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_B 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 0.000 176.286 176.300 -0.023 0.000 1.140 1 M CA 0.000 55.282 55.300 -0.030 0.000 0.988 1 M CB 0.000 32.581 32.600 -0.032 0.000 1.302 2 N N 0.378 119.071 118.700 -0.011 0.000 2.149 2 N HA -0.127 4.617 4.740 0.006 0.000 0.188 2 N C 0.568 176.073 175.510 -0.008 0.000 1.019 2 N CA 2.791 55.838 53.050 -0.005 0.000 0.857 2 N CB 0.088 38.579 38.487 0.006 0.000 0.997 2 N HN 0.571 nan 8.380 nan 0.000 0.426 3 R N -1.368 119.126 120.500 -0.010 0.000 1.589 3 R HA -0.196 4.147 4.340 0.006 0.000 0.101 3 R C 1.467 177.775 176.300 0.013 0.000 0.919 3 R CA 1.638 57.730 56.100 -0.013 0.000 1.931 3 R CB -1.470 28.816 30.300 -0.023 0.000 0.508 3 R HN 0.325 nan 8.270 nan 0.000 0.699 4 E N 1.106 121.316 120.200 0.016 0.000 2.158 4 E HA -0.081 4.273 4.350 0.006 0.000 0.191 4 E C 1.851 178.474 176.600 0.037 0.000 0.982 4 E CA 1.079 57.495 56.400 0.027 0.000 0.823 4 E CB 0.122 29.834 29.700 0.020 0.000 0.766 4 E HN 0.416 nan 8.360 nan 0.000 0.468 5 Q N -0.025 119.795 119.800 0.033 0.000 2.046 5 Q HA -0.115 4.229 4.340 0.006 0.000 0.200 5 Q C 2.260 178.292 176.000 0.054 0.000 0.975 5 Q CA 1.421 57.248 55.803 0.040 0.000 0.836 5 Q CB 0.203 28.960 28.738 0.032 0.000 0.896 5 Q HN 0.226 nan 8.270 nan 0.000 0.428 6 V N 1.491 121.438 119.914 0.055 0.000 2.568 6 V HA -0.224 3.899 4.120 0.006 0.000 0.253 6 V C 1.973 178.154 176.094 0.145 0.000 1.072 6 V CA 1.543 63.898 62.300 0.091 0.000 1.084 6 V CB -0.400 31.468 31.823 0.075 0.000 0.676 6 V HN 0.295 nan 8.190 nan 0.000 0.469 7 E N -0.369 119.903 120.200 0.119 0.000 2.170 7 E HA -0.113 4.241 4.350 0.006 0.000 0.191 7 E C 2.276 178.921 176.600 0.075 0.000 0.981 7 E CA 0.674 57.145 56.400 0.118 0.000 0.830 7 E CB -0.103 29.655 29.700 0.097 0.000 0.775 7 E HN 0.674 nan 8.360 nan 0.000 0.470 8 Q N 0.099 119.939 119.800 0.067 0.000 2.230 8 Q HA 0.002 4.346 4.340 0.006 0.000 0.202 8 Q C 2.273 178.316 176.000 0.071 0.000 0.963 8 Q CA 0.581 56.421 55.803 0.060 0.000 0.866 8 Q CB 0.120 28.892 28.738 0.057 0.000 0.931 8 Q HN 0.238 nan 8.270 nan 0.000 0.452 9 L N 0.349 121.618 121.223 0.078 0.000 2.023 9 L HA -0.169 4.175 4.340 0.006 0.000 0.205 9 L C 2.488 179.413 176.870 0.092 0.000 1.073 9 L CA 1.196 56.090 54.840 0.090 0.000 0.745 9 L CB -0.443 41.658 42.059 0.071 0.000 0.900 9 L HN 0.125 nan 8.230 nan 0.000 0.435 10 K N 0.226 120.651 120.400 0.042 0.000 2.113 10 K HA -0.297 4.027 4.320 0.006 0.000 0.208 10 K C 2.187 178.817 176.600 0.050 0.000 1.047 10 K CA 1.837 58.116 56.287 -0.013 0.000 0.928 10 K CB -0.062 32.327 32.500 -0.186 0.000 0.716 10 K HN 0.237 nan 8.250 nan 0.000 0.446 11 Q N 0.536 120.361 119.800 0.042 0.000 2.046 11 Q HA -0.226 4.118 4.340 0.006 0.000 0.200 11 Q C 2.046 178.068 176.000 0.036 0.000 0.975 11 Q CA 1.924 57.747 55.803 0.033 0.000 0.836 11 Q CB -0.061 28.695 28.738 0.030 0.000 0.896 11 Q HN 0.456 nan 8.270 nan 0.000 0.428 12 E N -0.793 119.438 120.200 0.053 0.000 2.077 12 E HA -0.248 4.105 4.350 0.006 0.000 0.193 12 E C 1.800 178.398 176.600 -0.003 0.000 0.989 12 E CA 1.251 57.665 56.400 0.023 0.000 0.800 12 E CB -0.279 29.457 29.700 0.059 0.000 0.746 12 E HN 0.552 nan 8.360 nan 0.000 0.452 13 Y N 1.244 121.535 120.300 -0.016 0.000 2.293 13 Y HA -0.115 4.438 4.550 0.005 0.000 0.291 13 Y C 1.728 177.625 175.900 -0.004 0.000 1.137 13 Y CA 1.747 59.851 58.100 0.007 0.000 1.202 13 Y CB 0.109 38.634 38.460 0.109 0.000 0.990 13 Y HN 0.064 nan 8.280 nan 0.000 0.537 14 E N -0.146 120.051 120.200 -0.004 0.000 2.208 14 E HA -0.186 4.167 4.350 0.006 0.000 0.193 14 E C 1.995 178.513 176.600 -0.137 0.000 0.988 14 E CA 1.050 57.407 56.400 -0.070 0.000 0.828 14 E CB 0.015 29.724 29.700 0.016 0.000 0.763 14 E HN 0.642 nan 8.360 nan 0.000 0.478 15 E N 0.746 120.868 120.200 -0.130 0.000 2.075 15 E HA -0.077 4.277 4.350 0.006 0.000 0.190 15 E C 1.462 177.960 176.600 -0.170 0.000 0.969 15 E CA 0.640 56.968 56.400 -0.119 0.000 0.815 15 E CB 0.305 29.956 29.700 -0.082 0.000 0.776 15 E HN 0.015 nan 8.360 nan 0.000 0.457 16 K N -1.101 119.133 120.400 -0.277 0.000 2.348 16 K HA 0.175 4.499 4.320 0.006 0.000 0.194 16 K C 0.993 177.404 176.600 -0.315 0.000 1.052 16 K CA 0.546 56.612 56.287 -0.369 0.000 1.004 16 K CB 1.051 33.070 32.500 -0.802 0.000 0.873 16 K HN 0.270 nan 8.250 nan 0.000 0.523 17 G N 1.454 109.993 108.800 -0.435 0.000 2.157 17 G HA2 -0.285 3.679 3.960 0.006 0.000 0.248 17 G HA3 -0.285 3.679 3.960 0.006 0.000 0.248 17 G C -0.195 174.645 174.900 -0.099 0.000 0.979 17 G CA 0.851 45.690 45.100 -0.435 0.000 0.650 17 G HN 0.387 nan 8.290 nan 0.000 0.529 18 Y N -2.185 118.117 120.300 0.003 0.000 2.705 18 Y HA 0.719 5.289 4.550 0.033 0.000 0.332 18 Y C -0.104 175.882 175.900 0.144 0.000 1.221 18 Y CA -1.920 56.216 58.100 0.059 0.000 1.059 18 Y CB 0.658 39.045 38.460 -0.122 0.000 1.298 18 Y HN 1.160 nan 8.280 nan 0.000 0.459 19 C N -0.004 119.507 119.300 0.352 0.000 3.199 19 C HA 0.494 4.958 4.460 0.006 0.000 0.392 19 C C -1.133 174.047 174.990 0.316 0.000 1.050 19 C CA -0.849 58.392 59.018 0.372 0.000 1.222 19 C CB 1.178 29.091 27.740 0.288 0.000 1.595 19 C HN 1.212 nan 8.230 nan 0.000 0.560 20 Q N 1.750 121.814 119.800 0.440 0.000 2.297 20 Q HA 0.567 4.911 4.340 0.006 0.000 0.267 20 Q C -0.836 175.339 176.000 0.290 0.000 1.006 20 Q CA 0.098 56.170 55.803 0.448 0.000 0.896 20 Q CB 0.543 29.501 28.738 0.366 0.000 1.186 20 Q HN 0.779 nan 8.270 nan 0.000 0.392 21 I N 5.365 126.109 120.570 0.291 0.000 2.330 21 I HA 0.261 4.435 4.170 0.006 0.000 0.286 21 I C -0.117 176.101 176.117 0.167 0.000 1.025 21 I CA -0.573 60.831 61.300 0.173 0.000 1.197 21 I CB 1.122 39.182 38.000 0.100 0.000 1.358 21 I HN 0.408 nan 8.210 nan 0.000 0.467 22 K N 6.120 126.591 120.400 0.118 0.000 2.270 22 K HA 0.228 4.552 4.320 0.006 0.000 0.276 22 K C 0.369 177.017 176.600 0.081 0.000 1.023 22 K CA -0.502 55.849 56.287 0.106 0.000 0.955 22 K CB 0.607 33.152 32.500 0.074 0.000 0.975 22 K HN 0.424 nan 8.250 nan 0.000 0.471 23 K N 1.014 121.477 120.400 0.106 0.000 3.020 23 K HA -0.239 4.085 4.320 0.006 0.000 0.266 23 K C 0.957 177.572 176.600 0.026 0.000 1.067 23 K CA 0.462 56.800 56.287 0.086 0.000 0.780 23 K CB -1.279 31.259 32.500 0.064 0.000 1.220 23 K HN 0.666 nan 8.250 nan 0.000 0.483 24 I N -0.118 120.430 120.570 -0.038 0.000 2.493 24 I HA -0.138 4.035 4.170 0.006 0.000 0.254 24 I C 0.128 175.983 176.117 -0.438 0.000 1.160 24 I CA 1.131 62.271 61.300 -0.267 0.000 1.445 24 I CB 0.226 37.975 38.000 -0.418 0.000 1.086 24 I HN 0.054 nan 8.210 nan 0.000 0.433 25 F N 1.004 121.015 119.950 0.102 0.000 2.538 25 F HA 0.324 4.855 4.527 0.008 0.000 0.325 25 F C -0.073 175.776 175.800 0.082 0.000 1.066 25 F CA -1.331 56.721 58.000 0.086 0.000 0.946 25 F CB 0.833 39.880 39.000 0.077 0.000 1.199 25 F HN -0.018 nan 8.300 nan 0.000 0.473 26 D N 0.077 120.637 120.400 0.266 0.000 2.277 26 D HA 0.132 4.776 4.640 0.006 0.000 0.250 26 D C 0.647 177.066 176.300 0.198 0.000 1.032 26 D CA -0.581 53.539 54.000 0.200 0.000 0.947 26 D CB 0.533 41.419 40.800 0.144 0.000 1.159 26 D HN 0.402 nan 8.370 nan 0.000 0.460 27 F N 0.776 120.757 119.950 0.053 0.000 2.250 27 F HA -0.192 4.338 4.527 0.005 0.000 0.301 27 F C 2.305 178.103 175.800 -0.003 0.000 1.077 27 F CA 1.582 59.596 58.000 0.024 0.000 1.348 27 F CB -0.233 38.780 39.000 0.022 0.000 1.040 27 F HN 0.402 nan 8.300 nan 0.000 0.509 28 S N -0.100 115.597 115.700 -0.004 0.000 2.355 28 S HA -0.140 4.334 4.470 0.006 0.000 0.222 28 S C 2.375 176.878 174.600 -0.162 0.000 1.031 28 S CA 1.184 59.324 58.200 -0.100 0.000 0.993 28 S CB -0.743 62.456 63.200 -0.001 0.000 0.859 28 S HN 0.467 nan 8.310 nan 0.000 0.453 29 A N 2.073 124.831 122.820 -0.103 0.000 1.877 29 A HA -0.002 4.322 4.320 0.006 0.000 0.216 29 A C 2.092 179.469 177.584 -0.345 0.000 1.186 29 A CA 1.547 53.471 52.037 -0.188 0.000 0.620 29 A CB -0.788 18.172 19.000 -0.068 0.000 0.822 29 A HN 0.555 nan 8.150 nan 0.000 0.443 30 I N 0.060 120.455 120.570 -0.291 0.000 2.151 30 I HA -0.259 3.915 4.170 0.006 0.000 0.243 30 I C 2.251 178.126 176.117 -0.405 0.000 1.080 30 I CA 1.894 62.990 61.300 -0.340 0.000 1.339 30 I CB -1.317 36.553 38.000 -0.216 0.000 1.039 30 I HN 0.335 nan 8.210 nan 0.000 0.409 31 K N -0.044 120.056 120.400 -0.499 0.000 2.097 31 K HA -0.131 4.193 4.320 0.006 0.000 0.206 31 K C 2.075 178.501 176.600 -0.290 0.000 1.049 31 K CA 1.763 57.787 56.287 -0.438 0.000 0.933 31 K CB -0.288 31.919 32.500 -0.487 0.000 0.717 31 K HN 0.290 nan 8.250 nan 0.000 0.442 32 T N 1.258 115.657 114.554 -0.258 0.000 2.737 32 T HA -0.079 4.274 4.350 0.006 0.000 0.265 32 T C 1.828 176.436 174.700 -0.153 0.000 1.038 32 T CA 1.143 63.145 62.100 -0.164 0.000 1.144 32 T CB -0.182 68.618 68.868 -0.112 0.000 0.866 32 T HN 0.112 nan 8.240 nan 0.000 0.434 33 I N 1.013 121.413 120.570 -0.282 0.000 2.179 33 I HA -0.248 3.925 4.170 0.006 0.000 0.242 33 I C 2.835 178.758 176.117 -0.323 0.000 1.088 33 I CA 1.425 62.531 61.300 -0.324 0.000 1.357 33 I CB -0.459 37.210 38.000 -0.553 0.000 1.051 33 I HN 0.290 nan 8.210 nan 0.000 0.409 34 Q N 0.695 120.319 119.800 -0.294 0.000 2.045 34 Q HA -0.289 4.055 4.340 0.006 0.000 0.206 34 Q C 2.284 178.147 176.000 -0.227 0.000 0.991 34 Q CA 1.972 57.627 55.803 -0.247 0.000 0.851 34 Q CB -0.150 28.454 28.738 -0.224 0.000 0.911 34 Q HN 0.449 nan 8.270 nan 0.000 0.418 35 K N -0.388 119.885 120.400 -0.212 0.000 1.984 35 K HA -0.097 4.227 4.320 0.006 0.000 0.209 35 K C 2.291 178.756 176.600 -0.226 0.000 1.046 35 K CA 1.733 57.908 56.287 -0.187 0.000 0.934 35 K CB -0.220 32.187 32.500 -0.155 0.000 0.717 35 K HN 0.158 nan 8.250 nan 0.000 0.438 36 T N 2.043 116.430 114.554 -0.278 0.000 2.665 36 T HA -0.179 4.175 4.350 0.006 0.000 0.268 36 T C 1.839 176.288 174.700 -0.418 0.000 1.035 36 T CA 1.344 63.193 62.100 -0.418 0.000 1.151 36 T CB -0.279 68.135 68.868 -0.757 0.000 0.862 36 T HN 0.106 nan 8.240 nan 0.000 0.438 37 L N 0.446 121.423 121.223 -0.410 0.000 2.141 37 L HA -0.080 4.264 4.340 0.006 0.000 0.209 37 L C 2.398 179.115 176.870 -0.255 0.000 1.094 37 L CA 1.060 55.681 54.840 -0.364 0.000 0.763 37 L CB -0.453 41.368 42.059 -0.398 0.000 0.908 37 L HN 0.150 nan 8.230 nan 0.000 0.437 38 D N -0.431 119.835 120.400 -0.224 0.000 2.117 38 D HA -0.172 4.472 4.640 0.006 0.000 0.198 38 D C 2.310 178.515 176.300 -0.158 0.000 0.982 38 D CA 0.986 54.882 54.000 -0.173 0.000 0.828 38 D CB -0.001 40.708 40.800 -0.151 0.000 0.967 38 D HN 0.324 nan 8.370 nan 0.000 0.464 39 Q N 0.190 119.887 119.800 -0.172 0.000 2.050 39 Q HA -0.063 4.281 4.340 0.006 0.000 0.202 39 Q C 2.243 178.153 176.000 -0.150 0.000 0.980 39 Q CA 1.444 57.157 55.803 -0.151 0.000 0.840 39 Q CB -0.161 28.482 28.738 -0.159 0.000 0.898 39 Q HN 0.228 nan 8.270 nan 0.000 0.424 40 A N 1.722 124.432 122.820 -0.184 0.000 1.902 40 A HA -0.251 4.073 4.320 0.006 0.000 0.217 40 A C 2.043 179.544 177.584 -0.137 0.000 1.181 40 A CA 1.769 53.707 52.037 -0.166 0.000 0.623 40 A CB -0.522 18.355 19.000 -0.205 0.000 0.818 40 A HN 0.265 nan 8.150 nan 0.000 0.443 41 K N -0.794 119.516 120.400 -0.149 0.000 2.057 41 K HA -0.262 4.062 4.320 0.006 0.000 0.207 41 K C 2.216 178.748 176.600 -0.114 0.000 1.049 41 K CA 1.864 58.070 56.287 -0.135 0.000 0.931 41 K CB -0.181 32.231 32.500 -0.147 0.000 0.714 41 K HN 0.402 nan 8.250 nan 0.000 0.440 42 Q N 1.162 120.896 119.800 -0.109 0.000 2.170 42 Q HA -0.153 4.190 4.340 0.006 0.000 0.203 42 Q C 1.338 177.291 176.000 -0.079 0.000 0.976 42 Q CA 1.868 57.616 55.803 -0.090 0.000 0.858 42 Q CB 0.126 28.812 28.738 -0.087 0.000 0.907 42 Q HN 0.468 nan 8.270 nan 0.000 0.433 43 E N -0.344 119.807 120.200 -0.081 0.000 2.076 43 E HA -0.015 4.338 4.350 0.006 0.000 0.190 43 E C 0.323 176.887 176.600 -0.060 0.000 0.979 43 E CA 0.778 57.137 56.400 -0.067 0.000 0.807 43 E CB 0.131 29.789 29.700 -0.069 0.000 0.761 43 E HN 0.325 nan 8.360 nan 0.000 0.454 44 S N 0.209 115.870 115.700 -0.066 0.000 2.687 44 S HA 0.370 4.844 4.470 0.006 0.000 0.283 44 S C -0.254 174.309 174.600 -0.061 0.000 1.170 44 S CA -0.914 57.252 58.200 -0.058 0.000 1.008 44 S CB 1.668 64.834 63.200 -0.057 0.000 1.026 44 S HN -0.025 nan 8.310 nan 0.000 0.541 45 Q N 0.457 120.226 119.800 -0.052 0.000 2.333 45 Q HA 0.638 4.981 4.340 0.006 0.000 0.265 45 Q C -1.251 174.719 176.000 -0.050 0.000 0.989 45 Q CA -0.199 55.574 55.803 -0.049 0.000 0.842 45 Q CB 1.486 30.202 28.738 -0.037 0.000 1.262 45 Q HN 0.626 nan 8.270 nan 0.000 0.451 46 I N 0.837 121.376 120.570 -0.052 0.000 2.582 46 I HA 0.358 4.532 4.170 0.006 0.000 0.292 46 I C -0.338 175.784 176.117 0.008 0.000 1.066 46 I CA -0.449 60.826 61.300 -0.042 0.000 1.053 46 I CB 2.330 40.285 38.000 -0.075 0.000 1.241 46 I HN 0.455 nan 8.210 nan 0.000 0.421 47 S N 3.271 118.991 115.700 0.034 0.000 2.747 47 S HA 0.422 4.896 4.470 0.006 0.000 0.300 47 S C 0.621 175.290 174.600 0.116 0.000 1.121 47 S CA -0.498 57.741 58.200 0.065 0.000 0.995 47 S CB 1.472 64.677 63.200 0.008 0.000 1.113 47 S HN 0.652 nan 8.310 nan 0.000 0.547 48 K N 0.250 120.660 120.400 0.017 0.000 2.444 48 K HA 0.071 4.394 4.320 0.006 0.000 0.193 48 K C 1.705 178.191 176.600 -0.190 0.000 1.024 48 K CA 0.408 56.543 56.287 -0.254 0.000 1.077 48 K CB 0.069 32.445 32.500 -0.207 0.000 0.833 48 K HN 0.760 nan 8.250 nan 0.000 0.517 49 E N 0.334 120.480 120.200 -0.090 0.000 2.112 49 E HA -0.192 4.162 4.350 0.006 0.000 0.190 49 E C 1.778 178.329 176.600 -0.080 0.000 0.979 49 E CA 0.935 57.275 56.400 -0.100 0.000 0.814 49 E CB 0.058 29.726 29.700 -0.054 0.000 0.762 49 E HN -0.129 nan 8.360 nan 0.000 0.460 50 K N 0.981 121.379 120.400 -0.005 0.000 2.217 50 K HA -0.005 4.318 4.320 0.006 0.000 0.202 50 K C 1.874 178.590 176.600 0.193 0.000 1.051 50 K CA 0.782 57.121 56.287 0.086 0.000 0.952 50 K CB -0.271 32.293 32.500 0.106 0.000 0.736 50 K HN 0.185 nan 8.250 nan 0.000 0.453 51 V N -0.177 119.853 119.914 0.194 0.000 2.649 51 V HA -0.116 4.008 4.120 0.006 0.000 0.248 51 V C 1.503 177.644 176.094 0.078 0.000 1.054 51 V CA 1.995 64.427 62.300 0.221 0.000 1.073 51 V CB -0.163 31.762 31.823 0.169 0.000 0.699 51 V HN 0.374 nan 8.190 nan 0.000 0.463 52 T N 0.766 115.318 114.554 -0.004 0.000 2.777 52 T HA -0.061 4.292 4.350 0.006 0.000 0.266 52 T C 1.782 176.537 174.700 0.092 0.000 1.040 52 T CA 1.777 63.879 62.100 0.003 0.000 1.141 52 T CB -0.206 68.626 68.868 -0.061 0.000 0.868 52 T HN 0.388 nan 8.240 nan 0.000 0.444 53 L N 0.381 121.654 121.223 0.083 0.000 2.093 53 L HA -0.047 4.296 4.340 0.006 0.000 0.208 53 L C 2.610 179.781 176.870 0.503 0.000 1.085 53 L CA 1.308 56.292 54.840 0.240 0.000 0.755 53 L CB -0.451 41.674 42.059 0.110 0.000 0.904 53 L HN 0.197 nan 8.230 nan 0.000 0.435 54 K N -0.022 120.599 120.400 0.369 0.000 2.211 54 K HA -0.108 4.216 4.320 0.006 0.000 0.203 54 K C 1.094 177.878 176.600 0.306 0.000 1.050 54 K CA 0.916 57.422 56.287 0.364 0.000 0.945 54 K CB 0.110 32.676 32.500 0.111 0.000 0.732 54 K HN 0.119 nan 8.250 nan 0.000 0.451 55 L N -0.424 120.929 121.223 0.217 0.000 2.872 55 L HA 0.240 4.584 4.340 0.006 0.000 0.245 55 L C 0.620 177.714 176.870 0.374 0.000 1.211 55 L CA 0.312 55.243 54.840 0.153 0.000 1.013 55 L CB 0.778 42.829 42.059 -0.012 0.000 1.326 55 L HN 0.272 nan 8.230 nan 0.000 0.525 56 G N -0.989 108.096 108.800 0.475 0.000 2.130 56 G HA2 -0.064 3.899 3.960 0.006 0.000 0.216 56 G HA3 -0.064 3.899 3.960 0.006 0.000 0.216 56 G C 0.973 176.042 174.900 0.281 0.000 0.999 56 G CA -0.023 45.278 45.100 0.334 0.000 0.686 56 G HN 0.829 nan 8.290 nan 0.000 0.515 57 G N -1.102 107.886 108.800 0.313 0.000 2.143 57 G HA2 -0.227 3.737 3.960 0.006 0.000 0.248 57 G HA3 -0.227 3.737 3.960 0.006 0.000 0.248 57 G C 0.940 175.968 174.900 0.213 0.000 0.991 57 G CA 0.665 45.934 45.100 0.283 0.000 0.689 57 G HN 0.995 nan 8.290 nan 0.000 0.522 58 I N 0.694 121.391 120.570 0.211 0.000 3.251 58 I HA 0.109 4.283 4.170 0.006 0.000 0.277 58 I C 1.357 177.531 176.117 0.096 0.000 1.268 58 I CA 0.958 62.362 61.300 0.173 0.000 1.449 58 I CB -0.917 37.209 38.000 0.210 0.000 1.083 58 I HN 0.436 nan 8.210 nan 0.000 0.464 59 D N 1.794 122.235 120.400 0.068 0.000 2.751 59 D HA -0.226 4.418 4.640 0.006 0.000 0.233 59 D C 0.031 176.340 176.300 0.014 0.000 1.149 59 D CA 0.961 54.979 54.000 0.030 0.000 0.682 59 D CB -0.442 40.380 40.800 0.037 0.000 1.068 59 D HN 0.506 nan 8.370 nan 0.000 0.429 60 D N -1.115 119.287 120.400 0.003 0.000 2.462 60 D HA 0.158 4.802 4.640 0.006 0.000 0.221 60 D C 0.303 176.579 176.300 -0.041 0.000 1.173 60 D CA -0.462 53.529 54.000 -0.016 0.000 0.831 60 D CB -0.186 40.603 40.800 -0.018 0.000 1.001 60 D HN 0.248 nan 8.370 nan 0.000 0.499 61 I N 1.623 122.166 120.570 -0.046 0.000 2.436 61 I HA 0.118 4.291 4.170 0.006 0.000 0.289 61 I C 0.404 176.507 176.117 -0.022 0.000 1.083 61 I CA 0.054 61.315 61.300 -0.066 0.000 1.372 61 I CB 0.838 38.780 38.000 -0.096 0.000 1.408 61 I HN -0.155 nan 8.210 nan 0.000 0.516 62 D N 4.421 124.822 120.400 0.002 0.000 2.980 62 D HA 0.143 4.786 4.640 0.006 0.000 0.333 62 D C 0.024 176.393 176.300 0.114 0.000 1.356 62 D CA -0.147 53.900 54.000 0.078 0.000 0.847 62 D CB 0.316 41.157 40.800 0.069 0.000 1.122 62 D HN 0.569 nan 8.370 nan 0.000 0.475 63 T N -3.046 111.589 114.554 0.134 0.000 2.897 63 T HA 0.321 4.674 4.350 0.006 0.000 0.278 63 T C 0.989 175.775 174.700 0.143 0.000 0.981 63 T CA -0.664 61.536 62.100 0.168 0.000 0.973 63 T CB 1.983 71.027 68.868 0.293 0.000 1.092 63 T HN -0.052 nan 8.240 nan 0.000 0.543 64 N N -0.381 118.323 118.700 0.006 0.000 2.420 64 N HA 0.076 4.820 4.740 0.006 0.000 0.185 64 N C -0.424 174.895 175.510 -0.318 0.000 1.033 64 N CA 0.323 53.302 53.050 -0.118 0.000 0.879 64 N CB 0.469 38.869 38.487 -0.146 0.000 1.071 64 N HN 0.619 nan 8.380 nan 0.000 0.437 65 D N -0.503 119.720 120.400 -0.294 0.000 2.168 65 D HA 0.210 4.854 4.640 0.006 0.000 0.246 65 D C -0.961 175.084 176.300 -0.425 0.000 1.050 65 D CA -0.087 53.642 54.000 -0.451 0.000 0.857 65 D CB 1.270 41.920 40.800 -0.250 0.000 1.169 65 D HN 0.510 nan 8.370 nan 0.000 0.453 66 H N -1.044 117.935 119.070 -0.151 0.000 2.562 66 H HA 0.550 5.109 4.556 0.005 0.000 0.230 66 H C -1.035 173.934 175.328 -0.598 0.000 1.415 66 H CA -0.845 55.031 56.048 -0.286 0.000 1.454 66 H CB 0.223 29.974 29.762 -0.018 0.000 1.716 66 H HN 0.284 nan 8.280 nan 0.000 0.538 67 A N 1.793 124.245 122.820 -0.613 0.000 2.303 67 A HA 0.592 4.916 4.320 0.006 0.000 0.320 67 A C -1.317 175.961 177.584 -0.511 0.000 1.192 67 A CA -0.743 51.006 52.037 -0.481 0.000 0.821 67 A CB 0.432 19.268 19.000 -0.274 0.000 1.188 67 A HN 0.451 nan 8.150 nan 0.000 0.492 68 Y N 1.224 121.491 120.300 -0.055 0.000 2.326 68 Y HA 0.353 4.906 4.550 0.005 0.000 0.337 68 Y C 0.295 176.220 175.900 0.042 0.000 1.023 68 Y CA -0.489 57.607 58.100 -0.006 0.000 1.143 68 Y CB 0.932 39.416 38.460 0.041 0.000 1.183 68 Y HN 0.823 nan 8.280 nan 0.000 0.485 69 D N 2.111 122.648 120.400 0.229 0.000 2.716 69 D HA -0.217 4.426 4.640 0.006 0.000 0.239 69 D C 0.843 177.223 176.300 0.133 0.000 1.125 69 D CA 0.598 54.718 54.000 0.200 0.000 0.681 69 D CB -0.885 40.031 40.800 0.192 0.000 1.070 69 D HN 0.692 nan 8.370 nan 0.000 0.432 70 L N -0.970 120.313 121.223 0.101 0.000 2.083 70 L HA -0.114 4.230 4.340 0.006 0.000 0.209 70 L C 1.497 178.366 176.870 -0.002 0.000 1.083 70 L CA 1.195 56.043 54.840 0.014 0.000 0.752 70 L CB -0.126 41.904 42.059 -0.047 0.000 0.899 70 L HN 0.221 nan 8.230 nan 0.000 0.433 71 V N -3.892 116.061 119.914 0.065 0.000 2.864 71 V HA 0.427 4.551 4.120 0.006 0.000 0.314 71 V C -0.284 175.920 176.094 0.183 0.000 1.073 71 V CA -1.293 61.034 62.300 0.044 0.000 0.956 71 V CB 1.874 33.653 31.823 -0.072 0.000 1.023 71 V HN 0.000 nan 8.190 nan 0.000 0.435 72 K N 0.965 121.460 120.400 0.158 0.000 2.127 72 K HA 0.343 4.666 4.320 0.006 0.000 0.240 72 K C 0.883 177.606 176.600 0.206 0.000 1.024 72 K CA 0.187 56.593 56.287 0.199 0.000 0.918 72 K CB 0.641 33.224 32.500 0.137 0.000 1.108 72 K HN 0.911 nan 8.250 nan 0.000 0.485 73 Y N 0.159 120.563 120.300 0.174 0.000 2.315 73 Y HA -0.235 4.318 4.550 0.005 0.000 0.288 73 Y C 1.387 177.340 175.900 0.089 0.000 1.154 73 Y CA 1.676 59.853 58.100 0.128 0.000 1.229 73 Y CB -0.480 38.045 38.460 0.110 0.000 0.980 73 Y HN 0.679 nan 8.280 nan 0.000 0.540 74 D N -0.079 119.784 120.400 -0.896 0.000 2.162 74 D HA -0.217 4.427 4.640 0.006 0.000 0.203 74 D C 1.871 178.056 176.300 -0.193 0.000 0.967 74 D CA 0.899 54.510 54.000 -0.649 0.000 0.840 74 D CB -1.228 39.151 40.800 -0.701 0.000 0.972 74 D HN 0.407 nan 8.370 nan 0.000 0.482 75 F N 1.851 121.695 119.950 -0.177 0.000 2.095 75 F HA -0.183 4.348 4.527 0.006 0.000 0.298 75 F C 2.091 177.888 175.800 -0.006 0.000 1.104 75 F CA 1.319 59.301 58.000 -0.030 0.000 1.232 75 F CB -0.334 38.677 39.000 0.018 0.000 0.987 75 F HN -0.118 nan 8.300 nan 0.000 0.475 76 V N -0.588 119.253 119.914 -0.122 0.000 2.343 76 V HA -0.280 3.844 4.120 0.006 0.000 0.247 76 V C 2.675 178.304 176.094 -0.775 0.000 1.051 76 V CA 1.974 63.985 62.300 -0.482 0.000 1.036 76 V CB -1.053 30.739 31.823 -0.051 0.000 0.654 76 V HN 0.528 nan 8.190 nan 0.000 0.451 77 S N 0.294 115.778 115.700 -0.360 0.000 2.382 77 S HA -0.216 4.258 4.470 0.006 0.000 0.228 77 S C 2.335 176.765 174.600 -0.284 0.000 1.027 77 S CA 1.910 59.959 58.200 -0.253 0.000 0.991 77 S CB -0.474 62.670 63.200 -0.092 0.000 0.823 77 S HN 0.774 nan 8.310 nan 0.000 0.469 78 S N 0.636 116.165 115.700 -0.285 0.000 2.440 78 S HA -0.142 4.332 4.470 0.006 0.000 0.240 78 S C 1.335 175.888 174.600 -0.078 0.000 1.014 78 S CA 1.519 59.624 58.200 -0.158 0.000 0.980 78 S CB -0.732 62.395 63.200 -0.122 0.000 0.775 78 S HN 0.838 nan 8.310 nan 0.000 0.499 79 F N -2.322 117.515 119.950 -0.188 0.000 2.817 79 F HA 0.589 5.118 4.527 0.005 0.000 0.333 79 F C 1.296 177.150 175.800 0.090 0.000 1.085 79 F CA -0.750 57.205 58.000 -0.075 0.000 1.170 79 F CB 0.183 39.074 39.000 -0.182 0.000 1.066 79 F HN 0.077 nan 8.300 nan 0.000 0.564 80 I N 0.956 121.286 120.570 -0.400 0.000 3.172 80 I HA 0.001 4.175 4.170 0.006 0.000 0.278 80 I C 2.427 178.510 176.117 -0.055 0.000 1.174 80 I CA 0.848 62.057 61.300 -0.152 0.000 1.445 80 I CB -0.684 37.127 38.000 -0.315 0.000 1.175 80 I HN 0.347 nan 8.210 nan 0.000 0.447 81 Q N 1.781 121.525 119.800 -0.093 0.000 2.135 81 Q HA -0.234 4.110 4.340 0.006 0.000 0.204 81 Q C 1.557 177.542 176.000 -0.025 0.000 0.981 81 Q CA 2.104 57.879 55.803 -0.046 0.000 0.856 81 Q CB 0.007 28.721 28.738 -0.041 0.000 0.902 81 Q HN 0.648 nan 8.270 nan 0.000 0.425 82 E N -0.677 119.517 120.200 -0.011 0.000 2.515 82 E HA -0.117 4.237 4.350 0.006 0.000 0.201 82 E C 0.951 177.537 176.600 -0.025 0.000 1.071 82 E CA 0.454 56.848 56.400 -0.009 0.000 0.880 82 E CB 0.213 29.918 29.700 0.009 0.000 0.828 82 E HN 0.194 nan 8.360 nan 0.000 0.540 83 K N 0.362 120.745 120.400 -0.027 0.000 2.391 83 K HA 0.197 4.521 4.320 0.006 0.000 0.197 83 K C 1.910 178.460 176.600 -0.084 0.000 1.087 83 K CA -0.037 56.208 56.287 -0.069 0.000 1.012 83 K CB 0.260 32.712 32.500 -0.079 0.000 0.925 83 K HN 0.192 nan 8.250 nan 0.000 0.547 84 L N 1.170 122.360 121.223 -0.055 0.000 2.129 84 L HA -0.189 4.155 4.340 0.006 0.000 0.212 84 L C 2.495 179.324 176.870 -0.068 0.000 1.087 84 L CA 1.458 56.264 54.840 -0.056 0.000 0.757 84 L CB -0.843 41.201 42.059 -0.025 0.000 0.896 84 L HN 0.091 nan 8.230 nan 0.000 0.434 85 A N 0.397 123.181 122.820 -0.061 0.000 1.883 85 A HA -0.248 4.076 4.320 0.006 0.000 0.217 85 A C 2.235 179.791 177.584 -0.047 0.000 1.186 85 A CA 1.945 53.950 52.037 -0.054 0.000 0.624 85 A CB -0.681 18.282 19.000 -0.060 0.000 0.822 85 A HN 0.357 nan 8.150 nan 0.000 0.444 86 L N -0.331 120.847 121.223 -0.076 0.000 2.093 86 L HA -0.062 4.282 4.340 0.006 0.000 0.208 86 L C 2.175 178.971 176.870 -0.124 0.000 1.085 86 L CA 1.589 56.387 54.840 -0.069 0.000 0.755 86 L CB -0.391 41.601 42.059 -0.113 0.000 0.904 86 L HN 0.405 nan 8.230 nan 0.000 0.435 87 L N -0.833 120.252 121.223 -0.230 0.000 2.068 87 L HA -0.110 4.233 4.340 0.006 0.000 0.204 87 L C 2.321 179.042 176.870 -0.250 0.000 1.076 87 L CA 0.904 55.498 54.840 -0.411 0.000 0.753 87 L CB -0.954 40.811 42.059 -0.489 0.000 0.910 87 L HN 0.270 nan 8.230 nan 0.000 0.439 88 N N -0.222 118.400 118.700 -0.130 0.000 2.137 88 N HA -0.266 4.478 4.740 0.006 0.000 0.190 88 N C 1.700 177.174 175.510 -0.061 0.000 1.017 88 N CA 1.527 54.526 53.050 -0.086 0.000 0.859 88 N CB -0.411 38.049 38.487 -0.044 0.000 1.002 88 N HN 0.326 nan 8.380 nan 0.000 0.428 89 Y N 1.487 121.699 120.300 -0.148 0.000 2.092 89 Y HA -0.015 4.540 4.550 0.009 0.000 0.282 89 Y C 2.278 178.103 175.900 -0.124 0.000 1.126 89 Y CA 1.174 59.203 58.100 -0.119 0.000 1.111 89 Y CB -0.728 37.670 38.460 -0.102 0.000 0.987 89 Y HN -0.042 nan 8.280 nan 0.000 0.489 90 I N 0.064 120.456 120.570 -0.297 0.000 2.185 90 I HA -0.393 3.781 4.170 0.006 0.000 0.246 90 I C 2.104 178.005 176.117 -0.359 0.000 1.088 90 I CA 2.345 63.428 61.300 -0.361 0.000 1.347 90 I CB -0.686 37.134 38.000 -0.301 0.000 1.041 90 I HN 0.476 nan 8.210 nan 0.000 0.415 91 T N -2.750 111.582 114.554 -0.369 0.000 3.040 91 T HA 0.286 4.640 4.350 0.006 0.000 0.250 91 T C 1.514 176.060 174.700 -0.255 0.000 1.058 91 T CA 0.367 62.252 62.100 -0.359 0.000 0.988 91 T CB 0.502 69.129 68.868 -0.401 0.000 0.993 91 T HN 0.513 nan 8.240 nan 0.000 0.519 92 G N 1.903 110.565 108.800 -0.229 0.000 2.258 92 G HA2 -0.247 3.717 3.960 0.006 0.000 0.274 92 G HA3 -0.247 3.717 3.960 0.006 0.000 0.274 92 G C 0.088 174.880 174.900 -0.181 0.000 1.021 92 G CA 0.545 45.545 45.100 -0.167 0.000 0.798 92 G HN 0.585 nan 8.290 nan 0.000 0.507 93 K N -0.455 119.798 120.400 -0.246 0.000 2.354 93 K HA 0.424 4.748 4.320 0.006 0.000 0.238 93 K C -0.201 176.320 176.600 -0.131 0.000 1.068 93 K CA -0.961 55.173 56.287 -0.256 0.000 0.925 93 K CB 0.941 33.115 32.500 -0.544 0.000 1.286 93 K HN 0.168 nan 8.250 nan 0.000 0.500 94 N N 1.581 120.242 118.700 -0.065 0.000 2.682 94 N HA 0.210 4.954 4.740 0.006 0.000 0.252 94 N C -1.035 174.511 175.510 0.059 0.000 1.081 94 N CA -0.163 52.879 53.050 -0.014 0.000 0.844 94 N CB 0.443 38.913 38.487 -0.028 0.000 1.167 94 N HN 0.324 nan 8.380 nan 0.000 0.523 95 L N 2.895 124.152 121.223 0.056 0.000 2.380 95 L HA 0.325 4.668 4.340 0.006 0.000 0.273 95 L C 0.290 177.237 176.870 0.129 0.000 1.138 95 L CA 0.153 55.066 54.840 0.121 0.000 0.832 95 L CB 0.926 43.057 42.059 0.120 0.000 1.124 95 L HN 0.385 nan 8.230 nan 0.000 0.454 96 M N 4.099 123.799 119.600 0.167 0.000 2.227 96 M HA 0.427 4.911 4.480 0.006 0.000 0.335 96 M C -0.432 175.959 176.300 0.151 0.000 1.053 96 M CA -0.492 54.899 55.300 0.152 0.000 0.973 96 M CB 2.101 34.802 32.600 0.169 0.000 1.623 96 M HN 0.386 nan 8.290 nan 0.000 0.434 97 I N 3.894 124.536 120.570 0.121 0.000 2.683 97 I HA -0.094 4.080 4.170 0.006 0.000 0.286 97 I C 0.605 176.818 176.117 0.159 0.000 1.175 97 I CA 0.378 61.749 61.300 0.118 0.000 1.429 97 I CB 0.508 38.565 38.000 0.094 0.000 1.371 97 I HN 0.806 nan 8.210 nan 0.000 0.569 98 M N 4.703 124.412 119.600 0.183 0.000 3.200 98 M HA 0.219 4.702 4.480 0.006 0.000 0.175 98 M C 0.193 176.689 176.300 0.327 0.000 1.847 98 M CA 0.724 56.200 55.300 0.294 0.000 1.562 98 M CB -0.187 32.700 32.600 0.477 0.000 0.969 98 M HN 0.588 nan 8.290 nan 0.000 0.588 99 H N 0.239 119.379 119.070 0.116 0.000 2.797 99 H HA 0.708 5.268 4.556 0.007 0.000 0.362 99 H C -1.425 173.933 175.328 0.050 0.000 1.183 99 H CA -0.922 55.184 56.048 0.097 0.000 1.197 99 H CB 0.399 30.213 29.762 0.088 0.000 1.835 99 H HN 0.346 nan 8.280 nan 0.000 0.567 100 N N -0.336 118.422 118.700 0.096 0.000 2.647 100 N HA 0.673 5.416 4.740 0.006 0.000 0.266 100 N C -1.691 173.833 175.510 0.024 0.000 1.373 100 N CA -0.819 52.186 53.050 -0.076 0.000 0.807 100 N CB 2.297 40.723 38.487 -0.102 0.000 1.513 100 N HN 0.941 nan 8.380 nan 0.000 0.505 101 A N -0.379 122.362 122.820 -0.132 0.000 2.556 101 A HA 0.762 5.086 4.320 0.006 0.000 0.294 101 A C -1.946 175.482 177.584 -0.259 0.000 1.091 101 A CA -0.712 51.210 52.037 -0.192 0.000 0.704 101 A CB 1.265 20.112 19.000 -0.255 0.000 1.300 101 A HN 0.798 nan 8.150 nan 0.000 0.406 102 L N 0.851 121.834 121.223 -0.399 0.000 2.349 102 L HA 0.880 5.224 4.340 0.006 0.000 0.278 102 L C -1.995 174.578 176.870 -0.495 0.000 0.996 102 L CA -0.239 54.468 54.840 -0.222 0.000 0.825 102 L CB 0.785 42.809 42.059 -0.059 0.000 1.243 102 L HN 0.496 nan 8.230 nan 0.000 0.412 103 F N 2.975 122.948 119.950 0.038 0.000 2.508 103 F HA 0.818 5.349 4.527 0.006 0.000 0.325 103 F C 0.313 176.113 175.800 0.000 0.000 1.090 103 F CA -0.290 57.726 58.000 0.027 0.000 0.945 103 F CB 2.365 41.439 39.000 0.124 0.000 1.156 103 F HN 0.609 nan 8.300 nan 0.000 0.463 104 S N 1.253 117.043 115.700 0.150 0.000 2.588 104 S HA 0.930 5.403 4.470 0.006 0.000 0.275 104 S C -1.138 173.486 174.600 0.040 0.000 1.130 104 S CA -0.825 57.410 58.200 0.060 0.000 0.855 104 S CB 1.776 64.956 63.200 -0.033 0.000 1.116 104 S HN 0.930 nan 8.310 nan 0.000 0.472 105 V N -1.363 118.560 119.914 0.016 0.000 2.925 105 V HA 0.743 4.866 4.120 0.006 0.000 0.311 105 V C -0.767 175.298 176.094 -0.049 0.000 1.104 105 V CA -0.898 61.392 62.300 -0.017 0.000 0.954 105 V CB 1.305 33.151 31.823 0.039 0.000 1.022 105 V HN 1.020 nan 8.190 nan 0.000 0.427 106 E N 3.044 123.153 120.200 -0.152 0.000 2.280 106 E HA 0.510 4.864 4.350 0.006 0.000 0.261 106 E C -2.637 174.001 176.600 0.063 0.000 1.088 106 E CA -2.120 54.223 56.400 -0.095 0.000 0.915 106 E CB 1.174 30.743 29.700 -0.219 0.000 1.141 106 E HN 0.615 nan 8.360 nan 0.000 0.433 107 P HA 0.028 nan 4.420 nan 0.000 0.268 107 P C -1.064 176.370 177.300 0.224 0.000 1.205 107 P CA 0.375 63.566 63.100 0.152 0.000 0.771 107 P CB 0.232 32.004 31.700 0.120 0.000 0.858 108 N N -1.188 117.601 118.700 0.149 0.000 2.776 108 N HA -0.201 4.543 4.740 0.006 0.000 0.249 108 N C -0.591 174.926 175.510 0.012 0.000 1.111 108 N CA 0.462 53.554 53.050 0.070 0.000 0.711 108 N CB -1.660 36.840 38.487 0.022 0.000 1.065 108 N HN 0.612 nan 8.380 nan 0.000 0.556 109 H N -0.581 118.488 119.070 -0.001 0.000 2.670 109 H HA 0.370 4.929 4.556 0.006 0.000 0.361 109 H C 0.763 176.071 175.328 -0.034 0.000 1.169 109 H CA -0.651 55.391 56.048 -0.011 0.000 1.198 109 H CB 1.206 30.969 29.762 0.003 0.000 1.700 109 H HN -0.032 nan 8.280 nan 0.000 0.542 110 K N 1.296 121.723 120.400 0.046 0.000 2.305 110 K HA 0.116 4.439 4.320 0.006 0.000 0.199 110 K C 1.019 177.581 176.600 -0.063 0.000 1.047 110 K CA 0.541 56.803 56.287 -0.041 0.000 0.976 110 K CB 0.221 32.679 32.500 -0.070 0.000 0.765 110 K HN 0.879 nan 8.250 nan 0.000 0.474 111 G N 1.816 110.614 108.800 -0.003 0.000 2.566 111 G HA2 -0.325 3.639 3.960 0.006 0.000 0.280 111 G HA3 -0.325 3.639 3.960 0.006 0.000 0.280 111 G C -0.273 174.556 174.900 -0.118 0.000 1.225 111 G CA -0.250 44.826 45.100 -0.041 0.000 0.966 111 G HN 0.156 nan 8.290 nan 0.000 0.560 112 L N 2.488 123.587 121.223 -0.206 0.000 2.350 112 L HA 0.478 4.822 4.340 0.006 0.000 0.275 112 L C -1.746 174.945 176.870 -0.298 0.000 1.099 112 L CA -1.813 52.855 54.840 -0.288 0.000 0.808 112 L CB 1.361 43.173 42.059 -0.411 0.000 1.149 112 L HN 0.388 nan 8.230 nan 0.000 0.442 113 P HA 0.081 nan 4.420 nan 0.000 0.278 113 P C -1.172 176.006 177.300 -0.204 0.000 1.266 113 P CA -0.862 62.090 63.100 -0.247 0.000 0.807 113 P CB 0.358 31.981 31.700 -0.128 0.000 1.094 114 W N 1.655 122.862 121.300 -0.156 0.000 2.435 114 W HA 0.054 4.716 4.660 0.003 0.000 0.337 114 W C 1.304 177.726 176.519 -0.163 0.000 1.300 114 W CA 1.058 58.280 57.345 -0.206 0.000 1.298 114 W CB -0.344 28.989 29.460 -0.212 0.000 1.217 114 W HN 0.448 nan 8.180 nan 0.000 0.565 115 H N 0.444 119.396 119.070 -0.196 0.000 2.981 115 H HA 0.595 5.156 4.556 0.009 0.000 0.327 115 H C -0.997 174.154 175.328 -0.296 0.000 1.342 115 H CA -1.007 54.839 56.048 -0.337 0.000 1.123 115 H CB 0.289 29.838 29.762 -0.354 0.000 1.851 115 H HN 0.296 nan 8.280 nan 0.000 0.531 116 V N -2.018 117.697 119.914 -0.331 0.000 3.284 116 V HA 0.731 4.854 4.120 0.006 0.000 0.309 116 V C 1.173 177.256 176.094 -0.019 0.000 1.190 116 V CA -0.393 61.837 62.300 -0.118 0.000 1.038 116 V CB 1.065 32.904 31.823 0.027 0.000 1.198 116 V HN 0.991 nan 8.190 nan 0.000 0.465 117 G N -1.001 107.885 108.800 0.144 0.000 3.279 117 G HA2 0.129 4.093 3.960 0.006 0.000 0.230 117 G HA3 0.129 4.093 3.960 0.006 0.000 0.230 117 G C 0.891 175.851 174.900 0.100 0.000 1.230 117 G CA 0.650 45.915 45.100 0.275 0.000 0.891 117 G HN 0.793 nan 8.290 nan 0.000 0.518 118 V N 0.817 120.490 119.914 -0.401 0.000 2.490 118 V HA -0.036 4.088 4.120 0.006 0.000 0.250 118 V C 2.646 178.551 176.094 -0.315 0.000 1.061 118 V CA 2.654 64.516 62.300 -0.730 0.000 1.064 118 V CB -0.284 30.785 31.823 -1.256 0.000 0.670 118 V HN 0.360 nan 8.190 nan 0.000 0.461 119 G N -1.055 107.576 108.800 -0.282 0.000 2.394 119 G HA2 -0.176 3.788 3.960 0.006 0.000 0.215 119 G HA3 -0.176 3.788 3.960 0.006 0.000 0.215 119 G C 1.755 176.587 174.900 -0.113 0.000 1.165 119 G CA 0.966 46.014 45.100 -0.088 0.000 0.784 119 G HN 0.562 nan 8.290 nan 0.000 0.535 120 S N 0.628 116.289 115.700 -0.065 0.000 2.383 120 S HA 0.011 4.485 4.470 0.006 0.000 0.227 120 S C 1.101 175.462 174.600 -0.398 0.000 1.026 120 S CA 0.656 58.741 58.200 -0.192 0.000 0.981 120 S CB -0.253 62.827 63.200 -0.199 0.000 0.818 120 S HN 0.310 nan 8.310 nan 0.000 0.472 121 F N 1.957 121.854 119.950 -0.088 0.000 2.925 121 F HA 0.278 4.809 4.527 0.007 0.000 0.302 121 F C 1.814 177.446 175.800 -0.280 0.000 1.189 121 F CA -0.561 57.279 58.000 -0.267 0.000 1.346 121 F CB -0.371 38.525 39.000 -0.174 0.000 0.954 121 F HN 0.126 nan 8.300 nan 0.000 0.506 122 S N 0.426 116.054 115.700 -0.120 0.000 2.383 122 S HA -0.273 4.200 4.470 0.006 0.000 0.229 122 S C 1.615 176.263 174.600 0.079 0.000 1.030 122 S CA 1.271 59.506 58.200 0.058 0.000 1.002 122 S CB -1.034 62.085 63.200 -0.135 0.000 0.829 122 S HN 0.541 nan 8.310 nan 0.000 0.467 123 F N 2.911 122.881 119.950 0.033 0.000 2.773 123 F HA 0.424 4.956 4.527 0.007 0.000 0.304 123 F C 0.599 176.443 175.800 0.074 0.000 1.129 123 F CA -0.360 57.659 58.000 0.031 0.000 1.378 123 F CB -1.088 37.875 39.000 -0.062 0.000 1.095 123 F HN 0.190 nan 8.300 nan 0.000 0.565 124 T N -1.782 112.661 114.554 -0.186 0.000 2.885 124 T HA 0.396 4.749 4.350 0.006 0.000 0.285 124 T C -0.416 174.306 174.700 0.036 0.000 1.019 124 T CA -1.094 60.979 62.100 -0.045 0.000 1.010 124 T CB 1.828 70.638 68.868 -0.097 0.000 1.022 124 T HN 0.146 nan 8.240 nan 0.000 0.466 125 K N 1.772 122.195 120.400 0.039 0.000 2.485 125 K HA 0.079 4.403 4.320 0.006 0.000 0.277 125 K C 1.332 177.944 176.600 0.021 0.000 0.990 125 K CA -0.002 56.312 56.287 0.044 0.000 0.994 125 K CB 0.278 32.791 32.500 0.020 0.000 0.906 125 K HN 0.684 nan 8.250 nan 0.000 0.488 126 T N 1.911 116.485 114.554 0.034 0.000 2.720 126 T HA -0.170 4.183 4.350 0.006 0.000 0.268 126 T C 1.517 176.174 174.700 -0.073 0.000 1.037 126 T CA 1.723 63.777 62.100 -0.077 0.000 1.144 126 T CB -0.063 68.783 68.868 -0.037 0.000 0.864 126 T HN 0.717 nan 8.240 nan 0.000 0.444 127 E N 1.315 121.513 120.200 -0.003 0.000 2.481 127 E HA -0.004 4.350 4.350 0.006 0.000 0.195 127 E C -0.334 176.312 176.600 0.076 0.000 1.047 127 E CA 0.286 56.710 56.400 0.040 0.000 0.867 127 E CB -0.177 29.537 29.700 0.022 0.000 0.858 127 E HN 0.340 nan 8.360 nan 0.000 0.513 128 D N 0.978 121.400 120.400 0.037 0.000 2.304 128 D HA 0.198 4.841 4.640 0.006 0.000 0.247 128 D C -0.649 175.667 176.300 0.027 0.000 1.089 128 D CA -0.563 53.474 54.000 0.061 0.000 0.910 128 D CB 0.440 41.265 40.800 0.041 0.000 1.199 128 D HN -0.036 nan 8.370 nan 0.000 0.426 129 F N 1.008 120.924 119.950 -0.056 0.000 2.553 129 F HA 0.410 4.938 4.527 0.001 0.000 0.356 129 F C 0.813 176.445 175.800 -0.279 0.000 1.142 129 F CA 0.509 58.434 58.000 -0.125 0.000 1.322 129 F CB 0.563 39.541 39.000 -0.036 0.000 1.126 129 F HN 0.238 nan 8.300 nan 0.000 0.599 130 G N 2.558 110.480 108.800 -1.464 0.000 2.759 130 G HA2 0.744 4.708 3.960 0.006 0.000 0.297 130 G HA3 0.744 4.708 3.960 0.006 0.000 0.297 130 G C -2.175 171.754 174.900 -1.619 0.000 1.434 130 G CA -0.202 43.996 45.100 -1.504 0.000 0.980 130 G HN 1.078 nan 8.290 nan 0.000 0.531 131 A N 0.501 122.776 122.820 -0.909 0.000 2.599 131 A HA 0.959 5.282 4.320 0.006 0.000 0.290 131 A C -0.548 176.814 177.584 -0.371 0.000 1.101 131 A CA -0.542 51.069 52.037 -0.710 0.000 0.674 131 A CB 1.536 20.155 19.000 -0.634 0.000 1.277 131 A HN 1.411 nan 8.150 nan 0.000 0.419 132 S N -0.523 114.742 115.700 -0.724 0.000 2.569 132 S HA 0.724 5.198 4.470 0.006 0.000 0.280 132 S C -1.022 173.377 174.600 -0.335 0.000 1.111 132 S CA -0.392 57.493 58.200 -0.526 0.000 0.887 132 S CB 1.315 64.066 63.200 -0.748 0.000 1.095 132 S HN 0.587 nan 8.310 nan 0.000 0.476 133 I N 1.652 122.244 120.570 0.037 0.000 2.378 133 I HA 0.379 4.552 4.170 0.006 0.000 0.291 133 I C -1.269 175.062 176.117 0.356 0.000 0.992 133 I CA -0.487 60.986 61.300 0.288 0.000 1.154 133 I CB 1.313 39.526 38.000 0.355 0.000 1.315 133 I HN 0.665 nan 8.210 nan 0.000 0.448 134 W N 8.666 130.161 121.300 0.324 0.000 2.329 134 W HA 0.635 5.298 4.660 0.006 0.000 0.312 134 W C -1.249 175.426 176.519 0.261 0.000 1.054 134 W CA -0.560 56.971 57.345 0.311 0.000 1.245 134 W CB 0.909 30.631 29.460 0.437 0.000 1.255 134 W HN 0.289 nan 8.180 nan 0.000 0.436 135 I N 9.860 130.330 120.570 -0.167 0.000 2.359 135 I HA 0.261 4.434 4.170 0.006 0.000 0.284 135 I C -1.898 173.882 176.117 -0.562 0.000 1.018 135 I CA -2.258 58.919 61.300 -0.205 0.000 1.173 135 I CB 1.087 39.044 38.000 -0.072 0.000 1.326 135 I HN 0.184 nan 8.210 nan 0.000 0.462 136 P HA 0.107 nan 4.420 nan 0.000 0.271 136 P C 0.357 177.475 177.300 -0.303 0.000 1.226 136 P CA 0.038 62.727 63.100 -0.685 0.000 0.765 136 P CB 0.613 32.000 31.700 -0.521 0.000 0.835 137 L N 1.653 122.715 121.223 -0.268 0.000 2.628 137 L HA 0.265 4.609 4.340 0.006 0.000 0.229 137 L C 0.221 176.986 176.870 -0.175 0.000 1.137 137 L CA 0.563 55.289 54.840 -0.189 0.000 0.909 137 L CB -0.114 41.832 42.059 -0.189 0.000 1.137 137 L HN 0.290 nan 8.230 nan 0.000 0.470 138 D N 0.243 120.517 120.400 -0.210 0.000 2.947 138 D HA 0.136 4.780 4.640 0.006 0.000 0.224 138 D C -0.773 175.448 176.300 -0.132 0.000 1.230 138 D CA -0.536 53.268 54.000 -0.326 0.000 0.871 138 D CB 2.538 42.895 40.800 -0.739 0.000 1.671 138 D HN -0.130 nan 8.370 nan 0.000 0.507 139 K N 1.891 122.355 120.400 0.107 0.000 2.489 139 K HA 0.081 4.404 4.320 0.006 0.000 0.278 139 K C -0.303 176.503 176.600 0.343 0.000 1.000 139 K CA -0.098 56.344 56.287 0.258 0.000 1.012 139 K CB 0.496 33.153 32.500 0.262 0.000 0.903 139 K HN 0.302 nan 8.250 nan 0.000 0.485 140 I N 4.996 125.752 120.570 0.311 0.000 2.307 140 I HA 0.085 4.258 4.170 0.006 0.000 0.289 140 I C 0.682 176.972 176.117 0.288 0.000 1.021 140 I CA -0.316 61.184 61.300 0.333 0.000 1.224 140 I CB 0.308 38.569 38.000 0.436 0.000 1.376 140 I HN 0.670 nan 8.210 nan 0.000 0.470 141 T N 2.341 117.037 114.554 0.237 0.000 2.950 141 T HA 0.365 4.718 4.350 0.006 0.000 0.288 141 T C 1.019 175.816 174.700 0.160 0.000 1.035 141 T CA -0.710 61.501 62.100 0.186 0.000 1.028 141 T CB 2.509 71.481 68.868 0.174 0.000 1.109 141 T HN 0.475 nan 8.240 nan 0.000 0.514 142 K N 0.425 120.896 120.400 0.118 0.000 2.097 142 K HA -0.153 4.170 4.320 0.006 0.000 0.206 142 K C 1.834 178.469 176.600 0.058 0.000 1.049 142 K CA 1.958 58.294 56.287 0.082 0.000 0.933 142 K CB -0.320 32.215 32.500 0.059 0.000 0.717 142 K HN 0.903 nan 8.250 nan 0.000 0.442 143 E N -1.092 119.145 120.200 0.061 0.000 2.285 143 E HA -0.137 4.216 4.350 0.006 0.000 0.194 143 E C 1.124 177.608 176.600 -0.192 0.000 0.997 143 E CA 0.736 57.108 56.400 -0.047 0.000 0.845 143 E CB 0.179 29.853 29.700 -0.044 0.000 0.782 143 E HN 0.428 nan 8.360 nan 0.000 0.491 144 H N -0.705 118.384 119.070 0.032 0.000 3.046 144 H HA 0.242 4.801 4.556 0.005 0.000 0.262 144 H C 0.701 176.065 175.328 0.060 0.000 1.044 144 H CA 0.208 56.275 56.048 0.032 0.000 1.209 144 H CB 0.743 30.508 29.762 0.005 0.000 1.507 144 H HN 0.020 nan 8.280 nan 0.000 0.507 145 R N -0.330 120.272 120.500 0.171 0.000 3.772 145 R HA -0.299 4.045 4.340 0.006 0.000 0.480 145 R C 1.272 177.671 176.300 0.166 0.000 0.241 145 R CA 1.536 57.718 56.100 0.138 0.000 1.508 145 R CB -1.593 28.748 30.300 0.068 0.000 0.956 145 R HN 0.537 nan 8.270 nan 0.000 0.583 146 G N -0.737 108.131 108.800 0.114 0.000 2.159 146 G HA2 -0.211 3.752 3.960 0.006 0.000 0.256 146 G HA3 -0.211 3.752 3.960 0.006 0.000 0.256 146 G C 0.418 175.402 174.900 0.139 0.000 0.977 146 G CA 1.082 46.257 45.100 0.123 0.000 0.652 146 G HN 0.904 nan 8.290 nan 0.000 0.531 147 G N -0.883 107.992 108.800 0.125 0.000 3.286 147 G HA2 0.668 4.632 3.960 0.006 0.000 0.173 147 G HA3 0.668 4.632 3.960 0.006 0.000 0.173 147 G C 0.243 175.072 174.900 -0.119 0.000 1.704 147 G CA 0.145 45.332 45.100 0.146 0.000 1.041 147 G HN 0.467 nan 8.290 nan 0.000 0.561 148 M N -0.613 118.798 119.600 -0.315 0.000 2.593 148 M HA 0.380 4.864 4.480 0.006 0.000 0.290 148 M C -1.446 174.516 176.300 -0.563 0.000 1.244 148 M CA -0.430 54.553 55.300 -0.528 0.000 0.857 148 M CB 2.976 35.038 32.600 -0.896 0.000 1.738 148 M HN 0.399 nan 8.290 nan 0.000 0.461 149 Q N 1.192 120.608 119.800 -0.640 0.000 2.377 149 Q HA 0.658 5.002 4.340 0.006 0.000 0.271 149 Q C -2.000 173.705 176.000 -0.491 0.000 1.077 149 Q CA -0.720 54.660 55.803 -0.704 0.000 0.820 149 Q CB 2.887 31.263 28.738 -0.603 0.000 1.347 149 Q HN 0.572 nan 8.270 nan 0.000 0.444 150 Y N -1.953 118.264 120.300 -0.137 0.000 2.562 150 Y HA 0.768 5.317 4.550 -0.001 0.000 0.345 150 Y C -0.904 175.078 175.900 0.138 0.000 1.045 150 Y CA -1.315 56.702 58.100 -0.139 0.000 1.028 150 Y CB 1.018 39.094 38.460 -0.641 0.000 1.297 150 Y HN 0.236 nan 8.280 nan 0.000 0.463 151 V N 1.467 121.616 119.914 0.392 0.000 2.540 151 V HA 0.434 4.557 4.120 0.006 0.000 0.302 151 V C -0.033 176.386 176.094 0.541 0.000 1.035 151 V CA -0.916 61.623 62.300 0.398 0.000 0.873 151 V CB 1.903 33.833 31.823 0.179 0.000 0.992 151 V HN 0.915 nan 8.190 nan 0.000 0.428 152 S N 2.694 118.686 115.700 0.486 0.000 2.537 152 S HA 0.006 4.479 4.470 0.006 0.000 0.286 152 S C 1.649 176.400 174.600 0.252 0.000 1.299 152 S CA 0.313 58.697 58.200 0.306 0.000 1.067 152 S CB 0.827 64.111 63.200 0.140 0.000 0.864 152 S HN 1.100 nan 8.310 nan 0.000 0.494 153 T N 2.917 117.591 114.554 0.200 0.000 2.897 153 T HA -0.139 4.214 4.350 0.006 0.000 0.271 153 T C 1.599 176.367 174.700 0.114 0.000 1.084 153 T CA 1.301 63.513 62.100 0.186 0.000 1.123 153 T CB -0.270 68.678 68.868 0.132 0.000 0.865 153 T HN 0.712 nan 8.240 nan 0.000 0.496 154 K N 0.649 121.090 120.400 0.068 0.000 2.147 154 K HA 0.035 4.358 4.320 0.006 0.000 0.205 154 K C 2.049 178.682 176.600 0.055 0.000 1.049 154 K CA 1.210 57.517 56.287 0.035 0.000 0.936 154 K CB -0.204 32.302 32.500 0.010 0.000 0.722 154 K HN 0.475 nan 8.250 nan 0.000 0.446 155 I N -1.006 119.628 120.570 0.106 0.000 2.731 155 I HA -0.045 4.128 4.170 0.006 0.000 0.260 155 I C 0.336 176.569 176.117 0.193 0.000 1.138 155 I CA 0.226 61.599 61.300 0.121 0.000 1.461 155 I CB 0.382 38.462 38.000 0.134 0.000 1.128 155 I HN -0.049 nan 8.210 nan 0.000 0.438 156 F N 3.253 123.263 119.950 0.099 0.000 2.771 156 F HA 0.445 4.973 4.527 0.001 0.000 0.365 156 F C -2.842 173.076 175.800 0.197 0.000 1.169 156 F CA -2.752 55.339 58.000 0.151 0.000 1.093 156 F CB 1.155 40.233 39.000 0.130 0.000 1.363 156 F HN -0.255 nan 8.300 nan 0.000 0.496 157 P HA 0.270 nan 4.420 nan 0.000 0.280 157 P C 0.644 178.031 177.300 0.145 0.000 1.386 157 P CA 0.061 63.222 63.100 0.102 0.000 0.899 157 P CB 1.155 32.864 31.700 0.015 0.000 1.098 158 G N 2.814 111.792 108.800 0.297 0.000 2.712 158 G HA2 -0.189 3.775 3.960 0.006 0.000 0.212 158 G HA3 -0.189 3.775 3.960 0.006 0.000 0.212 158 G C 1.224 176.280 174.900 0.261 0.000 1.142 158 G CA 0.129 45.452 45.100 0.371 0.000 0.789 158 G HN 0.457 nan 8.290 nan 0.000 0.535 159 Q N 0.466 120.311 119.800 0.075 0.000 2.197 159 Q HA -0.211 4.132 4.340 0.006 0.000 0.207 159 Q C 2.043 178.123 176.000 0.133 0.000 0.984 159 Q CA 1.939 57.697 55.803 -0.075 0.000 0.869 159 Q CB -0.464 27.908 28.738 -0.610 0.000 0.906 159 Q HN 0.664 nan 8.270 nan 0.000 0.426 160 F N -1.818 118.209 119.950 0.127 0.000 2.234 160 F HA -0.116 4.413 4.527 0.003 0.000 0.299 160 F C 1.754 177.722 175.800 0.279 0.000 1.087 160 F CA 0.716 58.786 58.000 0.117 0.000 1.340 160 F CB -0.808 38.176 39.000 -0.027 0.000 1.031 160 F HN 0.045 nan 8.300 nan 0.000 0.500 161 Y N -0.410 119.472 120.300 -0.698 0.000 2.333 161 Y HA -0.247 4.305 4.550 0.004 0.000 0.290 161 Y C 2.026 177.996 175.900 0.117 0.000 1.144 161 Y CA 1.135 59.020 58.100 -0.358 0.000 1.228 161 Y CB -0.365 37.892 38.460 -0.338 0.000 0.985 161 Y HN 0.107 nan 8.280 nan 0.000 0.542 162 Y N -1.487 118.966 120.300 0.255 0.000 2.181 162 Y HA -0.313 4.240 4.550 0.005 0.000 0.288 162 Y C 2.718 178.801 175.900 0.305 0.000 1.146 162 Y CA 1.456 59.724 58.100 0.280 0.000 1.164 162 Y CB -0.364 38.231 38.460 0.225 0.000 0.982 162 Y HN -0.010 nan 8.280 nan 0.000 0.515 163 S N -0.689 115.252 115.700 0.403 0.000 2.371 163 S HA -0.142 4.331 4.470 0.006 0.000 0.224 163 S C 2.178 176.941 174.600 0.272 0.000 1.029 163 S CA 1.035 59.408 58.200 0.288 0.000 0.978 163 S CB -0.482 62.856 63.200 0.230 0.000 0.833 163 S HN 0.171 nan 8.310 nan 0.000 0.466 164 V N 1.325 121.438 119.914 0.332 0.000 2.332 164 V HA -0.205 3.919 4.120 0.006 0.000 0.248 164 V C 1.805 178.112 176.094 0.354 0.000 1.055 164 V CA 1.976 64.474 62.300 0.330 0.000 1.038 164 V CB -0.651 31.381 31.823 0.348 0.000 0.651 164 V HN 0.540 nan 8.190 nan 0.000 0.450 165 F N 1.257 121.351 119.950 0.240 0.000 2.075 165 F HA -0.213 4.318 4.527 0.007 0.000 0.297 165 F C 2.278 178.057 175.800 -0.035 0.000 1.113 165 F CA 2.127 60.125 58.000 -0.004 0.000 1.218 165 F CB -0.252 38.719 39.000 -0.047 0.000 0.984 165 F HN 0.203 nan 8.300 nan 0.000 0.472 166 D N 0.772 121.201 120.400 0.047 0.000 2.158 166 D HA -0.213 4.431 4.640 0.006 0.000 0.197 166 D C 2.363 178.596 176.300 -0.112 0.000 0.995 166 D CA 1.475 55.432 54.000 -0.072 0.000 0.846 166 D CB -0.546 40.311 40.800 0.094 0.000 0.941 166 D HN 0.340 nan 8.370 nan 0.000 0.456 167 L N -0.291 120.925 121.223 -0.012 0.000 2.046 167 L HA -0.223 4.120 4.340 0.006 0.000 0.208 167 L C 2.409 179.236 176.870 -0.071 0.000 1.077 167 L CA 1.244 56.079 54.840 -0.009 0.000 0.747 167 L CB -0.425 41.672 42.059 0.065 0.000 0.896 167 L HN 0.156 nan 8.230 nan 0.000 0.432 168 H N 0.125 119.065 119.070 -0.218 0.000 2.293 168 H HA -0.179 4.381 4.556 0.007 0.000 0.300 168 H C 2.238 177.295 175.328 -0.451 0.000 1.082 168 H CA 1.731 57.596 56.048 -0.306 0.000 1.308 168 H CB -0.153 29.350 29.762 -0.431 0.000 1.375 168 H HN 0.098 nan 8.280 nan 0.000 0.495 169 L N 0.403 121.217 121.223 -0.681 0.000 1.997 169 L HA -0.281 4.063 4.340 0.006 0.000 0.216 169 L C 2.500 179.084 176.870 -0.477 0.000 1.074 169 L CA 2.079 56.470 54.840 -0.748 0.000 0.763 169 L CB -0.458 41.145 42.059 -0.760 0.000 0.890 169 L HN 0.401 nan 8.230 nan 0.000 0.434 170 K N -0.509 119.709 120.400 -0.303 0.000 2.103 170 K HA -0.252 4.071 4.320 0.006 0.000 0.207 170 K C 1.788 178.302 176.600 -0.144 0.000 1.048 170 K CA 1.906 58.091 56.287 -0.169 0.000 0.930 170 K CB -0.205 32.237 32.500 -0.097 0.000 0.716 170 K HN 0.282 nan 8.250 nan 0.000 0.444 171 N N 1.020 119.607 118.700 -0.189 0.000 2.106 171 N HA -0.144 4.600 4.740 0.006 0.000 0.188 171 N C 1.434 176.911 175.510 -0.054 0.000 1.029 171 N CA 1.348 54.328 53.050 -0.116 0.000 0.848 171 N CB -0.084 38.311 38.487 -0.153 0.000 1.007 171 N HN 0.069 nan 8.380 nan 0.000 0.423 172 N N 0.609 119.129 118.700 -0.300 0.000 2.073 172 N HA -0.197 4.547 4.740 0.006 0.000 0.199 172 N C 1.433 176.962 175.510 0.032 0.000 1.023 172 N CA 1.195 54.105 53.050 -0.232 0.000 0.880 172 N CB -0.457 37.508 38.487 -0.871 0.000 1.052 172 N HN 0.404 nan 8.380 nan 0.000 0.449 173 I N 0.420 120.960 120.570 -0.051 0.000 3.334 173 I HA -0.109 4.065 4.170 0.006 0.000 0.282 173 I C 0.727 176.888 176.117 0.074 0.000 1.313 173 I CA 0.657 61.986 61.300 0.049 0.000 1.396 173 I CB 0.035 38.035 38.000 -0.001 0.000 1.054 173 I HN 0.071 nan 8.210 nan 0.000 0.495 174 K N -0.117 120.328 120.400 0.076 0.000 2.500 174 K HA -0.011 4.313 4.320 0.006 0.000 0.206 174 K C 0.034 176.603 176.600 -0.051 0.000 1.034 174 K CA -0.290 56.017 56.287 0.033 0.000 1.179 174 K CB 0.064 32.596 32.500 0.053 0.000 0.884 174 K HN 0.183 nan 8.250 nan 0.000 0.493 175 W N 1.692 122.826 121.300 -0.276 0.000 2.129 175 W HA 0.130 4.794 4.660 0.006 0.000 0.349 175 W C -0.340 175.946 176.519 -0.389 0.000 1.279 175 W CA 0.419 57.384 57.345 -0.634 0.000 1.306 175 W CB 0.703 29.794 29.460 -0.616 0.000 1.140 175 W HN -0.062 nan 8.180 nan 0.000 0.613 176 D N 1.722 120.882 120.400 -2.066 0.000 2.803 176 D HA 0.066 4.709 4.640 0.006 0.000 0.218 176 D C 0.849 176.026 176.300 -1.872 0.000 1.245 176 D CA -0.380 52.651 54.000 -1.615 0.000 0.821 176 D CB 1.713 42.042 40.800 -0.786 0.000 1.626 176 D HN 0.453 nan 8.370 nan 0.000 0.487 177 E N 0.883 120.354 120.200 -1.215 0.000 2.068 177 E HA -0.230 4.124 4.350 0.006 0.000 0.207 177 E C 1.733 178.113 176.600 -0.367 0.000 1.032 177 E CA 2.030 58.090 56.400 -0.568 0.000 0.839 177 E CB -0.796 28.753 29.700 -0.252 0.000 0.758 177 E HN 0.590 nan 8.360 nan 0.000 0.457 178 S N 1.032 116.530 115.700 -0.337 0.000 2.461 178 S HA -0.204 4.269 4.470 0.006 0.000 0.246 178 S C 1.646 176.138 174.600 -0.181 0.000 1.007 178 S CA 1.099 59.174 58.200 -0.208 0.000 0.976 178 S CB -0.233 62.853 63.200 -0.189 0.000 0.763 178 S HN 0.243 nan 8.310 nan 0.000 0.508 179 Q N 0.991 120.608 119.800 -0.305 0.000 2.408 179 Q HA 0.337 4.680 4.340 0.006 0.000 0.205 179 Q C 1.408 177.446 176.000 0.064 0.000 0.919 179 Q CA 0.563 56.271 55.803 -0.159 0.000 0.932 179 Q CB 0.188 28.693 28.738 -0.387 0.000 1.058 179 Q HN 0.736 nan 8.270 nan 0.000 0.517 180 G N 2.115 110.970 108.800 0.092 0.000 2.512 180 G HA2 -0.262 3.701 3.960 0.006 0.000 0.210 180 G HA3 -0.262 3.701 3.960 0.006 0.000 0.210 180 G C -0.952 174.142 174.900 0.323 0.000 1.295 180 G CA -0.358 44.867 45.100 0.208 0.000 0.934 180 G HN 0.346 nan 8.290 nan 0.000 0.554 181 D N 0.332 120.880 120.400 0.246 0.000 2.426 181 D HA 0.255 4.898 4.640 0.006 0.000 0.261 181 D C 1.787 178.075 176.300 -0.019 0.000 1.245 181 D CA 0.414 54.507 54.000 0.155 0.000 0.917 181 D CB 0.682 41.626 40.800 0.240 0.000 1.123 181 D HN 0.879 nan 8.370 nan 0.000 0.508 182 L N 5.134 125.955 121.223 -0.671 0.000 2.010 182 L HA -0.305 4.038 4.340 0.006 0.000 0.219 182 L C 1.501 178.321 176.870 -0.083 0.000 1.077 182 L CA 1.963 56.282 54.840 -0.869 0.000 0.773 182 L CB -0.923 40.244 42.059 -1.488 0.000 0.892 182 L HN 0.525 nan 8.230 nan 0.000 0.436 183 N N -0.265 118.525 118.700 0.149 0.000 2.223 183 N HA -0.179 4.565 4.740 0.006 0.000 0.185 183 N C 1.819 177.432 175.510 0.171 0.000 1.016 183 N CA 1.546 54.723 53.050 0.212 0.000 0.863 183 N CB -0.168 38.450 38.487 0.218 0.000 0.983 183 N HN 0.597 nan 8.380 nan 0.000 0.429 184 E N -0.732 119.573 120.200 0.175 0.000 2.112 184 E HA -0.136 4.217 4.350 0.006 0.000 0.190 184 E C 1.583 178.283 176.600 0.168 0.000 0.979 184 E CA 0.289 56.782 56.400 0.156 0.000 0.814 184 E CB -0.109 29.685 29.700 0.157 0.000 0.762 184 E HN 0.396 nan 8.360 nan 0.000 0.460 185 Y N 1.294 121.653 120.300 0.098 0.000 2.081 185 Y HA -0.298 4.255 4.550 0.006 0.000 0.280 185 Y C 2.086 178.038 175.900 0.086 0.000 1.163 185 Y CA 1.520 59.694 58.100 0.124 0.000 1.135 185 Y CB -0.493 38.114 38.460 0.244 0.000 0.970 185 Y HN -0.190 nan 8.280 nan 0.000 0.498 186 V N 0.479 120.409 119.914 0.026 0.000 2.490 186 V HA -0.290 3.833 4.120 0.006 0.000 0.250 186 V C 2.491 178.583 176.094 -0.003 0.000 1.061 186 V CA 1.829 64.069 62.300 -0.100 0.000 1.064 186 V CB -1.336 30.517 31.823 0.051 0.000 0.670 186 V HN 0.623 nan 8.190 nan 0.000 0.461 187 A N -0.421 122.430 122.820 0.051 0.000 2.147 187 A HA 0.019 4.342 4.320 0.006 0.000 0.211 187 A C 1.816 179.427 177.584 0.045 0.000 1.160 187 A CA 0.737 52.824 52.037 0.084 0.000 0.781 187 A CB -0.185 18.870 19.000 0.090 0.000 0.842 187 A HN 0.578 nan 8.150 nan 0.000 0.475 188 N N 0.307 119.008 118.700 0.002 0.000 2.254 188 N HA 0.186 4.929 4.740 0.006 0.000 0.190 188 N C 0.641 176.123 175.510 -0.047 0.000 1.107 188 N CA 0.636 53.684 53.050 -0.004 0.000 0.869 188 N CB 0.027 38.526 38.487 0.020 0.000 0.983 188 N HN 0.370 nan 8.380 nan 0.000 0.487 189 A N 1.493 124.228 122.820 -0.141 0.000 2.565 189 A HA -0.034 4.289 4.320 0.006 0.000 0.237 189 A C 0.792 178.349 177.584 -0.045 0.000 1.053 189 A CA 0.067 51.992 52.037 -0.187 0.000 0.755 189 A CB -0.146 18.623 19.000 -0.386 0.000 0.980 189 A HN 0.099 nan 8.150 nan 0.000 0.506 190 N N 1.606 120.288 118.700 -0.030 0.000 3.111 190 N HA 0.068 4.811 4.740 0.006 0.000 0.302 190 N C 0.489 176.017 175.510 0.030 0.000 1.317 190 N CA 0.609 53.663 53.050 0.006 0.000 1.151 190 N CB -0.456 38.033 38.487 0.003 0.000 1.456 190 N HN 0.783 nan 8.380 nan 0.000 0.547 191 T N -2.849 111.747 114.554 0.069 0.000 2.816 191 T HA 0.272 4.625 4.350 0.006 0.000 0.282 191 T C 1.921 176.689 174.700 0.115 0.000 0.993 191 T CA -0.612 61.560 62.100 0.120 0.000 0.994 191 T CB 0.817 69.844 68.868 0.265 0.000 1.025 191 T HN 0.094 nan 8.240 nan 0.000 0.529 192 I N -0.267 120.378 120.570 0.125 0.000 2.252 192 I HA -0.050 4.124 4.170 0.006 0.000 0.245 192 I C 2.299 178.487 176.117 0.118 0.000 1.102 192 I CA 1.157 62.518 61.300 0.100 0.000 1.385 192 I CB -0.508 37.553 38.000 0.102 0.000 1.064 192 I HN 0.708 nan 8.210 nan 0.000 0.414 193 Y N 2.436 122.761 120.300 0.042 0.000 2.069 193 Y HA -0.359 4.195 4.550 0.005 0.000 0.278 193 Y C 2.300 178.175 175.900 -0.042 0.000 1.175 193 Y CA 1.983 60.085 58.100 0.003 0.000 1.134 193 Y CB -0.398 37.958 38.460 -0.173 0.000 0.965 193 Y HN 0.209 nan 8.280 nan 0.000 0.498 194 N N -0.097 118.611 118.700 0.012 0.000 2.459 194 N HA -0.106 4.638 4.740 0.006 0.000 0.181 194 N C 1.494 176.972 175.510 -0.053 0.000 1.046 194 N CA 0.769 53.791 53.050 -0.045 0.000 0.904 194 N CB -0.116 38.402 38.487 0.052 0.000 0.964 194 N HN 0.279 nan 8.380 nan 0.000 0.444 195 K N 0.652 121.033 120.400 -0.031 0.000 2.186 195 K HA 0.171 4.494 4.320 0.006 0.000 0.202 195 K C 0.584 177.158 176.600 -0.044 0.000 1.052 195 K CA 0.135 56.406 56.287 -0.027 0.000 0.965 195 K CB 0.001 32.495 32.500 -0.009 0.000 0.746 195 K HN 0.231 nan 8.250 nan 0.000 0.457 196 I N 3.687 124.215 120.570 -0.070 0.000 2.472 196 I HA -0.054 4.120 4.170 0.006 0.000 0.305 196 I C 0.708 176.786 176.117 -0.066 0.000 1.196 196 I CA -0.103 61.161 61.300 -0.060 0.000 1.613 196 I CB -0.797 37.157 38.000 -0.077 0.000 1.501 196 I HN 0.057 nan 8.210 nan 0.000 0.754 197 T N -0.063 114.469 114.554 -0.036 0.000 2.810 197 T HA 0.148 4.502 4.350 0.006 0.000 0.277 197 T C 1.076 175.780 174.700 0.007 0.000 0.973 197 T CA -0.653 61.434 62.100 -0.022 0.000 0.949 197 T CB 1.769 70.628 68.868 -0.015 0.000 1.075 197 T HN 0.578 nan 8.240 nan 0.000 0.537 198 E N 0.051 120.271 120.200 0.034 0.000 2.160 198 E HA -0.215 4.139 4.350 0.006 0.000 0.195 198 E C 1.183 177.808 176.600 0.041 0.000 0.991 198 E CA 1.444 57.889 56.400 0.075 0.000 0.810 198 E CB -0.166 29.601 29.700 0.111 0.000 0.742 198 E HN 0.646 nan 8.360 nan 0.000 0.466 199 D N -0.129 120.290 120.400 0.031 0.000 2.097 199 D HA -0.147 4.497 4.640 0.006 0.000 0.195 199 D C 2.034 178.363 176.300 0.048 0.000 0.989 199 D CA 1.220 55.241 54.000 0.036 0.000 0.827 199 D CB -0.242 40.567 40.800 0.016 0.000 0.966 199 D HN 0.102 nan 8.370 nan 0.000 0.456 200 V N 1.472 121.403 119.914 0.028 0.000 2.295 200 V HA -0.223 3.900 4.120 0.006 0.000 0.246 200 V C 2.460 178.593 176.094 0.064 0.000 1.049 200 V CA 0.999 63.330 62.300 0.051 0.000 1.024 200 V CB -0.323 31.514 31.823 0.023 0.000 0.648 200 V HN 0.182 nan 8.190 nan 0.000 0.447 201 I N 0.377 120.937 120.570 -0.018 0.000 2.163 201 I HA -0.224 3.949 4.170 0.006 0.000 0.243 201 I C 2.370 178.380 176.117 -0.179 0.000 1.085 201 I CA 1.796 62.999 61.300 -0.161 0.000 1.347 201 I CB -1.381 36.365 38.000 -0.423 0.000 1.044 201 I HN 0.350 nan 8.210 nan 0.000 0.408 202 D N -0.091 120.248 120.400 -0.101 0.000 2.104 202 D HA -0.258 4.386 4.640 0.006 0.000 0.194 202 D C 2.143 178.462 176.300 0.031 0.000 0.994 202 D CA 1.357 55.339 54.000 -0.030 0.000 0.830 202 D CB -0.541 40.287 40.800 0.047 0.000 0.959 202 D HN 0.370 nan 8.370 nan 0.000 0.452 203 Y N 1.564 121.846 120.300 -0.029 0.000 2.224 203 Y HA -0.230 4.326 4.550 0.009 0.000 0.289 203 Y C 2.355 178.250 175.900 -0.009 0.000 1.146 203 Y CA 1.760 59.852 58.100 -0.013 0.000 1.182 203 Y CB -0.386 38.066 38.460 -0.013 0.000 0.983 203 Y HN -0.091 nan 8.280 nan 0.000 0.524 204 T N 1.456 116.043 114.554 0.057 0.000 2.643 204 T HA -0.184 4.169 4.350 0.006 0.000 0.264 204 T C 1.941 176.622 174.700 -0.032 0.000 1.045 204 T CA 2.267 64.380 62.100 0.022 0.000 1.155 204 T CB -0.563 68.396 68.868 0.153 0.000 0.863 204 T HN 0.600 nan 8.240 nan 0.000 0.420 205 I N -2.226 118.320 120.570 -0.040 0.000 3.030 205 I HA 0.115 4.289 4.170 0.006 0.000 0.270 205 I C 0.886 176.987 176.117 -0.027 0.000 1.211 205 I CA 0.200 61.482 61.300 -0.030 0.000 1.479 205 I CB -0.062 37.878 38.000 -0.099 0.000 1.105 205 I HN -0.011 nan 8.210 nan 0.000 0.447 206 K N 1.465 121.840 120.400 -0.041 0.000 2.075 206 K HA -0.270 4.054 4.320 0.006 0.000 0.144 206 K C 0.185 176.821 176.600 0.060 0.000 1.038 206 K CA 2.039 58.313 56.287 -0.020 0.000 0.321 206 K CB -1.770 30.687 32.500 -0.072 0.000 0.709 206 K HN 0.379 nan 8.250 nan 0.000 0.762 207 D N 0.818 121.199 120.400 -0.032 0.000 2.463 207 D HA 0.235 4.878 4.640 0.006 0.000 0.224 207 D C 1.352 177.490 176.300 -0.270 0.000 1.174 207 D CA 0.776 54.659 54.000 -0.196 0.000 0.829 207 D CB -0.091 40.594 40.800 -0.192 0.000 0.993 207 D HN 0.579 nan 8.370 nan 0.000 0.497 208 G N 0.622 109.371 108.800 -0.085 0.000 2.448 208 G HA2 -0.195 3.768 3.960 0.006 0.000 0.219 208 G HA3 -0.195 3.768 3.960 0.006 0.000 0.219 208 G C 0.782 175.689 174.900 0.011 0.000 1.127 208 G CA 0.355 45.440 45.100 -0.026 0.000 0.766 208 G HN 0.360 nan 8.290 nan 0.000 0.552 209 Y N 0.308 120.631 120.300 0.040 0.000 2.385 209 Y HA 0.570 5.125 4.550 0.009 0.000 0.346 209 Y C 0.174 176.080 175.900 0.009 0.000 1.270 209 Y CA -1.330 56.805 58.100 0.057 0.000 1.472 209 Y CB 0.604 39.132 38.460 0.113 0.000 1.354 209 Y HN 0.115 nan 8.280 nan 0.000 0.611 210 E N 0.534 120.780 120.200 0.076 0.000 2.359 210 E HA 0.376 4.730 4.350 0.006 0.000 0.266 210 E C -1.530 174.790 176.600 -0.468 0.000 0.920 210 E CA -1.156 55.189 56.400 -0.091 0.000 0.788 210 E CB 2.375 32.153 29.700 0.130 0.000 1.279 210 E HN 0.715 nan 8.360 nan 0.000 0.438 211 E N 2.000 122.036 120.200 -0.272 0.000 2.378 211 E HA 0.137 4.491 4.350 0.006 0.000 0.282 211 E C -1.532 175.056 176.600 -0.020 0.000 0.910 211 E CA -0.382 55.842 56.400 -0.294 0.000 0.816 211 E CB 0.892 30.526 29.700 -0.110 0.000 1.359 211 E HN 0.380 nan 8.360 nan 0.000 0.397 212 D N 2.925 123.412 120.400 0.146 0.000 2.332 212 D HA 0.222 4.866 4.640 0.006 0.000 0.252 212 D C -0.319 176.083 176.300 0.169 0.000 1.050 212 D CA -0.404 53.683 54.000 0.145 0.000 0.970 212 D CB 1.498 42.352 40.800 0.090 0.000 1.141 212 D HN 0.439 nan 8.370 nan 0.000 0.485 213 E N -0.004 120.229 120.200 0.055 0.000 2.319 213 E HA 0.296 4.650 4.350 0.006 0.000 0.268 213 E C -1.011 175.585 176.600 -0.006 0.000 1.050 213 E CA -0.303 56.177 56.400 0.132 0.000 0.878 213 E CB 0.941 30.701 29.700 0.100 0.000 1.066 213 E HN 0.291 nan 8.360 nan 0.000 0.406 214 Y N 1.029 121.454 120.300 0.207 0.000 2.354 214 Y HA 0.247 4.801 4.550 0.007 0.000 0.330 214 Y C -0.427 175.575 175.900 0.171 0.000 1.011 214 Y CA -0.829 57.402 58.100 0.219 0.000 1.099 214 Y CB 1.347 39.976 38.460 0.283 0.000 1.179 214 Y HN 0.460 nan 8.280 nan 0.000 0.442 215 N N 2.407 121.259 118.700 0.253 0.000 2.493 215 N HA 0.492 5.236 4.740 0.006 0.000 0.275 215 N C -1.066 174.579 175.510 0.226 0.000 1.186 215 N CA -0.881 52.288 53.050 0.199 0.000 0.978 215 N CB 1.010 39.575 38.487 0.131 0.000 1.184 215 N HN 0.430 nan 8.380 nan 0.000 0.487 216 L N 1.183 122.525 121.223 0.198 0.000 2.513 216 L HA 0.128 4.472 4.340 0.006 0.000 0.272 216 L C 1.480 178.498 176.870 0.248 0.000 1.187 216 L CA 0.422 55.392 54.840 0.216 0.000 0.895 216 L CB -0.131 42.089 42.059 0.268 0.000 1.147 216 L HN 1.029 nan 8.230 nan 0.000 0.483 217 G N 1.666 110.623 108.800 0.261 0.000 2.307 217 G HA2 -0.201 3.763 3.960 0.006 0.000 0.210 217 G HA3 -0.201 3.763 3.960 0.006 0.000 0.210 217 G C 0.079 175.178 174.900 0.332 0.000 1.005 217 G CA -0.450 44.835 45.100 0.307 0.000 0.634 217 G HN 0.572 nan 8.290 nan 0.000 0.496 218 D N 1.429 122.025 120.400 0.327 0.000 2.357 218 D HA 0.670 5.313 4.640 0.006 0.000 0.242 218 D C 0.631 177.243 176.300 0.521 0.000 1.153 218 D CA 1.185 55.422 54.000 0.394 0.000 0.918 218 D CB 1.506 42.565 40.800 0.432 0.000 1.181 218 D HN 1.003 nan 8.370 nan 0.000 0.435 219 A N 0.556 123.719 122.820 0.572 0.000 2.593 219 A HA 0.634 4.957 4.320 0.006 0.000 0.290 219 A C -1.790 176.266 177.584 0.787 0.000 1.126 219 A CA -0.736 51.679 52.037 0.630 0.000 0.695 219 A CB 1.380 20.731 19.000 0.585 0.000 1.290 219 A HN 0.361 nan 8.150 nan 0.000 0.414 220 F N 0.673 121.004 119.950 0.634 0.000 2.493 220 F HA 0.727 5.254 4.527 0.000 0.000 0.329 220 F C -1.468 174.678 175.800 0.576 0.000 1.126 220 F CA -1.341 56.986 58.000 0.545 0.000 0.937 220 F CB 1.472 40.685 39.000 0.354 0.000 1.146 220 F HN 0.500 nan 8.300 nan 0.000 0.442 221 F N 8.795 128.574 119.950 -0.285 0.000 2.467 221 F HA 0.712 5.238 4.527 -0.002 0.000 0.336 221 F C -1.802 173.840 175.800 -0.264 0.000 1.123 221 F CA -1.336 56.556 58.000 -0.180 0.000 0.964 221 F CB 1.080 40.042 39.000 -0.063 0.000 1.136 221 F HN 0.360 nan 8.300 nan 0.000 0.447 222 F N 3.954 123.285 119.950 -1.032 0.000 2.650 222 F HA 0.471 4.999 4.527 0.002 0.000 0.310 222 F C -1.262 174.196 175.800 -0.570 0.000 1.112 222 F CA -1.482 56.124 58.000 -0.657 0.000 0.986 222 F CB 0.233 38.938 39.000 -0.492 0.000 1.285 222 F HN 0.483 nan 8.300 nan 0.000 0.440 223 N N 1.423 119.985 118.700 -0.230 0.000 2.347 223 N HA 0.209 4.953 4.740 0.006 0.000 0.253 223 N C 0.273 175.569 175.510 -0.357 0.000 1.274 223 N CA -0.366 52.431 53.050 -0.423 0.000 0.941 223 N CB 0.628 38.986 38.487 -0.215 0.000 1.200 223 N HN 0.874 nan 8.380 nan 0.000 0.514 224 K N -1.493 118.487 120.400 -0.701 0.000 2.525 224 K HA -0.004 4.320 4.320 0.006 0.000 0.192 224 K C -0.105 176.368 176.600 -0.212 0.000 1.029 224 K CA 0.703 56.700 56.287 -0.483 0.000 1.029 224 K CB -0.319 31.677 32.500 -0.840 0.000 0.814 224 K HN 0.513 nan 8.250 nan 0.000 0.503 225 Y N 0.775 121.125 120.300 0.083 0.000 2.458 225 Y HA 0.204 4.755 4.550 0.002 0.000 0.256 225 Y C 0.379 176.428 175.900 0.247 0.000 1.159 225 Y CA -0.990 57.220 58.100 0.184 0.000 1.261 225 Y CB 0.401 38.918 38.460 0.095 0.000 1.119 225 Y HN -0.209 nan 8.280 nan 0.000 0.524 226 V N 2.594 122.713 119.914 0.341 0.000 2.432 226 V HA 0.058 4.181 4.120 0.006 0.000 0.271 226 V C 0.044 176.324 176.094 0.311 0.000 1.046 226 V CA -0.859 61.649 62.300 0.347 0.000 0.945 226 V CB 0.969 32.995 31.823 0.339 0.000 0.992 226 V HN 0.111 nan 8.190 nan 0.000 0.471 227 L N 7.931 129.308 121.223 0.255 0.000 2.410 227 L HA 0.401 4.745 4.340 0.006 0.000 0.273 227 L C 0.065 177.093 176.870 0.264 0.000 1.152 227 L CA 0.835 55.738 54.840 0.104 0.000 0.855 227 L CB -0.052 41.823 42.059 -0.308 0.000 1.129 227 L HN 0.895 nan 8.230 nan 0.000 0.463 228 H N 3.326 122.369 119.070 -0.044 0.000 3.017 228 H HA 0.617 5.177 4.556 0.007 0.000 0.346 228 H C -1.745 173.319 175.328 -0.441 0.000 1.286 228 H CA -0.920 54.994 56.048 -0.223 0.000 1.120 228 H CB 1.409 30.871 29.762 -0.500 0.000 1.860 228 H HN 0.688 nan 8.280 nan 0.000 0.542 229 Q N 0.580 119.947 119.800 -0.722 0.000 2.630 229 Q HA 0.579 4.923 4.340 0.006 0.000 0.295 229 Q C -1.540 174.091 176.000 -0.615 0.000 0.944 229 Q CA -1.079 54.266 55.803 -0.764 0.000 0.766 229 Q CB 1.657 29.653 28.738 -1.236 0.000 1.471 229 Q HN 0.547 nan 8.270 nan 0.000 0.416 230 S N 0.493 115.917 115.700 -0.460 0.000 2.584 230 S HA 0.507 4.981 4.470 0.006 0.000 0.273 230 S C -0.273 174.126 174.600 -0.336 0.000 1.311 230 S CA -0.664 57.340 58.200 -0.327 0.000 1.034 230 S CB 1.190 64.273 63.200 -0.195 0.000 0.939 230 S HN 0.393 nan 8.310 nan 0.000 0.513 231 V N 4.042 123.809 119.914 -0.244 0.000 2.547 231 V HA 0.392 4.515 4.120 0.006 0.000 0.299 231 V C -2.272 173.768 176.094 -0.090 0.000 1.040 231 V CA -2.207 59.974 62.300 -0.198 0.000 0.913 231 V CB 1.314 33.035 31.823 -0.169 0.000 0.992 231 V HN 0.644 nan 8.190 nan 0.000 0.449 232 P HA 0.185 nan 4.420 nan 0.000 0.271 232 P C -0.823 176.498 177.300 0.036 0.000 1.218 232 P CA -0.359 62.737 63.100 -0.007 0.000 0.780 232 P CB 0.492 32.182 31.700 -0.016 0.000 0.901 233 L N 2.829 124.099 121.223 0.078 0.000 2.261 233 L HA 0.299 4.643 4.340 0.006 0.000 0.289 233 L C 0.378 177.320 176.870 0.120 0.000 1.059 233 L CA -0.383 54.528 54.840 0.119 0.000 0.816 233 L CB -0.204 41.938 42.059 0.140 0.000 1.191 233 L HN 0.194 nan 8.230 nan 0.000 0.431 234 K N 6.634 127.105 120.400 0.119 0.000 2.382 234 K HA 0.324 4.648 4.320 0.006 0.000 0.275 234 K C -2.357 174.368 176.600 0.210 0.000 1.009 234 K CA -1.303 55.043 56.287 0.099 0.000 0.970 234 K CB 0.633 33.125 32.500 -0.014 0.000 0.934 234 K HN 0.416 nan 8.250 nan 0.000 0.479 235 P HA 0.172 nan 4.420 nan 0.000 0.274 235 P C -0.118 177.316 177.300 0.223 0.000 1.246 235 P CA 0.025 63.217 63.100 0.153 0.000 0.795 235 P CB 0.846 32.600 31.700 0.091 0.000 1.006 236 G N -0.920 107.952 108.800 0.121 0.000 2.159 236 G HA2 -0.139 3.824 3.960 0.006 0.000 0.170 236 G HA3 -0.139 3.824 3.960 0.006 0.000 0.170 236 G C -0.074 174.752 174.900 -0.124 0.000 1.007 236 G CA 0.288 45.445 45.100 0.095 0.000 0.672 236 G HN 0.588 nan 8.290 nan 0.000 0.507 237 L N -0.867 120.168 121.223 -0.314 0.000 2.511 237 L HA 0.580 4.924 4.340 0.006 0.000 0.173 237 L C 0.199 176.801 176.870 -0.446 0.000 1.160 237 L CA 0.467 54.944 54.840 -0.605 0.000 0.964 237 L CB 0.062 41.388 42.059 -1.222 0.000 1.892 237 L HN 0.157 nan 8.230 nan 0.000 0.497 238 H N 0.732 119.741 119.070 -0.102 0.000 2.492 238 H HA 0.463 5.022 4.556 0.005 0.000 0.345 238 H C 0.092 175.406 175.328 -0.023 0.000 1.136 238 H CA -0.668 55.351 56.048 -0.048 0.000 1.202 238 H CB 1.885 31.630 29.762 -0.029 0.000 1.524 238 H HN -0.027 nan 8.280 nan 0.000 0.506 239 K N 1.183 121.647 120.400 0.106 0.000 2.228 239 K HA 0.049 4.372 4.320 0.006 0.000 0.202 239 K C 0.221 176.845 176.600 0.040 0.000 1.051 239 K CA 0.340 56.658 56.287 0.051 0.000 0.960 239 K CB 0.253 32.767 32.500 0.022 0.000 0.743 239 K HN 0.352 nan 8.250 nan 0.000 0.458 240 L N 0.353 121.602 121.223 0.043 0.000 2.565 240 L HA 0.261 4.604 4.340 0.006 0.000 0.261 240 L C -1.670 175.173 176.870 -0.045 0.000 0.932 240 L CA -0.678 54.157 54.840 -0.008 0.000 0.878 240 L CB 1.688 43.719 42.059 -0.045 0.000 1.333 240 L HN -0.003 nan 8.230 nan 0.000 0.409 241 R N 3.231 123.704 120.500 -0.045 0.000 2.393 241 R HA 0.835 5.179 4.340 0.006 0.000 0.310 241 R C -1.147 175.107 176.300 -0.077 0.000 0.968 241 R CA -0.389 55.634 56.100 -0.129 0.000 0.867 241 R CB 1.308 31.547 30.300 -0.102 0.000 1.124 241 R HN 0.613 nan 8.270 nan 0.000 0.450 242 R N 2.207 122.633 120.500 -0.125 0.000 2.720 242 R HA 0.819 5.162 4.340 0.006 0.000 0.272 242 R C -0.885 175.339 176.300 -0.127 0.000 0.991 242 R CA -0.833 55.215 56.100 -0.086 0.000 1.010 242 R CB 2.206 32.438 30.300 -0.113 0.000 1.141 242 R HN 0.789 nan 8.270 nan 0.000 0.494 243 A N 1.907 124.687 122.820 -0.068 0.000 2.455 243 A HA 0.530 4.854 4.320 0.006 0.000 0.300 243 A C -1.655 175.923 177.584 -0.010 0.000 1.040 243 A CA -0.592 51.303 52.037 -0.236 0.000 0.697 243 A CB 1.017 19.734 19.000 -0.471 0.000 1.265 243 A HN 0.703 nan 8.150 nan 0.000 0.407 244 F N 2.895 122.715 119.950 -0.216 0.000 2.415 244 F HA 0.631 5.162 4.527 0.007 0.000 0.348 244 F C -0.729 175.078 175.800 0.012 0.000 1.119 244 F CA -0.543 57.404 58.000 -0.088 0.000 1.069 244 F CB 1.422 40.369 39.000 -0.088 0.000 1.124 244 F HN 0.354 nan 8.300 nan 0.000 0.472 245 V N 7.567 127.214 119.914 -0.444 0.000 2.409 245 V HA 0.353 4.477 4.120 0.006 0.000 0.291 245 V C -0.335 175.478 176.094 -0.467 0.000 1.020 245 V CA -0.681 61.496 62.300 -0.205 0.000 0.848 245 V CB 1.448 33.398 31.823 0.211 0.000 0.990 245 V HN 0.532 nan 8.190 nan 0.000 0.430 246 I N 6.004 126.396 120.570 -0.298 0.000 2.336 246 I HA 0.500 4.673 4.170 0.006 0.000 0.292 246 I C 0.351 176.374 176.117 -0.156 0.000 0.991 246 I CA -0.299 60.859 61.300 -0.238 0.000 1.227 246 I CB 1.043 38.978 38.000 -0.109 0.000 1.366 246 I HN 0.392 nan 8.210 nan 0.000 0.466 247 R N 6.977 127.324 120.500 -0.254 0.000 2.368 247 R HA 0.686 5.030 4.340 0.006 0.000 0.302 247 R C -0.904 175.364 176.300 -0.053 0.000 1.002 247 R CA -0.657 55.270 56.100 -0.289 0.000 0.929 247 R CB 0.868 30.585 30.300 -0.973 0.000 1.073 247 R HN 0.543 nan 8.270 nan 0.000 0.464 248 L N 2.240 123.538 121.223 0.126 0.000 2.370 248 L HA 0.639 4.983 4.340 0.006 0.000 0.266 248 L C 0.394 177.412 176.870 0.247 0.000 1.002 248 L CA -1.176 53.777 54.840 0.187 0.000 0.818 248 L CB 1.969 44.145 42.059 0.195 0.000 1.325 248 L HN 0.347 nan 8.230 nan 0.000 0.418 249 V N -2.272 117.796 119.914 0.257 0.000 3.240 249 V HA 0.637 4.761 4.120 0.006 0.000 0.306 249 V C -1.038 175.238 176.094 0.302 0.000 1.227 249 V CA -0.689 61.760 62.300 0.248 0.000 1.047 249 V CB 1.957 33.926 31.823 0.242 0.000 1.203 249 V HN 0.749 nan 8.190 nan 0.000 0.471 250 D N -2.131 118.445 120.400 0.294 0.000 2.326 250 D HA 0.324 4.968 4.640 0.006 0.000 0.251 250 D C 0.478 176.918 176.300 0.234 0.000 1.023 250 D CA -0.521 53.631 54.000 0.253 0.000 0.966 250 D CB 1.324 42.261 40.800 0.228 0.000 1.156 250 D HN 0.612 nan 8.370 nan 0.000 0.494 251 Y N 0.930 121.283 120.300 0.089 0.000 2.228 251 Y HA -0.174 4.379 4.550 0.005 0.000 0.285 251 Y C 0.903 176.864 175.900 0.102 0.000 1.178 251 Y CA 1.872 60.012 58.100 0.065 0.000 1.202 251 Y CB 0.194 38.661 38.460 0.012 0.000 0.974 251 Y HN 0.434 nan 8.280 nan 0.000 0.527 252 D N -1.001 119.492 120.400 0.154 0.000 2.363 252 D HA 0.071 4.715 4.640 0.006 0.000 0.214 252 D C 0.155 176.651 176.300 0.327 0.000 1.093 252 D CA 0.217 54.363 54.000 0.244 0.000 0.837 252 D CB 0.039 40.995 40.800 0.260 0.000 0.948 252 D HN 0.109 nan 8.370 nan 0.000 0.507 253 T N 1.461 116.143 114.554 0.215 0.000 2.916 253 T HA 0.231 4.584 4.350 0.006 0.000 0.303 253 T C 0.723 175.487 174.700 0.106 0.000 1.025 253 T CA 0.066 62.256 62.100 0.150 0.000 1.142 253 T CB 1.079 70.035 68.868 0.148 0.000 0.947 253 T HN -0.030 nan 8.240 nan 0.000 0.544 254 R N 1.535 122.043 120.500 0.014 0.000 2.832 254 R HA 0.637 4.980 4.340 0.006 0.000 0.271 254 R C -0.641 175.671 176.300 0.021 0.000 0.996 254 R CA -1.016 55.045 56.100 -0.065 0.000 0.977 254 R CB 1.174 31.340 30.300 -0.224 0.000 1.168 254 R HN 0.332 nan 8.270 nan 0.000 0.482 255 V N 1.084 121.020 119.914 0.037 0.000 2.811 255 V HA 0.006 4.129 4.120 0.006 0.000 0.302 255 V C 0.085 176.221 176.094 0.071 0.000 1.063 255 V CA 0.213 62.575 62.300 0.104 0.000 1.088 255 V CB 1.052 32.932 31.823 0.095 0.000 0.982 255 V HN 0.678 nan 8.190 nan 0.000 0.485 256 D N 2.362 122.830 120.400 0.113 0.000 2.438 256 D HA 0.233 4.877 4.640 0.006 0.000 0.257 256 D C 0.894 177.266 176.300 0.119 0.000 1.148 256 D CA -0.354 53.707 54.000 0.101 0.000 0.902 256 D CB 1.109 41.980 40.800 0.119 0.000 1.062 256 D HN 0.634 nan 8.370 nan 0.000 0.518 257 E N 1.724 121.976 120.200 0.087 0.000 2.268 257 E HA -0.180 4.174 4.350 0.006 0.000 0.195 257 E C 1.243 177.898 176.600 0.093 0.000 0.995 257 E CA 0.627 57.076 56.400 0.082 0.000 0.836 257 E CB 0.537 30.269 29.700 0.053 0.000 0.763 257 E HN 0.617 nan 8.360 nan 0.000 0.491 258 E N 1.476 121.731 120.200 0.092 0.000 2.046 258 E HA -0.178 4.175 4.350 0.006 0.000 0.190 258 E C 2.237 178.909 176.600 0.120 0.000 0.982 258 E CA 0.670 57.123 56.400 0.089 0.000 0.800 258 E CB 0.088 29.833 29.700 0.075 0.000 0.756 258 E HN 0.023 nan 8.360 nan 0.000 0.449 259 R N 0.181 120.777 120.500 0.159 0.000 2.075 259 R HA -0.144 4.200 4.340 0.006 0.000 0.232 259 R C 2.524 178.998 176.300 0.290 0.000 1.126 259 R CA 1.185 57.420 56.100 0.225 0.000 0.963 259 R CB -0.357 30.117 30.300 0.290 0.000 0.858 259 R HN 0.274 nan 8.270 nan 0.000 0.435 260 L N 0.603 121.977 121.223 0.251 0.000 2.043 260 L HA -0.105 4.239 4.340 0.006 0.000 0.212 260 L C 2.059 179.058 176.870 0.215 0.000 1.075 260 L CA 2.452 57.437 54.840 0.241 0.000 0.752 260 L CB -1.103 41.056 42.059 0.167 0.000 0.891 260 L HN 0.312 nan 8.230 nan 0.000 0.432 261 G N -0.786 108.107 108.800 0.155 0.000 2.404 261 G HA2 -0.212 3.752 3.960 0.006 0.000 0.215 261 G HA3 -0.212 3.752 3.960 0.006 0.000 0.215 261 G C 1.633 176.607 174.900 0.124 0.000 1.174 261 G CA 0.887 46.057 45.100 0.117 0.000 0.780 261 G HN 0.436 nan 8.290 nan 0.000 0.537 262 L N -0.794 120.495 121.223 0.111 0.000 2.013 262 L HA -0.116 4.228 4.340 0.006 0.000 0.212 262 L C 2.680 179.601 176.870 0.085 0.000 1.073 262 L CA 1.173 56.043 54.840 0.051 0.000 0.753 262 L CB -0.467 41.574 42.059 -0.029 0.000 0.890 262 L HN 0.126 nan 8.230 nan 0.000 0.432 263 F N 0.273 120.292 119.950 0.115 0.000 2.126 263 F HA -0.256 4.274 4.527 0.005 0.000 0.299 263 F C 2.749 178.628 175.800 0.131 0.000 1.096 263 F CA 1.854 59.946 58.000 0.153 0.000 1.255 263 F CB -0.386 38.703 39.000 0.149 0.000 0.997 263 F HN 0.026 nan 8.300 nan 0.000 0.479 264 S N -0.770 115.105 115.700 0.291 0.000 2.387 264 S HA -0.173 4.301 4.470 0.006 0.000 0.226 264 S C 1.886 176.575 174.600 0.149 0.000 1.026 264 S CA 1.122 59.428 58.200 0.177 0.000 0.972 264 S CB -0.251 63.014 63.200 0.107 0.000 0.814 264 S HN 0.161 nan 8.310 nan 0.000 0.477 265 K N 1.183 121.671 120.400 0.147 0.000 2.057 265 K HA -0.076 4.248 4.320 0.006 0.000 0.206 265 K C 1.904 178.612 176.600 0.180 0.000 1.050 265 K CA 1.147 57.514 56.287 0.132 0.000 0.935 265 K CB -0.631 31.932 32.500 0.105 0.000 0.715 265 K HN 0.387 nan 8.250 nan 0.000 0.439 266 Y N 0.506 120.829 120.300 0.039 0.000 2.184 266 Y HA -0.043 4.511 4.550 0.006 0.000 0.290 266 Y C 2.448 178.409 175.900 0.101 0.000 1.129 266 Y CA 1.633 59.748 58.100 0.024 0.000 1.144 266 Y CB -1.032 37.374 38.460 -0.090 0.000 0.995 266 Y HN 0.166 nan 8.280 nan 0.000 0.513 267 S N -0.163 115.511 115.700 -0.044 0.000 2.368 267 S HA -0.373 4.101 4.470 0.006 0.000 0.226 267 S C 2.182 176.799 174.600 0.028 0.000 1.044 267 S CA 2.142 60.306 58.200 -0.060 0.000 1.062 267 S CB -0.586 62.685 63.200 0.117 0.000 0.931 267 S HN 0.738 nan 8.310 nan 0.000 0.440 268 Q N -0.380 119.467 119.800 0.079 0.000 2.050 268 Q HA -0.114 4.230 4.340 0.006 0.000 0.202 268 Q C 2.211 178.266 176.000 0.092 0.000 0.980 268 Q CA 1.678 57.535 55.803 0.090 0.000 0.840 268 Q CB -0.352 28.440 28.738 0.089 0.000 0.898 268 Q HN 0.533 nan 8.270 nan 0.000 0.424 269 L N 0.535 121.821 121.223 0.105 0.000 2.043 269 L HA -0.255 4.089 4.340 0.006 0.000 0.212 269 L C 2.389 179.293 176.870 0.056 0.000 1.075 269 L CA 2.182 57.092 54.840 0.117 0.000 0.752 269 L CB -0.857 41.312 42.059 0.182 0.000 0.891 269 L HN 0.450 nan 8.230 nan 0.000 0.432 270 H N -0.993 118.026 119.070 -0.085 0.000 2.321 270 H HA -0.121 4.439 4.556 0.006 0.000 0.300 270 H C 2.236 177.626 175.328 0.103 0.000 1.087 270 H CA 1.862 57.881 56.048 -0.048 0.000 1.319 270 H CB 0.120 29.727 29.762 -0.257 0.000 1.379 270 H HN 0.584 nan 8.280 nan 0.000 0.501 271 S N 0.257 116.039 115.700 0.136 0.000 2.402 271 S HA -0.107 4.366 4.470 0.006 0.000 0.229 271 S C 2.320 176.949 174.600 0.048 0.000 1.021 271 S CA 0.798 59.060 58.200 0.103 0.000 0.974 271 S CB -0.256 63.016 63.200 0.121 0.000 0.800 271 S HN 0.336 nan 8.310 nan 0.000 0.484 272 R N -0.178 120.352 120.500 0.050 0.000 2.070 272 R HA -0.104 4.239 4.340 0.006 0.000 0.232 272 R C 2.335 178.633 176.300 -0.004 0.000 1.138 272 R CA 1.759 57.883 56.100 0.039 0.000 0.936 272 R CB -0.683 29.663 30.300 0.077 0.000 0.839 272 R HN 0.544 nan 8.270 nan 0.000 0.429 273 Y N -0.243 119.942 120.300 -0.191 0.000 2.165 273 Y HA -0.267 4.287 4.550 0.006 0.000 0.286 273 Y C 1.248 176.876 175.900 -0.453 0.000 1.155 273 Y CA 1.808 59.685 58.100 -0.371 0.000 1.164 273 Y CB -0.139 37.892 38.460 -0.716 0.000 0.978 273 Y HN 0.162 nan 8.280 nan 0.000 0.513 274 Y N 0.679 120.858 120.300 -0.202 0.000 2.466 274 Y HA 0.163 4.717 4.550 0.006 0.000 0.272 274 Y C 0.278 176.077 175.900 -0.169 0.000 1.169 274 Y CA -0.154 57.798 58.100 -0.247 0.000 1.285 274 Y CB 0.049 38.341 38.460 -0.280 0.000 1.078 274 Y HN -0.113 nan 8.280 nan 0.000 0.523 275 K N 0.933 121.318 120.400 -0.025 0.000 3.393 275 K HA -0.162 4.161 4.320 0.006 0.000 0.272 275 K C -0.123 176.491 176.600 0.023 0.000 1.004 275 K CA 1.044 57.325 56.287 -0.011 0.000 0.764 275 K CB -2.535 29.946 32.500 -0.031 0.000 1.373 275 K HN 0.506 nan 8.250 nan 0.000 0.458 276 T N -2.591 111.988 114.554 0.042 0.000 2.942 276 T HA 0.701 5.055 4.350 0.006 0.000 0.289 276 T C -0.308 174.421 174.700 0.048 0.000 1.044 276 T CA -1.225 60.904 62.100 0.048 0.000 1.023 276 T CB 2.160 71.071 68.868 0.072 0.000 1.123 276 T HN 0.116 nan 8.240 nan 0.000 0.512 277 L N 2.438 123.683 121.223 0.036 0.000 2.417 277 L HA 0.514 4.857 4.340 0.006 0.000 0.259 277 L C -2.592 174.289 176.870 0.018 0.000 1.023 277 L CA -2.405 52.456 54.840 0.035 0.000 0.901 277 L CB 0.557 42.630 42.059 0.023 0.000 1.227 277 L HN 0.548 nan 8.230 nan 0.000 0.454 278 P HA 0.232 nan 4.420 nan 0.000 0.267 278 P C -0.804 176.437 177.300 -0.099 0.000 1.209 278 P CA 0.215 63.279 63.100 -0.062 0.000 0.763 278 P CB 0.348 32.083 31.700 0.060 0.000 0.816 279 R N 2.830 123.190 120.500 -0.234 0.000 2.460 279 R HA 0.499 4.842 4.340 0.006 0.000 0.303 279 R C -0.778 175.332 176.300 -0.317 0.000 0.968 279 R CA -0.580 55.434 56.100 -0.144 0.000 0.889 279 R CB 1.188 31.440 30.300 -0.079 0.000 1.123 279 R HN 0.461 nan 8.270 nan 0.000 0.455 280 Y N 1.033 121.342 120.300 0.014 0.000 2.331 280 Y HA 0.208 4.761 4.550 0.005 0.000 0.334 280 Y C 0.189 176.092 175.900 0.005 0.000 0.960 280 Y CA -1.099 57.009 58.100 0.013 0.000 1.130 280 Y CB 1.421 39.877 38.460 -0.006 0.000 1.164 280 Y HN 0.424 nan 8.280 nan 0.000 0.458 281 N N 4.839 123.615 118.700 0.127 0.000 2.315 281 N HA -0.083 4.661 4.740 0.006 0.000 0.270 281 N C -0.243 175.313 175.510 0.076 0.000 1.329 281 N CA 0.493 53.590 53.050 0.078 0.000 0.860 281 N CB 0.566 39.095 38.487 0.069 0.000 1.095 281 N HN 0.618 nan 8.380 nan 0.000 0.487 282 K N 2.061 122.488 120.400 0.045 0.000 2.569 282 K HA -0.142 4.181 4.320 0.006 0.000 0.280 282 K C 0.070 176.677 176.600 0.011 0.000 0.984 282 K CA 0.498 56.797 56.287 0.019 0.000 1.064 282 K CB 0.316 32.821 32.500 0.007 0.000 0.866 282 K HN 0.538 nan 8.250 nan 0.000 0.492 283 D N 0.588 120.971 120.400 -0.029 0.000 2.775 283 D HA -0.144 4.500 4.640 0.006 0.000 0.235 283 D C -0.260 176.043 176.300 0.004 0.000 1.120 283 D CA 1.120 55.090 54.000 -0.050 0.000 0.708 283 D CB -1.193 39.604 40.800 -0.006 0.000 1.084 283 D HN 0.617 nan 8.370 nan 0.000 0.434 284 S N -1.242 114.458 115.700 0.001 0.000 2.565 284 S HA 0.383 4.856 4.470 0.006 0.000 0.274 284 S C 1.503 176.056 174.600 -0.079 0.000 1.309 284 S CA -0.577 57.636 58.200 0.021 0.000 1.043 284 S CB 2.271 65.522 63.200 0.084 0.000 0.939 284 S HN -0.004 nan 8.310 nan 0.000 0.504 285 V N 4.146 124.006 119.914 -0.089 0.000 2.343 285 V HA -0.109 4.014 4.120 0.006 0.000 0.247 285 V C 2.369 178.181 176.094 -0.470 0.000 1.051 285 V CA 1.745 63.907 62.300 -0.229 0.000 1.036 285 V CB -0.991 30.706 31.823 -0.210 0.000 0.654 285 V HN 0.875 nan 8.190 nan 0.000 0.451 286 L N 0.022 120.963 121.223 -0.470 0.000 2.012 286 L HA -0.157 4.186 4.340 0.006 0.000 0.210 286 L C 2.373 178.979 176.870 -0.440 0.000 1.073 286 L CA 1.967 56.482 54.840 -0.541 0.000 0.748 286 L CB -0.556 41.293 42.059 -0.351 0.000 0.891 286 L HN 0.156 nan 8.230 nan 0.000 0.431 287 V N -0.622 119.078 119.914 -0.357 0.000 2.427 287 V HA -0.319 3.804 4.120 0.006 0.000 0.248 287 V C 2.533 178.478 176.094 -0.248 0.000 1.051 287 V CA 1.936 64.046 62.300 -0.318 0.000 1.048 287 V CB -0.613 31.054 31.823 -0.260 0.000 0.666 287 V HN 0.580 nan 8.190 nan 0.000 0.456 288 M N -0.195 119.262 119.600 -0.239 0.000 2.117 288 M HA -0.150 4.333 4.480 0.006 0.000 0.262 288 M C 2.093 178.278 176.300 -0.191 0.000 1.065 288 M CA 2.025 57.206 55.300 -0.198 0.000 1.114 288 M CB -0.139 32.350 32.600 -0.183 0.000 1.361 288 M HN 0.253 nan 8.290 nan 0.000 0.408 289 V N -0.394 119.352 119.914 -0.281 0.000 2.379 289 V HA -0.192 3.931 4.120 0.006 0.000 0.245 289 V C 2.486 178.469 176.094 -0.185 0.000 1.044 289 V CA 1.869 64.013 62.300 -0.259 0.000 1.036 289 V CB -0.448 31.092 31.823 -0.471 0.000 0.664 289 V HN 0.577 nan 8.190 nan 0.000 0.453 290 S N -0.662 114.908 115.700 -0.216 0.000 2.383 290 S HA -0.218 4.256 4.470 0.006 0.000 0.229 290 S C 2.185 176.721 174.600 -0.107 0.000 1.030 290 S CA 1.686 59.795 58.200 -0.152 0.000 1.002 290 S CB -0.183 62.904 63.200 -0.188 0.000 0.829 290 S HN 0.521 nan 8.310 nan 0.000 0.467 291 R N 0.395 120.826 120.500 -0.115 0.000 2.066 291 R HA 0.035 4.379 4.340 0.006 0.000 0.232 291 R C 2.666 178.932 176.300 -0.056 0.000 1.131 291 R CA 1.219 57.270 56.100 -0.080 0.000 0.955 291 R CB -0.615 29.635 30.300 -0.083 0.000 0.851 291 R HN 0.442 nan 8.270 nan 0.000 0.432 292 A N 0.547 123.333 122.820 -0.057 0.000 1.884 292 A HA -0.194 4.129 4.320 0.006 0.000 0.219 292 A C 2.321 179.891 177.584 -0.023 0.000 1.197 292 A CA 1.908 53.925 52.037 -0.033 0.000 0.637 292 A CB -0.880 18.103 19.000 -0.029 0.000 0.827 292 A HN 0.169 nan 8.150 nan 0.000 0.450 293 V N -0.374 119.524 119.914 -0.028 0.000 2.343 293 V HA -0.323 3.801 4.120 0.006 0.000 0.247 293 V C 2.740 178.828 176.094 -0.009 0.000 1.051 293 V CA 2.481 64.774 62.300 -0.012 0.000 1.036 293 V CB -0.734 31.085 31.823 -0.007 0.000 0.654 293 V HN 0.772 nan 8.190 nan 0.000 0.451 294 Q N -0.218 119.571 119.800 -0.019 0.000 2.084 294 Q HA -0.216 4.128 4.340 0.006 0.000 0.202 294 Q C 2.272 178.267 176.000 -0.009 0.000 0.978 294 Q CA 1.680 57.474 55.803 -0.014 0.000 0.844 294 Q CB -0.080 28.644 28.738 -0.023 0.000 0.898 294 Q HN 0.559 nan 8.270 nan 0.000 0.426 295 K N -0.852 119.540 120.400 -0.012 0.000 2.209 295 K HA 0.004 4.327 4.320 0.006 0.000 0.204 295 K C 0.219 176.818 176.600 -0.002 0.000 1.048 295 K CA 0.671 56.954 56.287 -0.007 0.000 0.940 295 K CB 0.018 32.513 32.500 -0.009 0.000 0.729 295 K HN 0.372 nan 8.250 nan 0.000 0.451 296 G N 0.859 109.658 108.800 -0.001 0.000 3.233 296 G HA2 -0.143 3.821 3.960 0.006 0.000 0.686 296 G HA3 -0.143 3.821 3.960 0.006 0.000 0.686 296 G C -0.990 173.914 174.900 0.006 0.000 1.153 296 G CA -1.011 44.092 45.100 0.004 0.000 0.853 296 G HN 0.046 nan 8.290 nan 0.000 0.582 297 L N 2.145 123.373 121.223 0.009 0.000 2.326 297 L HA 0.402 4.746 4.340 0.006 0.000 0.278 297 L C 1.775 178.655 176.870 0.017 0.000 1.092 297 L CA -0.702 54.146 54.840 0.012 0.000 0.810 297 L CB 1.380 43.446 42.059 0.013 0.000 1.153 297 L HN 0.749 nan 8.230 nan 0.000 0.439 298 K N 0.712 121.125 120.400 0.022 0.000 2.186 298 K HA 0.034 4.357 4.320 0.006 0.000 0.202 298 K C 0.599 177.223 176.600 0.040 0.000 1.052 298 K CA 0.448 56.751 56.287 0.027 0.000 0.965 298 K CB 0.398 32.914 32.500 0.026 0.000 0.746 298 K HN 0.531 nan 8.250 nan 0.000 0.457 299 S N -0.598 115.131 115.700 0.049 0.000 2.599 299 S HA 0.315 4.789 4.470 0.006 0.000 0.287 299 S C -2.302 172.320 174.600 0.036 0.000 1.105 299 S CA -1.714 56.534 58.200 0.080 0.000 0.899 299 S CB 1.674 64.961 63.200 0.145 0.000 1.100 299 S HN -0.134 nan 8.310 nan 0.000 0.482 300 P HA 0.112 nan 4.420 nan 0.000 0.235 300 P C -0.375 176.813 177.300 -0.186 0.000 1.177 300 P CA 0.358 63.364 63.100 -0.157 0.000 0.785 300 P CB -0.061 31.450 31.700 -0.314 0.000 0.885 301 Y N 0.053 120.346 120.300 -0.012 0.000 2.359 301 Y HA 0.091 4.644 4.550 0.005 0.000 0.330 301 Y C 2.205 178.090 175.900 -0.024 0.000 1.143 301 Y CA -0.205 57.874 58.100 -0.035 0.000 1.318 301 Y CB 0.399 38.800 38.460 -0.098 0.000 1.234 301 Y HN -0.257 nan 8.280 nan 0.000 0.522 302 L N 2.564 123.873 121.223 0.143 0.000 2.012 302 L HA -0.271 4.072 4.340 0.006 0.000 0.210 302 L C 2.484 179.390 176.870 0.060 0.000 1.073 302 L CA 1.785 56.691 54.840 0.111 0.000 0.748 302 L CB -0.338 41.813 42.059 0.153 0.000 0.891 302 L HN 0.744 nan 8.230 nan 0.000 0.431 303 R N -0.399 120.109 120.500 0.013 0.000 2.170 303 R HA -0.193 4.151 4.340 0.006 0.000 0.242 303 R C 1.076 177.351 176.300 -0.041 0.000 1.145 303 R CA 1.870 57.932 56.100 -0.064 0.000 0.984 303 R CB -0.640 29.495 30.300 -0.275 0.000 0.869 303 R HN 0.320 nan 8.270 nan 0.000 0.455 304 D N 0.691 121.091 120.400 -0.000 0.000 2.340 304 D HA 0.147 4.791 4.640 0.006 0.000 0.220 304 D C 0.507 176.818 176.300 0.019 0.000 1.039 304 D CA 0.203 54.209 54.000 0.011 0.000 0.866 304 D CB 0.090 40.916 40.800 0.044 0.000 0.913 304 D HN 0.287 nan 8.370 nan 0.000 0.523 305 I N 1.776 122.358 120.570 0.020 0.000 2.692 305 I HA -0.024 4.150 4.170 0.006 0.000 0.284 305 I C -1.106 175.015 176.117 0.007 0.000 1.159 305 I CA -1.399 59.911 61.300 0.016 0.000 1.423 305 I CB 0.984 38.995 38.000 0.017 0.000 1.380 305 I HN -0.294 nan 8.210 nan 0.000 0.580 306 P HA -0.194 nan 4.420 nan 0.000 0.215 306 P C 1.545 178.856 177.300 0.018 0.000 1.157 306 P CA 1.444 64.553 63.100 0.015 0.000 0.863 306 P CB -0.096 31.619 31.700 0.025 0.000 0.787 307 H N -0.130 118.909 119.070 -0.052 0.000 2.353 307 H HA -0.073 4.487 4.556 0.006 0.000 0.300 307 H C 1.583 176.843 175.328 -0.114 0.000 1.090 307 H CA 1.356 57.359 56.048 -0.076 0.000 1.327 307 H CB -0.238 29.477 29.762 -0.079 0.000 1.383 307 H HN -0.153 nan 8.280 nan 0.000 0.508 308 V N 1.310 121.115 119.914 -0.183 0.000 2.295 308 V HA -0.261 3.863 4.120 0.006 0.000 0.246 308 V C 2.733 178.709 176.094 -0.197 0.000 1.049 308 V CA 2.137 64.301 62.300 -0.227 0.000 1.024 308 V CB -0.771 31.013 31.823 -0.064 0.000 0.648 308 V HN 0.350 nan 8.190 nan 0.000 0.447 309 Q N 0.524 120.258 119.800 -0.111 0.000 2.061 309 Q HA -0.260 4.083 4.340 0.006 0.000 0.204 309 Q C 2.211 178.158 176.000 -0.089 0.000 0.984 309 Q CA 2.114 57.875 55.803 -0.069 0.000 0.846 309 Q CB -0.431 28.287 28.738 -0.033 0.000 0.902 309 Q HN 0.721 nan 8.270 nan 0.000 0.421 310 Q N -0.811 118.917 119.800 -0.119 0.000 2.096 310 Q HA -0.112 4.232 4.340 0.006 0.000 0.204 310 Q C 1.496 177.412 176.000 -0.140 0.000 0.982 310 Q CA 1.926 57.666 55.803 -0.104 0.000 0.850 310 Q CB -0.104 28.582 28.738 -0.087 0.000 0.901 310 Q HN 0.615 nan 8.270 nan 0.000 0.422 311 T N -1.751 112.627 114.554 -0.293 0.000 3.163 311 T HA 0.149 4.503 4.350 0.006 0.000 0.252 311 T C 1.337 175.909 174.700 -0.214 0.000 1.056 311 T CA -0.280 61.612 62.100 -0.345 0.000 0.947 311 T CB 0.155 68.448 68.868 -0.958 0.000 1.016 311 T HN 0.036 nan 8.240 nan 0.000 0.554 312 L N 1.720 122.868 121.223 -0.125 0.000 2.079 312 L HA 0.171 4.515 4.340 0.006 0.000 0.210 312 L C 2.621 179.498 176.870 0.012 0.000 1.081 312 L CA 1.791 56.606 54.840 -0.041 0.000 0.752 312 L CB -1.037 41.028 42.059 0.010 0.000 0.896 312 L HN 0.382 nan 8.230 nan 0.000 0.433 313 A N -0.653 122.177 122.820 0.017 0.000 1.898 313 A HA -0.048 4.276 4.320 0.006 0.000 0.216 313 A C 2.462 180.077 177.584 0.053 0.000 1.181 313 A CA 1.522 53.577 52.037 0.031 0.000 0.620 313 A CB -1.124 17.891 19.000 0.025 0.000 0.819 313 A HN 0.531 nan 8.150 nan 0.000 0.442 314 A N 0.026 122.904 122.820 0.097 0.000 1.986 314 A HA -0.209 4.115 4.320 0.006 0.000 0.220 314 A C 2.197 179.859 177.584 0.130 0.000 1.171 314 A CA 1.678 53.804 52.037 0.149 0.000 0.640 314 A CB -0.449 18.760 19.000 0.347 0.000 0.811 314 A HN 0.589 nan 8.150 nan 0.000 0.451 315 R N -1.464 119.103 120.500 0.111 0.000 2.200 315 R HA 0.201 4.544 4.340 0.006 0.000 0.208 315 R C 0.472 176.814 176.300 0.070 0.000 1.033 315 R CA 0.470 56.629 56.100 0.098 0.000 1.000 315 R CB -0.102 30.241 30.300 0.071 0.000 0.906 315 R HN 0.523 nan 8.270 nan 0.000 0.462 316 M N -0.491 119.141 119.600 0.052 0.000 2.849 316 M HA 0.449 4.932 4.480 0.006 0.000 0.299 316 M C -0.121 176.184 176.300 0.009 0.000 1.223 316 M CA -1.136 54.186 55.300 0.036 0.000 0.856 316 M CB 1.164 33.784 32.600 0.033 0.000 1.680 316 M HN -0.112 nan 8.290 nan 0.000 0.506 317 A N 0.965 123.780 122.820 -0.008 0.000 2.520 317 A HA 0.521 4.845 4.320 0.006 0.000 0.235 317 A C 0.552 178.121 177.584 -0.024 0.000 1.065 317 A CA 0.081 52.105 52.037 -0.022 0.000 0.764 317 A CB -0.269 18.711 19.000 -0.033 0.000 1.002 317 A HN 0.923 nan 8.150 nan 0.000 0.502 318 A N 0.000 122.806 122.820 -0.024 0.000 2.254 318 A HA 0.000 4.324 4.320 0.006 0.000 0.244 318 A CA 0.000 52.024 52.037 -0.022 0.000 0.836 318 A CB 0.000 18.986 19.000 -0.023 0.000 0.831 318 A HN 0.000 nan 8.150 nan 0.000 0.486