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 3exg_1_Q DATA FIRST_RESID 0 DATA SEQUENCE MFANDATFEI KKCDLHRLEE GPPVTTVLTR EDGLKYYRMM QTVRRMELKA DATA SEQUENCE DQLYKQKIIR GFCHLCDGQE ACCVGLEAGI NPTDHLITAY RAHGFTFTRG DATA SEQUENCE LSVREILAEL TGRKGGCAKG KGGSMHMYAK NFYGGNGIVG AQVPLGAGIA DATA SEQUENCE LACKYNGKDE VCLTLYGDGA ANQGQIFEAY NMAALWKLPC IFICENNRXX DATA SEQUENCE XXXXVERAAA STDYYKRGDF IPGLRVDGMD ILCVREATRF AAAYCRSGKG DATA SEQUENCE PILMELQTYR YHXXXXXXXX XXXXTREEIQ EVRSKSDPIM LLKDRMVNSN DATA SEQUENCE LASVEELKEI DVEVRKEIED AAQFATADPE PPLEELGYHI YSSDPPFEVR DATA SEQUENCE GANQWIKFKS VS 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.139 176.300 -0.268 0.000 1.140 0 M CA 0.000 55.170 55.300 -0.217 0.000 0.988 0 M CB 0.000 32.533 32.600 -0.111 0.000 1.302 1 F N 2.779 122.722 119.950 -0.012 0.000 2.450 1 F HA 0.886 5.413 4.527 -0.000 0.000 0.332 1 F C 1.179 176.974 175.800 -0.009 0.000 1.093 1 F CA -0.422 57.572 58.000 -0.011 0.000 1.003 1 F CB 1.848 40.840 39.000 -0.014 0.000 1.151 1 F HN 1.175 nan 8.300 nan 0.000 0.474 2 A N 2.133 125.081 122.820 0.213 0.000 2.532 2 A HA -0.045 4.275 4.320 -0.000 0.000 0.248 2 A C 0.903 178.543 177.584 0.093 0.000 1.118 2 A CA 0.555 52.657 52.037 0.108 0.000 0.805 2 A CB -0.045 19.005 19.000 0.083 0.000 1.068 2 A HN 0.892 nan 8.150 nan 0.000 0.518 3 N N -1.429 117.302 118.700 0.050 0.000 2.257 3 N HA 0.201 4.941 4.740 -0.000 0.000 0.200 3 N C -1.368 174.156 175.510 0.022 0.000 1.163 3 N CA 0.772 53.843 53.050 0.035 0.000 0.891 3 N CB 0.494 38.996 38.487 0.026 0.000 1.067 3 N HN 0.844 nan 8.380 nan 0.000 0.497 4 D N -1.682 118.732 120.400 0.023 0.000 2.783 4 D HA 0.592 5.232 4.640 -0.000 0.000 0.253 4 D C -1.354 174.945 176.300 -0.002 0.000 1.206 4 D CA -0.902 53.115 54.000 0.028 0.000 0.740 4 D CB 0.778 41.592 40.800 0.022 0.000 1.313 4 D HN 0.029 nan 8.370 nan 0.000 0.427 5 A N 0.062 122.873 122.820 -0.015 0.000 2.524 5 A HA 0.914 5.234 4.320 -0.000 0.000 0.289 5 A C -1.091 176.281 177.584 -0.353 0.000 1.248 5 A CA -0.769 51.135 52.037 -0.223 0.000 0.712 5 A CB 2.016 20.805 19.000 -0.352 0.000 1.312 5 A HN 0.515 nan 8.150 nan 0.000 0.441 6 T N 0.887 115.054 114.554 -0.644 0.000 2.840 6 T HA 0.658 5.008 4.350 -0.000 0.000 0.287 6 T C -1.476 172.840 174.700 -0.640 0.000 0.991 6 T CA 0.135 61.978 62.100 -0.429 0.000 0.964 6 T CB 0.001 68.750 68.868 -0.198 0.000 0.954 6 T HN 0.351 nan 8.240 nan 0.000 0.438 7 F N 1.017 120.976 119.950 0.016 0.000 2.598 7 F HA 0.598 5.125 4.527 0.000 0.000 0.327 7 F C 0.640 176.446 175.800 0.009 0.000 1.057 7 F CA -1.390 56.618 58.000 0.014 0.000 0.957 7 F CB 1.232 40.243 39.000 0.018 0.000 1.278 7 F HN 0.342 nan 8.300 nan 0.000 0.484 8 E N 1.949 122.261 120.200 0.186 0.000 2.249 8 E HA 0.456 4.806 4.350 -0.000 0.000 0.280 8 E C -0.479 176.181 176.600 0.099 0.000 1.016 8 E CA -0.541 55.922 56.400 0.105 0.000 0.830 8 E CB 1.315 31.053 29.700 0.064 0.000 1.081 8 E HN 0.484 nan 8.360 nan 0.000 0.395 9 I N -1.007 119.598 120.570 0.059 0.000 2.793 9 I HA 0.435 4.605 4.170 -0.000 0.000 0.313 9 I C 0.118 176.236 176.117 0.003 0.000 0.998 9 I CA -1.123 60.193 61.300 0.026 0.000 1.140 9 I CB 1.395 39.403 38.000 0.014 0.000 1.327 9 I HN 0.338 nan 8.210 nan 0.000 0.491 10 K N 3.125 123.517 120.400 -0.014 0.000 2.380 10 K HA 0.068 4.388 4.320 -0.000 0.000 0.267 10 K C -0.320 176.254 176.600 -0.043 0.000 0.990 10 K CA -0.286 55.985 56.287 -0.026 0.000 0.946 10 K CB 0.747 33.227 32.500 -0.033 0.000 0.937 10 K HN 0.842 nan 8.250 nan 0.000 0.491 11 K N 2.554 122.925 120.400 -0.048 0.000 2.234 11 K HA 0.177 4.497 4.320 -0.000 0.000 0.282 11 K C -0.953 175.593 176.600 -0.091 0.000 1.039 11 K CA -0.763 55.483 56.287 -0.067 0.000 0.928 11 K CB 0.839 33.306 32.500 -0.053 0.000 1.039 11 K HN 0.428 nan 8.250 nan 0.000 0.470 12 C N 3.612 122.838 119.300 -0.124 0.000 2.644 12 C HA 0.156 4.616 4.460 -0.000 0.000 0.417 12 C C 0.150 175.054 174.990 -0.143 0.000 1.304 12 C CA -0.632 58.292 59.018 -0.156 0.000 2.035 12 C CB -0.383 27.245 27.740 -0.185 0.000 2.673 12 C HN 0.822 nan 8.230 nan 0.000 0.602 13 D N 1.581 121.863 120.400 -0.197 0.000 2.362 13 D HA 0.403 5.043 4.640 -0.000 0.000 0.242 13 D C -0.196 176.065 176.300 -0.064 0.000 1.132 13 D CA 0.330 54.248 54.000 -0.137 0.000 0.907 13 D CB 0.737 41.413 40.800 -0.206 0.000 1.195 13 D HN 0.384 nan 8.370 nan 0.000 0.429 14 L N 1.034 122.339 121.223 0.137 0.000 2.341 14 L HA 0.370 4.710 4.340 -0.000 0.000 0.267 14 L C -0.559 176.533 176.870 0.371 0.000 1.009 14 L CA -0.867 54.097 54.840 0.207 0.000 0.819 14 L CB 2.039 44.144 42.059 0.077 0.000 1.323 14 L HN 0.407 nan 8.230 nan 0.000 0.425 15 H N 3.038 122.223 119.070 0.192 0.000 2.823 15 H HA 0.396 4.952 4.556 0.000 0.000 0.332 15 H C -0.290 175.051 175.328 0.022 0.000 0.980 15 H CA -0.549 55.521 56.048 0.037 0.000 1.286 15 H CB 0.798 30.478 29.762 -0.137 0.000 1.541 15 H HN 0.469 nan 8.280 nan 0.000 0.521 16 R N 3.469 123.682 120.500 -0.478 0.000 3.641 16 R HA -0.141 4.199 4.340 -0.000 0.000 0.286 16 R C -1.150 175.095 176.300 -0.091 0.000 1.153 16 R CA 0.742 56.639 56.100 -0.338 0.000 0.775 16 R CB -1.796 28.218 30.300 -0.477 0.000 1.215 16 R HN 0.581 nan 8.270 nan 0.000 0.474 17 L N 1.167 122.381 121.223 -0.015 0.000 2.376 17 L HA 0.170 4.510 4.340 -0.000 0.000 0.275 17 L C 1.850 178.760 176.870 0.066 0.000 0.987 17 L CA -0.702 54.178 54.840 0.066 0.000 0.828 17 L CB 1.824 43.945 42.059 0.104 0.000 1.249 17 L HN 0.091 nan 8.230 nan 0.000 0.409 18 E N 3.654 123.906 120.200 0.086 0.000 2.072 18 E HA -0.222 4.128 4.350 -0.000 0.000 0.218 18 E C -0.159 176.482 176.600 0.068 0.000 1.051 18 E CA 1.675 58.121 56.400 0.075 0.000 0.880 18 E CB -0.057 29.701 29.700 0.097 0.000 0.783 18 E HN 0.747 nan 8.360 nan 0.000 0.473 19 E N -0.323 119.936 120.200 0.098 0.000 2.390 19 E HA 0.578 4.928 4.350 -0.000 0.000 0.280 19 E C -0.378 176.232 176.600 0.017 0.000 0.992 19 E CA -0.402 56.025 56.400 0.045 0.000 0.790 19 E CB 1.502 31.231 29.700 0.047 0.000 1.248 19 E HN 0.167 nan 8.360 nan 0.000 0.447 20 G N 0.766 109.437 108.800 -0.216 0.000 2.890 20 G HA2 0.639 4.599 3.960 -0.000 0.000 0.189 20 G HA3 0.639 4.599 3.960 -0.000 0.000 0.189 20 G C -2.461 171.889 174.900 -0.917 0.000 1.342 20 G CA -1.199 43.437 45.100 -0.775 0.000 1.026 20 G HN 0.479 nan 8.290 nan 0.000 0.579 21 P HA 0.289 nan 4.420 nan 0.000 0.278 21 P C -2.450 174.735 177.300 -0.192 0.000 1.238 21 P CA -1.049 61.764 63.100 -0.478 0.000 0.794 21 P CB 0.598 32.102 31.700 -0.326 0.000 0.955 22 P HA -0.035 nan 4.420 nan 0.000 0.267 22 P C 0.806 178.091 177.300 -0.025 0.000 1.200 22 P CA 0.055 63.143 63.100 -0.020 0.000 0.772 22 P CB 0.316 32.031 31.700 0.025 0.000 0.855 23 V N -1.373 118.530 119.914 -0.018 0.000 3.620 23 V HA 0.179 4.299 4.120 -0.000 0.000 0.286 23 V C 0.730 176.833 176.094 0.016 0.000 1.288 23 V CA 0.404 62.697 62.300 -0.010 0.000 1.178 23 V CB -0.894 30.921 31.823 -0.014 0.000 0.986 23 V HN 0.658 nan 8.190 nan 0.000 0.431 24 T N -0.189 114.382 114.554 0.027 0.000 2.933 24 T HA 0.600 4.950 4.350 -0.000 0.000 0.305 24 T C -0.719 174.018 174.700 0.062 0.000 1.092 24 T CA 0.242 62.369 62.100 0.045 0.000 1.008 24 T CB 2.174 71.058 68.868 0.027 0.000 1.102 24 T HN 0.527 nan 8.240 nan 0.000 0.469 25 T N 1.979 116.591 114.554 0.097 0.000 2.843 25 T HA 0.688 5.038 4.350 -0.000 0.000 0.302 25 T C -1.660 173.125 174.700 0.141 0.000 1.232 25 T CA -0.402 61.764 62.100 0.110 0.000 1.009 25 T CB 1.588 70.528 68.868 0.119 0.000 1.254 25 T HN 0.443 nan 8.240 nan 0.000 0.504 26 V N 3.706 123.695 119.914 0.125 0.000 2.384 26 V HA 0.527 4.647 4.120 -0.000 0.000 0.287 26 V C -0.233 175.958 176.094 0.160 0.000 1.020 26 V CA -0.800 61.573 62.300 0.122 0.000 0.850 26 V CB 1.402 33.261 31.823 0.061 0.000 0.987 26 V HN 0.762 nan 8.190 nan 0.000 0.436 27 L N 5.985 127.348 121.223 0.233 0.000 2.265 27 L HA 0.503 4.843 4.340 -0.000 0.000 0.289 27 L C 0.661 177.600 176.870 0.115 0.000 1.033 27 L CA -0.216 54.745 54.840 0.203 0.000 0.814 27 L CB 1.823 44.066 42.059 0.306 0.000 1.203 27 L HN 0.854 nan 8.230 nan 0.000 0.423 28 T N 1.799 116.373 114.554 0.034 0.000 2.913 28 T HA 0.142 4.492 4.350 -0.000 0.000 0.297 28 T C 1.234 175.910 174.700 -0.041 0.000 1.029 28 T CA -0.440 61.659 62.100 -0.002 0.000 1.104 28 T CB 1.349 70.205 68.868 -0.020 0.000 0.964 28 T HN 0.751 nan 8.240 nan 0.000 0.532 29 R N 1.602 122.082 120.500 -0.033 0.000 2.082 29 R HA -0.168 4.172 4.340 -0.000 0.000 0.234 29 R C 2.051 178.282 176.300 -0.115 0.000 1.136 29 R CA 2.297 58.355 56.100 -0.069 0.000 0.935 29 R CB -0.930 29.336 30.300 -0.056 0.000 0.842 29 R HN 0.985 nan 8.270 nan 0.000 0.430 30 E N -0.013 120.129 120.200 -0.096 0.000 2.169 30 E HA -0.239 4.111 4.350 -0.000 0.000 0.202 30 E C 1.520 178.020 176.600 -0.166 0.000 1.016 30 E CA 1.907 58.243 56.400 -0.107 0.000 0.817 30 E CB -0.074 29.584 29.700 -0.071 0.000 0.736 30 E HN 0.374 nan 8.360 nan 0.000 0.462 31 D N -1.016 119.249 120.400 -0.225 0.000 2.077 31 D HA -0.091 4.549 4.640 -0.000 0.000 0.196 31 D C 1.852 177.728 176.300 -0.706 0.000 0.986 31 D CA 1.424 55.154 54.000 -0.450 0.000 0.829 31 D CB -0.642 39.912 40.800 -0.411 0.000 0.983 31 D HN 0.328 nan 8.370 nan 0.000 0.453 32 G N 0.508 109.032 108.800 -0.460 0.000 2.470 32 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.220 32 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.220 32 G C 1.530 176.331 174.900 -0.166 0.000 1.121 32 G CA 0.167 45.085 45.100 -0.304 0.000 0.766 32 G HN 0.175 nan 8.290 nan 0.000 0.553 33 L N 0.337 121.453 121.223 -0.178 0.000 2.156 33 L HA 0.146 4.486 4.340 -0.000 0.000 0.208 33 L C 2.565 179.412 176.870 -0.038 0.000 1.095 33 L CA 1.540 56.315 54.840 -0.108 0.000 0.770 33 L CB -0.449 41.535 42.059 -0.125 0.000 0.914 33 L HN 0.236 nan 8.230 nan 0.000 0.439 34 K N -1.860 118.473 120.400 -0.112 0.000 2.098 34 K HA -0.141 4.179 4.320 -0.000 0.000 0.203 34 K C 2.169 178.833 176.600 0.107 0.000 1.051 34 K CA 0.727 56.995 56.287 -0.031 0.000 0.957 34 K CB -0.055 32.397 32.500 -0.080 0.000 0.738 34 K HN 0.121 nan 8.250 nan 0.000 0.447 35 Y N -0.141 120.177 120.300 0.031 0.000 2.207 35 Y HA -0.241 4.309 4.550 -0.000 0.000 0.287 35 Y C 2.216 178.140 175.900 0.040 0.000 1.156 35 Y CA 0.741 58.851 58.100 0.017 0.000 1.182 35 Y CB -1.292 37.165 38.460 -0.005 0.000 0.979 35 Y HN 0.194 nan 8.280 nan 0.000 0.521 36 Y N 1.007 121.367 120.300 0.099 0.000 2.089 36 Y HA -0.258 4.292 4.550 -0.000 0.000 0.282 36 Y C 2.940 178.866 175.900 0.044 0.000 1.139 36 Y CA 2.243 60.369 58.100 0.044 0.000 1.123 36 Y CB -0.352 38.106 38.460 -0.003 0.000 0.980 36 Y HN -0.008 nan 8.280 nan 0.000 0.493 37 R N -0.026 120.640 120.500 0.276 0.000 2.133 37 R HA -0.265 4.075 4.340 -0.000 0.000 0.247 37 R C 2.212 178.582 176.300 0.117 0.000 1.151 37 R CA 2.212 58.423 56.100 0.184 0.000 0.971 37 R CB -0.400 29.990 30.300 0.149 0.000 0.866 37 R HN 0.460 nan 8.270 nan 0.000 0.447 38 M N -0.093 119.589 119.600 0.138 0.000 2.064 38 M HA -0.173 4.307 4.480 -0.000 0.000 0.260 38 M C 2.387 178.719 176.300 0.054 0.000 1.073 38 M CA 1.913 57.320 55.300 0.177 0.000 1.124 38 M CB -0.098 32.596 32.600 0.157 0.000 1.326 38 M HN 0.232 nan 8.290 nan 0.000 0.410 39 M N -0.645 118.934 119.600 -0.035 0.000 2.073 39 M HA -0.289 4.191 4.480 -0.000 0.000 0.258 39 M C 2.145 178.346 176.300 -0.166 0.000 1.070 39 M CA 1.663 56.889 55.300 -0.124 0.000 1.103 39 M CB -1.048 31.450 32.600 -0.170 0.000 1.321 39 M HN 0.257 nan 8.290 nan 0.000 0.405 40 Q N 0.179 119.831 119.800 -0.247 0.000 2.152 40 Q HA -0.126 4.214 4.340 -0.000 0.000 0.206 40 Q C 2.018 177.945 176.000 -0.122 0.000 0.985 40 Q CA 1.952 57.632 55.803 -0.205 0.000 0.863 40 Q CB -0.742 27.882 28.738 -0.191 0.000 0.904 40 Q HN 0.549 nan 8.270 nan 0.000 0.422 41 T N -0.021 114.469 114.554 -0.107 0.000 2.737 41 T HA -0.059 4.291 4.350 -0.000 0.000 0.265 41 T C 1.948 176.473 174.700 -0.291 0.000 1.038 41 T CA 1.188 63.170 62.100 -0.197 0.000 1.144 41 T CB -0.180 68.551 68.868 -0.228 0.000 0.866 41 T HN 0.053 nan 8.240 nan 0.000 0.434 42 V N 1.761 121.534 119.914 -0.235 0.000 2.490 42 V HA -0.140 3.980 4.120 -0.000 0.000 0.250 42 V C 2.622 178.645 176.094 -0.119 0.000 1.061 42 V CA 1.528 63.713 62.300 -0.191 0.000 1.064 42 V CB -0.552 31.205 31.823 -0.110 0.000 0.670 42 V HN 0.256 nan 8.190 nan 0.000 0.461 43 R N 0.925 121.365 120.500 -0.100 0.000 2.075 43 R HA -0.112 4.228 4.340 -0.000 0.000 0.230 43 R C 2.336 178.610 176.300 -0.042 0.000 1.140 43 R CA 1.671 57.742 56.100 -0.049 0.000 0.928 43 R CB -0.630 29.641 30.300 -0.049 0.000 0.834 43 R HN 0.249 nan 8.270 nan 0.000 0.429 44 R N 0.506 120.967 120.500 -0.066 0.000 2.127 44 R HA -0.137 4.203 4.340 -0.000 0.000 0.238 44 R C 2.202 178.464 176.300 -0.064 0.000 1.134 44 R CA 1.779 57.847 56.100 -0.054 0.000 0.975 44 R CB -0.930 29.335 30.300 -0.059 0.000 0.865 44 R HN 0.495 nan 8.270 nan 0.000 0.447 45 M N 0.788 120.324 119.600 -0.107 0.000 2.132 45 M HA -0.104 4.376 4.480 -0.000 0.000 0.263 45 M C 1.322 177.587 176.300 -0.057 0.000 1.065 45 M CA 1.685 56.915 55.300 -0.116 0.000 1.122 45 M CB 0.017 32.495 32.600 -0.203 0.000 1.365 45 M HN -0.111 nan 8.290 nan 0.000 0.411 46 E N 0.867 121.051 120.200 -0.026 0.000 2.153 46 E HA -0.142 4.208 4.350 -0.000 0.000 0.194 46 E C 2.121 178.714 176.600 -0.011 0.000 0.988 46 E CA 1.123 57.532 56.400 0.015 0.000 0.811 46 E CB -0.487 29.235 29.700 0.037 0.000 0.746 46 E HN 0.584 nan 8.360 nan 0.000 0.466 47 L N 0.714 121.936 121.223 -0.001 0.000 2.027 47 L HA -0.198 4.142 4.340 -0.000 0.000 0.206 47 L C 2.539 179.407 176.870 -0.003 0.000 1.074 47 L CA 1.256 56.102 54.840 0.010 0.000 0.745 47 L CB -0.296 41.777 42.059 0.024 0.000 0.898 47 L HN 0.049 nan 8.230 nan 0.000 0.433 48 K N 0.502 120.896 120.400 -0.011 0.000 2.057 48 K HA -0.126 4.194 4.320 -0.000 0.000 0.207 48 K C 1.939 178.537 176.600 -0.004 0.000 1.049 48 K CA 1.591 57.874 56.287 -0.007 0.000 0.931 48 K CB -0.361 32.130 32.500 -0.016 0.000 0.714 48 K HN 0.230 nan 8.250 nan 0.000 0.440 49 A N 0.917 123.727 122.820 -0.018 0.000 1.865 49 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 49 A C 2.095 179.685 177.584 0.010 0.000 1.191 49 A CA 2.256 54.283 52.037 -0.016 0.000 0.623 49 A CB -1.261 17.718 19.000 -0.036 0.000 0.826 49 A HN 0.609 nan 8.150 nan 0.000 0.444 50 D N -1.287 119.093 120.400 -0.034 0.000 2.182 50 D HA -0.219 4.421 4.640 -0.000 0.000 0.201 50 D C 2.030 178.370 176.300 0.068 0.000 0.986 50 D CA 1.699 55.673 54.000 -0.043 0.000 0.847 50 D CB -0.104 40.570 40.800 -0.209 0.000 0.942 50 D HN 0.597 nan 8.370 nan 0.000 0.467 51 Q N -0.319 119.508 119.800 0.046 0.000 2.204 51 Q HA -0.022 4.318 4.340 -0.000 0.000 0.198 51 Q C 2.302 178.335 176.000 0.054 0.000 0.946 51 Q CA 0.303 56.135 55.803 0.049 0.000 0.859 51 Q CB -0.017 28.739 28.738 0.030 0.000 0.946 51 Q HN 0.386 nan 8.270 nan 0.000 0.474 52 L N 0.237 121.494 121.223 0.057 0.000 2.191 52 L HA -0.175 4.165 4.340 -0.000 0.000 0.212 52 L C 2.242 179.165 176.870 0.089 0.000 1.103 52 L CA 1.214 56.086 54.840 0.053 0.000 0.769 52 L CB -0.407 41.677 42.059 0.041 0.000 0.908 52 L HN 0.336 nan 8.230 nan 0.000 0.438 53 Y N 0.536 120.820 120.300 -0.028 0.000 2.397 53 Y HA -0.073 4.477 4.550 0.000 0.000 0.292 53 Y C 2.398 178.282 175.900 -0.025 0.000 1.115 53 Y CA 0.962 59.044 58.100 -0.029 0.000 1.208 53 Y CB 0.144 38.587 38.460 -0.029 0.000 1.046 53 Y HN -0.055 nan 8.280 nan 0.000 0.552 54 K N 0.126 120.530 120.400 0.007 0.000 2.211 54 K HA -0.142 4.178 4.320 -0.000 0.000 0.203 54 K C 1.715 178.259 176.600 -0.093 0.000 1.050 54 K CA 1.355 57.593 56.287 -0.082 0.000 0.945 54 K CB -0.094 32.412 32.500 0.010 0.000 0.732 54 K HN 0.492 nan 8.250 nan 0.000 0.451 55 Q N 0.428 120.195 119.800 -0.054 0.000 2.472 55 Q HA -0.015 4.325 4.340 -0.000 0.000 0.208 55 Q C -0.064 175.888 176.000 -0.080 0.000 0.958 55 Q CA 0.366 56.138 55.803 -0.052 0.000 0.932 55 Q CB 0.331 29.055 28.738 -0.022 0.000 1.007 55 Q HN 0.085 nan 8.270 nan 0.000 0.508 56 K N -1.094 119.226 120.400 -0.133 0.000 3.512 56 K HA -0.188 4.132 4.320 -0.000 0.000 0.309 56 K C 0.761 177.311 176.600 -0.084 0.000 1.350 56 K CA 0.840 57.036 56.287 -0.151 0.000 0.960 56 K CB -1.722 30.702 32.500 -0.127 0.000 1.290 56 K HN 0.268 nan 8.250 nan 0.000 0.454 57 I N 0.206 120.749 120.570 -0.044 0.000 2.614 57 I HA -0.035 4.135 4.170 -0.000 0.000 0.258 57 I C 1.341 177.458 176.117 -0.000 0.000 1.189 57 I CA 0.888 62.174 61.300 -0.023 0.000 1.462 57 I CB -0.548 37.444 38.000 -0.014 0.000 1.092 57 I HN 0.104 nan 8.210 nan 0.000 0.442 58 I N 2.534 123.125 120.570 0.035 0.000 2.339 58 I HA 0.263 4.433 4.170 -0.000 0.000 0.290 58 I C 0.374 176.556 176.117 0.108 0.000 0.994 58 I CA -0.377 60.989 61.300 0.111 0.000 1.191 58 I CB 0.963 39.100 38.000 0.228 0.000 1.343 58 I HN 0.052 nan 8.210 nan 0.000 0.458 59 R N 3.546 124.083 120.500 0.063 0.000 2.705 59 R HA 0.778 5.118 4.340 -0.000 0.000 0.246 59 R C 0.729 177.058 176.300 0.048 0.000 1.142 59 R CA -0.374 55.730 56.100 0.006 0.000 1.114 59 R CB 0.546 30.820 30.300 -0.043 0.000 1.256 59 R HN 0.751 nan 8.270 nan 0.000 0.536 60 G N 0.510 109.270 108.800 -0.066 0.000 2.574 60 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.286 60 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.286 60 G C -0.566 174.211 174.900 -0.205 0.000 1.212 60 G CA 0.042 44.992 45.100 -0.250 0.000 0.979 60 G HN 0.363 nan 8.290 nan 0.000 0.557 61 F N -0.096 119.878 119.950 0.039 0.000 2.382 61 F HA 0.608 5.135 4.527 0.000 0.000 0.331 61 F C 1.019 176.682 175.800 -0.229 0.000 1.121 61 F CA -0.341 57.582 58.000 -0.129 0.000 1.183 61 F CB 1.655 40.578 39.000 -0.128 0.000 1.207 61 F HN 0.582 nan 8.300 nan 0.000 0.555 62 C N 2.590 121.673 119.300 -0.362 0.000 3.309 62 C HA 0.365 4.825 4.460 -0.000 0.000 0.335 62 C C -1.186 173.519 174.990 -0.475 0.000 1.018 62 C CA -0.562 58.184 59.018 -0.454 0.000 1.326 62 C CB -1.380 25.709 27.740 -1.085 0.000 1.752 62 C HN 0.810 nan 8.230 nan 0.000 0.567 63 H N 3.841 122.871 119.070 -0.067 0.000 2.556 63 H HA 0.572 5.128 4.556 -0.000 0.000 0.310 63 H C 0.028 175.224 175.328 -0.220 0.000 1.057 63 H CA -0.063 55.926 56.048 -0.098 0.000 1.264 63 H CB 0.808 30.578 29.762 0.013 0.000 1.404 63 H HN 0.533 nan 8.280 nan 0.000 0.462 64 L N 2.326 123.530 121.223 -0.032 0.000 2.416 64 L HA 0.255 4.595 4.340 -0.000 0.000 0.262 64 L C 0.669 177.528 176.870 -0.018 0.000 1.093 64 L CA -0.674 54.137 54.840 -0.050 0.000 0.801 64 L CB 1.061 43.091 42.059 -0.049 0.000 1.191 64 L HN 0.832 nan 8.230 nan 0.000 0.459 65 C N -2.840 116.444 119.300 -0.027 0.000 3.386 65 C HA 0.206 4.666 4.460 -0.000 0.000 0.279 65 C C 0.402 175.367 174.990 -0.041 0.000 1.508 65 C CA -0.829 58.164 59.018 -0.042 0.000 1.801 65 C CB -1.222 26.475 27.740 -0.072 0.000 2.798 65 C HN 0.810 nan 8.230 nan 0.000 0.605 66 D N 1.169 121.585 120.400 0.027 0.000 2.425 66 D HA 0.380 5.020 4.640 -0.000 0.000 0.247 66 D C 1.189 177.416 176.300 -0.122 0.000 1.147 66 D CA 1.178 55.204 54.000 0.042 0.000 0.879 66 D CB 1.010 41.927 40.800 0.194 0.000 1.179 66 D HN 0.973 nan 8.370 nan 0.000 0.456 67 G N 2.886 111.490 108.800 -0.327 0.000 2.218 67 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.216 67 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.216 67 G C 0.584 175.257 174.900 -0.378 0.000 0.994 67 G CA -0.004 44.615 45.100 -0.802 0.000 0.637 67 G HN 0.562 nan 8.290 nan 0.000 0.505 68 Q N -0.334 119.327 119.800 -0.232 0.000 2.165 68 Q HA 0.331 4.671 4.340 -0.000 0.000 0.245 68 Q C 1.175 177.063 176.000 -0.187 0.000 0.841 68 Q CA -0.041 55.654 55.803 -0.180 0.000 1.078 68 Q CB 0.561 29.214 28.738 -0.141 0.000 1.169 68 Q HN 0.529 nan 8.270 nan 0.000 0.475 69 E N 0.824 120.917 120.200 -0.178 0.000 2.358 69 E HA -0.052 4.298 4.350 -0.000 0.000 0.195 69 E C 1.774 178.260 176.600 -0.189 0.000 1.010 69 E CA 0.808 57.099 56.400 -0.182 0.000 0.856 69 E CB 0.117 29.730 29.700 -0.145 0.000 0.795 69 E HN 0.379 nan 8.360 nan 0.000 0.504 70 A N 0.070 122.790 122.820 -0.167 0.000 2.015 70 A HA -0.166 4.154 4.320 -0.000 0.000 0.219 70 A C 2.143 179.619 177.584 -0.179 0.000 1.163 70 A CA 0.904 52.844 52.037 -0.161 0.000 0.646 70 A CB -0.717 18.206 19.000 -0.128 0.000 0.806 70 A HN 0.374 nan 8.150 nan 0.000 0.448 71 C N -0.902 118.288 119.300 -0.184 0.000 2.541 71 C HA -0.146 4.314 4.460 -0.000 0.000 0.282 71 C C 3.086 177.925 174.990 -0.252 0.000 1.263 71 C CA 0.997 59.913 59.018 -0.171 0.000 1.709 71 C CB -1.310 26.353 27.740 -0.128 0.000 2.097 71 C HN 0.863 nan 8.230 nan 0.000 0.480 72 C N -0.295 118.715 119.300 -0.483 0.000 2.464 72 C HA 0.088 4.548 4.460 -0.000 0.000 0.278 72 C C 2.434 177.184 174.990 -0.399 0.000 1.375 72 C CA 0.512 59.075 59.018 -0.759 0.000 1.761 72 C CB -1.673 25.225 27.740 -1.404 0.000 1.944 72 C HN 0.418 nan 8.230 nan 0.000 0.509 73 V N 2.124 121.853 119.914 -0.309 0.000 2.488 73 V HA 0.093 4.213 4.120 -0.000 0.000 0.246 73 V C 2.968 178.872 176.094 -0.316 0.000 1.046 73 V CA 2.196 64.341 62.300 -0.259 0.000 1.053 73 V CB -1.451 30.247 31.823 -0.208 0.000 0.679 73 V HN 0.638 nan 8.190 nan 0.000 0.458 74 G N -0.362 108.260 108.800 -0.296 0.000 2.443 74 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.219 74 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.219 74 G C 1.472 176.263 174.900 -0.181 0.000 1.131 74 G CA 0.533 45.463 45.100 -0.284 0.000 0.775 74 G HN 0.364 nan 8.290 nan 0.000 0.547 75 L N 0.314 121.461 121.223 -0.126 0.000 2.095 75 L HA 0.171 4.511 4.340 -0.000 0.000 0.204 75 L C 2.492 179.341 176.870 -0.034 0.000 1.080 75 L CA 1.408 56.228 54.840 -0.034 0.000 0.759 75 L CB -0.465 41.638 42.059 0.073 0.000 0.914 75 L HN 0.227 nan 8.230 nan 0.000 0.439 76 E N -0.427 119.729 120.200 -0.074 0.000 2.338 76 E HA -0.073 4.277 4.350 -0.000 0.000 0.197 76 E C 1.985 178.543 176.600 -0.071 0.000 1.007 76 E CA 0.900 57.262 56.400 -0.063 0.000 0.849 76 E CB -0.007 29.634 29.700 -0.099 0.000 0.774 76 E HN 0.378 nan 8.360 nan 0.000 0.506 77 A N -0.524 122.218 122.820 -0.130 0.000 2.169 77 A HA 0.179 4.499 4.320 -0.000 0.000 0.212 77 A C 2.017 179.582 177.584 -0.031 0.000 1.153 77 A CA 0.925 52.898 52.037 -0.107 0.000 0.756 77 A CB -0.245 18.557 19.000 -0.329 0.000 0.813 77 A HN 0.301 nan 8.150 nan 0.000 0.471 78 G N -0.376 108.409 108.800 -0.026 0.000 3.126 78 G HA2 0.449 4.409 3.960 -0.000 0.000 0.224 78 G HA3 0.449 4.409 3.960 -0.000 0.000 0.224 78 G C 0.373 175.287 174.900 0.023 0.000 1.142 78 G CA 0.578 45.683 45.100 0.009 0.000 0.759 78 G HN 0.667 nan 8.290 nan 0.000 0.550 79 I N -3.486 117.094 120.570 0.017 0.000 3.174 79 I HA 0.572 4.742 4.170 -0.000 0.000 0.313 79 I C -1.026 175.100 176.117 0.015 0.000 1.155 79 I CA -1.573 59.740 61.300 0.022 0.000 0.977 79 I CB 1.601 39.618 38.000 0.028 0.000 1.248 79 I HN -0.169 nan 8.210 nan 0.000 0.453 80 N N 2.046 120.754 118.700 0.014 0.000 2.413 80 N HA 0.415 5.155 4.740 -0.000 0.000 0.266 80 N C -2.016 173.485 175.510 -0.014 0.000 1.238 80 N CA -1.372 51.680 53.050 0.004 0.000 0.972 80 N CB 0.398 38.890 38.487 0.008 0.000 1.210 80 N HN 0.539 nan 8.380 nan 0.000 0.547 81 P HA -0.054 nan 4.420 nan 0.000 0.241 81 P C 0.525 177.784 177.300 -0.070 0.000 1.191 81 P CA 1.049 64.121 63.100 -0.046 0.000 0.771 81 P CB -0.020 31.655 31.700 -0.041 0.000 0.929 82 T N -4.955 109.567 114.554 -0.053 0.000 3.107 82 T HA 0.104 4.454 4.350 -0.000 0.000 0.249 82 T C 0.518 175.151 174.700 -0.112 0.000 1.096 82 T CA -0.253 61.803 62.100 -0.074 0.000 1.012 82 T CB -0.280 68.582 68.868 -0.010 0.000 0.977 82 T HN -0.064 nan 8.240 nan 0.000 0.527 83 D N 1.349 121.709 120.400 -0.067 0.000 2.387 83 D HA 0.298 4.938 4.640 -0.000 0.000 0.251 83 D C 0.045 176.297 176.300 -0.080 0.000 1.141 83 D CA -0.272 53.741 54.000 0.021 0.000 0.987 83 D CB 0.762 41.600 40.800 0.064 0.000 1.116 83 D HN 0.382 nan 8.370 nan 0.000 0.491 84 H N -0.150 118.989 119.070 0.114 0.000 2.616 84 H HA 0.617 5.173 4.556 -0.000 0.000 0.353 84 H C -0.625 174.805 175.328 0.171 0.000 1.170 84 H CA -0.750 55.416 56.048 0.197 0.000 1.212 84 H CB 2.625 32.534 29.762 0.246 0.000 1.653 84 H HN 0.159 nan 8.280 nan 0.000 0.537 85 L N 2.508 123.942 121.223 0.351 0.000 2.445 85 L HA 0.564 4.904 4.340 -0.000 0.000 0.262 85 L C -1.700 175.340 176.870 0.283 0.000 0.974 85 L CA -0.606 54.382 54.840 0.246 0.000 0.822 85 L CB 2.391 44.569 42.059 0.200 0.000 1.339 85 L HN 0.618 nan 8.230 nan 0.000 0.409 86 I N 3.177 123.800 120.570 0.088 0.000 2.607 86 I HA 0.563 4.733 4.170 -0.000 0.000 0.290 86 I C -1.159 174.869 176.117 -0.148 0.000 1.129 86 I CA 0.153 61.433 61.300 -0.033 0.000 1.042 86 I CB 2.369 40.366 38.000 -0.004 0.000 1.242 86 I HN 0.744 nan 8.210 nan 0.000 0.421 87 T N 4.068 118.490 114.554 -0.220 0.000 2.716 87 T HA 0.815 5.165 4.350 -0.000 0.000 0.286 87 T C 0.118 174.673 174.700 -0.241 0.000 1.052 87 T CA 0.313 62.252 62.100 -0.268 0.000 1.024 87 T CB 1.646 70.250 68.868 -0.441 0.000 1.349 87 T HN 0.728 nan 8.240 nan 0.000 0.525 88 A N 0.288 122.925 122.820 -0.305 0.000 3.364 88 A HA 0.441 4.761 4.320 -0.000 0.000 0.157 88 A C 0.821 178.164 177.584 -0.402 0.000 1.964 88 A CA 0.606 52.415 52.037 -0.379 0.000 1.162 88 A CB -0.913 17.738 19.000 -0.582 0.000 1.836 88 A HN 1.014 nan 8.150 nan 0.000 0.802 89 Y N -1.748 118.412 120.300 -0.233 0.000 2.466 89 Y HA 0.473 5.023 4.550 0.000 0.000 0.272 89 Y C 1.128 176.909 175.900 -0.197 0.000 1.169 89 Y CA 0.138 58.088 58.100 -0.250 0.000 1.285 89 Y CB -0.162 38.075 38.460 -0.372 0.000 1.078 89 Y HN 0.316 nan 8.280 nan 0.000 0.523 90 R N 1.440 121.765 120.500 -0.292 0.000 3.463 90 R HA 0.627 4.967 4.340 -0.000 0.000 0.303 90 R C -0.064 176.187 176.300 -0.082 0.000 1.370 90 R CA 0.093 56.097 56.100 -0.161 0.000 1.524 90 R CB -0.137 30.032 30.300 -0.219 0.000 1.389 90 R HN 0.336 nan 8.270 nan 0.000 0.640 91 A N 0.781 123.590 122.820 -0.018 0.000 2.538 91 A HA 0.168 4.488 4.320 -0.000 0.000 0.269 91 A C 0.605 178.358 177.584 0.281 0.000 1.231 91 A CA -0.292 51.876 52.037 0.218 0.000 0.948 91 A CB -0.166 19.029 19.000 0.326 0.000 1.110 91 A HN 0.773 nan 8.150 nan 0.000 0.529 92 H N -0.241 118.907 119.070 0.130 0.000 2.319 92 H HA -0.166 4.390 4.556 -0.000 0.000 0.297 92 H C 2.392 177.745 175.328 0.042 0.000 1.097 92 H CA 0.977 57.071 56.048 0.076 0.000 1.285 92 H CB 0.084 29.866 29.762 0.033 0.000 1.368 92 H HN 0.499 nan 8.280 nan 0.000 0.495 93 G N 0.586 109.446 108.800 0.101 0.000 2.459 93 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.217 93 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.217 93 G C 1.282 176.125 174.900 -0.095 0.000 1.183 93 G CA 0.992 46.066 45.100 -0.044 0.000 0.776 93 G HN 0.249 nan 8.290 nan 0.000 0.552 94 F N 1.351 121.231 119.950 -0.116 0.000 2.102 94 F HA -0.065 4.462 4.527 -0.000 0.000 0.298 94 F C 3.157 178.607 175.800 -0.583 0.000 1.105 94 F CA 1.672 59.474 58.000 -0.330 0.000 1.239 94 F CB -0.943 37.838 39.000 -0.365 0.000 0.991 94 F HN 0.029 nan 8.300 nan 0.000 0.474 95 T N 0.213 114.579 114.554 -0.313 0.000 2.721 95 T HA -0.282 4.068 4.350 -0.000 0.000 0.268 95 T C 1.696 176.353 174.700 -0.071 0.000 1.038 95 T CA 1.685 63.628 62.100 -0.261 0.000 1.145 95 T CB -0.638 68.279 68.868 0.082 0.000 0.858 95 T HN 0.220 nan 8.240 nan 0.000 0.459 96 F N 1.973 121.838 119.950 -0.142 0.000 2.149 96 F HA -0.045 4.482 4.527 0.000 0.000 0.294 96 F C 2.733 178.457 175.800 -0.127 0.000 1.095 96 F CA 1.668 59.605 58.000 -0.106 0.000 1.276 96 F CB -0.979 37.970 39.000 -0.084 0.000 1.023 96 F HN 0.199 nan 8.300 nan 0.000 0.480 97 T N -1.274 113.161 114.554 -0.198 0.000 2.929 97 T HA -0.131 4.219 4.350 -0.000 0.000 0.271 97 T C 1.859 176.390 174.700 -0.282 0.000 1.085 97 T CA 0.909 62.828 62.100 -0.302 0.000 1.125 97 T CB -0.403 68.337 68.868 -0.213 0.000 0.874 97 T HN 0.215 nan 8.240 nan 0.000 0.494 98 R N 0.370 120.710 120.500 -0.266 0.000 2.359 98 R HA 0.359 4.699 4.340 -0.000 0.000 0.231 98 R C 1.689 177.881 176.300 -0.179 0.000 0.913 98 R CA 0.655 56.627 56.100 -0.214 0.000 1.075 98 R CB 0.526 30.652 30.300 -0.290 0.000 1.087 98 R HN 0.660 nan 8.270 nan 0.000 0.515 99 G N 0.185 108.849 108.800 -0.227 0.000 3.180 99 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.197 99 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.197 99 G C -0.259 174.580 174.900 -0.102 0.000 1.149 99 G CA -0.741 44.261 45.100 -0.164 0.000 0.847 99 G HN 0.063 nan 8.290 nan 0.000 0.469 100 L N 2.817 124.026 121.223 -0.024 0.000 2.467 100 L HA 0.545 4.885 4.340 -0.000 0.000 0.270 100 L C 1.544 178.499 176.870 0.143 0.000 1.205 100 L CA 0.548 55.423 54.840 0.059 0.000 0.828 100 L CB 1.093 43.212 42.059 0.099 0.000 1.101 100 L HN 0.663 nan 8.230 nan 0.000 0.479 101 S N 0.812 116.593 115.700 0.134 0.000 2.617 101 S HA 0.280 4.750 4.470 -0.000 0.000 0.269 101 S C 1.115 175.806 174.600 0.151 0.000 1.292 101 S CA -0.787 57.519 58.200 0.177 0.000 1.010 101 S CB 1.086 64.331 63.200 0.075 0.000 0.944 101 S HN 0.306 nan 8.310 nan 0.000 0.536 102 V N 2.232 122.206 119.914 0.099 0.000 2.594 102 V HA -0.114 4.006 4.120 -0.000 0.000 0.253 102 V C 2.834 178.938 176.094 0.017 0.000 1.069 102 V CA 1.981 64.268 62.300 -0.022 0.000 1.082 102 V CB -1.197 30.542 31.823 -0.140 0.000 0.680 102 V HN 0.901 nan 8.190 nan 0.000 0.469 103 R N 0.305 120.819 120.500 0.023 0.000 2.096 103 R HA -0.213 4.127 4.340 -0.000 0.000 0.240 103 R C 2.316 178.703 176.300 0.145 0.000 1.139 103 R CA 2.193 58.321 56.100 0.046 0.000 0.952 103 R CB -0.140 30.083 30.300 -0.127 0.000 0.854 103 R HN 0.703 nan 8.270 nan 0.000 0.436 104 E N -0.460 119.804 120.200 0.107 0.000 2.122 104 E HA -0.070 4.280 4.350 -0.000 0.000 0.190 104 E C 2.048 178.712 176.600 0.106 0.000 0.977 104 E CA 0.806 57.286 56.400 0.134 0.000 0.820 104 E CB 0.015 29.782 29.700 0.112 0.000 0.770 104 E HN 0.355 nan 8.360 nan 0.000 0.462 105 I N 1.372 121.988 120.570 0.077 0.000 2.179 105 I HA -0.275 3.895 4.170 -0.000 0.000 0.242 105 I C 2.375 178.482 176.117 -0.017 0.000 1.088 105 I CA 1.243 62.560 61.300 0.028 0.000 1.357 105 I CB -0.265 37.739 38.000 0.006 0.000 1.051 105 I HN 0.107 nan 8.210 nan 0.000 0.409 106 L N 0.473 121.697 121.223 0.002 0.000 2.156 106 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 106 L C 2.764 179.653 176.870 0.032 0.000 1.095 106 L CA 0.954 55.791 54.840 -0.005 0.000 0.770 106 L CB -0.561 41.504 42.059 0.009 0.000 0.914 106 L HN 0.204 nan 8.230 nan 0.000 0.439 107 A N -0.317 122.558 122.820 0.092 0.000 2.067 107 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 107 A C 2.165 179.777 177.584 0.047 0.000 1.158 107 A CA 1.644 53.728 52.037 0.078 0.000 0.661 107 A CB -0.243 18.872 19.000 0.192 0.000 0.801 107 A HN 0.372 nan 8.150 nan 0.000 0.452 108 E N -0.036 120.199 120.200 0.058 0.000 2.122 108 E HA 0.050 4.400 4.350 -0.000 0.000 0.190 108 E C 1.765 178.389 176.600 0.040 0.000 0.977 108 E CA 0.520 56.956 56.400 0.060 0.000 0.820 108 E CB -0.337 29.416 29.700 0.089 0.000 0.770 108 E HN 0.528 nan 8.360 nan 0.000 0.462 109 L N 0.601 121.827 121.223 0.005 0.000 2.131 109 L HA -0.116 4.224 4.340 -0.000 0.000 0.210 109 L C 1.985 178.865 176.870 0.016 0.000 1.092 109 L CA 1.788 56.622 54.840 -0.010 0.000 0.759 109 L CB -0.505 41.501 42.059 -0.087 0.000 0.903 109 L HN 0.341 nan 8.230 nan 0.000 0.435 110 T N -3.627 110.930 114.554 0.006 0.000 3.144 110 T HA 0.202 4.552 4.350 -0.000 0.000 0.249 110 T C 1.188 175.884 174.700 -0.007 0.000 1.089 110 T CA 0.256 62.355 62.100 -0.001 0.000 0.989 110 T CB 0.083 68.939 68.868 -0.019 0.000 0.992 110 T HN 0.411 nan 8.240 nan 0.000 0.540 111 G N 2.564 111.368 108.800 0.006 0.000 2.372 111 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.297 111 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.297 111 G C -0.188 174.700 174.900 -0.020 0.000 1.005 111 G CA -0.421 44.681 45.100 0.004 0.000 1.173 111 G HN 0.557 nan 8.290 nan 0.000 0.511 112 R N -0.327 120.156 120.500 -0.028 0.000 2.873 112 R HA 0.445 4.785 4.340 -0.000 0.000 0.264 112 R C 1.664 177.942 176.300 -0.036 0.000 1.026 112 R CA -0.613 55.451 56.100 -0.060 0.000 1.002 112 R CB 0.695 30.920 30.300 -0.125 0.000 1.174 112 R HN 0.482 nan 8.270 nan 0.000 0.488 113 K N -0.201 120.172 120.400 -0.046 0.000 2.211 113 K HA -0.073 4.247 4.320 -0.000 0.000 0.204 113 K C 1.354 177.974 176.600 0.034 0.000 1.047 113 K CA 1.878 58.159 56.287 -0.010 0.000 0.935 113 K CB -0.199 32.291 32.500 -0.016 0.000 0.728 113 K HN 0.653 nan 8.250 nan 0.000 0.452 114 G N 1.495 110.313 108.800 0.029 0.000 2.848 114 G HA2 0.089 4.049 3.960 -0.000 0.000 0.208 114 G HA3 0.089 4.049 3.960 -0.000 0.000 0.208 114 G C 0.586 175.595 174.900 0.182 0.000 1.152 114 G CA 0.050 45.245 45.100 0.158 0.000 0.789 114 G HN 0.442 nan 8.290 nan 0.000 0.531 115 G N -0.644 108.221 108.800 0.108 0.000 2.667 115 G HA2 0.195 4.155 3.960 -0.000 0.000 0.250 115 G HA3 0.195 4.155 3.960 -0.000 0.000 0.250 115 G C 1.391 176.361 174.900 0.116 0.000 1.212 115 G CA 0.230 45.397 45.100 0.111 0.000 0.874 115 G HN 0.569 nan 8.290 nan 0.000 0.561 116 C N -1.115 118.258 119.300 0.121 0.000 2.491 116 C HA 0.456 4.916 4.460 -0.000 0.000 0.277 116 C C 2.087 177.148 174.990 0.119 0.000 1.455 116 C CA 0.288 59.379 59.018 0.122 0.000 1.758 116 C CB -1.162 26.661 27.740 0.138 0.000 1.745 116 C HN 0.771 nan 8.230 nan 0.000 0.558 117 A N -0.461 122.429 122.820 0.117 0.000 2.589 117 A HA 0.471 4.791 4.320 -0.000 0.000 0.283 117 A C 0.914 178.549 177.584 0.084 0.000 1.187 117 A CA -0.249 51.850 52.037 0.103 0.000 0.957 117 A CB -0.389 18.696 19.000 0.143 0.000 1.175 117 A HN 0.532 nan 8.150 nan 0.000 0.532 118 K N -1.297 119.151 120.400 0.080 0.000 3.088 118 K HA -0.228 4.092 4.320 -0.000 0.000 0.273 118 K C 0.892 177.517 176.600 0.042 0.000 1.111 118 K CA 0.801 57.126 56.287 0.064 0.000 0.803 118 K CB -1.897 30.651 32.500 0.079 0.000 1.226 118 K HN 1.738 nan 8.250 nan 0.000 0.485 119 G N -0.365 108.467 108.800 0.052 0.000 2.143 119 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.249 119 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.249 119 G C 0.731 175.656 174.900 0.041 0.000 0.981 119 G CA 0.599 45.722 45.100 0.038 0.000 0.665 119 G HN 0.245 nan 8.290 nan 0.000 0.528 120 K N 0.007 120.442 120.400 0.057 0.000 2.262 120 K HA 0.117 4.437 4.320 -0.000 0.000 0.200 120 K C 2.510 179.158 176.600 0.081 0.000 1.049 120 K CA 1.196 57.512 56.287 0.049 0.000 0.979 120 K CB -0.194 32.335 32.500 0.048 0.000 0.773 120 K HN 0.417 nan 8.250 nan 0.000 0.474 121 G N 0.569 109.453 108.800 0.140 0.000 2.490 121 G HA2 0.249 4.209 3.960 -0.000 0.000 0.211 121 G HA3 0.249 4.209 3.960 -0.000 0.000 0.211 121 G C 0.663 175.742 174.900 0.298 0.000 1.159 121 G CA 0.630 45.874 45.100 0.240 0.000 0.819 121 G HN 0.492 nan 8.290 nan 0.000 0.539 122 G N -0.548 108.376 108.800 0.207 0.000 2.681 122 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.220 122 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.220 122 G C 1.086 176.103 174.900 0.196 0.000 1.353 122 G CA 0.584 45.797 45.100 0.188 0.000 0.872 122 G HN 1.080 nan 8.290 nan 0.000 0.557 123 S N -0.736 115.081 115.700 0.194 0.000 2.370 123 S HA -0.108 4.362 4.470 -0.000 0.000 0.226 123 S C 2.531 177.276 174.600 0.242 0.000 1.033 123 S CA 2.521 60.868 58.200 0.244 0.000 1.011 123 S CB -0.346 63.037 63.200 0.304 0.000 0.852 123 S HN 0.571 nan 8.310 nan 0.000 0.457 124 M N 0.502 120.173 119.600 0.118 0.000 2.492 124 M HA 0.080 4.560 4.480 -0.000 0.000 0.262 124 M C -0.177 175.859 176.300 -0.438 0.000 1.090 124 M CA 0.674 55.874 55.300 -0.167 0.000 1.110 124 M CB 0.018 32.389 32.600 -0.382 0.000 1.407 124 M HN 0.302 nan 8.290 nan 0.000 0.470 125 H N 0.194 119.356 119.070 0.154 0.000 2.675 125 H HA 0.490 5.046 4.556 -0.000 0.000 0.258 125 H C -0.931 174.466 175.328 0.114 0.000 1.271 125 H CA -0.101 56.006 56.048 0.099 0.000 1.462 125 H CB 0.350 30.257 29.762 0.242 0.000 1.467 125 H HN 0.210 nan 8.280 nan 0.000 0.501 126 M N 2.085 121.682 119.600 -0.005 0.000 2.535 126 M HA 0.410 4.890 4.480 -0.000 0.000 0.314 126 M C -1.353 174.872 176.300 -0.125 0.000 1.153 126 M CA -0.761 54.619 55.300 0.133 0.000 0.924 126 M CB 2.362 35.102 32.600 0.233 0.000 1.710 126 M HN 0.299 nan 8.290 nan 0.000 0.451 127 Y N 0.536 120.934 120.300 0.164 0.000 2.477 127 Y HA 0.825 5.375 4.550 -0.000 0.000 0.347 127 Y C -0.234 175.764 175.900 0.163 0.000 0.981 127 Y CA -0.830 57.330 58.100 0.099 0.000 1.033 127 Y CB 2.112 40.575 38.460 0.004 0.000 1.245 127 Y HN 0.742 nan 8.280 nan 0.000 0.455 128 A N 1.522 124.538 122.820 0.327 0.000 2.569 128 A HA 0.697 5.017 4.320 -0.000 0.000 0.290 128 A C -1.175 176.460 177.584 0.085 0.000 1.136 128 A CA -1.296 50.863 52.037 0.203 0.000 0.710 128 A CB 1.156 20.272 19.000 0.193 0.000 1.303 128 A HN 0.555 nan 8.150 nan 0.000 0.413 129 K N 1.418 121.836 120.400 0.031 0.000 2.325 129 K HA -0.064 4.256 4.320 -0.000 0.000 0.258 129 K C 0.160 176.725 176.600 -0.058 0.000 1.250 129 K CA 1.522 57.796 56.287 -0.021 0.000 1.260 129 K CB -1.051 31.435 32.500 -0.024 0.000 0.785 129 K HN 0.674 nan 8.250 nan 0.000 0.501 130 N N 1.266 119.883 118.700 -0.139 0.000 2.753 130 N HA -0.268 4.472 4.740 -0.000 0.000 0.251 130 N C -1.150 174.302 175.510 -0.097 0.000 1.097 130 N CA 1.109 54.051 53.050 -0.181 0.000 0.786 130 N CB -1.408 36.931 38.487 -0.247 0.000 1.137 130 N HN 0.421 nan 8.380 nan 0.000 0.566 131 F N 0.503 120.224 119.950 -0.382 0.000 2.427 131 F HA 0.419 4.946 4.527 -0.000 0.000 0.348 131 F C -0.149 175.380 175.800 -0.452 0.000 1.125 131 F CA -1.220 56.619 58.000 -0.269 0.000 0.989 131 F CB 0.524 39.450 39.000 -0.124 0.000 1.165 131 F HN 0.018 nan 8.300 nan 0.000 0.442 132 Y N 4.921 124.969 120.300 -0.421 0.000 2.645 132 Y HA 0.417 4.967 4.550 -0.000 0.000 0.307 132 Y C 1.358 176.763 175.900 -0.825 0.000 1.151 132 Y CA 0.035 57.924 58.100 -0.352 0.000 1.291 132 Y CB -0.262 38.130 38.460 -0.113 0.000 1.135 132 Y HN 0.889 nan 8.280 nan 0.000 0.523 133 G N 0.402 108.147 108.800 -1.758 0.000 2.569 133 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.259 133 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.259 133 G C 0.208 174.592 174.900 -0.861 0.000 1.263 133 G CA -0.438 43.661 45.100 -1.669 0.000 0.928 133 G HN 0.752 nan 8.290 nan 0.000 0.572 134 G N -0.193 108.309 108.800 -0.497 0.000 2.495 134 G HA2 0.651 4.611 3.960 -0.000 0.000 0.318 134 G HA3 0.651 4.611 3.960 -0.000 0.000 0.318 134 G C -0.755 174.033 174.900 -0.186 0.000 1.257 134 G CA -0.333 44.620 45.100 -0.245 0.000 0.962 134 G HN 0.829 nan 8.290 nan 0.000 0.483 135 N N 0.755 119.397 118.700 -0.096 0.000 2.295 135 N HA 0.278 5.018 4.740 -0.000 0.000 0.293 135 N C 0.912 176.461 175.510 0.064 0.000 1.040 135 N CA -0.500 52.571 53.050 0.034 0.000 0.840 135 N CB 2.554 41.059 38.487 0.031 0.000 1.468 135 N HN 0.569 nan 8.380 nan 0.000 0.478 136 G N 1.328 110.208 108.800 0.134 0.000 2.471 136 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.219 136 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.219 136 G C 0.680 175.627 174.900 0.078 0.000 1.125 136 G CA 0.556 45.710 45.100 0.091 0.000 0.775 136 G HN 0.478 nan 8.290 nan 0.000 0.548 137 I N 1.920 122.544 120.570 0.089 0.000 2.352 137 I HA 0.162 4.332 4.170 -0.000 0.000 0.290 137 I C 0.299 176.444 176.117 0.046 0.000 1.036 137 I CA -1.016 60.317 61.300 0.055 0.000 1.336 137 I CB 1.221 39.251 38.000 0.051 0.000 1.407 137 I HN -0.271 nan 8.210 nan 0.000 0.497 138 V N 7.285 127.224 119.914 0.042 0.000 2.475 138 V HA 0.229 4.349 4.120 -0.000 0.000 0.292 138 V C 1.355 177.437 176.094 -0.019 0.000 1.003 138 V CA 1.408 63.729 62.300 0.035 0.000 1.120 138 V CB 0.061 31.908 31.823 0.040 0.000 0.937 138 V HN 1.150 nan 8.190 nan 0.000 0.476 139 G N 4.531 113.300 108.800 -0.051 0.000 2.268 139 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.240 139 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.240 139 G C 1.090 175.935 174.900 -0.091 0.000 1.010 139 G CA 0.446 45.479 45.100 -0.112 0.000 0.618 139 G HN 1.317 nan 8.290 nan 0.000 0.516 140 A N 0.706 123.499 122.820 -0.046 0.000 1.986 140 A HA -0.088 4.232 4.320 -0.000 0.000 0.220 140 A C 2.293 179.857 177.584 -0.033 0.000 1.171 140 A CA 2.663 54.683 52.037 -0.028 0.000 0.640 140 A CB -0.371 18.632 19.000 0.005 0.000 0.811 140 A HN 1.085 nan 8.150 nan 0.000 0.451 141 Q N 0.054 119.830 119.800 -0.040 0.000 2.245 141 Q HA -0.047 4.293 4.340 -0.000 0.000 0.201 141 Q C 1.832 177.818 176.000 -0.024 0.000 0.955 141 Q CA 1.782 57.563 55.803 -0.037 0.000 0.870 141 Q CB -1.212 27.491 28.738 -0.058 0.000 0.945 141 Q HN 0.390 nan 8.270 nan 0.000 0.461 142 V N 2.318 122.214 119.914 -0.030 0.000 2.255 142 V HA -0.179 3.941 4.120 -0.000 0.000 0.247 142 V C -0.445 175.671 176.094 0.037 0.000 1.051 142 V CA 2.163 64.474 62.300 0.017 0.000 1.018 142 V CB -1.930 29.818 31.823 -0.125 0.000 0.641 142 V HN 0.293 nan 8.190 nan 0.000 0.445 143 P HA -0.071 nan 4.420 nan 0.000 0.221 143 P C 1.974 179.273 177.300 -0.002 0.000 1.150 143 P CA 1.154 64.252 63.100 -0.002 0.000 0.800 143 P CB -0.029 31.655 31.700 -0.027 0.000 0.787 144 L N -1.042 120.167 121.223 -0.025 0.000 2.046 144 L HA -0.101 4.239 4.340 -0.000 0.000 0.208 144 L C 2.518 179.331 176.870 -0.096 0.000 1.077 144 L CA 2.157 56.964 54.840 -0.056 0.000 0.747 144 L CB -1.550 40.477 42.059 -0.054 0.000 0.896 144 L HN 0.107 nan 8.230 nan 0.000 0.432 145 G N -0.683 108.074 108.800 -0.071 0.000 2.408 145 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.217 145 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.217 145 G C 1.721 176.558 174.900 -0.106 0.000 1.150 145 G CA 0.697 45.733 45.100 -0.107 0.000 0.776 145 G HN 0.471 nan 8.290 nan 0.000 0.542 146 A N 0.665 123.474 122.820 -0.019 0.000 2.070 146 A HA 0.194 4.514 4.320 -0.000 0.000 0.220 146 A C 2.563 180.156 177.584 0.014 0.000 1.159 146 A CA 1.963 54.012 52.037 0.020 0.000 0.656 146 A CB -0.645 18.452 19.000 0.162 0.000 0.800 146 A HN 0.471 nan 8.150 nan 0.000 0.453 147 G N -0.230 108.556 108.800 -0.023 0.000 2.426 147 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.214 147 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.214 147 G C 1.451 176.279 174.900 -0.120 0.000 1.156 147 G CA 0.846 45.926 45.100 -0.033 0.000 0.802 147 G HN 0.440 nan 8.290 nan 0.000 0.534 148 I N 1.566 122.007 120.570 -0.215 0.000 2.286 148 I HA -0.156 4.014 4.170 -0.000 0.000 0.248 148 I C 3.220 179.184 176.117 -0.254 0.000 1.115 148 I CA 0.955 62.055 61.300 -0.334 0.000 1.392 148 I CB -0.049 37.651 38.000 -0.501 0.000 1.065 148 I HN 0.227 nan 8.210 nan 0.000 0.418 149 A N 0.670 123.393 122.820 -0.161 0.000 1.877 149 A HA -0.234 4.086 4.320 -0.000 0.000 0.216 149 A C 2.272 179.842 177.584 -0.023 0.000 1.186 149 A CA 1.771 53.752 52.037 -0.092 0.000 0.620 149 A CB -0.949 18.002 19.000 -0.081 0.000 0.822 149 A HN 0.405 nan 8.150 nan 0.000 0.443 150 L N -0.088 121.149 121.223 0.024 0.000 2.043 150 L HA -0.157 4.183 4.340 -0.000 0.000 0.212 150 L C 2.610 179.495 176.870 0.024 0.000 1.075 150 L CA 2.414 57.299 54.840 0.075 0.000 0.752 150 L CB -0.744 41.377 42.059 0.104 0.000 0.891 150 L HN 0.364 nan 8.230 nan 0.000 0.432 151 A N -0.994 121.785 122.820 -0.070 0.000 1.865 151 A HA -0.277 4.043 4.320 -0.000 0.000 0.217 151 A C 2.415 179.999 177.584 0.001 0.000 1.191 151 A CA 1.988 53.967 52.037 -0.096 0.000 0.623 151 A CB -1.592 17.304 19.000 -0.174 0.000 0.826 151 A HN 0.671 nan 8.150 nan 0.000 0.444 152 C N -0.880 118.387 119.300 -0.055 0.000 2.359 152 C HA -0.189 4.271 4.460 -0.000 0.000 0.277 152 C C 2.727 177.753 174.990 0.060 0.000 1.192 152 C CA 1.746 60.762 59.018 -0.003 0.000 1.759 152 C CB -1.120 26.603 27.740 -0.029 0.000 2.038 152 C HN 0.764 nan 8.230 nan 0.000 0.448 153 K N -0.848 119.593 120.400 0.067 0.000 2.127 153 K HA -0.248 4.072 4.320 -0.000 0.000 0.208 153 K C 1.923 178.577 176.600 0.089 0.000 1.047 153 K CA 1.911 58.243 56.287 0.075 0.000 0.927 153 K CB -0.493 32.060 32.500 0.089 0.000 0.716 153 K HN 0.678 nan 8.250 nan 0.000 0.450 154 Y N 0.890 121.176 120.300 -0.023 0.000 2.352 154 Y HA -0.101 4.449 4.550 0.000 0.000 0.292 154 Y C 1.158 177.045 175.900 -0.022 0.000 1.136 154 Y CA 1.437 59.518 58.100 -0.032 0.000 1.227 154 Y CB 0.217 38.651 38.460 -0.044 0.000 0.991 154 Y HN 0.213 nan 8.280 nan 0.000 0.545 155 N N -0.126 118.671 118.700 0.160 0.000 2.280 155 N HA 0.085 4.825 4.740 -0.000 0.000 0.192 155 N C 0.763 176.295 175.510 0.036 0.000 1.109 155 N CA 0.852 53.961 53.050 0.098 0.000 0.855 155 N CB 0.112 38.670 38.487 0.118 0.000 0.974 155 N HN 0.318 nan 8.380 nan 0.000 0.482 156 G N 2.313 111.125 108.800 0.020 0.000 2.306 156 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.274 156 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.274 156 G C 0.566 175.480 174.900 0.025 0.000 0.890 156 G CA 0.439 45.546 45.100 0.011 0.000 1.298 156 G HN 0.180 nan 8.290 nan 0.000 0.445 157 K N 0.433 120.859 120.400 0.043 0.000 2.506 157 K HA 0.166 4.486 4.320 -0.000 0.000 0.204 157 K C 0.731 177.359 176.600 0.047 0.000 1.045 157 K CA -0.012 56.302 56.287 0.046 0.000 1.074 157 K CB 0.686 33.224 32.500 0.063 0.000 0.842 157 K HN 0.374 nan 8.250 nan 0.000 0.514 158 D N 1.757 122.181 120.400 0.040 0.000 3.012 158 D HA -0.164 4.476 4.640 -0.000 0.000 0.222 158 D C -0.581 175.750 176.300 0.052 0.000 1.167 158 D CA 1.093 55.114 54.000 0.035 0.000 0.854 158 D CB -0.832 39.982 40.800 0.023 0.000 1.107 158 D HN 0.402 nan 8.370 nan 0.000 0.421 159 E N -0.353 119.893 120.200 0.078 0.000 2.331 159 E HA 0.405 4.755 4.350 -0.000 0.000 0.272 159 E C 0.710 177.376 176.600 0.109 0.000 1.036 159 E CA -0.619 55.852 56.400 0.118 0.000 0.864 159 E CB 1.556 31.376 29.700 0.200 0.000 1.035 159 E HN 0.183 nan 8.360 nan 0.000 0.408 160 V N -0.582 119.400 119.914 0.114 0.000 3.177 160 V HA 0.604 4.724 4.120 -0.000 0.000 0.319 160 V C -0.587 175.573 176.094 0.110 0.000 1.125 160 V CA -0.954 61.394 62.300 0.081 0.000 1.029 160 V CB 1.820 33.673 31.823 0.050 0.000 1.119 160 V HN 0.823 nan 8.190 nan 0.000 0.452 161 C N 2.661 121.982 119.300 0.034 0.000 2.364 161 C HA 0.738 5.198 4.460 -0.000 0.000 0.324 161 C C -0.680 174.289 174.990 -0.036 0.000 1.234 161 C CA -0.456 58.578 59.018 0.026 0.000 1.417 161 C CB -0.195 27.511 27.740 -0.056 0.000 2.101 161 C HN 0.858 nan 8.230 nan 0.000 0.466 162 L N 5.790 127.020 121.223 0.012 0.000 2.278 162 L HA 0.436 4.776 4.340 -0.000 0.000 0.287 162 L C 0.648 177.491 176.870 -0.045 0.000 1.072 162 L CA 0.902 55.730 54.840 -0.021 0.000 0.819 162 L CB 1.268 43.339 42.059 0.020 0.000 1.176 162 L HN 0.707 nan 8.230 nan 0.000 0.435 163 T N 4.886 119.393 114.554 -0.079 0.000 2.809 163 T HA 0.662 5.012 4.350 -0.000 0.000 0.296 163 T C -0.217 174.503 174.700 0.033 0.000 1.015 163 T CA -0.466 61.614 62.100 -0.033 0.000 0.954 163 T CB 0.819 69.670 68.868 -0.029 0.000 0.950 163 T HN 0.083 nan 8.240 nan 0.000 0.450 164 L N 3.837 125.037 121.223 -0.038 0.000 2.334 164 L HA 0.776 5.116 4.340 -0.000 0.000 0.272 164 L C -0.689 176.174 176.870 -0.012 0.000 1.020 164 L CA -0.888 53.886 54.840 -0.109 0.000 0.812 164 L CB 0.971 42.888 42.059 -0.237 0.000 1.264 164 L HN 0.734 nan 8.230 nan 0.000 0.439 165 Y N -1.165 119.058 120.300 -0.129 0.000 2.558 165 Y HA 0.767 5.317 4.550 -0.000 0.000 0.333 165 Y C -0.132 175.655 175.900 -0.189 0.000 1.125 165 Y CA -1.468 56.529 58.100 -0.171 0.000 1.039 165 Y CB 0.653 39.030 38.460 -0.138 0.000 1.331 165 Y HN 0.624 nan 8.280 nan 0.000 0.456 166 G N 0.956 109.692 108.800 -0.106 0.000 2.537 166 G HA2 0.249 4.209 3.960 -0.000 0.000 0.273 166 G HA3 0.249 4.209 3.960 -0.000 0.000 0.273 166 G C 0.401 175.226 174.900 -0.126 0.000 1.189 166 G CA -0.119 44.873 45.100 -0.179 0.000 0.881 166 G HN 0.935 nan 8.290 nan 0.000 0.535 167 D N 0.192 120.420 120.400 -0.287 0.000 2.228 167 D HA -0.152 4.488 4.640 -0.000 0.000 0.203 167 D C 2.106 178.321 176.300 -0.142 0.000 0.988 167 D CA 1.364 55.107 54.000 -0.428 0.000 0.864 167 D CB -0.742 39.739 40.800 -0.533 0.000 0.928 167 D HN 0.478 nan 8.370 nan 0.000 0.469 168 G N 1.099 109.858 108.800 -0.068 0.000 2.440 168 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.218 168 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.218 168 G C 1.687 176.596 174.900 0.015 0.000 1.154 168 G CA 1.378 46.475 45.100 -0.004 0.000 0.767 168 G HN 0.551 nan 8.290 nan 0.000 0.552 169 A N 0.389 123.215 122.820 0.011 0.000 2.259 169 A HA 0.632 4.952 4.320 -0.000 0.000 0.208 169 A C 2.226 179.784 177.584 -0.043 0.000 1.201 169 A CA 1.139 53.172 52.037 -0.007 0.000 0.824 169 A CB -0.209 18.781 19.000 -0.016 0.000 0.838 169 A HN 0.657 nan 8.150 nan 0.000 0.485 170 A N -0.110 122.730 122.820 0.035 0.000 2.235 170 A HA 0.057 4.377 4.320 -0.000 0.000 0.208 170 A C 1.079 178.745 177.584 0.137 0.000 1.172 170 A CA 0.595 52.676 52.037 0.073 0.000 0.786 170 A CB -0.230 18.890 19.000 0.200 0.000 0.804 170 A HN 0.446 nan 8.150 nan 0.000 0.479 171 N N -0.192 118.580 118.700 0.120 0.000 2.200 171 N HA 0.051 4.791 4.740 -0.000 0.000 0.224 171 N C -0.298 175.292 175.510 0.133 0.000 1.179 171 N CA -0.033 53.133 53.050 0.192 0.000 0.877 171 N CB 0.304 38.863 38.487 0.121 0.000 1.072 171 N HN 0.344 nan 8.380 nan 0.000 0.519 172 Q N 0.230 120.048 119.800 0.029 0.000 2.364 172 Q HA 0.154 4.494 4.340 -0.000 0.000 0.267 172 Q C 1.361 177.386 176.000 0.041 0.000 0.999 172 Q CA 0.130 55.922 55.803 -0.018 0.000 0.886 172 Q CB 1.010 29.678 28.738 -0.117 0.000 1.243 172 Q HN 0.283 nan 8.270 nan 0.000 0.415 173 G N 2.555 111.369 108.800 0.024 0.000 2.418 173 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.217 173 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.217 173 G C 1.102 176.015 174.900 0.021 0.000 1.158 173 G CA 0.840 45.968 45.100 0.046 0.000 0.771 173 G HN 0.742 nan 8.290 nan 0.000 0.545 174 Q N -0.011 119.750 119.800 -0.065 0.000 2.291 174 Q HA 0.008 4.348 4.340 -0.000 0.000 0.206 174 Q C 2.370 178.207 176.000 -0.271 0.000 0.976 174 Q CA 0.915 56.644 55.803 -0.123 0.000 0.875 174 Q CB -0.429 28.242 28.738 -0.111 0.000 0.927 174 Q HN 0.524 nan 8.270 nan 0.000 0.450 175 I N 0.246 120.568 120.570 -0.414 0.000 2.202 175 I HA -0.222 3.948 4.170 -0.000 0.000 0.242 175 I C 1.755 177.123 176.117 -1.247 0.000 1.091 175 I CA 1.227 61.983 61.300 -0.908 0.000 1.368 175 I CB -0.274 37.037 38.000 -1.149 0.000 1.058 175 I HN 0.091 nan 8.210 nan 0.000 0.410 176 F N 1.110 120.649 119.950 -0.685 0.000 2.171 176 F HA -0.161 4.366 4.527 -0.000 0.000 0.300 176 F C 2.491 178.121 175.800 -0.282 0.000 1.090 176 F CA 1.148 58.865 58.000 -0.471 0.000 1.293 176 F CB -0.680 38.196 39.000 -0.206 0.000 1.013 176 F HN 0.053 nan 8.300 nan 0.000 0.486 177 E N 0.205 120.353 120.200 -0.088 0.000 2.077 177 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 177 E C 2.384 178.905 176.600 -0.131 0.000 0.989 177 E CA 1.068 57.423 56.400 -0.075 0.000 0.800 177 E CB -0.295 29.369 29.700 -0.061 0.000 0.746 177 E HN 0.390 nan 8.360 nan 0.000 0.452 178 A N 0.235 122.915 122.820 -0.233 0.000 2.016 178 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 178 A C 1.625 179.117 177.584 -0.153 0.000 1.162 178 A CA 0.747 52.685 52.037 -0.165 0.000 0.662 178 A CB -0.415 18.546 19.000 -0.065 0.000 0.812 178 A HN 0.210 nan 8.150 nan 0.000 0.450 179 Y N 0.285 120.363 120.300 -0.369 0.000 2.181 179 Y HA -0.191 4.359 4.550 0.000 0.000 0.288 179 Y C 2.324 178.245 175.900 0.035 0.000 1.146 179 Y CA 0.915 58.781 58.100 -0.390 0.000 1.164 179 Y CB -1.171 36.970 38.460 -0.531 0.000 0.982 179 Y HN 0.529 nan 8.280 nan 0.000 0.515 180 N N -0.124 118.748 118.700 0.287 0.000 2.069 180 N HA -0.191 4.549 4.740 -0.000 0.000 0.191 180 N C 1.703 177.180 175.510 -0.054 0.000 1.031 180 N CA 1.744 54.945 53.050 0.251 0.000 0.852 180 N CB -0.251 38.310 38.487 0.123 0.000 1.018 180 N HN 0.249 nan 8.380 nan 0.000 0.423 181 M N -0.572 118.888 119.600 -0.234 0.000 2.254 181 M HA 0.045 4.525 4.480 -0.000 0.000 0.265 181 M C 2.172 178.159 176.300 -0.522 0.000 1.066 181 M CA 1.088 55.963 55.300 -0.708 0.000 1.123 181 M CB -0.133 31.895 32.600 -0.954 0.000 1.388 181 M HN 0.297 nan 8.290 nan 0.000 0.425 182 A N 0.702 123.478 122.820 -0.074 0.000 1.883 182 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 182 A C 2.362 180.035 177.584 0.149 0.000 1.186 182 A CA 2.124 54.252 52.037 0.152 0.000 0.624 182 A CB -1.020 18.258 19.000 0.463 0.000 0.822 182 A HN 0.480 nan 8.150 nan 0.000 0.444 183 A N -0.730 122.199 122.820 0.183 0.000 1.858 183 A HA -0.028 4.292 4.320 -0.000 0.000 0.216 183 A C 2.143 179.767 177.584 0.066 0.000 1.190 183 A CA 1.735 53.889 52.037 0.195 0.000 0.617 183 A CB -0.751 18.460 19.000 0.352 0.000 0.827 183 A HN 0.575 nan 8.150 nan 0.000 0.443 184 L N -1.167 120.012 121.223 -0.074 0.000 1.990 184 L HA -0.175 4.165 4.340 -0.000 0.000 0.213 184 L C 1.842 178.763 176.870 0.084 0.000 1.072 184 L CA 1.823 56.594 54.840 -0.115 0.000 0.755 184 L CB -0.532 41.302 42.059 -0.374 0.000 0.889 184 L HN 0.661 nan 8.230 nan 0.000 0.432 185 W N 0.578 121.925 121.300 0.079 0.000 3.388 185 W HA 0.200 4.860 4.660 -0.000 0.000 0.324 185 W C 0.470 177.030 176.519 0.069 0.000 1.250 185 W CA -0.461 56.923 57.345 0.066 0.000 1.809 185 W CB -1.217 28.282 29.460 0.066 0.000 1.083 185 W HN 0.200 nan 8.180 nan 0.000 0.685 186 K N 0.503 121.044 120.400 0.236 0.000 3.278 186 K HA -0.226 4.094 4.320 -0.000 0.000 0.270 186 K C -0.081 176.624 176.600 0.175 0.000 0.955 186 K CA 0.414 56.807 56.287 0.177 0.000 0.723 186 K CB -2.266 30.312 32.500 0.130 0.000 1.382 186 K HN 0.221 nan 8.250 nan 0.000 0.461 187 L N 1.635 122.975 121.223 0.196 0.000 2.380 187 L HA 0.171 4.511 4.340 -0.000 0.000 0.273 187 L C -1.280 175.647 176.870 0.095 0.000 1.138 187 L CA -1.988 52.946 54.840 0.158 0.000 0.832 187 L CB 0.257 42.423 42.059 0.177 0.000 1.124 187 L HN -0.017 nan 8.230 nan 0.000 0.454 188 P HA 0.044 nan 4.420 nan 0.000 0.230 188 P C -0.595 176.689 177.300 -0.027 0.000 1.791 188 P CA -0.164 62.957 63.100 0.035 0.000 1.020 188 P CB -0.084 31.636 31.700 0.035 0.000 1.977 189 C N 4.164 123.408 119.300 -0.093 0.000 2.340 189 C HA 0.523 4.983 4.460 -0.000 0.000 0.323 189 C C 0.026 174.797 174.990 -0.364 0.000 1.260 189 C CA -1.029 57.805 59.018 -0.306 0.000 1.464 189 C CB -0.450 26.979 27.740 -0.517 0.000 2.156 189 C HN 0.323 nan 8.230 nan 0.000 0.476 190 I N 6.656 127.061 120.570 -0.274 0.000 2.291 190 I HA 0.274 4.444 4.170 -0.000 0.000 0.290 190 I C -0.619 175.399 176.117 -0.165 0.000 1.050 190 I CA -0.011 61.200 61.300 -0.149 0.000 1.245 190 I CB 0.284 38.254 38.000 -0.050 0.000 1.405 190 I HN 0.519 nan 8.210 nan 0.000 0.478 191 F N 7.035 127.022 119.950 0.062 0.000 2.413 191 F HA 0.371 4.898 4.527 -0.000 0.000 0.359 191 F C 0.495 176.304 175.800 0.016 0.000 1.122 191 F CA -0.208 57.867 58.000 0.126 0.000 1.160 191 F CB 0.331 39.494 39.000 0.272 0.000 1.146 191 F HN 0.272 nan 8.300 nan 0.000 0.514 192 I N 3.976 124.574 120.570 0.048 0.000 2.330 192 I HA 0.186 4.356 4.170 -0.000 0.000 0.289 192 I C -0.482 175.349 176.117 -0.476 0.000 1.001 192 I CA -0.578 60.643 61.300 -0.132 0.000 1.193 192 I CB 1.217 39.157 38.000 -0.101 0.000 1.345 192 I HN 0.560 nan 8.210 nan 0.000 0.461 193 C N 7.210 126.189 119.300 -0.535 0.000 2.265 193 C HA 0.281 4.741 4.460 -0.000 0.000 0.332 193 C C 0.467 175.198 174.990 -0.431 0.000 1.248 193 C CA -0.461 58.067 59.018 -0.817 0.000 1.727 193 C CB -0.374 27.007 27.740 -0.598 0.000 2.348 193 C HN 0.703 nan 8.230 nan 0.000 0.519 194 E N 4.250 124.215 120.200 -0.392 0.000 2.052 194 E HA 0.067 4.417 4.350 -0.000 0.000 0.283 194 E C -0.374 176.080 176.600 -0.243 0.000 1.071 194 E CA 0.084 56.344 56.400 -0.235 0.000 0.851 194 E CB 0.454 30.048 29.700 -0.178 0.000 1.066 194 E HN 0.615 nan 8.360 nan 0.000 0.396 195 N N 3.699 122.281 118.700 -0.198 0.000 2.678 195 N HA 0.004 4.744 4.740 -0.000 0.000 0.231 195 N C -0.312 175.120 175.510 -0.130 0.000 1.038 195 N CA -0.507 52.429 53.050 -0.191 0.000 0.932 195 N CB 0.177 38.593 38.487 -0.117 0.000 1.176 195 N HN 0.293 nan 8.380 nan 0.000 0.511 196 N N 3.345 121.950 118.700 -0.158 0.000 2.327 196 N HA 0.131 4.871 4.740 -0.000 0.000 0.231 196 N C -0.360 174.988 175.510 -0.269 0.000 1.130 196 N CA -0.233 52.707 53.050 -0.184 0.000 0.845 196 N CB -0.089 38.294 38.487 -0.173 0.000 1.073 196 N HN 0.377 nan 8.380 nan 0.000 0.496 205 E N 2.845 123.075 120.200 0.049 0.000 2.284 205 E HA -0.255 4.095 4.350 -0.000 0.000 0.200 205 E C 1.964 178.577 176.600 0.022 0.000 1.008 205 E CA 1.931 58.345 56.400 0.023 0.000 0.829 205 E CB -0.547 29.161 29.700 0.014 0.000 0.744 205 E HN 0.784 nan 8.360 nan 0.000 0.491 206 R N 0.533 121.051 120.500 0.029 0.000 2.148 206 R HA 0.077 4.417 4.340 -0.000 0.000 0.223 206 R C 2.007 178.325 176.300 0.029 0.000 1.088 206 R CA 1.309 57.424 56.100 0.025 0.000 0.985 206 R CB -0.120 30.196 30.300 0.027 0.000 0.880 206 R HN 0.293 nan 8.270 nan 0.000 0.451 207 A N 1.044 123.890 122.820 0.043 0.000 1.995 207 A HA 0.449 4.769 4.320 -0.000 0.000 0.200 207 A C 0.800 178.418 177.584 0.057 0.000 1.566 207 A CA 0.276 52.343 52.037 0.050 0.000 0.895 207 A CB 0.092 19.131 19.000 0.066 0.000 1.046 207 A HN 0.234 nan 8.150 nan 0.000 0.523 208 A N -0.048 122.819 122.820 0.079 0.000 2.328 208 A HA 0.617 4.937 4.320 -0.000 0.000 0.284 208 A C 1.165 178.751 177.584 0.003 0.000 1.160 208 A CA 0.257 52.331 52.037 0.062 0.000 0.818 208 A CB 0.571 19.630 19.000 0.099 0.000 1.087 208 A HN 1.200 nan 8.150 nan 0.000 0.504 209 A N 1.842 124.654 122.820 -0.013 0.000 2.015 209 A HA 0.257 4.577 4.320 -0.000 0.000 0.219 209 A C 1.298 178.846 177.584 -0.060 0.000 1.163 209 A CA 1.637 53.654 52.037 -0.033 0.000 0.646 209 A CB -0.201 18.777 19.000 -0.037 0.000 0.806 209 A HN 1.510 nan 8.150 nan 0.000 0.448 210 S N -0.993 114.652 115.700 -0.092 0.000 2.614 210 S HA 0.399 4.869 4.470 -0.000 0.000 0.288 210 S C 0.280 174.697 174.600 -0.306 0.000 1.137 210 S CA 0.198 58.306 58.200 -0.155 0.000 0.992 210 S CB 1.321 64.434 63.200 -0.146 0.000 1.026 210 S HN 0.439 nan 8.310 nan 0.000 0.486 211 T N 0.269 114.626 114.554 -0.328 0.000 3.206 211 T HA 0.271 4.621 4.350 -0.000 0.000 0.253 211 T C -0.343 174.030 174.700 -0.545 0.000 1.042 211 T CA -0.305 61.458 62.100 -0.561 0.000 0.931 211 T CB -0.363 68.379 68.868 -0.210 0.000 1.029 211 T HN 0.474 nan 8.240 nan 0.000 0.564 212 D N 1.808 121.977 120.400 -0.385 0.000 2.608 212 D HA 0.220 4.860 4.640 -0.000 0.000 0.224 212 D C 0.255 176.438 176.300 -0.195 0.000 1.123 212 D CA -0.370 53.519 54.000 -0.186 0.000 1.030 212 D CB -0.073 40.611 40.800 -0.194 0.000 1.093 212 D HN 0.351 nan 8.370 nan 0.000 0.497 213 Y N 0.254 120.614 120.300 0.101 0.000 2.274 213 Y HA -0.258 4.292 4.550 -0.000 0.000 0.290 213 Y C 2.067 177.983 175.900 0.028 0.000 1.145 213 Y CA 0.850 58.989 58.100 0.065 0.000 1.203 213 Y CB -0.675 37.832 38.460 0.077 0.000 0.984 213 Y HN 0.436 nan 8.280 nan 0.000 0.533 214 Y N -0.581 119.730 120.300 0.019 0.000 2.639 214 Y HA 0.044 4.594 4.550 -0.000 0.000 0.297 214 Y C 1.309 177.087 175.900 -0.204 0.000 1.151 214 Y CA 0.068 58.133 58.100 -0.058 0.000 1.335 214 Y CB -0.873 37.569 38.460 -0.029 0.000 0.994 214 Y HN -0.028 nan 8.280 nan 0.000 0.548 215 K N -0.134 119.830 120.400 -0.727 0.000 2.360 215 K HA 0.133 4.453 4.320 -0.000 0.000 0.196 215 K C 1.688 177.930 176.600 -0.597 0.000 1.049 215 K CA -0.202 55.484 56.287 -1.000 0.000 1.049 215 K CB 0.247 32.091 32.500 -1.094 0.000 0.881 215 K HN 0.068 nan 8.250 nan 0.000 0.542 216 R N 0.540 120.851 120.500 -0.315 0.000 2.154 216 R HA -0.120 4.220 4.340 -0.000 0.000 0.248 216 R C 2.089 178.249 176.300 -0.233 0.000 1.155 216 R CA 1.443 57.483 56.100 -0.100 0.000 0.979 216 R CB -1.159 29.204 30.300 0.105 0.000 0.869 216 R HN 0.320 nan 8.270 nan 0.000 0.452 217 G N 0.854 109.307 108.800 -0.578 0.000 2.479 217 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.220 217 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.220 217 G C 0.661 175.123 174.900 -0.730 0.000 1.115 217 G CA 1.300 45.831 45.100 -0.947 0.000 0.757 217 G HN 0.416 nan 8.290 nan 0.000 0.560 218 D N -0.103 120.060 120.400 -0.396 0.000 4.356 218 D HA -0.308 4.332 4.640 -0.000 0.000 0.223 218 D C 1.288 177.610 176.300 0.037 0.000 1.133 218 D CA 2.471 56.375 54.000 -0.161 0.000 2.270 218 D CB -1.749 38.999 40.800 -0.086 0.000 1.185 218 D HN 0.783 nan 8.370 nan 0.000 0.408 219 F N 0.194 120.181 119.950 0.063 0.000 2.653 219 F HA 0.521 5.048 4.527 -0.000 0.000 0.304 219 F C 0.477 176.295 175.800 0.030 0.000 1.092 219 F CA -0.862 57.167 58.000 0.049 0.000 1.279 219 F CB -0.126 38.893 39.000 0.032 0.000 1.044 219 F HN 0.012 nan 8.300 nan 0.000 0.564 220 I N 3.972 124.415 120.570 -0.212 0.000 2.339 220 I HA 0.359 4.529 4.170 -0.000 0.000 0.290 220 I C -2.272 173.839 176.117 -0.009 0.000 0.994 220 I CA -2.404 58.837 61.300 -0.099 0.000 1.191 220 I CB 1.402 39.227 38.000 -0.292 0.000 1.343 220 I HN -0.228 nan 8.210 nan 0.000 0.458 221 P HA 0.118 nan 4.420 nan 0.000 0.266 221 P C -0.133 177.187 177.300 0.032 0.000 1.195 221 P CA 0.126 63.225 63.100 -0.002 0.000 0.768 221 P CB 0.715 32.367 31.700 -0.080 0.000 0.838 222 G N 1.618 110.507 108.800 0.150 0.000 2.690 222 G HA2 0.726 4.686 3.960 -0.000 0.000 0.291 222 G HA3 0.726 4.686 3.960 -0.000 0.000 0.291 222 G C -1.512 173.565 174.900 0.295 0.000 1.403 222 G CA -0.920 44.299 45.100 0.199 0.000 0.864 222 G HN 0.589 nan 8.290 nan 0.000 0.480 223 L N -1.489 119.863 121.223 0.216 0.000 2.464 223 L HA 0.789 5.129 4.340 -0.000 0.000 0.266 223 L C -0.622 176.148 176.870 -0.167 0.000 0.965 223 L CA -1.189 53.676 54.840 0.042 0.000 0.833 223 L CB 2.504 44.549 42.059 -0.022 0.000 1.296 223 L HN 0.555 nan 8.230 nan 0.000 0.405 224 R N 2.437 122.591 120.500 -0.577 0.000 2.196 224 R HA 0.672 5.012 4.340 -0.000 0.000 0.340 224 R C -1.140 174.982 176.300 -0.298 0.000 1.043 224 R CA -0.294 55.470 56.100 -0.561 0.000 0.883 224 R CB 1.283 31.037 30.300 -0.911 0.000 1.078 224 R HN 0.671 nan 8.270 nan 0.000 0.462 225 V N 3.033 122.838 119.914 -0.182 0.000 2.850 225 V HA 0.169 4.289 4.120 -0.000 0.000 0.315 225 V C -0.327 175.705 176.094 -0.103 0.000 1.064 225 V CA -0.731 61.493 62.300 -0.127 0.000 0.979 225 V CB 1.883 33.652 31.823 -0.090 0.000 1.039 225 V HN 0.743 nan 8.190 nan 0.000 0.452 226 D N 1.727 122.077 120.400 -0.084 0.000 2.316 226 D HA 0.317 4.957 4.640 -0.000 0.000 0.245 226 D C 0.929 177.191 176.300 -0.063 0.000 1.171 226 D CA 0.071 54.031 54.000 -0.066 0.000 0.856 226 D CB 1.505 42.272 40.800 -0.055 0.000 1.090 226 D HN 0.610 nan 8.370 nan 0.000 0.476 227 G N 3.319 112.083 108.800 -0.060 0.000 2.985 227 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.209 227 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.209 227 G C 1.054 175.910 174.900 -0.073 0.000 1.165 227 G CA 0.006 45.065 45.100 -0.069 0.000 0.776 227 G HN 0.452 nan 8.290 nan 0.000 0.541 228 M N 0.349 119.912 119.600 -0.061 0.000 2.510 228 M HA 0.183 4.663 4.480 -0.000 0.000 0.256 228 M C 0.005 176.263 176.300 -0.070 0.000 1.132 228 M CA 0.179 55.440 55.300 -0.064 0.000 1.105 228 M CB 0.008 32.582 32.600 -0.043 0.000 1.375 228 M HN 0.014 nan 8.290 nan 0.000 0.477 229 D N 1.538 121.897 120.400 -0.069 0.000 2.443 229 D HA 0.160 4.800 4.640 -0.000 0.000 0.221 229 D C 0.937 177.184 176.300 -0.088 0.000 1.097 229 D CA -0.193 53.763 54.000 -0.072 0.000 0.865 229 D CB 1.122 41.886 40.800 -0.059 0.000 1.034 229 D HN 0.150 nan 8.370 nan 0.000 0.511 230 I N 4.077 124.586 120.570 -0.103 0.000 2.502 230 I HA -0.232 3.938 4.170 -0.000 0.000 0.258 230 I C 1.210 177.248 176.117 -0.131 0.000 1.172 230 I CA 1.523 62.739 61.300 -0.139 0.000 1.430 230 I CB 0.167 38.081 38.000 -0.143 0.000 1.086 230 I HN 0.505 nan 8.210 nan 0.000 0.440 231 L N -1.051 120.121 121.223 -0.085 0.000 2.249 231 L HA -0.106 4.234 4.340 -0.000 0.000 0.207 231 L C 2.446 179.297 176.870 -0.031 0.000 1.090 231 L CA 0.679 55.491 54.840 -0.046 0.000 0.802 231 L CB -0.484 41.550 42.059 -0.042 0.000 0.947 231 L HN 0.384 nan 8.230 nan 0.000 0.453 232 C N -0.891 118.383 119.300 -0.044 0.000 2.508 232 C HA -0.092 4.368 4.460 -0.000 0.000 0.280 232 C C 2.755 177.720 174.990 -0.042 0.000 1.262 232 C CA 0.120 59.114 59.018 -0.039 0.000 1.706 232 C CB -0.395 27.315 27.740 -0.051 0.000 2.078 232 C HN 0.281 nan 8.230 nan 0.000 0.480 233 V N 1.434 121.311 119.914 -0.062 0.000 2.233 233 V HA -0.336 3.784 4.120 -0.000 0.000 0.252 233 V C 2.702 178.764 176.094 -0.053 0.000 1.063 233 V CA 2.540 64.801 62.300 -0.064 0.000 1.032 233 V CB -0.826 30.942 31.823 -0.092 0.000 0.645 233 V HN 0.522 nan 8.190 nan 0.000 0.446 234 R N -0.617 119.835 120.500 -0.079 0.000 2.091 234 R HA -0.192 4.148 4.340 -0.000 0.000 0.238 234 R C 2.376 178.678 176.300 0.004 0.000 1.136 234 R CA 1.785 57.846 56.100 -0.065 0.000 0.959 234 R CB -0.200 30.041 30.300 -0.099 0.000 0.856 234 R HN 0.546 nan 8.270 nan 0.000 0.437 235 E N 0.373 120.584 120.200 0.018 0.000 2.017 235 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 235 E C 1.901 178.552 176.600 0.085 0.000 0.997 235 E CA 1.437 57.868 56.400 0.052 0.000 0.804 235 E CB -0.462 29.259 29.700 0.034 0.000 0.757 235 E HN 0.437 nan 8.360 nan 0.000 0.448 236 A N 0.622 123.472 122.820 0.050 0.000 2.024 236 A HA -0.169 4.151 4.320 -0.000 0.000 0.220 236 A C 2.405 180.078 177.584 0.148 0.000 1.164 236 A CA 2.066 54.157 52.037 0.089 0.000 0.643 236 A CB -0.746 18.261 19.000 0.012 0.000 0.806 236 A HN 0.242 nan 8.150 nan 0.000 0.451 237 T N -0.567 114.037 114.554 0.084 0.000 2.770 237 T HA -0.079 4.271 4.350 -0.000 0.000 0.263 237 T C 2.065 176.820 174.700 0.092 0.000 1.039 237 T CA 1.153 63.298 62.100 0.075 0.000 1.142 237 T CB -0.202 68.685 68.868 0.032 0.000 0.868 237 T HN 0.502 nan 8.240 nan 0.000 0.435 238 R N 0.238 120.794 120.500 0.094 0.000 2.105 238 R HA -0.076 4.264 4.340 -0.000 0.000 0.239 238 R C 2.201 178.576 176.300 0.125 0.000 1.135 238 R CA 1.237 57.393 56.100 0.094 0.000 0.967 238 R CB -0.803 29.549 30.300 0.088 0.000 0.861 238 R HN 0.406 nan 8.270 nan 0.000 0.442 239 F N 1.575 121.550 119.950 0.040 0.000 2.043 239 F HA -0.314 4.213 4.527 -0.000 0.000 0.297 239 F C 2.467 178.319 175.800 0.087 0.000 1.121 239 F CA 2.002 60.037 58.000 0.058 0.000 1.199 239 F CB -0.276 38.748 39.000 0.040 0.000 0.968 239 F HN 0.026 nan 8.300 nan 0.000 0.478 240 A N 0.148 123.015 122.820 0.078 0.000 1.898 240 A HA -0.030 4.290 4.320 -0.000 0.000 0.216 240 A C 2.310 179.894 177.584 -0.001 0.000 1.181 240 A CA 1.548 53.578 52.037 -0.012 0.000 0.620 240 A CB -1.550 17.494 19.000 0.072 0.000 0.819 240 A HN 0.548 nan 8.150 nan 0.000 0.442 241 A N -0.089 122.742 122.820 0.019 0.000 1.933 241 A HA 0.150 4.470 4.320 -0.000 0.000 0.218 241 A C 2.461 180.044 177.584 -0.000 0.000 1.175 241 A CA 2.042 54.092 52.037 0.021 0.000 0.628 241 A CB -0.900 18.118 19.000 0.030 0.000 0.814 241 A HN 0.990 nan 8.150 nan 0.000 0.444 242 A N -1.330 121.468 122.820 -0.037 0.000 1.873 242 A HA -0.111 4.209 4.320 -0.000 0.000 0.215 242 A C 2.122 179.650 177.584 -0.094 0.000 1.186 242 A CA 1.616 53.613 52.037 -0.067 0.000 0.616 242 A CB -0.941 18.006 19.000 -0.088 0.000 0.823 242 A HN 0.724 nan 8.150 nan 0.000 0.442 243 Y N 0.110 120.230 120.300 -0.300 0.000 2.151 243 Y HA -0.338 4.212 4.550 0.000 0.000 0.284 243 Y C 2.555 178.376 175.900 -0.132 0.000 1.166 243 Y CA 1.758 59.690 58.100 -0.280 0.000 1.163 243 Y CB -0.708 37.525 38.460 -0.378 0.000 0.974 243 Y HN 0.385 nan 8.280 nan 0.000 0.511 244 C N 0.062 119.434 119.300 0.119 0.000 2.476 244 C HA -0.064 4.396 4.460 -0.000 0.000 0.278 244 C C 2.707 177.694 174.990 -0.006 0.000 1.274 244 C CA 0.964 60.038 59.018 0.093 0.000 1.713 244 C CB -1.026 26.771 27.740 0.096 0.000 2.039 244 C HN 0.517 nan 8.230 nan 0.000 0.484 245 R N 1.382 121.873 120.500 -0.015 0.000 2.127 245 R HA -0.115 4.225 4.340 -0.000 0.000 0.238 245 R C 1.884 178.152 176.300 -0.053 0.000 1.134 245 R CA 1.692 57.779 56.100 -0.021 0.000 0.975 245 R CB -0.438 29.855 30.300 -0.012 0.000 0.865 245 R HN 0.645 nan 8.270 nan 0.000 0.447 246 S N -0.209 115.429 115.700 -0.103 0.000 2.906 246 S HA 0.089 4.559 4.470 -0.000 0.000 0.234 246 S C 1.196 175.714 174.600 -0.137 0.000 0.973 246 S CA 0.327 58.454 58.200 -0.123 0.000 1.036 246 S CB 0.016 63.117 63.200 -0.165 0.000 0.798 246 S HN 0.523 nan 8.310 nan 0.000 0.498 247 G N 1.788 110.530 108.800 -0.096 0.000 2.175 247 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.265 247 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.265 247 G C 0.780 175.625 174.900 -0.091 0.000 0.979 247 G CA 0.697 45.757 45.100 -0.067 0.000 0.663 247 G HN 0.608 nan 8.290 nan 0.000 0.533 248 K N 0.672 120.943 120.400 -0.215 0.000 2.525 248 K HA 0.344 4.664 4.320 -0.000 0.000 0.192 248 K C 1.675 178.260 176.600 -0.026 0.000 1.029 248 K CA 0.577 56.695 56.287 -0.281 0.000 1.029 248 K CB -0.012 31.956 32.500 -0.887 0.000 0.814 248 K HN 1.472 nan 8.250 nan 0.000 0.503 249 G N 2.170 111.011 108.800 0.068 0.000 2.660 249 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.215 249 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.215 249 G C -2.882 172.199 174.900 0.302 0.000 1.345 249 G CA -0.910 44.301 45.100 0.185 0.000 0.877 249 G HN -0.028 nan 8.290 nan 0.000 0.549 250 P HA 0.579 nan 4.420 nan 0.000 0.272 250 P C -0.273 177.141 177.300 0.189 0.000 1.240 250 P CA -0.034 63.205 63.100 0.232 0.000 0.791 250 P CB 1.284 33.200 31.700 0.359 0.000 0.978 251 I N 0.354 120.997 120.570 0.123 0.000 2.722 251 I HA 0.286 4.456 4.170 -0.000 0.000 0.292 251 I C -1.488 174.686 176.117 0.094 0.000 1.267 251 I CA -1.201 60.092 61.300 -0.013 0.000 1.036 251 I CB 1.755 39.608 38.000 -0.245 0.000 1.281 251 I HN 0.053 nan 8.210 nan 0.000 0.423 252 L N 7.315 128.564 121.223 0.044 0.000 2.357 252 L HA 0.591 4.931 4.340 -0.000 0.000 0.273 252 L C -0.400 176.513 176.870 0.072 0.000 1.080 252 L CA 0.046 54.928 54.840 0.071 0.000 0.803 252 L CB 1.484 43.525 42.059 -0.029 0.000 1.174 252 L HN 0.619 nan 8.230 nan 0.000 0.443 253 M N 3.602 123.240 119.600 0.063 0.000 2.206 253 M HA 0.314 4.794 4.480 -0.000 0.000 0.272 253 M C -1.287 175.009 176.300 -0.007 0.000 1.012 253 M CA -0.421 54.900 55.300 0.036 0.000 0.986 253 M CB 1.378 33.994 32.600 0.026 0.000 1.740 253 M HN 0.642 nan 8.290 nan 0.000 0.472 254 E N 4.867 125.068 120.200 0.002 0.000 2.115 254 E HA 0.326 4.676 4.350 -0.000 0.000 0.282 254 E C -1.642 174.915 176.600 -0.070 0.000 0.987 254 E CA -0.699 55.685 56.400 -0.026 0.000 0.797 254 E CB 1.005 30.747 29.700 0.071 0.000 1.086 254 E HN 0.618 nan 8.360 nan 0.000 0.397 255 L N 4.917 126.085 121.223 -0.091 0.000 2.268 255 L HA 0.205 4.545 4.340 -0.000 0.000 0.289 255 L C 0.094 176.916 176.870 -0.081 0.000 1.064 255 L CA 0.201 54.990 54.840 -0.084 0.000 0.824 255 L CB 1.073 43.083 42.059 -0.082 0.000 1.202 255 L HN 0.598 nan 8.230 nan 0.000 0.433 256 Q N 2.109 121.870 119.800 -0.064 0.000 2.294 256 Q HA 0.440 4.780 4.340 -0.000 0.000 0.257 256 Q C 0.166 176.144 176.000 -0.037 0.000 0.955 256 Q CA 0.055 55.832 55.803 -0.043 0.000 0.936 256 Q CB 1.522 30.242 28.738 -0.031 0.000 1.188 256 Q HN 0.707 nan 8.270 nan 0.000 0.420 257 T N 1.435 115.969 114.554 -0.034 0.000 2.598 257 T HA 0.507 4.857 4.350 -0.000 0.000 0.289 257 T C -2.214 172.511 174.700 0.041 0.000 1.056 257 T CA -0.412 61.677 62.100 -0.019 0.000 1.088 257 T CB 1.071 69.899 68.868 -0.065 0.000 1.519 257 T HN 0.481 nan 8.240 nan 0.000 0.488 258 Y N 2.040 122.260 120.300 -0.133 0.000 2.274 258 Y HA 0.430 4.980 4.550 -0.000 0.000 0.323 258 Y C -0.434 175.348 175.900 -0.198 0.000 1.171 258 Y CA -1.014 57.014 58.100 -0.121 0.000 1.163 258 Y CB 0.961 39.374 38.460 -0.079 0.000 1.183 258 Y HN 0.822 nan 8.280 nan 0.000 0.424 259 R N 3.451 123.951 120.500 0.000 0.000 2.442 259 R HA 0.175 4.515 4.340 -0.000 0.000 0.291 259 R C -0.550 175.926 176.300 0.294 0.000 1.069 259 R CA -0.183 55.948 56.100 0.051 0.000 1.022 259 R CB 0.572 30.880 30.300 0.013 0.000 0.976 259 R HN 0.612 nan 8.270 nan 0.000 0.443 260 Y N 1.356 121.780 120.300 0.207 0.000 2.263 260 Y HA -0.022 4.528 4.550 -0.000 0.000 0.292 260 Y C 0.728 176.609 175.900 -0.031 0.000 1.130 260 Y CA 0.785 58.934 58.100 0.082 0.000 1.179 260 Y CB -0.443 38.002 38.460 -0.025 0.000 0.998 260 Y HN 0.703 nan 8.280 nan 0.000 0.532 275 R N 1.525 122.036 120.500 0.018 0.000 2.246 275 R HA -0.288 4.052 4.340 -0.000 0.000 0.266 275 R C 1.977 178.262 176.300 -0.026 0.000 1.163 275 R CA 2.633 58.727 56.100 -0.010 0.000 0.992 275 R CB -0.257 30.034 30.300 -0.016 0.000 0.895 275 R HN 0.871 nan 8.270 nan 0.000 0.465 276 E N -0.220 119.973 120.200 -0.013 0.000 2.216 276 E HA -0.078 4.272 4.350 -0.000 0.000 0.192 276 E C 1.688 178.276 176.600 -0.021 0.000 0.988 276 E CA 0.171 56.558 56.400 -0.023 0.000 0.834 276 E CB -0.135 29.557 29.700 -0.014 0.000 0.772 276 E HN 0.248 nan 8.360 nan 0.000 0.479 277 E N 1.548 121.754 120.200 0.009 0.000 2.033 277 E HA -0.189 4.161 4.350 -0.000 0.000 0.199 277 E C 2.230 178.805 176.600 -0.042 0.000 1.011 277 E CA 1.193 57.610 56.400 0.029 0.000 0.815 277 E CB -0.223 29.542 29.700 0.108 0.000 0.755 277 E HN 0.387 nan 8.360 nan 0.000 0.451 278 I N 1.172 121.722 120.570 -0.033 0.000 2.185 278 I HA -0.341 3.829 4.170 -0.000 0.000 0.246 278 I C 2.608 178.605 176.117 -0.200 0.000 1.088 278 I CA 1.186 62.405 61.300 -0.136 0.000 1.347 278 I CB -0.409 37.545 38.000 -0.077 0.000 1.041 278 I HN 0.133 nan 8.210 nan 0.000 0.415 279 Q N 0.659 120.374 119.800 -0.142 0.000 1.967 279 Q HA -0.233 4.107 4.340 -0.000 0.000 0.202 279 Q C 2.040 177.964 176.000 -0.126 0.000 0.985 279 Q CA 1.623 57.342 55.803 -0.142 0.000 0.839 279 Q CB -0.583 28.096 28.738 -0.099 0.000 0.906 279 Q HN 0.481 nan 8.270 nan 0.000 0.423 280 E N -0.216 119.928 120.200 -0.095 0.000 2.108 280 E HA -0.202 4.148 4.350 -0.000 0.000 0.203 280 E C 1.896 178.439 176.600 -0.094 0.000 1.022 280 E CA 1.922 58.277 56.400 -0.075 0.000 0.823 280 E CB 0.111 29.781 29.700 -0.050 0.000 0.744 280 E HN 0.170 nan 8.360 nan 0.000 0.456 281 V N 0.712 120.532 119.914 -0.155 0.000 2.287 281 V HA -0.287 3.833 4.120 -0.000 0.000 0.248 281 V C 2.595 178.647 176.094 -0.069 0.000 1.053 281 V CA 2.338 64.533 62.300 -0.175 0.000 1.027 281 V CB -0.722 30.831 31.823 -0.449 0.000 0.646 281 V HN 0.268 nan 8.190 nan 0.000 0.447 282 R N 0.449 120.902 120.500 -0.080 0.000 2.075 282 R HA -0.163 4.177 4.340 -0.000 0.000 0.232 282 R C 2.707 178.974 176.300 -0.054 0.000 1.126 282 R CA 1.716 57.780 56.100 -0.060 0.000 0.963 282 R CB -0.362 29.770 30.300 -0.280 0.000 0.858 282 R HN 0.634 nan 8.270 nan 0.000 0.435 283 S N 0.020 115.675 115.700 -0.074 0.000 2.383 283 S HA -0.110 4.360 4.470 -0.000 0.000 0.227 283 S C 1.420 176.002 174.600 -0.031 0.000 1.026 283 S CA 1.098 59.266 58.200 -0.053 0.000 0.981 283 S CB 0.083 63.250 63.200 -0.054 0.000 0.818 283 S HN 0.258 nan 8.310 nan 0.000 0.472 284 K N 0.807 121.189 120.400 -0.031 0.000 2.699 284 K HA 0.261 4.581 4.320 -0.000 0.000 0.210 284 K C -0.036 176.555 176.600 -0.014 0.000 1.076 284 K CA 0.397 56.672 56.287 -0.019 0.000 1.109 284 K CB 0.719 33.209 32.500 -0.018 0.000 0.862 284 K HN 0.465 nan 8.250 nan 0.000 0.470 285 S N -1.524 114.172 115.700 -0.007 0.000 4.526 285 S HA -0.081 4.389 4.470 -0.000 0.000 0.056 285 S C -0.833 173.780 174.600 0.021 0.000 0.859 285 S CA -0.699 57.500 58.200 -0.001 0.000 0.900 285 S CB -0.920 62.274 63.200 -0.011 0.000 0.563 285 S HN 0.285 nan 8.310 nan 0.000 0.784 286 D N 3.647 124.080 120.400 0.054 0.000 2.533 286 D HA 0.181 4.821 4.640 -0.000 0.000 0.236 286 D C -0.412 175.901 176.300 0.021 0.000 1.137 286 D CA -0.530 53.530 54.000 0.099 0.000 0.867 286 D CB 1.091 41.947 40.800 0.093 0.000 1.170 286 D HN 0.207 nan 8.370 nan 0.000 0.474 287 P HA -0.127 nan 4.420 nan 0.000 0.223 287 P C 1.403 178.670 177.300 -0.055 0.000 1.151 287 P CA 1.001 64.071 63.100 -0.051 0.000 0.787 287 P CB 0.183 31.831 31.700 -0.087 0.000 0.788 288 I N -0.576 119.959 120.570 -0.058 0.000 2.333 288 I HA -0.124 4.046 4.170 -0.000 0.000 0.246 288 I C 2.727 178.833 176.117 -0.018 0.000 1.106 288 I CA 1.079 62.318 61.300 -0.101 0.000 1.411 288 I CB -0.551 37.347 38.000 -0.171 0.000 1.082 288 I HN -0.071 nan 8.210 nan 0.000 0.420 289 M N 1.190 120.794 119.600 0.008 0.000 2.175 289 M HA -0.166 4.314 4.480 -0.000 0.000 0.264 289 M C 2.232 178.549 176.300 0.028 0.000 1.063 289 M CA 1.842 57.164 55.300 0.037 0.000 1.119 289 M CB -0.245 32.370 32.600 0.025 0.000 1.377 289 M HN 0.209 nan 8.290 nan 0.000 0.415 290 L N 0.649 121.874 121.223 0.003 0.000 2.012 290 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 290 L C 2.624 179.476 176.870 -0.030 0.000 1.073 290 L CA 1.141 55.971 54.840 -0.016 0.000 0.748 290 L CB -0.915 41.125 42.059 -0.033 0.000 0.891 290 L HN 0.391 nan 8.230 nan 0.000 0.431 291 L N 0.021 121.234 121.223 -0.016 0.000 2.109 291 L HA -0.186 4.154 4.340 -0.000 0.000 0.207 291 L C 2.559 179.453 176.870 0.040 0.000 1.086 291 L CA 1.692 56.523 54.840 -0.014 0.000 0.760 291 L CB -0.635 41.447 42.059 0.038 0.000 0.910 291 L HN 0.106 nan 8.230 nan 0.000 0.437 292 K N -0.494 119.981 120.400 0.125 0.000 2.063 292 K HA -0.218 4.102 4.320 -0.000 0.000 0.208 292 K C 1.596 178.222 176.600 0.043 0.000 1.048 292 K CA 1.936 58.305 56.287 0.136 0.000 0.928 292 K CB -0.203 32.429 32.500 0.220 0.000 0.713 292 K HN 0.396 nan 8.250 nan 0.000 0.442 293 D N 0.182 120.601 120.400 0.032 0.000 2.178 293 D HA -0.115 4.525 4.640 -0.000 0.000 0.201 293 D C 2.088 178.406 176.300 0.030 0.000 0.980 293 D CA 0.934 54.950 54.000 0.026 0.000 0.842 293 D CB -0.034 40.780 40.800 0.023 0.000 0.948 293 D HN 0.249 nan 8.370 nan 0.000 0.472 294 R N -0.067 120.424 120.500 -0.015 0.000 2.057 294 R HA 0.039 4.379 4.340 -0.000 0.000 0.229 294 R C 2.444 178.786 176.300 0.071 0.000 1.136 294 R CA 0.844 56.931 56.100 -0.022 0.000 0.952 294 R CB -0.174 29.892 30.300 -0.389 0.000 0.848 294 R HN 0.175 nan 8.270 nan 0.000 0.430 295 M N 0.367 119.964 119.600 -0.004 0.000 2.144 295 M HA -0.165 4.315 4.480 -0.000 0.000 0.260 295 M C 2.311 178.618 176.300 0.010 0.000 1.067 295 M CA 1.491 56.793 55.300 0.003 0.000 1.095 295 M CB -0.632 31.923 32.600 -0.076 0.000 1.365 295 M HN 0.033 nan 8.290 nan 0.000 0.406 296 V N 1.191 121.113 119.914 0.014 0.000 2.239 296 V HA -0.240 3.880 4.120 -0.000 0.000 0.242 296 V C 1.684 177.822 176.094 0.073 0.000 1.038 296 V CA 1.963 64.282 62.300 0.032 0.000 1.002 296 V CB -0.930 30.907 31.823 0.023 0.000 0.641 296 V HN 0.534 nan 8.190 nan 0.000 0.449 297 N N 0.713 119.464 118.700 0.085 0.000 2.635 297 N HA -0.102 4.638 4.740 -0.000 0.000 0.191 297 N C 1.050 176.626 175.510 0.110 0.000 1.155 297 N CA 1.003 54.109 53.050 0.093 0.000 0.927 297 N CB -0.036 38.506 38.487 0.092 0.000 0.976 297 N HN 0.566 nan 8.380 nan 0.000 0.448 298 S N -0.760 115.024 115.700 0.140 0.000 2.855 298 S HA 0.171 4.641 4.470 -0.000 0.000 0.249 298 S C 0.257 174.921 174.600 0.106 0.000 1.033 298 S CA -0.676 57.593 58.200 0.116 0.000 1.038 298 S CB -0.136 63.164 63.200 0.167 0.000 0.960 298 S HN 0.252 nan 8.310 nan 0.000 0.548 299 N N 0.545 119.316 118.700 0.117 0.000 2.708 299 N HA -0.156 4.584 4.740 -0.000 0.000 0.249 299 N C 0.416 176.024 175.510 0.163 0.000 1.097 299 N CA 0.934 54.087 53.050 0.171 0.000 0.710 299 N CB -1.620 36.960 38.487 0.156 0.000 1.032 299 N HN 0.658 nan 8.380 nan 0.000 0.551 300 L N -1.836 119.423 121.223 0.060 0.000 2.270 300 L HA 0.302 4.642 4.340 -0.000 0.000 0.210 300 L C 0.982 177.646 176.870 -0.344 0.000 1.104 300 L CA 1.043 55.858 54.840 -0.042 0.000 0.804 300 L CB -0.159 41.910 42.059 0.018 0.000 0.937 300 L HN 0.456 nan 8.230 nan 0.000 0.450 301 A N -1.413 121.145 122.820 -0.436 0.000 2.567 301 A HA 0.486 4.806 4.320 -0.000 0.000 0.291 301 A C -0.697 176.674 177.584 -0.355 0.000 1.048 301 A CA -0.411 51.120 52.037 -0.844 0.000 0.661 301 A CB 0.785 19.430 19.000 -0.592 0.000 1.288 301 A HN -0.001 nan 8.150 nan 0.000 0.424 302 S N 0.035 115.589 115.700 -0.243 0.000 2.585 302 S HA 0.465 4.935 4.470 -0.000 0.000 0.277 302 S C 0.876 175.454 174.600 -0.037 0.000 1.241 302 S CA 0.060 58.305 58.200 0.075 0.000 1.041 302 S CB 1.497 64.868 63.200 0.285 0.000 0.987 302 S HN 1.786 nan 8.310 nan 0.000 0.512 303 V N 1.510 121.420 119.914 -0.007 0.000 2.688 303 V HA -0.142 3.978 4.120 -0.000 0.000 0.256 303 V C 2.032 178.106 176.094 -0.033 0.000 1.084 303 V CA 2.121 64.401 62.300 -0.033 0.000 1.103 303 V CB -0.968 30.853 31.823 -0.003 0.000 0.688 303 V HN 0.916 nan 8.190 nan 0.000 0.480 304 E N 0.022 120.219 120.200 -0.005 0.000 2.072 304 E HA -0.154 4.196 4.350 -0.000 0.000 0.190 304 E C 2.155 178.739 176.600 -0.026 0.000 0.982 304 E CA 1.370 57.769 56.400 -0.002 0.000 0.803 304 E CB -0.253 29.461 29.700 0.024 0.000 0.755 304 E HN 0.682 nan 8.360 nan 0.000 0.453 305 E N 0.308 120.483 120.200 -0.043 0.000 2.049 305 E HA -0.210 4.140 4.350 -0.000 0.000 0.198 305 E C 2.100 178.608 176.600 -0.152 0.000 1.007 305 E CA 1.159 57.505 56.400 -0.091 0.000 0.809 305 E CB -0.207 29.401 29.700 -0.154 0.000 0.749 305 E HN 0.204 nan 8.360 nan 0.000 0.450 306 L N 0.593 121.670 121.223 -0.243 0.000 1.976 306 L HA -0.210 4.130 4.340 -0.000 0.000 0.209 306 L C 2.608 179.397 176.870 -0.134 0.000 1.071 306 L CA 1.283 55.883 54.840 -0.400 0.000 0.746 306 L CB -0.524 41.170 42.059 -0.607 0.000 0.890 306 L HN 0.055 nan 8.230 nan 0.000 0.432 307 K N 0.713 121.080 120.400 -0.054 0.000 2.173 307 K HA -0.238 4.082 4.320 -0.000 0.000 0.207 307 K C 1.796 178.406 176.600 0.016 0.000 1.046 307 K CA 1.660 57.954 56.287 0.011 0.000 0.929 307 K CB -0.048 32.456 32.500 0.007 0.000 0.720 307 K HN 0.379 nan 8.250 nan 0.000 0.453 308 E N -0.581 119.615 120.200 -0.007 0.000 2.230 308 E HA -0.013 4.337 4.350 -0.000 0.000 0.192 308 E C 1.857 178.467 176.600 0.017 0.000 0.987 308 E CA 0.870 57.272 56.400 0.004 0.000 0.841 308 E CB 0.017 29.714 29.700 -0.005 0.000 0.783 308 E HN 0.347 nan 8.360 nan 0.000 0.481 309 I N 1.722 122.302 120.570 0.017 0.000 2.315 309 I HA -0.219 3.951 4.170 -0.000 0.000 0.248 309 I C 1.543 177.726 176.117 0.109 0.000 1.117 309 I CA 0.814 62.153 61.300 0.065 0.000 1.404 309 I CB -0.281 37.769 38.000 0.084 0.000 1.071 309 I HN 0.010 nan 8.210 nan 0.000 0.419 310 D N 0.977 121.455 120.400 0.131 0.000 2.123 310 D HA -0.136 4.504 4.640 -0.000 0.000 0.196 310 D C 2.390 178.724 176.300 0.058 0.000 0.992 310 D CA 1.120 55.185 54.000 0.108 0.000 0.833 310 D CB -0.377 40.485 40.800 0.103 0.000 0.954 310 D HN 0.161 nan 8.370 nan 0.000 0.455 311 V N 1.362 121.303 119.914 0.045 0.000 2.358 311 V HA -0.221 3.899 4.120 -0.000 0.000 0.246 311 V C 2.200 178.309 176.094 0.025 0.000 1.047 311 V CA 1.711 64.028 62.300 0.029 0.000 1.035 311 V CB -0.497 31.340 31.823 0.022 0.000 0.658 311 V HN 0.223 nan 8.190 nan 0.000 0.452 312 E N -0.263 119.954 120.200 0.029 0.000 2.150 312 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 312 E C 2.202 178.817 176.600 0.025 0.000 0.985 312 E CA 1.138 57.553 56.400 0.026 0.000 0.814 312 E CB -0.196 29.521 29.700 0.028 0.000 0.752 312 E HN 0.444 nan 8.360 nan 0.000 0.466 313 V N 1.304 121.236 119.914 0.031 0.000 2.244 313 V HA -0.240 3.880 4.120 -0.000 0.000 0.244 313 V C 2.411 178.503 176.094 -0.004 0.000 1.042 313 V CA 1.887 64.195 62.300 0.014 0.000 1.006 313 V CB -0.393 31.439 31.823 0.015 0.000 0.641 313 V HN 0.118 nan 8.190 nan 0.000 0.446 314 R N 1.005 121.507 120.500 0.004 0.000 2.119 314 R HA -0.242 4.098 4.340 -0.000 0.000 0.246 314 R C 2.129 178.429 176.300 -0.001 0.000 1.146 314 R CA 2.258 58.358 56.100 -0.001 0.000 0.962 314 R CB -0.615 29.689 30.300 0.008 0.000 0.863 314 R HN 0.468 nan 8.270 nan 0.000 0.442 315 K N 0.411 120.814 120.400 0.005 0.000 2.002 315 K HA -0.155 4.165 4.320 -0.000 0.000 0.209 315 K C 1.839 178.440 176.600 0.001 0.000 1.048 315 K CA 1.982 58.272 56.287 0.005 0.000 0.930 315 K CB -0.509 31.996 32.500 0.009 0.000 0.714 315 K HN 0.158 nan 8.250 nan 0.000 0.438 316 E N 0.354 120.553 120.200 -0.002 0.000 2.072 316 E HA -0.227 4.123 4.350 -0.000 0.000 0.218 316 E C 1.874 178.462 176.600 -0.019 0.000 1.051 316 E CA 2.102 58.496 56.400 -0.010 0.000 0.880 316 E CB -0.419 29.271 29.700 -0.017 0.000 0.783 316 E HN 0.299 nan 8.360 nan 0.000 0.473 317 I N 0.727 121.278 120.570 -0.032 0.000 2.151 317 I HA -0.233 3.937 4.170 -0.000 0.000 0.243 317 I C 2.306 178.416 176.117 -0.012 0.000 1.080 317 I CA 1.440 62.716 61.300 -0.039 0.000 1.339 317 I CB -1.292 36.678 38.000 -0.049 0.000 1.039 317 I HN 0.194 nan 8.210 nan 0.000 0.409 318 E N 1.038 121.237 120.200 -0.003 0.000 2.077 318 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 318 E C 1.869 178.483 176.600 0.022 0.000 0.989 318 E CA 1.348 57.754 56.400 0.009 0.000 0.800 318 E CB -0.143 29.562 29.700 0.009 0.000 0.746 318 E HN 0.409 nan 8.360 nan 0.000 0.452 319 D N -0.460 119.953 120.400 0.021 0.000 2.097 319 D HA -0.135 4.505 4.640 -0.000 0.000 0.197 319 D C 1.794 178.131 176.300 0.063 0.000 0.984 319 D CA 1.460 55.480 54.000 0.033 0.000 0.826 319 D CB -0.314 40.494 40.800 0.014 0.000 0.973 319 D HN 0.254 nan 8.370 nan 0.000 0.460 320 A N 1.507 124.355 122.820 0.046 0.000 1.883 320 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 320 A C 2.380 180.045 177.584 0.134 0.000 1.186 320 A CA 2.454 54.543 52.037 0.087 0.000 0.624 320 A CB -0.835 18.186 19.000 0.034 0.000 0.822 320 A HN 0.242 nan 8.150 nan 0.000 0.444 321 A N -0.512 122.349 122.820 0.069 0.000 1.986 321 A HA -0.238 4.082 4.320 -0.000 0.000 0.220 321 A C 2.136 179.758 177.584 0.063 0.000 1.171 321 A CA 2.346 54.415 52.037 0.054 0.000 0.640 321 A CB -0.552 18.462 19.000 0.025 0.000 0.811 321 A HN 0.691 nan 8.150 nan 0.000 0.451 322 Q N -0.710 119.137 119.800 0.078 0.000 1.993 322 Q HA -0.200 4.140 4.340 -0.000 0.000 0.202 322 Q C 1.764 177.829 176.000 0.108 0.000 0.984 322 Q CA 2.349 58.198 55.803 0.077 0.000 0.837 322 Q CB -0.848 27.934 28.738 0.072 0.000 0.902 322 Q HN 0.545 nan 8.270 nan 0.000 0.423 323 F N 0.689 120.638 119.950 -0.001 0.000 2.147 323 F HA -0.216 4.311 4.527 0.000 0.000 0.301 323 F C 1.953 177.752 175.800 -0.000 0.000 1.084 323 F CA 1.963 59.964 58.000 0.001 0.000 1.268 323 F CB -0.659 38.343 39.000 0.003 0.000 1.009 323 F HN 0.242 nan 8.300 nan 0.000 0.486 324 A N -0.917 121.931 122.820 0.047 0.000 2.014 324 A HA -0.094 4.226 4.320 -0.000 0.000 0.218 324 A C 2.127 179.643 177.584 -0.113 0.000 1.163 324 A CA 1.764 53.763 52.037 -0.063 0.000 0.652 324 A CB -1.272 17.759 19.000 0.051 0.000 0.808 324 A HN 0.508 nan 8.150 nan 0.000 0.449 325 T N -4.282 110.228 114.554 -0.073 0.000 3.065 325 T HA 0.444 4.794 4.350 -0.000 0.000 0.252 325 T C 1.580 176.226 174.700 -0.091 0.000 1.099 325 T CA 1.030 63.090 62.100 -0.067 0.000 1.063 325 T CB 0.168 69.016 68.868 -0.032 0.000 0.948 325 T HN 0.371 nan 8.240 nan 0.000 0.506 326 A N 0.955 123.701 122.820 -0.123 0.000 2.044 326 A HA 0.280 4.600 4.320 -0.000 0.000 0.213 326 A C 0.892 178.372 177.584 -0.174 0.000 1.169 326 A CA -0.042 51.927 52.037 -0.115 0.000 0.724 326 A CB -0.403 18.553 19.000 -0.075 0.000 0.840 326 A HN 0.465 nan 8.150 nan 0.000 0.463 327 D N 1.416 121.631 120.400 -0.309 0.000 2.455 327 D HA 0.229 4.869 4.640 -0.000 0.000 0.241 327 D C -2.208 173.973 176.300 -0.197 0.000 1.138 327 D CA -1.158 52.629 54.000 -0.356 0.000 0.877 327 D CB 0.787 41.202 40.800 -0.642 0.000 1.187 327 D HN 0.199 nan 8.370 nan 0.000 0.451 328 P HA 0.036 nan 4.420 nan 0.000 0.271 328 P C -0.264 176.985 177.300 -0.085 0.000 1.218 328 P CA -0.179 62.867 63.100 -0.090 0.000 0.780 328 P CB 0.701 32.363 31.700 -0.064 0.000 0.901 329 E N 2.767 122.926 120.200 -0.069 0.000 2.425 329 E HA 0.065 4.415 4.350 -0.000 0.000 0.258 329 E C -1.672 174.893 176.600 -0.058 0.000 1.151 329 E CA -1.193 55.171 56.400 -0.061 0.000 0.958 329 E CB -0.343 29.325 29.700 -0.054 0.000 0.968 329 E HN 0.462 nan 8.360 nan 0.000 0.451 330 P HA 0.066 nan 4.420 nan 0.000 0.269 330 P C -2.487 174.762 177.300 -0.085 0.000 1.215 330 P CA -1.011 62.047 63.100 -0.071 0.000 0.780 330 P CB -0.267 31.384 31.700 -0.081 0.000 0.898 331 P HA 0.049 nan 4.420 nan 0.000 0.271 331 P C 1.030 178.259 177.300 -0.118 0.000 1.218 331 P CA -0.353 62.694 63.100 -0.089 0.000 0.780 331 P CB 0.714 32.362 31.700 -0.086 0.000 0.901 332 L N 3.066 124.245 121.223 -0.072 0.000 2.043 332 L HA -0.219 4.121 4.340 -0.000 0.000 0.212 332 L C 2.191 179.001 176.870 -0.099 0.000 1.075 332 L CA 1.980 56.778 54.840 -0.070 0.000 0.752 332 L CB -1.008 41.066 42.059 0.026 0.000 0.891 332 L HN 0.476 nan 8.230 nan 0.000 0.432 333 E N -0.710 119.465 120.200 -0.042 0.000 2.409 333 E HA -0.244 4.106 4.350 -0.000 0.000 0.198 333 E C 1.341 177.803 176.600 -0.229 0.000 1.024 333 E CA 1.215 57.630 56.400 0.023 0.000 0.861 333 E CB -0.457 29.284 29.700 0.068 0.000 0.788 333 E HN 0.708 nan 8.360 nan 0.000 0.521 334 E N 0.816 120.729 120.200 -0.479 0.000 2.476 334 E HA 0.083 4.433 4.350 -0.000 0.000 0.191 334 E C 1.836 178.050 176.600 -0.644 0.000 1.064 334 E CA -0.263 55.543 56.400 -0.990 0.000 0.866 334 E CB -0.038 29.110 29.700 -0.919 0.000 0.952 334 E HN 0.267 nan 8.360 nan 0.000 0.492 335 L N 0.032 120.952 121.223 -0.505 0.000 2.129 335 L HA -0.135 4.205 4.340 -0.000 0.000 0.212 335 L C 1.850 178.483 176.870 -0.396 0.000 1.087 335 L CA 1.640 56.184 54.840 -0.493 0.000 0.757 335 L CB -0.126 41.473 42.059 -0.766 0.000 0.896 335 L HN 0.163 nan 8.230 nan 0.000 0.434 336 G N -1.825 106.785 108.800 -0.317 0.000 3.042 336 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.212 336 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.212 336 G C 0.038 174.914 174.900 -0.039 0.000 1.166 336 G CA -0.368 44.645 45.100 -0.146 0.000 0.767 336 G HN 0.205 nan 8.290 nan 0.000 0.546 337 Y N 0.469 120.581 120.300 -0.314 0.000 2.301 337 Y HA 0.312 4.862 4.550 -0.000 0.000 0.328 337 Y C 1.027 176.701 175.900 -0.376 0.000 1.242 337 Y CA -1.155 56.669 58.100 -0.461 0.000 1.323 337 Y CB 0.452 38.465 38.460 -0.745 0.000 1.266 337 Y HN 0.345 nan 8.280 nan 0.000 0.527 338 H N 0.844 119.964 119.070 0.082 0.000 2.882 338 H HA -0.171 4.385 4.556 0.000 0.000 0.314 338 H C 0.707 176.031 175.328 -0.007 0.000 1.270 338 H CA 0.678 56.749 56.048 0.039 0.000 1.165 338 H CB -1.802 27.986 29.762 0.043 0.000 1.436 338 H HN 0.715 nan 8.280 nan 0.000 0.431 339 I N -1.074 119.519 120.570 0.037 0.000 2.296 339 I HA -0.086 4.084 4.170 -0.000 0.000 0.242 339 I C 0.546 176.598 176.117 -0.108 0.000 1.087 339 I CA 1.076 62.305 61.300 -0.119 0.000 1.393 339 I CB 0.140 37.984 38.000 -0.261 0.000 1.093 339 I HN 0.020 nan 8.210 nan 0.000 0.421 340 Y N -0.460 119.963 120.300 0.206 0.000 2.468 340 Y HA 0.434 4.984 4.550 -0.000 0.000 0.342 340 Y C 0.301 176.272 175.900 0.119 0.000 1.021 340 Y CA -1.746 56.429 58.100 0.126 0.000 1.079 340 Y CB 1.445 39.955 38.460 0.083 0.000 1.226 340 Y HN -0.238 nan 8.280 nan 0.000 0.460 341 S N 0.829 116.674 115.700 0.242 0.000 2.554 341 S HA 0.442 4.912 4.470 -0.000 0.000 0.278 341 S C 0.126 174.794 174.600 0.113 0.000 1.242 341 S CA 0.044 58.332 58.200 0.145 0.000 1.051 341 S CB 0.063 63.315 63.200 0.086 0.000 0.986 341 S HN 0.832 nan 8.310 nan 0.000 0.502 342 S N 2.155 117.911 115.700 0.093 0.000 3.587 342 S HA -0.117 4.353 4.470 -0.000 0.000 0.337 342 S C -0.559 174.079 174.600 0.064 0.000 1.119 342 S CA 1.112 59.350 58.200 0.064 0.000 0.976 342 S CB -1.793 61.429 63.200 0.037 0.000 0.922 342 S HN 0.840 nan 8.310 nan 0.000 0.503 343 D N 1.195 121.658 120.400 0.106 0.000 2.374 343 D HA 0.570 5.210 4.640 -0.000 0.000 0.239 343 D C -2.225 174.143 176.300 0.114 0.000 0.991 343 D CA -1.413 52.642 54.000 0.092 0.000 0.960 343 D CB 0.892 41.754 40.800 0.104 0.000 1.284 343 D HN 0.070 nan 8.370 nan 0.000 0.512 344 P HA 0.188 nan 4.420 nan 0.000 0.272 344 P C -2.375 175.030 177.300 0.175 0.000 1.230 344 P CA -0.885 62.272 63.100 0.095 0.000 0.788 344 P CB -0.628 31.111 31.700 0.066 0.000 0.949 345 P HA 0.062 nan 4.420 nan 0.000 0.268 345 P C -0.723 176.726 177.300 0.248 0.000 1.208 345 P CA 0.523 63.678 63.100 0.093 0.000 0.777 345 P CB 0.167 31.860 31.700 -0.011 0.000 0.875 346 F N -2.263 117.692 119.950 0.009 0.000 2.754 346 F HA 0.628 5.155 4.527 -0.000 0.000 0.320 346 F C -0.659 175.163 175.800 0.037 0.000 1.156 346 F CA -1.513 56.505 58.000 0.030 0.000 0.950 346 F CB 0.876 39.912 39.000 0.059 0.000 1.388 346 F HN 0.180 nan 8.300 nan 0.000 0.485 347 E N 0.731 121.026 120.200 0.158 0.000 2.242 347 E HA 0.666 5.016 4.350 -0.000 0.000 0.275 347 E C -1.471 175.187 176.600 0.096 0.000 1.002 347 E CA -1.030 55.399 56.400 0.048 0.000 0.841 347 E CB 2.362 32.104 29.700 0.069 0.000 1.109 347 E HN 0.497 nan 8.360 nan 0.000 0.394 348 V N 2.793 122.736 119.914 0.048 0.000 2.735 348 V HA 0.374 4.494 4.120 -0.000 0.000 0.310 348 V C -0.170 176.002 176.094 0.129 0.000 1.061 348 V CA -0.846 61.518 62.300 0.108 0.000 0.913 348 V CB 1.908 33.770 31.823 0.065 0.000 1.005 348 V HN 0.598 nan 8.190 nan 0.000 0.428 349 R N 1.485 122.051 120.500 0.111 0.000 2.390 349 R HA 0.584 4.924 4.340 -0.000 0.000 0.291 349 R C 0.526 176.912 176.300 0.143 0.000 1.070 349 R CA 0.260 56.404 56.100 0.074 0.000 1.014 349 R CB 1.159 31.478 30.300 0.032 0.000 1.007 349 R HN 0.978 nan 8.270 nan 0.000 0.466 350 G N 0.987 109.860 108.800 0.121 0.000 2.641 350 G HA2 0.332 4.292 3.960 -0.000 0.000 0.239 350 G HA3 0.332 4.292 3.960 -0.000 0.000 0.239 350 G C 0.603 175.578 174.900 0.125 0.000 1.402 350 G CA 0.098 45.324 45.100 0.210 0.000 1.046 350 G HN 0.721 nan 8.290 nan 0.000 0.565 351 A N -0.466 122.436 122.820 0.136 0.000 1.986 351 A HA 0.040 4.360 4.320 -0.000 0.000 0.220 351 A C 1.121 178.757 177.584 0.087 0.000 1.171 351 A CA 2.258 54.356 52.037 0.101 0.000 0.640 351 A CB -0.802 18.260 19.000 0.103 0.000 0.811 351 A HN 0.974 nan 8.150 nan 0.000 0.451 352 N N -3.124 115.632 118.700 0.094 0.000 2.732 352 N HA 0.210 4.950 4.740 -0.000 0.000 0.259 352 N C 0.062 175.576 175.510 0.008 0.000 1.402 352 N CA -0.146 52.964 53.050 0.101 0.000 0.829 352 N CB 0.218 38.861 38.487 0.260 0.000 1.495 352 N HN 0.162 nan 8.380 nan 0.000 0.511 353 Q N -0.555 119.099 119.800 -0.243 0.000 2.500 353 Q HA -0.049 4.291 4.340 -0.000 0.000 0.213 353 Q C -0.461 175.220 176.000 -0.533 0.000 0.974 353 Q CA 0.856 56.361 55.803 -0.496 0.000 0.918 353 Q CB -0.105 28.182 28.738 -0.753 0.000 0.980 353 Q HN 0.737 nan 8.270 nan 0.000 0.505 354 W N 1.015 122.290 121.300 -0.042 0.000 3.278 354 W HA 0.365 5.025 4.660 -0.000 0.000 0.308 354 W C -0.041 176.416 176.519 -0.103 0.000 1.253 354 W CA -0.491 56.819 57.345 -0.059 0.000 1.759 354 W CB 0.406 29.838 29.460 -0.048 0.000 1.093 354 W HN 0.007 nan 8.180 nan 0.000 0.648 355 I N 1.836 122.424 120.570 0.030 0.000 2.306 355 I HA 0.171 4.341 4.170 -0.000 0.000 0.288 355 I C -0.097 175.858 176.117 -0.271 0.000 1.036 355 I CA -0.155 61.056 61.300 -0.148 0.000 1.221 355 I CB 0.614 38.529 38.000 -0.141 0.000 1.385 355 I HN -0.368 nan 8.210 nan 0.000 0.472 356 K N 6.371 126.568 120.400 -0.338 0.000 2.274 356 K HA 0.592 4.912 4.320 -0.000 0.000 0.262 356 K C -1.237 175.128 176.600 -0.391 0.000 0.961 356 K CA -0.551 55.581 56.287 -0.259 0.000 0.833 356 K CB 1.810 34.235 32.500 -0.125 0.000 1.102 356 K HN 0.220 nan 8.250 nan 0.000 0.436 357 F N 1.847 121.780 119.950 -0.027 0.000 2.469 357 F HA 0.332 4.859 4.527 0.000 0.000 0.332 357 F C 0.560 176.317 175.800 -0.071 0.000 1.103 357 F CA -0.865 57.111 58.000 -0.040 0.000 0.979 357 F CB 1.515 40.484 39.000 -0.052 0.000 1.137 357 F HN 0.232 nan 8.300 nan 0.000 0.463 358 K N 1.612 122.119 120.400 0.177 0.000 2.249 358 K HA 0.345 4.665 4.320 -0.000 0.000 0.280 358 K C -0.489 176.099 176.600 -0.020 0.000 1.033 358 K CA -0.030 56.277 56.287 0.033 0.000 0.946 358 K CB 1.111 33.648 32.500 0.061 0.000 1.005 358 K HN 0.635 nan 8.250 nan 0.000 0.469 359 S N 3.860 119.334 115.700 -0.375 0.000 2.566 359 S HA 0.372 4.842 4.470 -0.000 0.000 0.324 359 S C -0.842 173.420 174.600 -0.564 0.000 1.081 359 S CA -0.818 57.051 58.200 -0.551 0.000 1.105 359 S CB 0.476 62.962 63.200 -1.189 0.000 0.981 359 S HN 0.411 nan 8.310 nan 0.000 0.464 360 V N 2.894 122.392 119.914 -0.692 0.000 2.667 360 V HA 0.729 4.849 4.120 -0.000 0.000 0.308 360 V C 0.654 176.566 176.094 -0.303 0.000 1.048 360 V CA -0.780 61.226 62.300 -0.490 0.000 0.928 360 V CB 1.263 32.719 31.823 -0.613 0.000 1.004 360 V HN 0.716 nan 8.190 nan 0.000 0.444 361 S N 0.000 115.673 115.700 -0.045 0.000 2.498 361 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 361 S CA 0.000 58.273 58.200 0.121 0.000 1.107 361 S CB 0.000 63.281 63.200 0.135 0.000 0.593 361 S HN 0.000 nan 8.310 nan 0.000 0.517