602 121.264 120.570 0.153 0.000 3.947 104 I HA 0.689 4.862 4.170 0.005 0.000 0.327 104 I C 0.150 176.355 176.117 0.147 0.000 1.519 104 I CA -0.334 61.043 61.300 0.129 0.000 1.122 104 I CB 0.437 38.525 38.000 0.147 0.000 1.146 104 I HN 0.430 nan 8.210 nan 0.000 0.442 105 A N -0.241 122.672 122.820 0.155 0.000 2.569 105 A HA 0.693 5.017 4.320 0.005 0.000 0.292 105 A C -2.106 175.554 177.584 0.127 0.000 1.032 105 A CA -0.571 51.599 52.037 0.222 0.000 0.669 105 A CB 0.377 19.682 19.000 0.509 0.000 1.290 105 A HN 0.108 nan 8.150 nan 0.000 0.422 106 Y N 1.526 121.929 120.300 0.171 0.000 2.335 106 Y HA 0.495 5.049 4.550 0.006 0.000 0.339 106 Y C -1.968 173.891 175.900 -0.067 0.000 0.987 106 Y CA -1.837 56.321 58.100 0.097 0.000 1.140 106 Y CB 1.560 40.095 38.460 0.126 0.000 1.173 106 Y HN 0.447 nan 8.280 nan 0.000 0.486 107 P HA 0.106 nan 4.420 nan 0.000 0.275 107 P C -0.089 177.155 177.300 -0.093 0.000 1.227 107 P CA 0.091 63.065 63.100 -0.210 0.000 0.781 107 P CB 1.837 33.260 31.700 -0.461 0.000 0.906 108 I N 0.692 121.244 120.570 -0.030 0.000 3.518 108 I HA 0.287 4.460 4.170 0.005 0.000 0.260 108 I C 1.138 177.265 176.117 0.016 0.000 1.148 108 I CA 0.274 61.605 61.300 0.052 0.000 1.440 108 I CB -1.058 37.053 38.000 0.184 0.000 1.485 108 I HN 0.316 nan 8.210 nan 0.000 0.456 109 A N 0.898 123.712 122.820 -0.010 0.000 2.469 109 A HA 0.756 5.080 4.320 0.005 0.000 0.299 109 A C -1.059 176.493 177.584 -0.055 0.000 1.098 109 A CA -0.374 51.655 52.037 -0.013 0.000 0.737 109 A CB 2.038 21.040 19.000 0.003 0.000 1.312 109 A HN -0.098 nan 8.150 nan 0.000 0.414 110 V N 1.101 121.003 119.914 -0.020 0.000 2.555 110 V HA 0.655 4.778 4.120 0.005 0.000 0.302 110 V C -0.648 175.455 176.094 0.015 0.000 1.038 110 V CA -0.281 62.017 62.300 -0.004 0.000 0.887 110 V CB 1.448 33.313 31.823 0.070 0.000 0.991 110 V HN 0.907 nan 8.190 nan 0.000 0.434 111 M N 3.496 123.110 119.600 0.024 0.000 2.535 111 M HA 0.925 5.409 4.480 0.005 0.000 0.314 111 M C -0.385 175.981 176.300 0.111 0.000 1.153 111 M CA -0.186 55.152 55.300 0.063 0.000 0.924 111 M CB 2.301 34.958 32.600 0.096 0.000 1.710 111 M HN 0.876 nan 8.290 nan 0.000 0.451 112 A N 1.732 124.610 122.820 0.097 0.000 2.590 112 A HA 0.695 5.018 4.320 0.005 0.000 0.294 112 A C -1.695 175.904 177.584 0.025 0.000 1.046 112 A CA -0.891 51.204 52.037 0.097 0.000 0.684 112 A CB 0.978 20.020 19.000 0.069 0.000 1.279 112 A HN 0.791 nan 8.150 nan 0.000 0.415 113 L N 1.554 122.793 121.223 0.027 0.000 2.456 113 L HA 0.466 4.809 4.340 0.005 0.000 0.272 113 L C 0.609 177.466 176.870 -0.022 0.000 1.189 113 L CA 0.107 54.924 54.840 -0.038 0.000 0.846 113 L CB 1.162 43.207 42.059 -0.024 0.000 1.111 113 L HN 0.761 nan 8.230 nan 0.000 0.475 114 S N 1.789 117.475 115.700 -0.024 0.000 2.704 114 S HA 0.575 5.048 4.470 0.005 0.000 0.296 114 S C -1.032 173.548 174.600 -0.033 0.000 1.138 114 S CA -0.638 57.559 58.200 -0.004 0.000 0.875 114 S CB 2.065 65.300 63.200 0.059 0.000 1.151 114 S HN 0.361 nan 8.310 nan 0.000 0.500 115 L N 2.203 123.399 121.223 -0.044 0.000 2.265 115 L HA 0.583 4.927 4.340 0.005 0.000 0.288 115 L C -1.292 175.579 176.870 0.001 0.000 1.058 115 L CA 0.105 54.901 54.840 -0.073 0.000 0.809 115 L CB -0.063 41.924 42.059 -0.120 0.000 1.179 115 L HN 0.526 nan 8.230 nan 0.000 0.429 116 I N 6.411 126.940 120.570 -0.068 0.000 2.404 116 I HA 0.383 4.556 4.170 0.005 0.000 0.293 116 I C -0.997 175.108 176.117 -0.019 0.000 0.992 116 I CA -0.800 60.433 61.300 -0.111 0.000 1.149 116 I CB 1.259 39.027 38.000 -0.386 0.000 1.315 116 I HN 0.630 nan 8.210 nan 0.000 0.446 117 Y N 4.120 124.448 120.300 0.047 0.000 2.581 117 Y HA 0.499 5.052 4.550 0.005 0.000 0.345 117 Y C -0.737 175.386 175.900 0.371 0.000 1.036 117 Y CA -1.567 56.667 58.100 0.225 0.000 1.042 117 Y CB 0.842 39.344 38.460 0.070 0.000 1.289 117 Y HN 0.426 nan 8.280 nan 0.000 0.471 118 N N 2.604 121.508 118.700 0.340 0.000 2.415 118 N HA 0.119 4.862 4.740 0.005 0.000 0.246 118 N C 0.256 175.816 175.510 0.083 0.000 1.078 118 N CA 0.027 53.120 53.050 0.072 0.000 0.942 118 N CB 0.893 39.336 38.487 -0.073 0.000 1.140 118 N HN 0.882 nan 8.380 nan 0.000 0.501 119 K N 1.820 122.190 120.400 -0.051 0.000 2.152 119 K HA -0.138 4.185 4.320 0.005 0.000 0.206 119 K C 0.472 177.101 176.600 0.048 0.000 1.048 119 K CA 1.225 57.533 56.287 0.036 0.000 0.933 119 K CB 0.329 32.786 32.500 -0.071 0.000 0.721 119 K HN 0.542 nan 8.250 nan 0.000 0.447 120 D N 0.717 121.119 120.400 0.003 0.000 2.137 120 D HA -0.073 4.570 4.640 0.005 0.000 0.202 120 D C 1.992 178.298 176.300 0.011 0.000 0.970 120 D CA 0.910 54.908 54.000 -0.003 0.000 0.837 120 D CB -0.033 40.751 40.800 -0.027 0.000 0.981 120 D HN 0.143 nan 8.370 nan 0.000 0.475 121 L N -0.171 121.062 121.223 0.016 0.000 2.109 121 L HA 0.032 4.375 4.340 0.005 0.000 0.207 121 L C 0.998 177.898 176.870 0.050 0.000 1.086 121 L CA 0.674 55.527 54.840 0.023 0.000 0.760 121 L CB 0.141 42.209 42.059 0.014 0.000 0.910 121 L HN -0.089 nan 8.230 nan 0.000 0.437 122 L N 0.013 121.297 121.223 0.101 0.000 2.462 122 L HA 0.232 4.575 4.340 0.005 0.000 0.255 122 L C -1.859 175.094 176.870 0.139 0.000 1.076 122 L CA -1.280 53.622 54.840 0.102 0.000 0.920 122 L CB 1.943 44.070 42.059 0.114 0.000 1.214 122 L HN -0.180 nan 8.230 nan 0.000 0.472 123 P HA -0.052 nan 4.420 nan 0.000 0.220 123 P C -0.480 176.832 177.300 0.020 0.000 1.148 123 P CA 1.074 64.219 63.100 0.076 0.000 0.803 123 P CB 0.224 31.941 31.700 0.028 0.000 0.782 124 N N -0.319 118.348 118.700 -0.055 0.000 2.664 124 N HA 0.205 4.948 4.740 0.005 0.000 0.257 124 N C -2.662 172.715 175.510 -0.222 0.000 1.108 124 N CA -1.597 51.368 53.050 -0.141 0.000 0.822 124 N CB 0.665 39.096 38.487 -0.093 0.000 1.199 124 N HN 0.069 nan 8.380 nan 0.000 0.529 125 P HA 0.120 nan 4.420 nan 0.000 0.268 125 P C -2.519 174.610 177.300 -0.286 0.000 1.208 125 P CA -0.750 62.084 63.100 -0.443 0.000 0.777 125 P CB 0.085 31.281 31.700 -0.840 0.000 0.875 126 P HA 0.111 nan 4.420 nan 0.000 0.271 126 P C 0.420 177.599 177.300 -0.202 0.000 1.216 126 P CA -0.107 62.882 63.100 -0.185 0.000 0.776 126 P CB 0.871 32.469 31.700 -0.169 0.000 0.881 127 K N 0.514 120.824 120.400 -0.150 0.000 2.361 127 K HA 0.085 4.408 4.320 0.005 0.000 0.196 127 K C 1.055 177.586 176.600 -0.116 0.000 1.039 127 K CA 0.819 57.027 56.287 -0.133 0.000 1.001 127 K CB -0.037 32.405 32.500 -0.096 0.000 0.795 127 K HN 0.680 nan 8.250 nan 0.000 0.495 128 T N -4.543 109.948 114.554 -0.105 0.000 2.906 128 T HA 0.307 4.660 4.350 0.005 0.000 0.295 128 T C 0.409 175.077 174.700 -0.053 0.000 1.075 128 T CA -0.890 61.183 62.100 -0.045 0.000 1.005 128 T CB 0.981 69.854 68.868 0.008 0.000 1.136 128 T HN 0.082 nan 8.240 nan 0.000 0.498 129 W N 0.597 121.855 121.300 -0.069 0.000 2.418 129 W HA 0.127 4.790 4.660 0.005 0.000 0.292 129 W C 2.169 178.732 176.519 0.073 0.000 1.213 129 W CA 0.791 58.083 57.345 -0.088 0.000 1.283 129 W CB -0.232 28.989 29.460 -0.399 0.000 1.119 129 W HN 0.826 nan 8.180 nan 0.000 0.542 130 E N 0.372 120.726 120.200 0.257 0.000 2.130 130 E HA -0.266 4.087 4.350 0.005 0.000 0.196 130 E C 1.828 178.596 176.600 0.279 0.000 0.998 130 E CA 1.935 58.550 56.400 0.360 0.000 0.806 130 E CB -0.562 29.260 29.700 0.203 0.000 0.738 130 E HN 0.521 nan 8.360 nan 0.000 0.459 131 E N 0.402 120.690 120.200 0.147 0.000 2.502 131 E HA -0.037 4.316 4.350 0.005 0.000 0.194 131 E C 1.675 178.300 176.600 0.041 0.000 1.062 131 E CA 0.168 56.611 56.400 0.072 0.000 0.867 131 E CB -0.111 29.600 29.700 0.018 0.000 0.888 131 E HN 0.300 nan 8.360 nan 0.000 0.510 132 I N 1.417 122.035 120.570 0.079 0.000 2.315 132 I HA -0.118 4.055 4.170 0.005 0.000 0.248 132 I C -0.581 175.475 176.117 -0.101 0.000 1.117 132 I CA 0.614 61.920 61.300 0.010 0.000 1.404 132 I CB -1.043 36.996 38.000 0.065 0.000 1.071 132 I HN 0.112 nan 8.210 nan 0.000 0.419 133 P HA -0.174 nan 4.420 nan 0.000 0.215 133 P C 1.516 178.649 177.300 -0.280 0.000 1.157 133 P CA 1.792 64.569 63.100 -0.538 0.000 0.868 133 P CB 0.026 31.549 31.700 -0.295 0.000 0.788 134 A N -0.925 121.843 122.820 -0.086 0.000 1.968 134 A HA -0.130 4.193 4.320 0.005 0.000 0.217 134 A C 2.081 179.653 177.584 -0.020 0.000 1.169 134 A CA 1.125 53.150 52.037 -0.019 0.000 0.638 134 A CB -1.577 17.427 19.000 0.006 0.000 0.812 134 A HN 0.154 nan 8.150 nan 0.000 0.446 135 L N 0.197 121.398 121.223 -0.036 0.000 2.141 135 L HA -0.121 4.222 4.340 0.005 0.000 0.209 135 L C 1.779 178.642 176.870 -0.012 0.000 1.094 135 L CA 2.637 57.463 54.840 -0.023 0.000 0.763 135 L CB -0.569 41.471 42.059 -0.032 0.000 0.908 135 L HN 0.456 nan 8.230 nan 0.000 0.437 136 D N -0.794 119.586 120.400 -0.033 0.000 2.117 136 D HA -0.192 4.452 4.640 0.005 0.000 0.198 136 D C 2.121 178.460 176.300 0.066 0.000 0.982 136 D CA 1.326 55.337 54.000 0.019 0.000 0.828 136 D CB 0.088 40.897 40.800 0.014 0.000 0.967 136 D HN 0.301 nan 8.370 nan 0.000 0.464 137 K N 0.101 120.543 120.400 0.070 0.000 2.026 137 K HA -0.144 4.179 4.320 0.005 0.000 0.208 137 K C 2.209 178.836 176.600 0.045 0.000 1.048 137 K CA 1.179 57.514 56.287 0.080 0.000 0.929 137 K CB -0.083 32.466 32.500 0.082 0.000 0.713 137 K HN 0.256 nan 8.250 nan 0.000 0.439 138 E N 0.812 121.030 120.200 0.029 0.000 2.049 138 E HA -0.205 4.148 4.350 0.005 0.000 0.198 138 E C 2.075 178.687 176.600 0.020 0.000 1.007 138 E CA 1.236 57.647 56.400 0.019 0.000 0.809 138 E CB -0.100 29.606 29.700 0.010 0.000 0.749 138 E HN 0.212 nan 8.360 nan 0.000 0.450 139 L N 0.767 122.003 121.223 0.022 0.000 2.093 139 L HA -0.177 4.166 4.340 0.005 0.000 0.208 139 L C 2.374 179.260 176.870 0.026 0.000 1.085 139 L CA 0.827 55.681 54.840 0.022 0.000 0.755 139 L CB -0.295 41.780 42.059 0.026 0.000 0.904 139 L HN 0.006 nan 8.230 nan 0.000 0.435 140 K N 0.297 120.718 120.400 0.036 0.000 2.209 140 K HA -0.083 4.241 4.320 0.005 0.000 0.204 140 K C 2.048 178.662 176.600 0.023 0.000 1.048 140 K CA 1.257 57.565 56.287 0.034 0.000 0.940 140 K CB -0.334 32.195 32.500 0.048 0.000 0.729 140 K HN 0.275 nan 8.250 nan 0.000 0.451 141 A N 1.124 123.956 122.820 0.021 0.000 2.121 141 A HA -0.127 4.196 4.320 0.005 0.000 0.218 141 A C 1.902 179.492 177.584 0.010 0.000 1.154 141 A CA 1.245 53.291 52.037 0.015 0.000 0.679 141 A CB -0.153 18.855 19.000 0.014 0.000 0.795 141 A HN 0.231 nan 8.150 nan 0.000 0.458 142 K N -1.210 119.196 120.400 0.010 0.000 2.414 142 K HA 0.310 4.634 4.320 0.005 0.000 0.204 142 K C 0.766 177.369 176.600 0.004 0.000 1.026 142 K CA 0.570 56.860 56.287 0.005 0.000 1.108 142 K CB -0.164 32.338 32.500 0.004 0.000 0.855 142 K HN 0.570 nan 8.250 nan 0.000 0.517 143 G N 1.957 110.762 108.800 0.008 0.000 2.147 143 G HA2 -0.215 3.748 3.960 0.005 0.000 0.244 143 G HA3 -0.215 3.748 3.960 0.005 0.000 0.244 143 G C -0.478 174.427 174.900 0.008 0.000 1.005 143 G CA 0.310 45.414 45.100 0.007 0.000 0.713 143 G HN 0.197 nan 8.290 nan 0.000 0.515 144 K N 0.084 120.492 120.400 0.014 0.000 2.340 144 K HA 0.754 5.077 4.320 0.005 0.000 0.244 144 K C 0.271 176.891 176.600 0.033 0.000 0.973 144 K CA -0.080 56.217 56.287 0.017 0.000 0.828 144 K CB 1.962 34.468 32.500 0.010 0.000 1.226 144 K HN 0.568 nan 8.250 nan 0.000 0.437 145 S N -0.950 114.776 115.700 0.044 0.000 2.638 145 S HA 0.601 5.074 4.470 0.005 0.000 0.298 145 S C 0.820 175.463 174.600 0.072 0.000 1.111 145 S CA -0.313 57.926 58.200 0.065 0.000 1.027 145 S CB 1.816 65.060 63.200 0.073 0.000 1.064 145 S HN 0.584 nan 8.310 nan 0.000 0.525 146 A N 0.739 123.605 122.820 0.076 0.000 1.855 146 A HA 0.444 4.767 4.320 0.005 0.000 0.213 146 A C 0.544 178.184 177.584 0.094 0.000 1.195 146 A CA 0.886 52.962 52.037 0.065 0.000 0.610 146 A CB -0.626 18.392 19.000 0.030 0.000 0.837 146 A HN 1.023 nan 8.150 nan 0.000 0.444 147 L N -1.408 119.889 121.223 0.123 0.000 2.472 147 L HA 0.730 5.073 4.340 0.005 0.000 0.260 147 L C -1.344 175.656 176.870 0.217 0.000 0.963 147 L CA -0.232 54.710 54.840 0.170 0.000 0.829 147 L CB 1.900 44.054 42.059 0.158 0.000 1.348 147 L HN 0.318 nan 8.230 nan 0.000 0.408 148 M N 5.792 125.537 119.600 0.242 0.000 2.271 148 M HA 0.569 5.052 4.480 0.005 0.000 0.285 148 M C -1.613 174.840 176.300 0.254 0.000 1.059 148 M CA -0.354 55.058 55.300 0.187 0.000 0.940 148 M CB 1.955 34.619 32.600 0.106 0.000 1.636 148 M HN 0.593 nan 8.290 nan 0.000 0.460 149 F N 0.273 120.225 119.950 0.002 0.000 2.686 149 F HA 0.609 5.139 4.527 0.005 0.000 0.311 149 F C -0.672 175.042 175.800 -0.143 0.000 1.128 149 F CA -1.365 56.593 58.000 -0.070 0.000 0.946 149 F CB 0.796 39.830 39.000 0.056 0.000 1.336 149 F HN 0.471 nan 8.300 nan 0.000 0.457 150 N N 1.599 120.123 118.700 -0.292 0.000 2.414 150 N HA 0.105 4.848 4.740 0.005 0.000 0.268 150 N C -0.095 175.269 175.510 -0.242 0.000 1.286 150 N CA 0.172 52.965 53.050 -0.428 0.000 0.896 150 N CB 0.359 38.306 38.487 -0.900 0.000 1.093 150 N HN 0.797 nan 8.380 nan 0.000 0.480 151 L N 2.344 123.427 121.223 -0.234 0.000 2.769 151 L HA 0.181 4.524 4.340 0.005 0.000 0.240 151 L C 1.060 177.915 176.870 -0.026 0.000 1.163 151 L CA -0.064 54.683 54.840 -0.155 0.000 0.962 151 L CB 0.167 42.075 42.059 -0.251 0.000 1.258 151 L HN 0.445 nan 8.230 nan 0.000 0.513 152 Q N -0.345 119.459 119.800 0.007 0.000 2.352 152 Q HA 0.220 4.563 4.340 0.005 0.000 0.212 152 Q C 0.048 176.113 176.000 0.108 0.000 0.888 152 Q CA 0.471 56.298 55.803 0.041 0.000 0.934 152 Q CB 1.056 29.811 28.738 0.027 0.000 1.093 152 Q HN 0.266 nan 8.270 nan 0.000 0.523 153 E N 0.655 120.982 120.200 0.212 0.000 2.210 153 E HA 0.254 4.607 4.350 0.005 0.000 0.266 153 E C -1.973 174.860 176.600 0.389 0.000 0.883 153 E CA -2.200 54.386 56.400 0.310 0.000 0.761 153 E CB 1.850 31.824 29.700 0.457 0.000 1.156 153 E HN -0.203 nan 8.360 nan 0.000 0.412 154 P HA -0.183 nan 4.420 nan 0.000 0.217 154 P C 1.172 178.723 177.300 0.418 0.000 1.148 154 P CA 1.086 64.364 63.100 0.295 0.000 0.828 154 P CB 0.527 32.328 31.700 0.169 0.000 0.783 155 E N -1.220 119.203 120.200 0.371 0.000 2.118 155 E HA -0.199 4.154 4.350 0.005 0.000 0.195 155 E C 1.360 178.078 176.600 0.196 0.000 0.992 155 E CA 1.084 57.658 56.400 0.290 0.000 0.804 155 E CB -0.356 29.380 29.700 0.060 0.000 0.741 155 E HN 0.235 nan 8.360 nan 0.000 0.458 156 F N -0.212 119.969 119.950 0.384 0.000 2.416 156 F HA -0.042 4.488 4.527 0.005 0.000 0.296 156 F C 2.655 178.703 175.800 0.414 0.000 1.099 156 F CA 1.376 59.617 58.000 0.401 0.000 1.427 156 F CB -0.077 39.241 39.000 0.530 0.000 1.079 156 F HN 0.092 nan 8.300 nan 0.000 0.536 157 T N -3.903 110.997 114.554 0.577 0.000 3.037 157 T HA -0.137 4.216 4.350 0.005 0.000 0.252 157 T C 1.856 176.702 174.700 0.244 0.000 1.073 157 T CA -0.029 62.329 62.100 0.430 0.000 1.091 157 T CB -0.752 68.323 68.868 0.346 0.000 0.935 157 T HN 0.498 nan 8.240 nan 0.000 0.488 158 W N 2.826 124.186 121.300 0.100 0.000 2.350 158 W HA -0.036 4.627 4.660 0.005 0.000 0.289 158 W C -1.727 174.726 176.519 -0.109 0.000 1.215 158 W CA 0.718 58.059 57.345 -0.006 0.000 1.236 158 W CB -0.872 28.585 29.460 -0.005 0.000 1.130 158 W HN 0.310 nan 8.180 nan 0.000 0.541 159 P HA -0.220 nan 4.420 nan 0.000 0.215 159 P C 1.772 178.913 177.300 -0.264 0.000 1.153 159 P CA 1.633 64.642 63.100 -0.151 0.000 0.853 159 P CB -0.400 31.300 31.700 0.001 0.000 0.788 160 L N -0.987 120.038 121.223 -0.330 0.000 2.072 160 L HA -0.031 4.312 4.340 0.005 0.000 0.205 160 L C 2.094 178.590 176.870 -0.624 0.000 1.079 160 L CA 1.613 56.067 54.840 -0.643 0.000 0.752 160 L CB -1.102 40.301 42.059 -1.094 0.000 0.906 160 L HN -0.143 nan 8.230 nan 0.000 0.436 161 I N -0.013 120.215 120.570 -0.569 0.000 2.286 161 I HA -0.238 3.935 4.170 0.005 0.000 0.248 161 I C 2.420 178.110 176.117 -0.712 0.000 1.115 161 I CA 1.161 62.104 61.300 -0.596 0.000 1.392 161 I CB -0.578 37.082 38.000 -0.567 0.000 1.065 161 I HN 0.370 nan 8.210 nan 0.000 0.418 162 A N 0.476 122.735 122.820 -0.936 0.000 2.123 162 A HA 0.162 4.485 4.320 0.005 0.000 0.214 162 A C 2.509 179.910 177.584 -0.306 0.000 1.152 162 A CA 1.005 52.611 52.037 -0.718 0.000 0.728 162 A CB -0.450 18.039 19.000 -0.851 0.000 0.814 162 A HN 0.371 nan 8.150 nan 0.000 0.464 163 A N 0.492 123.171 122.820 -0.235 0.000 1.873 163 A HA -0.268 4.055 4.320 0.005 0.000 0.218 163 A C 1.766 179.342 177.584 -0.012 0.000 1.193 163 A CA 2.210 54.209 52.037 -0.063 0.000 0.629 163 A CB -0.604 18.421 19.000 0.042 0.000 0.826 163 A HN 0.454 nan 8.150 nan 0.000 0.447 164 D N -2.685 117.735 120.400 0.034 0.000 2.328 164 D HA 0.317 4.960 4.640 0.005 0.000 0.226 164 D C 0.960 177.252 176.300 -0.014 0.000 1.066 164 D CA 1.180 55.177 54.000 -0.006 0.000 0.861 164 D CB 0.051 40.859 40.800 0.015 0.000 0.912 164 D HN 0.514 nan 8.370 nan 0.000 0.521 165 G N -1.436 107.354 108.800 -0.018 0.000 2.902 165 G HA2 -0.032 3.931 3.960 0.005 0.000 0.215 165 G HA3 -0.032 3.931 3.960 0.005 0.000 0.215 165 G C 0.656 175.585 174.900 0.048 0.000 0.976 165 G CA -0.223 44.902 45.100 0.042 0.000 0.794 165 G HN 0.468 nan 8.290 nan 0.000 0.557 166 G N 0.329 109.063 108.800 -0.110 0.000 2.467 166 G HA2 0.691 4.654 3.960 0.005 0.000 0.257 166 G HA3 0.691 4.654 3.960 0.005 0.000 0.257 166 G C -0.374 174.573 174.900 0.077 0.000 1.227 166 G CA 0.306 45.294 45.100 -0.187 0.000 0.835 166 G HN 1.354 nan 8.290 nan 0.000 0.556 167 Y N -1.909 118.630 120.300 0.399 0.000 2.656 167 Y HA 0.706 5.260 4.550 0.005 0.000 0.334 167 Y C 0.645 176.837 175.900 0.486 0.000 1.179 167 Y CA -0.859 57.566 58.100 0.542 0.000 1.050 167 Y CB 0.834 39.465 38.460 0.286 0.000 1.308 167 Y HN 0.658 nan 8.280 nan 0.000 0.456 168 A N 1.050 124.094 122.820 0.374 0.000 1.843 168 A HA 0.397 4.720 4.320 0.005 0.000 0.213 168 A C -0.404 176.971 177.584 -0.348 0.000 1.239 168 A CA 1.125 52.947 52.037 -0.359 0.000 0.606 168 A CB -0.305 18.146 19.000 -0.914 0.000 0.903 168 A HN 0.550 nan 8.150 nan 0.000 0.455 169 F N -0.986 119.118 119.950 0.258 0.000 2.561 169 F HA 0.492 5.022 4.527 0.005 0.000 0.313 169 F C -0.115 175.938 175.800 0.422 0.000 1.126 169 F CA -1.166 57.016 58.000 0.303 0.000 0.918 169 F CB 1.749 40.766 39.000 0.029 0.000 1.199 169 F HN 0.025 nan 8.300 nan 0.000 0.444 170 K N 2.425 123.110 120.400 0.475 0.000 2.447 170 K HA 0.056 4.379 4.320 0.005 0.000 0.281 170 K C -1.698 175.109 176.600 0.345 0.000 1.031 170 K CA 0.354 56.742 56.287 0.168 0.000 1.019 170 K CB 0.026 32.562 32.500 0.059 0.000 0.918 170 K HN 0.565 nan 8.250 nan 0.000 0.476 171 Y N 3.630 123.962 120.300 0.054 0.000 2.328 171 Y HA 0.362 4.916 4.550 0.005 0.000 0.333 171 Y C -1.039 174.796 175.900 -0.108 0.000 0.958 171 Y CA -0.464 57.563 58.100 -0.122 0.000 1.167 171 Y CB 1.078 39.378 38.460 -0.266 0.000 1.151 171 Y HN 0.767 nan 8.280 nan 0.000 0.470 172 E N 3.650 123.585 120.200 -0.440 0.000 2.356 172 E HA 0.274 4.627 4.350 0.005 0.000 0.275 172 E C -0.905 175.436 176.600 -0.432 0.000 0.904 172 E CA -1.165 55.030 56.400 -0.342 0.000 0.757 172 E CB 1.713 31.316 29.700 -0.160 0.000 1.232 172 E HN 0.756 nan 8.360 nan 0.000 0.442 173 N N 0.924 119.435 118.700 -0.316 0.000 2.716 173 N HA -0.285 4.458 4.740 0.005 0.000 0.250 173 N C 0.591 175.899 175.510 -0.337 0.000 1.033 173 N CA 0.292 53.191 53.050 -0.252 0.000 0.727 173 N CB -0.773 37.612 38.487 -0.169 0.000 0.950 173 N HN 0.963 nan 8.380 nan 0.000 0.541 174 G N -0.649 107.828 108.800 -0.538 0.000 2.168 174 G HA2 -0.377 3.586 3.960 0.005 0.000 0.263 174 G HA3 -0.377 3.586 3.960 0.005 0.000 0.263 174 G C 0.015 174.592 174.900 -0.538 0.000 0.977 174 G CA 1.191 46.001 45.100 -0.482 0.000 0.659 174 G HN 0.608 nan 8.290 nan 0.000 0.533 175 K N -1.121 118.841 120.400 -0.731 0.000 2.480 175 K HA 0.640 4.963 4.320 0.005 0.000 0.258 175 K C -1.077 175.344 176.600 -0.298 0.000 0.990 175 K CA -1.044 55.036 56.287 -0.345 0.000 0.857 175 K CB 1.254 33.660 32.500 -0.156 0.000 1.384 175 K HN -0.033 nan 8.250 nan 0.000 0.446 176 Y N 0.663 121.045 120.300 0.135 0.000 2.334 176 Y HA 0.154 4.707 4.550 0.005 0.000 0.328 176 Y C 0.073 176.016 175.900 0.071 0.000 1.130 176 Y CA -0.363 57.842 58.100 0.176 0.000 1.163 176 Y CB 1.189 39.728 38.460 0.132 0.000 1.207 176 Y HN 0.463 nan 8.280 nan 0.000 0.471 177 D N 4.129 124.712 120.400 0.305 0.000 2.456 177 D HA 0.096 4.740 4.640 0.005 0.000 0.219 177 D C 1.138 177.606 176.300 0.279 0.000 1.126 177 D CA -0.255 53.874 54.000 0.216 0.000 0.890 177 D CB 0.361 41.271 40.800 0.183 0.000 1.025 177 D HN 0.662 nan 8.370 nan 0.000 0.511 178 I N 0.772 121.436 120.570 0.156 0.000 2.502 178 I HA -0.187 3.986 4.170 0.005 0.000 0.258 178 I C 1.217 177.527 176.117 0.322 0.000 1.172 178 I CA 0.922 62.294 61.300 0.119 0.000 1.430 178 I CB -0.027 37.956 38.000 -0.028 0.000 1.086 178 I HN 0.011 nan 8.210 nan 0.000 0.440 179 K N 0.597 121.147 120.400 0.249 0.000 2.379 179 K HA 0.087 4.410 4.320 0.005 0.000 0.194 179 K C 0.111 176.856 176.600 0.241 0.000 1.031 179 K CA 0.248 56.666 56.287 0.219 0.000 1.037 179 K CB -0.088 32.500 32.500 0.146 0.000 0.824 179 K HN 0.340 nan 8.250 nan 0.000 0.516 180 D N 1.535 122.118 120.400 0.306 0.000 2.467 180 D HA 0.131 4.774 4.640 0.005 0.000 0.220 180 D C -1.133 175.412 176.300 0.408 0.000 1.103 180 D CA -0.307 53.886 54.000 0.321 0.000 0.886 180 D CB 0.550 41.529 40.800 0.298 0.000 1.025 180 D HN -0.297 nan 8.370 nan 0.000 0.514 181 V N 2.406 122.468 119.914 0.246 0.000 2.459 181 V HA 0.643 4.767 4.120 0.005 0.000 0.295 181 V C 1.025 177.061 176.094 -0.097 0.000 1.029 181 V CA -0.849 61.487 62.300 0.060 0.000 0.874 181 V CB 2.017 33.806 31.823 -0.056 0.000 0.985 181 V HN 0.587 nan 8.190 nan 0.000 0.438 182 G N 2.844 111.330 108.800 -0.524 0.000 4.829 182 G HA2 0.414 4.377 3.960 0.005 0.000 0.320 182 G HA3 0.414 4.377 3.960 0.005 0.000 0.320 182 G C 0.301 175.017 174.900 -0.308 0.000 1.445 182 G CA -0.021 44.570 45.100 -0.848 0.000 1.151 182 G HN 0.527 nan 8.290 nan 0.000 0.572 183 V N 0.382 120.249 119.914 -0.077 0.000 3.263 183 V HA 0.044 4.167 4.120 0.005 0.000 0.248 183 V C 1.605 177.705 176.094 0.010 0.000 1.145 183 V CA 1.469 63.812 62.300 0.072 0.000 1.107 183 V CB 0.648 32.499 31.823 0.046 0.000 0.797 183 V HN 0.633 nan 8.190 nan 0.000 0.467 184 D N 0.039 120.423 120.400 -0.027 0.000 2.501 184 D HA 0.059 4.702 4.640 0.005 0.000 0.226 184 D C 0.309 176.594 176.300 -0.025 0.000 1.198 184 D CA -0.340 53.648 54.000 -0.020 0.000 0.830 184 D CB -0.671 40.122 40.800 -0.012 0.000 1.014 184 D HN 0.546 nan 8.370 nan 0.000 0.496 185 N N 0.121 118.793 118.700 -0.046 0.000 2.379 185 N HA 0.318 5.061 4.740 0.005 0.000 0.260 185 N C 1.376 176.874 175.510 -0.020 0.000 1.254 185 N CA -0.054 52.978 53.050 -0.030 0.000 0.958 185 N CB 0.558 39.022 38.487 -0.038 0.000 1.208 185 N HN -0.086 nan 8.380 nan 0.000 0.532 186 A N 0.015 122.833 122.820 -0.004 0.000 1.917 186 A HA -0.087 4.237 4.320 0.005 0.000 0.219 186 A C 2.057 179.643 177.584 0.002 0.000 1.182 186 A CA 2.122 54.160 52.037 0.002 0.000 0.633 186 A CB -1.774 17.230 19.000 0.007 0.000 0.819 186 A HN 0.824 nan 8.150 nan 0.000 0.448 187 G N -0.629 108.166 108.800 -0.007 0.000 2.459 187 G HA2 -0.025 3.938 3.960 0.005 0.000 0.217 187 G HA3 -0.025 3.938 3.960 0.005 0.000 0.217 187 G C 1.802 176.679 174.900 -0.038 0.000 1.183 187 G CA 1.646 46.740 45.100 -0.010 0.000 0.776 187 G HN 0.860 nan 8.290 nan 0.000 0.552 188 A N 0.874 123.643 122.820 -0.086 0.000 1.883 188 A HA -0.044 4.279 4.320 0.005 0.000 0.217 188 A C 2.316 179.854 177.584 -0.078 0.000 1.186 188 A CA 2.059 54.017 52.037 -0.132 0.000 0.624 188 A CB -0.398 18.546 19.000 -0.094 0.000 0.822 188 A HN 0.393 nan 8.150 nan 0.000 0.444 189 K N -0.328 120.052 120.400 -0.033 0.000 2.147 189 K HA -0.043 4.280 4.320 0.005 0.000 0.205 189 K C 2.275 178.884 176.600 0.015 0.000 1.049 189 K CA 1.016 57.296 56.287 -0.011 0.000 0.936 189 K CB -0.314 32.187 32.500 0.000 0.000 0.722 189 K HN 0.456 nan 8.250 nan 0.000 0.446 190 A N 1.320 124.172 122.820 0.055 0.000 1.902 190 A HA -0.084 4.240 4.320 0.005 0.000 0.217 190 A C 2.438 180.112 177.584 0.150 0.000 1.181 190 A CA 1.889 54.026 52.037 0.166 0.000 0.623 190 A CB -1.137 17.995 19.000 0.220 0.000 0.818 190 A HN 0.414 nan 8.150 nan 0.000 0.443 191 G N -0.431 108.355 108.800 -0.024 0.000 2.402 191 G HA2 -0.100 3.863 3.960 0.005 0.000 0.216 191 G HA3 -0.100 3.863 3.960 0.005 0.000 0.216 191 G C 1.474 176.169 174.900 -0.343 0.000 1.162 191 G CA 1.175 46.003 45.100 -0.453 0.000 0.777 191 G HN 0.436 nan 8.290 nan 0.000 0.539 192 L N 0.934 122.052 121.223 -0.175 0.000 2.056 192 L HA 0.061 4.404 4.340 0.005 0.000 0.207 192 L C 2.906 179.739 176.870 -0.062 0.000 1.078 192 L CA 2.266 57.040 54.840 -0.110 0.000 0.749 192 L CB -0.981 41.041 42.059 -0.062 0.000 0.901 192 L HN 0.165 nan 8.230 nan 0.000 0.433 193 T N -0.585 113.956 114.554 -0.021 0.000 2.684 193 T HA -0.255 4.098 4.350 0.005 0.000 0.267 193 T C 1.663 176.374 174.700 0.018 0.000 1.036 193 T CA 2.025 64.132 62.100 0.012 0.000 1.148 193 T CB -0.551 68.349 68.868 0.053 0.000 0.863 193 T HN 0.377 nan 8.240 nan 0.000 0.436 194 F N 1.236 121.109 119.950 -0.129 0.000 2.171 194 F HA -0.022 4.508 4.527 0.005 0.000 0.300 194 F C 1.938 177.648 175.800 -0.149 0.000 1.090 194 F CA 0.699 58.614 58.000 -0.141 0.000 1.293 194 F CB -0.360 38.440 39.000 -0.333 0.000 1.013 194 F HN 0.050 nan 8.300 nan 0.000 0.486 195 L N -0.358 120.860 121.223 -0.009 0.000 2.027 195 L HA -0.134 4.209 4.340 0.005 0.000 0.206 195 L C 2.205 179.050 176.870 -0.043 0.000 1.074 195 L CA 1.598 56.426 54.840 -0.019 0.000 0.745 195 L CB -0.914 41.115 42.059 -0.051 0.000 0.898 195 L HN 0.019 nan 8.230 nan 0.000 0.433 196 V N -0.020 119.861 119.914 -0.054 0.000 2.343 196 V HA -0.294 3.829 4.120 0.005 0.000 0.247 196 V C 2.300 178.350 176.094 -0.073 0.000 1.051 196 V CA 1.980 64.248 62.300 -0.054 0.000 1.036 196 V CB -0.812 30.985 31.823 -0.043 0.000 0.654 196 V HN 0.471 nan 8.190 nan 0.000 0.451 197 D N 0.017 120.350 120.400 -0.110 0.000 2.123 197 D HA -0.158 4.486 4.640 0.005 0.000 0.196 197 D C 2.151 178.377 176.300 -0.123 0.000 0.992 197 D CA 1.230 55.148 54.000 -0.136 0.000 0.833 197 D CB -0.269 40.406 40.800 -0.208 0.000 0.954 197 D HN 0.339 nan 8.370 nan 0.000 0.455 198 L N 0.366 121.506 121.223 -0.138 0.000 2.012 198 L HA -0.182 4.162 4.340 0.005 0.000 0.210 198 L C 2.555 179.440 176.870 0.025 0.000 1.073 198 L CA 0.845 55.700 54.840 0.025 0.000 0.748 198 L CB -0.325 41.779 42.059 0.075 0.000 0.891 198 L HN 0.059 nan 8.230 nan 0.000 0.431 199 I N -0.573 119.985 120.570 -0.020 0.000 2.142 199 I HA -0.271 3.903 4.170 0.005 0.000 0.240 199 I C 2.591 178.665 176.117 -0.072 0.000 1.078 199 I CA 1.056 62.332 61.300 -0.040 0.000 1.343 199 I CB -0.348 37.625 38.000 -0.045 0.000 1.046 199 I HN 0.204 nan 8.210 nan 0.000 0.405 200 K N 0.729 121.085 120.400 -0.074 0.000 2.074 200 K HA -0.155 4.168 4.320 0.005 0.000 0.209 200 K C 1.390 177.921 176.600 -0.115 0.000 1.048 200 K CA 1.295 57.535 56.287 -0.079 0.000 0.926 200 K CB -0.773 31.687 32.500 -0.067 0.000 0.713 200 K HN 0.348 nan 8.250 nan 0.000 0.444 201 N N 1.304 119.909 118.700 -0.160 0.000 2.434 201 N HA -0.028 4.716 4.740 0.005 0.000 0.196 201 N C -0.334 174.892 175.510 -0.474 0.000 1.183 201 N CA 0.135 53.013 53.050 -0.286 0.000 0.849 201 N CB 0.290 38.612 38.487 -0.276 0.000 0.992 201 N HN 0.085 nan 8.380 nan 0.000 0.460 202 K N 0.051 120.282 120.400 -0.283 0.000 3.129 202 K HA -0.188 4.135 4.320 0.005 0.000 0.273 202 K C 0.029 176.504 176.600 -0.207 0.000 1.123 202 K CA 0.457 56.616 56.287 -0.213 0.000 0.800 202 K CB -1.751 30.646 32.500 -0.170 0.000 1.238 202 K HN 0.496 nan 8.250 nan 0.000 0.492 203 H N -1.203 117.863 119.070 -0.007 0.000 2.547 203 H HA 0.262 4.821 4.556 0.005 0.000 0.272 203 H C 1.072 176.416 175.328 0.028 0.000 0.971 203 H CA 0.657 56.716 56.048 0.017 0.000 1.245 203 H CB 0.417 30.196 29.762 0.027 0.000 1.440 203 H HN 0.252 nan 8.280 nan 0.000 0.540 204 M N 0.375 120.035 119.600 0.101 0.000 2.618 204 M HA 0.276 4.759 4.480 0.005 0.000 0.281 204 M C -1.034 175.257 176.300 -0.015 0.000 1.267 204 M CA -0.858 54.467 55.300 0.041 0.000 0.845 204 M CB 2.480 35.100 32.600 0.033 0.000 1.732 204 M HN -0.167 nan 8.290 nan 0.000 0.461 205 N N 0.554 119.230 118.700 -0.040 0.000 2.372 205 N HA 0.457 5.200 4.740 0.005 0.000 0.285 205 N C 0.286 175.754 175.510 -0.071 0.000 1.008 205 N CA -0.298 52.723 53.050 -0.049 0.000 0.880 205 N CB 1.828 40.292 38.487 -0.038 0.000 1.239 205 N HN 0.836 nan 8.380 nan 0.000 0.484 206 A N 1.272 124.054 122.820 -0.064 0.000 2.139 206 A HA -0.175 4.148 4.320 0.005 0.000 0.221 206 A C 1.086 178.630 177.584 -0.067 0.000 1.159 206 A CA 1.347 53.343 52.037 -0.069 0.000 0.662 206 A CB -0.123 18.846 19.000 -0.052 0.000 0.796 206 A HN 0.596 nan 8.150 nan 0.000 0.463 207 D N -0.522 119.844 120.400 -0.056 0.000 2.340 207 D HA 0.016 4.659 4.640 0.005 0.000 0.220 207 D C 0.003 176.272 176.300 -0.052 0.000 1.039 207 D CA 0.398 54.371 54.000 -0.045 0.000 0.866 207 D CB -0.072 40.709 40.800 -0.031 0.000 0.913 207 D HN 0.258 nan 8.370 nan 0.000 0.523 208 T N 2.498 117.005 114.554 -0.079 0.000 2.853 208 T HA 0.127 4.480 4.350 0.005 0.000 0.298 208 T C 0.261 174.899 174.700 -0.103 0.000 0.978 208 T CA -0.124 61.922 62.100 -0.091 0.000 1.152 208 T CB 0.875 69.667 68.868 -0.126 0.000 0.914 208 T HN 0.214 nan 8.240 nan 0.000 0.539 209 D N 1.350 121.712 120.400 -0.064 0.000 2.627 209 D HA 0.197 4.840 4.640 0.005 0.000 0.259 209 D C 1.002 177.276 176.300 -0.043 0.000 1.164 209 D CA -0.901 53.074 54.000 -0.042 0.000 1.087 209 D CB 0.070 40.878 40.800 0.013 0.000 1.217 209 D HN 0.317 nan 8.370 nan 0.000 0.630 210 Y N -0.130 120.097 120.300 -0.121 0.000 2.163 210 Y HA -0.147 4.407 4.550 0.005 0.000 0.288 210 Y C 2.639 178.524 175.900 -0.026 0.000 1.136 210 Y CA 2.305 60.337 58.100 -0.113 0.000 1.147 210 Y CB -0.443 37.981 38.460 -0.060 0.000 0.987 210 Y HN 0.359 nan 8.280 nan 0.000 0.509 211 S N -0.004 115.853 115.700 0.262 0.000 2.356 211 S HA -0.198 4.275 4.470 0.005 0.000 0.223 211 S C 2.063 176.706 174.600 0.072 0.000 1.032 211 S CA 1.825 60.136 58.200 0.186 0.000 1.005 211 S CB -0.656 62.625 63.200 0.134 0.000 0.867 211 S HN 0.509 nan 8.310 nan 0.000 0.449 212 I N 1.499 122.089 120.570 0.033 0.000 2.226 212 I HA -0.181 3.992 4.170 0.005 0.000 0.245 212 I C 2.790 178.904 176.117 -0.005 0.000 1.100 212 I CA 1.156 62.461 61.300 0.009 0.000 1.374 212 I CB -0.588 37.407 38.000 -0.007 0.000 1.057 212 I HN 0.380 nan 8.210 nan 0.000 0.413 213 A N 0.448 123.238 122.820 -0.050 0.000 1.858 213 A HA -0.274 4.049 4.320 0.005 0.000 0.216 213 A C 2.325 179.904 177.584 -0.010 0.000 1.190 213 A CA 1.971 53.981 52.037 -0.046 0.000 0.617 213 A CB -0.732 18.196 19.000 -0.121 0.000 0.827 213 A HN 0.496 nan 8.150 nan 0.000 0.443 214 E N -0.089 120.062 120.200 -0.081 0.000 2.085 214 E HA -0.171 4.183 4.350 0.005 0.000 0.194 214 E C 2.120 178.766 176.600 0.077 0.000 0.994 214 E CA 1.247 57.641 56.400 -0.010 0.000 0.801 214 E CB -0.294 29.388 29.700 -0.031 0.000 0.743 214 E HN 0.525 nan 8.360 nan 0.000 0.453 215 A N 1.287 124.140 122.820 0.055 0.000 1.865 215 A HA -0.145 4.178 4.320 0.005 0.000 0.217 215 A C 2.460 180.070 177.584 0.044 0.000 1.191 215 A CA 2.117 54.184 52.037 0.050 0.000 0.623 215 A CB -1.017 18.007 19.000 0.040 0.000 0.826 215 A HN 0.446 nan 8.150 nan 0.000 0.444 216 A N -1.451 121.400 122.820 0.051 0.000 1.908 216 A HA -0.062 4.262 4.320 0.005 0.000 0.218 216 A C 2.099 179.713 177.584 0.049 0.000 1.181 216 A CA 1.741 53.805 52.037 0.046 0.000 0.627 216 A CB -0.692 18.342 19.000 0.057 0.000 0.818 216 A HN 0.677 nan 8.150 nan 0.000 0.445 217 F N 1.061 120.998 119.950 -0.022 0.000 2.098 217 F HA -0.101 4.429 4.527 0.005 0.000 0.294 217 F C 1.987 177.768 175.800 -0.032 0.000 1.107 217 F CA 1.968 59.953 58.000 -0.025 0.000 1.234 217 F CB -0.473 38.503 39.000 -0.041 0.000 1.002 217 F HN 0.289 nan 8.300 nan 0.000 0.472 218 N N -0.108 118.626 118.700 0.057 0.000 2.443 218 N HA -0.145 4.598 4.740 0.005 0.000 0.184 218 N C 1.123 176.576 175.510 -0.095 0.000 1.037 218 N CA 0.622 53.658 53.050 -0.023 0.000 0.896 218 N CB -0.113 38.410 38.487 0.061 0.000 0.959 218 N HN 0.334 nan 8.380 nan 0.000 0.442 219 K N 0.035 120.382 120.400 -0.088 0.000 2.374 219 K HA 0.092 4.415 4.320 0.005 0.000 0.196 219 K C 0.761 177.292 176.600 -0.115 0.000 1.023 219 K CA 0.065 56.306 56.287 -0.076 0.000 1.103 219 K CB 0.709 33.188 32.500 -0.034 0.000 0.848 219 K HN 0.174 nan 8.250 nan 0.000 0.528 220 G N 2.069 110.743 108.800 -0.210 0.000 2.160 220 G HA2 -0.297 3.666 3.960 0.005 0.000 0.251 220 G HA3 -0.297 3.666 3.960 0.005 0.000 0.251 220 G C 0.484 175.304 174.900 -0.133 0.000 1.008 220 G CA 0.603 45.573 45.100 -0.217 0.000 0.724 220 G HN 0.467 nan 8.290 nan 0.000 0.514 221 E N -1.007 119.135 120.200 -0.096 0.000 2.190 221 E HA 0.084 4.437 4.350 0.005 0.000 0.191 221 E C 1.129 177.721 176.600 -0.013 0.000 0.978 221 E CA 1.028 57.404 56.400 -0.039 0.000 0.839 221 E CB 0.353 30.044 29.700 -0.015 0.000 0.787 221 E HN 0.355 nan 8.360 nan 0.000 0.473 222 T N -1.120 113.433 114.554 -0.002 0.000 2.863 222 T HA 0.458 4.812 4.350 0.005 0.000 0.285 222 T C 0.401 175.156 174.700 0.091 0.000 1.009 222 T CA -0.214 61.929 62.100 0.071 0.000 0.989 222 T CB 1.707 70.658 68.868 0.138 0.000 1.004 222 T HN 0.009 nan 8.240 nan 0.000 0.455 223 A N 4.524 127.415 122.820 0.118 0.000 2.066 223 A HA 0.372 4.695 4.320 0.005 0.000 0.218 223 A C 0.787 178.578 177.584 0.345 0.000 1.157 223 A CA 0.869 53.000 52.037 0.158 0.000 0.670 223 A CB -0.297 18.769 19.000 0.109 0.000 0.804 223 A HN 0.767 nan 8.150 nan 0.000 0.453 224 M N -2.804 117.007 119.600 0.352 0.000 2.622 224 M HA 0.491 4.975 4.480 0.005 0.000 0.276 224 M C -0.661 175.734 176.300 0.158 0.000 1.265 224 M CA -0.308 55.160 55.300 0.280 0.000 0.850 224 M CB 2.419 35.083 32.600 0.106 0.000 1.720 224 M HN 0.028 nan 8.290 nan 0.000 0.465 225 T N 0.557 115.047 114.554 -0.107 0.000 2.769 225 T HA 0.749 5.103 4.350 0.005 0.000 0.306 225 T C -2.128 172.483 174.700 -0.148 0.000 1.400 225 T CA -0.567 61.465 62.100 -0.114 0.000 1.007 225 T CB 1.510 70.210 68.868 -0.279 0.000 1.392 225 T HN 0.592 nan 8.240 nan 0.000 0.500 226 I N 3.616 124.166 120.570 -0.033 0.000 2.418 226 I HA 0.564 4.737 4.170 0.005 0.000 0.287 226 I C -0.270 175.949 176.117 0.171 0.000 1.008 226 I CA -0.731 60.565 61.300 -0.007 0.000 1.104 226 I CB 1.622 39.557 38.000 -0.108 0.000 1.264 226 I HN 0.519 nan 8.210 nan 0.000 0.438 227 N N 3.253 121.981 118.700 0.047 0.000 3.227 227 N HA 0.449 5.192 4.740 0.005 0.000 0.241 227 N C -0.987 174.326 175.510 -0.329 0.000 1.480 227 N CA -0.323 52.745 53.050 0.030 0.000 0.886 227 N CB 2.352 40.827 38.487 -0.022 0.000 1.406 227 N HN 0.631 nan 8.380 nan 0.000 0.514 228 G N 0.212 108.377 108.800 -1.057 0.000 2.531 228 G HA2 0.462 4.425 3.960 0.005 0.000 0.313 228 G HA3 0.462 4.425 3.960 0.005 0.000 0.313 228 G C -1.854 172.127 174.900 -1.531 0.000 1.238 228 G CA -1.078 43.095 45.100 -1.545 0.000 0.994 228 G HN 0.371 nan 8.290 nan 0.000 0.493 229 P HA -0.127 nan 4.420 nan 0.000 0.216 229 P C 1.363 177.915 177.300 -1.247 0.000 1.150 229 P CA 1.677 63.563 63.100 -2.023 0.000 0.843 229 P CB -0.029 30.901 31.700 -1.284 0.000 0.787 230 W N -0.473 120.544 121.300 -0.472 0.000 2.632 230 W HA 0.130 4.793 4.660 0.005 0.000 0.248 230 W C 1.519 177.982 176.519 -0.093 0.000 1.259 230 W CA 0.787 58.001 57.345 -0.219 0.000 1.288 230 W CB -1.651 27.742 29.460 -0.111 0.000 1.136 230 W HN -0.112 nan 8.180 nan 0.000 0.640 231 A N -0.839 121.744 122.820 -0.394 0.000 2.197 231 A HA 0.165 4.488 4.320 0.005 0.000 0.210 231 A C 1.503 179.121 177.584 0.057 0.000 1.180 231 A CA 0.284 52.299 52.037 -0.036 0.000 0.846 231 A CB -0.990 17.952 19.000 -0.098 0.000 0.884 231 A HN 0.296 nan 8.150 nan 0.000 0.487 232 W N 1.867 123.075 121.300 -0.153 0.000 2.317 232 W HA -0.249 4.414 4.660 0.005 0.000 0.318 232 W C 2.796 179.270 176.519 -0.076 0.000 1.227 232 W CA 1.546 58.798 57.345 -0.155 0.000 1.269 232 W CB -1.653 27.793 29.460 -0.024 0.000 1.155 232 W HN 0.521 nan 8.180 nan 0.000 0.484 233 S N 0.223 116.055 115.700 0.219 0.000 2.380 233 S HA -0.313 4.160 4.470 0.005 0.000 0.229 233 S C 1.570 176.237 174.600 0.111 0.000 1.043 233 S CA 1.818 60.111 58.200 0.155 0.000 1.038 233 S CB -1.400 61.873 63.200 0.122 0.000 0.872 233 S HN 0.490 nan 8.310 nan 0.000 0.456 234 N N 1.138 119.899 118.700 0.102 0.000 2.289 234 N HA 0.057 4.800 4.740 0.005 0.000 0.184 234 N C 1.651 177.191 175.510 0.051 0.000 1.016 234 N CA 1.425 54.526 53.050 0.086 0.000 0.872 234 N CB -0.312 38.243 38.487 0.113 0.000 0.973 234 N HN 0.503 nan 8.380 nan 0.000 0.433 235 I N 0.542 121.108 120.570 -0.007 0.000 2.480 235 I HA -0.139 4.034 4.170 0.005 0.000 0.251 235 I C 1.407 177.520 176.117 -0.007 0.000 1.124 235 I CA 0.653 61.898 61.300 -0.091 0.000 1.444 235 I CB -0.195 37.527 38.000 -0.463 0.000 1.098 235 I HN 0.009 nan 8.210 nan 0.000 0.428 236 D N 1.102 121.546 120.400 0.073 0.000 2.133 236 D HA -0.195 4.448 4.640 0.005 0.000 0.195 236 D C 2.315 178.678 176.300 0.105 0.000 0.997 236 D CA 2.297 56.400 54.000 0.171 0.000 0.840 236 D CB -0.392 40.513 40.800 0.175 0.000 0.947 236 D HN 0.389 nan 8.370 nan 0.000 0.452 237 T N -1.419 113.181 114.554 0.077 0.000 3.035 237 T HA -0.072 4.281 4.350 0.005 0.000 0.268 237 T C 1.904 176.629 174.700 0.043 0.000 1.109 237 T CA 1.294 63.428 62.100 0.057 0.000 1.119 237 T CB -0.245 68.655 68.868 0.053 0.000 0.900 237 T HN 0.097 nan 8.240 nan 0.000 0.503 238 S N 1.469 117.193 115.700 0.040 0.000 2.522 238 S HA 0.080 4.553 4.470 0.005 0.000 0.227 238 S C 1.088 175.696 174.600 0.014 0.000 0.986 238 S CA 0.403 58.615 58.200 0.020 0.000 0.929 238 S CB -0.631 62.574 63.200 0.008 0.000 0.769 238 S HN 0.698 nan 8.310 nan 0.000 0.529 239 K N -0.517 119.906 120.400 0.037 0.000 3.407 239 K HA -0.115 4.208 4.320 0.005 0.000 0.312 239 K C -0.497 176.118 176.600 0.024 0.000 1.302 239 K CA 0.597 56.904 56.287 0.033 0.000 0.931 239 K CB -2.454 30.053 32.500 0.012 0.000 1.257 239 K HN 0.373 nan 8.250 nan 0.000 0.454 240 V N 1.832 121.763 119.914 0.029 0.000 2.740 240 V HA -0.012 4.111 4.120 0.005 0.000 0.303 240 V C 0.839 176.982 176.094 0.081 0.000 1.054 240 V CA -0.160 62.135 62.300 -0.008 0.000 1.106 240 V CB 1.092 32.852 31.823 -0.104 0.000 0.957 240 V HN 0.223 nan 8.190 nan 0.000 0.486 241 N N 4.370 123.071 118.700 0.001 0.000 2.555 241 N HA 0.192 4.935 4.740 0.005 0.000 0.244 241 N C -0.790 174.691 175.510 -0.048 0.000 1.114 241 N CA -0.371 52.656 53.050 -0.039 0.000 0.963 241 N CB -0.113 38.332 38.487 -0.070 0.000 1.276 241 N HN 0.584 nan 8.380 nan 0.000 0.510 242 Y N 0.483 120.688 120.300 -0.159 0.000 2.496 242 Y HA 0.894 5.448 4.550 0.005 0.000 0.331 242 Y C 0.339 175.992 175.900 -0.411 0.000 1.140 242 Y CA -1.419 56.546 58.100 -0.225 0.000 1.166 242 Y CB 0.947 39.397 38.460 -0.018 0.000 1.249 242 Y HN 0.232 nan 8.280 nan 0.000 0.479 243 G N 0.697 109.097 108.800 -0.668 0.000 2.574 243 G HA2 0.605 4.569 3.960 0.005 0.000 0.299 243 G HA3 0.605 4.569 3.960 0.005 0.000 0.299 243 G C -2.134 172.540 174.900 -0.378 0.000 1.298 243 G CA -1.147 43.526 45.100 -0.711 0.000 0.952 243 G HN 0.697 nan 8.290 nan 0.000 0.477 244 V N 0.193 119.997 119.914 -0.184 0.000 2.487 244 V HA 0.805 4.929 4.120 0.005 0.000 0.298 244 V C 0.157 176.279 176.094 0.047 0.000 1.028 244 V CA -0.461 61.802 62.300 -0.061 0.000 0.860 244 V CB 1.435 33.121 31.823 -0.229 0.000 0.991 244 V HN 0.977 nan 8.190 nan 0.000 0.427 245 T N 2.419 117.026 114.554 0.089 0.000 2.754 245 T HA 0.503 4.856 4.350 0.005 0.000 0.296 245 T C -0.895 173.789 174.700 -0.027 0.000 1.205 245 T CA -0.321 61.796 62.100 0.028 0.000 1.009 245 T CB 1.962 70.834 68.868 0.007 0.000 1.368 245 T HN 0.563 nan 8.240 nan 0.000 0.509 246 V N 3.197 123.077 119.914 -0.057 0.000 2.788 246 V HA 0.303 4.427 4.120 0.005 0.000 0.307 246 V C 0.297 176.333 176.094 -0.098 0.000 1.069 246 V CA 0.127 62.385 62.300 -0.070 0.000 1.173 246 V CB -0.161 31.617 31.823 -0.075 0.000 0.925 246 V HN 0.719 nan 8.190 nan 0.000 0.492 247 L N 7.992 129.163 121.223 -0.087 0.000 2.467 247 L HA 0.269 4.612 4.340 0.005 0.000 0.270 247 L C -1.947 174.838 176.870 -0.141 0.000 1.205 247 L CA -1.343 53.427 54.840 -0.116 0.000 0.828 247 L CB 0.097 42.131 42.059 -0.042 0.000 1.101 247 L HN 0.554 nan 8.230 nan 0.000 0.479 248 P HA 0.073 nan 4.420 nan 0.000 0.269 248 P C -0.578 176.719 177.300 -0.004 0.000 1.215 248 P CA -0.391 62.532 63.100 -0.295 0.000 0.780 248 P CB 0.519 31.759 31.700 -0.766 0.000 0.898 249 T N -1.165 113.420 114.554 0.052 0.000 2.881 249 T HA 0.604 4.957 4.350 0.005 0.000 0.278 249 T C -0.853 174.034 174.700 0.312 0.000 0.982 249 T CA -0.405 61.780 62.100 0.141 0.000 0.989 249 T CB 0.396 69.285 68.868 0.036 0.000 1.058 249 T HN 0.213 nan 8.240 nan 0.000 0.529 250 F N 0.957 120.916 119.950 0.014 0.000 2.557 250 F HA 0.489 5.019 4.527 0.005 0.000 0.316 250 F C 0.240 175.967 175.800 -0.122 0.000 1.141 250 F CA -1.462 56.470 58.000 -0.113 0.000 0.922 250 F CB 1.360 40.185 39.000 -0.291 0.000 1.194 250 F HN 0.894 nan 8.300 nan 0.000 0.443 251 K N 4.393 124.393 120.400 -0.667 0.000 3.035 251 K HA -0.197 4.126 4.320 0.005 0.000 0.262 251 K C 0.945 177.383 176.600 -0.271 0.000 1.024 251 K CA 0.910 56.856 56.287 -0.567 0.000 0.748 251 K CB -1.659 30.355 32.500 -0.810 0.000 1.247 251 K HN 1.486 nan 8.250 nan 0.000 0.482 252 G N -0.790 107.912 108.800 -0.162 0.000 2.184 252 G HA2 -0.327 3.636 3.960 0.005 0.000 0.264 252 G HA3 -0.327 3.636 3.960 0.005 0.000 0.264 252 G C -0.086 174.773 174.900 -0.068 0.000 0.975 252 G CA 0.695 45.739 45.100 -0.094 0.000 0.642 252 G HN 0.303 nan 8.290 nan 0.000 0.536 253 Q N 0.350 120.109 119.800 -0.069 0.000 2.266 253 Q HA 0.495 4.838 4.340 0.005 0.000 0.261 253 Q C -2.570 173.430 176.000 0.001 0.000 0.985 253 Q CA -2.149 53.631 55.803 -0.039 0.000 0.873 253 Q CB 1.668 30.377 28.738 -0.049 0.000 1.306 253 Q HN 0.165 nan 8.270 nan 0.000 0.447 254 P HA 0.035 nan 4.420 nan 0.000 0.268 254 P C -0.492 176.813 177.300 0.009 0.000 1.205 254 P CA 0.247 63.346 63.100 -0.002 0.000 0.771 254 P CB 0.567 32.249 31.700 -0.030 0.000 0.858 255 S N 2.576 118.303 115.700 0.045 0.000 2.568 255 S HA 0.091 4.565 4.470 0.005 0.000 0.282 255 S C 0.235 174.812 174.600 -0.038 0.000 1.338 255 S CA -0.075 58.141 58.200 0.027 0.000 1.045 255 S CB -0.042 63.240 63.200 0.137 0.000 0.873 255 S HN 0.295 nan 8.310 nan 0.000 0.516 256 K N 3.164 123.505 120.400 -0.100 0.000 2.540 256 K HA 0.297 4.620 4.320 0.005 0.000 0.218 256 K C -2.671 173.871 176.600 -0.097 0.000 1.017 256 K CA -1.676 54.554 56.287 -0.095 0.000 1.029 256 K CB 1.166 33.606 32.500 -0.099 0.000 1.348 256 K HN 0.393 nan 8.250 nan 0.000 0.508 257 P HA 0.074 nan 4.420 nan 0.000 0.274 257 P C -0.553 176.785 177.300 0.064 0.000 1.231 257 P CA -0.362 62.747 63.100 0.014 0.000 0.790 257 P CB 0.581 32.306 31.700 0.041 0.000 0.951 258 F N 0.570 120.643 119.950 0.206 0.000 2.471 258 F HA 0.114 4.644 4.527 0.005 0.000 0.353 258 F C 0.796 176.681 175.800 0.143 0.000 1.113 258 F CA 0.150 58.251 58.000 0.168 0.000 1.262 258 F CB 0.361 39.434 39.000 0.121 0.000 1.146 258 F HN -0.015 nan 8.300 nan 0.000 0.578 259 V N 2.684 122.823 119.914 0.376 0.000 2.417 259 V HA 0.656 4.779 4.120 0.005 0.000 0.291 259 V C 0.363 176.627 176.094 0.283 0.000 1.024 259 V CA -0.852 61.605 62.300 0.262 0.000 0.861 259 V CB 1.284 33.240 31.823 0.221 0.000 0.985 259 V HN 0.884 nan 8.190 nan 0.000 0.436 260 G N 2.969 111.881 108.800 0.186 0.000 2.371 260 G HA2 0.598 4.562 3.960 0.005 0.000 0.326 260 G HA3 0.598 4.562 3.960 0.005 0.000 0.326 260 G C -1.091 173.697 174.900 -0.188 0.000 1.127 260 G CA -0.455 44.642 45.100 -0.004 0.000 0.885 260 G HN 0.557 nan 8.290 nan 0.000 0.477 261 V N 3.604 123.393 119.914 -0.208 0.000 2.349 261 V HA 0.195 4.318 4.120 0.005 0.000 0.284 261 V C -0.059 175.884 176.094 -0.252 0.000 1.014 261 V CA -0.804 61.349 62.300 -0.246 0.000 0.826 261 V CB 1.211 32.805 31.823 -0.381 0.000 1.009 261 V HN 0.724 nan 8.190 nan 0.000 0.431 262 L N 5.744 126.831 121.223 -0.227 0.000 2.584 262 L HA 0.316 4.659 4.340 0.005 0.000 0.272 262 L C 0.385 177.206 176.870 -0.081 0.000 1.195 262 L CA 1.295 56.045 54.840 -0.150 0.000 0.920 262 L CB 0.286 42.305 42.059 -0.067 0.000 1.173 262 L HN 0.753 nan 8.230 nan 0.000 0.489 263 S N 3.401 119.033 115.700 -0.113 0.000 2.599 263 S HA 0.905 5.379 4.470 0.005 0.000 0.294 263 S C -0.729 173.894 174.600 0.039 0.000 1.094 263 S CA -0.421 57.746 58.200 -0.054 0.000 0.931 263 S CB 1.837 64.956 63.200 -0.137 0.000 1.093 263 S HN 0.884 nan 8.310 nan 0.000 0.488 264 A N 1.037 123.857 122.820 -0.001 0.000 2.291 264 A HA 0.793 5.116 4.320 0.005 0.000 0.311 264 A C 0.179 177.813 177.584 0.083 0.000 1.224 264 A CA -0.572 51.261 52.037 -0.339 0.000 0.821 264 A CB 0.453 18.931 19.000 -0.870 0.000 1.172 264 A HN 0.935 nan 8.150 nan 0.000 0.494 265 G N 0.993 109.823 108.800 0.050 0.000 2.454 265 G HA2 0.606 4.569 3.960 0.005 0.000 0.329 265 G HA3 0.606 4.569 3.960 0.005 0.000 0.329 265 G C -0.649 174.192 174.900 -0.098 0.000 1.177 265 G CA -0.681 44.384 45.100 -0.058 0.000 0.951 265 G HN 0.674 nan 8.290 nan 0.000 0.485 266 I N 1.576 122.125 120.570 -0.036 0.000 2.339 266 I HA 0.137 4.310 4.170 0.005 0.000 0.290 266 I C 0.023 176.126 176.117 -0.023 0.000 0.994 266 I CA -0.939 60.350 61.300 -0.018 0.000 1.191 266 I CB 1.564 39.585 38.000 0.035 0.000 1.343 266 I HN 0.346 nan 8.210 nan 0.000 0.458 267 N N 4.660 123.354 118.700 -0.010 0.000 2.411 267 N HA -0.017 4.726 4.740 0.005 0.000 0.265 267 N C 0.961 176.452 175.510 -0.031 0.000 1.266 267 N CA 0.338 53.400 53.050 0.020 0.000 0.889 267 N CB 1.417 39.895 38.487 -0.015 0.000 1.069 267 N HN 0.817 nan 8.380 nan 0.000 0.476 268 A N 4.207 127.002 122.820 -0.042 0.000 1.986 268 A HA -0.145 4.178 4.320 0.005 0.000 0.220 268 A C 1.804 179.351 177.584 -0.063 0.000 1.171 268 A CA 1.972 53.978 52.037 -0.052 0.000 0.640 268 A CB -0.445 18.517 19.000 -0.064 0.000 0.811 268 A HN 0.759 nan 8.150 nan 0.000 0.451 269 A N -0.778 121.988 122.820 -0.089 0.000 2.251 269 A HA 0.380 4.704 4.320 0.005 0.000 0.209 269 A C 1.226 178.763 177.584 -0.078 0.000 1.187 269 A CA 0.664 52.646 52.037 -0.091 0.000 0.823 269 A CB -0.461 18.464 19.000 -0.124 0.000 0.846 269 A HN 0.440 nan 8.150 nan 0.000 0.486 270 S N 1.205 116.865 115.700 -0.067 0.000 2.505 270 S HA 0.323 4.796 4.470 0.005 0.000 0.276 270 S C -1.261 173.315 174.600 -0.041 0.000 1.274 270 S CA -1.101 57.063 58.200 -0.059 0.000 1.053 270 S CB 0.870 64.037 63.200 -0.055 0.000 0.919 270 S HN 0.314 nan 8.310 nan 0.000 0.490 271 P HA 0.118 nan 4.420 nan 0.000 0.255 271 P C -0.226 177.065 177.300 -0.015 0.000 1.248 271 P CA 0.208 63.293 63.100 -0.025 0.000 0.807 271 P CB 0.084 31.768 31.700 -0.026 0.000 1.150 272 N N 0.598 119.287 118.700 -0.019 0.000 2.453 272 N HA 0.108 4.851 4.740 0.005 0.000 0.270 272 N C 1.039 176.547 175.510 -0.002 0.000 1.195 272 N CA -0.169 52.876 53.050 -0.008 0.000 0.902 272 N CB 0.374 38.848 38.487 -0.021 0.000 1.186 272 N HN 0.234 nan 8.380 nan 0.000 0.510 273 K N 0.896 121.298 120.400 0.003 0.000 2.152 273 K HA -0.146 4.177 4.320 0.005 0.000 0.206 273 K C 1.078 177.698 176.600 0.033 0.000 1.048 273 K CA 1.307 57.603 56.287 0.016 0.000 0.933 273 K CB 0.248 32.757 32.500 0.016 0.000 0.721 273 K HN 0.205 nan 8.250 nan 0.000 0.447 274 E N 1.023 121.245 120.200 0.037 0.000 2.107 274 E HA -0.081 4.272 4.350 0.005 0.000 0.191 274 E C 1.955 178.602 176.600 0.079 0.000 0.982 274 E CA 0.660 57.092 56.400 0.053 0.000 0.809 274 E CB -0.097 29.633 29.700 0.049 0.000 0.756 274 E HN 0.156 nan 8.360 nan 0.000 0.459 275 L N 0.412 121.684 121.223 0.082 0.000 2.046 275 L HA -0.161 4.182 4.340 0.005 0.000 0.208 275 L C 2.420 179.324 176.870 0.056 0.000 1.077 275 L CA 1.066 55.988 54.840 0.136 0.000 0.747 275 L CB -0.456 41.677 42.059 0.122 0.000 0.896 275 L HN 0.196 nan 8.230 nan 0.000 0.432 276 A N 0.199 123.021 122.820 0.002 0.000 1.902 276 A HA -0.281 4.042 4.320 0.005 0.000 0.217 276 A C 2.370 179.957 177.584 0.006 0.000 1.181 276 A CA 2.129 54.156 52.037 -0.016 0.000 0.623 276 A CB -0.483 18.509 19.000 -0.014 0.000 0.818 276 A HN 0.374 nan 8.150 nan 0.000 0.443 277 K N -0.356 120.054 120.400 0.017 0.000 2.057 277 K HA -0.231 4.092 4.320 0.005 0.000 0.207 277 K C 1.992 178.564 176.600 -0.047 0.000 1.049 277 K CA 1.832 58.102 56.287 -0.029 0.000 0.931 277 K CB -0.149 32.378 32.500 0.045 0.000 0.714 277 K HN 0.393 nan 8.250 nan 0.000 0.440 278 E N 0.330 120.577 120.200 0.078 0.000 2.051 278 E HA -0.202 4.151 4.350 0.005 0.000 0.192 278 E C 1.715 178.470 176.600 0.259 0.000 0.991 278 E CA 1.465 57.986 56.400 0.201 0.000 0.799 278 E CB -0.452 29.452 29.700 0.340 0.000 0.748 278 E HN 0.379 nan 8.360 nan 0.000 0.449 279 F N 0.683 120.586 119.950 -0.078 0.000 2.051 279 F HA -0.138 4.392 4.527 0.004 0.000 0.296 279 F C 1.893 177.649 175.800 -0.073 0.000 1.122 279 F CA 1.735 59.566 58.000 -0.281 0.000 1.201 279 F CB -0.400 38.178 39.000 -0.703 0.000 0.978 279 F HN 0.051 nan 8.300 nan 0.000 0.472 280 L N -0.088 121.049 121.223 -0.144 0.000 1.994 280 L HA -0.212 4.131 4.340 0.005 0.000 0.208 280 L C 2.460 179.119 176.870 -0.351 0.000 1.071 280 L CA 1.917 56.563 54.840 -0.323 0.000 0.745 280 L CB -0.933 40.811 42.059 -0.526 0.000 0.892 280 L HN 0.194 nan 8.230 nan 0.000 0.431 281 E N 0.076 120.025 120.200 -0.417 0.000 2.046 281 E HA -0.122 4.231 4.350 0.005 0.000 0.190 281 E C 1.231 177.832 176.600 0.002 0.000 0.982 281 E CA 0.985 57.169 56.400 -0.361 0.000 0.800 281 E CB 0.024 29.314 29.700 -0.684 0.000 0.756 281 E HN 0.490 nan 8.360 nan 0.000 0.449 282 N N -1.030 117.676 118.700 0.010 0.000 2.203 282 N HA 0.062 4.805 4.740 0.005 0.000 0.207 282 N C 0.140 175.515 175.510 -0.225 0.000 1.130 282 N CA 0.343 53.383 53.050 -0.016 0.000 0.861 282 N CB 0.663 39.159 38.487 0.016 0.000 1.005 282 N HN 0.201 nan 8.380 nan 0.000 0.507 283 Y N -0.737 119.474 120.300 -0.149 0.000 2.912 283 Y HA 0.206 4.759 4.550 0.004 0.000 0.250 283 Y C 1.657 177.373 175.900 -0.306 0.000 1.073 283 Y CA -0.287 57.687 58.100 -0.210 0.000 1.275 283 Y CB 0.050 38.345 38.460 -0.276 0.000 1.470 283 Y HN -0.129 nan 8.280 nan 0.000 0.447 284 L N 0.243 121.278 121.223 -0.314 0.000 2.034 284 L HA 0.096 4.440 4.340 0.005 0.000 0.203 284 L C 0.960 177.769 176.870 -0.102 0.000 1.074 284 L CA 1.728 56.417 54.840 -0.252 0.000 0.748 284 L CB -0.466 41.424 42.059 -0.282 0.000 0.905 284 L HN 0.117 nan 8.230 nan 0.000 0.439 285 L N 0.985 122.187 121.223 -0.034 0.000 2.912 285 L HA 0.113 4.456 4.340 0.005 0.000 0.246 285 L C 0.036 176.924 176.870 0.031 0.000 1.371 285 L CA -0.115 54.759 54.840 0.057 0.000 1.196 285 L CB -1.533 40.673 42.059 0.245 0.000 1.596 285 L HN 0.417 nan 8.230 nan 0.000 0.429 286 T N -6.760 107.761 114.554 -0.054 0.000 2.907 286 T HA 0.281 4.634 4.350 0.005 0.000 0.290 286 T C 0.692 175.299 174.700 -0.154 0.000 1.066 286 T CA -0.884 61.168 62.100 -0.080 0.000 1.012 286 T CB 1.934 70.741 68.868 -0.102 0.000 1.184 286 T HN -0.039 nan 8.240 nan 0.000 0.522 287 D N 0.395 120.709 120.400 -0.143 0.000 2.144 287 D HA -0.086 4.557 4.640 0.005 0.000 0.199 287 D C 1.752 177.851 176.300 -0.336 0.000 0.984 287 D CA 1.315 55.169 54.000 -0.242 0.000 0.834 287 D CB 0.091 40.858 40.800 -0.054 0.000 0.955 287 D HN 0.726 nan 8.370 nan 0.000 0.465 288 E N 0.419 120.505 120.200 -0.189 0.000 2.072 288 E HA -0.070 4.283 4.350 0.005 0.000 0.191 288 E C 2.213 178.716 176.600 -0.162 0.000 0.985 288 E CA 0.880 57.191 56.400 -0.148 0.000 0.801 288 E CB -0.183 29.465 29.700 -0.087 0.000 0.750 288 E HN 0.247 nan 8.360 nan 0.000 0.452 289 G N 1.617 110.322 108.800 -0.159 0.000 2.480 289 G HA2 -0.252 3.711 3.960 0.005 0.000 0.216 289 G HA3 -0.252 3.711 3.960 0.005 0.000 0.216 289 G C 1.574 176.369 174.900 -0.175 0.000 1.200 289 G CA 0.550 45.571 45.100 -0.132 0.000 0.782 289 G HN 0.088 nan 8.290 nan 0.000 0.554 290 L N 0.466 121.524 121.223 -0.276 0.000 2.187 290 L HA -0.066 4.278 4.340 0.005 0.000 0.213 290 L C 2.719 179.357 176.870 -0.388 0.000 1.100 290 L CA 1.450 56.101 54.840 -0.314 0.000 0.765 290 L CB -0.386 41.440 42.059 -0.387 0.000 0.904 290 L HN 0.423 nan 8.230 nan 0.000 0.437 291 E N 0.589 120.474 120.200 -0.526 0.000 2.150 291 E HA -0.203 4.150 4.350 0.005 0.000 0.193 291 E C 2.229 178.782 176.600 -0.078 0.000 0.985 291 E CA 1.046 57.284 56.400 -0.270 0.000 0.814 291 E CB 0.079 29.657 29.700 -0.205 0.000 0.752 291 E HN 0.448 nan 8.360 nan 0.000 0.466 292 A N 0.354 123.124 122.820 -0.084 0.000 1.898 292 A HA -0.091 4.233 4.320 0.005 0.000 0.216 292 A C 2.320 179.895 177.584 -0.015 0.000 1.181 292 A CA 1.289 53.311 52.037 -0.025 0.000 0.620 292 A CB -0.479 18.517 19.000 -0.006 0.000 0.819 292 A HN 0.206 nan 8.150 nan 0.000 0.442 293 V N 0.632 120.527 119.914 -0.031 0.000 2.239 293 V HA -0.249 3.875 4.120 0.005 0.000 0.242 293 V C 2.391 178.477 176.094 -0.013 0.000 1.038 293 V CA 2.226 64.507 62.300 -0.030 0.000 1.002 293 V CB -1.222 30.576 31.823 -0.041 0.000 0.641 293 V HN 0.726 nan 8.190 nan 0.000 0.449 294 N N 0.589 119.307 118.700 0.029 0.000 2.069 294 N HA -0.301 4.442 4.740 0.005 0.000 0.196 294 N C 1.719 177.258 175.510 0.048 0.000 1.024 294 N CA 2.187 55.281 53.050 0.074 0.000 0.869 294 N CB -0.267 38.340 38.487 0.201 0.000 1.035 294 N HN 0.338 nan 8.380 nan 0.000 0.434 295 K N 0.954 121.381 120.400 0.045 0.000 2.009 295 K HA -0.159 4.165 4.320 0.005 0.000 0.210 295 K C 1.674 178.277 176.600 0.004 0.000 1.049 295 K CA 1.949 58.255 56.287 0.032 0.000 0.929 295 K CB -1.060 31.458 32.500 0.031 0.000 0.714 295 K HN 0.339 nan 8.250 nan 0.000 0.440 296 D N -0.337 120.053 120.400 -0.016 0.000 2.104 296 D HA -0.112 4.531 4.640 0.005 0.000 0.194 296 D C -0.331 175.923 176.300 -0.077 0.000 0.994 296 D CA 1.397 55.367 54.000 -0.050 0.000 0.830 296 D CB 0.301 41.058 40.800 -0.072 0.000 0.959 296 D HN 0.011 nan 8.370 nan 0.000 0.452 297 K N -0.231 120.124 120.400 -0.076 0.000 2.543 297 K HA 0.278 4.602 4.320 0.005 0.000 0.255 297 K C -2.697 173.882 176.600 -0.036 0.000 0.934 297 K CA -1.906 54.334 56.287 -0.078 0.000 0.810 297 K CB 1.908 34.318 32.500 -0.149 0.000 1.315 297 K HN -0.032 nan 8.250 nan 0.000 0.433 298 P HA 0.045 nan 4.420 nan 0.000 0.261 298 P C 0.337 177.639 177.300 0.004 0.000 1.183 298 P CA 0.105 63.215 63.100 0.017 0.000 0.761 298 P CB 0.694 32.412 31.700 0.030 0.000 0.785 299 L N 2.473 123.715 121.223 0.032 0.000 2.354 299 L HA 0.157 4.501 4.340 0.005 0.000 0.212 299 L C 1.720 178.600 176.870 0.017 0.000 1.091 299 L CA 1.277 56.133 54.840 0.027 0.000 0.828 299 L CB -0.577 41.527 42.059 0.075 0.000 0.973 299 L HN 0.738 nan 8.230 nan 0.000 0.461 300 G N 0.155 108.973 108.800 0.031 0.000 2.520 300 G HA2 -0.270 3.693 3.960 0.005 0.000 0.248 300 G HA3 -0.270 3.693 3.960 0.005 0.000 0.248 300 G C -0.034 174.890 174.900 0.040 0.000 1.161 300 G CA -0.245 44.870 45.100 0.026 0.000 0.946 300 G HN 0.472 nan 8.290 nan 0.000 0.565 301 A N 0.293 123.134 122.820 0.037 0.000 2.362 301 A HA 0.717 5.041 4.320 0.005 0.000 0.276 301 A C 0.715 178.334 177.584 0.057 0.000 1.153 301 A CA 0.625 52.690 52.037 0.046 0.000 0.813 301 A CB 0.283 19.311 19.000 0.047 0.000 1.081 301 A HN 2.272 nan 8.150 nan 0.000 0.507 302 V N 0.016 119.981 119.914 0.085 0.000 2.834 302 V HA 0.773 4.896 4.120 0.005 0.000 0.313 302 V C 0.988 177.160 176.094 0.129 0.000 1.060 302 V CA -0.034 62.331 62.300 0.107 0.000 0.989 302 V CB 1.186 33.117 31.823 0.179 0.000 1.041 302 V HN 1.153 nan 8.190 nan 0.000 0.459 303 A N 2.225 125.078 122.820 0.055 0.000 2.072 303 A HA 0.245 4.569 4.320 0.005 0.000 0.216 303 A C 1.108 178.666 177.584 -0.044 0.000 1.156 303 A CA 0.513 52.552 52.037 0.003 0.000 0.701 303 A CB -0.440 18.443 19.000 -0.196 0.000 0.816 303 A HN 0.972 nan 8.150 nan 0.000 0.458 304 L N 1.092 122.301 121.223 -0.022 0.000 2.385 304 L HA 0.184 4.528 4.340 0.005 0.000 0.281 304 L C 1.044 177.864 176.870 -0.084 0.000 1.106 304 L CA 0.147 54.938 54.840 -0.083 0.000 0.856 304 L CB 0.155 42.212 42.059 -0.002 0.000 1.186 304 L HN 0.285 nan 8.230 nan 0.000 0.453 305 K N 1.667 121.874 120.400 -0.322 0.000 2.015 305 K HA -0.257 4.066 4.320 0.005 0.000 0.216 305 K C 2.031 178.595 176.600 -0.062 0.000 1.052 305 K CA 2.199 58.277 56.287 -0.347 0.000 0.937 305 K CB -0.367 31.845 32.500 -0.480 0.000 0.719 305 K HN 0.901 nan 8.250 nan 0.000 0.446 306 S N 0.302 115.977 115.700 -0.042 0.000 2.374 306 S HA -0.247 4.226 4.470 0.005 0.000 0.227 306 S C 2.080 176.746 174.600 0.110 0.000 1.037 306 S CA 1.395 59.612 58.200 0.027 0.000 1.024 306 S CB -0.610 62.601 63.200 0.019 0.000 0.861 306 S HN 0.397 nan 8.310 nan 0.000 0.456 307 Y N 2.259 122.551 120.300 -0.013 0.000 2.365 307 Y HA 0.189 4.742 4.550 0.006 0.000 0.293 307 Y C 2.398 178.321 175.900 0.038 0.000 1.119 307 Y CA 1.096 59.201 58.100 0.009 0.000 1.203 307 Y CB -0.482 37.980 38.460 0.003 0.000 1.026 307 Y HN 0.346 nan 8.280 nan 0.000 0.549 308 E N 0.900 121.126 120.200 0.044 0.000 2.077 308 E HA -0.209 4.144 4.350 0.005 0.000 0.193 308 E C 1.764 178.360 176.600 -0.008 0.000 0.989 308 E CA 2.003 58.419 56.400 0.027 0.000 0.800 308 E CB -0.244 29.605 29.700 0.249 0.000 0.746 308 E HN 0.606 nan 8.360 nan 0.000 0.452 309 E N -0.215 120.005 120.200 0.033 0.000 2.204 309 E HA -0.172 4.181 4.350 0.005 0.000 0.195 309 E C 1.836 178.415 176.600 -0.035 0.000 0.990 309 E CA 1.054 57.467 56.400 0.022 0.000 0.821 309 E CB 0.029 29.753 29.700 0.040 0.000 0.750 309 E HN 0.284 nan 8.360 nan 0.000 0.477 310 E N 0.524 120.668 120.200 -0.094 0.000 2.051 310 E HA -0.067 4.286 4.350 0.005 0.000 0.189 310 E C 2.258 178.749 176.600 -0.180 0.000 0.979 310 E CA 0.558 56.884 56.400 -0.123 0.000 0.803 310 E CB -0.189 29.435 29.700 -0.125 0.000 0.761 310 E HN 0.296 nan 8.360 nan 0.000 0.451 311 L N 0.807 121.843 121.223 -0.312 0.000 2.191 311 L HA -0.077 4.267 4.340 0.005 0.000 0.212 311 L C 2.324 179.126 176.870 -0.113 0.000 1.103 311 L CA 0.867 55.559 54.840 -0.246 0.000 0.769 311 L CB -0.542 41.330 42.059 -0.312 0.000 0.908 311 L HN 0.027 nan 8.230 nan 0.000 0.438 312 A N 0.003 122.772 122.820 -0.084 0.000 2.225 312 A HA -0.175 4.148 4.320 0.005 0.000 0.215 312 A C 2.166 179.724 177.584 -0.043 0.000 1.164 312 A CA 1.133 53.145 52.037 -0.043 0.000 0.710 312 A CB -0.385 18.602 19.000 -0.020 0.000 0.780 312 A HN 0.356 nan 8.150 nan 0.000 0.473 313 K N 0.044 120.413 120.400 -0.051 0.000 2.362 313 K HA -0.097 4.226 4.320 0.005 0.000 0.200 313 K C 0.132 176.700 176.600 -0.053 0.000 1.046 313 K CA 0.660 56.920 56.287 -0.046 0.000 0.952 313 K CB -0.010 32.465 32.500 -0.043 0.000 0.753 313 K HN 0.411 nan 8.250 nan 0.000 0.466 314 D N 1.268 121.636 120.400 -0.054 0.000 2.339 314 D HA 0.032 4.675 4.640 0.005 0.000 0.241 314 D C -1.587 174.668 176.300 -0.076 0.000 1.183 314 D CA -2.367 51.593 54.000 -0.067 0.000 0.859 314 D CB 1.373 42.147 40.800 -0.043 0.000 1.067 314 D HN -0.070 nan 8.370 nan 0.000 0.484 315 P HA -0.163 nan 4.420 nan 0.000 0.220 315 P C 0.983 178.213 177.300 -0.116 0.000 1.144 315 P CA 0.911 63.952 63.100 -0.099 0.000 0.800 315 P CB 0.467 32.102 31.700 -0.108 0.000 0.772 316 R N -0.425 119.957 120.500 -0.196 0.000 2.073 316 R HA 0.060 4.403 4.340 0.005 0.000 0.229 316 R C 2.647 178.968 176.300 0.036 0.000 1.120 316 R CA 1.015 56.946 56.100 -0.281 0.000 0.967 316 R CB -0.699 29.090 30.300 -0.852 0.000 0.862 316 R HN 0.241 nan 8.270 nan 0.000 0.436 317 I N 0.775 121.402 120.570 0.096 0.000 2.353 317 I HA -0.172 4.001 4.170 0.005 0.000 0.248 317 I C 2.548 178.709 176.117 0.073 0.000 1.119 317 I CA 0.959 62.360 61.300 0.168 0.000 1.417 317 I CB -0.371 37.693 38.000 0.107 0.000 1.078 317 I HN 0.173 nan 8.210 nan 0.000 0.421 318 A N 0.936 123.766 122.820 0.017 0.000 1.930 318 A HA -0.113 4.210 4.320 0.005 0.000 0.217 318 A C 2.557 180.135 177.584 -0.010 0.000 1.175 318 A CA 1.731 53.763 52.037 -0.009 0.000 0.627 318 A CB -0.691 18.293 19.000 -0.026 0.000 0.815 318 A HN 0.412 nan 8.150 nan 0.000 0.443 319 A N -0.903 121.918 122.820 0.002 0.000 1.898 319 A HA -0.067 4.256 4.320 0.005 0.000 0.216 319 A C 2.294 179.891 177.584 0.022 0.000 1.181 319 A CA 2.237 54.275 52.037 0.003 0.000 0.620 319 A CB -1.276 17.728 19.000 0.007 0.000 0.819 319 A HN 0.422 nan 8.150 nan 0.000 0.442 320 T N -0.255 114.346 114.554 0.079 0.000 2.684 320 T HA -0.226 4.127 4.350 0.005 0.000 0.267 320 T C 1.931 176.637 174.700 0.010 0.000 1.036 320 T CA 2.070 64.214 62.100 0.072 0.000 1.148 320 T CB -0.301 68.636 68.868 0.116 0.000 0.863 320 T HN 0.443 nan 8.240 nan 0.000 0.436 321 M N 1.433 121.028 119.600 -0.009 0.000 2.175 321 M HA -0.006 4.477 4.480 0.005 0.000 0.264 321 M C 2.102 178.319 176.300 -0.139 0.000 1.063 321 M CA 1.550 56.810 55.300 -0.067 0.000 1.119 321 M CB -0.478 32.065 32.600 -0.095 0.000 1.377 321 M HN 0.323 nan 8.290 nan 0.000 0.415 322 E N -0.481 119.654 120.200 -0.107 0.000 2.051 322 E HA -0.230 4.123 4.350 0.005 0.000 0.192 322 E C 1.685 178.206 176.600 -0.133 0.000 0.991 322 E CA 1.499 57.825 56.400 -0.123 0.000 0.799 322 E CB -0.175 29.475 29.700 -0.083 0.000 0.748 322 E HN 0.556 nan 8.360 nan 0.000 0.449 323 N N 0.390 119.035 118.700 -0.091 0.000 2.166 323 N HA -0.135 4.608 4.740 0.005 0.000 0.186 323 N C 1.681 177.123 175.510 -0.114 0.000 1.019 323 N CA 1.219 54.220 53.050 -0.081 0.000 0.856 323 N CB -0.259 38.204 38.487 -0.040 0.000 0.993 323 N HN 0.280 nan 8.380 nan 0.000 0.426 324 A N 1.272 124.014 122.820 -0.130 0.000 1.898 324 A HA -0.141 4.182 4.320 0.005 0.000 0.216 324 A C 2.091 179.379 177.584 -0.492 0.000 1.181 324 A CA 1.132 53.066 52.037 -0.172 0.000 0.620 324 A CB -0.516 18.460 19.000 -0.039 0.000 0.819 324 A HN 0.331 nan 8.150 nan 0.000 0.442 325 Q N -0.555 118.875 119.800 -0.617 0.000 2.291 325 Q HA -0.077 4.266 4.340 0.005 0.000 0.205 325 Q C 1.396 177.123 176.000 -0.455 0.000 0.970 325 Q CA 1.307 56.610 55.803 -0.833 0.000 0.876 325 Q CB -0.077 28.330 28.738 -0.553 0.000 0.935 325 Q HN 0.607 nan 8.270 nan 0.000 0.455 326 K N -0.167 120.065 120.400 -0.281 0.000 2.374 326 K HA 0.126 4.449 4.320 0.005 0.000 0.196 326 K C 0.737 177.264 176.600 -0.122 0.000 1.023 326 K CA 0.014 56.202 56.287 -0.164 0.000 1.103 326 K CB 0.831 33.262 32.500 -0.115 0.000 0.848 326 K HN 0.095 nan 8.250 nan 0.000 0.528 327 G N 1.094 109.810 108.800 -0.140 0.000 2.543 327 G HA2 0.087 4.051 3.960 0.005 0.000 0.290 327 G HA3 0.087 4.051 3.960 0.005 0.000 0.290 327 G C -1.118 173.784 174.900 0.004 0.000 1.310 327 G CA -0.366 44.701 45.100 -0.055 0.000 1.025 327 G HN 0.099 nan 8.290 nan 0.000 0.502 328 E N -0.125 120.127 120.200 0.086 0.000 2.129 328 E HA 0.256 4.609 4.350 0.005 0.000 0.268 328 E C -0.045 176.747 176.600 0.319 0.000 0.900 328 E CA -0.830 55.685 56.400 0.192 0.000 0.755 328 E CB 0.849 30.680 29.700 0.219 0.000 1.117 328 E HN 0.105 nan 8.360 nan 0.000 0.410 329 I N 4.260 124.980 120.570 0.251 0.000 2.826 329 I HA -0.107 4.066 4.170 0.005 0.000 0.295 329 I C 0.759 177.078 176.117 0.336 0.000 1.213 329 I CA 0.342 61.788 61.300 0.244 0.000 1.436 329 I CB -0.084 37.973 38.000 0.094 0.000 1.348 329 I HN 0.764 nan 8.210 nan 0.000 0.570 330 M N 10.609 130.421 119.600 0.354 0.000 2.307 330 M HA 0.225 4.708 4.480 0.005 0.000 0.346 330 M C -2.334 174.046 176.300 0.132 0.000 1.552 330 M CA -1.367 54.006 55.300 0.121 0.000 1.116 330 M CB -0.088 32.553 32.600 0.068 0.000 1.889 330 M HN 0.182 nan 8.290 nan 0.000 0.460 331 P HA 0.132 nan 4.420 nan 0.000 0.268 331 P C -0.632 176.577 177.300 -0.151 0.000 1.204 331 P CA 0.155 63.146 63.100 -0.182 0.000 0.768 331 P CB 0.399 31.762 31.700 -0.562 0.000 0.842 332 N N 2.780 121.471 118.700 -0.014 0.000 2.230 332 N HA 0.032 4.775 4.740 0.005 0.000 0.202 332 N C 0.486 175.972 175.510 -0.041 0.000 1.119 332 N CA -0.121 52.917 53.050 -0.019 0.000 0.851 332 N CB -0.699 37.866 38.487 0.130 0.000 0.990 332 N HN 0.386 nan 8.380 nan 0.000 0.497 333 I N -2.639 117.854 120.570 -0.127 0.000 2.823 333 I HA 0.296 4.469 4.170 0.005 0.000 0.290 333 I C -1.177 174.843 176.117 -0.163 0.000 1.091 333 I CA -1.753 59.465 61.300 -0.137 0.000 1.365 333 I CB 0.549 38.384 38.000 -0.275 0.000 1.427 333 I HN -0.262 nan 8.210 nan 0.000 0.583 334 P HA -0.210 nan 4.420 nan 0.000 0.217 334 P C 1.090 178.342 177.300 -0.080 0.000 1.148 334 P CA 1.611 64.662 63.100 -0.082 0.000 0.828 334 P CB 0.087 31.761 31.700 -0.042 0.000 0.783 335 Q N -1.311 118.410 119.800 -0.133 0.000 2.437 335 Q HA -0.060 4.283 4.340 0.005 0.000 0.210 335 Q C 2.129 178.214 176.000 0.142 0.000 0.972 335 Q CA 0.923 56.711 55.803 -0.024 0.000 0.903 335 Q CB -0.911 27.756 28.738 -0.119 0.000 0.967 335 Q HN 0.157 nan 8.270 nan 0.000 0.486 336 M N 0.100 119.715 119.600 0.025 0.000 2.279 336 M HA -0.135 4.348 4.480 0.005 0.000 0.264 336 M C 1.600 177.959 176.300 0.098 0.000 1.062 336 M CA 1.563 56.917 55.300 0.091 0.000 1.099 336 M CB -0.301 32.221 32.600 -0.130 0.000 1.394 336 M HN 0.262 nan 8.290 nan 0.000 0.426 337 S N -0.617 115.110 115.700 0.045 0.000 2.423 337 S HA 0.042 4.515 4.470 0.005 0.000 0.231 337 S C 2.085 176.752 174.600 0.111 0.000 1.014 337 S CA 0.801 59.029 58.200 0.045 0.000 0.965 337 S CB -0.952 62.247 63.200 -0.001 0.000 0.785 337 S HN 0.525 nan 8.310 nan 0.000 0.495 338 A N 1.404 124.311 122.820 0.146 0.000 1.897 338 A HA 0.150 4.473 4.320 0.005 0.000 0.215 338 A C 1.884 179.572 177.584 0.172 0.000 1.181 338 A CA 1.099 53.236 52.037 0.166 0.000 0.620 338 A CB -0.986 18.116 19.000 0.170 0.000 0.821 338 A HN 0.540 nan 8.150 nan 0.000 0.443 339 F N 1.326 121.296 119.950 0.033 0.000 2.134 339 F HA -0.166 4.364 4.527 0.005 0.000 0.299 339 F C 2.113 177.856 175.800 -0.095 0.000 1.097 339 F CA 2.206 60.160 58.000 -0.077 0.000 1.264 339 F CB -0.218 38.688 39.000 -0.156 0.000 1.001 339 F HN 0.365 nan 8.300 nan 0.000 0.479 340 E N -1.245 119.034 120.200 0.132 0.000 2.150 340 E HA -0.248 4.105 4.350 0.005 0.000 0.193 340 E C 1.880 178.461 176.600 -0.032 0.000 0.985 340 E CA 1.409 57.827 56.400 0.031 0.000 0.814 340 E CB -0.509 29.238 29.700 0.079 0.000 0.752 340 E HN 0.652 nan 8.360 nan 0.000 0.466 341 Y N 1.235 121.497 120.300 -0.064 0.000 2.206 341 Y HA -0.007 4.546 4.550 0.005 0.000 0.292 341 Y C 2.275 178.119 175.900 -0.093 0.000 1.123 341 Y CA 1.124 59.191 58.100 -0.057 0.000 1.142 341 Y CB -0.401 38.040 38.460 -0.031 0.000 1.006 341 Y HN -0.042 nan 8.280 nan 0.000 0.518 342 A N -0.203 122.473 122.820 -0.240 0.000 1.883 342 A HA -0.169 4.154 4.320 0.005 0.000 0.217 342 A C 2.277 179.622 177.584 -0.398 0.000 1.186 342 A CA 2.324 54.171 52.037 -0.316 0.000 0.624 342 A CB -1.349 17.556 19.000 -0.160 0.000 0.822 342 A HN 0.352 nan 8.150 nan 0.000 0.444 343 V N -0.024 119.604 119.914 -0.476 0.000 2.453 343 V HA -0.180 3.943 4.120 0.005 0.000 0.247 343 V C 2.617 178.559 176.094 -0.253 0.000 1.048 343 V CA 1.933 63.976 62.300 -0.428 0.000 1.049 343 V CB -0.792 30.590 31.823 -0.735 0.000 0.672 343 V HN 0.657 nan 8.190 nan 0.000 0.457 344 R N 0.129 120.480 120.500 -0.248 0.000 2.081 344 R HA -0.179 4.165 4.340 0.005 0.000 0.235 344 R C 2.271 178.458 176.300 -0.188 0.000 1.131 344 R CA 2.205 58.215 56.100 -0.149 0.000 0.960 344 R CB -0.479 29.751 30.300 -0.117 0.000 0.856 344 R HN 0.510 nan 8.270 nan 0.000 0.436 345 T N 0.783 115.133 114.554 -0.340 0.000 2.737 345 T HA -0.077 4.276 4.350 0.005 0.000 0.265 345 T C 1.853 176.444 174.700 -0.182 0.000 1.038 345 T CA 1.376 63.294 62.100 -0.304 0.000 1.144 345 T CB -0.311 68.261 68.868 -0.492 0.000 0.866 345 T HN 0.465 nan 8.240 nan 0.000 0.434 346 A N 1.060 123.772 122.820 -0.180 0.000 1.883 346 A HA -0.080 4.243 4.320 0.005 0.000 0.217 346 A C 2.597 180.138 177.584 -0.073 0.000 1.186 346 A CA 1.557 53.527 52.037 -0.111 0.000 0.624 346 A CB -1.130 17.806 19.000 -0.107 0.000 0.822 346 A HN 0.344 nan 8.150 nan 0.000 0.444 347 V N 0.281 120.159 119.914 -0.060 0.000 2.343 347 V HA -0.273 3.850 4.120 0.005 0.000 0.247 347 V C 2.431 178.505 176.094 -0.033 0.000 1.051 347 V CA 2.042 64.328 62.300 -0.024 0.000 1.036 347 V CB -0.658 31.176 31.823 0.019 0.000 0.654 347 V HN 0.570 nan 8.190 nan 0.000 0.451 348 I N 0.465 121.008 120.570 -0.045 0.000 2.226 348 I HA -0.203 3.970 4.170 0.005 0.000 0.245 348 I C 2.277 178.369 176.117 -0.041 0.000 1.100 348 I CA 1.394 62.669 61.300 -0.041 0.000 1.374 348 I CB -0.490 37.484 38.000 -0.044 0.000 1.057 348 I HN 0.376 nan 8.210 nan 0.000 0.413 349 N N 1.176 119.847 118.700 -0.049 0.000 2.216 349 N HA -0.072 4.671 4.740 0.005 0.000 0.183 349 N C 1.866 177.355 175.510 -0.035 0.000 1.017 349 N CA 1.460 54.486 53.050 -0.040 0.000 0.861 349 N CB -0.329 38.132 38.487 -0.044 0.000 0.986 349 N HN 0.316 nan 8.380 nan 0.000 0.428 350 A N 0.752 123.550 122.820 -0.037 0.000 1.929 350 A HA 0.147 4.470 4.320 0.005 0.000 0.216 350 A C 2.304 179.869 177.584 -0.033 0.000 1.176 350 A CA 1.617 53.635 52.037 -0.032 0.000 0.628 350 A CB -0.710 18.271 19.000 -0.031 0.000 0.816 350 A HN 0.284 nan 8.150 nan 0.000 0.444 351 A N 0.420 123.219 122.820 -0.035 0.000 1.898 351 A HA -0.085 4.239 4.320 0.005 0.000 0.216 351 A C 2.495 180.056 177.584 -0.038 0.000 1.181 351 A CA 2.282 54.296 52.037 -0.039 0.000 0.620 351 A CB -0.917 18.056 19.000 -0.044 0.000 0.819 351 A HN 0.974 nan 8.150 nan 0.000 0.442 352 S N -2.139 113.541 115.700 -0.034 0.000 2.453 352 S HA 0.316 4.790 4.470 0.005 0.000 0.231 352 S C 1.597 176.181 174.600 -0.027 0.000 1.005 352 S CA 1.341 59.523 58.200 -0.030 0.000 0.949 352 S CB -0.220 62.964 63.200 -0.026 0.000 0.774 352 S HN 1.932 nan 8.310 nan 0.000 0.510 353 G N 1.750 110.533 108.800 -0.027 0.000 2.213 353 G HA2 -0.316 3.648 3.960 0.005 0.000 0.226 353 G HA3 -0.316 3.648 3.960 0.005 0.000 0.226 353 G C 0.873 175.761 174.900 -0.020 0.000 0.992 353 G CA 0.350 45.435 45.100 -0.024 0.000 0.632 353 G HN 0.545 nan 8.290 nan 0.000 0.511 354 R N 0.493 120.981 120.500 -0.020 0.000 2.170 354 R HA -0.005 4.338 4.340 0.005 0.000 0.242 354 R C 0.778 177.068 176.300 -0.017 0.000 1.145 354 R CA 1.855 57.944 56.100 -0.017 0.000 0.984 354 R CB -0.065 30.225 30.300 -0.017 0.000 0.869 354 R HN 0.552 nan 8.270 nan 0.000 0.455 355 Q N -0.560 119.228 119.800 -0.020 0.000 2.418 355 Q HA 0.176 4.519 4.340 0.005 0.000 0.282 355 Q C -1.045 174.943 176.000 -0.020 0.000 1.044 355 Q CA -0.601 55.191 55.803 -0.019 0.000 0.813 355 Q CB 2.412 31.137 28.738 -0.022 0.000 1.428 355 Q HN 0.192 nan 8.270 nan 0.000 0.402 356 T N -2.521 112.023 114.554 -0.016 0.000 2.828 356 T HA 0.213 4.567 4.350 0.005 0.000 0.290 356 T C 1.315 176.005 174.700 -0.017 0.000 1.019 356 T CA -0.644 61.447 62.100 -0.015 0.000 1.031 356 T CB 0.668 69.530 68.868 -0.010 0.000 1.001 356 T HN 0.317 nan 8.240 nan 0.000 0.531 357 V N 1.089 120.993 119.914 -0.015 0.000 2.332 357 V HA -0.175 3.948 4.120 0.005 0.000 0.248 357 V C 2.659 178.745 176.094 -0.014 0.000 1.055 357 V CA 2.079 64.370 62.300 -0.016 0.000 1.038 357 V CB -0.815 31.001 31.823 -0.013 0.000 0.651 357 V HN 0.934 nan 8.190 nan 0.000 0.450 358 D N -0.361 120.034 120.400 -0.009 0.000 2.106 358 D HA -0.178 4.465 4.640 0.005 0.000 0.191 358 D C 2.281 178.575 176.300 -0.009 0.000 0.997 358 D CA 1.469 55.465 54.000 -0.007 0.000 0.834 358 D CB -0.005 40.794 40.800 -0.003 0.000 0.956 358 D HN 0.419 nan 8.370 nan 0.000 0.448 359 E N 0.669 120.863 120.200 -0.010 0.000 2.047 359 E HA -0.117 4.237 4.350 0.005 0.000 0.191 359 E C 2.108 178.697 176.600 -0.018 0.000 0.987 359 E CA 0.668 57.062 56.400 -0.011 0.000 0.799 359 E CB -0.379 29.316 29.700 -0.010 0.000 0.752 359 E HN 0.204 nan 8.360 nan 0.000 0.449 360 A N 1.262 124.068 122.820 -0.024 0.000 1.883 360 A HA -0.164 4.159 4.320 0.005 0.000 0.217 360 A C 2.390 179.949 177.584 -0.041 0.000 1.186 360 A CA 1.350 53.365 52.037 -0.036 0.000 0.624 360 A CB -0.758 18.219 19.000 -0.039 0.000 0.822 360 A HN 0.200 nan 8.150 nan 0.000 0.444 361 L N -0.938 120.267 121.223 -0.031 0.000 2.217 361 L HA -0.113 4.230 4.340 0.005 0.000 0.211 361 L C 2.564 179.419 176.870 -0.025 0.000 1.107 361 L CA 1.520 56.342 54.840 -0.030 0.000 0.783 361 L CB -0.369 41.680 42.059 -0.017 0.000 0.919 361 L HN 0.498 nan 8.230 nan 0.000 0.442 362 K N 0.431 120.820 120.400 -0.017 0.000 2.026 362 K HA -0.198 4.126 4.320 0.005 0.000 0.208 362 K C 1.564 178.158 176.600 -0.010 0.000 1.048 362 K CA 1.803 58.084 56.287 -0.010 0.000 0.929 362 K CB 0.041 32.539 32.500 -0.004 0.000 0.713 362 K HN 0.206 nan 8.250 nan 0.000 0.439 363 D N 0.483 120.874 120.400 -0.015 0.000 2.144 363 D HA -0.118 4.525 4.640 0.005 0.000 0.200 363 D C 1.787 178.075 176.300 -0.020 0.000 0.978 363 D CA 1.240 55.233 54.000 -0.012 0.000 0.833 363 D CB -0.168 40.624 40.800 -0.014 0.000 0.961 363 D HN 0.382 nan 8.370 nan 0.000 0.470 364 A N 0.879 123.671 122.820 -0.047 0.000 1.855 364 A HA -0.238 4.085 4.320 0.005 0.000 0.215 364 A C 2.194 179.747 177.584 -0.053 0.000 1.191 364 A CA 1.936 53.925 52.037 -0.079 0.000 0.613 364 A CB -0.767 18.154 19.000 -0.132 0.000 0.829 364 A HN 0.157 nan 8.150 nan 0.000 0.442 365 Q N -0.235 119.543 119.800 -0.038 0.000 1.998 365 Q HA -0.191 4.153 4.340 0.005 0.000 0.209 365 Q C 2.023 178.028 176.000 0.010 0.000 1.002 365 Q CA 3.134 58.928 55.803 -0.015 0.000 0.858 365 Q CB -1.137 27.596 28.738 -0.008 0.000 0.932 365 Q HN 0.555 nan 8.270 nan 0.000 0.416 366 T N 0.364 114.926 114.554 0.014 0.000 2.685 366 T HA -0.264 4.089 4.350 0.005 0.000 0.268 366 T C 1.708 176.431 174.700 0.039 0.000 1.034 366 T CA 1.738 63.854 62.100 0.028 0.000 1.149 366 T CB -0.384 68.497 68.868 0.023 0.000 0.860 366 T HN 0.376 nan 8.240 nan 0.000 0.449 367 R N 0.460 120.980 120.500 0.034 0.000 2.073 367 R HA 0.022 4.365 4.340 0.005 0.000 0.234 367 R C 2.383 178.726 176.300 0.071 0.000 1.134 367 R CA 1.311 57.444 56.100 0.054 0.000 0.952 367 R CB -0.335 30.000 30.300 0.058 0.000 0.850 367 R HN 0.413 nan 8.270 nan 0.000 0.433 368 I N 0.338 120.944 120.570 0.060 0.000 2.439 368 I HA -0.178 3.995 4.170 0.005 0.000 0.251 368 I C 2.020 178.222 176.117 0.142 0.000 1.139 368 I CA 1.539 62.901 61.300 0.103 0.000 1.438 368 I CB -0.340 37.694 38.000 0.057 0.000 1.085 368 I HN 0.363 nan 8.210 nan 0.000 0.427 369 T N -2.141 112.476 114.554 0.106 0.000 3.088 369 T HA 0.086 4.440 4.350 0.005 0.000 0.259 369 T C 0.989 175.753 174.700 0.105 0.000 1.122 369 T CA -0.052 62.122 62.100 0.123 0.000 1.095 369 T CB -0.071 68.855 68.868 0.097 0.000 0.930 369 T HN 0.162 nan 8.240 nan 0.000 0.508 370 K N 0.000 120.452 120.400 0.087 0.000 2.780 370 K HA 0.000 4.323 4.320 0.005 0.000 0.191 370 K CA 0.000 56.329 56.287 0.070 0.000 0.838 370 K CB 0.000 32.534 32.500 0.057 0.000 1.064 370 K HN 0.000 nan 8.250 nan 0.000 0.543