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 3nnm_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNREQVEQLK QEYEEKGYCQ IKKIFDFSAI KTIQKTLDQA KQESQISKEK DATA SEQUENCE VTLKLGGIDD IDTNDHAYDL VKYDFVSSFI QEKLALLNYI TGKNLMIMHN DATA SEQUENCE ALFSVEPNHK GLPWHVGVGS FSFTKTEDFG ASIWIPLDKI TKEHRGGMQY DATA SEQUENCE VSTKIFPGQF YYSVFDLHLK NNIKWDESQG DLNEYVANAN TIYNKITEDV DATA SEQUENCE IDYTIKDGYE EDEYNLGDAF FFNKYVLHQS VPLKPGLHKL RRAFVIRLVD DATA SEQUENCE YDTRVDEERL GLFSKYSQLH SRYYKTLPRY NKDSVLVMVS RAVQKGLKSP DATA SEQUENCE YLRDIPHVQQ TLAARMAA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.011 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 2 N N 0.352 119.055 118.700 0.005 0.000 2.149 2 N HA -0.107 4.637 4.740 0.007 0.000 0.188 2 N C 0.552 176.068 175.510 0.009 0.000 1.019 2 N CA 2.767 55.823 53.050 0.009 0.000 0.857 2 N CB 0.071 38.568 38.487 0.016 0.000 0.997 2 N HN 0.572 nan 8.380 nan 0.000 0.426 3 R N -1.366 119.142 120.500 0.014 0.000 1.589 3 R HA -0.209 4.135 4.340 0.007 0.000 0.101 3 R C 1.531 177.853 176.300 0.036 0.000 0.919 3 R CA 1.639 57.750 56.100 0.018 0.000 1.931 3 R CB -1.488 28.814 30.300 0.003 0.000 0.508 3 R HN 0.323 nan 8.270 nan 0.000 0.699 4 E N 1.185 121.403 120.200 0.029 0.000 2.072 4 E HA -0.127 4.227 4.350 0.007 0.000 0.191 4 E C 1.896 178.520 176.600 0.039 0.000 0.985 4 E CA 1.416 57.836 56.400 0.033 0.000 0.801 4 E CB 0.065 29.780 29.700 0.025 0.000 0.750 4 E HN 0.426 nan 8.360 nan 0.000 0.452 5 Q N -0.058 119.764 119.800 0.036 0.000 2.050 5 Q HA -0.145 4.199 4.340 0.007 0.000 0.202 5 Q C 2.301 178.329 176.000 0.047 0.000 0.980 5 Q CA 1.662 57.488 55.803 0.039 0.000 0.840 5 Q CB 0.081 28.839 28.738 0.033 0.000 0.898 5 Q HN 0.237 nan 8.270 nan 0.000 0.424 6 V N 1.409 121.356 119.914 0.055 0.000 2.568 6 V HA -0.231 3.894 4.120 0.007 0.000 0.253 6 V C 2.044 178.200 176.094 0.103 0.000 1.072 6 V CA 1.545 63.894 62.300 0.083 0.000 1.084 6 V CB -0.436 31.453 31.823 0.110 0.000 0.676 6 V HN 0.302 nan 8.190 nan 0.000 0.469 7 E N -0.287 119.969 120.200 0.093 0.000 2.112 7 E HA -0.135 4.219 4.350 0.007 0.000 0.190 7 E C 2.312 178.934 176.600 0.037 0.000 0.979 7 E CA 0.828 57.275 56.400 0.078 0.000 0.814 7 E CB -0.145 29.602 29.700 0.079 0.000 0.762 7 E HN 0.680 nan 8.360 nan 0.000 0.460 8 Q N 0.301 120.125 119.800 0.040 0.000 2.124 8 Q HA -0.070 4.274 4.340 0.007 0.000 0.202 8 Q C 2.424 178.448 176.000 0.040 0.000 0.977 8 Q CA 0.882 56.707 55.803 0.036 0.000 0.850 8 Q CB -0.064 28.698 28.738 0.040 0.000 0.901 8 Q HN 0.237 nan 8.270 nan 0.000 0.429 9 L N 0.578 121.827 121.223 0.042 0.000 1.989 9 L HA -0.245 4.099 4.340 0.007 0.000 0.211 9 L C 2.546 179.443 176.870 0.044 0.000 1.071 9 L CA 1.458 56.329 54.840 0.051 0.000 0.749 9 L CB -0.508 41.572 42.059 0.035 0.000 0.890 9 L HN 0.186 nan 8.230 nan 0.000 0.431 10 K N 0.118 120.503 120.400 -0.025 0.000 2.032 10 K HA -0.288 4.037 4.320 0.007 0.000 0.209 10 K C 2.224 178.830 176.600 0.011 0.000 1.048 10 K CA 1.816 58.053 56.287 -0.084 0.000 0.927 10 K CB -0.132 32.200 32.500 -0.281 0.000 0.712 10 K HN 0.220 nan 8.250 nan 0.000 0.441 11 Q N 0.589 120.390 119.800 0.001 0.000 2.045 11 Q HA -0.274 4.070 4.340 0.007 0.000 0.206 11 Q C 2.088 178.099 176.000 0.017 0.000 0.991 11 Q CA 2.238 58.047 55.803 0.009 0.000 0.851 11 Q CB -0.116 28.627 28.738 0.008 0.000 0.911 11 Q HN 0.460 nan 8.270 nan 0.000 0.418 12 E N -0.865 119.352 120.200 0.028 0.000 2.058 12 E HA -0.261 4.093 4.350 0.007 0.000 0.194 12 E C 1.870 178.455 176.600 -0.024 0.000 0.997 12 E CA 1.426 57.827 56.400 0.000 0.000 0.801 12 E CB -0.350 29.369 29.700 0.031 0.000 0.746 12 E HN 0.544 nan 8.360 nan 0.000 0.450 13 Y N 1.283 121.562 120.300 -0.034 0.000 2.224 13 Y HA -0.165 4.389 4.550 0.007 0.000 0.289 13 Y C 1.808 177.702 175.900 -0.010 0.000 1.146 13 Y CA 1.986 60.084 58.100 -0.003 0.000 1.182 13 Y CB 0.021 38.537 38.460 0.093 0.000 0.983 13 Y HN 0.082 nan 8.280 nan 0.000 0.524 14 E N -0.176 120.030 120.200 0.009 0.000 2.204 14 E HA -0.203 4.151 4.350 0.007 0.000 0.194 14 E C 2.063 178.584 176.600 -0.133 0.000 0.989 14 E CA 1.103 57.470 56.400 -0.054 0.000 0.824 14 E CB -0.046 29.671 29.700 0.029 0.000 0.756 14 E HN 0.643 nan 8.360 nan 0.000 0.477 15 E N 0.789 120.913 120.200 -0.127 0.000 2.086 15 E HA -0.109 4.245 4.350 0.007 0.000 0.190 15 E C 1.464 177.960 176.600 -0.174 0.000 0.975 15 E CA 0.776 57.103 56.400 -0.122 0.000 0.813 15 E CB 0.290 29.938 29.700 -0.087 0.000 0.768 15 E HN 0.044 nan 8.360 nan 0.000 0.457 16 K N -1.409 118.821 120.400 -0.284 0.000 2.348 16 K HA 0.191 4.515 4.320 0.007 0.000 0.194 16 K C 1.048 177.469 176.600 -0.300 0.000 1.052 16 K CA 0.552 56.624 56.287 -0.359 0.000 1.004 16 K CB 1.130 33.170 32.500 -0.767 0.000 0.873 16 K HN 0.250 nan 8.250 nan 0.000 0.523 17 G N 1.228 109.765 108.800 -0.439 0.000 2.176 17 G HA2 -0.264 3.700 3.960 0.007 0.000 0.232 17 G HA3 -0.264 3.700 3.960 0.007 0.000 0.232 17 G C -0.227 174.595 174.900 -0.130 0.000 0.986 17 G CA 0.555 45.409 45.100 -0.409 0.000 0.643 17 G HN 0.357 nan 8.290 nan 0.000 0.522 18 Y N -1.851 118.423 120.300 -0.044 0.000 2.689 18 Y HA 0.706 5.260 4.550 0.007 0.000 0.333 18 Y C -0.153 175.799 175.900 0.087 0.000 1.208 18 Y CA -1.897 56.217 58.100 0.023 0.000 1.055 18 Y CB 0.674 39.053 38.460 -0.136 0.000 1.304 18 Y HN 1.134 nan 8.280 nan 0.000 0.455 19 C N 0.266 119.731 119.300 0.274 0.000 3.113 19 C HA 0.531 4.996 4.460 0.007 0.000 0.376 19 C C -1.155 173.971 174.990 0.226 0.000 1.077 19 C CA -0.816 58.373 59.018 0.285 0.000 1.253 19 C CB 1.246 29.131 27.740 0.243 0.000 1.637 19 C HN 1.199 nan 8.230 nan 0.000 0.535 20 Q N 1.897 121.904 119.800 0.345 0.000 2.293 20 Q HA 0.585 4.929 4.340 0.007 0.000 0.263 20 Q C -0.870 175.290 176.000 0.267 0.000 1.002 20 Q CA -0.063 55.977 55.803 0.395 0.000 0.910 20 Q CB 0.584 29.537 28.738 0.357 0.000 1.185 20 Q HN 0.792 nan 8.270 nan 0.000 0.401 21 I N 5.377 126.113 120.570 0.276 0.000 2.306 21 I HA 0.236 4.410 4.170 0.007 0.000 0.288 21 I C -0.144 176.077 176.117 0.173 0.000 1.036 21 I CA -0.496 60.905 61.300 0.168 0.000 1.221 21 I CB 0.969 39.026 38.000 0.095 0.000 1.385 21 I HN 0.389 nan 8.210 nan 0.000 0.472 22 K N 6.422 126.897 120.400 0.125 0.000 2.298 22 K HA 0.245 4.570 4.320 0.007 0.000 0.280 22 K C 0.265 176.919 176.600 0.089 0.000 1.032 22 K CA -0.537 55.820 56.287 0.117 0.000 0.958 22 K CB 0.556 33.104 32.500 0.081 0.000 0.978 22 K HN 0.409 nan 8.250 nan 0.000 0.472 23 K N 1.180 121.650 120.400 0.116 0.000 3.069 23 K HA -0.225 4.100 4.320 0.007 0.000 0.267 23 K C 0.838 177.459 176.600 0.035 0.000 1.082 23 K CA 0.353 56.696 56.287 0.094 0.000 0.782 23 K CB -1.240 31.303 32.500 0.071 0.000 1.230 23 K HN 0.695 nan 8.250 nan 0.000 0.488 24 I N -0.279 120.274 120.570 -0.028 0.000 2.439 24 I HA -0.090 4.084 4.170 0.007 0.000 0.251 24 I C 0.236 176.137 176.117 -0.359 0.000 1.139 24 I CA 1.045 62.198 61.300 -0.244 0.000 1.438 24 I CB 0.251 38.000 38.000 -0.419 0.000 1.085 24 I HN 0.059 nan 8.210 nan 0.000 0.427 25 F N 1.240 121.255 119.950 0.109 0.000 2.523 25 F HA 0.331 4.862 4.527 0.007 0.000 0.329 25 F C 0.016 175.869 175.800 0.088 0.000 1.061 25 F CA -1.247 56.808 58.000 0.093 0.000 0.967 25 F CB 0.701 39.750 39.000 0.081 0.000 1.218 25 F HN 0.016 nan 8.300 nan 0.000 0.480 26 D N -0.223 120.342 120.400 0.275 0.000 2.332 26 D HA 0.145 4.789 4.640 0.007 0.000 0.252 26 D C 0.540 176.962 176.300 0.203 0.000 1.050 26 D CA -0.579 53.544 54.000 0.205 0.000 0.970 26 D CB 0.493 41.382 40.800 0.148 0.000 1.141 26 D HN 0.394 nan 8.370 nan 0.000 0.485 27 F N 0.433 120.415 119.950 0.053 0.000 2.333 27 F HA -0.142 4.389 4.527 0.007 0.000 0.300 27 F C 2.267 178.064 175.800 -0.005 0.000 1.083 27 F CA 1.391 59.405 58.000 0.023 0.000 1.395 27 F CB -0.228 38.786 39.000 0.022 0.000 1.056 27 F HN 0.390 nan 8.300 nan 0.000 0.529 28 S N -0.101 115.566 115.700 -0.055 0.000 2.355 28 S HA -0.109 4.365 4.470 0.007 0.000 0.222 28 S C 2.392 176.878 174.600 -0.190 0.000 1.031 28 S CA 1.120 59.232 58.200 -0.147 0.000 0.993 28 S CB -0.727 62.454 63.200 -0.032 0.000 0.859 28 S HN 0.454 nan 8.310 nan 0.000 0.453 29 A N 2.302 125.051 122.820 -0.117 0.000 1.883 29 A HA -0.021 4.303 4.320 0.007 0.000 0.217 29 A C 2.101 179.463 177.584 -0.369 0.000 1.186 29 A CA 1.628 53.544 52.037 -0.203 0.000 0.624 29 A CB -0.863 18.100 19.000 -0.063 0.000 0.822 29 A HN 0.552 nan 8.150 nan 0.000 0.444 30 I N 0.043 120.435 120.570 -0.296 0.000 2.118 30 I HA -0.280 3.894 4.170 0.007 0.000 0.241 30 I C 2.300 178.177 176.117 -0.401 0.000 1.070 30 I CA 2.021 63.123 61.300 -0.330 0.000 1.327 30 I CB -1.378 36.528 38.000 -0.158 0.000 1.034 30 I HN 0.352 nan 8.210 nan 0.000 0.405 31 K N 0.071 120.158 120.400 -0.521 0.000 2.063 31 K HA -0.155 4.169 4.320 0.007 0.000 0.208 31 K C 2.025 178.439 176.600 -0.309 0.000 1.048 31 K CA 2.023 58.027 56.287 -0.472 0.000 0.928 31 K CB -0.338 31.817 32.500 -0.575 0.000 0.713 31 K HN 0.325 nan 8.250 nan 0.000 0.442 32 T N 1.301 115.692 114.554 -0.272 0.000 2.788 32 T HA -0.086 4.269 4.350 0.007 0.000 0.268 32 T C 1.823 176.428 174.700 -0.158 0.000 1.044 32 T CA 1.108 63.104 62.100 -0.172 0.000 1.139 32 T CB -0.182 68.623 68.868 -0.104 0.000 0.867 32 T HN 0.139 nan 8.240 nan 0.000 0.454 33 I N 0.907 121.306 120.570 -0.286 0.000 2.202 33 I HA -0.196 3.978 4.170 0.007 0.000 0.242 33 I C 2.813 178.742 176.117 -0.314 0.000 1.091 33 I CA 1.269 62.376 61.300 -0.322 0.000 1.368 33 I CB -0.467 37.198 38.000 -0.558 0.000 1.058 33 I HN 0.253 nan 8.210 nan 0.000 0.410 34 Q N 0.957 120.585 119.800 -0.286 0.000 2.045 34 Q HA -0.271 4.073 4.340 0.007 0.000 0.206 34 Q C 2.258 178.126 176.000 -0.220 0.000 0.991 34 Q CA 1.930 57.590 55.803 -0.238 0.000 0.851 34 Q CB -0.122 28.489 28.738 -0.212 0.000 0.911 34 Q HN 0.462 nan 8.270 nan 0.000 0.418 35 K N -0.421 119.853 120.400 -0.211 0.000 2.001 35 K HA -0.076 4.248 4.320 0.007 0.000 0.208 35 K C 2.289 178.752 176.600 -0.229 0.000 1.048 35 K CA 1.656 57.829 56.287 -0.190 0.000 0.932 35 K CB -0.196 32.206 32.500 -0.163 0.000 0.715 35 K HN 0.145 nan 8.250 nan 0.000 0.437 36 T N 2.097 116.479 114.554 -0.287 0.000 2.684 36 T HA -0.147 4.207 4.350 0.007 0.000 0.267 36 T C 1.885 176.345 174.700 -0.400 0.000 1.036 36 T CA 1.265 63.110 62.100 -0.425 0.000 1.148 36 T CB -0.248 68.166 68.868 -0.756 0.000 0.863 36 T HN 0.090 nan 8.240 nan 0.000 0.436 37 L N 0.522 121.516 121.223 -0.381 0.000 2.156 37 L HA -0.063 4.281 4.340 0.007 0.000 0.208 37 L C 2.475 179.203 176.870 -0.237 0.000 1.095 37 L CA 0.934 55.574 54.840 -0.333 0.000 0.770 37 L CB -0.425 41.404 42.059 -0.383 0.000 0.914 37 L HN 0.127 nan 8.230 nan 0.000 0.439 38 D N -0.233 120.039 120.400 -0.213 0.000 2.117 38 D HA -0.188 4.456 4.640 0.007 0.000 0.197 38 D C 2.297 178.505 176.300 -0.153 0.000 0.987 38 D CA 1.148 55.049 54.000 -0.165 0.000 0.829 38 D CB -0.022 40.690 40.800 -0.147 0.000 0.961 38 D HN 0.353 nan 8.370 nan 0.000 0.460 39 Q N 0.235 119.934 119.800 -0.169 0.000 2.020 39 Q HA -0.085 4.259 4.340 0.007 0.000 0.202 39 Q C 2.274 178.186 176.000 -0.146 0.000 0.982 39 Q CA 1.471 57.184 55.803 -0.150 0.000 0.838 39 Q CB -0.191 28.449 28.738 -0.162 0.000 0.899 39 Q HN 0.212 nan 8.270 nan 0.000 0.423 40 A N 1.719 124.433 122.820 -0.176 0.000 1.917 40 A HA -0.279 4.045 4.320 0.007 0.000 0.219 40 A C 2.038 179.548 177.584 -0.123 0.000 1.182 40 A CA 1.903 53.849 52.037 -0.153 0.000 0.633 40 A CB -0.560 18.332 19.000 -0.179 0.000 0.819 40 A HN 0.273 nan 8.150 nan 0.000 0.448 41 K N -0.965 119.355 120.400 -0.133 0.000 2.097 41 K HA -0.233 4.092 4.320 0.007 0.000 0.206 41 K C 2.214 178.753 176.600 -0.102 0.000 1.049 41 K CA 1.705 57.920 56.287 -0.120 0.000 0.933 41 K CB -0.144 32.277 32.500 -0.132 0.000 0.717 41 K HN 0.413 nan 8.250 nan 0.000 0.442 42 Q N 1.219 120.959 119.800 -0.099 0.000 2.170 42 Q HA -0.148 4.196 4.340 0.007 0.000 0.203 42 Q C 1.246 177.203 176.000 -0.072 0.000 0.976 42 Q CA 1.811 57.564 55.803 -0.083 0.000 0.858 42 Q CB 0.161 28.850 28.738 -0.082 0.000 0.907 42 Q HN 0.455 nan 8.270 nan 0.000 0.433 43 E N -0.365 119.791 120.200 -0.074 0.000 2.051 43 E HA -0.006 4.348 4.350 0.007 0.000 0.189 43 E C 0.488 177.056 176.600 -0.054 0.000 0.979 43 E CA 0.747 57.110 56.400 -0.061 0.000 0.803 43 E CB 0.062 29.725 29.700 -0.062 0.000 0.761 43 E HN 0.328 nan 8.360 nan 0.000 0.451 44 S N 0.182 115.847 115.700 -0.058 0.000 2.672 44 S HA 0.321 4.796 4.470 0.007 0.000 0.276 44 S C -0.227 174.341 174.600 -0.054 0.000 1.207 44 S CA -0.880 57.290 58.200 -0.051 0.000 1.002 44 S CB 1.546 64.718 63.200 -0.047 0.000 0.998 44 S HN -0.018 nan 8.310 nan 0.000 0.542 45 Q N 0.599 120.371 119.800 -0.047 0.000 2.333 45 Q HA 0.631 4.975 4.340 0.007 0.000 0.265 45 Q C -1.199 174.772 176.000 -0.047 0.000 0.989 45 Q CA -0.228 55.547 55.803 -0.046 0.000 0.842 45 Q CB 1.629 30.346 28.738 -0.036 0.000 1.262 45 Q HN 0.660 nan 8.270 nan 0.000 0.451 46 I N 0.835 121.377 120.570 -0.047 0.000 2.545 46 I HA 0.354 4.528 4.170 0.007 0.000 0.292 46 I C -0.250 175.875 176.117 0.013 0.000 1.040 46 I CA -0.517 60.761 61.300 -0.036 0.000 1.068 46 I CB 2.274 40.237 38.000 -0.061 0.000 1.251 46 I HN 0.458 nan 8.210 nan 0.000 0.424 47 S N 3.405 119.121 115.700 0.027 0.000 2.730 47 S HA 0.396 4.870 4.470 0.007 0.000 0.284 47 S C 0.591 175.238 174.600 0.079 0.000 1.153 47 S CA -0.480 57.749 58.200 0.049 0.000 0.995 47 S CB 1.338 64.535 63.200 -0.004 0.000 1.058 47 S HN 0.651 nan 8.310 nan 0.000 0.552 48 K N 0.317 120.708 120.400 -0.014 0.000 2.417 48 K HA 0.098 4.422 4.320 0.007 0.000 0.196 48 K C 1.494 177.982 176.600 -0.187 0.000 1.023 48 K CA 0.209 56.335 56.287 -0.268 0.000 1.122 48 K CB 0.075 32.444 32.500 -0.219 0.000 0.850 48 K HN 0.747 nan 8.250 nan 0.000 0.521 49 E N 0.013 120.161 120.200 -0.086 0.000 2.170 49 E HA -0.157 4.197 4.350 0.007 0.000 0.191 49 E C 1.757 178.326 176.600 -0.051 0.000 0.981 49 E CA 0.825 57.183 56.400 -0.071 0.000 0.830 49 E CB 0.119 29.815 29.700 -0.007 0.000 0.775 49 E HN -0.129 nan 8.360 nan 0.000 0.470 50 K N 0.882 121.296 120.400 0.022 0.000 2.228 50 K HA 0.045 4.369 4.320 0.007 0.000 0.202 50 K C 1.843 178.588 176.600 0.241 0.000 1.051 50 K CA 0.616 56.987 56.287 0.140 0.000 0.960 50 K CB -0.162 32.462 32.500 0.207 0.000 0.743 50 K HN 0.158 nan 8.250 nan 0.000 0.458 51 V N 0.008 120.044 119.914 0.204 0.000 2.591 51 V HA -0.146 3.978 4.120 0.007 0.000 0.249 51 V C 1.522 177.663 176.094 0.079 0.000 1.053 51 V CA 2.097 64.527 62.300 0.217 0.000 1.068 51 V CB -0.180 31.706 31.823 0.106 0.000 0.689 51 V HN 0.399 nan 8.190 nan 0.000 0.462 52 T N 0.745 115.302 114.554 0.005 0.000 2.737 52 T HA -0.082 4.273 4.350 0.007 0.000 0.265 52 T C 1.779 176.537 174.700 0.097 0.000 1.038 52 T CA 1.841 63.946 62.100 0.008 0.000 1.144 52 T CB -0.216 68.620 68.868 -0.053 0.000 0.866 52 T HN 0.395 nan 8.240 nan 0.000 0.434 53 L N 0.504 121.788 121.223 0.102 0.000 2.046 53 L HA -0.090 4.254 4.340 0.007 0.000 0.208 53 L C 2.657 179.854 176.870 0.546 0.000 1.077 53 L CA 1.404 56.407 54.840 0.273 0.000 0.747 53 L CB -0.577 41.573 42.059 0.151 0.000 0.896 53 L HN 0.211 nan 8.230 nan 0.000 0.432 54 K N 0.207 120.852 120.400 0.407 0.000 2.063 54 K HA -0.155 4.170 4.320 0.007 0.000 0.208 54 K C 1.413 178.176 176.600 0.273 0.000 1.048 54 K CA 1.204 57.712 56.287 0.367 0.000 0.928 54 K CB -0.137 32.407 32.500 0.074 0.000 0.713 54 K HN 0.116 nan 8.250 nan 0.000 0.442 55 L N -0.057 121.246 121.223 0.134 0.000 2.688 55 L HA 0.152 4.496 4.340 0.007 0.000 0.234 55 L C 0.812 177.813 176.870 0.218 0.000 1.192 55 L CA 0.622 55.474 54.840 0.020 0.000 0.984 55 L CB 0.262 42.270 42.059 -0.085 0.000 1.232 55 L HN 0.411 nan 8.230 nan 0.000 0.465 56 G N -1.324 107.712 108.800 0.394 0.000 2.131 56 G HA2 -0.113 3.851 3.960 0.007 0.000 0.223 56 G HA3 -0.113 3.851 3.960 0.007 0.000 0.223 56 G C 0.986 176.045 174.900 0.265 0.000 0.990 56 G CA -0.070 45.246 45.100 0.361 0.000 0.671 56 G HN 0.815 nan 8.290 nan 0.000 0.521 57 G N -0.880 108.098 108.800 0.297 0.000 2.153 57 G HA2 -0.250 3.714 3.960 0.007 0.000 0.252 57 G HA3 -0.250 3.714 3.960 0.007 0.000 0.252 57 G C 1.034 176.056 174.900 0.204 0.000 0.994 57 G CA 0.719 45.984 45.100 0.274 0.000 0.698 57 G HN 0.963 nan 8.290 nan 0.000 0.521 58 I N 0.713 121.400 120.570 0.195 0.000 2.676 58 I HA 0.045 4.219 4.170 0.007 0.000 0.259 58 I C 1.439 177.611 176.117 0.091 0.000 1.194 58 I CA 1.377 62.773 61.300 0.160 0.000 1.473 58 I CB -0.811 37.296 38.000 0.179 0.000 1.096 58 I HN 0.487 nan 8.210 nan 0.000 0.443 59 D N 1.976 122.414 120.400 0.063 0.000 2.746 59 D HA -0.193 4.451 4.640 0.007 0.000 0.236 59 D C -0.165 176.143 176.300 0.013 0.000 1.129 59 D CA 0.863 54.880 54.000 0.027 0.000 0.691 59 D CB -0.398 40.423 40.800 0.035 0.000 1.077 59 D HN 0.537 nan 8.370 nan 0.000 0.432 60 D N -0.713 119.688 120.400 0.002 0.000 2.501 60 D HA 0.146 4.790 4.640 0.007 0.000 0.224 60 D C 0.641 176.919 176.300 -0.037 0.000 1.202 60 D CA -0.441 53.550 54.000 -0.015 0.000 0.829 60 D CB -0.222 40.568 40.800 -0.016 0.000 1.023 60 D HN 0.156 nan 8.370 nan 0.000 0.499 61 I N 1.561 122.105 120.570 -0.043 0.000 2.517 61 I HA 0.135 4.309 4.170 0.007 0.000 0.285 61 I C 0.478 176.585 176.117 -0.017 0.000 1.106 61 I CA 0.147 61.412 61.300 -0.060 0.000 1.402 61 I CB 0.876 38.823 38.000 -0.089 0.000 1.399 61 I HN -0.137 nan 8.210 nan 0.000 0.535 62 D N 4.297 124.702 120.400 0.009 0.000 2.957 62 D HA 0.136 4.780 4.640 0.007 0.000 0.352 62 D C -0.029 176.344 176.300 0.122 0.000 1.352 62 D CA -0.147 53.902 54.000 0.081 0.000 0.831 62 D CB 0.312 41.153 40.800 0.069 0.000 1.147 62 D HN 0.591 nan 8.370 nan 0.000 0.467 63 T N -3.113 111.526 114.554 0.142 0.000 2.923 63 T HA 0.350 4.704 4.350 0.007 0.000 0.281 63 T C 0.951 175.744 174.700 0.154 0.000 0.995 63 T CA -0.641 61.559 62.100 0.167 0.000 0.985 63 T CB 2.047 71.080 68.868 0.274 0.000 1.114 63 T HN -0.066 nan 8.240 nan 0.000 0.548 64 N N -0.330 118.370 118.700 0.001 0.000 2.513 64 N HA 0.091 4.835 4.740 0.007 0.000 0.196 64 N C -0.454 174.835 175.510 -0.368 0.000 1.041 64 N CA 0.321 53.295 53.050 -0.126 0.000 0.916 64 N CB 0.434 38.835 38.487 -0.144 0.000 1.172 64 N HN 0.625 nan 8.380 nan 0.000 0.444 65 D N -0.407 119.795 120.400 -0.329 0.000 2.177 65 D HA 0.216 4.860 4.640 0.007 0.000 0.247 65 D C -0.884 175.150 176.300 -0.444 0.000 1.063 65 D CA 0.016 53.731 54.000 -0.475 0.000 0.867 65 D CB 1.237 41.889 40.800 -0.248 0.000 1.168 65 D HN 0.523 nan 8.370 nan 0.000 0.445 66 H N -1.253 117.739 119.070 -0.129 0.000 2.803 66 H HA 0.538 5.098 4.556 0.007 0.000 0.219 66 H C -1.089 173.903 175.328 -0.559 0.000 1.379 66 H CA -0.835 55.072 56.048 -0.235 0.000 1.415 66 H CB -0.003 29.753 29.762 -0.009 0.000 1.943 66 H HN 0.301 nan 8.280 nan 0.000 0.569 67 A N 1.714 124.205 122.820 -0.549 0.000 2.288 67 A HA 0.598 4.923 4.320 0.007 0.000 0.320 67 A C -1.279 176.022 177.584 -0.471 0.000 1.217 67 A CA -0.722 51.047 52.037 -0.447 0.000 0.840 67 A CB 0.445 19.297 19.000 -0.246 0.000 1.179 67 A HN 0.424 nan 8.150 nan 0.000 0.504 68 Y N 1.138 121.427 120.300 -0.018 0.000 2.320 68 Y HA 0.338 4.893 4.550 0.008 0.000 0.334 68 Y C 0.282 176.218 175.900 0.061 0.000 1.055 68 Y CA -0.624 57.488 58.100 0.020 0.000 1.143 68 Y CB 0.835 39.339 38.460 0.074 0.000 1.193 68 Y HN 0.819 nan 8.280 nan 0.000 0.477 69 D N 2.332 122.880 120.400 0.246 0.000 2.737 69 D HA -0.211 4.433 4.640 0.007 0.000 0.238 69 D C 0.663 177.051 176.300 0.147 0.000 1.157 69 D CA 0.645 54.769 54.000 0.207 0.000 0.694 69 D CB -0.844 40.072 40.800 0.192 0.000 1.021 69 D HN 0.676 nan 8.370 nan 0.000 0.420 70 L N -0.951 120.349 121.223 0.128 0.000 2.156 70 L HA -0.041 4.303 4.340 0.007 0.000 0.208 70 L C 1.445 178.333 176.870 0.030 0.000 1.095 70 L CA 0.838 55.706 54.840 0.046 0.000 0.770 70 L CB -0.009 42.044 42.059 -0.010 0.000 0.914 70 L HN 0.234 nan 8.230 nan 0.000 0.439 71 V N -3.961 116.018 119.914 0.109 0.000 2.960 71 V HA 0.443 4.567 4.120 0.007 0.000 0.315 71 V C -0.293 175.924 176.094 0.205 0.000 1.087 71 V CA -1.289 61.072 62.300 0.101 0.000 0.982 71 V CB 1.874 33.748 31.823 0.085 0.000 1.039 71 V HN -0.011 nan 8.190 nan 0.000 0.437 72 K N 0.734 121.234 120.400 0.166 0.000 2.117 72 K HA 0.335 4.659 4.320 0.007 0.000 0.240 72 K C 0.882 177.589 176.600 0.178 0.000 1.031 72 K CA 0.236 56.626 56.287 0.171 0.000 0.909 72 K CB 0.556 33.104 32.500 0.079 0.000 1.097 72 K HN 0.913 nan 8.250 nan 0.000 0.492 73 Y N 0.166 120.564 120.300 0.164 0.000 2.333 73 Y HA -0.212 4.343 4.550 0.007 0.000 0.290 73 Y C 1.388 177.340 175.900 0.087 0.000 1.144 73 Y CA 1.584 59.758 58.100 0.123 0.000 1.228 73 Y CB -0.495 38.039 38.460 0.122 0.000 0.985 73 Y HN 0.656 nan 8.280 nan 0.000 0.542 74 D N 0.038 119.927 120.400 -0.852 0.000 2.137 74 D HA -0.223 4.422 4.640 0.007 0.000 0.202 74 D C 1.887 178.091 176.300 -0.160 0.000 0.970 74 D CA 0.927 54.564 54.000 -0.604 0.000 0.837 74 D CB -1.267 39.118 40.800 -0.691 0.000 0.981 74 D HN 0.399 nan 8.370 nan 0.000 0.475 75 F N 1.978 121.829 119.950 -0.165 0.000 2.095 75 F HA -0.187 4.344 4.527 0.007 0.000 0.298 75 F C 2.087 177.898 175.800 0.018 0.000 1.104 75 F CA 1.237 59.224 58.000 -0.021 0.000 1.232 75 F CB -0.384 38.626 39.000 0.017 0.000 0.987 75 F HN -0.121 nan 8.300 nan 0.000 0.475 76 V N -0.601 119.185 119.914 -0.214 0.000 2.343 76 V HA -0.272 3.852 4.120 0.007 0.000 0.247 76 V C 2.686 178.327 176.094 -0.755 0.000 1.051 76 V CA 1.961 63.921 62.300 -0.566 0.000 1.036 76 V CB -1.116 30.627 31.823 -0.133 0.000 0.654 76 V HN 0.523 nan 8.190 nan 0.000 0.451 77 S N 0.240 115.742 115.700 -0.330 0.000 2.382 77 S HA -0.227 4.248 4.470 0.007 0.000 0.228 77 S C 2.341 176.802 174.600 -0.232 0.000 1.027 77 S CA 1.931 60.004 58.200 -0.212 0.000 0.991 77 S CB -0.500 62.675 63.200 -0.040 0.000 0.823 77 S HN 0.758 nan 8.310 nan 0.000 0.469 78 S N 0.615 116.179 115.700 -0.227 0.000 2.423 78 S HA -0.158 4.316 4.470 0.007 0.000 0.238 78 S C 1.365 175.952 174.600 -0.022 0.000 1.028 78 S CA 1.634 59.773 58.200 -0.101 0.000 1.000 78 S CB -0.707 62.464 63.200 -0.048 0.000 0.797 78 S HN 0.852 nan 8.310 nan 0.000 0.487 79 F N -2.426 117.441 119.950 -0.138 0.000 2.817 79 F HA 0.585 5.116 4.527 0.007 0.000 0.333 79 F C 1.371 177.236 175.800 0.108 0.000 1.085 79 F CA -0.717 57.260 58.000 -0.039 0.000 1.170 79 F CB 0.116 39.035 39.000 -0.136 0.000 1.066 79 F HN 0.083 nan 8.300 nan 0.000 0.564 80 I N 1.026 121.355 120.570 -0.400 0.000 2.927 80 I HA -0.008 4.166 4.170 0.007 0.000 0.268 80 I C 2.408 178.495 176.117 -0.049 0.000 1.153 80 I CA 0.919 62.126 61.300 -0.156 0.000 1.459 80 I CB -0.554 37.247 38.000 -0.332 0.000 1.149 80 I HN 0.364 nan 8.210 nan 0.000 0.443 81 Q N 1.557 121.309 119.800 -0.080 0.000 2.135 81 Q HA -0.233 4.111 4.340 0.007 0.000 0.204 81 Q C 1.639 177.631 176.000 -0.012 0.000 0.981 81 Q CA 2.033 57.817 55.803 -0.032 0.000 0.856 81 Q CB 0.011 28.735 28.738 -0.023 0.000 0.902 81 Q HN 0.643 nan 8.270 nan 0.000 0.425 82 E N -0.614 119.587 120.200 0.002 0.000 2.515 82 E HA -0.137 4.217 4.350 0.007 0.000 0.201 82 E C 1.012 177.603 176.600 -0.015 0.000 1.071 82 E CA 0.549 56.950 56.400 0.002 0.000 0.880 82 E CB 0.177 29.891 29.700 0.022 0.000 0.828 82 E HN 0.178 nan 8.360 nan 0.000 0.540 83 K N 0.396 120.785 120.400 -0.019 0.000 2.391 83 K HA 0.195 4.519 4.320 0.007 0.000 0.197 83 K C 1.935 178.489 176.600 -0.076 0.000 1.087 83 K CA -0.033 56.217 56.287 -0.061 0.000 1.012 83 K CB 0.257 32.713 32.500 -0.074 0.000 0.925 83 K HN 0.205 nan 8.250 nan 0.000 0.547 84 L N 1.133 122.327 121.223 -0.048 0.000 2.189 84 L HA -0.190 4.155 4.340 0.007 0.000 0.214 84 L C 2.470 179.304 176.870 -0.060 0.000 1.097 84 L CA 1.330 56.141 54.840 -0.049 0.000 0.764 84 L CB -0.803 41.247 42.059 -0.015 0.000 0.900 84 L HN 0.091 nan 8.230 nan 0.000 0.436 85 A N 0.412 123.200 122.820 -0.053 0.000 1.865 85 A HA -0.254 4.071 4.320 0.007 0.000 0.217 85 A C 2.213 179.772 177.584 -0.042 0.000 1.191 85 A CA 1.821 53.829 52.037 -0.049 0.000 0.623 85 A CB -0.787 18.180 19.000 -0.055 0.000 0.826 85 A HN 0.317 nan 8.150 nan 0.000 0.444 86 L N -0.152 121.031 121.223 -0.065 0.000 2.081 86 L HA -0.157 4.187 4.340 0.007 0.000 0.212 86 L C 2.246 179.038 176.870 -0.129 0.000 1.080 86 L CA 1.766 56.569 54.840 -0.062 0.000 0.754 86 L CB -0.495 41.499 42.059 -0.108 0.000 0.893 86 L HN 0.440 nan 8.230 nan 0.000 0.433 87 L N -1.266 119.821 121.223 -0.228 0.000 2.068 87 L HA -0.103 4.241 4.340 0.007 0.000 0.204 87 L C 2.291 179.005 176.870 -0.261 0.000 1.076 87 L CA 0.840 55.432 54.840 -0.413 0.000 0.753 87 L CB -0.878 40.895 42.059 -0.476 0.000 0.910 87 L HN 0.263 nan 8.230 nan 0.000 0.439 88 N N -0.073 118.549 118.700 -0.130 0.000 2.094 88 N HA -0.267 4.477 4.740 0.007 0.000 0.191 88 N C 1.721 177.206 175.510 -0.041 0.000 1.023 88 N CA 1.511 54.514 53.050 -0.078 0.000 0.857 88 N CB -0.492 37.973 38.487 -0.036 0.000 1.013 88 N HN 0.294 nan 8.380 nan 0.000 0.426 89 Y N 1.520 121.730 120.300 -0.149 0.000 2.109 89 Y HA -0.005 4.549 4.550 0.007 0.000 0.285 89 Y C 2.250 178.072 175.900 -0.130 0.000 1.131 89 Y CA 1.054 59.081 58.100 -0.121 0.000 1.121 89 Y CB -0.739 37.660 38.460 -0.103 0.000 0.987 89 Y HN -0.026 nan 8.280 nan 0.000 0.495 90 I N -0.068 120.313 120.570 -0.316 0.000 2.315 90 I HA -0.358 3.817 4.170 0.007 0.000 0.251 90 I C 2.081 177.965 176.117 -0.388 0.000 1.125 90 I CA 2.233 63.293 61.300 -0.400 0.000 1.392 90 I CB -0.517 37.273 38.000 -0.350 0.000 1.065 90 I HN 0.457 nan 8.210 nan 0.000 0.424 91 T N -3.382 110.946 114.554 -0.376 0.000 3.001 91 T HA 0.287 4.641 4.350 0.007 0.000 0.251 91 T C 1.513 176.074 174.700 -0.231 0.000 1.040 91 T CA 0.418 62.300 62.100 -0.365 0.000 0.985 91 T CB 0.683 69.305 68.868 -0.410 0.000 1.011 91 T HN 0.455 nan 8.240 nan 0.000 0.509 92 G N 1.906 110.592 108.800 -0.190 0.000 2.179 92 G HA2 -0.224 3.740 3.960 0.007 0.000 0.257 92 G HA3 -0.224 3.740 3.960 0.007 0.000 0.257 92 G C 0.031 174.838 174.900 -0.154 0.000 1.010 92 G CA 0.466 45.493 45.100 -0.122 0.000 0.736 92 G HN 0.614 nan 8.290 nan 0.000 0.513 93 K N -0.872 119.394 120.400 -0.223 0.000 2.316 93 K HA 0.519 4.843 4.320 0.007 0.000 0.234 93 K C -0.527 176.002 176.600 -0.117 0.000 1.054 93 K CA -1.204 54.939 56.287 -0.240 0.000 0.879 93 K CB 1.021 33.200 32.500 -0.534 0.000 1.252 93 K HN 0.088 nan 8.250 nan 0.000 0.471 94 N N 1.248 119.917 118.700 -0.051 0.000 2.626 94 N HA 0.269 5.013 4.740 0.007 0.000 0.249 94 N C -1.298 174.265 175.510 0.088 0.000 1.021 94 N CA -0.244 52.812 53.050 0.009 0.000 0.886 94 N CB 0.111 38.597 38.487 -0.001 0.000 1.149 94 N HN 0.377 nan 8.380 nan 0.000 0.517 95 L N 2.678 123.947 121.223 0.077 0.000 2.349 95 L HA 0.444 4.788 4.340 0.007 0.000 0.275 95 L C 0.296 177.249 176.870 0.139 0.000 1.115 95 L CA -0.164 54.757 54.840 0.134 0.000 0.820 95 L CB 0.894 43.031 42.059 0.130 0.000 1.135 95 L HN 0.322 nan 8.230 nan 0.000 0.445 96 M N 4.121 123.821 119.600 0.167 0.000 2.227 96 M HA 0.424 4.909 4.480 0.007 0.000 0.335 96 M C -0.408 175.979 176.300 0.144 0.000 1.053 96 M CA -0.523 54.864 55.300 0.146 0.000 0.973 96 M CB 2.127 34.815 32.600 0.146 0.000 1.623 96 M HN 0.400 nan 8.290 nan 0.000 0.434 97 I N 4.117 124.757 120.570 0.117 0.000 2.668 97 I HA -0.096 4.079 4.170 0.007 0.000 0.285 97 I C 0.565 176.773 176.117 0.151 0.000 1.168 97 I CA 0.327 61.695 61.300 0.114 0.000 1.424 97 I CB 0.439 38.496 38.000 0.095 0.000 1.377 97 I HN 0.780 nan 8.210 nan 0.000 0.560 98 M N 5.040 124.745 119.600 0.174 0.000 2.756 98 M HA 0.236 4.720 4.480 0.007 0.000 0.157 98 M C 0.364 176.836 176.300 0.287 0.000 1.614 98 M CA 0.524 55.986 55.300 0.270 0.000 1.662 98 M CB -0.379 32.485 32.600 0.440 0.000 0.832 98 M HN 0.562 nan 8.290 nan 0.000 0.677 99 H N 0.452 119.579 119.070 0.095 0.000 2.649 99 H HA 0.694 5.255 4.556 0.007 0.000 0.337 99 H C -1.248 174.097 175.328 0.027 0.000 1.282 99 H CA -0.788 55.304 56.048 0.074 0.000 1.333 99 H CB 0.213 30.014 29.762 0.066 0.000 1.787 99 H HN 0.432 nan 8.280 nan 0.000 0.632 100 N N -0.674 118.055 118.700 0.047 0.000 2.853 100 N HA 0.649 5.393 4.740 0.007 0.000 0.258 100 N C -1.827 173.686 175.510 0.004 0.000 1.444 100 N CA -0.733 52.251 53.050 -0.110 0.000 0.837 100 N CB 1.975 40.382 38.487 -0.134 0.000 1.489 100 N HN 0.961 nan 8.380 nan 0.000 0.529 101 A N -0.437 122.291 122.820 -0.152 0.000 2.574 101 A HA 0.676 5.000 4.320 0.007 0.000 0.297 101 A C -2.081 175.305 177.584 -0.329 0.000 1.062 101 A CA -0.658 51.259 52.037 -0.201 0.000 0.686 101 A CB 1.131 20.009 19.000 -0.203 0.000 1.285 101 A HN 0.785 nan 8.150 nan 0.000 0.403 102 L N 1.726 122.710 121.223 -0.398 0.000 2.305 102 L HA 0.913 5.257 4.340 0.007 0.000 0.284 102 L C -1.857 174.704 176.870 -0.515 0.000 1.013 102 L CA -0.322 54.373 54.840 -0.242 0.000 0.819 102 L CB 0.598 42.624 42.059 -0.055 0.000 1.227 102 L HN 0.501 nan 8.230 nan 0.000 0.417 103 F N 2.914 122.896 119.950 0.054 0.000 2.532 103 F HA 0.801 5.332 4.527 0.006 0.000 0.321 103 F C 0.242 176.047 175.800 0.007 0.000 1.089 103 F CA -0.405 57.618 58.000 0.038 0.000 0.926 103 F CB 2.325 41.407 39.000 0.138 0.000 1.168 103 F HN 0.580 nan 8.300 nan 0.000 0.459 104 S N 1.204 116.995 115.700 0.152 0.000 2.564 104 S HA 0.922 5.396 4.470 0.007 0.000 0.274 104 S C -1.173 173.451 174.600 0.039 0.000 1.124 104 S CA -0.808 57.426 58.200 0.057 0.000 0.869 104 S CB 1.703 64.881 63.200 -0.036 0.000 1.105 104 S HN 0.917 nan 8.310 nan 0.000 0.472 105 V N -1.032 118.893 119.914 0.018 0.000 2.876 105 V HA 0.736 4.860 4.120 0.007 0.000 0.312 105 V C -0.648 175.409 176.094 -0.061 0.000 1.085 105 V CA -0.891 61.397 62.300 -0.019 0.000 0.945 105 V CB 1.320 33.166 31.823 0.038 0.000 1.017 105 V HN 1.016 nan 8.190 nan 0.000 0.428 106 E N 2.967 123.053 120.200 -0.190 0.000 2.280 106 E HA 0.492 4.846 4.350 0.007 0.000 0.261 106 E C -2.624 173.992 176.600 0.027 0.000 1.088 106 E CA -2.147 54.166 56.400 -0.144 0.000 0.915 106 E CB 1.288 30.811 29.700 -0.296 0.000 1.141 106 E HN 0.599 nan 8.360 nan 0.000 0.433 107 P HA -0.045 nan 4.420 nan 0.000 0.266 107 P C -0.943 176.509 177.300 0.253 0.000 1.195 107 P CA 0.301 63.493 63.100 0.153 0.000 0.768 107 P CB 0.293 32.064 31.700 0.118 0.000 0.838 108 N N -0.110 118.692 118.700 0.169 0.000 2.758 108 N HA -0.197 4.547 4.740 0.007 0.000 0.248 108 N C -0.732 174.798 175.510 0.032 0.000 1.076 108 N CA 1.069 54.170 53.050 0.086 0.000 0.696 108 N CB -2.036 36.466 38.487 0.026 0.000 0.979 108 N HN 0.628 nan 8.380 nan 0.000 0.550 109 H N -0.522 118.546 119.070 -0.003 0.000 2.690 109 H HA 0.334 4.894 4.556 0.007 0.000 0.368 109 H C 1.043 176.349 175.328 -0.037 0.000 1.150 109 H CA -0.682 55.358 56.048 -0.013 0.000 1.174 109 H CB 1.329 31.092 29.762 0.002 0.000 1.684 109 H HN -0.115 nan 8.280 nan 0.000 0.538 110 K N 1.680 122.103 120.400 0.038 0.000 2.288 110 K HA 0.050 4.374 4.320 0.007 0.000 0.201 110 K C 1.056 177.620 176.600 -0.059 0.000 1.048 110 K CA 0.660 56.922 56.287 -0.043 0.000 0.956 110 K CB 0.060 32.517 32.500 -0.072 0.000 0.746 110 K HN 0.895 nan 8.250 nan 0.000 0.461 111 G N 1.761 110.564 108.800 0.005 0.000 2.566 111 G HA2 -0.326 3.638 3.960 0.007 0.000 0.280 111 G HA3 -0.326 3.638 3.960 0.007 0.000 0.280 111 G C -0.226 174.612 174.900 -0.104 0.000 1.225 111 G CA -0.270 44.812 45.100 -0.030 0.000 0.966 111 G HN 0.171 nan 8.290 nan 0.000 0.560 112 L N 3.319 124.433 121.223 -0.182 0.000 2.397 112 L HA 0.395 4.739 4.340 0.007 0.000 0.271 112 L C -1.261 175.450 176.870 -0.265 0.000 1.148 112 L CA -1.587 53.099 54.840 -0.255 0.000 0.825 112 L CB 1.047 42.897 42.059 -0.349 0.000 1.117 112 L HN 0.473 nan 8.230 nan 0.000 0.456 113 P HA 0.025 nan 4.420 nan 0.000 0.279 113 P C -1.025 176.189 177.300 -0.144 0.000 1.276 113 P CA -0.762 62.212 63.100 -0.210 0.000 0.801 113 P CB 0.460 32.096 31.700 -0.107 0.000 1.127 114 W N 1.263 122.492 121.300 -0.118 0.000 2.257 114 W HA 0.094 4.758 4.660 0.007 0.000 0.337 114 W C 1.340 177.800 176.519 -0.098 0.000 1.321 114 W CA 1.052 58.296 57.345 -0.169 0.000 1.267 114 W CB -0.027 29.329 29.460 -0.172 0.000 1.187 114 W HN 0.470 nan 8.180 nan 0.000 0.565 115 H N -0.089 118.934 119.070 -0.077 0.000 2.917 115 H HA 0.546 5.106 4.556 0.007 0.000 0.299 115 H C -1.333 173.884 175.328 -0.184 0.000 1.418 115 H CA -0.990 54.926 56.048 -0.219 0.000 1.138 115 H CB 0.253 29.836 29.762 -0.299 0.000 1.830 115 H HN 0.343 nan 8.280 nan 0.000 0.514 116 V N -2.464 117.349 119.914 -0.167 0.000 3.181 116 V HA 0.716 4.840 4.120 0.007 0.000 0.314 116 V C 1.247 177.398 176.094 0.095 0.000 1.173 116 V CA -0.440 61.872 62.300 0.020 0.000 1.052 116 V CB 1.258 33.182 31.823 0.169 0.000 1.123 116 V HN 1.026 nan 8.190 nan 0.000 0.454 117 G N -0.756 108.195 108.800 0.252 0.000 3.028 117 G HA2 -0.002 3.962 3.960 0.007 0.000 0.205 117 G HA3 -0.002 3.962 3.960 0.007 0.000 0.205 117 G C 0.945 175.936 174.900 0.153 0.000 1.182 117 G CA 0.765 46.082 45.100 0.361 0.000 0.860 117 G HN 0.832 nan 8.290 nan 0.000 0.507 118 V N 0.630 120.320 119.914 -0.375 0.000 2.720 118 V HA -0.014 4.110 4.120 0.007 0.000 0.256 118 V C 2.615 178.555 176.094 -0.258 0.000 1.082 118 V CA 2.347 64.259 62.300 -0.647 0.000 1.101 118 V CB -0.228 30.893 31.823 -1.170 0.000 0.693 118 V HN 0.378 nan 8.190 nan 0.000 0.479 119 G N -1.012 107.656 108.800 -0.220 0.000 2.404 119 G HA2 -0.163 3.801 3.960 0.007 0.000 0.213 119 G HA3 -0.163 3.801 3.960 0.007 0.000 0.213 119 G C 1.754 176.558 174.900 -0.160 0.000 1.189 119 G CA 0.878 45.911 45.100 -0.111 0.000 0.796 119 G HN 0.540 nan 8.290 nan 0.000 0.532 120 S N 0.806 116.446 115.700 -0.100 0.000 2.383 120 S HA -0.056 4.418 4.470 0.007 0.000 0.229 120 S C 1.216 175.531 174.600 -0.476 0.000 1.030 120 S CA 0.930 58.977 58.200 -0.255 0.000 1.002 120 S CB -0.307 62.717 63.200 -0.294 0.000 0.829 120 S HN 0.306 nan 8.310 nan 0.000 0.467 121 F N 1.666 121.536 119.950 -0.132 0.000 2.837 121 F HA 0.279 4.810 4.527 0.006 0.000 0.298 121 F C 1.830 177.430 175.800 -0.334 0.000 1.161 121 F CA -0.505 57.309 58.000 -0.310 0.000 1.353 121 F CB -0.354 38.542 39.000 -0.174 0.000 0.951 121 F HN 0.119 nan 8.300 nan 0.000 0.508 122 S N 0.471 116.056 115.700 -0.191 0.000 2.383 122 S HA -0.281 4.193 4.470 0.007 0.000 0.229 122 S C 1.686 176.302 174.600 0.027 0.000 1.030 122 S CA 1.370 59.569 58.200 -0.001 0.000 1.002 122 S CB -1.097 62.016 63.200 -0.146 0.000 0.829 122 S HN 0.529 nan 8.310 nan 0.000 0.467 123 F N 3.153 123.107 119.950 0.007 0.000 2.804 123 F HA 0.387 4.918 4.527 0.006 0.000 0.303 123 F C 0.773 176.606 175.800 0.054 0.000 1.154 123 F CA -0.260 57.745 58.000 0.009 0.000 1.401 123 F CB -1.332 37.618 39.000 -0.083 0.000 1.106 123 F HN 0.228 nan 8.300 nan 0.000 0.568 124 T N -1.992 112.484 114.554 -0.131 0.000 2.950 124 T HA 0.395 4.749 4.350 0.007 0.000 0.288 124 T C -0.424 174.305 174.700 0.049 0.000 1.035 124 T CA -1.123 60.975 62.100 -0.004 0.000 1.028 124 T CB 1.723 70.560 68.868 -0.052 0.000 1.109 124 T HN 0.123 nan 8.240 nan 0.000 0.514 125 K N 1.536 121.962 120.400 0.043 0.000 2.416 125 K HA 0.154 4.478 4.320 0.007 0.000 0.283 125 K C 1.341 177.950 176.600 0.014 0.000 1.037 125 K CA -0.137 56.175 56.287 0.042 0.000 0.995 125 K CB 0.480 32.993 32.500 0.023 0.000 0.938 125 K HN 0.689 nan 8.250 nan 0.000 0.475 126 T N 2.086 116.658 114.554 0.029 0.000 2.649 126 T HA -0.216 4.138 4.350 0.007 0.000 0.268 126 T C 1.492 176.143 174.700 -0.081 0.000 1.036 126 T CA 1.914 63.961 62.100 -0.088 0.000 1.157 126 T CB -0.077 68.779 68.868 -0.020 0.000 0.861 126 T HN 0.718 nan 8.240 nan 0.000 0.445 127 E N 1.100 121.301 120.200 0.002 0.000 2.481 127 E HA 0.009 4.363 4.350 0.007 0.000 0.195 127 E C -0.203 176.448 176.600 0.085 0.000 1.047 127 E CA 0.257 56.687 56.400 0.050 0.000 0.867 127 E CB -0.049 29.670 29.700 0.032 0.000 0.858 127 E HN 0.374 nan 8.360 nan 0.000 0.513 128 D N 0.863 121.292 120.400 0.047 0.000 2.312 128 D HA 0.214 4.858 4.640 0.007 0.000 0.248 128 D C -0.576 175.749 176.300 0.043 0.000 1.086 128 D CA -0.593 53.453 54.000 0.076 0.000 0.948 128 D CB 0.590 41.425 40.800 0.058 0.000 1.162 128 D HN -0.047 nan 8.370 nan 0.000 0.446 129 F N 0.465 120.383 119.950 -0.053 0.000 2.450 129 F HA 0.449 4.980 4.527 0.006 0.000 0.339 129 F C 0.728 176.367 175.800 -0.268 0.000 1.146 129 F CA 0.384 58.310 58.000 -0.124 0.000 1.267 129 F CB 0.837 39.820 39.000 -0.029 0.000 1.178 129 F HN 0.248 nan 8.300 nan 0.000 0.585 130 G N 2.137 110.055 108.800 -1.469 0.000 2.752 130 G HA2 0.698 4.662 3.960 0.007 0.000 0.298 130 G HA3 0.698 4.662 3.960 0.007 0.000 0.298 130 G C -2.233 171.729 174.900 -1.563 0.000 1.434 130 G CA -0.148 44.099 45.100 -1.422 0.000 1.004 130 G HN 1.057 nan 8.290 nan 0.000 0.560 131 A N 0.564 122.880 122.820 -0.839 0.000 2.588 131 A HA 0.974 5.298 4.320 0.007 0.000 0.290 131 A C -0.516 176.848 177.584 -0.367 0.000 1.136 131 A CA -0.553 51.066 52.037 -0.696 0.000 0.681 131 A CB 1.637 20.296 19.000 -0.567 0.000 1.282 131 A HN 1.441 nan 8.150 nan 0.000 0.421 132 S N -0.649 114.629 115.700 -0.705 0.000 2.564 132 S HA 0.704 5.178 4.470 0.007 0.000 0.274 132 S C -1.185 173.261 174.600 -0.257 0.000 1.124 132 S CA -0.340 57.563 58.200 -0.494 0.000 0.869 132 S CB 1.287 64.019 63.200 -0.780 0.000 1.105 132 S HN 0.562 nan 8.310 nan 0.000 0.472 133 I N 1.900 122.527 120.570 0.096 0.000 2.382 133 I HA 0.341 4.515 4.170 0.007 0.000 0.286 133 I C -1.297 175.062 176.117 0.402 0.000 1.002 133 I CA -0.413 61.093 61.300 0.344 0.000 1.135 133 I CB 1.272 39.501 38.000 0.380 0.000 1.288 133 I HN 0.654 nan 8.210 nan 0.000 0.448 134 W N 9.017 130.541 121.300 0.373 0.000 2.291 134 W HA 0.608 5.272 4.660 0.007 0.000 0.312 134 W C -1.084 175.599 176.519 0.273 0.000 1.061 134 W CA -0.569 56.976 57.345 0.333 0.000 1.296 134 W CB 0.789 30.503 29.460 0.425 0.000 1.223 134 W HN 0.281 nan 8.180 nan 0.000 0.421 135 I N 10.193 130.696 120.570 -0.112 0.000 2.337 135 I HA 0.238 4.412 4.170 0.007 0.000 0.285 135 I C -1.760 174.037 176.117 -0.534 0.000 1.041 135 I CA -2.222 58.976 61.300 -0.171 0.000 1.199 135 I CB 0.952 38.916 38.000 -0.060 0.000 1.370 135 I HN 0.158 nan 8.210 nan 0.000 0.470 136 P HA 0.099 nan 4.420 nan 0.000 0.271 136 P C 0.196 177.306 177.300 -0.317 0.000 1.220 136 P CA 0.008 62.670 63.100 -0.730 0.000 0.768 136 P CB 1.165 32.488 31.700 -0.627 0.000 0.848 137 L N 1.588 122.651 121.223 -0.267 0.000 2.667 137 L HA 0.310 4.654 4.340 0.007 0.000 0.232 137 L C 0.337 177.104 176.870 -0.173 0.000 1.138 137 L CA 0.416 55.146 54.840 -0.182 0.000 0.921 137 L CB -0.049 41.901 42.059 -0.181 0.000 1.180 137 L HN 0.266 nan 8.230 nan 0.000 0.487 138 D N 0.380 120.652 120.400 -0.213 0.000 2.947 138 D HA 0.133 4.777 4.640 0.007 0.000 0.224 138 D C -0.803 175.414 176.300 -0.139 0.000 1.230 138 D CA -0.576 53.216 54.000 -0.347 0.000 0.871 138 D CB 2.611 42.962 40.800 -0.748 0.000 1.671 138 D HN -0.120 nan 8.370 nan 0.000 0.507 139 K N 1.885 122.334 120.400 0.083 0.000 2.484 139 K HA 0.054 4.378 4.320 0.007 0.000 0.280 139 K C -0.310 176.490 176.600 0.334 0.000 1.013 139 K CA -0.021 56.418 56.287 0.254 0.000 1.029 139 K CB 0.452 33.113 32.500 0.268 0.000 0.902 139 K HN 0.299 nan 8.250 nan 0.000 0.481 140 I N 4.928 125.683 120.570 0.309 0.000 2.330 140 I HA 0.117 4.291 4.170 0.007 0.000 0.289 140 I C 0.598 176.888 176.117 0.288 0.000 1.001 140 I CA -0.336 61.164 61.300 0.332 0.000 1.193 140 I CB 0.414 38.678 38.000 0.440 0.000 1.345 140 I HN 0.698 nan 8.210 nan 0.000 0.461 141 T N 2.272 116.967 114.554 0.235 0.000 2.942 141 T HA 0.377 4.731 4.350 0.007 0.000 0.289 141 T C 0.920 175.713 174.700 0.156 0.000 1.044 141 T CA -0.746 61.463 62.100 0.182 0.000 1.023 141 T CB 2.606 71.573 68.868 0.165 0.000 1.123 141 T HN 0.479 nan 8.240 nan 0.000 0.512 142 K N 0.298 120.767 120.400 0.114 0.000 2.147 142 K HA -0.107 4.218 4.320 0.007 0.000 0.205 142 K C 1.390 178.021 176.600 0.052 0.000 1.049 142 K CA 1.669 58.003 56.287 0.079 0.000 0.936 142 K CB -0.238 32.297 32.500 0.058 0.000 0.722 142 K HN 0.721 nan 8.250 nan 0.000 0.446 143 E N -1.201 119.031 120.200 0.053 0.000 2.299 143 E HA -0.018 4.336 4.350 0.007 0.000 0.193 143 E C 1.482 177.973 176.600 -0.181 0.000 0.998 143 E CA 0.818 57.184 56.400 -0.056 0.000 0.851 143 E CB 0.110 29.774 29.700 -0.060 0.000 0.795 143 E HN 0.382 nan 8.360 nan 0.000 0.492 144 H N -0.756 118.332 119.070 0.030 0.000 3.058 144 H HA 0.336 4.896 4.556 0.007 0.000 0.258 144 H C 0.522 175.883 175.328 0.056 0.000 1.015 144 H CA 0.295 56.360 56.048 0.028 0.000 1.210 144 H CB 0.710 30.472 29.762 -0.000 0.000 1.481 144 H HN -0.051 nan 8.280 nan 0.000 0.492 145 R N -0.497 120.105 120.500 0.170 0.000 3.772 145 R HA -0.292 4.052 4.340 0.007 0.000 0.480 145 R C 1.259 177.655 176.300 0.161 0.000 0.241 145 R CA 1.455 57.636 56.100 0.135 0.000 1.508 145 R CB -1.627 28.711 30.300 0.063 0.000 0.956 145 R HN 0.528 nan 8.270 nan 0.000 0.583 146 G N -0.500 108.364 108.800 0.107 0.000 2.162 146 G HA2 -0.231 3.734 3.960 0.007 0.000 0.260 146 G HA3 -0.231 3.734 3.960 0.007 0.000 0.260 146 G C 0.451 175.434 174.900 0.138 0.000 0.976 146 G CA 1.209 46.379 45.100 0.116 0.000 0.655 146 G HN 0.903 nan 8.290 nan 0.000 0.533 147 G N -0.929 107.945 108.800 0.122 0.000 3.086 147 G HA2 0.660 4.625 3.960 0.007 0.000 0.159 147 G HA3 0.660 4.625 3.960 0.007 0.000 0.159 147 G C 0.249 175.069 174.900 -0.134 0.000 1.654 147 G CA 0.075 45.260 45.100 0.142 0.000 1.078 147 G HN 0.467 nan 8.290 nan 0.000 0.558 148 M N -0.717 118.675 119.600 -0.347 0.000 2.593 148 M HA 0.381 4.866 4.480 0.007 0.000 0.290 148 M C -1.320 174.605 176.300 -0.626 0.000 1.244 148 M CA -0.420 54.536 55.300 -0.573 0.000 0.857 148 M CB 2.956 34.992 32.600 -0.941 0.000 1.738 148 M HN 0.396 nan 8.290 nan 0.000 0.461 149 Q N 1.093 120.477 119.800 -0.694 0.000 2.342 149 Q HA 0.657 5.001 4.340 0.007 0.000 0.267 149 Q C -1.992 173.684 176.000 -0.541 0.000 1.038 149 Q CA -0.681 54.678 55.803 -0.740 0.000 0.832 149 Q CB 2.747 31.131 28.738 -0.591 0.000 1.323 149 Q HN 0.547 nan 8.270 nan 0.000 0.448 150 Y N -1.875 118.348 120.300 -0.129 0.000 2.571 150 Y HA 0.761 5.315 4.550 0.007 0.000 0.341 150 Y C -1.016 174.950 175.900 0.110 0.000 1.076 150 Y CA -1.312 56.698 58.100 -0.149 0.000 1.029 150 Y CB 0.919 38.973 38.460 -0.676 0.000 1.308 150 Y HN 0.237 nan 8.280 nan 0.000 0.461 151 V N 1.556 121.695 119.914 0.375 0.000 2.540 151 V HA 0.441 4.565 4.120 0.007 0.000 0.302 151 V C 0.037 176.452 176.094 0.535 0.000 1.035 151 V CA -0.925 61.604 62.300 0.382 0.000 0.873 151 V CB 1.845 33.749 31.823 0.136 0.000 0.992 151 V HN 0.928 nan 8.190 nan 0.000 0.428 152 S N 2.800 118.791 115.700 0.485 0.000 2.546 152 S HA -0.015 4.459 4.470 0.007 0.000 0.290 152 S C 1.656 176.404 174.600 0.247 0.000 1.290 152 S CA 0.356 58.732 58.200 0.294 0.000 1.069 152 S CB 0.755 64.025 63.200 0.117 0.000 0.846 152 S HN 1.121 nan 8.310 nan 0.000 0.495 153 T N 2.901 117.576 114.554 0.203 0.000 2.946 153 T HA -0.121 4.233 4.350 0.007 0.000 0.271 153 T C 1.583 176.351 174.700 0.113 0.000 1.104 153 T CA 1.245 63.461 62.100 0.193 0.000 1.114 153 T CB -0.231 68.728 68.868 0.152 0.000 0.867 153 T HN 0.709 nan 8.240 nan 0.000 0.513 154 K N 0.800 121.240 120.400 0.066 0.000 2.026 154 K HA 0.007 4.331 4.320 0.007 0.000 0.208 154 K C 2.154 178.786 176.600 0.052 0.000 1.048 154 K CA 1.532 57.838 56.287 0.032 0.000 0.929 154 K CB -0.284 32.221 32.500 0.007 0.000 0.713 154 K HN 0.439 nan 8.250 nan 0.000 0.439 155 I N -0.811 119.818 120.570 0.098 0.000 2.406 155 I HA -0.121 4.053 4.170 0.007 0.000 0.249 155 I C 0.515 176.739 176.117 0.177 0.000 1.122 155 I CA 0.492 61.858 61.300 0.110 0.000 1.431 155 I CB 0.270 38.343 38.000 0.122 0.000 1.087 155 I HN 0.005 nan 8.210 nan 0.000 0.424 156 F N 2.916 122.909 119.950 0.073 0.000 2.902 156 F HA 0.423 4.954 4.527 0.007 0.000 0.368 156 F C -2.857 173.047 175.800 0.172 0.000 1.202 156 F CA -2.747 55.322 58.000 0.115 0.000 1.109 156 F CB 1.125 40.179 39.000 0.089 0.000 1.418 156 F HN -0.252 nan 8.300 nan 0.000 0.527 157 P HA 0.257 nan 4.420 nan 0.000 0.266 157 P C 0.868 178.268 177.300 0.166 0.000 1.586 157 P CA 0.052 63.217 63.100 0.107 0.000 1.088 157 P CB 0.974 32.677 31.700 0.005 0.000 1.584 158 G N 2.713 111.731 108.800 0.362 0.000 2.498 158 G HA2 -0.280 3.684 3.960 0.007 0.000 0.219 158 G HA3 -0.280 3.684 3.960 0.007 0.000 0.219 158 G C 1.316 176.416 174.900 0.334 0.000 1.119 158 G CA 0.294 45.669 45.100 0.457 0.000 0.766 158 G HN 0.442 nan 8.290 nan 0.000 0.552 159 Q N 0.138 120.009 119.800 0.117 0.000 2.156 159 Q HA -0.261 4.083 4.340 0.007 0.000 0.211 159 Q C 2.156 178.265 176.000 0.182 0.000 0.995 159 Q CA 2.237 58.020 55.803 -0.032 0.000 0.877 159 Q CB -0.441 27.993 28.738 -0.507 0.000 0.920 159 Q HN 0.696 nan 8.270 nan 0.000 0.416 160 F N -1.586 118.431 119.950 0.111 0.000 2.269 160 F HA -0.188 4.342 4.527 0.006 0.000 0.301 160 F C 1.802 177.779 175.800 0.296 0.000 1.082 160 F CA 1.034 59.105 58.000 0.119 0.000 1.360 160 F CB -0.884 38.097 39.000 -0.031 0.000 1.041 160 F HN 0.105 nan 8.300 nan 0.000 0.512 161 Y N -0.468 119.372 120.300 -0.767 0.000 2.274 161 Y HA -0.287 4.266 4.550 0.006 0.000 0.290 161 Y C 2.141 178.068 175.900 0.044 0.000 1.145 161 Y CA 1.092 58.912 58.100 -0.466 0.000 1.203 161 Y CB -0.353 37.903 38.460 -0.339 0.000 0.984 161 Y HN 0.111 nan 8.280 nan 0.000 0.533 162 Y N -1.423 118.997 120.300 0.201 0.000 2.165 162 Y HA -0.326 4.227 4.550 0.006 0.000 0.286 162 Y C 2.826 178.879 175.900 0.255 0.000 1.155 162 Y CA 1.489 59.725 58.100 0.226 0.000 1.164 162 Y CB -0.441 38.141 38.460 0.202 0.000 0.978 162 Y HN -0.007 nan 8.280 nan 0.000 0.513 163 S N -0.709 115.215 115.700 0.374 0.000 2.371 163 S HA -0.145 4.329 4.470 0.007 0.000 0.224 163 S C 2.176 176.930 174.600 0.257 0.000 1.029 163 S CA 1.063 59.427 58.200 0.274 0.000 0.978 163 S CB -0.501 62.840 63.200 0.234 0.000 0.833 163 S HN 0.177 nan 8.310 nan 0.000 0.466 164 V N 1.308 121.420 119.914 0.331 0.000 2.287 164 V HA -0.201 3.924 4.120 0.007 0.000 0.248 164 V C 1.823 178.113 176.094 0.326 0.000 1.053 164 V CA 2.072 64.584 62.300 0.353 0.000 1.027 164 V CB -0.715 31.393 31.823 0.474 0.000 0.646 164 V HN 0.555 nan 8.190 nan 0.000 0.447 165 F N 1.282 121.327 119.950 0.158 0.000 2.069 165 F HA -0.246 4.286 4.527 0.008 0.000 0.298 165 F C 2.337 178.083 175.800 -0.090 0.000 1.113 165 F CA 2.173 60.104 58.000 -0.114 0.000 1.214 165 F CB -0.232 38.626 39.000 -0.236 0.000 0.978 165 F HN 0.213 nan 8.300 nan 0.000 0.474 166 D N 0.689 121.058 120.400 -0.053 0.000 2.149 166 D HA -0.202 4.442 4.640 0.007 0.000 0.198 166 D C 2.375 178.578 176.300 -0.161 0.000 0.990 166 D CA 1.404 55.314 54.000 -0.149 0.000 0.839 166 D CB -0.581 40.241 40.800 0.038 0.000 0.948 166 D HN 0.347 nan 8.370 nan 0.000 0.460 167 L N -0.142 121.055 121.223 -0.044 0.000 2.083 167 L HA -0.220 4.125 4.340 0.007 0.000 0.209 167 L C 2.411 179.229 176.870 -0.087 0.000 1.083 167 L CA 1.160 55.985 54.840 -0.026 0.000 0.752 167 L CB -0.369 41.724 42.059 0.057 0.000 0.899 167 L HN 0.147 nan 8.230 nan 0.000 0.433 168 H N -0.052 118.872 119.070 -0.243 0.000 2.326 168 H HA -0.147 4.413 4.556 0.007 0.000 0.301 168 H C 2.221 177.269 175.328 -0.466 0.000 1.081 168 H CA 1.588 57.446 56.048 -0.315 0.000 1.334 168 H CB -0.026 29.491 29.762 -0.408 0.000 1.385 168 H HN 0.124 nan 8.280 nan 0.000 0.504 169 L N 0.372 121.172 121.223 -0.704 0.000 2.012 169 L HA -0.220 4.124 4.340 0.007 0.000 0.210 169 L C 2.426 179.012 176.870 -0.473 0.000 1.073 169 L CA 1.762 56.148 54.840 -0.757 0.000 0.748 169 L CB -0.344 41.230 42.059 -0.808 0.000 0.891 169 L HN 0.360 nan 8.230 nan 0.000 0.431 170 K N -0.465 119.748 120.400 -0.311 0.000 2.152 170 K HA -0.242 4.082 4.320 0.007 0.000 0.206 170 K C 1.756 178.269 176.600 -0.144 0.000 1.048 170 K CA 1.771 57.953 56.287 -0.174 0.000 0.933 170 K CB -0.213 32.225 32.500 -0.104 0.000 0.721 170 K HN 0.285 nan 8.250 nan 0.000 0.447 171 N N 1.009 119.591 118.700 -0.196 0.000 2.171 171 N HA -0.120 4.625 4.740 0.007 0.000 0.184 171 N C 1.432 176.911 175.510 -0.052 0.000 1.021 171 N CA 1.124 54.102 53.050 -0.121 0.000 0.854 171 N CB 0.011 38.400 38.487 -0.163 0.000 0.994 171 N HN 0.066 nan 8.380 nan 0.000 0.426 172 N N 0.926 119.460 118.700 -0.277 0.000 2.036 172 N HA -0.190 4.554 4.740 0.007 0.000 0.199 172 N C 1.591 177.130 175.510 0.048 0.000 1.036 172 N CA 1.328 54.264 53.050 -0.190 0.000 0.870 172 N CB -0.593 37.431 38.487 -0.772 0.000 1.055 172 N HN 0.382 nan 8.380 nan 0.000 0.436 173 I N 0.734 121.284 120.570 -0.034 0.000 2.657 173 I HA -0.213 3.961 4.170 0.007 0.000 0.261 173 I C 0.992 177.155 176.117 0.077 0.000 1.212 173 I CA 1.049 62.385 61.300 0.059 0.000 1.453 173 I CB -0.150 37.855 38.000 0.008 0.000 1.092 173 I HN 0.119 nan 8.210 nan 0.000 0.452 174 K N -0.165 120.280 120.400 0.075 0.000 2.520 174 K HA -0.034 4.290 4.320 0.007 0.000 0.205 174 K C 0.087 176.665 176.600 -0.037 0.000 1.035 174 K CA -0.276 56.033 56.287 0.037 0.000 1.188 174 K CB -0.023 32.510 32.500 0.055 0.000 0.894 174 K HN 0.208 nan 8.250 nan 0.000 0.497 175 W N 1.646 122.790 121.300 -0.260 0.000 2.161 175 W HA 0.133 4.797 4.660 0.006 0.000 0.344 175 W C -0.295 175.992 176.519 -0.386 0.000 1.262 175 W CA 0.245 57.218 57.345 -0.620 0.000 1.270 175 W CB 0.702 29.797 29.460 -0.608 0.000 1.126 175 W HN -0.070 nan 8.180 nan 0.000 0.598 176 D N 1.818 121.070 120.400 -1.913 0.000 2.661 176 D HA 0.103 4.747 4.640 0.007 0.000 0.228 176 D C 0.911 176.053 176.300 -1.931 0.000 1.183 176 D CA -0.386 52.676 54.000 -1.564 0.000 0.844 176 D CB 1.885 42.230 40.800 -0.758 0.000 1.555 176 D HN 0.467 nan 8.370 nan 0.000 0.453 177 E N 0.531 120.017 120.200 -1.189 0.000 2.049 177 E HA -0.186 4.168 4.350 0.007 0.000 0.198 177 E C 1.790 178.170 176.600 -0.367 0.000 1.007 177 E CA 1.754 57.797 56.400 -0.594 0.000 0.809 177 E CB -0.576 28.963 29.700 -0.270 0.000 0.749 177 E HN 0.572 nan 8.360 nan 0.000 0.450 178 S N 1.396 116.890 115.700 -0.343 0.000 2.423 178 S HA -0.224 4.250 4.470 0.007 0.000 0.238 178 S C 1.763 176.261 174.600 -0.171 0.000 1.028 178 S CA 1.139 59.215 58.200 -0.207 0.000 1.000 178 S CB -0.338 62.746 63.200 -0.194 0.000 0.797 178 S HN 0.262 nan 8.310 nan 0.000 0.487 179 Q N 1.262 120.885 119.800 -0.295 0.000 2.389 179 Q HA 0.315 4.659 4.340 0.007 0.000 0.204 179 Q C 1.457 177.513 176.000 0.093 0.000 0.944 179 Q CA 0.643 56.365 55.803 -0.134 0.000 0.908 179 Q CB -0.166 28.365 28.738 -0.345 0.000 1.002 179 Q HN 0.757 nan 8.270 nan 0.000 0.493 180 G N 1.776 110.653 108.800 0.128 0.000 2.472 180 G HA2 -0.236 3.728 3.960 0.007 0.000 0.205 180 G HA3 -0.236 3.728 3.960 0.007 0.000 0.205 180 G C -1.116 173.984 174.900 0.333 0.000 1.270 180 G CA -0.393 44.841 45.100 0.224 0.000 0.974 180 G HN 0.293 nan 8.290 nan 0.000 0.542 181 D N 0.348 120.888 120.400 0.233 0.000 2.520 181 D HA 0.239 4.884 4.640 0.007 0.000 0.243 181 D C 1.722 177.973 176.300 -0.081 0.000 1.160 181 D CA 0.349 54.420 54.000 0.120 0.000 0.877 181 D CB 0.904 41.824 40.800 0.200 0.000 1.150 181 D HN 0.779 nan 8.370 nan 0.000 0.494 182 L N 5.220 125.992 121.223 -0.752 0.000 1.971 182 L HA -0.251 4.093 4.340 0.007 0.000 0.215 182 L C 1.581 178.346 176.870 -0.175 0.000 1.072 182 L CA 1.878 56.097 54.840 -1.034 0.000 0.758 182 L CB -0.886 40.247 42.059 -1.544 0.000 0.889 182 L HN 0.490 nan 8.230 nan 0.000 0.433 183 N N -0.275 118.490 118.700 0.109 0.000 2.223 183 N HA -0.187 4.557 4.740 0.007 0.000 0.185 183 N C 1.840 177.443 175.510 0.156 0.000 1.016 183 N CA 1.464 54.633 53.050 0.198 0.000 0.863 183 N CB -0.136 38.483 38.487 0.220 0.000 0.983 183 N HN 0.562 nan 8.380 nan 0.000 0.429 184 E N -0.659 119.634 120.200 0.156 0.000 2.072 184 E HA -0.150 4.204 4.350 0.007 0.000 0.190 184 E C 1.603 178.301 176.600 0.162 0.000 0.982 184 E CA 0.424 56.912 56.400 0.147 0.000 0.803 184 E CB -0.116 29.674 29.700 0.150 0.000 0.755 184 E HN 0.367 nan 8.360 nan 0.000 0.453 185 Y N 1.398 121.742 120.300 0.074 0.000 1.993 185 Y HA -0.354 4.199 4.550 0.005 0.000 0.267 185 Y C 2.170 178.111 175.900 0.069 0.000 1.155 185 Y CA 1.842 60.002 58.100 0.100 0.000 1.105 185 Y CB -0.762 37.814 38.460 0.193 0.000 0.960 185 Y HN -0.180 nan 8.280 nan 0.000 0.486 186 V N 0.724 120.673 119.914 0.059 0.000 2.363 186 V HA -0.417 3.707 4.120 0.007 0.000 0.254 186 V C 2.549 178.652 176.094 0.015 0.000 1.074 186 V CA 2.150 64.412 62.300 -0.065 0.000 1.069 186 V CB -1.649 30.212 31.823 0.063 0.000 0.659 186 V HN 0.669 nan 8.190 nan 0.000 0.455 187 A N -0.470 122.385 122.820 0.059 0.000 2.072 187 A HA -0.026 4.298 4.320 0.007 0.000 0.216 187 A C 1.713 179.324 177.584 0.045 0.000 1.156 187 A CA 1.119 53.205 52.037 0.082 0.000 0.701 187 A CB -0.209 18.843 19.000 0.086 0.000 0.816 187 A HN 0.627 nan 8.150 nan 0.000 0.458 188 N N -0.192 118.508 118.700 0.000 0.000 2.171 188 N HA 0.238 4.982 4.740 0.007 0.000 0.212 188 N C 0.354 175.829 175.510 -0.058 0.000 1.184 188 N CA 0.532 53.577 53.050 -0.008 0.000 0.888 188 N CB 0.298 38.795 38.487 0.015 0.000 1.038 188 N HN 0.358 nan 8.380 nan 0.000 0.517 189 A N 1.336 124.066 122.820 -0.151 0.000 2.540 189 A HA 0.014 4.338 4.320 0.007 0.000 0.239 189 A C 0.847 178.401 177.584 -0.050 0.000 1.061 189 A CA 0.079 51.991 52.037 -0.209 0.000 0.758 189 A CB -0.065 18.704 19.000 -0.384 0.000 0.991 189 A HN 0.127 nan 8.150 nan 0.000 0.502 190 N N 1.352 120.032 118.700 -0.034 0.000 2.843 190 N HA 0.077 4.821 4.740 0.007 0.000 0.284 190 N C 0.491 176.023 175.510 0.036 0.000 1.274 190 N CA 0.548 53.602 53.050 0.007 0.000 1.045 190 N CB -0.407 38.083 38.487 0.004 0.000 1.370 190 N HN 0.774 nan 8.380 nan 0.000 0.525 191 T N -2.766 111.835 114.554 0.078 0.000 2.788 191 T HA 0.217 4.571 4.350 0.007 0.000 0.287 191 T C 1.952 176.735 174.700 0.137 0.000 1.007 191 T CA -0.583 61.597 62.100 0.133 0.000 1.005 191 T CB 0.716 69.747 68.868 0.272 0.000 1.012 191 T HN 0.104 nan 8.240 nan 0.000 0.530 192 I N -0.182 120.479 120.570 0.153 0.000 2.252 192 I HA -0.088 4.086 4.170 0.007 0.000 0.245 192 I C 2.321 178.544 176.117 0.177 0.000 1.102 192 I CA 1.402 62.788 61.300 0.144 0.000 1.385 192 I CB -0.550 37.544 38.000 0.156 0.000 1.064 192 I HN 0.705 nan 8.210 nan 0.000 0.414 193 Y N 2.413 122.775 120.300 0.104 0.000 2.193 193 Y HA -0.321 4.234 4.550 0.008 0.000 0.285 193 Y C 2.284 178.182 175.900 -0.002 0.000 1.166 193 Y CA 1.848 59.989 58.100 0.068 0.000 1.181 193 Y CB -0.370 38.012 38.460 -0.130 0.000 0.976 193 Y HN 0.204 nan 8.280 nan 0.000 0.520 194 N N -0.236 118.475 118.700 0.018 0.000 2.409 194 N HA -0.097 4.647 4.740 0.007 0.000 0.179 194 N C 1.502 176.981 175.510 -0.051 0.000 1.032 194 N CA 0.797 53.818 53.050 -0.048 0.000 0.898 194 N CB -0.088 38.431 38.487 0.053 0.000 0.971 194 N HN 0.268 nan 8.380 nan 0.000 0.441 195 K N 0.568 120.958 120.400 -0.017 0.000 2.228 195 K HA 0.127 4.451 4.320 0.007 0.000 0.202 195 K C 0.516 177.095 176.600 -0.035 0.000 1.051 195 K CA 0.173 56.450 56.287 -0.017 0.000 0.960 195 K CB 0.069 32.571 32.500 0.004 0.000 0.743 195 K HN 0.246 nan 8.250 nan 0.000 0.458 196 I N 3.622 124.159 120.570 -0.055 0.000 2.349 196 I HA -0.047 4.127 4.170 0.007 0.000 0.302 196 I C 0.739 176.811 176.117 -0.075 0.000 1.180 196 I CA -0.107 61.162 61.300 -0.053 0.000 1.405 196 I CB -0.435 37.538 38.000 -0.045 0.000 1.474 196 I HN 0.065 nan 8.210 nan 0.000 0.632 197 T N 0.072 114.601 114.554 -0.042 0.000 2.884 197 T HA 0.205 4.559 4.350 0.007 0.000 0.277 197 T C 0.999 175.702 174.700 0.005 0.000 0.976 197 T CA -0.702 61.382 62.100 -0.028 0.000 0.956 197 T CB 1.847 70.703 68.868 -0.021 0.000 1.113 197 T HN 0.565 nan 8.240 nan 0.000 0.554 198 E N -0.070 120.150 120.200 0.035 0.000 2.150 198 E HA -0.188 4.166 4.350 0.007 0.000 0.193 198 E C 1.160 177.789 176.600 0.048 0.000 0.985 198 E CA 1.141 57.589 56.400 0.080 0.000 0.814 198 E CB -0.142 29.631 29.700 0.122 0.000 0.752 198 E HN 0.610 nan 8.360 nan 0.000 0.466 199 D N 0.045 120.465 120.400 0.033 0.000 2.117 199 D HA -0.141 4.503 4.640 0.007 0.000 0.197 199 D C 2.019 178.348 176.300 0.048 0.000 0.987 199 D CA 1.057 55.078 54.000 0.036 0.000 0.829 199 D CB -0.092 40.716 40.800 0.014 0.000 0.961 199 D HN 0.110 nan 8.370 nan 0.000 0.460 200 V N 1.503 121.432 119.914 0.024 0.000 2.358 200 V HA -0.198 3.926 4.120 0.007 0.000 0.246 200 V C 2.458 178.585 176.094 0.055 0.000 1.047 200 V CA 0.848 63.173 62.300 0.042 0.000 1.035 200 V CB -0.206 31.623 31.823 0.011 0.000 0.658 200 V HN 0.171 nan 8.190 nan 0.000 0.452 201 I N 0.309 120.865 120.570 -0.025 0.000 2.127 201 I HA -0.223 3.951 4.170 0.007 0.000 0.241 201 I C 2.365 178.386 176.117 -0.161 0.000 1.075 201 I CA 1.766 62.971 61.300 -0.159 0.000 1.334 201 I CB -1.384 36.372 38.000 -0.407 0.000 1.040 201 I HN 0.332 nan 8.210 nan 0.000 0.405 202 D N -0.086 120.264 120.400 -0.085 0.000 2.133 202 D HA -0.257 4.387 4.640 0.007 0.000 0.195 202 D C 2.137 178.460 176.300 0.038 0.000 0.997 202 D CA 1.361 55.354 54.000 -0.012 0.000 0.840 202 D CB -0.427 40.410 40.800 0.063 0.000 0.947 202 D HN 0.402 nan 8.370 nan 0.000 0.452 203 Y N 1.334 121.615 120.300 -0.031 0.000 2.242 203 Y HA -0.179 4.375 4.550 0.007 0.000 0.291 203 Y C 2.325 178.214 175.900 -0.018 0.000 1.137 203 Y CA 1.571 59.660 58.100 -0.018 0.000 1.181 203 Y CB -0.242 38.208 38.460 -0.017 0.000 0.989 203 Y HN -0.106 nan 8.280 nan 0.000 0.527 204 T N 1.433 116.023 114.554 0.060 0.000 2.737 204 T HA -0.153 4.201 4.350 0.007 0.000 0.265 204 T C 1.850 176.526 174.700 -0.040 0.000 1.038 204 T CA 2.041 64.150 62.100 0.016 0.000 1.144 204 T CB -0.455 68.483 68.868 0.117 0.000 0.866 204 T HN 0.608 nan 8.240 nan 0.000 0.434 205 I N -2.566 117.971 120.570 -0.054 0.000 3.783 205 I HA 0.218 4.392 4.170 0.007 0.000 0.310 205 I C 0.589 176.684 176.117 -0.037 0.000 1.274 205 I CA -0.182 61.092 61.300 -0.043 0.000 1.294 205 I CB 0.022 37.961 38.000 -0.101 0.000 1.051 205 I HN -0.088 nan 8.210 nan 0.000 0.435 206 K N 1.871 122.237 120.400 -0.057 0.000 1.824 206 K HA -0.291 4.033 4.320 0.007 0.000 0.120 206 K C 0.294 176.914 176.600 0.034 0.000 1.268 206 K CA 2.103 58.367 56.287 -0.039 0.000 0.420 206 K CB -1.673 30.773 32.500 -0.090 0.000 0.586 206 K HN 0.351 nan 8.250 nan 0.000 0.907 207 D N 0.713 121.078 120.400 -0.060 0.000 2.427 207 D HA 0.214 4.858 4.640 0.007 0.000 0.224 207 D C 1.357 177.445 176.300 -0.354 0.000 1.157 207 D CA 0.818 54.677 54.000 -0.236 0.000 0.828 207 D CB -0.264 40.410 40.800 -0.210 0.000 0.974 207 D HN 0.579 nan 8.370 nan 0.000 0.498 208 G N 0.425 109.138 108.800 -0.146 0.000 2.534 208 G HA2 -0.164 3.800 3.960 0.007 0.000 0.217 208 G HA3 -0.164 3.800 3.960 0.007 0.000 0.217 208 G C 0.730 175.612 174.900 -0.031 0.000 1.128 208 G CA 0.118 45.172 45.100 -0.078 0.000 0.784 208 G HN 0.336 nan 8.290 nan 0.000 0.542 209 Y N 0.453 120.771 120.300 0.029 0.000 2.511 209 Y HA 0.517 5.071 4.550 0.007 0.000 0.347 209 Y C 0.172 176.083 175.900 0.020 0.000 1.257 209 Y CA -1.350 56.780 58.100 0.050 0.000 1.469 209 Y CB 0.552 39.067 38.460 0.092 0.000 1.353 209 Y HN 0.117 nan 8.280 nan 0.000 0.617 210 E N 0.751 121.027 120.200 0.127 0.000 2.320 210 E HA 0.393 4.747 4.350 0.007 0.000 0.264 210 E C -1.485 174.881 176.600 -0.389 0.000 0.923 210 E CA -1.154 55.234 56.400 -0.021 0.000 0.796 210 E CB 2.422 32.252 29.700 0.216 0.000 1.262 210 E HN 0.720 nan 8.360 nan 0.000 0.428 211 E N 1.969 122.043 120.200 -0.210 0.000 2.334 211 E HA 0.149 4.503 4.350 0.007 0.000 0.280 211 E C -1.565 175.039 176.600 0.006 0.000 0.899 211 E CA -0.394 55.854 56.400 -0.254 0.000 0.813 211 E CB 1.049 30.688 29.700 -0.102 0.000 1.318 211 E HN 0.372 nan 8.360 nan 0.000 0.399 212 D N 2.888 123.383 120.400 0.159 0.000 2.326 212 D HA 0.266 4.910 4.640 0.007 0.000 0.248 212 D C -0.397 175.988 176.300 0.142 0.000 1.001 212 D CA -0.452 53.629 54.000 0.137 0.000 0.961 212 D CB 1.535 42.384 40.800 0.081 0.000 1.183 212 D HN 0.438 nan 8.370 nan 0.000 0.502 213 E N -0.094 120.121 120.200 0.024 0.000 2.283 213 E HA 0.382 4.736 4.350 0.007 0.000 0.271 213 E C -1.022 175.550 176.600 -0.046 0.000 1.031 213 E CA -0.474 55.994 56.400 0.114 0.000 0.868 213 E CB 1.124 30.884 29.700 0.099 0.000 1.094 213 E HN 0.290 nan 8.360 nan 0.000 0.401 214 Y N 0.906 121.332 120.300 0.210 0.000 2.354 214 Y HA 0.250 4.804 4.550 0.007 0.000 0.330 214 Y C -0.135 175.866 175.900 0.169 0.000 1.011 214 Y CA -1.014 57.218 58.100 0.220 0.000 1.099 214 Y CB 1.377 40.008 38.460 0.284 0.000 1.179 214 Y HN 0.387 nan 8.280 nan 0.000 0.442 215 N N 3.061 121.915 118.700 0.257 0.000 2.495 215 N HA 0.393 5.137 4.740 0.007 0.000 0.280 215 N C -0.550 175.091 175.510 0.218 0.000 1.168 215 N CA -0.698 52.468 53.050 0.194 0.000 0.978 215 N CB 1.490 40.053 38.487 0.126 0.000 1.191 215 N HN 0.566 nan 8.380 nan 0.000 0.497 216 L N 0.789 122.121 121.223 0.181 0.000 2.540 216 L HA 0.031 4.376 4.340 0.007 0.000 0.276 216 L C 1.594 178.608 176.870 0.240 0.000 1.212 216 L CA 0.575 55.537 54.840 0.204 0.000 0.893 216 L CB -0.192 42.020 42.059 0.254 0.000 1.138 216 L HN 0.967 nan 8.230 nan 0.000 0.491 217 G N 1.821 110.781 108.800 0.266 0.000 2.259 217 G HA2 -0.200 3.764 3.960 0.007 0.000 0.217 217 G HA3 -0.200 3.764 3.960 0.007 0.000 0.217 217 G C 0.048 175.160 174.900 0.352 0.000 1.001 217 G CA -0.392 44.903 45.100 0.326 0.000 0.627 217 G HN 0.588 nan 8.290 nan 0.000 0.501 218 D N 1.353 121.958 120.400 0.342 0.000 2.339 218 D HA 0.679 5.323 4.640 0.007 0.000 0.245 218 D C 0.607 177.225 176.300 0.530 0.000 1.115 218 D CA 1.129 55.377 54.000 0.413 0.000 0.917 218 D CB 1.542 42.625 40.800 0.472 0.000 1.192 218 D HN 0.945 nan 8.370 nan 0.000 0.428 219 A N 0.810 123.971 122.820 0.568 0.000 2.566 219 A HA 0.639 4.963 4.320 0.007 0.000 0.292 219 A C -1.710 176.332 177.584 0.763 0.000 1.112 219 A CA -0.753 51.655 52.037 0.619 0.000 0.707 219 A CB 1.327 20.695 19.000 0.612 0.000 1.302 219 A HN 0.380 nan 8.150 nan 0.000 0.409 220 F N 0.886 121.210 119.950 0.625 0.000 2.449 220 F HA 0.693 5.224 4.527 0.007 0.000 0.342 220 F C -1.284 174.862 175.800 0.576 0.000 1.127 220 F CA -1.247 57.073 58.000 0.534 0.000 0.975 220 F CB 1.214 40.407 39.000 0.320 0.000 1.146 220 F HN 0.477 nan 8.300 nan 0.000 0.444 221 F N 8.839 128.654 119.950 -0.225 0.000 2.436 221 F HA 0.683 5.214 4.527 0.007 0.000 0.340 221 F C -1.655 174.000 175.800 -0.242 0.000 1.113 221 F CA -1.317 56.605 58.000 -0.131 0.000 1.022 221 F CB 0.946 39.918 39.000 -0.047 0.000 1.128 221 F HN 0.356 nan 8.300 nan 0.000 0.466 222 F N 4.011 123.360 119.950 -1.001 0.000 2.635 222 F HA 0.436 4.967 4.527 0.007 0.000 0.314 222 F C -1.265 174.220 175.800 -0.525 0.000 1.119 222 F CA -1.575 56.054 58.000 -0.618 0.000 1.000 222 F CB 0.107 38.858 39.000 -0.416 0.000 1.278 222 F HN 0.488 nan 8.300 nan 0.000 0.446 223 N N 1.530 120.100 118.700 -0.216 0.000 2.347 223 N HA 0.192 4.937 4.740 0.007 0.000 0.253 223 N C 0.289 175.584 175.510 -0.357 0.000 1.274 223 N CA -0.302 52.508 53.050 -0.400 0.000 0.941 223 N CB 0.691 39.081 38.487 -0.162 0.000 1.200 223 N HN 0.876 nan 8.380 nan 0.000 0.514 224 K N -1.369 118.603 120.400 -0.713 0.000 2.551 224 K HA -0.003 4.321 4.320 0.007 0.000 0.192 224 K C -0.164 176.313 176.600 -0.205 0.000 1.027 224 K CA 0.753 56.727 56.287 -0.520 0.000 1.059 224 K CB -0.324 31.579 32.500 -0.994 0.000 0.831 224 K HN 0.531 nan 8.250 nan 0.000 0.508 225 Y N 0.415 120.775 120.300 0.101 0.000 2.467 225 Y HA 0.213 4.766 4.550 0.006 0.000 0.250 225 Y C 0.343 176.424 175.900 0.302 0.000 1.155 225 Y CA -1.076 57.158 58.100 0.223 0.000 1.249 225 Y CB 0.467 39.001 38.460 0.124 0.000 1.146 225 Y HN -0.201 nan 8.280 nan 0.000 0.524 226 V N 2.805 122.964 119.914 0.409 0.000 2.479 226 V HA -0.019 4.105 4.120 0.007 0.000 0.281 226 V C 0.093 176.422 176.094 0.392 0.000 1.031 226 V CA -0.598 61.951 62.300 0.416 0.000 1.038 226 V CB 0.699 32.774 31.823 0.420 0.000 0.981 226 V HN 0.109 nan 8.190 nan 0.000 0.478 227 L N 8.062 129.454 121.223 0.282 0.000 2.410 227 L HA 0.421 4.765 4.340 0.007 0.000 0.273 227 L C 0.060 177.081 176.870 0.252 0.000 1.144 227 L CA 0.778 55.672 54.840 0.090 0.000 0.863 227 L CB -0.039 41.753 42.059 -0.444 0.000 1.140 227 L HN 0.892 nan 8.230 nan 0.000 0.463 228 H N 3.289 122.363 119.070 0.005 0.000 3.037 228 H HA 0.626 5.186 4.556 0.007 0.000 0.355 228 H C -1.731 173.355 175.328 -0.404 0.000 1.263 228 H CA -0.952 55.001 56.048 -0.158 0.000 1.129 228 H CB 1.427 30.907 29.762 -0.469 0.000 1.861 228 H HN 0.678 nan 8.280 nan 0.000 0.546 229 Q N 0.656 120.020 119.800 -0.728 0.000 2.590 229 Q HA 0.605 4.950 4.340 0.007 0.000 0.295 229 Q C -1.452 174.174 176.000 -0.623 0.000 0.973 229 Q CA -1.124 54.212 55.803 -0.779 0.000 0.768 229 Q CB 1.774 29.736 28.738 -1.293 0.000 1.479 229 Q HN 0.541 nan 8.270 nan 0.000 0.419 230 S N 0.365 115.789 115.700 -0.459 0.000 2.601 230 S HA 0.536 5.010 4.470 0.007 0.000 0.271 230 S C -0.327 174.063 174.600 -0.351 0.000 1.305 230 S CA -0.670 57.331 58.200 -0.332 0.000 1.022 230 S CB 1.186 64.270 63.200 -0.192 0.000 0.940 230 S HN 0.396 nan 8.310 nan 0.000 0.525 231 V N 3.559 123.322 119.914 -0.252 0.000 2.581 231 V HA 0.398 4.522 4.120 0.007 0.000 0.303 231 V C -2.362 173.676 176.094 -0.095 0.000 1.041 231 V CA -2.270 59.906 62.300 -0.207 0.000 0.907 231 V CB 1.401 33.116 31.823 -0.180 0.000 0.994 231 V HN 0.637 nan 8.190 nan 0.000 0.442 232 P HA 0.152 nan 4.420 nan 0.000 0.271 232 P C -0.728 176.592 177.300 0.034 0.000 1.216 232 P CA -0.313 62.783 63.100 -0.006 0.000 0.776 232 P CB 0.451 32.141 31.700 -0.016 0.000 0.881 233 L N 3.498 124.767 121.223 0.077 0.000 2.313 233 L HA 0.234 4.579 4.340 0.007 0.000 0.282 233 L C 0.451 177.391 176.870 0.116 0.000 1.092 233 L CA -0.157 54.753 54.840 0.117 0.000 0.831 233 L CB -0.272 41.869 42.059 0.137 0.000 1.159 233 L HN 0.220 nan 8.230 nan 0.000 0.442 234 K N 6.860 127.334 120.400 0.123 0.000 2.298 234 K HA 0.388 4.712 4.320 0.007 0.000 0.280 234 K C -2.379 174.356 176.600 0.225 0.000 1.032 234 K CA -1.511 54.837 56.287 0.103 0.000 0.958 234 K CB 0.795 33.278 32.500 -0.028 0.000 0.978 234 K HN 0.415 nan 8.250 nan 0.000 0.472 235 P HA 0.100 nan 4.420 nan 0.000 0.272 235 P C -0.029 177.404 177.300 0.220 0.000 1.230 235 P CA 0.242 63.430 63.100 0.147 0.000 0.788 235 P CB 0.706 32.459 31.700 0.088 0.000 0.949 236 G N -0.495 108.375 108.800 0.118 0.000 2.159 236 G HA2 -0.127 3.837 3.960 0.007 0.000 0.170 236 G HA3 -0.127 3.837 3.960 0.007 0.000 0.170 236 G C -0.112 174.706 174.900 -0.137 0.000 1.007 236 G CA 0.258 45.413 45.100 0.092 0.000 0.672 236 G HN 0.583 nan 8.290 nan 0.000 0.507 237 L N -0.812 120.211 121.223 -0.334 0.000 2.681 237 L HA 0.576 4.920 4.340 0.007 0.000 0.163 237 L C 0.168 176.762 176.870 -0.459 0.000 1.188 237 L CA 0.339 54.807 54.840 -0.619 0.000 0.944 237 L CB 0.030 41.348 42.059 -1.236 0.000 1.835 237 L HN 0.151 nan 8.230 nan 0.000 0.510 238 H N 1.005 120.006 119.070 -0.116 0.000 2.472 238 H HA 0.433 4.993 4.556 0.007 0.000 0.338 238 H C 0.098 175.410 175.328 -0.027 0.000 1.133 238 H CA -0.669 55.347 56.048 -0.054 0.000 1.216 238 H CB 1.715 31.457 29.762 -0.033 0.000 1.497 238 H HN 0.014 nan 8.280 nan 0.000 0.500 239 K N 1.280 121.741 120.400 0.102 0.000 2.288 239 K HA 0.022 4.346 4.320 0.007 0.000 0.201 239 K C 0.161 176.785 176.600 0.039 0.000 1.048 239 K CA 0.313 56.630 56.287 0.049 0.000 0.956 239 K CB 0.091 32.605 32.500 0.022 0.000 0.746 239 K HN 0.368 nan 8.250 nan 0.000 0.461 240 L N 0.026 121.283 121.223 0.056 0.000 2.787 240 L HA 0.222 4.566 4.340 0.007 0.000 0.260 240 L C -1.765 175.085 176.870 -0.032 0.000 0.921 240 L CA -0.626 54.214 54.840 0.000 0.000 0.984 240 L CB 1.474 43.509 42.059 -0.040 0.000 1.519 240 L HN 0.018 nan 8.230 nan 0.000 0.452 241 R N 3.370 123.854 120.500 -0.027 0.000 2.393 241 R HA 0.885 5.229 4.340 0.007 0.000 0.310 241 R C -1.213 175.051 176.300 -0.059 0.000 0.968 241 R CA -0.347 55.695 56.100 -0.097 0.000 0.867 241 R CB 1.373 31.652 30.300 -0.035 0.000 1.124 241 R HN 0.621 nan 8.270 nan 0.000 0.450 242 R N 2.274 122.708 120.500 -0.110 0.000 2.732 242 R HA 0.831 5.175 4.340 0.007 0.000 0.278 242 R C -0.977 175.252 176.300 -0.119 0.000 0.976 242 R CA -0.942 55.114 56.100 -0.074 0.000 0.963 242 R CB 2.310 32.550 30.300 -0.101 0.000 1.150 242 R HN 0.779 nan 8.270 nan 0.000 0.478 243 A N 2.070 124.856 122.820 -0.056 0.000 2.414 243 A HA 0.576 4.900 4.320 0.007 0.000 0.306 243 A C -1.596 175.987 177.584 -0.001 0.000 1.054 243 A CA -0.602 51.296 52.037 -0.232 0.000 0.724 243 A CB 1.005 19.713 19.000 -0.488 0.000 1.267 243 A HN 0.706 nan 8.150 nan 0.000 0.418 244 F N 2.629 122.449 119.950 -0.216 0.000 2.420 244 F HA 0.643 5.175 4.527 0.007 0.000 0.342 244 F C -0.721 175.079 175.800 -0.000 0.000 1.113 244 F CA -0.545 57.399 58.000 -0.094 0.000 1.059 244 F CB 1.501 40.446 39.000 -0.092 0.000 1.128 244 F HN 0.349 nan 8.300 nan 0.000 0.475 245 V N 7.415 127.046 119.914 -0.472 0.000 2.483 245 V HA 0.347 4.471 4.120 0.007 0.000 0.297 245 V C -0.403 175.413 176.094 -0.464 0.000 1.027 245 V CA -0.681 61.495 62.300 -0.206 0.000 0.855 245 V CB 1.542 33.499 31.823 0.224 0.000 0.995 245 V HN 0.539 nan 8.190 nan 0.000 0.424 246 I N 5.995 126.393 120.570 -0.286 0.000 2.315 246 I HA 0.476 4.650 4.170 0.007 0.000 0.291 246 I C 0.380 176.406 176.117 -0.152 0.000 1.006 246 I CA -0.277 60.882 61.300 -0.236 0.000 1.265 246 I CB 0.946 38.887 38.000 -0.098 0.000 1.387 246 I HN 0.391 nan 8.210 nan 0.000 0.475 247 R N 7.162 127.504 120.500 -0.264 0.000 2.297 247 R HA 0.621 4.965 4.340 0.007 0.000 0.308 247 R C -0.845 175.436 176.300 -0.033 0.000 1.029 247 R CA -0.591 55.342 56.100 -0.278 0.000 0.929 247 R CB 0.684 30.426 30.300 -0.930 0.000 1.046 247 R HN 0.543 nan 8.270 nan 0.000 0.461 248 L N 2.475 123.775 121.223 0.128 0.000 2.342 248 L HA 0.645 4.989 4.340 0.007 0.000 0.271 248 L C 0.434 177.459 176.870 0.257 0.000 1.008 248 L CA -1.170 53.786 54.840 0.194 0.000 0.818 248 L CB 1.882 44.068 42.059 0.212 0.000 1.296 248 L HN 0.349 nan 8.230 nan 0.000 0.427 249 V N -2.125 117.946 119.914 0.262 0.000 3.182 249 V HA 0.618 4.742 4.120 0.007 0.000 0.311 249 V C -1.135 175.140 176.094 0.303 0.000 1.221 249 V CA -0.789 61.668 62.300 0.262 0.000 1.060 249 V CB 2.029 34.002 31.823 0.250 0.000 1.164 249 V HN 0.744 nan 8.190 nan 0.000 0.466 250 D N -1.695 118.887 120.400 0.303 0.000 2.229 250 D HA 0.333 4.977 4.640 0.007 0.000 0.249 250 D C 0.571 177.012 176.300 0.235 0.000 1.027 250 D CA -0.488 53.667 54.000 0.257 0.000 0.923 250 D CB 1.345 42.285 40.800 0.232 0.000 1.174 250 D HN 0.637 nan 8.370 nan 0.000 0.443 251 Y N 1.638 121.999 120.300 0.101 0.000 2.215 251 Y HA -0.265 4.290 4.550 0.007 0.000 0.282 251 Y C 0.921 176.896 175.900 0.126 0.000 1.207 251 Y CA 2.021 60.169 58.100 0.080 0.000 1.196 251 Y CB 0.201 38.676 38.460 0.025 0.000 0.969 251 Y HN 0.476 nan 8.280 nan 0.000 0.528 252 D N -1.272 119.283 120.400 0.259 0.000 2.369 252 D HA 0.062 4.706 4.640 0.007 0.000 0.211 252 D C 0.228 176.739 176.300 0.352 0.000 1.077 252 D CA 0.301 54.524 54.000 0.372 0.000 0.842 252 D CB -0.030 40.987 40.800 0.362 0.000 0.947 252 D HN 0.109 nan 8.370 nan 0.000 0.509 253 T N 2.020 116.710 114.554 0.227 0.000 2.902 253 T HA 0.121 4.475 4.350 0.007 0.000 0.301 253 T C 0.778 175.539 174.700 0.101 0.000 1.012 253 T CA 0.211 62.402 62.100 0.153 0.000 1.151 253 T CB 0.864 69.826 68.868 0.156 0.000 0.946 253 T HN -0.026 nan 8.240 nan 0.000 0.542 254 R N 1.795 122.300 120.500 0.008 0.000 2.720 254 R HA 0.571 4.915 4.340 0.007 0.000 0.272 254 R C -0.478 175.836 176.300 0.023 0.000 0.991 254 R CA -1.003 55.054 56.100 -0.072 0.000 1.010 254 R CB 1.075 31.244 30.300 -0.218 0.000 1.141 254 R HN 0.342 nan 8.270 nan 0.000 0.494 255 V N 1.578 121.516 119.914 0.040 0.000 2.715 255 V HA -0.033 4.091 4.120 0.007 0.000 0.299 255 V C 0.247 176.385 176.094 0.075 0.000 1.054 255 V CA 0.196 62.561 62.300 0.107 0.000 1.077 255 V CB 0.952 32.829 31.823 0.091 0.000 0.972 255 V HN 0.671 nan 8.190 nan 0.000 0.484 256 D N 3.547 124.015 120.400 0.113 0.000 2.473 256 D HA 0.180 4.825 4.640 0.007 0.000 0.226 256 D C 0.958 177.327 176.300 0.114 0.000 1.089 256 D CA -0.269 53.790 54.000 0.099 0.000 0.883 256 D CB 1.099 41.968 40.800 0.114 0.000 1.029 256 D HN 0.640 nan 8.370 nan 0.000 0.517 257 E N 2.004 122.253 120.200 0.082 0.000 2.204 257 E HA -0.178 4.176 4.350 0.007 0.000 0.195 257 E C 1.258 177.908 176.600 0.085 0.000 0.990 257 E CA 0.643 57.088 56.400 0.075 0.000 0.821 257 E CB 0.471 30.199 29.700 0.047 0.000 0.750 257 E HN 0.643 nan 8.360 nan 0.000 0.477 258 E N 1.187 121.438 120.200 0.084 0.000 2.046 258 E HA -0.183 4.172 4.350 0.007 0.000 0.190 258 E C 2.221 178.887 176.600 0.109 0.000 0.982 258 E CA 0.595 57.044 56.400 0.082 0.000 0.800 258 E CB 0.074 29.814 29.700 0.068 0.000 0.756 258 E HN 0.013 nan 8.360 nan 0.000 0.449 259 R N 0.271 120.857 120.500 0.144 0.000 2.081 259 R HA -0.158 4.186 4.340 0.007 0.000 0.235 259 R C 2.496 178.955 176.300 0.264 0.000 1.131 259 R CA 1.147 57.368 56.100 0.202 0.000 0.960 259 R CB -0.346 30.110 30.300 0.260 0.000 0.856 259 R HN 0.243 nan 8.270 nan 0.000 0.436 260 L N 0.588 121.947 121.223 0.228 0.000 2.021 260 L HA -0.110 4.234 4.340 0.007 0.000 0.215 260 L C 2.142 179.130 176.870 0.197 0.000 1.074 260 L CA 2.503 57.474 54.840 0.217 0.000 0.760 260 L CB -1.263 40.886 42.059 0.150 0.000 0.889 260 L HN 0.340 nan 8.230 nan 0.000 0.433 261 G N -0.920 107.964 108.800 0.139 0.000 2.402 261 G HA2 -0.216 3.748 3.960 0.007 0.000 0.216 261 G HA3 -0.216 3.748 3.960 0.007 0.000 0.216 261 G C 1.671 176.642 174.900 0.118 0.000 1.162 261 G CA 0.883 46.048 45.100 0.108 0.000 0.777 261 G HN 0.437 nan 8.290 nan 0.000 0.539 262 L N -0.849 120.438 121.223 0.107 0.000 1.990 262 L HA -0.107 4.237 4.340 0.007 0.000 0.213 262 L C 2.685 179.604 176.870 0.081 0.000 1.072 262 L CA 1.218 56.086 54.840 0.047 0.000 0.755 262 L CB -0.457 41.581 42.059 -0.034 0.000 0.889 262 L HN 0.144 nan 8.230 nan 0.000 0.432 263 F N 0.267 120.281 119.950 0.106 0.000 2.095 263 F HA -0.266 4.265 4.527 0.007 0.000 0.298 263 F C 2.809 178.686 175.800 0.128 0.000 1.104 263 F CA 1.917 60.006 58.000 0.148 0.000 1.232 263 F CB -0.528 38.553 39.000 0.134 0.000 0.987 263 F HN 0.016 nan 8.300 nan 0.000 0.475 264 S N -0.390 115.484 115.700 0.290 0.000 2.370 264 S HA -0.280 4.194 4.470 0.007 0.000 0.226 264 S C 1.925 176.615 174.600 0.151 0.000 1.033 264 S CA 1.663 59.967 58.200 0.173 0.000 1.011 264 S CB -0.421 62.843 63.200 0.106 0.000 0.852 264 S HN 0.192 nan 8.310 nan 0.000 0.457 265 K N 0.830 121.317 120.400 0.145 0.000 2.057 265 K HA -0.106 4.219 4.320 0.007 0.000 0.207 265 K C 1.959 178.666 176.600 0.178 0.000 1.049 265 K CA 1.207 57.573 56.287 0.131 0.000 0.931 265 K CB -0.616 31.946 32.500 0.103 0.000 0.714 265 K HN 0.405 nan 8.250 nan 0.000 0.440 266 Y N 0.492 120.815 120.300 0.038 0.000 2.163 266 Y HA -0.068 4.486 4.550 0.007 0.000 0.288 266 Y C 2.459 178.421 175.900 0.104 0.000 1.136 266 Y CA 1.699 59.812 58.100 0.022 0.000 1.147 266 Y CB -1.013 37.386 38.460 -0.100 0.000 0.987 266 Y HN 0.168 nan 8.280 nan 0.000 0.509 267 S N -0.235 115.440 115.700 -0.041 0.000 2.365 267 S HA -0.343 4.131 4.470 0.007 0.000 0.225 267 S C 2.166 176.788 174.600 0.036 0.000 1.039 267 S CA 1.935 60.099 58.200 -0.060 0.000 1.033 267 S CB -0.573 62.703 63.200 0.127 0.000 0.887 267 S HN 0.727 nan 8.310 nan 0.000 0.447 268 Q N -0.098 119.754 119.800 0.087 0.000 2.030 268 Q HA -0.168 4.176 4.340 0.007 0.000 0.204 268 Q C 2.202 178.262 176.000 0.100 0.000 0.986 268 Q CA 1.993 57.855 55.803 0.098 0.000 0.843 268 Q CB -0.447 28.349 28.738 0.097 0.000 0.904 268 Q HN 0.545 nan 8.270 nan 0.000 0.420 269 L N 0.397 121.687 121.223 0.112 0.000 2.013 269 L HA -0.265 4.080 4.340 0.007 0.000 0.212 269 L C 2.458 179.378 176.870 0.083 0.000 1.073 269 L CA 2.358 57.279 54.840 0.134 0.000 0.753 269 L CB -0.831 41.344 42.059 0.194 0.000 0.890 269 L HN 0.475 nan 8.230 nan 0.000 0.432 270 H N -1.088 117.936 119.070 -0.077 0.000 2.321 270 H HA -0.139 4.421 4.556 0.006 0.000 0.300 270 H C 2.294 177.693 175.328 0.119 0.000 1.087 270 H CA 1.875 57.896 56.048 -0.046 0.000 1.319 270 H CB 0.039 29.645 29.762 -0.261 0.000 1.379 270 H HN 0.592 nan 8.280 nan 0.000 0.501 271 S N 0.150 115.933 115.700 0.138 0.000 2.428 271 S HA -0.099 4.375 4.470 0.007 0.000 0.230 271 S C 2.317 176.949 174.600 0.054 0.000 1.014 271 S CA 0.832 59.093 58.200 0.102 0.000 0.957 271 S CB -0.229 63.047 63.200 0.126 0.000 0.784 271 S HN 0.395 nan 8.310 nan 0.000 0.499 272 R N -0.764 119.772 120.500 0.060 0.000 2.073 272 R HA -0.048 4.296 4.340 0.007 0.000 0.229 272 R C 2.281 178.592 176.300 0.019 0.000 1.120 272 R CA 1.482 57.613 56.100 0.052 0.000 0.967 272 R CB -0.519 29.833 30.300 0.086 0.000 0.862 272 R HN 0.608 nan 8.270 nan 0.000 0.436 273 Y N -0.510 119.693 120.300 -0.162 0.000 2.263 273 Y HA -0.170 4.384 4.550 0.007 0.000 0.292 273 Y C 0.830 176.481 175.900 -0.414 0.000 1.130 273 Y CA 1.442 59.352 58.100 -0.317 0.000 1.179 273 Y CB 0.060 38.166 38.460 -0.589 0.000 0.998 273 Y HN 0.068 nan 8.280 nan 0.000 0.532 274 Y N 1.492 121.686 120.300 -0.177 0.000 2.470 274 Y HA 0.180 4.734 4.550 0.007 0.000 0.284 274 Y C 0.187 175.988 175.900 -0.165 0.000 1.188 274 Y CA -0.559 57.400 58.100 -0.234 0.000 1.269 274 Y CB -0.209 38.082 38.460 -0.281 0.000 1.094 274 Y HN -0.096 nan 8.280 nan 0.000 0.518 275 K N 0.891 121.275 120.400 -0.027 0.000 3.490 275 K HA -0.201 4.124 4.320 0.007 0.000 0.273 275 K C -0.029 176.581 176.600 0.017 0.000 0.916 275 K CA 1.135 57.414 56.287 -0.013 0.000 0.718 275 K CB -2.433 30.046 32.500 -0.035 0.000 1.477 275 K HN 0.508 nan 8.250 nan 0.000 0.452 276 T N -2.522 112.053 114.554 0.035 0.000 2.942 276 T HA 0.646 5.000 4.350 0.007 0.000 0.289 276 T C -0.263 174.456 174.700 0.032 0.000 1.044 276 T CA -1.268 60.852 62.100 0.034 0.000 1.023 276 T CB 2.088 70.984 68.868 0.048 0.000 1.123 276 T HN 0.147 nan 8.240 nan 0.000 0.512 277 L N 2.563 123.795 121.223 0.016 0.000 2.356 277 L HA 0.514 4.858 4.340 0.007 0.000 0.264 277 L C -2.612 174.246 176.870 -0.020 0.000 1.029 277 L CA -2.566 52.281 54.840 0.011 0.000 0.897 277 L CB 0.428 42.490 42.059 0.006 0.000 1.256 277 L HN 0.510 nan 8.230 nan 0.000 0.444 278 P HA 0.170 nan 4.420 nan 0.000 0.263 278 P C -0.881 176.283 177.300 -0.226 0.000 1.195 278 P CA 0.368 63.374 63.100 -0.157 0.000 0.762 278 P CB 0.262 31.933 31.700 -0.048 0.000 0.799 279 R N 2.950 123.251 120.500 -0.332 0.000 2.460 279 R HA 0.538 4.882 4.340 0.007 0.000 0.303 279 R C -0.770 175.298 176.300 -0.387 0.000 0.968 279 R CA -0.581 55.385 56.100 -0.224 0.000 0.889 279 R CB 1.173 31.407 30.300 -0.110 0.000 1.123 279 R HN 0.441 nan 8.270 nan 0.000 0.455 280 Y N 0.763 121.077 120.300 0.023 0.000 2.338 280 Y HA 0.219 4.774 4.550 0.007 0.000 0.333 280 Y C 0.112 176.020 175.900 0.014 0.000 0.968 280 Y CA -1.148 56.967 58.100 0.025 0.000 1.123 280 Y CB 1.481 39.946 38.460 0.009 0.000 1.165 280 Y HN 0.436 nan 8.280 nan 0.000 0.452 281 N N 4.961 123.752 118.700 0.151 0.000 2.332 281 N HA -0.077 4.667 4.740 0.007 0.000 0.274 281 N C -0.337 175.219 175.510 0.078 0.000 1.351 281 N CA 0.467 53.571 53.050 0.091 0.000 0.875 281 N CB 0.499 39.037 38.487 0.084 0.000 1.140 281 N HN 0.626 nan 8.380 nan 0.000 0.489 282 K N 2.213 122.643 120.400 0.050 0.000 2.548 282 K HA -0.175 4.150 4.320 0.007 0.000 0.277 282 K C 0.165 176.771 176.600 0.009 0.000 1.001 282 K CA 0.586 56.886 56.287 0.021 0.000 1.102 282 K CB 0.273 32.782 32.500 0.013 0.000 0.848 282 K HN 0.537 nan 8.250 nan 0.000 0.487 283 D N 0.351 120.732 120.400 -0.032 0.000 2.947 283 D HA -0.143 4.501 4.640 0.007 0.000 0.224 283 D C -0.247 176.042 176.300 -0.019 0.000 1.132 283 D CA 1.293 55.257 54.000 -0.060 0.000 0.801 283 D CB -1.276 39.521 40.800 -0.005 0.000 1.097 283 D HN 0.658 nan 8.370 nan 0.000 0.431 284 S N -1.179 114.512 115.700 -0.015 0.000 2.565 284 S HA 0.374 4.848 4.470 0.007 0.000 0.276 284 S C 1.542 176.081 174.600 -0.102 0.000 1.326 284 S CA -0.540 57.662 58.200 0.004 0.000 1.045 284 S CB 2.334 65.570 63.200 0.061 0.000 0.918 284 S HN -0.019 nan 8.310 nan 0.000 0.505 285 V N 3.615 123.466 119.914 -0.105 0.000 2.343 285 V HA -0.118 4.006 4.120 0.007 0.000 0.247 285 V C 2.363 178.169 176.094 -0.479 0.000 1.051 285 V CA 1.807 63.959 62.300 -0.247 0.000 1.036 285 V CB -1.020 30.681 31.823 -0.203 0.000 0.654 285 V HN 0.884 nan 8.190 nan 0.000 0.451 286 L N -0.045 120.896 121.223 -0.470 0.000 2.012 286 L HA -0.157 4.187 4.340 0.007 0.000 0.210 286 L C 2.361 178.956 176.870 -0.459 0.000 1.073 286 L CA 1.955 56.466 54.840 -0.548 0.000 0.748 286 L CB -0.542 41.288 42.059 -0.381 0.000 0.891 286 L HN 0.136 nan 8.230 nan 0.000 0.431 287 V N -0.468 119.222 119.914 -0.373 0.000 2.307 287 V HA -0.344 3.780 4.120 0.007 0.000 0.245 287 V C 2.568 178.509 176.094 -0.255 0.000 1.045 287 V CA 2.068 64.180 62.300 -0.314 0.000 1.024 287 V CB -0.559 31.122 31.823 -0.238 0.000 0.651 287 V HN 0.632 nan 8.190 nan 0.000 0.449 288 M N -0.068 119.378 119.600 -0.256 0.000 2.073 288 M HA -0.199 4.285 4.480 0.007 0.000 0.258 288 M C 2.119 178.284 176.300 -0.226 0.000 1.070 288 M CA 2.317 57.480 55.300 -0.228 0.000 1.103 288 M CB -0.242 32.209 32.600 -0.248 0.000 1.321 288 M HN 0.222 nan 8.290 nan 0.000 0.405 289 V N -0.077 119.641 119.914 -0.327 0.000 2.343 289 V HA -0.236 3.888 4.120 0.007 0.000 0.247 289 V C 2.557 178.519 176.094 -0.220 0.000 1.051 289 V CA 2.078 64.189 62.300 -0.316 0.000 1.036 289 V CB -0.947 30.530 31.823 -0.576 0.000 0.654 289 V HN 0.680 nan 8.190 nan 0.000 0.451 290 S N -0.575 114.981 115.700 -0.240 0.000 2.400 290 S HA -0.229 4.245 4.470 0.007 0.000 0.232 290 S C 2.168 176.702 174.600 -0.111 0.000 1.025 290 S CA 1.712 59.816 58.200 -0.160 0.000 0.993 290 S CB -0.210 62.881 63.200 -0.182 0.000 0.808 290 S HN 0.577 nan 8.310 nan 0.000 0.478 291 R N 0.271 120.699 120.500 -0.119 0.000 2.075 291 R HA 0.157 4.501 4.340 0.007 0.000 0.226 291 R C 2.705 178.969 176.300 -0.061 0.000 1.114 291 R CA 1.043 57.094 56.100 -0.081 0.000 0.972 291 R CB -0.556 29.694 30.300 -0.083 0.000 0.869 291 R HN 0.454 nan 8.270 nan 0.000 0.437 292 A N 0.746 123.525 122.820 -0.068 0.000 1.978 292 A HA -0.121 4.204 4.320 0.007 0.000 0.220 292 A C 2.253 179.817 177.584 -0.032 0.000 1.170 292 A CA 1.373 53.383 52.037 -0.045 0.000 0.636 292 A CB -0.398 18.574 19.000 -0.047 0.000 0.810 292 A HN 0.116 nan 8.150 nan 0.000 0.448 293 V N -0.646 119.244 119.914 -0.040 0.000 2.488 293 V HA -0.212 3.912 4.120 0.007 0.000 0.246 293 V C 2.556 178.642 176.094 -0.015 0.000 1.046 293 V CA 2.034 64.321 62.300 -0.021 0.000 1.053 293 V CB -0.573 31.240 31.823 -0.018 0.000 0.679 293 V HN 0.739 nan 8.190 nan 0.000 0.458 294 Q N -0.333 119.453 119.800 -0.023 0.000 2.311 294 Q HA -0.113 4.231 4.340 0.007 0.000 0.203 294 Q C 2.126 178.119 176.000 -0.011 0.000 0.954 294 Q CA 1.041 56.835 55.803 -0.015 0.000 0.885 294 Q CB 0.087 28.812 28.738 -0.022 0.000 0.963 294 Q HN 0.554 nan 8.270 nan 0.000 0.471 295 K N -0.808 119.584 120.400 -0.014 0.000 2.228 295 K HA 0.102 4.427 4.320 0.007 0.000 0.202 295 K C 0.128 176.726 176.600 -0.003 0.000 1.051 295 K CA 0.631 56.913 56.287 -0.008 0.000 0.960 295 K CB 0.484 32.978 32.500 -0.010 0.000 0.743 295 K HN 0.284 nan 8.250 nan 0.000 0.458 296 G N 1.203 110.002 108.800 -0.003 0.000 3.069 296 G HA2 -0.144 3.820 3.960 0.007 0.000 0.686 296 G HA3 -0.144 3.820 3.960 0.007 0.000 0.686 296 G C -1.051 173.851 174.900 0.003 0.000 1.161 296 G CA -1.000 44.102 45.100 0.002 0.000 0.804 296 G HN 0.039 nan 8.290 nan 0.000 0.608 297 L N 2.186 123.413 121.223 0.006 0.000 2.292 297 L HA 0.415 4.759 4.340 0.007 0.000 0.284 297 L C 1.776 178.656 176.870 0.016 0.000 1.065 297 L CA -0.762 54.084 54.840 0.010 0.000 0.806 297 L CB 1.458 43.523 42.059 0.010 0.000 1.175 297 L HN 0.753 nan 8.230 nan 0.000 0.431 298 K N 0.748 121.161 120.400 0.021 0.000 2.228 298 K HA 0.015 4.339 4.320 0.007 0.000 0.202 298 K C 0.598 177.223 176.600 0.042 0.000 1.051 298 K CA 0.452 56.755 56.287 0.028 0.000 0.960 298 K CB 0.376 32.891 32.500 0.025 0.000 0.743 298 K HN 0.548 nan 8.250 nan 0.000 0.458 299 S N -0.846 114.885 115.700 0.052 0.000 2.627 299 S HA 0.329 4.803 4.470 0.007 0.000 0.283 299 S C -2.311 172.319 174.600 0.051 0.000 1.127 299 S CA -1.615 56.638 58.200 0.089 0.000 0.863 299 S CB 1.743 65.031 63.200 0.146 0.000 1.121 299 S HN -0.156 nan 8.310 nan 0.000 0.479 300 P HA 0.124 nan 4.420 nan 0.000 0.226 300 P C -0.258 176.943 177.300 -0.164 0.000 1.161 300 P CA 0.449 63.463 63.100 -0.142 0.000 0.804 300 P CB -0.098 31.415 31.700 -0.313 0.000 0.829 301 Y N 0.032 120.332 120.300 0.000 0.000 2.425 301 Y HA 0.066 4.621 4.550 0.009 0.000 0.331 301 Y C 2.236 178.121 175.900 -0.025 0.000 1.157 301 Y CA -0.229 57.858 58.100 -0.021 0.000 1.372 301 Y CB 0.278 38.695 38.460 -0.071 0.000 1.253 301 Y HN -0.253 nan 8.280 nan 0.000 0.536 302 L N 2.399 123.703 121.223 0.134 0.000 2.046 302 L HA -0.241 4.103 4.340 0.007 0.000 0.208 302 L C 2.436 179.326 176.870 0.033 0.000 1.077 302 L CA 1.552 56.446 54.840 0.089 0.000 0.747 302 L CB -0.351 41.786 42.059 0.129 0.000 0.896 302 L HN 0.744 nan 8.230 nan 0.000 0.432 303 R N -0.435 120.050 120.500 -0.024 0.000 2.139 303 R HA -0.178 4.167 4.340 0.007 0.000 0.243 303 R C 1.030 177.281 176.300 -0.082 0.000 1.145 303 R CA 1.767 57.788 56.100 -0.132 0.000 0.976 303 R CB -0.619 29.432 30.300 -0.415 0.000 0.866 303 R HN 0.306 nan 8.270 nan 0.000 0.449 304 D N 0.764 121.150 120.400 -0.024 0.000 2.340 304 D HA 0.144 4.788 4.640 0.007 0.000 0.220 304 D C 0.414 176.717 176.300 0.005 0.000 1.039 304 D CA 0.184 54.180 54.000 -0.006 0.000 0.866 304 D CB 0.108 40.928 40.800 0.033 0.000 0.913 304 D HN 0.272 nan 8.370 nan 0.000 0.523 305 I N 2.197 122.770 120.570 0.005 0.000 2.598 305 I HA -0.032 4.142 4.170 0.007 0.000 0.284 305 I C -1.085 175.032 176.117 0.000 0.000 1.140 305 I CA -1.434 59.867 61.300 0.003 0.000 1.420 305 I CB 0.888 38.886 38.000 -0.003 0.000 1.387 305 I HN -0.269 nan 8.210 nan 0.000 0.553 306 P HA -0.299 nan 4.420 nan 0.000 0.216 306 P C 1.648 178.948 177.300 -0.001 0.000 1.151 306 P CA 1.652 64.756 63.100 0.006 0.000 0.953 306 P CB -0.125 31.587 31.700 0.021 0.000 0.789 307 H N -0.448 118.586 119.070 -0.060 0.000 2.387 307 H HA -0.098 4.462 4.556 0.007 0.000 0.299 307 H C 1.739 176.993 175.328 -0.124 0.000 1.099 307 H CA 1.586 57.586 56.048 -0.081 0.000 1.315 307 H CB -0.471 29.245 29.762 -0.077 0.000 1.380 307 H HN -0.115 nan 8.280 nan 0.000 0.513 308 V N 1.179 121.073 119.914 -0.034 0.000 2.307 308 V HA -0.250 3.874 4.120 0.007 0.000 0.245 308 V C 2.748 178.751 176.094 -0.152 0.000 1.045 308 V CA 2.102 64.343 62.300 -0.098 0.000 1.024 308 V CB -0.677 31.133 31.823 -0.023 0.000 0.651 308 V HN 0.347 nan 8.190 nan 0.000 0.449 309 Q N 0.515 120.252 119.800 -0.105 0.000 2.096 309 Q HA -0.264 4.080 4.340 0.007 0.000 0.204 309 Q C 2.171 178.104 176.000 -0.111 0.000 0.982 309 Q CA 2.069 57.820 55.803 -0.088 0.000 0.850 309 Q CB -0.419 28.285 28.738 -0.056 0.000 0.901 309 Q HN 0.716 nan 8.270 nan 0.000 0.422 310 Q N -0.934 118.772 119.800 -0.157 0.000 2.170 310 Q HA -0.084 4.260 4.340 0.007 0.000 0.203 310 Q C 1.388 177.269 176.000 -0.198 0.000 0.976 310 Q CA 1.752 57.458 55.803 -0.163 0.000 0.858 310 Q CB 0.053 28.683 28.738 -0.181 0.000 0.907 310 Q HN 0.619 nan 8.270 nan 0.000 0.433 311 T N -2.354 112.001 114.554 -0.331 0.000 3.092 311 T HA 0.147 4.502 4.350 0.007 0.000 0.258 311 T C 1.359 175.918 174.700 -0.234 0.000 1.031 311 T CA -0.334 61.540 62.100 -0.377 0.000 0.925 311 T CB 0.170 68.464 68.868 -0.957 0.000 1.036 311 T HN 0.034 nan 8.240 nan 0.000 0.544 312 L N 2.139 123.276 121.223 -0.144 0.000 2.043 312 L HA 0.075 4.419 4.340 0.007 0.000 0.212 312 L C 2.725 179.599 176.870 0.006 0.000 1.075 312 L CA 2.088 56.896 54.840 -0.054 0.000 0.752 312 L CB -1.153 40.897 42.059 -0.016 0.000 0.891 312 L HN 0.407 nan 8.230 nan 0.000 0.432 313 A N -0.755 122.073 122.820 0.013 0.000 1.908 313 A HA -0.160 4.164 4.320 0.007 0.000 0.218 313 A C 2.433 180.049 177.584 0.054 0.000 1.181 313 A CA 1.989 54.047 52.037 0.035 0.000 0.627 313 A CB -1.144 17.873 19.000 0.029 0.000 0.818 313 A HN 0.578 nan 8.150 nan 0.000 0.445 314 A N -0.438 122.432 122.820 0.084 0.000 1.969 314 A HA -0.099 4.225 4.320 0.007 0.000 0.218 314 A C 2.183 179.843 177.584 0.128 0.000 1.169 314 A CA 1.309 53.428 52.037 0.138 0.000 0.635 314 A CB -0.377 18.803 19.000 0.300 0.000 0.810 314 A HN 0.558 nan 8.150 nan 0.000 0.445 315 R N -1.231 119.332 120.500 0.105 0.000 2.193 315 R HA 0.151 4.495 4.340 0.007 0.000 0.213 315 R C 0.348 176.694 176.300 0.076 0.000 1.055 315 R CA 0.524 56.680 56.100 0.095 0.000 0.995 315 R CB -0.141 30.195 30.300 0.059 0.000 0.893 315 R HN 0.507 nan 8.270 nan 0.000 0.459 316 M N -0.668 118.972 119.600 0.067 0.000 2.821 316 M HA 0.432 4.916 4.480 0.007 0.000 0.304 316 M C -0.043 176.277 176.300 0.033 0.000 1.233 316 M CA -1.109 54.227 55.300 0.061 0.000 0.851 316 M CB 1.280 33.929 32.600 0.081 0.000 1.723 316 M HN -0.103 nan 8.290 nan 0.000 0.493 317 A N 0.943 123.774 122.820 0.018 0.000 2.583 317 A HA 0.448 4.772 4.320 0.007 0.000 0.231 317 A C 0.450 178.032 177.584 -0.004 0.000 1.065 317 A CA 0.270 52.305 52.037 -0.002 0.000 0.760 317 A CB -0.263 18.727 19.000 -0.016 0.000 1.001 317 A HN 0.912 nan 8.150 nan 0.000 0.509 318 A N 0.000 122.815 122.820 -0.009 0.000 2.254 318 A HA 0.000 4.324 4.320 0.007 0.000 0.244 318 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 318 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 318 A HN 0.000 nan 8.150 nan 0.000 0.486