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 2x9w_1_A DATA FIRST_RESID 186 DATA SEQUENCE EAKPKIDKDF KGKANPDTPR VDKDTPVNHQ VGDVVEYEIV TKIPALANYA DATA SEQUENCE TANWSDRXTE GLAFNKGTVK VTVDDVALEA GDYALTEVAT GFDLKLTDAG DATA SEQUENCE LAKVNDQNAE KTVKITYSAT LNDKAIVEVP ESNDVTFNYG NNPDHGNTPK DATA SEQUENCE PNKPNENGDL TLTKTWVDAT GAPIPAGAEA TFDLVNAQAG KVVQTVTLTT DATA SEQUENCE DKNTVTVNGL DKNTEYKFVE RSIKGYSADY QEITTAGEIA VKNWKDENPK DATA SEQUENCE PLDPTEPKVV TYGKKFVKVN DKDNRLAGAE FVIANADNAG QYLARKADKV DATA SEQUENCE SQEEKQLVVT TKDALDRAVA AYNALTAQQQ TQQEKEKVDK AQAAYNAAVI DATA SEQUENCE AANNAFEWVA DKDNENVVKL VSDAQGRFEI TGLLAGTYYL EETKQPAGYA DATA SEQUENCE LLTSRQKFEV TATSYSATGQ GIEYTAGSGK DDATKVVNKK IT 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 186 E HA 0.000 nan 4.350 nan 0.000 0.291 186 E C 0.000 176.643 176.600 0.072 0.000 1.382 186 E CA 0.000 56.440 56.400 0.066 0.000 0.976 186 E CB 0.000 29.750 29.700 0.084 0.000 0.812 187 A N 3.248 126.109 122.820 0.068 0.000 2.425 187 A HA 0.349 4.668 4.320 -0.000 0.000 0.249 187 A C -0.067 177.575 177.584 0.097 0.000 1.084 187 A CA 0.127 52.203 52.037 0.065 0.000 0.781 187 A CB 0.424 19.451 19.000 0.045 0.000 1.019 187 A HN 0.424 nan 8.150 nan 0.000 0.490 188 K N 2.491 122.943 120.400 0.087 0.000 2.098 188 K HA 0.466 4.786 4.320 -0.000 0.000 0.258 188 K C -2.391 174.242 176.600 0.056 0.000 0.973 188 K CA -1.654 54.696 56.287 0.105 0.000 0.898 188 K CB 1.018 33.582 32.500 0.107 0.000 1.057 188 K HN 0.575 nan 8.250 nan 0.000 0.447 189 P HA 0.161 nan 4.420 nan 0.000 0.274 189 P C -1.216 176.070 177.300 -0.024 0.000 1.246 189 P CA -0.339 62.734 63.100 -0.046 0.000 0.795 189 P CB 0.867 32.468 31.700 -0.164 0.000 1.006 190 K N 0.572 120.952 120.400 -0.034 0.000 2.426 190 K HA 0.717 5.037 4.320 -0.000 0.000 0.251 190 K C -0.695 175.890 176.600 -0.025 0.000 0.941 190 K CA -0.830 55.452 56.287 -0.009 0.000 0.808 190 K CB 2.452 34.951 32.500 -0.001 0.000 1.265 190 K HN 0.418 nan 8.250 nan 0.000 0.432 191 I N 0.609 121.183 120.570 0.006 0.000 2.894 191 I HA 0.390 4.559 4.170 -0.000 0.000 0.302 191 I C -1.914 174.218 176.117 0.024 0.000 1.188 191 I CA -0.430 60.879 61.300 0.016 0.000 1.014 191 I CB 2.447 40.480 38.000 0.056 0.000 1.242 191 I HN 0.681 nan 8.210 nan 0.000 0.430 192 D N 4.310 124.723 120.400 0.022 0.000 2.602 192 D HA 0.431 5.071 4.640 -0.000 0.000 0.236 192 D C -1.749 174.562 176.300 0.019 0.000 1.209 192 D CA -0.496 53.514 54.000 0.017 0.000 0.831 192 D CB 2.156 42.960 40.800 0.005 0.000 1.478 192 D HN 0.476 nan 8.370 nan 0.000 0.438 193 K N 2.221 122.626 120.400 0.008 0.000 2.397 193 K HA 0.576 4.895 4.320 -0.000 0.000 0.253 193 K C -1.670 174.906 176.600 -0.041 0.000 0.932 193 K CA -0.549 55.741 56.287 0.006 0.000 0.795 193 K CB 1.511 34.019 32.500 0.013 0.000 1.159 193 K HN 0.443 nan 8.250 nan 0.000 0.424 194 D N 1.908 122.280 120.400 -0.047 0.000 2.768 194 D HA 0.291 4.931 4.640 -0.000 0.000 0.327 194 D C -0.771 175.429 176.300 -0.167 0.000 1.302 194 D CA -0.573 53.330 54.000 -0.163 0.000 0.897 194 D CB 0.758 41.507 40.800 -0.086 0.000 1.420 194 D HN 0.331 nan 8.370 nan 0.000 0.494 195 F N 1.187 121.136 119.950 -0.003 0.000 2.535 195 F HA 0.109 4.635 4.527 -0.000 0.000 0.332 195 F C 1.512 177.252 175.800 -0.099 0.000 1.208 195 F CA -0.129 57.791 58.000 -0.132 0.000 1.330 195 F CB 0.337 39.257 39.000 -0.134 0.000 1.167 195 F HN 0.062 nan 8.300 nan 0.000 0.597 196 K N 1.424 121.868 120.400 0.073 0.000 2.504 196 K HA 0.105 4.425 4.320 -0.000 0.000 0.278 196 K C 0.996 177.612 176.600 0.025 0.000 1.025 196 K CA 0.951 57.243 56.287 0.008 0.000 1.093 196 K CB -0.256 32.222 32.500 -0.037 0.000 0.873 196 K HN 0.907 nan 8.250 nan 0.000 0.483 197 G N 3.685 112.491 108.800 0.010 0.000 2.184 197 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.264 197 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.264 197 G C 0.507 175.419 174.900 0.021 0.000 0.975 197 G CA 0.745 45.851 45.100 0.009 0.000 0.642 197 G HN 0.732 nan 8.290 nan 0.000 0.536 198 K N -0.037 120.385 120.400 0.037 0.000 2.373 198 K HA 0.572 4.892 4.320 -0.000 0.000 0.200 198 K C 1.237 177.849 176.600 0.020 0.000 1.054 198 K CA 0.399 56.710 56.287 0.041 0.000 1.065 198 K CB 1.037 33.587 32.500 0.084 0.000 0.886 198 K HN 0.546 nan 8.250 nan 0.000 0.546 199 A N 2.332 125.157 122.820 0.008 0.000 2.477 199 A HA 0.193 4.513 4.320 -0.000 0.000 0.246 199 A C -0.151 177.433 177.584 -0.001 0.000 1.078 199 A CA 0.113 52.149 52.037 -0.001 0.000 0.770 199 A CB 0.101 19.098 19.000 -0.004 0.000 1.011 199 A HN 0.219 nan 8.150 nan 0.000 0.494 200 N N 2.687 121.387 118.700 -0.000 0.000 2.747 200 N HA 0.291 5.030 4.740 -0.000 0.000 0.262 200 N C -2.738 172.773 175.510 0.001 0.000 1.261 200 N CA -1.387 51.663 53.050 0.000 0.000 0.809 200 N CB 1.845 40.334 38.487 0.004 0.000 1.450 200 N HN 0.083 nan 8.380 nan 0.000 0.560 201 P HA -0.011 nan 4.420 nan 0.000 0.218 201 P C 0.511 177.814 177.300 0.005 0.000 1.149 201 P CA 0.956 64.057 63.100 0.002 0.000 0.817 201 P CB 0.562 32.259 31.700 -0.005 0.000 0.785 202 D N -1.296 119.106 120.400 0.003 0.000 2.137 202 D HA -0.013 4.627 4.640 -0.000 0.000 0.202 202 D C 0.335 176.640 176.300 0.008 0.000 0.970 202 D CA 1.370 55.374 54.000 0.006 0.000 0.837 202 D CB -0.210 40.593 40.800 0.004 0.000 0.981 202 D HN 0.135 nan 8.370 nan 0.000 0.475 203 T N 2.714 117.273 114.554 0.007 0.000 3.305 203 T HA 0.273 4.623 4.350 -0.000 0.000 0.348 203 T C -2.670 172.035 174.700 0.009 0.000 1.394 203 T CA -1.221 60.884 62.100 0.009 0.000 1.549 203 T CB 2.039 70.912 68.868 0.008 0.000 0.962 203 T HN -0.107 nan 8.240 nan 0.000 0.609 204 P HA 0.199 nan 4.420 nan 0.000 0.268 204 P C 0.242 177.548 177.300 0.011 0.000 1.205 204 P CA -0.563 62.541 63.100 0.008 0.000 0.771 204 P CB 0.649 32.353 31.700 0.008 0.000 0.858 205 R N 1.832 122.338 120.500 0.011 0.000 2.537 205 R HA 0.003 4.343 4.340 -0.000 0.000 0.281 205 R C 1.192 177.502 176.300 0.016 0.000 0.988 205 R CA 0.167 56.277 56.100 0.018 0.000 1.077 205 R CB 0.090 30.403 30.300 0.022 0.000 0.932 205 R HN 0.398 nan 8.270 nan 0.000 0.409 206 V N -0.012 119.914 119.914 0.019 0.000 3.608 206 V HA 0.066 4.186 4.120 -0.000 0.000 0.269 206 V C 0.509 176.616 176.094 0.023 0.000 1.245 206 V CA 0.917 63.228 62.300 0.018 0.000 1.138 206 V CB 0.149 31.982 31.823 0.017 0.000 0.841 206 V HN 0.843 nan 8.190 nan 0.000 0.451 207 D N -0.599 119.819 120.400 0.029 0.000 2.587 207 D HA 0.106 4.746 4.640 -0.000 0.000 0.233 207 D C 1.278 177.606 176.300 0.047 0.000 1.213 207 D CA -0.204 53.818 54.000 0.037 0.000 0.827 207 D CB 0.184 41.008 40.800 0.040 0.000 1.006 207 D HN 0.325 nan 8.370 nan 0.000 0.490 208 K N 0.142 120.563 120.400 0.035 0.000 2.211 208 K HA -0.096 4.224 4.320 -0.000 0.000 0.203 208 K C 0.572 177.197 176.600 0.043 0.000 1.050 208 K CA 0.827 57.133 56.287 0.032 0.000 0.945 208 K CB 0.176 32.673 32.500 -0.005 0.000 0.732 208 K HN 0.048 nan 8.250 nan 0.000 0.451 209 D N 0.444 120.867 120.400 0.037 0.000 2.371 209 D HA -0.050 4.590 4.640 -0.000 0.000 0.221 209 D C -0.109 176.225 176.300 0.058 0.000 0.986 209 D CA 0.754 54.778 54.000 0.040 0.000 0.899 209 D CB 0.038 40.855 40.800 0.028 0.000 0.902 209 D HN -0.011 nan 8.370 nan 0.000 0.530 210 T N 3.203 117.799 114.554 0.069 0.000 2.743 210 T HA 0.231 4.581 4.350 -0.000 0.000 0.290 210 T C -2.390 172.381 174.700 0.118 0.000 0.908 210 T CA -1.353 60.797 62.100 0.082 0.000 1.092 210 T CB 1.216 70.128 68.868 0.074 0.000 0.882 210 T HN -0.025 nan 8.240 nan 0.000 0.531 211 P HA 0.177 nan 4.420 nan 0.000 0.268 211 P C -0.512 176.872 177.300 0.139 0.000 1.205 211 P CA -0.449 62.742 63.100 0.152 0.000 0.771 211 P CB 0.479 32.258 31.700 0.132 0.000 0.858 212 V N 3.275 123.282 119.914 0.155 0.000 2.432 212 V HA 0.131 4.251 4.120 -0.000 0.000 0.275 212 V C 0.774 176.823 176.094 -0.075 0.000 1.043 212 V CA -0.521 61.789 62.300 0.017 0.000 0.925 212 V CB 0.601 32.375 31.823 -0.083 0.000 0.985 212 V HN 0.543 nan 8.190 nan 0.000 0.466 213 N N 4.775 123.347 118.700 -0.214 0.000 2.434 213 N HA 0.032 4.772 4.740 -0.000 0.000 0.268 213 N C -0.396 174.808 175.510 -0.510 0.000 1.256 213 N CA 0.638 53.426 53.050 -0.436 0.000 0.914 213 N CB 0.053 38.226 38.487 -0.524 0.000 1.088 213 N HN 0.713 nan 8.380 nan 0.000 0.478 214 H N 0.765 119.689 119.070 -0.243 0.000 2.855 214 H HA 0.307 4.862 4.556 -0.000 0.000 0.363 214 H C -0.478 174.780 175.328 -0.117 0.000 1.185 214 H CA -0.652 55.304 56.048 -0.153 0.000 1.174 214 H CB 1.721 31.413 29.762 -0.116 0.000 1.857 214 H HN 0.642 nan 8.280 nan 0.000 0.565 215 Q N 0.188 120.056 119.800 0.112 0.000 2.241 215 Q HA 0.505 4.845 4.340 -0.000 0.000 0.262 215 Q C -0.793 175.287 176.000 0.133 0.000 1.014 215 Q CA -1.075 54.807 55.803 0.132 0.000 0.885 215 Q CB 1.684 30.545 28.738 0.206 0.000 1.311 215 Q HN 0.196 nan 8.270 nan 0.000 0.461 216 V N 1.504 121.506 119.914 0.147 0.000 2.617 216 V HA 0.231 4.350 4.120 -0.000 0.000 0.304 216 V C 1.350 177.417 176.094 -0.045 0.000 1.040 216 V CA 1.799 64.112 62.300 0.021 0.000 1.149 216 V CB 0.020 31.818 31.823 -0.043 0.000 0.914 216 V HN 1.134 nan 8.190 nan 0.000 0.487 217 G N 3.613 112.379 108.800 -0.056 0.000 2.232 217 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.226 217 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.226 217 G C -0.043 174.841 174.900 -0.026 0.000 0.996 217 G CA -0.043 45.017 45.100 -0.067 0.000 0.626 217 G HN 0.663 nan 8.290 nan 0.000 0.509 218 D N 0.807 121.208 120.400 0.003 0.000 2.455 218 D HA 0.398 5.038 4.640 -0.000 0.000 0.241 218 D C 0.613 176.869 176.300 -0.074 0.000 1.138 218 D CA 0.203 54.197 54.000 -0.009 0.000 0.877 218 D CB 1.667 42.494 40.800 0.046 0.000 1.187 218 D HN 0.163 nan 8.370 nan 0.000 0.451 219 V N 3.547 123.415 119.914 -0.077 0.000 2.385 219 V HA 0.135 4.255 4.120 -0.000 0.000 0.269 219 V C 0.330 176.325 176.094 -0.164 0.000 1.043 219 V CA -0.577 61.672 62.300 -0.085 0.000 0.906 219 V CB 1.409 33.198 31.823 -0.056 0.000 0.995 219 V HN 0.212 nan 8.190 nan 0.000 0.467 220 V N 5.732 125.532 119.914 -0.190 0.000 2.394 220 V HA 0.371 4.491 4.120 -0.000 0.000 0.282 220 V C 0.195 176.076 176.094 -0.355 0.000 1.031 220 V CA -0.699 61.382 62.300 -0.364 0.000 0.881 220 V CB 1.495 33.060 31.823 -0.430 0.000 0.982 220 V HN 0.850 nan 8.190 nan 0.000 0.451 221 E N 4.313 124.285 120.200 -0.381 0.000 2.175 221 E HA 0.490 4.840 4.350 -0.000 0.000 0.278 221 E C -1.525 174.816 176.600 -0.432 0.000 0.969 221 E CA -0.375 55.843 56.400 -0.304 0.000 0.796 221 E CB 1.814 31.413 29.700 -0.168 0.000 1.104 221 E HN 0.608 nan 8.360 nan 0.000 0.395 222 Y N 0.656 120.774 120.300 -0.304 0.000 2.587 222 Y HA 0.381 4.931 4.550 -0.000 0.000 0.337 222 Y C 0.241 175.984 175.900 -0.262 0.000 1.065 222 Y CA -0.841 57.069 58.100 -0.316 0.000 1.126 222 Y CB 1.935 40.050 38.460 -0.576 0.000 1.279 222 Y HN 0.448 nan 8.280 nan 0.000 0.489 223 E N 1.789 122.014 120.200 0.042 0.000 2.278 223 E HA 0.493 4.842 4.350 -0.000 0.000 0.272 223 E C -1.948 174.681 176.600 0.047 0.000 0.890 223 E CA -0.439 55.974 56.400 0.022 0.000 0.770 223 E CB 1.415 31.114 29.700 -0.002 0.000 1.212 223 E HN 0.620 nan 8.360 nan 0.000 0.415 224 I N 4.166 124.763 120.570 0.044 0.000 2.382 224 I HA 0.335 4.504 4.170 -0.000 0.000 0.286 224 I C -0.681 175.404 176.117 -0.055 0.000 1.002 224 I CA -0.961 60.352 61.300 0.022 0.000 1.135 224 I CB 1.790 39.819 38.000 0.049 0.000 1.288 224 I HN 0.216 nan 8.210 nan 0.000 0.448 225 V N 5.163 125.058 119.914 -0.032 0.000 2.417 225 V HA 0.482 4.601 4.120 -0.000 0.000 0.291 225 V C -0.038 176.034 176.094 -0.037 0.000 1.024 225 V CA -0.318 61.950 62.300 -0.054 0.000 0.861 225 V CB 1.904 33.704 31.823 -0.038 0.000 0.985 225 V HN 0.735 nan 8.190 nan 0.000 0.436 226 T N 5.077 119.597 114.554 -0.057 0.000 2.824 226 T HA 0.486 4.836 4.350 -0.000 0.000 0.282 226 T C -0.565 174.090 174.700 -0.074 0.000 0.993 226 T CA -0.893 61.166 62.100 -0.069 0.000 0.967 226 T CB 1.478 70.298 68.868 -0.081 0.000 0.960 226 T HN 0.408 nan 8.240 nan 0.000 0.441 227 K N 3.226 123.582 120.400 -0.073 0.000 2.265 227 K HA 0.518 4.838 4.320 -0.000 0.000 0.267 227 K C -0.641 175.931 176.600 -0.046 0.000 0.994 227 K CA -0.437 55.823 56.287 -0.046 0.000 0.860 227 K CB 1.962 34.445 32.500 -0.028 0.000 1.099 227 K HN 0.574 nan 8.250 nan 0.000 0.448 228 I N 5.536 126.091 120.570 -0.025 0.000 2.378 228 I HA 0.234 4.404 4.170 -0.000 0.000 0.291 228 I C -1.984 174.120 176.117 -0.021 0.000 0.992 228 I CA -2.396 58.902 61.300 -0.003 0.000 1.154 228 I CB 2.045 40.058 38.000 0.022 0.000 1.315 228 I HN 0.254 nan 8.210 nan 0.000 0.448 229 P HA 0.086 nan 4.420 nan 0.000 0.272 229 P C -0.439 176.833 177.300 -0.047 0.000 1.223 229 P CA -0.320 62.771 63.100 -0.016 0.000 0.784 229 P CB 0.716 32.423 31.700 0.012 0.000 0.923 230 A N 3.056 125.857 122.820 -0.032 0.000 2.555 230 A HA 0.117 4.437 4.320 -0.000 0.000 0.233 230 A C 1.166 178.720 177.584 -0.049 0.000 1.060 230 A CA 0.161 52.175 52.037 -0.038 0.000 0.759 230 A CB -1.129 17.858 19.000 -0.022 0.000 0.995 230 A HN 0.734 nan 8.150 nan 0.000 0.506 231 L N -1.290 119.898 121.223 -0.060 0.000 4.089 231 L HA -0.240 4.100 4.340 -0.000 0.000 0.408 231 L C 1.001 177.813 176.870 -0.095 0.000 1.184 231 L CA 0.060 54.865 54.840 -0.059 0.000 0.947 231 L CB -2.549 39.493 42.059 -0.029 0.000 2.066 231 L HN 1.069 nan 8.230 nan 0.000 0.851 232 A N 0.383 123.091 122.820 -0.186 0.000 2.466 232 A HA 0.440 4.759 4.320 -0.000 0.000 0.238 232 A C 0.838 178.258 177.584 -0.273 0.000 1.074 232 A CA 0.880 52.695 52.037 -0.370 0.000 0.774 232 A CB 0.243 18.753 19.000 -0.817 0.000 1.015 232 A HN 0.423 nan 8.150 nan 0.000 0.498 233 N N 0.069 118.646 118.700 -0.205 0.000 2.664 233 N HA 0.225 4.965 4.740 -0.000 0.000 0.287 233 N C -1.798 173.783 175.510 0.119 0.000 1.869 233 N CA -0.279 52.746 53.050 -0.041 0.000 0.832 233 N CB -0.044 38.450 38.487 0.011 0.000 1.293 233 N HN 0.445 nan 8.380 nan 0.000 0.498 234 Y N 0.379 120.710 120.300 0.051 0.000 2.359 234 Y HA 0.364 4.914 4.550 -0.000 0.000 0.330 234 Y C 1.539 177.445 175.900 0.009 0.000 1.143 234 Y CA -0.939 57.188 58.100 0.045 0.000 1.318 234 Y CB 0.760 39.267 38.460 0.078 0.000 1.234 234 Y HN 0.314 nan 8.280 nan 0.000 0.522 235 A N 2.083 124.984 122.820 0.134 0.000 2.021 235 A HA 0.108 4.427 4.320 -0.000 0.000 0.216 235 A C 0.658 178.238 177.584 -0.007 0.000 1.163 235 A CA 0.942 53.001 52.037 0.036 0.000 0.676 235 A CB -0.066 18.922 19.000 -0.019 0.000 0.818 235 A HN 0.650 nan 8.150 nan 0.000 0.453 236 T N -0.371 114.159 114.554 -0.040 0.000 2.916 236 T HA 0.615 4.965 4.350 -0.000 0.000 0.298 236 T C -1.044 173.570 174.700 -0.144 0.000 1.031 236 T CA 0.252 62.279 62.100 -0.122 0.000 0.993 236 T CB 1.689 70.404 68.868 -0.254 0.000 1.045 236 T HN 0.599 nan 8.240 nan 0.000 0.454 237 A N 3.695 126.454 122.820 -0.102 0.000 2.522 237 A HA 0.739 5.059 4.320 -0.000 0.000 0.285 237 A C -0.847 176.584 177.584 -0.255 0.000 1.198 237 A CA -0.782 51.131 52.037 -0.207 0.000 0.742 237 A CB 0.396 19.508 19.000 0.187 0.000 1.176 237 A HN 0.606 nan 8.150 nan 0.000 0.444 238 N N 1.354 119.752 118.700 -0.503 0.000 2.258 238 N HA 0.534 5.274 4.740 -0.000 0.000 0.299 238 N C -1.266 174.098 175.510 -0.243 0.000 1.047 238 N CA -0.247 52.676 53.050 -0.210 0.000 0.814 238 N CB 1.423 39.807 38.487 -0.171 0.000 1.413 238 N HN 0.715 nan 8.380 nan 0.000 0.478 239 W N 0.398 121.802 121.300 0.173 0.000 2.573 239 W HA 0.474 5.134 4.660 -0.000 0.000 0.326 239 W C 0.036 176.537 176.519 -0.029 0.000 1.049 239 W CA -0.624 56.806 57.345 0.141 0.000 1.220 239 W CB 1.997 31.561 29.460 0.172 0.000 1.373 239 W HN 0.296 nan 8.180 nan 0.000 0.507 240 S N 2.287 118.020 115.700 0.055 0.000 2.594 240 S HA 0.306 4.776 4.470 -0.000 0.000 0.296 240 S C -1.404 173.014 174.600 -0.302 0.000 1.124 240 S CA -0.363 57.748 58.200 -0.147 0.000 1.011 240 S CB 1.248 64.399 63.200 -0.081 0.000 1.016 240 S HN 0.428 nan 8.310 nan 0.000 0.485 241 D N 2.752 122.780 120.400 -0.621 0.000 2.787 241 D HA 0.541 5.181 4.640 -0.000 0.000 0.246 241 D C -0.611 175.344 176.300 -0.575 0.000 1.150 241 D CA -0.420 53.175 54.000 -0.675 0.000 0.864 241 D CB 1.180 41.281 40.800 -1.164 0.000 1.481 241 D HN 0.445 nan 8.370 nan 0.000 0.509 245 E N 0.625 120.821 120.200 -0.006 0.000 2.338 245 E HA 0.023 4.373 4.350 -0.000 0.000 0.197 245 E C 1.728 178.338 176.600 0.016 0.000 1.007 245 E CA 1.139 57.544 56.400 0.008 0.000 0.849 245 E CB -0.742 28.959 29.700 0.003 0.000 0.774 245 E HN 0.856 nan 8.360 nan 0.000 0.506 246 G N 1.094 109.902 108.800 0.013 0.000 2.848 246 G HA2 0.080 4.040 3.960 -0.000 0.000 0.208 246 G HA3 0.080 4.040 3.960 -0.000 0.000 0.208 246 G C 0.455 175.378 174.900 0.039 0.000 1.152 246 G CA -0.140 44.971 45.100 0.018 0.000 0.789 246 G HN 0.116 nan 8.290 nan 0.000 0.531 247 L N 1.179 122.437 121.223 0.058 0.000 2.305 247 L HA 0.624 4.964 4.340 -0.000 0.000 0.284 247 L C -0.050 176.885 176.870 0.109 0.000 1.013 247 L CA -0.879 54.019 54.840 0.096 0.000 0.819 247 L CB 2.136 44.272 42.059 0.128 0.000 1.227 247 L HN 0.006 nan 8.230 nan 0.000 0.417 248 A N 3.923 126.809 122.820 0.109 0.000 2.252 248 A HA 0.388 4.708 4.320 -0.000 0.000 0.309 248 A C -0.607 177.084 177.584 0.178 0.000 1.285 248 A CA -0.445 51.663 52.037 0.118 0.000 0.900 248 A CB 0.171 19.206 19.000 0.059 0.000 1.157 248 A HN 0.541 nan 8.150 nan 0.000 0.536 249 F N 3.698 123.703 119.950 0.092 0.000 2.602 249 F HA 0.078 4.605 4.527 -0.000 0.000 0.385 249 F C 0.026 175.892 175.800 0.111 0.000 1.063 249 F CA -0.252 57.828 58.000 0.133 0.000 1.233 249 F CB 0.420 39.482 39.000 0.103 0.000 1.067 249 F HN 0.544 nan 8.300 nan 0.000 0.564 250 N N 7.286 125.641 118.700 -0.575 0.000 2.439 250 N HA 0.075 4.815 4.740 -0.000 0.000 0.243 250 N C -0.389 174.562 175.510 -0.931 0.000 1.088 250 N CA -0.180 52.545 53.050 -0.542 0.000 0.940 250 N CB 0.476 38.825 38.487 -0.229 0.000 1.180 250 N HN 0.556 nan 8.380 nan 0.000 0.505 251 K N 0.130 120.095 120.400 -0.725 0.000 2.469 251 K HA 0.125 4.445 4.320 -0.000 0.000 0.274 251 K C 1.107 177.556 176.600 -0.251 0.000 0.983 251 K CA 0.459 56.470 56.287 -0.459 0.000 0.974 251 K CB 0.413 32.836 32.500 -0.128 0.000 0.913 251 K HN 0.709 nan 8.250 nan 0.000 0.493 252 G N 1.087 109.813 108.800 -0.124 0.000 2.176 252 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.253 252 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.253 252 G C 0.721 175.586 174.900 -0.058 0.000 0.979 252 G CA 0.718 45.782 45.100 -0.060 0.000 0.641 252 G HN 0.701 nan 8.290 nan 0.000 0.530 253 T N -1.851 112.649 114.554 -0.090 0.000 3.086 253 T HA 0.513 4.863 4.350 -0.000 0.000 0.250 253 T C 0.864 175.583 174.700 0.030 0.000 1.074 253 T CA 0.476 62.559 62.100 -0.027 0.000 0.988 253 T CB 0.748 69.606 68.868 -0.018 0.000 0.988 253 T HN 0.622 nan 8.240 nan 0.000 0.530 254 V N 2.384 122.299 119.914 0.002 0.000 2.479 254 V HA 0.339 4.459 4.120 -0.000 0.000 0.281 254 V C 0.197 176.253 176.094 -0.063 0.000 1.031 254 V CA -0.306 61.947 62.300 -0.079 0.000 1.038 254 V CB 0.622 32.256 31.823 -0.315 0.000 0.981 254 V HN 0.431 nan 8.190 nan 0.000 0.478 255 K N 4.073 124.429 120.400 -0.074 0.000 2.378 255 K HA 0.764 5.084 4.320 -0.000 0.000 0.252 255 K C -1.774 174.721 176.600 -0.176 0.000 0.931 255 K CA -0.614 55.620 56.287 -0.089 0.000 0.794 255 K CB 2.365 34.836 32.500 -0.048 0.000 1.181 255 K HN 0.470 nan 8.250 nan 0.000 0.425 256 V N 3.513 123.281 119.914 -0.243 0.000 2.638 256 V HA 0.605 4.725 4.120 -0.000 0.000 0.306 256 V C -1.152 174.808 176.094 -0.223 0.000 1.052 256 V CA -0.086 62.017 62.300 -0.328 0.000 0.885 256 V CB 1.858 33.335 31.823 -0.576 0.000 0.999 256 V HN 1.008 nan 8.190 nan 0.000 0.424 257 T N 3.262 117.705 114.554 -0.185 0.000 2.907 257 T HA 0.819 5.169 4.350 -0.000 0.000 0.292 257 T C -1.066 173.569 174.700 -0.110 0.000 1.043 257 T CA -0.768 61.264 62.100 -0.114 0.000 1.003 257 T CB 1.815 70.635 68.868 -0.080 0.000 1.084 257 T HN 0.659 nan 8.240 nan 0.000 0.483 258 V N 2.234 122.110 119.914 -0.063 0.000 2.483 258 V HA 0.389 4.509 4.120 -0.000 0.000 0.297 258 V C -0.557 175.520 176.094 -0.029 0.000 1.027 258 V CA -0.661 61.614 62.300 -0.042 0.000 0.855 258 V CB 1.111 32.927 31.823 -0.012 0.000 0.995 258 V HN 1.117 nan 8.190 nan 0.000 0.424 259 D N 3.417 123.800 120.400 -0.030 0.000 2.701 259 D HA -0.189 4.451 4.640 -0.000 0.000 0.235 259 D C 0.590 176.876 176.300 -0.024 0.000 1.155 259 D CA 1.479 55.465 54.000 -0.024 0.000 0.649 259 D CB -0.756 40.034 40.800 -0.015 0.000 1.050 259 D HN 0.912 nan 8.370 nan 0.000 0.425 260 D N -2.754 117.626 120.400 -0.033 0.000 3.076 260 D HA -0.189 4.451 4.640 -0.000 0.000 0.218 260 D C -0.228 176.057 176.300 -0.024 0.000 1.156 260 D CA 0.957 54.939 54.000 -0.031 0.000 0.921 260 D CB -1.040 39.746 40.800 -0.024 0.000 1.113 260 D HN 0.333 nan 8.370 nan 0.000 0.418 261 V N 0.596 120.496 119.914 -0.023 0.000 2.370 261 V HA 0.624 4.744 4.120 -0.000 0.000 0.283 261 V C 0.881 176.966 176.094 -0.016 0.000 1.023 261 V CA -0.653 61.639 62.300 -0.014 0.000 0.857 261 V CB 1.646 33.467 31.823 -0.005 0.000 0.985 261 V HN 0.309 nan 8.190 nan 0.000 0.443 262 A N 6.112 128.925 122.820 -0.011 0.000 2.567 262 A HA 0.303 4.623 4.320 -0.000 0.000 0.240 262 A C 0.167 177.764 177.584 0.022 0.000 1.053 262 A CA 0.108 52.142 52.037 -0.004 0.000 0.755 262 A CB -0.117 18.889 19.000 0.011 0.000 0.978 262 A HN 0.826 nan 8.150 nan 0.000 0.507 263 L N 1.745 122.986 121.223 0.031 0.000 2.473 263 L HA 0.165 4.505 4.340 -0.000 0.000 0.268 263 L C 0.802 177.775 176.870 0.171 0.000 1.215 263 L CA -0.101 54.804 54.840 0.108 0.000 0.823 263 L CB 0.365 42.509 42.059 0.142 0.000 1.099 263 L HN 0.781 nan 8.230 nan 0.000 0.483 264 E N 0.134 120.424 120.200 0.149 0.000 2.318 264 E HA 0.236 4.586 4.350 -0.000 0.000 0.265 264 E C 0.674 177.317 176.600 0.071 0.000 1.069 264 E CA 0.191 56.651 56.400 0.100 0.000 0.893 264 E CB 1.421 31.153 29.700 0.053 0.000 1.076 264 E HN 0.619 nan 8.360 nan 0.000 0.414 265 A N 1.810 124.613 122.820 -0.029 0.000 1.948 265 A HA -0.160 4.159 4.320 -0.000 0.000 0.220 265 A C 1.957 179.400 177.584 -0.234 0.000 1.177 265 A CA 2.004 53.924 52.037 -0.195 0.000 0.636 265 A CB -1.022 17.899 19.000 -0.132 0.000 0.815 265 A HN 0.702 nan 8.150 nan 0.000 0.449 266 G N -1.149 107.595 108.800 -0.092 0.000 2.679 266 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.212 266 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.212 266 G C 0.742 175.635 174.900 -0.011 0.000 1.137 266 G CA 0.867 45.932 45.100 -0.058 0.000 0.787 266 G HN 0.459 nan 8.290 nan 0.000 0.534 267 D N -0.964 119.461 120.400 0.041 0.000 2.348 267 D HA 0.133 4.773 4.640 -0.000 0.000 0.211 267 D C 0.159 176.625 176.300 0.277 0.000 0.998 267 D CA 0.427 54.526 54.000 0.165 0.000 0.873 267 D CB 0.215 41.153 40.800 0.229 0.000 0.925 267 D HN 0.579 nan 8.370 nan 0.000 0.524 268 Y N -1.906 118.432 120.300 0.064 0.000 2.592 268 Y HA 0.653 5.203 4.550 -0.000 0.000 0.334 268 Y C -1.621 174.319 175.900 0.067 0.000 1.136 268 Y CA -2.060 56.091 58.100 0.085 0.000 1.042 268 Y CB 0.878 39.399 38.460 0.101 0.000 1.325 268 Y HN -0.185 nan 8.280 nan 0.000 0.457 269 A N 2.911 125.823 122.820 0.154 0.000 2.303 269 A HA 0.709 5.029 4.320 -0.000 0.000 0.320 269 A C -1.851 175.846 177.584 0.189 0.000 1.192 269 A CA -0.657 51.419 52.037 0.064 0.000 0.821 269 A CB 0.994 20.027 19.000 0.055 0.000 1.188 269 A HN 0.876 nan 8.150 nan 0.000 0.492 270 L N 3.248 124.558 121.223 0.144 0.000 2.313 270 L HA 0.736 5.076 4.340 -0.000 0.000 0.283 270 L C 0.226 177.179 176.870 0.138 0.000 1.013 270 L CA 0.251 55.218 54.840 0.213 0.000 0.816 270 L CB 1.940 44.152 42.059 0.255 0.000 1.236 270 L HN 0.727 nan 8.230 nan 0.000 0.419 271 T N 0.937 115.580 114.554 0.148 0.000 2.792 271 T HA 0.644 4.994 4.350 -0.000 0.000 0.280 271 T C -0.443 174.338 174.700 0.134 0.000 0.990 271 T CA -0.723 61.446 62.100 0.115 0.000 0.960 271 T CB 1.142 70.060 68.868 0.084 0.000 0.939 271 T HN 0.670 nan 8.240 nan 0.000 0.439 272 E N 1.866 122.152 120.200 0.144 0.000 2.171 272 E HA 0.607 4.957 4.350 -0.000 0.000 0.271 272 E C -0.031 176.664 176.600 0.158 0.000 0.916 272 E CA -1.074 55.447 56.400 0.202 0.000 0.774 272 E CB 2.179 32.087 29.700 0.346 0.000 1.128 272 E HN 0.726 nan 8.360 nan 0.000 0.403 273 V N -1.000 118.989 119.914 0.125 0.000 3.164 273 V HA 0.687 4.807 4.120 -0.000 0.000 0.313 273 V C 0.888 177.077 176.094 0.157 0.000 1.188 273 V CA -0.344 62.019 62.300 0.104 0.000 1.058 273 V CB 1.219 33.067 31.823 0.041 0.000 1.110 273 V HN 0.723 nan 8.190 nan 0.000 0.453 274 A N 0.342 123.232 122.820 0.116 0.000 1.972 274 A HA -0.044 4.276 4.320 -0.000 0.000 0.219 274 A C 1.848 179.519 177.584 0.145 0.000 1.169 274 A CA 2.467 54.583 52.037 0.133 0.000 0.635 274 A CB -1.074 17.975 19.000 0.080 0.000 0.810 274 A HN 1.572 nan 8.150 nan 0.000 0.446 275 T N -4.286 110.312 114.554 0.073 0.000 3.163 275 T HA 0.518 4.868 4.350 -0.000 0.000 0.252 275 T C 0.720 175.380 174.700 -0.066 0.000 1.056 275 T CA 0.784 62.901 62.100 0.027 0.000 0.947 275 T CB 0.205 69.066 68.868 -0.011 0.000 1.016 275 T HN 1.454 nan 8.240 nan 0.000 0.554 276 G N 1.327 110.040 108.800 -0.144 0.000 2.403 276 G HA2 0.397 4.357 3.960 -0.000 0.000 0.223 276 G HA3 0.397 4.357 3.960 -0.000 0.000 0.223 276 G C -1.667 172.874 174.900 -0.599 0.000 1.287 276 G CA -0.450 44.335 45.100 -0.524 0.000 0.982 276 G HN 0.801 nan 8.290 nan 0.000 0.471 277 F N -1.107 118.459 119.950 -0.640 0.000 2.713 277 F HA 0.792 5.319 4.527 -0.000 0.000 0.311 277 F C -1.899 173.760 175.800 -0.235 0.000 1.141 277 F CA -1.286 56.437 58.000 -0.461 0.000 0.939 277 F CB 1.539 40.161 39.000 -0.630 0.000 1.325 277 F HN 0.435 nan 8.300 nan 0.000 0.453 278 D N 2.294 122.762 120.400 0.113 0.000 2.649 278 D HA 0.463 5.103 4.640 -0.000 0.000 0.249 278 D C -1.572 174.911 176.300 0.306 0.000 1.112 278 D CA -0.217 53.853 54.000 0.117 0.000 0.850 278 D CB 3.136 43.966 40.800 0.050 0.000 1.399 278 D HN 0.697 nan 8.370 nan 0.000 0.503 279 L N 2.230 123.681 121.223 0.380 0.000 2.343 279 L HA 0.388 4.728 4.340 -0.000 0.000 0.278 279 L C -1.112 176.018 176.870 0.433 0.000 0.996 279 L CA -0.522 54.567 54.840 0.413 0.000 0.831 279 L CB 0.900 43.199 42.059 0.400 0.000 1.232 279 L HN 0.138 nan 8.230 nan 0.000 0.413 280 K N 6.420 127.027 120.400 0.346 0.000 2.376 280 K HA 0.475 4.795 4.320 -0.000 0.000 0.257 280 K C -1.048 175.730 176.600 0.297 0.000 0.939 280 K CA -0.738 55.707 56.287 0.263 0.000 0.809 280 K CB 2.386 34.963 32.500 0.129 0.000 1.121 280 K HN 0.533 nan 8.250 nan 0.000 0.425 281 L N 3.267 124.676 121.223 0.310 0.000 2.455 281 L HA 0.064 4.404 4.340 -0.000 0.000 0.272 281 L C 1.237 178.214 176.870 0.179 0.000 1.174 281 L CA 0.065 55.077 54.840 0.288 0.000 0.869 281 L CB 0.221 42.460 42.059 0.300 0.000 1.130 281 L HN 0.816 nan 8.230 nan 0.000 0.474 282 T N -1.858 112.793 114.554 0.162 0.000 2.770 282 T HA 0.081 4.431 4.350 -0.000 0.000 0.281 282 T C 0.841 175.595 174.700 0.090 0.000 0.981 282 T CA -0.758 61.401 62.100 0.098 0.000 0.955 282 T CB 0.969 69.881 68.868 0.074 0.000 1.060 282 T HN 0.496 nan 8.240 nan 0.000 0.531 283 D N 0.374 120.811 120.400 0.062 0.000 2.178 283 D HA -0.030 4.610 4.640 -0.000 0.000 0.201 283 D C 2.291 178.626 176.300 0.059 0.000 0.980 283 D CA 1.503 55.536 54.000 0.055 0.000 0.842 283 D CB -0.744 40.078 40.800 0.037 0.000 0.948 283 D HN 0.707 nan 8.370 nan 0.000 0.472 284 A N 0.681 123.537 122.820 0.060 0.000 1.930 284 A HA 0.016 4.336 4.320 -0.000 0.000 0.217 284 A C 2.362 179.995 177.584 0.082 0.000 1.175 284 A CA 1.900 53.972 52.037 0.060 0.000 0.627 284 A CB -0.881 18.150 19.000 0.051 0.000 0.815 284 A HN 0.304 nan 8.150 nan 0.000 0.443 285 G N -0.290 108.579 108.800 0.114 0.000 2.394 285 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.215 285 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.215 285 G C 1.531 176.513 174.900 0.137 0.000 1.165 285 G CA 0.846 46.034 45.100 0.147 0.000 0.784 285 G HN 0.407 nan 8.290 nan 0.000 0.535 286 L N 0.882 122.183 121.223 0.130 0.000 2.079 286 L HA -0.113 4.227 4.340 -0.000 0.000 0.210 286 L C 3.353 180.267 176.870 0.074 0.000 1.081 286 L CA 0.986 55.897 54.840 0.118 0.000 0.752 286 L CB -0.333 41.790 42.059 0.106 0.000 0.896 286 L HN 0.302 nan 8.230 nan 0.000 0.433 287 A N -0.158 122.698 122.820 0.060 0.000 2.076 287 A HA -0.208 4.112 4.320 -0.000 0.000 0.220 287 A C 2.236 179.839 177.584 0.033 0.000 1.160 287 A CA 1.542 53.602 52.037 0.038 0.000 0.653 287 A CB -0.310 18.711 19.000 0.035 0.000 0.801 287 A HN 0.384 nan 8.150 nan 0.000 0.455 288 K N -0.592 119.837 120.400 0.049 0.000 2.365 288 K HA 0.047 4.367 4.320 -0.000 0.000 0.197 288 K C 1.421 178.041 176.600 0.033 0.000 1.042 288 K CA 1.135 57.446 56.287 0.041 0.000 0.987 288 K CB 0.188 32.719 32.500 0.053 0.000 0.779 288 K HN 0.539 nan 8.250 nan 0.000 0.484 289 V N -2.481 117.457 119.914 0.040 0.000 3.635 289 V HA 0.194 4.314 4.120 -0.000 0.000 0.266 289 V C 0.152 176.209 176.094 -0.063 0.000 1.316 289 V CA -0.439 61.870 62.300 0.015 0.000 1.060 289 V CB -0.067 31.806 31.823 0.082 0.000 0.820 289 V HN 0.020 nan 8.190 nan 0.000 0.447 290 N N 1.611 120.276 118.700 -0.057 0.000 2.508 290 N HA 0.286 5.026 4.740 -0.000 0.000 0.285 290 N C 0.188 175.658 175.510 -0.067 0.000 1.144 290 N CA 0.488 53.476 53.050 -0.103 0.000 0.978 290 N CB 0.975 39.424 38.487 -0.064 0.000 1.180 290 N HN 0.361 nan 8.380 nan 0.000 0.484 291 D N -0.211 120.144 120.400 -0.076 0.000 2.837 291 D HA -0.173 4.467 4.640 -0.000 0.000 0.230 291 D C -0.748 175.530 176.300 -0.036 0.000 1.152 291 D CA 0.945 54.917 54.000 -0.046 0.000 0.736 291 D CB -0.458 40.326 40.800 -0.027 0.000 1.084 291 D HN 0.363 nan 8.370 nan 0.000 0.429 292 Q N -0.231 119.542 119.800 -0.046 0.000 2.230 292 Q HA 0.305 4.645 4.340 -0.000 0.000 0.248 292 Q C 1.123 177.106 176.000 -0.028 0.000 0.915 292 Q CA -0.434 55.350 55.803 -0.032 0.000 0.900 292 Q CB 0.729 29.448 28.738 -0.033 0.000 1.229 292 Q HN 0.172 nan 8.270 nan 0.000 0.439 293 N N -0.107 118.582 118.700 -0.019 0.000 2.398 293 N HA 0.145 4.885 4.740 -0.000 0.000 0.188 293 N C -0.371 175.131 175.510 -0.014 0.000 1.122 293 N CA 0.215 53.256 53.050 -0.015 0.000 0.866 293 N CB 0.579 39.060 38.487 -0.010 0.000 0.970 293 N HN 0.512 nan 8.380 nan 0.000 0.462 294 A N -0.082 122.728 122.820 -0.016 0.000 2.594 294 A HA 0.446 4.766 4.320 -0.000 0.000 0.291 294 A C -0.716 176.857 177.584 -0.018 0.000 1.105 294 A CA -0.642 51.387 52.037 -0.014 0.000 0.694 294 A CB 1.318 20.311 19.000 -0.011 0.000 1.291 294 A HN 0.038 nan 8.150 nan 0.000 0.410 295 E N 1.056 121.247 120.200 -0.016 0.000 2.502 295 E HA 0.178 4.528 4.350 -0.000 0.000 0.261 295 E C -0.470 176.119 176.600 -0.018 0.000 0.974 295 E CA 0.666 57.056 56.400 -0.017 0.000 0.936 295 E CB 0.360 30.053 29.700 -0.013 0.000 0.926 295 E HN 0.316 nan 8.360 nan 0.000 0.459 296 K N 2.915 123.303 120.400 -0.019 0.000 2.207 296 K HA 0.379 4.698 4.320 -0.000 0.000 0.255 296 K C -0.781 175.809 176.600 -0.017 0.000 0.941 296 K CA -0.677 55.601 56.287 -0.015 0.000 0.825 296 K CB 1.902 34.397 32.500 -0.008 0.000 1.119 296 K HN 0.403 nan 8.250 nan 0.000 0.430 297 T N 1.682 116.223 114.554 -0.022 0.000 2.772 297 T HA 0.311 4.661 4.350 -0.000 0.000 0.288 297 T C -0.188 174.483 174.700 -0.049 0.000 0.994 297 T CA -0.571 61.508 62.100 -0.034 0.000 0.951 297 T CB 0.839 69.687 68.868 -0.034 0.000 0.933 297 T HN 0.138 nan 8.240 nan 0.000 0.447 298 V N 4.456 124.331 119.914 -0.064 0.000 2.439 298 V HA 0.530 4.650 4.120 -0.000 0.000 0.282 298 V C 0.205 176.188 176.094 -0.186 0.000 1.039 298 V CA -0.762 61.459 62.300 -0.131 0.000 0.913 298 V CB 1.449 33.189 31.823 -0.138 0.000 0.983 298 V HN 0.696 nan 8.190 nan 0.000 0.460 299 K N 4.961 125.237 120.400 -0.206 0.000 2.426 299 K HA 0.680 4.999 4.320 -0.000 0.000 0.254 299 K C -1.553 174.906 176.600 -0.235 0.000 0.936 299 K CA -0.616 55.560 56.287 -0.184 0.000 0.801 299 K CB 1.570 34.004 32.500 -0.112 0.000 1.139 299 K HN 0.656 nan 8.250 nan 0.000 0.424 300 I N 3.702 124.133 120.570 -0.232 0.000 2.406 300 I HA 0.269 4.439 4.170 -0.000 0.000 0.290 300 I C -0.123 175.985 176.117 -0.014 0.000 0.999 300 I CA -0.671 60.515 61.300 -0.189 0.000 1.124 300 I CB 2.083 39.925 38.000 -0.262 0.000 1.289 300 I HN 0.676 nan 8.210 nan 0.000 0.441 301 T N 2.665 117.225 114.554 0.010 0.000 2.908 301 T HA 0.827 5.177 4.350 -0.000 0.000 0.290 301 T C -0.768 174.033 174.700 0.169 0.000 1.034 301 T CA -0.671 61.460 62.100 0.051 0.000 1.010 301 T CB 2.074 70.934 68.868 -0.013 0.000 1.068 301 T HN 0.641 nan 8.240 nan 0.000 0.481 302 Y N -1.386 118.969 120.300 0.091 0.000 2.852 302 Y HA 0.722 5.272 4.550 -0.000 0.000 0.350 302 Y C -1.165 174.860 175.900 0.207 0.000 1.272 302 Y CA -1.004 57.167 58.100 0.118 0.000 1.086 302 Y CB 0.449 39.013 38.460 0.174 0.000 1.408 302 Y HN 1.058 nan 8.280 nan 0.000 0.447 303 S N 1.166 117.043 115.700 0.295 0.000 2.627 303 S HA 1.010 5.480 4.470 -0.000 0.000 0.283 303 S C -1.151 173.687 174.600 0.397 0.000 1.127 303 S CA -0.312 58.003 58.200 0.191 0.000 0.863 303 S CB 1.902 65.124 63.200 0.037 0.000 1.121 303 S HN 1.791 nan 8.310 nan 0.000 0.479 304 A N 0.731 123.765 122.820 0.358 0.000 2.515 304 A HA 0.846 5.166 4.320 -0.000 0.000 0.296 304 A C -0.515 177.159 177.584 0.150 0.000 1.094 304 A CA -0.851 51.371 52.037 0.307 0.000 0.718 304 A CB 1.490 20.758 19.000 0.447 0.000 1.307 304 A HN 0.818 nan 8.150 nan 0.000 0.408 305 T N 1.734 116.340 114.554 0.088 0.000 2.771 305 T HA 0.442 4.792 4.350 -0.000 0.000 0.281 305 T C -0.307 174.412 174.700 0.032 0.000 0.982 305 T CA -0.247 61.869 62.100 0.026 0.000 0.978 305 T CB 0.836 69.701 68.868 -0.005 0.000 0.930 305 T HN 0.536 nan 8.240 nan 0.000 0.447 306 L N 5.315 126.542 121.223 0.006 0.000 2.418 306 L HA 0.319 4.659 4.340 -0.000 0.000 0.274 306 L C 0.330 177.198 176.870 -0.003 0.000 1.135 306 L CA -0.027 54.821 54.840 0.014 0.000 0.870 306 L CB -0.309 41.753 42.059 0.006 0.000 1.154 306 L HN 0.772 nan 8.230 nan 0.000 0.462 307 N N 1.620 120.321 118.700 0.001 0.000 2.741 307 N HA 0.274 5.014 4.740 -0.000 0.000 0.310 307 N C 0.186 175.679 175.510 -0.028 0.000 1.295 307 N CA -0.256 52.783 53.050 -0.019 0.000 0.893 307 N CB 0.265 38.747 38.487 -0.007 0.000 1.247 307 N HN 0.512 nan 8.380 nan 0.000 0.596 308 D N -1.281 119.094 120.400 -0.041 0.000 2.378 308 D HA -0.097 4.543 4.640 -0.000 0.000 0.227 308 D C 0.360 176.644 176.300 -0.026 0.000 1.012 308 D CA 0.995 54.969 54.000 -0.044 0.000 0.905 308 D CB -0.152 40.612 40.800 -0.059 0.000 0.895 308 D HN 0.634 nan 8.370 nan 0.000 0.532 309 K N -0.116 120.274 120.400 -0.017 0.000 2.379 309 K HA 0.302 4.622 4.320 -0.000 0.000 0.194 309 K C 0.795 177.387 176.600 -0.014 0.000 1.031 309 K CA 0.109 56.389 56.287 -0.012 0.000 1.037 309 K CB 0.576 33.073 32.500 -0.005 0.000 0.824 309 K HN 0.129 nan 8.250 nan 0.000 0.516 310 A N 1.950 124.762 122.820 -0.013 0.000 2.511 310 A HA 0.173 4.493 4.320 -0.000 0.000 0.242 310 A C -0.004 177.559 177.584 -0.036 0.000 1.069 310 A CA 0.036 52.064 52.037 -0.015 0.000 0.763 310 A CB 0.086 19.083 19.000 -0.005 0.000 1.001 310 A HN 0.079 nan 8.150 nan 0.000 0.498 311 I N 3.007 123.550 120.570 -0.044 0.000 2.359 311 I HA 0.166 4.336 4.170 -0.000 0.000 0.294 311 I C 0.436 176.487 176.117 -0.110 0.000 0.987 311 I CA -0.585 60.668 61.300 -0.079 0.000 1.225 311 I CB 1.221 39.188 38.000 -0.055 0.000 1.366 311 I HN 0.342 nan 8.210 nan 0.000 0.466 312 V N 7.275 127.052 119.914 -0.228 0.000 2.644 312 V HA -0.096 4.024 4.120 -0.000 0.000 0.305 312 V C 1.184 177.204 176.094 -0.123 0.000 1.053 312 V CA 0.764 62.910 62.300 -0.257 0.000 1.186 312 V CB -0.485 30.882 31.823 -0.760 0.000 0.895 312 V HN 0.957 nan 8.190 nan 0.000 0.490 313 E N 1.306 121.522 120.200 0.026 0.000 3.799 313 E HA -0.190 4.160 4.350 -0.000 0.000 0.320 313 E C -0.189 176.439 176.600 0.045 0.000 0.760 313 E CA 0.573 57.022 56.400 0.082 0.000 1.153 313 E CB -0.810 28.922 29.700 0.054 0.000 1.589 313 E HN 0.509 nan 8.360 nan 0.000 0.448 314 V N 1.582 121.504 119.914 0.013 0.000 2.328 314 V HA 0.286 4.406 4.120 -0.000 0.000 0.278 314 V C -1.967 174.133 176.094 0.011 0.000 1.021 314 V CA -1.495 60.807 62.300 0.003 0.000 0.838 314 V CB 1.169 32.979 31.823 -0.021 0.000 0.999 314 V HN -0.045 nan 8.190 nan 0.000 0.447 315 P HA 0.235 nan 4.420 nan 0.000 0.272 315 P C -0.501 176.814 177.300 0.025 0.000 1.240 315 P CA -0.269 62.855 63.100 0.040 0.000 0.791 315 P CB 0.691 32.422 31.700 0.050 0.000 0.978 316 E N 0.243 120.474 120.200 0.052 0.000 2.199 316 E HA 0.531 4.881 4.350 -0.000 0.000 0.269 316 E C -0.697 175.944 176.600 0.068 0.000 0.899 316 E CA -0.397 56.032 56.400 0.047 0.000 0.772 316 E CB 2.195 31.934 29.700 0.064 0.000 1.155 316 E HN 0.233 nan 8.360 nan 0.000 0.408 317 S N 1.874 117.589 115.700 0.026 0.000 2.627 317 S HA 0.509 4.979 4.470 -0.000 0.000 0.283 317 S C -0.890 173.682 174.600 -0.046 0.000 1.127 317 S CA -0.797 57.408 58.200 0.008 0.000 0.863 317 S CB 1.014 64.205 63.200 -0.015 0.000 1.121 317 S HN 0.590 nan 8.310 nan 0.000 0.479 318 N N 1.054 119.693 118.700 -0.101 0.000 2.563 318 N HA 0.532 5.272 4.740 -0.000 0.000 0.288 318 N C -1.914 173.519 175.510 -0.130 0.000 1.246 318 N CA -0.590 52.369 53.050 -0.152 0.000 0.946 318 N CB 0.941 39.275 38.487 -0.255 0.000 1.213 318 N HN 0.757 nan 8.380 nan 0.000 0.578 319 D N -1.138 119.173 120.400 -0.148 0.000 2.970 319 D HA 0.357 4.997 4.640 -0.000 0.000 0.230 319 D C -1.390 174.824 176.300 -0.142 0.000 1.276 319 D CA -0.496 53.426 54.000 -0.129 0.000 0.910 319 D CB 1.411 42.133 40.800 -0.130 0.000 1.590 319 D HN 0.255 nan 8.370 nan 0.000 0.551 320 V N 1.357 121.218 119.914 -0.089 0.000 2.680 320 V HA 0.679 4.798 4.120 -0.000 0.000 0.309 320 V C 0.262 176.357 176.094 0.002 0.000 1.052 320 V CA -0.471 61.796 62.300 -0.055 0.000 0.908 320 V CB 1.916 33.745 31.823 0.009 0.000 1.001 320 V HN 0.861 nan 8.190 nan 0.000 0.431 321 T N 0.757 115.324 114.554 0.022 0.000 2.893 321 T HA 0.710 5.060 4.350 -0.000 0.000 0.291 321 T C -1.093 173.675 174.700 0.113 0.000 1.028 321 T CA -0.510 61.625 62.100 0.060 0.000 0.995 321 T CB 1.806 70.686 68.868 0.021 0.000 1.051 321 T HN 0.394 nan 8.240 nan 0.000 0.470 322 F N 2.974 122.876 119.950 -0.081 0.000 2.361 322 F HA 0.506 5.033 4.527 -0.000 0.000 0.364 322 F C -0.593 175.106 175.800 -0.168 0.000 1.117 322 F CA -1.437 56.394 58.000 -0.283 0.000 1.071 322 F CB 0.864 39.669 39.000 -0.326 0.000 1.188 322 F HN 0.581 nan 8.300 nan 0.000 0.464 323 N N 7.410 125.691 118.700 -0.697 0.000 2.424 323 N HA 0.307 5.046 4.740 -0.000 0.000 0.271 323 N C -1.433 173.566 175.510 -0.851 0.000 0.985 323 N CA -0.190 52.502 53.050 -0.596 0.000 0.921 323 N CB 2.017 40.283 38.487 -0.369 0.000 1.149 323 N HN 0.713 nan 8.380 nan 0.000 0.492 324 Y N -0.609 119.133 120.300 -0.929 0.000 2.705 324 Y HA 0.807 5.357 4.550 -0.000 0.000 0.332 324 Y C -0.313 175.188 175.900 -0.666 0.000 1.221 324 Y CA -0.978 56.536 58.100 -0.976 0.000 1.059 324 Y CB 1.186 38.780 38.460 -1.443 0.000 1.298 324 Y HN 0.615 nan 8.280 nan 0.000 0.459 325 G N 0.815 109.232 108.800 -0.637 0.000 2.336 325 G HA2 0.109 4.069 3.960 -0.000 0.000 0.300 325 G HA3 0.109 4.069 3.960 -0.000 0.000 0.300 325 G C -1.237 173.586 174.900 -0.128 0.000 1.375 325 G CA -0.734 44.084 45.100 -0.470 0.000 0.885 325 G HN 0.624 nan 8.290 nan 0.000 0.599 326 N N 0.197 118.880 118.700 -0.027 0.000 2.457 326 N HA 0.033 4.773 4.740 -0.000 0.000 0.180 326 N C 0.492 175.996 175.510 -0.010 0.000 1.050 326 N CA 0.552 53.633 53.050 0.051 0.000 0.906 326 N CB 0.016 38.540 38.487 0.062 0.000 0.968 326 N HN 0.445 nan 8.380 nan 0.000 0.445 327 N N 0.549 119.207 118.700 -0.071 0.000 2.459 327 N HA 0.351 5.091 4.740 -0.000 0.000 0.288 327 N C -2.686 172.746 175.510 -0.130 0.000 1.186 327 N CA -1.514 51.490 53.050 -0.077 0.000 0.917 327 N CB 0.770 39.212 38.487 -0.076 0.000 1.219 327 N HN -0.134 nan 8.380 nan 0.000 0.525 328 P HA 0.038 nan 4.420 nan 0.000 0.265 328 P C -0.824 176.260 177.300 -0.359 0.000 1.193 328 P CA 0.466 63.419 63.100 -0.245 0.000 0.765 328 P CB 0.415 31.980 31.700 -0.225 0.000 0.823 329 D N 0.542 120.661 120.400 -0.469 0.000 2.375 329 D HA 0.202 4.842 4.640 -0.000 0.000 0.247 329 D C 0.266 176.174 176.300 -0.654 0.000 1.061 329 D CA -0.385 53.331 54.000 -0.472 0.000 0.834 329 D CB 0.702 41.257 40.800 -0.408 0.000 1.247 329 D HN 0.418 nan 8.370 nan 0.000 0.489 330 H N 2.181 120.962 119.070 -0.482 0.000 2.542 330 H HA 0.267 4.823 4.556 -0.000 0.000 0.283 330 H C 0.762 175.785 175.328 -0.508 0.000 1.059 330 H CA -0.228 55.369 56.048 -0.751 0.000 1.162 330 H CB 0.701 29.394 29.762 -1.781 0.000 1.539 330 H HN 0.348 nan 8.280 nan 0.000 0.543 331 G N 1.507 110.160 108.800 -0.245 0.000 2.503 331 G HA2 0.266 4.226 3.960 -0.000 0.000 0.257 331 G HA3 0.266 4.226 3.960 -0.000 0.000 0.257 331 G C 0.200 175.042 174.900 -0.096 0.000 1.214 331 G CA -0.322 44.697 45.100 -0.136 0.000 0.839 331 G HN 0.437 nan 8.290 nan 0.000 0.559 332 N N -1.386 117.331 118.700 0.027 0.000 3.439 332 N HA 0.503 5.243 4.740 -0.000 0.000 0.313 332 N C -0.822 174.803 175.510 0.193 0.000 1.598 332 N CA -0.744 52.343 53.050 0.063 0.000 0.830 332 N CB 1.205 39.720 38.487 0.047 0.000 1.849 332 N HN 0.450 nan 8.380 nan 0.000 0.598 333 T N -0.337 114.257 114.554 0.067 0.000 2.928 333 T HA 0.598 4.948 4.350 -0.000 0.000 0.284 333 T C -2.650 171.842 174.700 -0.346 0.000 1.008 333 T CA -1.840 60.203 62.100 -0.095 0.000 1.057 333 T CB 0.664 69.448 68.868 -0.141 0.000 1.018 333 T HN 0.341 nan 8.240 nan 0.000 0.493 334 P HA 0.265 nan 4.420 nan 0.000 0.269 334 P C -1.196 175.891 177.300 -0.355 0.000 1.209 334 P CA -0.286 62.210 63.100 -1.007 0.000 0.776 334 P CB 0.370 31.587 31.700 -0.804 0.000 0.876 335 K N 3.929 124.227 120.400 -0.170 0.000 2.334 335 K HA 0.416 4.736 4.320 -0.000 0.000 0.265 335 K C -2.400 174.178 176.600 -0.036 0.000 1.039 335 K CA -1.926 54.322 56.287 -0.065 0.000 0.920 335 K CB -0.066 32.440 32.500 0.011 0.000 1.160 335 K HN 0.271 nan 8.250 nan 0.000 0.451 336 P HA 0.141 nan 4.420 nan 0.000 0.269 336 P C -0.766 176.537 177.300 0.005 0.000 1.209 336 P CA -0.344 62.736 63.100 -0.032 0.000 0.776 336 P CB 0.627 32.291 31.700 -0.060 0.000 0.876 337 N N 0.770 119.491 118.700 0.035 0.000 2.494 337 N HA 0.279 5.018 4.740 -0.000 0.000 0.270 337 N C -1.291 174.275 175.510 0.094 0.000 1.285 337 N CA -0.738 52.346 53.050 0.058 0.000 0.812 337 N CB 1.694 40.227 38.487 0.076 0.000 1.557 337 N HN 0.088 nan 8.380 nan 0.000 0.487 338 K N 1.283 121.734 120.400 0.085 0.000 2.098 338 K HA 0.478 4.798 4.320 -0.000 0.000 0.257 338 K C -2.164 174.508 176.600 0.120 0.000 0.999 338 K CA -1.463 54.895 56.287 0.119 0.000 0.924 338 K CB 0.602 33.145 32.500 0.071 0.000 1.028 338 K HN 0.413 nan 8.250 nan 0.000 0.466 339 P HA -0.030 nan 4.420 nan 0.000 0.275 339 P C -0.930 176.400 177.300 0.051 0.000 1.270 339 P CA -0.407 62.729 63.100 0.060 0.000 0.791 339 P CB 0.338 32.056 31.700 0.030 0.000 1.089 340 N N -0.808 117.911 118.700 0.032 0.000 2.366 340 N HA 0.041 4.781 4.740 -0.000 0.000 0.277 340 N C 0.713 176.239 175.510 0.026 0.000 1.275 340 N CA -0.134 52.932 53.050 0.028 0.000 0.964 340 N CB -0.495 38.004 38.487 0.020 0.000 1.167 340 N HN 0.336 nan 8.380 nan 0.000 0.568 341 E N -1.171 119.043 120.200 0.022 0.000 2.267 341 E HA -0.128 4.222 4.350 -0.000 0.000 0.197 341 E C 0.375 176.986 176.600 0.018 0.000 0.998 341 E CA 0.806 57.219 56.400 0.022 0.000 0.830 341 E CB -0.212 29.499 29.700 0.018 0.000 0.751 341 E HN 0.463 nan 8.360 nan 0.000 0.491 342 N N -0.294 118.414 118.700 0.013 0.000 2.467 342 N HA -0.011 4.729 4.740 -0.000 0.000 0.184 342 N C 1.025 176.538 175.510 0.005 0.000 1.106 342 N CA 0.969 54.024 53.050 0.009 0.000 0.892 342 N CB 0.985 39.475 38.487 0.005 0.000 0.969 342 N HN 0.280 nan 8.380 nan 0.000 0.454 343 G N 0.763 109.568 108.800 0.008 0.000 2.132 343 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.234 343 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.234 343 G C -0.813 174.070 174.900 -0.029 0.000 0.989 343 G CA -0.173 44.926 45.100 -0.002 0.000 0.676 343 G HN 0.230 nan 8.290 nan 0.000 0.522 344 D N 0.097 120.487 120.400 -0.016 0.000 2.168 344 D HA 0.612 5.252 4.640 -0.000 0.000 0.246 344 D C -0.160 176.134 176.300 -0.010 0.000 1.050 344 D CA -0.292 53.697 54.000 -0.019 0.000 0.857 344 D CB 1.959 42.755 40.800 -0.006 0.000 1.169 344 D HN 0.113 nan 8.370 nan 0.000 0.453 345 L N 2.061 123.281 121.223 -0.005 0.000 2.406 345 L HA 0.399 4.739 4.340 -0.000 0.000 0.272 345 L C -0.927 176.020 176.870 0.129 0.000 0.980 345 L CA -0.263 54.611 54.840 0.056 0.000 0.831 345 L CB 1.605 43.669 42.059 0.008 0.000 1.253 345 L HN 0.236 nan 8.230 nan 0.000 0.406 346 T N 5.692 120.296 114.554 0.085 0.000 2.779 346 T HA 0.469 4.818 4.350 -0.000 0.000 0.280 346 T C -0.407 174.218 174.700 -0.125 0.000 0.987 346 T CA -0.321 61.773 62.100 -0.010 0.000 0.966 346 T CB 1.667 70.513 68.868 -0.037 0.000 0.933 346 T HN 0.469 nan 8.240 nan 0.000 0.442 347 L N 3.830 124.806 121.223 -0.413 0.000 2.307 347 L HA 0.671 5.011 4.340 -0.000 0.000 0.282 347 L C -0.331 176.277 176.870 -0.436 0.000 1.051 347 L CA 0.285 54.706 54.840 -0.698 0.000 0.804 347 L CB 1.315 42.451 42.059 -1.538 0.000 1.197 347 L HN 0.584 nan 8.230 nan 0.000 0.431 348 T N 4.817 119.165 114.554 -0.342 0.000 2.841 348 T HA 0.400 4.750 4.350 -0.000 0.000 0.285 348 T C -0.925 173.631 174.700 -0.240 0.000 0.991 348 T CA -0.659 61.302 62.100 -0.231 0.000 0.966 348 T CB 1.272 70.054 68.868 -0.144 0.000 0.962 348 T HN 0.578 nan 8.240 nan 0.000 0.438 349 K N 2.417 122.699 120.400 -0.197 0.000 2.270 349 K HA 0.691 5.011 4.320 -0.000 0.000 0.255 349 K C -0.347 176.155 176.600 -0.162 0.000 0.936 349 K CA -0.561 55.592 56.287 -0.223 0.000 0.809 349 K CB 1.179 33.553 32.500 -0.208 0.000 1.131 349 K HN 0.781 nan 8.250 nan 0.000 0.427 350 T N -0.488 113.913 114.554 -0.255 0.000 2.930 350 T HA 0.640 4.990 4.350 -0.000 0.000 0.290 350 T C -1.146 173.373 174.700 -0.300 0.000 1.052 350 T CA -0.826 61.194 62.100 -0.133 0.000 1.017 350 T CB 0.774 69.574 68.868 -0.112 0.000 1.137 350 T HN 0.540 nan 8.240 nan 0.000 0.511 351 W N 0.671 121.853 121.300 -0.196 0.000 2.883 351 W HA 0.663 5.323 4.660 -0.000 0.000 0.335 351 W C -0.734 175.639 176.519 -0.244 0.000 1.083 351 W CA -0.810 56.408 57.345 -0.211 0.000 1.233 351 W CB 1.940 31.288 29.460 -0.187 0.000 1.412 351 W HN 0.774 nan 8.180 nan 0.000 0.490 352 V N -0.604 119.250 119.914 -0.100 0.000 3.078 352 V HA 0.720 4.840 4.120 -0.000 0.000 0.311 352 V C -0.441 175.594 176.094 -0.097 0.000 1.138 352 V CA -1.061 61.088 62.300 -0.252 0.000 1.007 352 V CB 1.692 33.086 31.823 -0.716 0.000 1.045 352 V HN 0.589 nan 8.190 nan 0.000 0.432 353 D N 2.118 122.476 120.400 -0.070 0.000 2.447 353 D HA 0.529 5.168 4.640 -0.000 0.000 0.265 353 D C 1.293 177.645 176.300 0.087 0.000 1.250 353 D CA 0.059 54.080 54.000 0.034 0.000 1.046 353 D CB 1.111 41.927 40.800 0.026 0.000 1.095 353 D HN 0.908 nan 8.370 nan 0.000 0.555 354 A N -0.682 122.227 122.820 0.149 0.000 2.024 354 A HA -0.135 4.185 4.320 -0.000 0.000 0.220 354 A C 1.885 179.647 177.584 0.296 0.000 1.164 354 A CA 2.036 54.230 52.037 0.262 0.000 0.643 354 A CB -1.158 17.941 19.000 0.164 0.000 0.806 354 A HN 0.667 nan 8.150 nan 0.000 0.451 355 T N -1.777 112.876 114.554 0.165 0.000 3.100 355 T HA 0.380 4.730 4.350 -0.000 0.000 0.253 355 T C 1.405 176.172 174.700 0.112 0.000 1.118 355 T CA 0.937 63.123 62.100 0.143 0.000 1.058 355 T CB 0.185 69.095 68.868 0.071 0.000 0.953 355 T HN 1.485 nan 8.240 nan 0.000 0.515 356 G N 1.326 110.099 108.800 -0.044 0.000 2.157 356 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.239 356 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.239 356 G C 0.191 174.903 174.900 -0.313 0.000 0.982 356 G CA -0.298 44.543 45.100 -0.431 0.000 0.650 356 G HN 0.917 nan 8.290 nan 0.000 0.527 357 A N 0.637 123.354 122.820 -0.171 0.000 2.354 357 A HA 0.728 5.048 4.320 -0.000 0.000 0.269 357 A C -1.748 175.755 177.584 -0.134 0.000 1.109 357 A CA -1.121 50.844 52.037 -0.119 0.000 0.800 357 A CB 0.421 19.386 19.000 -0.058 0.000 1.045 357 A HN 0.129 nan 8.150 nan 0.000 0.489 358 P HA 0.233 nan 4.420 nan 0.000 0.264 358 P C -0.539 176.730 177.300 -0.051 0.000 1.193 358 P CA 0.579 63.627 63.100 -0.086 0.000 0.763 358 P CB 0.198 31.858 31.700 -0.068 0.000 0.810 359 I N 0.714 121.271 120.570 -0.022 0.000 3.042 359 I HA 0.702 4.872 4.170 -0.000 0.000 0.310 359 I C -2.588 173.496 176.117 -0.054 0.000 1.117 359 I CA -3.329 57.958 61.300 -0.021 0.000 1.003 359 I CB 2.242 40.251 38.000 0.015 0.000 1.228 359 I HN 0.075 nan 8.210 nan 0.000 0.443 360 P HA 0.095 nan 4.420 nan 0.000 0.269 360 P C -0.201 176.800 177.300 -0.499 0.000 1.215 360 P CA -0.119 62.845 63.100 -0.226 0.000 0.780 360 P CB 0.528 32.113 31.700 -0.192 0.000 0.898 361 A N 2.212 124.564 122.820 -0.779 0.000 2.591 361 A HA 0.194 4.514 4.320 -0.000 0.000 0.244 361 A C 1.712 178.458 177.584 -1.397 0.000 1.031 361 A CA 0.673 51.692 52.037 -1.696 0.000 0.767 361 A CB -0.846 17.588 19.000 -0.943 0.000 0.942 361 A HN 0.714 nan 8.150 nan 0.000 0.514 362 G N 1.444 109.005 108.800 -2.065 0.000 2.494 362 G HA2 0.468 4.428 3.960 -0.000 0.000 0.216 362 G HA3 0.468 4.428 3.960 -0.000 0.000 0.216 362 G C 0.534 175.099 174.900 -0.557 0.000 1.140 362 G CA 1.194 45.746 45.100 -0.914 0.000 0.801 362 G HN 1.908 nan 8.290 nan 0.000 0.536 363 A N -0.942 121.485 122.820 -0.656 0.000 2.544 363 A HA 0.568 4.888 4.320 -0.000 0.000 0.291 363 A C -0.911 176.626 177.584 -0.079 0.000 1.055 363 A CA -0.720 51.194 52.037 -0.205 0.000 0.651 363 A CB 0.444 19.435 19.000 -0.014 0.000 1.296 363 A HN 0.085 nan 8.150 nan 0.000 0.431 364 E N -0.099 120.096 120.200 -0.009 0.000 2.442 364 E HA 0.372 4.722 4.350 -0.000 0.000 0.262 364 E C 0.081 176.747 176.600 0.111 0.000 1.004 364 E CA 0.627 57.059 56.400 0.054 0.000 0.928 364 E CB 0.800 30.518 29.700 0.030 0.000 0.937 364 E HN 0.925 nan 8.360 nan 0.000 0.446 365 A N 3.017 125.926 122.820 0.147 0.000 2.335 365 A HA 0.428 4.748 4.320 -0.000 0.000 0.304 365 A C -0.611 176.998 177.584 0.040 0.000 1.118 365 A CA -0.632 51.443 52.037 0.064 0.000 0.757 365 A CB 1.574 20.662 19.000 0.147 0.000 1.188 365 A HN 0.466 nan 8.150 nan 0.000 0.460 366 T N 2.358 116.833 114.554 -0.131 0.000 2.823 366 T HA 0.699 5.049 4.350 -0.000 0.000 0.279 366 T C -1.035 173.548 174.700 -0.195 0.000 0.998 366 T CA 0.137 62.224 62.100 -0.021 0.000 0.994 366 T CB 0.319 69.188 68.868 0.001 0.000 0.960 366 T HN 0.355 nan 8.240 nan 0.000 0.448 367 F N 1.088 121.093 119.950 0.092 0.000 2.551 367 F HA 0.391 4.917 4.527 -0.000 0.000 0.316 367 F C 0.152 176.054 175.800 0.170 0.000 1.089 367 F CA -1.242 56.849 58.000 0.153 0.000 0.915 367 F CB 1.600 40.739 39.000 0.232 0.000 1.186 367 F HN 0.383 nan 8.300 nan 0.000 0.456 368 D N 2.930 123.520 120.400 0.317 0.000 2.274 368 D HA 0.226 4.866 4.640 -0.000 0.000 0.239 368 D C -0.624 175.780 176.300 0.175 0.000 1.104 368 D CA -0.355 53.767 54.000 0.205 0.000 0.840 368 D CB 2.253 43.124 40.800 0.118 0.000 1.100 368 D HN 0.293 nan 8.370 nan 0.000 0.477 369 L N 3.742 125.013 121.223 0.079 0.000 2.369 369 L HA 0.159 4.499 4.340 -0.000 0.000 0.279 369 L C -0.916 175.922 176.870 -0.053 0.000 1.108 369 L CA 0.004 54.742 54.840 -0.169 0.000 0.852 369 L CB 0.776 42.639 42.059 -0.327 0.000 1.169 369 L HN 0.069 nan 8.230 nan 0.000 0.452 370 V N 5.191 125.086 119.914 -0.031 0.000 2.540 370 V HA 0.327 4.447 4.120 -0.000 0.000 0.302 370 V C 0.100 176.228 176.094 0.058 0.000 1.035 370 V CA -1.020 61.295 62.300 0.026 0.000 0.873 370 V CB 1.665 33.490 31.823 0.003 0.000 0.992 370 V HN 0.787 nan 8.190 nan 0.000 0.428 371 N N 3.482 122.210 118.700 0.046 0.000 2.412 371 N HA 0.045 4.785 4.740 -0.000 0.000 0.279 371 N C 1.026 176.440 175.510 -0.160 0.000 1.287 371 N CA 0.625 53.585 53.050 -0.150 0.000 0.948 371 N CB 1.607 40.022 38.487 -0.120 0.000 1.255 371 N HN 0.847 nan 8.380 nan 0.000 0.485 372 A N 4.387 127.080 122.820 -0.212 0.000 2.067 372 A HA -0.132 4.188 4.320 -0.000 0.000 0.219 372 A C 1.930 179.442 177.584 -0.120 0.000 1.158 372 A CA 0.882 52.836 52.037 -0.139 0.000 0.661 372 A CB -0.064 18.858 19.000 -0.130 0.000 0.801 372 A HN 0.772 nan 8.150 nan 0.000 0.452 373 Q N -0.608 119.103 119.800 -0.149 0.000 2.049 373 Q HA 0.001 4.341 4.340 -0.000 0.000 0.198 373 Q C 2.003 177.971 176.000 -0.054 0.000 0.971 373 Q CA 1.694 57.441 55.803 -0.094 0.000 0.833 373 Q CB -0.402 28.272 28.738 -0.107 0.000 0.896 373 Q HN 0.630 nan 8.270 nan 0.000 0.434 374 A N -0.520 122.264 122.820 -0.061 0.000 2.324 374 A HA 0.461 4.781 4.320 -0.000 0.000 0.220 374 A C 1.316 178.889 177.584 -0.019 0.000 1.209 374 A CA 0.691 52.712 52.037 -0.026 0.000 0.918 374 A CB 0.413 19.400 19.000 -0.022 0.000 0.959 374 A HN 0.400 nan 8.150 nan 0.000 0.507 375 G N 0.776 109.556 108.800 -0.033 0.000 2.160 375 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.244 375 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.244 375 G C 0.003 174.899 174.900 -0.006 0.000 1.022 375 G CA 0.501 45.589 45.100 -0.020 0.000 0.741 375 G HN 1.042 nan 8.290 nan 0.000 0.508 376 K N -0.267 120.131 120.400 -0.004 0.000 2.159 376 K HA 0.731 5.051 4.320 -0.000 0.000 0.266 376 K C 0.056 176.670 176.600 0.025 0.000 0.975 376 K CA -1.068 55.226 56.287 0.012 0.000 0.865 376 K CB 2.574 35.083 32.500 0.015 0.000 1.087 376 K HN 0.043 nan 8.250 nan 0.000 0.446 377 V N 3.912 123.843 119.914 0.028 0.000 2.572 377 V HA -0.032 4.088 4.120 -0.000 0.000 0.291 377 V C 0.962 177.081 176.094 0.041 0.000 1.039 377 V CA -0.238 62.083 62.300 0.036 0.000 1.055 377 V CB 1.240 33.084 31.823 0.036 0.000 0.969 377 V HN 0.795 nan 8.190 nan 0.000 0.482 378 V N 3.667 123.608 119.914 0.044 0.000 3.085 378 V HA 0.191 4.311 4.120 -0.000 0.000 0.245 378 V C 0.347 176.451 176.094 0.017 0.000 1.114 378 V CA 0.965 63.290 62.300 0.041 0.000 1.108 378 V CB 0.529 32.392 31.823 0.067 0.000 0.798 378 V HN 1.004 nan 8.190 nan 0.000 0.471 379 Q N -1.574 118.238 119.800 0.019 0.000 2.776 379 Q HA 0.317 4.657 4.340 -0.000 0.000 0.289 379 Q C -1.627 174.415 176.000 0.069 0.000 0.912 379 Q CA -0.387 55.436 55.803 0.033 0.000 0.789 379 Q CB 1.965 30.712 28.738 0.015 0.000 1.498 379 Q HN 0.190 nan 8.270 nan 0.000 0.408 380 T N 1.391 115.996 114.554 0.086 0.000 2.841 380 T HA 0.679 5.029 4.350 -0.000 0.000 0.283 380 T C -0.910 173.875 174.700 0.142 0.000 1.000 380 T CA -0.382 61.793 62.100 0.125 0.000 0.977 380 T CB 1.262 70.187 68.868 0.095 0.000 0.979 380 T HN 0.605 nan 8.240 nan 0.000 0.446 381 V N 0.403 120.441 119.914 0.207 0.000 2.914 381 V HA 0.993 5.113 4.120 -0.000 0.000 0.314 381 V C -0.277 175.939 176.094 0.203 0.000 1.084 381 V CA -1.020 61.387 62.300 0.179 0.000 0.963 381 V CB 1.816 33.743 31.823 0.172 0.000 1.025 381 V HN 0.984 nan 8.190 nan 0.000 0.432 382 T N 1.307 115.946 114.554 0.141 0.000 2.848 382 T HA 0.725 5.075 4.350 -0.000 0.000 0.285 382 T C -0.709 174.061 174.700 0.115 0.000 0.995 382 T CA -0.617 61.569 62.100 0.144 0.000 0.970 382 T CB 1.313 70.236 68.868 0.092 0.000 0.976 382 T HN 0.770 nan 8.240 nan 0.000 0.441 383 L N 4.282 125.596 121.223 0.152 0.000 2.257 383 L HA 0.442 4.782 4.340 -0.000 0.000 0.290 383 L C 1.270 178.197 176.870 0.096 0.000 1.044 383 L CA -0.925 53.982 54.840 0.111 0.000 0.810 383 L CB 1.174 43.323 42.059 0.149 0.000 1.193 383 L HN 0.946 nan 8.230 nan 0.000 0.425 384 T N -1.946 112.638 114.554 0.050 0.000 2.828 384 T HA -0.023 4.326 4.350 -0.000 0.000 0.290 384 T C 1.204 175.906 174.700 0.005 0.000 1.019 384 T CA -0.286 61.827 62.100 0.021 0.000 1.031 384 T CB 1.362 70.232 68.868 0.003 0.000 1.001 384 T HN 0.618 nan 8.240 nan 0.000 0.531 385 T N 0.098 114.626 114.554 -0.043 0.000 3.077 385 T HA -0.113 4.237 4.350 -0.000 0.000 0.269 385 T C 0.893 175.537 174.700 -0.093 0.000 1.146 385 T CA 1.538 63.572 62.100 -0.110 0.000 1.091 385 T CB -0.937 67.836 68.868 -0.159 0.000 0.892 385 T HN 0.857 nan 8.240 nan 0.000 0.533 386 D N -0.961 119.408 120.400 -0.052 0.000 2.440 386 D HA 0.326 4.966 4.640 -0.000 0.000 0.216 386 D C 0.206 176.489 176.300 -0.028 0.000 1.150 386 D CA -0.129 53.843 54.000 -0.047 0.000 0.832 386 D CB -0.133 40.642 40.800 -0.042 0.000 0.992 386 D HN 0.409 nan 8.370 nan 0.000 0.502 387 K N 1.195 121.588 120.400 -0.013 0.000 2.729 387 K HA 0.312 4.632 4.320 -0.000 0.000 0.269 387 K C -0.388 176.215 176.600 0.006 0.000 1.065 387 K CA -0.716 55.566 56.287 -0.008 0.000 1.000 387 K CB -0.324 32.169 32.500 -0.011 0.000 1.283 387 K HN 0.172 nan 8.250 nan 0.000 0.491 388 N N 0.126 118.828 118.700 0.005 0.000 2.276 388 N HA 0.033 4.773 4.740 -0.000 0.000 0.212 388 N C 0.001 175.478 175.510 -0.055 0.000 1.127 388 N CA 0.696 53.755 53.050 0.016 0.000 0.834 388 N CB 0.655 39.172 38.487 0.050 0.000 1.014 388 N HN 0.703 nan 8.380 nan 0.000 0.491 389 T N -3.324 111.188 114.554 -0.070 0.000 2.909 389 T HA 0.644 4.994 4.350 -0.000 0.000 0.299 389 T C -0.961 173.672 174.700 -0.112 0.000 1.073 389 T CA -0.849 61.181 62.100 -0.117 0.000 0.999 389 T CB 2.124 70.936 68.868 -0.092 0.000 1.098 389 T HN -0.078 nan 8.240 nan 0.000 0.477 390 V N 1.288 121.106 119.914 -0.160 0.000 2.851 390 V HA 0.699 4.819 4.120 -0.000 0.000 0.307 390 V C -1.173 174.860 176.094 -0.102 0.000 1.129 390 V CA -0.329 61.903 62.300 -0.113 0.000 0.932 390 V CB 2.571 34.330 31.823 -0.107 0.000 1.024 390 V HN 1.246 nan 8.190 nan 0.000 0.426 391 T N 5.504 120.035 114.554 -0.038 0.000 2.779 391 T HA 0.588 4.938 4.350 -0.000 0.000 0.280 391 T C -0.550 174.166 174.700 0.027 0.000 0.987 391 T CA -0.329 61.769 62.100 -0.003 0.000 0.966 391 T CB 1.480 70.341 68.868 -0.010 0.000 0.933 391 T HN 0.552 nan 8.240 nan 0.000 0.442 392 V N 5.074 125.027 119.914 0.065 0.000 2.439 392 V HA 0.374 4.494 4.120 -0.000 0.000 0.282 392 V C 0.308 176.383 176.094 -0.033 0.000 1.039 392 V CA -0.931 61.381 62.300 0.020 0.000 0.913 392 V CB 1.036 32.865 31.823 0.010 0.000 0.983 392 V HN 0.778 nan 8.190 nan 0.000 0.460 393 N N 2.525 121.203 118.700 -0.036 0.000 2.485 393 N HA 0.440 5.180 4.740 -0.000 0.000 0.280 393 N C 1.048 176.525 175.510 -0.054 0.000 1.205 393 N CA 0.318 53.345 53.050 -0.038 0.000 0.959 393 N CB 1.551 40.026 38.487 -0.020 0.000 1.206 393 N HN 1.012 nan 8.380 nan 0.000 0.545 394 G N 0.099 108.875 108.800 -0.040 0.000 2.249 394 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.273 394 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.273 394 G C -0.061 174.811 174.900 -0.048 0.000 1.036 394 G CA 0.375 45.456 45.100 -0.031 0.000 0.824 394 G HN 0.366 nan 8.290 nan 0.000 0.504 395 L N -0.487 120.683 121.223 -0.089 0.000 2.454 395 L HA 0.458 4.798 4.340 -0.000 0.000 0.256 395 L C 0.614 177.500 176.870 0.026 0.000 1.136 395 L CA -0.929 53.837 54.840 -0.123 0.000 0.804 395 L CB 0.644 42.456 42.059 -0.413 0.000 1.181 395 L HN 0.142 nan 8.230 nan 0.000 0.469 396 D N 0.917 121.419 120.400 0.170 0.000 2.316 396 D HA 0.020 4.660 4.640 -0.000 0.000 0.245 396 D C 0.733 177.138 176.300 0.175 0.000 1.171 396 D CA -0.302 53.796 54.000 0.164 0.000 0.856 396 D CB 1.326 42.226 40.800 0.167 0.000 1.090 396 D HN 0.523 nan 8.370 nan 0.000 0.476 397 K N 3.057 123.517 120.400 0.100 0.000 2.360 397 K HA -0.081 4.239 4.320 -0.000 0.000 0.201 397 K C 0.292 176.938 176.600 0.076 0.000 1.046 397 K CA 0.763 57.101 56.287 0.085 0.000 0.945 397 K CB 0.173 32.705 32.500 0.053 0.000 0.750 397 K HN 0.200 nan 8.250 nan 0.000 0.464 398 N N 0.917 119.655 118.700 0.063 0.000 2.230 398 N HA 0.040 4.780 4.740 -0.000 0.000 0.202 398 N C -0.605 174.904 175.510 -0.001 0.000 1.119 398 N CA 0.207 53.275 53.050 0.031 0.000 0.851 398 N CB 1.096 39.597 38.487 0.024 0.000 0.990 398 N HN 0.108 nan 8.380 nan 0.000 0.497 399 T N 0.863 115.418 114.554 0.001 0.000 2.823 399 T HA 0.284 4.634 4.350 -0.000 0.000 0.279 399 T C 0.073 174.621 174.700 -0.253 0.000 0.998 399 T CA -0.517 61.477 62.100 -0.178 0.000 0.994 399 T CB 2.164 70.844 68.868 -0.312 0.000 0.960 399 T HN -0.018 nan 8.240 nan 0.000 0.448 400 E N 1.666 121.682 120.200 -0.306 0.000 2.283 400 E HA 0.427 4.776 4.350 -0.000 0.000 0.278 400 E C -1.067 175.275 176.600 -0.430 0.000 1.027 400 E CA -0.407 55.861 56.400 -0.220 0.000 0.843 400 E CB 0.991 30.619 29.700 -0.121 0.000 1.062 400 E HN 0.546 nan 8.360 nan 0.000 0.401 401 Y N 0.765 121.011 120.300 -0.090 0.000 2.633 401 Y HA 0.416 4.966 4.550 -0.000 0.000 0.339 401 Y C -0.219 175.585 175.900 -0.161 0.000 1.045 401 Y CA -1.025 56.988 58.100 -0.146 0.000 1.098 401 Y CB 1.817 40.149 38.460 -0.212 0.000 1.296 401 Y HN 0.318 nan 8.280 nan 0.000 0.494 402 K N 0.356 120.736 120.400 -0.034 0.000 2.523 402 K HA 0.569 4.889 4.320 -0.000 0.000 0.257 402 K C -2.039 174.491 176.600 -0.117 0.000 0.932 402 K CA -0.722 55.527 56.287 -0.063 0.000 0.812 402 K CB 1.757 34.215 32.500 -0.069 0.000 1.326 402 K HN 0.388 nan 8.250 nan 0.000 0.433 403 F N 1.732 121.731 119.950 0.083 0.000 2.390 403 F HA 0.218 4.745 4.527 -0.000 0.000 0.361 403 F C -0.076 175.910 175.800 0.310 0.000 1.124 403 F CA -0.640 57.457 58.000 0.161 0.000 1.149 403 F CB 1.517 40.531 39.000 0.024 0.000 1.160 403 F HN 0.160 nan 8.300 nan 0.000 0.501 404 V N 3.763 123.919 119.914 0.404 0.000 2.364 404 V HA 0.120 4.240 4.120 -0.000 0.000 0.272 404 V C 0.247 176.549 176.094 0.346 0.000 1.036 404 V CA -0.951 61.541 62.300 0.319 0.000 0.880 404 V CB 1.057 32.958 31.823 0.129 0.000 0.991 404 V HN 0.670 nan 8.190 nan 0.000 0.460 405 E N 5.597 125.992 120.200 0.324 0.000 2.324 405 E HA 0.155 4.505 4.350 -0.000 0.000 0.271 405 E C -0.005 176.494 176.600 -0.168 0.000 1.028 405 E CA -0.543 55.703 56.400 -0.256 0.000 0.890 405 E CB 0.543 30.039 29.700 -0.341 0.000 1.004 405 E HN 0.537 nan 8.360 nan 0.000 0.431 406 R N 2.806 123.159 120.500 -0.244 0.000 2.442 406 R HA 0.046 4.386 4.340 -0.000 0.000 0.291 406 R C 0.185 176.405 176.300 -0.134 0.000 1.069 406 R CA -0.265 55.761 56.100 -0.123 0.000 1.022 406 R CB 0.940 31.188 30.300 -0.087 0.000 0.976 406 R HN 0.456 nan 8.270 nan 0.000 0.443 407 S N 3.385 119.047 115.700 -0.065 0.000 2.593 407 S HA -0.005 4.465 4.470 -0.000 0.000 0.300 407 S C 0.280 174.863 174.600 -0.028 0.000 1.267 407 S CA -0.237 57.936 58.200 -0.045 0.000 1.065 407 S CB 0.085 63.273 63.200 -0.021 0.000 0.807 407 S HN 0.387 nan 8.310 nan 0.000 0.499 408 I N 5.157 125.729 120.570 0.003 0.000 2.339 408 I HA 0.280 4.450 4.170 -0.000 0.000 0.290 408 I C 0.474 176.686 176.117 0.158 0.000 0.994 408 I CA -0.664 60.692 61.300 0.092 0.000 1.191 408 I CB 1.294 39.374 38.000 0.134 0.000 1.343 408 I HN 0.628 nan 8.210 nan 0.000 0.458 409 K N 5.261 125.734 120.400 0.123 0.000 2.440 409 K HA 0.025 4.344 4.320 -0.000 0.000 0.275 409 K C 1.130 177.768 176.600 0.064 0.000 1.082 409 K CA 1.271 57.601 56.287 0.072 0.000 1.135 409 K CB 0.009 32.539 32.500 0.050 0.000 0.864 409 K HN 0.977 nan 8.250 nan 0.000 0.479 410 G N 3.098 111.875 108.800 -0.039 0.000 2.179 410 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.260 410 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.260 410 G C -0.645 174.061 174.900 -0.323 0.000 0.977 410 G CA 0.283 45.272 45.100 -0.186 0.000 0.641 410 G HN 0.608 nan 8.290 nan 0.000 0.533 411 Y N 0.824 121.138 120.300 0.024 0.000 2.429 411 Y HA 0.695 5.245 4.550 -0.000 0.000 0.342 411 Y C 0.536 176.419 175.900 -0.027 0.000 1.004 411 Y CA -0.585 57.537 58.100 0.036 0.000 1.075 411 Y CB 2.332 40.834 38.460 0.070 0.000 1.214 411 Y HN 0.097 nan 8.280 nan 0.000 0.455 412 S N 1.374 117.164 115.700 0.150 0.000 2.503 412 S HA 0.788 5.258 4.470 -0.000 0.000 0.301 412 S C -0.778 173.843 174.600 0.037 0.000 1.087 412 S CA -0.870 57.352 58.200 0.036 0.000 1.042 412 S CB 1.428 64.611 63.200 -0.028 0.000 1.043 412 S HN 0.712 nan 8.310 nan 0.000 0.489 413 A N 2.061 124.840 122.820 -0.068 0.000 2.260 413 A HA 0.551 4.871 4.320 -0.000 0.000 0.308 413 A C -0.667 176.766 177.584 -0.252 0.000 1.254 413 A CA -0.534 51.366 52.037 -0.229 0.000 0.874 413 A CB 0.234 19.014 19.000 -0.366 0.000 1.153 413 A HN 0.679 nan 8.150 nan 0.000 0.527 414 D N 2.452 122.743 120.400 -0.182 0.000 2.460 414 D HA 0.381 5.021 4.640 -0.000 0.000 0.232 414 D C -1.282 174.933 176.300 -0.142 0.000 1.079 414 D CA -0.181 53.795 54.000 -0.039 0.000 0.864 414 D CB 0.074 41.022 40.800 0.247 0.000 1.048 414 D HN 0.371 nan 8.370 nan 0.000 0.523 415 Y N 2.597 122.928 120.300 0.052 0.000 2.436 415 Y HA 0.194 4.744 4.550 -0.000 0.000 0.343 415 Y C 1.214 177.134 175.900 0.033 0.000 1.008 415 Y CA -0.456 57.668 58.100 0.041 0.000 1.241 415 Y CB 0.699 39.182 38.460 0.038 0.000 1.153 415 Y HN 0.176 nan 8.280 nan 0.000 0.521 416 Q N 1.998 121.879 119.800 0.135 0.000 2.368 416 Q HA 0.091 4.431 4.340 -0.000 0.000 0.237 416 Q C -0.063 175.990 176.000 0.090 0.000 0.987 416 Q CA -0.710 55.149 55.803 0.092 0.000 0.896 416 Q CB 1.076 29.845 28.738 0.050 0.000 1.241 416 Q HN 0.658 nan 8.270 nan 0.000 0.485 417 E N 1.242 121.481 120.200 0.066 0.000 2.481 417 E HA -0.081 4.269 4.350 -0.000 0.000 0.263 417 E C -0.417 176.211 176.600 0.047 0.000 0.992 417 E CA -0.266 56.164 56.400 0.050 0.000 0.938 417 E CB 0.503 30.227 29.700 0.041 0.000 0.933 417 E HN 0.302 nan 8.360 nan 0.000 0.453 418 I N 4.556 125.151 120.570 0.042 0.000 2.496 418 I HA -0.052 4.118 4.170 -0.000 0.000 0.285 418 I C 1.538 177.674 176.117 0.032 0.000 1.080 418 I CA 0.509 61.833 61.300 0.040 0.000 1.404 418 I CB 0.640 38.662 38.000 0.037 0.000 1.403 418 I HN 0.687 nan 8.210 nan 0.000 0.539 419 T N 0.416 114.987 114.554 0.029 0.000 2.978 419 T HA 0.109 4.459 4.350 -0.000 0.000 0.248 419 T C 0.738 175.451 174.700 0.022 0.000 1.018 419 T CA -0.014 62.100 62.100 0.023 0.000 1.026 419 T CB 0.489 69.369 68.868 0.019 0.000 1.032 419 T HN 0.584 nan 8.240 nan 0.000 0.485 420 T N 0.867 115.436 114.554 0.025 0.000 2.932 420 T HA 0.640 4.990 4.350 -0.000 0.000 0.318 420 T C -1.162 173.556 174.700 0.030 0.000 1.265 420 T CA -0.242 61.873 62.100 0.024 0.000 1.036 420 T CB 1.398 70.277 68.868 0.018 0.000 1.209 420 T HN 0.543 nan 8.240 nan 0.000 0.484 421 A N 1.501 124.339 122.820 0.030 0.000 2.498 421 A HA 0.537 4.857 4.320 -0.000 0.000 0.239 421 A C 1.600 179.207 177.584 0.038 0.000 1.068 421 A CA 0.830 52.889 52.037 0.037 0.000 0.766 421 A CB -0.974 18.047 19.000 0.035 0.000 1.003 421 A HN 2.325 nan 8.150 nan 0.000 0.497 422 G N 0.774 109.603 108.800 0.049 0.000 2.176 422 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.253 422 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.253 422 G C -0.174 174.755 174.900 0.049 0.000 0.979 422 G CA 0.412 45.539 45.100 0.045 0.000 0.641 422 G HN 0.856 nan 8.290 nan 0.000 0.530 423 E N -0.270 119.961 120.200 0.052 0.000 2.246 423 E HA 0.693 5.043 4.350 -0.000 0.000 0.266 423 E C -0.475 176.160 176.600 0.059 0.000 0.880 423 E CA -0.496 55.927 56.400 0.038 0.000 0.762 423 E CB 2.151 31.859 29.700 0.014 0.000 1.180 423 E HN 0.344 nan 8.360 nan 0.000 0.416 424 I N 1.316 121.918 120.570 0.054 0.000 2.533 424 I HA 0.590 4.760 4.170 -0.000 0.000 0.290 424 I C -0.654 175.442 176.117 -0.035 0.000 1.056 424 I CA -0.882 60.458 61.300 0.068 0.000 1.057 424 I CB 2.044 40.176 38.000 0.219 0.000 1.240 424 I HN 0.485 nan 8.210 nan 0.000 0.423 425 A N 6.159 128.971 122.820 -0.013 0.000 2.355 425 A HA 0.895 5.215 4.320 -0.000 0.000 0.317 425 A C -1.116 176.430 177.584 -0.062 0.000 1.094 425 A CA -0.512 51.484 52.037 -0.069 0.000 0.764 425 A CB 1.610 20.581 19.000 -0.048 0.000 1.230 425 A HN 0.406 nan 8.150 nan 0.000 0.448 426 V N 1.647 121.470 119.914 -0.152 0.000 2.709 426 V HA 0.547 4.667 4.120 -0.000 0.000 0.308 426 V C -0.240 175.708 176.094 -0.243 0.000 1.062 426 V CA -0.739 61.435 62.300 -0.209 0.000 0.901 426 V CB 1.922 33.598 31.823 -0.246 0.000 1.003 426 V HN 0.953 nan 8.190 nan 0.000 0.425 427 K N 3.031 123.302 120.400 -0.215 0.000 2.323 427 K HA 0.501 4.821 4.320 -0.000 0.000 0.259 427 K C -0.754 175.700 176.600 -0.242 0.000 0.947 427 K CA -0.513 55.627 56.287 -0.245 0.000 0.819 427 K CB 1.033 33.444 32.500 -0.148 0.000 1.109 427 K HN 0.669 nan 8.250 nan 0.000 0.429 428 N N 3.940 122.372 118.700 -0.447 0.000 2.426 428 N HA 0.205 4.945 4.740 -0.000 0.000 0.257 428 N C -1.457 174.033 175.510 -0.034 0.000 1.002 428 N CA -0.240 52.607 53.050 -0.338 0.000 0.942 428 N CB 0.495 38.403 38.487 -0.965 0.000 1.112 428 N HN 0.398 nan 8.380 nan 0.000 0.499 429 W N 1.165 122.484 121.300 0.033 0.000 2.433 429 W HA 0.346 5.006 4.660 -0.000 0.000 0.315 429 W C 1.067 177.685 176.519 0.165 0.000 1.087 429 W CA -0.743 56.649 57.345 0.080 0.000 1.205 429 W CB 1.014 30.481 29.460 0.011 0.000 1.288 429 W HN 0.246 nan 8.180 nan 0.000 0.504 430 K N 3.088 123.681 120.400 0.321 0.000 2.278 430 K HA -0.011 4.309 4.320 -0.000 0.000 0.237 430 K C 0.098 176.688 176.600 -0.015 0.000 1.229 430 K CA 0.219 56.477 56.287 -0.048 0.000 1.155 430 K CB -0.057 32.390 32.500 -0.088 0.000 1.590 430 K HN 0.442 nan 8.250 nan 0.000 0.290 431 D N 1.860 122.274 120.400 0.022 0.000 2.333 431 D HA -0.073 4.567 4.640 -0.000 0.000 0.208 431 D C -0.220 176.027 176.300 -0.088 0.000 0.984 431 D CA 0.409 54.416 54.000 0.012 0.000 0.873 431 D CB 0.397 41.200 40.800 0.006 0.000 0.935 431 D HN 0.472 nan 8.370 nan 0.000 0.521 432 E N 0.532 120.642 120.200 -0.151 0.000 2.389 432 E HA -0.204 4.146 4.350 -0.000 0.000 0.243 432 E C -0.620 175.892 176.600 -0.147 0.000 1.154 432 E CA 0.463 56.772 56.400 -0.151 0.000 0.723 432 E CB -2.364 27.265 29.700 -0.118 0.000 1.261 432 E HN 0.533 nan 8.360 nan 0.000 0.390 433 N N 0.251 118.840 118.700 -0.184 0.000 2.432 433 N HA 0.470 5.210 4.740 -0.000 0.000 0.292 433 N C -2.509 172.830 175.510 -0.285 0.000 1.193 433 N CA -1.772 51.119 53.050 -0.265 0.000 0.878 433 N CB 1.274 39.547 38.487 -0.357 0.000 1.252 433 N HN -0.186 nan 8.380 nan 0.000 0.520 434 P HA -0.010 nan 4.420 nan 0.000 0.270 434 P C -0.909 176.193 177.300 -0.330 0.000 1.227 434 P CA -0.076 62.825 63.100 -0.332 0.000 0.788 434 P CB 0.376 31.824 31.700 -0.420 0.000 0.926 435 K N 1.837 122.136 120.400 -0.169 0.000 2.414 435 K HA 0.228 4.548 4.320 -0.000 0.000 0.272 435 K C -2.148 174.391 176.600 -0.102 0.000 0.993 435 K CA -1.327 54.894 56.287 -0.111 0.000 0.964 435 K CB -0.677 31.802 32.500 -0.034 0.000 0.925 435 K HN 0.290 nan 8.250 nan 0.000 0.487 436 P HA 0.071 nan 4.420 nan 0.000 0.274 436 P C -0.506 176.855 177.300 0.101 0.000 1.246 436 P CA -0.375 62.714 63.100 -0.019 0.000 0.795 436 P CB 0.598 32.273 31.700 -0.041 0.000 1.006 437 L N 0.922 122.255 121.223 0.182 0.000 2.334 437 L HA 0.429 4.769 4.340 -0.000 0.000 0.277 437 L C 0.419 177.366 176.870 0.127 0.000 1.075 437 L CA -0.057 54.887 54.840 0.174 0.000 0.804 437 L CB 0.574 42.769 42.059 0.227 0.000 1.174 437 L HN 0.342 nan 8.230 nan 0.000 0.438 438 D N 3.387 123.841 120.400 0.090 0.000 2.323 438 D HA 0.327 4.967 4.640 -0.000 0.000 0.242 438 D C -2.443 173.885 176.300 0.046 0.000 1.347 438 D CA -1.091 52.945 54.000 0.060 0.000 0.988 438 D CB 1.642 42.467 40.800 0.042 0.000 1.314 438 D HN 0.198 nan 8.370 nan 0.000 0.564 439 P HA 0.249 nan 4.420 nan 0.000 0.276 439 P C -0.008 177.297 177.300 0.009 0.000 1.252 439 P CA -0.391 62.727 63.100 0.030 0.000 0.802 439 P CB 0.575 32.295 31.700 0.034 0.000 1.035 440 T N -1.403 113.152 114.554 0.003 0.000 2.856 440 T HA 0.250 4.600 4.350 -0.000 0.000 0.306 440 T C 0.018 174.701 174.700 -0.028 0.000 1.062 440 T CA -0.552 61.543 62.100 -0.009 0.000 1.083 440 T CB 0.344 69.209 68.868 -0.005 0.000 0.984 440 T HN 0.401 nan 8.240 nan 0.000 0.542 441 E N 2.053 122.231 120.200 -0.038 0.000 2.222 441 E HA 0.435 4.785 4.350 -0.000 0.000 0.267 441 E C -2.631 173.923 176.600 -0.076 0.000 0.884 441 E CA -2.474 53.889 56.400 -0.061 0.000 0.764 441 E CB 1.766 31.432 29.700 -0.056 0.000 1.169 441 E HN 0.478 nan 8.360 nan 0.000 0.413 442 P HA 0.173 nan 4.420 nan 0.000 0.274 442 P C -1.083 176.200 177.300 -0.029 0.000 1.246 442 P CA -0.507 62.446 63.100 -0.244 0.000 0.795 442 P CB 0.851 32.030 31.700 -0.868 0.000 1.006 443 K N -0.089 120.396 120.400 0.142 0.000 2.502 443 K HA 0.597 4.917 4.320 -0.000 0.000 0.257 443 K C -0.832 175.978 176.600 0.350 0.000 0.938 443 K CA -1.002 55.414 56.287 0.215 0.000 0.819 443 K CB 2.388 34.964 32.500 0.127 0.000 1.333 443 K HN 0.312 nan 8.250 nan 0.000 0.434 444 V N -1.665 118.415 119.914 0.276 0.000 3.074 444 V HA 0.892 5.012 4.120 -0.000 0.000 0.314 444 V C -1.079 175.092 176.094 0.128 0.000 1.117 444 V CA -0.767 61.677 62.300 0.240 0.000 1.014 444 V CB 1.937 33.907 31.823 0.246 0.000 1.057 444 V HN 0.552 nan 8.190 nan 0.000 0.438 445 V N 1.624 121.574 119.914 0.060 0.000 3.000 445 V HA 0.782 4.902 4.120 -0.000 0.000 0.300 445 V C -0.204 175.801 176.094 -0.149 0.000 1.251 445 V CA 0.591 62.892 62.300 0.001 0.000 0.972 445 V CB 2.595 34.462 31.823 0.073 0.000 1.065 445 V HN 1.627 nan 8.190 nan 0.000 0.431 446 T N 3.052 117.543 114.554 -0.105 0.000 2.945 446 T HA 0.817 5.167 4.350 -0.000 0.000 0.286 446 T C -0.987 173.693 174.700 -0.034 0.000 1.025 446 T CA -0.404 61.595 62.100 -0.168 0.000 1.039 446 T CB 1.675 70.512 68.868 -0.052 0.000 1.068 446 T HN 0.534 nan 8.240 nan 0.000 0.497 447 Y N -0.649 119.629 120.300 -0.036 0.000 2.650 447 Y HA 0.879 5.428 4.550 -0.000 0.000 0.331 447 Y C 0.813 176.657 175.900 -0.094 0.000 1.082 447 Y CA -1.250 56.815 58.100 -0.057 0.000 1.171 447 Y CB 1.869 40.323 38.460 -0.009 0.000 1.326 447 Y HN 1.240 nan 8.280 nan 0.000 0.513 448 G N 0.383 109.251 108.800 0.113 0.000 2.645 448 G HA2 0.592 4.552 3.960 -0.000 0.000 0.292 448 G HA3 0.592 4.552 3.960 -0.000 0.000 0.292 448 G C -2.029 172.950 174.900 0.132 0.000 1.415 448 G CA -0.922 44.214 45.100 0.060 0.000 0.785 448 G HN 0.435 nan 8.290 nan 0.000 0.483 449 K N -0.252 120.185 120.400 0.061 0.000 2.542 449 K HA 0.559 4.879 4.320 -0.000 0.000 0.259 449 K C -1.105 175.124 176.600 -0.620 0.000 0.932 449 K CA -0.628 55.473 56.287 -0.310 0.000 0.820 449 K CB 1.883 34.124 32.500 -0.433 0.000 1.345 449 K HN 0.437 nan 8.250 nan 0.000 0.432 450 K N 2.779 122.614 120.400 -0.942 0.000 2.203 450 K HA 0.595 4.914 4.320 -0.000 0.000 0.251 450 K C -0.970 174.921 176.600 -1.181 0.000 0.944 450 K CA -0.730 54.953 56.287 -1.007 0.000 0.829 450 K CB 1.205 32.958 32.500 -1.245 0.000 1.125 450 K HN 0.332 nan 8.250 nan 0.000 0.430 451 F N -0.055 119.529 119.950 -0.611 0.000 2.613 451 F HA 0.496 5.023 4.527 -0.000 0.000 0.314 451 F C -0.558 174.936 175.800 -0.511 0.000 1.075 451 F CA -1.111 56.437 58.000 -0.755 0.000 0.945 451 F CB 1.809 39.882 39.000 -1.546 0.000 1.310 451 F HN 0.008 nan 8.300 nan 0.000 0.467 452 V N 1.765 121.615 119.914 -0.106 0.000 2.525 452 V HA 0.385 4.504 4.120 -0.000 0.000 0.299 452 V C -0.689 175.469 176.094 0.105 0.000 1.034 452 V CA -1.013 61.290 62.300 0.005 0.000 0.863 452 V CB 1.778 33.603 31.823 0.002 0.000 0.999 452 V HN 0.548 nan 8.190 nan 0.000 0.423 453 K N 4.491 125.036 120.400 0.242 0.000 2.312 453 K HA 0.588 4.907 4.320 -0.000 0.000 0.287 453 K C -0.551 176.104 176.600 0.091 0.000 1.062 453 K CA -0.049 56.377 56.287 0.231 0.000 0.934 453 K CB 0.875 33.547 32.500 0.287 0.000 1.027 453 K HN 0.661 nan 8.250 nan 0.000 0.478 454 V N 1.112 121.053 119.914 0.046 0.000 3.141 454 V HA 0.670 4.790 4.120 -0.000 0.000 0.312 454 V C -0.442 175.621 176.094 -0.052 0.000 1.157 454 V CA -1.152 61.149 62.300 0.002 0.000 1.041 454 V CB 1.822 33.660 31.823 0.023 0.000 1.071 454 V HN 0.880 nan 8.190 nan 0.000 0.441 455 N N 0.161 118.837 118.700 -0.040 0.000 2.566 455 N HA 0.292 5.032 4.740 -0.000 0.000 0.299 455 N C 0.450 175.999 175.510 0.065 0.000 1.277 455 N CA 0.082 53.138 53.050 0.010 0.000 0.965 455 N CB -0.066 38.500 38.487 0.132 0.000 1.142 455 N HN 0.822 nan 8.380 nan 0.000 0.596 456 D N -1.552 118.909 120.400 0.101 0.000 2.371 456 D HA -0.085 4.555 4.640 -0.000 0.000 0.221 456 D C 0.192 176.531 176.300 0.064 0.000 0.986 456 D CA 0.981 55.027 54.000 0.078 0.000 0.899 456 D CB -0.219 40.630 40.800 0.082 0.000 0.902 456 D HN 0.629 nan 8.370 nan 0.000 0.530 457 K N -0.054 120.387 120.400 0.069 0.000 2.397 457 K HA 0.069 4.388 4.320 -0.000 0.000 0.202 457 K C -0.243 176.384 176.600 0.045 0.000 1.022 457 K CA -0.094 56.226 56.287 0.054 0.000 1.141 457 K CB 0.542 33.077 32.500 0.058 0.000 0.857 457 K HN -0.204 nan 8.250 nan 0.000 0.514 458 D N 0.973 121.398 120.400 0.043 0.000 3.079 458 D HA -0.157 4.483 4.640 -0.000 0.000 0.214 458 D C -0.748 175.572 176.300 0.033 0.000 1.145 458 D CA 0.775 54.795 54.000 0.033 0.000 0.958 458 D CB -1.096 39.719 40.800 0.026 0.000 1.117 458 D HN 0.282 nan 8.370 nan 0.000 0.416 459 N N 1.036 119.762 118.700 0.044 0.000 2.483 459 N HA 0.075 4.815 4.740 -0.000 0.000 0.264 459 N C 0.563 176.095 175.510 0.037 0.000 1.197 459 N CA 0.328 53.408 53.050 0.049 0.000 0.927 459 N CB 0.454 38.985 38.487 0.074 0.000 1.065 459 N HN 0.230 nan 8.380 nan 0.000 0.461 460 R N 1.642 122.165 120.500 0.039 0.000 2.390 460 R HA 0.411 4.750 4.340 -0.000 0.000 0.291 460 R C -0.181 176.150 176.300 0.051 0.000 1.070 460 R CA -0.202 55.918 56.100 0.034 0.000 1.014 460 R CB 0.655 30.968 30.300 0.021 0.000 1.007 460 R HN 0.384 nan 8.270 nan 0.000 0.466 461 L N 2.138 123.384 121.223 0.038 0.000 2.362 461 L HA 0.584 4.924 4.340 -0.000 0.000 0.275 461 L C -0.105 176.802 176.870 0.061 0.000 0.998 461 L CA -1.019 53.844 54.840 0.038 0.000 0.820 461 L CB 2.015 44.021 42.059 -0.088 0.000 1.270 461 L HN 0.667 nan 8.230 nan 0.000 0.415 462 A N 1.514 124.394 122.820 0.100 0.000 2.304 462 A HA 0.678 4.998 4.320 -0.000 0.000 0.301 462 A C 0.981 178.593 177.584 0.047 0.000 1.132 462 A CA 0.415 52.484 52.037 0.053 0.000 0.819 462 A CB 0.861 19.867 19.000 0.010 0.000 1.094 462 A HN 1.128 nan 8.150 nan 0.000 0.492 463 G N -0.208 108.593 108.800 0.001 0.000 2.157 463 G HA2 0.174 4.134 3.960 -0.000 0.000 0.248 463 G HA3 0.174 4.134 3.960 -0.000 0.000 0.248 463 G C 0.526 175.381 174.900 -0.074 0.000 0.979 463 G CA 0.327 45.410 45.100 -0.029 0.000 0.650 463 G HN 2.104 nan 8.290 nan 0.000 0.529 464 A N 0.005 122.777 122.820 -0.080 0.000 2.440 464 A HA 0.628 4.948 4.320 -0.000 0.000 0.251 464 A C 0.376 177.782 177.584 -0.296 0.000 1.089 464 A CA 0.304 52.225 52.037 -0.193 0.000 0.779 464 A CB 0.350 19.298 19.000 -0.086 0.000 1.022 464 A HN 0.502 nan 8.150 nan 0.000 0.492 465 E N 0.640 120.555 120.200 -0.475 0.000 2.212 465 E HA 0.639 4.989 4.350 -0.000 0.000 0.268 465 E C -1.607 174.593 176.600 -0.667 0.000 0.902 465 E CA -0.163 56.008 56.400 -0.382 0.000 0.779 465 E CB 1.842 31.400 29.700 -0.237 0.000 1.172 465 E HN 0.562 nan 8.360 nan 0.000 0.409 466 F N 0.531 120.357 119.950 -0.207 0.000 2.599 466 F HA 0.444 4.971 4.527 -0.000 0.000 0.311 466 F C -0.073 175.724 175.800 -0.005 0.000 1.076 466 F CA -1.048 56.877 58.000 -0.125 0.000 0.937 466 F CB 1.625 40.494 39.000 -0.217 0.000 1.282 466 F HN 0.236 nan 8.300 nan 0.000 0.460 467 V N -0.503 119.571 119.914 0.267 0.000 3.166 467 V HA 0.686 4.806 4.120 -0.000 0.000 0.317 467 V C -0.728 175.602 176.094 0.393 0.000 1.136 467 V CA -1.073 61.400 62.300 0.288 0.000 1.035 467 V CB 2.273 34.243 31.823 0.245 0.000 1.110 467 V HN 0.632 nan 8.190 nan 0.000 0.450 468 I N 1.542 122.369 120.570 0.428 0.000 2.406 468 I HA 0.772 4.942 4.170 -0.000 0.000 0.290 468 I C 0.249 176.717 176.117 0.584 0.000 0.999 468 I CA -0.564 61.038 61.300 0.505 0.000 1.124 468 I CB 1.550 39.823 38.000 0.456 0.000 1.289 468 I HN 0.990 nan 8.210 nan 0.000 0.441 469 A N 4.356 127.477 122.820 0.500 0.000 2.322 469 A HA 0.544 4.864 4.320 -0.000 0.000 0.327 469 A C 0.201 177.899 177.584 0.190 0.000 1.134 469 A CA -0.687 51.501 52.037 0.252 0.000 0.831 469 A CB 0.909 19.872 19.000 -0.062 0.000 1.288 469 A HN 0.775 nan 8.150 nan 0.000 0.472 470 N N -0.343 118.189 118.700 -0.279 0.000 2.235 470 N HA 0.454 5.194 4.740 -0.000 0.000 0.209 470 N C -0.261 175.049 175.510 -0.333 0.000 1.122 470 N CA 0.583 53.309 53.050 -0.540 0.000 0.845 470 N CB 0.508 38.195 38.487 -1.333 0.000 1.004 470 N HN 0.916 nan 8.380 nan 0.000 0.499 471 A N -0.551 122.022 122.820 -0.412 0.000 2.610 471 A HA 0.406 4.726 4.320 -0.000 0.000 0.291 471 A C -0.615 176.230 177.584 -1.233 0.000 1.086 471 A CA -0.529 51.049 52.037 -0.766 0.000 0.677 471 A CB 0.395 19.119 19.000 -0.461 0.000 1.278 471 A HN 0.020 nan 8.150 nan 0.000 0.414 472 D N 0.118 119.737 120.400 -1.302 0.000 2.317 472 D HA 0.014 4.654 4.640 -0.000 0.000 0.211 472 D C 0.458 176.558 176.300 -0.332 0.000 0.966 472 D CA 1.174 54.688 54.000 -0.810 0.000 0.876 472 D CB 0.182 40.723 40.800 -0.431 0.000 0.927 472 D HN 0.498 nan 8.370 nan 0.000 0.519 473 N N -1.393 117.128 118.700 -0.298 0.000 2.329 473 N HA 0.389 5.129 4.740 -0.000 0.000 0.282 473 N C -0.239 175.174 175.510 -0.163 0.000 1.198 473 N CA -0.076 52.878 53.050 -0.160 0.000 0.790 473 N CB 1.497 39.920 38.487 -0.107 0.000 1.579 473 N HN 0.054 nan 8.380 nan 0.000 0.475 474 A N 1.560 124.325 122.820 -0.091 0.000 5.382 474 A HA -0.066 4.253 4.320 -0.000 0.000 0.307 474 A C 1.050 178.527 177.584 -0.179 0.000 1.937 474 A CA 1.836 53.825 52.037 -0.079 0.000 0.715 474 A CB -2.559 16.397 19.000 -0.073 0.000 1.293 474 A HN 2.128 nan 8.150 nan 0.000 0.374 475 G N -2.482 106.210 108.800 -0.179 0.000 2.575 475 G HA2 0.161 4.121 3.960 -0.000 0.000 0.267 475 G HA3 0.161 4.121 3.960 -0.000 0.000 0.267 475 G C -0.310 174.425 174.900 -0.275 0.000 1.264 475 G CA 1.491 46.441 45.100 -0.249 0.000 0.935 475 G HN 2.007 nan 8.290 nan 0.000 0.568 476 Q N -1.452 118.151 119.800 -0.330 0.000 2.445 476 Q HA 0.783 5.123 4.340 -0.000 0.000 0.281 476 Q C -1.098 174.799 176.000 -0.171 0.000 1.101 476 Q CA -0.551 55.160 55.803 -0.154 0.000 0.833 476 Q CB 1.655 30.458 28.738 0.108 0.000 1.416 476 Q HN 0.606 nan 8.270 nan 0.000 0.451 477 Y N -0.190 120.377 120.300 0.446 0.000 2.429 477 Y HA 0.486 5.036 4.550 -0.000 0.000 0.342 477 Y C -0.677 175.433 175.900 0.351 0.000 1.004 477 Y CA -1.206 57.160 58.100 0.444 0.000 1.075 477 Y CB 1.214 39.819 38.460 0.241 0.000 1.214 477 Y HN 0.458 nan 8.280 nan 0.000 0.455 478 L N 3.227 124.599 121.223 0.248 0.000 2.418 478 L HA 0.602 4.942 4.340 -0.000 0.000 0.274 478 L C -0.228 176.622 176.870 -0.033 0.000 1.135 478 L CA 0.255 54.889 54.840 -0.342 0.000 0.870 478 L CB -0.503 41.308 42.059 -0.414 0.000 1.154 478 L HN 0.730 nan 8.230 nan 0.000 0.462 479 A N 6.063 128.864 122.820 -0.031 0.000 2.454 479 A HA 0.778 5.098 4.320 -0.000 0.000 0.302 479 A C -0.773 176.893 177.584 0.136 0.000 1.079 479 A CA -0.954 51.136 52.037 0.088 0.000 0.731 479 A CB 1.195 20.244 19.000 0.082 0.000 1.299 479 A HN 0.779 nan 8.150 nan 0.000 0.413 480 R N 1.242 121.796 120.500 0.090 0.000 2.490 480 R HA 0.389 4.729 4.340 -0.000 0.000 0.278 480 R C -0.910 175.369 176.300 -0.034 0.000 1.069 480 R CA -0.406 55.675 56.100 -0.031 0.000 1.080 480 R CB 0.690 30.928 30.300 -0.104 0.000 1.030 480 R HN 0.552 nan 8.270 nan 0.000 0.491 481 K N 1.567 121.923 120.400 -0.074 0.000 2.339 481 K HA 0.100 4.420 4.320 -0.000 0.000 0.286 481 K C 0.963 177.540 176.600 -0.038 0.000 1.050 481 K CA 0.254 56.517 56.287 -0.040 0.000 0.956 481 K CB 1.413 33.885 32.500 -0.047 0.000 0.990 481 K HN 0.784 nan 8.250 nan 0.000 0.475 482 A N 3.483 126.294 122.820 -0.015 0.000 1.908 482 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 482 A C 1.448 179.020 177.584 -0.019 0.000 1.181 482 A CA 2.076 54.105 52.037 -0.012 0.000 0.627 482 A CB -0.393 18.607 19.000 0.001 0.000 0.818 482 A HN 0.897 nan 8.150 nan 0.000 0.445 483 D N -0.876 119.513 120.400 -0.019 0.000 2.378 483 D HA -0.036 4.604 4.640 -0.000 0.000 0.227 483 D C 1.044 177.326 176.300 -0.031 0.000 1.012 483 D CA 0.916 54.904 54.000 -0.020 0.000 0.905 483 D CB -0.181 40.610 40.800 -0.014 0.000 0.895 483 D HN 0.478 nan 8.370 nan 0.000 0.532 484 K N -0.255 120.118 120.400 -0.044 0.000 2.413 484 K HA 0.199 4.519 4.320 -0.000 0.000 0.204 484 K C -0.300 176.262 176.600 -0.064 0.000 1.041 484 K CA -0.224 56.028 56.287 -0.059 0.000 1.082 484 K CB 2.007 34.459 32.500 -0.080 0.000 0.871 484 K HN 0.080 nan 8.250 nan 0.000 0.535 485 V N 1.433 121.316 119.914 -0.052 0.000 2.398 485 V HA 0.354 4.474 4.120 -0.000 0.000 0.286 485 V C -0.083 175.993 176.094 -0.030 0.000 1.026 485 V CA -0.648 61.624 62.300 -0.047 0.000 0.868 485 V CB 1.422 33.218 31.823 -0.045 0.000 0.982 485 V HN 0.327 nan 8.190 nan 0.000 0.443 486 S N 5.451 121.134 115.700 -0.028 0.000 2.600 486 S HA 0.193 4.663 4.470 -0.000 0.000 0.265 486 S C 0.876 175.469 174.600 -0.011 0.000 1.325 486 S CA -0.148 58.041 58.200 -0.018 0.000 1.002 486 S CB 1.301 64.492 63.200 -0.016 0.000 0.921 486 S HN 0.828 nan 8.310 nan 0.000 0.554 487 Q N 0.748 120.544 119.800 -0.007 0.000 2.096 487 Q HA -0.145 4.195 4.340 -0.000 0.000 0.204 487 Q C 2.082 178.082 176.000 0.001 0.000 0.982 487 Q CA 1.852 57.654 55.803 -0.002 0.000 0.850 487 Q CB -0.596 28.142 28.738 -0.000 0.000 0.901 487 Q HN 0.938 nan 8.270 nan 0.000 0.422 488 E N 0.933 121.133 120.200 -0.001 0.000 2.106 488 E HA -0.179 4.171 4.350 -0.000 0.000 0.192 488 E C 1.489 178.090 176.600 0.002 0.000 0.984 488 E CA 1.004 57.406 56.400 0.002 0.000 0.806 488 E CB 0.176 29.877 29.700 0.002 0.000 0.750 488 E HN 0.455 nan 8.360 nan 0.000 0.458 489 E N 0.582 120.779 120.200 -0.005 0.000 2.106 489 E HA -0.153 4.197 4.350 -0.000 0.000 0.192 489 E C 2.193 178.792 176.600 -0.002 0.000 0.984 489 E CA 1.043 57.437 56.400 -0.009 0.000 0.806 489 E CB -0.098 29.589 29.700 -0.022 0.000 0.750 489 E HN 0.149 nan 8.360 nan 0.000 0.458 490 K N 1.160 121.561 120.400 0.000 0.000 2.057 490 K HA -0.218 4.101 4.320 -0.000 0.000 0.207 490 K C 1.972 178.585 176.600 0.020 0.000 1.049 490 K CA 1.426 57.719 56.287 0.009 0.000 0.931 490 K CB 0.051 32.554 32.500 0.006 0.000 0.714 490 K HN 0.113 nan 8.250 nan 0.000 0.440 491 Q N 0.350 120.160 119.800 0.017 0.000 2.123 491 Q HA -0.115 4.224 4.340 -0.000 0.000 0.199 491 Q C 2.149 178.168 176.000 0.032 0.000 0.966 491 Q CA 0.963 56.780 55.803 0.023 0.000 0.845 491 Q CB -0.018 28.730 28.738 0.017 0.000 0.907 491 Q HN 0.226 nan 8.270 nan 0.000 0.439 492 L N 0.063 121.303 121.223 0.028 0.000 2.093 492 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 492 L C 2.058 178.965 176.870 0.063 0.000 1.085 492 L CA 1.212 56.074 54.840 0.037 0.000 0.755 492 L CB -0.285 41.788 42.059 0.023 0.000 0.904 492 L HN -0.018 nan 8.230 nan 0.000 0.435 493 V N -1.347 118.602 119.914 0.059 0.000 2.295 493 V HA -0.293 3.827 4.120 -0.000 0.000 0.246 493 V C 2.460 178.653 176.094 0.165 0.000 1.049 493 V CA 1.725 64.092 62.300 0.111 0.000 1.024 493 V CB -0.481 31.389 31.823 0.079 0.000 0.648 493 V HN 0.312 nan 8.190 nan 0.000 0.447 494 V N -0.395 119.578 119.914 0.098 0.000 2.295 494 V HA -0.283 3.837 4.120 -0.000 0.000 0.246 494 V C 2.569 178.702 176.094 0.064 0.000 1.049 494 V CA 2.668 65.012 62.300 0.074 0.000 1.024 494 V CB -0.944 30.906 31.823 0.045 0.000 0.648 494 V HN 0.600 nan 8.190 nan 0.000 0.447 495 T N 0.240 114.831 114.554 0.061 0.000 2.708 495 T HA -0.192 4.157 4.350 -0.000 0.000 0.266 495 T C 2.014 176.751 174.700 0.063 0.000 1.037 495 T CA 2.271 64.401 62.100 0.050 0.000 1.146 495 T CB -0.429 68.465 68.868 0.043 0.000 0.865 495 T HN 0.796 nan 8.240 nan 0.000 0.435 496 T N 0.090 114.709 114.554 0.108 0.000 2.904 496 T HA 0.011 4.361 4.350 -0.000 0.000 0.267 496 T C 1.909 176.682 174.700 0.121 0.000 1.059 496 T CA 1.100 63.286 62.100 0.144 0.000 1.137 496 T CB -0.148 68.849 68.868 0.216 0.000 0.879 496 T HN 0.160 nan 8.240 nan 0.000 0.467 497 K N 1.799 122.261 120.400 0.104 0.000 2.097 497 K HA -0.089 4.231 4.320 -0.000 0.000 0.205 497 K C 2.072 178.601 176.600 -0.117 0.000 1.050 497 K CA 1.537 57.728 56.287 -0.160 0.000 0.938 497 K CB -0.889 31.535 32.500 -0.128 0.000 0.718 497 K HN 0.319 nan 8.250 nan 0.000 0.442 498 D N -0.150 120.228 120.400 -0.037 0.000 2.117 498 D HA -0.078 4.562 4.640 -0.000 0.000 0.197 498 D C 1.595 177.879 176.300 -0.027 0.000 0.987 498 D CA 1.517 55.498 54.000 -0.030 0.000 0.829 498 D CB -0.188 40.608 40.800 -0.007 0.000 0.961 498 D HN 0.256 nan 8.370 nan 0.000 0.460 499 A N 0.164 122.978 122.820 -0.010 0.000 1.930 499 A HA -0.080 4.240 4.320 -0.000 0.000 0.217 499 A C 2.199 179.772 177.584 -0.019 0.000 1.175 499 A CA 1.223 53.258 52.037 -0.003 0.000 0.627 499 A CB -0.748 18.262 19.000 0.016 0.000 0.815 499 A HN 0.364 nan 8.150 nan 0.000 0.443 500 L N 0.177 121.373 121.223 -0.044 0.000 2.017 500 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 500 L C 1.629 178.452 176.870 -0.079 0.000 1.073 500 L CA 2.486 57.282 54.840 -0.073 0.000 0.745 500 L CB -0.707 41.263 42.059 -0.148 0.000 0.894 500 L HN 0.317 nan 8.230 nan 0.000 0.432 501 D N -0.366 119.976 120.400 -0.096 0.000 2.123 501 D HA -0.194 4.446 4.640 -0.000 0.000 0.196 501 D C 2.321 178.600 176.300 -0.035 0.000 0.992 501 D CA 1.390 55.346 54.000 -0.074 0.000 0.833 501 D CB -0.131 40.625 40.800 -0.075 0.000 0.954 501 D HN 0.388 nan 8.370 nan 0.000 0.455 502 R N 0.453 120.938 120.500 -0.025 0.000 2.075 502 R HA 0.025 4.364 4.340 -0.000 0.000 0.232 502 R C 2.279 178.583 176.300 0.008 0.000 1.126 502 R CA 1.152 57.249 56.100 -0.006 0.000 0.963 502 R CB -0.257 30.042 30.300 -0.003 0.000 0.858 502 R HN 0.110 nan 8.270 nan 0.000 0.435 503 A N 0.740 123.562 122.820 0.002 0.000 1.930 503 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 503 A C 2.342 179.951 177.584 0.041 0.000 1.175 503 A CA 1.151 53.197 52.037 0.015 0.000 0.627 503 A CB -0.367 18.629 19.000 -0.007 0.000 0.815 503 A HN 0.099 nan 8.150 nan 0.000 0.443 504 V N -0.155 119.772 119.914 0.022 0.000 2.358 504 V HA -0.209 3.911 4.120 -0.000 0.000 0.246 504 V C 3.049 179.202 176.094 0.098 0.000 1.047 504 V CA 1.775 64.112 62.300 0.061 0.000 1.035 504 V CB -1.202 30.628 31.823 0.011 0.000 0.658 504 V HN 0.598 nan 8.190 nan 0.000 0.452 505 A N 0.122 122.972 122.820 0.049 0.000 1.908 505 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 505 A C 2.410 180.026 177.584 0.053 0.000 1.181 505 A CA 2.261 54.321 52.037 0.039 0.000 0.627 505 A CB -0.757 18.252 19.000 0.015 0.000 0.818 505 A HN 0.570 nan 8.150 nan 0.000 0.445 506 A N -1.755 121.104 122.820 0.066 0.000 1.898 506 A HA -0.063 4.257 4.320 -0.000 0.000 0.216 506 A C 2.144 179.788 177.584 0.100 0.000 1.181 506 A CA 1.571 53.648 52.037 0.066 0.000 0.620 506 A CB -0.804 18.233 19.000 0.061 0.000 0.819 506 A HN 0.696 nan 8.150 nan 0.000 0.442 507 Y N 1.485 121.786 120.300 0.000 0.000 2.224 507 Y HA -0.205 4.345 4.550 -0.000 0.000 0.289 507 Y C 2.021 177.925 175.900 0.007 0.000 1.146 507 Y CA 2.020 60.123 58.100 0.005 0.000 1.182 507 Y CB -0.213 38.250 38.460 0.005 0.000 0.983 507 Y HN 0.316 nan 8.280 nan 0.000 0.524 508 N N 0.166 118.897 118.700 0.050 0.000 2.381 508 N HA -0.077 4.663 4.740 -0.000 0.000 0.182 508 N C 1.632 177.102 175.510 -0.066 0.000 1.025 508 N CA 1.102 54.132 53.050 -0.033 0.000 0.888 508 N CB -0.419 38.091 38.487 0.038 0.000 0.965 508 N HN 0.478 nan 8.380 nan 0.000 0.438 509 A N 0.165 122.959 122.820 -0.044 0.000 2.208 509 A HA 0.163 4.483 4.320 -0.000 0.000 0.209 509 A C 0.846 178.391 177.584 -0.064 0.000 1.161 509 A CA 0.013 52.026 52.037 -0.041 0.000 0.782 509 A CB -0.115 18.876 19.000 -0.016 0.000 0.816 509 A HN 0.122 nan 8.150 nan 0.000 0.477 510 L N 0.872 122.027 121.223 -0.113 0.000 2.399 510 L HA 0.304 4.644 4.340 -0.000 0.000 0.266 510 L C 1.047 177.833 176.870 -0.139 0.000 1.114 510 L CA -0.592 54.173 54.840 -0.125 0.000 0.804 510 L CB 1.194 43.152 42.059 -0.170 0.000 1.146 510 L HN 0.315 nan 8.230 nan 0.000 0.451 511 T N -1.146 113.350 114.554 -0.097 0.000 2.860 511 T HA 0.261 4.610 4.350 -0.000 0.000 0.299 511 T C 1.240 175.879 174.700 -0.102 0.000 1.045 511 T CA -0.161 61.889 62.100 -0.083 0.000 1.071 511 T CB 1.358 70.195 68.868 -0.052 0.000 0.985 511 T HN 0.673 nan 8.240 nan 0.000 0.537 512 A N 1.565 124.337 122.820 -0.080 0.000 1.903 512 A HA -0.236 4.084 4.320 -0.000 0.000 0.219 512 A C 2.486 180.044 177.584 -0.044 0.000 1.191 512 A CA 2.251 54.250 52.037 -0.064 0.000 0.638 512 A CB -1.238 17.745 19.000 -0.029 0.000 0.823 512 A HN 1.045 nan 8.150 nan 0.000 0.451 513 Q N -0.925 118.856 119.800 -0.031 0.000 2.226 513 Q HA -0.216 4.123 4.340 -0.000 0.000 0.204 513 Q C 1.771 177.761 176.000 -0.017 0.000 0.975 513 Q CA 1.665 57.459 55.803 -0.016 0.000 0.866 513 Q CB -0.384 28.346 28.738 -0.012 0.000 0.915 513 Q HN 0.786 nan 8.270 nan 0.000 0.440 514 Q N 0.535 120.315 119.800 -0.035 0.000 2.378 514 Q HA -0.012 4.327 4.340 -0.000 0.000 0.205 514 Q C 0.284 176.267 176.000 -0.027 0.000 0.954 514 Q CA 0.388 56.173 55.803 -0.031 0.000 0.901 514 Q CB 0.315 29.026 28.738 -0.044 0.000 0.981 514 Q HN 0.530 nan 8.270 nan 0.000 0.483 515 Q N 2.036 121.804 119.800 -0.052 0.000 3.184 515 Q HA 0.043 4.382 4.340 -0.000 0.000 0.288 515 Q C -0.080 175.980 176.000 0.100 0.000 1.412 515 Q CA -0.110 55.692 55.803 -0.001 0.000 0.991 515 Q CB -0.171 28.475 28.738 -0.154 0.000 1.688 515 Q HN 0.212 nan 8.270 nan 0.000 0.554 516 T N -3.344 111.262 114.554 0.088 0.000 2.766 516 T HA -0.031 4.319 4.350 -0.000 0.000 0.295 516 T C 1.169 175.923 174.700 0.089 0.000 1.024 516 T CA -0.556 61.588 62.100 0.073 0.000 1.018 516 T CB 1.250 70.148 68.868 0.051 0.000 1.002 516 T HN 0.493 nan 8.240 nan 0.000 0.532 517 Q N 0.161 119.995 119.800 0.057 0.000 2.096 517 Q HA -0.301 4.039 4.340 -0.000 0.000 0.208 517 Q C 2.285 178.308 176.000 0.039 0.000 0.993 517 Q CA 2.212 58.039 55.803 0.041 0.000 0.862 517 Q CB -0.264 28.490 28.738 0.026 0.000 0.915 517 Q HN 0.810 nan 8.270 nan 0.000 0.416 518 Q N -0.171 119.654 119.800 0.041 0.000 2.119 518 Q HA -0.144 4.196 4.340 -0.000 0.000 0.201 518 Q C 1.946 177.976 176.000 0.050 0.000 0.972 518 Q CA 1.385 57.210 55.803 0.036 0.000 0.847 518 Q CB 0.053 28.810 28.738 0.033 0.000 0.903 518 Q HN 0.330 nan 8.270 nan 0.000 0.433 519 E N 0.798 121.051 120.200 0.089 0.000 2.106 519 E HA -0.129 4.221 4.350 -0.000 0.000 0.192 519 E C 1.714 178.382 176.600 0.114 0.000 0.984 519 E CA 0.976 57.465 56.400 0.149 0.000 0.806 519 E CB -0.041 29.798 29.700 0.231 0.000 0.750 519 E HN 0.388 nan 8.360 nan 0.000 0.458 520 K N 0.724 121.171 120.400 0.079 0.000 2.097 520 K HA -0.151 4.168 4.320 -0.000 0.000 0.206 520 K C 2.170 178.698 176.600 -0.120 0.000 1.049 520 K CA 1.038 57.258 56.287 -0.112 0.000 0.933 520 K CB -0.061 32.419 32.500 -0.033 0.000 0.717 520 K HN 0.138 nan 8.250 nan 0.000 0.442 521 E N 1.614 121.789 120.200 -0.043 0.000 2.110 521 E HA -0.194 4.155 4.350 -0.000 0.000 0.193 521 E C 1.597 178.175 176.600 -0.038 0.000 0.988 521 E CA 1.263 57.642 56.400 -0.035 0.000 0.804 521 E CB 0.209 29.904 29.700 -0.009 0.000 0.745 521 E HN 0.191 nan 8.360 nan 0.000 0.458 522 K N -0.048 120.335 120.400 -0.027 0.000 2.063 522 K HA -0.150 4.169 4.320 -0.000 0.000 0.208 522 K C 2.158 178.728 176.600 -0.051 0.000 1.048 522 K CA 1.557 57.832 56.287 -0.020 0.000 0.928 522 K CB -0.095 32.409 32.500 0.007 0.000 0.713 522 K HN 0.050 nan 8.250 nan 0.000 0.442 523 V N 2.173 122.013 119.914 -0.122 0.000 2.295 523 V HA -0.245 3.875 4.120 -0.000 0.000 0.246 523 V C 1.654 177.684 176.094 -0.108 0.000 1.049 523 V CA 1.972 64.173 62.300 -0.166 0.000 1.024 523 V CB -0.478 31.114 31.823 -0.384 0.000 0.648 523 V HN 0.276 nan 8.190 nan 0.000 0.447 524 D N 0.034 120.368 120.400 -0.109 0.000 2.123 524 D HA -0.172 4.467 4.640 -0.000 0.000 0.196 524 D C 2.222 178.511 176.300 -0.018 0.000 0.992 524 D CA 1.288 55.251 54.000 -0.062 0.000 0.833 524 D CB -0.223 40.538 40.800 -0.065 0.000 0.954 524 D HN 0.414 nan 8.370 nan 0.000 0.455 525 K N 0.390 120.780 120.400 -0.015 0.000 2.026 525 K HA -0.023 4.297 4.320 -0.000 0.000 0.208 525 K C 2.128 178.742 176.600 0.024 0.000 1.048 525 K CA 1.163 57.454 56.287 0.007 0.000 0.929 525 K CB -0.074 32.429 32.500 0.005 0.000 0.713 525 K HN 0.035 nan 8.250 nan 0.000 0.439 526 A N 1.112 123.942 122.820 0.015 0.000 1.930 526 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 526 A C 2.142 179.769 177.584 0.073 0.000 1.175 526 A CA 1.238 53.295 52.037 0.034 0.000 0.627 526 A CB -0.404 18.602 19.000 0.009 0.000 0.815 526 A HN 0.255 nan 8.150 nan 0.000 0.443 527 Q N -0.149 119.687 119.800 0.060 0.000 2.119 527 Q HA -0.110 4.230 4.340 -0.000 0.000 0.201 527 Q C 2.193 178.286 176.000 0.156 0.000 0.972 527 Q CA 1.639 57.515 55.803 0.122 0.000 0.847 527 Q CB -0.352 28.431 28.738 0.075 0.000 0.903 527 Q HN 0.562 nan 8.270 nan 0.000 0.433 528 A N 0.671 123.548 122.820 0.095 0.000 1.930 528 A HA -0.038 4.282 4.320 -0.000 0.000 0.217 528 A C 2.289 179.922 177.584 0.082 0.000 1.175 528 A CA 1.704 53.792 52.037 0.084 0.000 0.627 528 A CB -0.697 18.336 19.000 0.056 0.000 0.815 528 A HN 0.481 nan 8.150 nan 0.000 0.443 529 A N -1.366 121.507 122.820 0.087 0.000 1.898 529 A HA -0.074 4.246 4.320 -0.000 0.000 0.216 529 A C 2.132 179.781 177.584 0.107 0.000 1.181 529 A CA 1.626 53.711 52.037 0.080 0.000 0.620 529 A CB -0.820 18.226 19.000 0.076 0.000 0.819 529 A HN 0.711 nan 8.150 nan 0.000 0.442 530 Y N 1.399 121.717 120.300 0.031 0.000 2.097 530 Y HA -0.277 4.273 4.550 -0.000 0.000 0.282 530 Y C 2.206 178.137 175.900 0.052 0.000 1.152 530 Y CA 2.186 60.308 58.100 0.037 0.000 1.136 530 Y CB -0.695 37.785 38.460 0.034 0.000 0.975 530 Y HN 0.450 nan 8.280 nan 0.000 0.498 531 N N 0.238 118.902 118.700 -0.059 0.000 2.149 531 N HA -0.193 4.547 4.740 -0.000 0.000 0.188 531 N C 1.854 177.300 175.510 -0.107 0.000 1.019 531 N CA 1.736 54.718 53.050 -0.112 0.000 0.857 531 N CB -0.548 37.982 38.487 0.073 0.000 0.997 531 N HN 0.470 nan 8.380 nan 0.000 0.426 532 A N 0.106 122.900 122.820 -0.044 0.000 1.930 532 A HA 0.096 4.415 4.320 -0.000 0.000 0.217 532 A C 2.336 179.882 177.584 -0.062 0.000 1.175 532 A CA 1.708 53.727 52.037 -0.030 0.000 0.627 532 A CB -1.174 17.828 19.000 0.003 0.000 0.815 532 A HN 0.456 nan 8.150 nan 0.000 0.443 533 A N -0.563 122.204 122.820 -0.089 0.000 1.898 533 A HA 0.017 4.337 4.320 -0.000 0.000 0.216 533 A C 2.219 179.721 177.584 -0.137 0.000 1.181 533 A CA 1.704 53.688 52.037 -0.087 0.000 0.620 533 A CB -0.891 18.080 19.000 -0.049 0.000 0.819 533 A HN 0.360 nan 8.150 nan 0.000 0.442 534 V N 0.157 119.912 119.914 -0.265 0.000 2.295 534 V HA -0.277 3.843 4.120 -0.000 0.000 0.246 534 V C 2.419 178.452 176.094 -0.101 0.000 1.049 534 V CA 2.108 64.272 62.300 -0.228 0.000 1.024 534 V CB -0.640 30.968 31.823 -0.358 0.000 0.648 534 V HN 0.579 nan 8.190 nan 0.000 0.447 535 I N 0.240 120.763 120.570 -0.079 0.000 2.226 535 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 535 I C 2.622 178.710 176.117 -0.048 0.000 1.100 535 I CA 1.447 62.727 61.300 -0.033 0.000 1.374 535 I CB -0.525 37.466 38.000 -0.014 0.000 1.057 535 I HN 0.292 nan 8.210 nan 0.000 0.413 536 A N 0.579 123.367 122.820 -0.052 0.000 1.902 536 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 536 A C 2.465 180.010 177.584 -0.065 0.000 1.181 536 A CA 1.855 53.862 52.037 -0.050 0.000 0.623 536 A CB -0.778 18.200 19.000 -0.037 0.000 0.818 536 A HN 0.431 nan 8.150 nan 0.000 0.443 537 A N -0.407 122.372 122.820 -0.069 0.000 2.067 537 A HA 0.007 4.327 4.320 -0.000 0.000 0.217 537 A C 0.810 178.324 177.584 -0.116 0.000 1.156 537 A CA 0.538 52.531 52.037 -0.074 0.000 0.683 537 A CB -0.367 18.602 19.000 -0.052 0.000 0.808 537 A HN 0.426 nan 8.150 nan 0.000 0.455 538 N N 1.838 120.455 118.700 -0.137 0.000 3.050 538 N HA 0.080 4.820 4.740 -0.000 0.000 0.289 538 N C 0.048 175.319 175.510 -0.399 0.000 1.209 538 N CA -0.008 52.876 53.050 -0.277 0.000 1.154 538 N CB 0.120 38.518 38.487 -0.149 0.000 1.444 538 N HN 0.350 nan 8.380 nan 0.000 0.529 539 N N 0.132 118.632 118.700 -0.334 0.000 2.392 539 N HA 0.098 4.838 4.740 -0.000 0.000 0.177 539 N C 0.001 175.314 175.510 -0.329 0.000 1.066 539 N CA 0.257 53.145 53.050 -0.270 0.000 0.895 539 N CB 0.702 39.093 38.487 -0.159 0.000 0.988 539 N HN 0.378 nan 8.380 nan 0.000 0.457 540 A N -0.013 122.525 122.820 -0.470 0.000 2.605 540 A HA 0.645 4.965 4.320 -0.000 0.000 0.294 540 A C -1.793 175.479 177.584 -0.521 0.000 1.062 540 A CA -0.617 51.170 52.037 -0.418 0.000 0.682 540 A CB 0.630 19.523 19.000 -0.178 0.000 1.278 540 A HN -0.035 nan 8.150 nan 0.000 0.410 541 F N 0.559 120.465 119.950 -0.072 0.000 2.561 541 F HA 0.726 5.252 4.527 -0.000 0.000 0.321 541 F C 0.551 176.261 175.800 -0.150 0.000 1.065 541 F CA -0.132 57.786 58.000 -0.137 0.000 0.934 541 F CB 2.310 41.197 39.000 -0.187 0.000 1.215 541 F HN 0.805 nan 8.300 nan 0.000 0.471 542 E N -0.060 120.147 120.200 0.012 0.000 2.445 542 E HA 0.422 4.772 4.350 -0.000 0.000 0.279 542 E C -2.250 174.246 176.600 -0.173 0.000 1.018 542 E CA -1.065 55.312 56.400 -0.039 0.000 0.816 542 E CB 1.652 31.383 29.700 0.051 0.000 1.356 542 E HN 0.521 nan 8.360 nan 0.000 0.462 543 W N 1.686 123.054 121.300 0.113 0.000 2.391 543 W HA 0.503 5.163 4.660 -0.000 0.000 0.311 543 W C -0.333 176.245 176.519 0.099 0.000 1.087 543 W CA -0.600 56.805 57.345 0.100 0.000 1.209 543 W CB 1.991 31.479 29.460 0.047 0.000 1.273 543 W HN 0.494 nan 8.180 nan 0.000 0.482 544 V N 0.616 120.749 119.914 0.366 0.000 2.960 544 V HA 0.814 4.934 4.120 -0.000 0.000 0.315 544 V C 0.462 176.743 176.094 0.311 0.000 1.087 544 V CA -0.611 61.852 62.300 0.271 0.000 0.982 544 V CB 1.427 33.371 31.823 0.200 0.000 1.039 544 V HN 0.715 nan 8.190 nan 0.000 0.437 545 A N 1.555 124.512 122.820 0.227 0.000 1.929 545 A HA 0.070 4.390 4.320 -0.000 0.000 0.216 545 A C 0.994 178.753 177.584 0.291 0.000 1.176 545 A CA 1.680 53.846 52.037 0.215 0.000 0.628 545 A CB -0.546 18.532 19.000 0.129 0.000 0.816 545 A HN 1.087 nan 8.150 nan 0.000 0.444 546 D N -0.926 119.602 120.400 0.214 0.000 2.344 546 D HA 0.293 4.933 4.640 -0.000 0.000 0.239 546 D C 0.932 177.219 176.300 -0.022 0.000 1.064 546 D CA -0.456 53.606 54.000 0.102 0.000 0.829 546 D CB 1.153 41.986 40.800 0.055 0.000 1.129 546 D HN 0.312 nan 8.370 nan 0.000 0.506 547 K N 2.250 122.446 120.400 -0.340 0.000 2.365 547 K HA -0.085 4.235 4.320 -0.000 0.000 0.199 547 K C 0.322 176.783 176.600 -0.232 0.000 1.045 547 K CA 0.367 56.306 56.287 -0.579 0.000 0.962 547 K CB 0.132 31.930 32.500 -1.170 0.000 0.759 547 K HN 0.167 nan 8.250 nan 0.000 0.469 548 D N 2.055 122.372 120.400 -0.138 0.000 2.688 548 D HA 0.048 4.688 4.640 -0.000 0.000 0.228 548 D C -1.219 175.063 176.300 -0.031 0.000 1.116 548 D CA -0.079 53.878 54.000 -0.071 0.000 1.023 548 D CB -0.586 40.184 40.800 -0.051 0.000 1.100 548 D HN 0.227 nan 8.370 nan 0.000 0.487 549 N N 1.399 120.087 118.700 -0.021 0.000 2.397 549 N HA 0.054 4.794 4.740 -0.000 0.000 0.291 549 N C 0.561 176.082 175.510 0.017 0.000 1.065 549 N CA -0.314 52.742 53.050 0.010 0.000 0.884 549 N CB 1.440 39.947 38.487 0.032 0.000 1.551 549 N HN 0.054 nan 8.380 nan 0.000 0.487 550 E N 1.285 121.498 120.200 0.020 0.000 2.219 550 E HA -0.132 4.218 4.350 -0.000 0.000 0.198 550 E C 0.353 176.978 176.600 0.042 0.000 0.998 550 E CA 1.035 57.452 56.400 0.028 0.000 0.818 550 E CB 0.216 29.930 29.700 0.025 0.000 0.741 550 E HN 0.523 nan 8.360 nan 0.000 0.477 551 N N 0.405 119.130 118.700 0.041 0.000 2.398 551 N HA -0.007 4.733 4.740 -0.000 0.000 0.188 551 N C -0.058 175.494 175.510 0.069 0.000 1.122 551 N CA 0.151 53.230 53.050 0.048 0.000 0.866 551 N CB 0.514 39.023 38.487 0.036 0.000 0.970 551 N HN -0.063 nan 8.380 nan 0.000 0.462 552 V N 2.059 122.016 119.914 0.073 0.000 2.585 552 V HA -0.003 4.117 4.120 -0.000 0.000 0.296 552 V C 0.703 176.866 176.094 0.115 0.000 1.035 552 V CA -0.294 62.065 62.300 0.098 0.000 1.084 552 V CB 1.306 33.175 31.823 0.076 0.000 0.953 552 V HN -0.105 nan 8.190 nan 0.000 0.483 553 V N 5.956 125.954 119.914 0.140 0.000 2.521 553 V HA 0.148 4.268 4.120 -0.000 0.000 0.286 553 V C 0.323 176.520 176.094 0.172 0.000 1.034 553 V CA -0.034 62.359 62.300 0.156 0.000 1.045 553 V CB 0.667 32.593 31.823 0.170 0.000 0.974 553 V HN 0.856 nan 8.190 nan 0.000 0.480 554 K N 5.761 126.278 120.400 0.195 0.000 2.358 554 K HA 0.613 4.933 4.320 -0.000 0.000 0.260 554 K C -1.083 175.687 176.600 0.283 0.000 0.956 554 K CA -0.624 55.787 56.287 0.207 0.000 0.834 554 K CB 1.040 33.640 32.500 0.167 0.000 1.102 554 K HN 0.621 nan 8.250 nan 0.000 0.431 555 L N 4.060 125.421 121.223 0.231 0.000 2.325 555 L HA 0.570 4.910 4.340 -0.000 0.000 0.279 555 L C -0.656 176.286 176.870 0.119 0.000 1.054 555 L CA -1.287 53.700 54.840 0.246 0.000 0.804 555 L CB 1.704 43.921 42.059 0.264 0.000 1.200 555 L HN 0.314 nan 8.230 nan 0.000 0.436 556 V N 0.753 120.766 119.914 0.164 0.000 2.638 556 V HA 0.302 4.422 4.120 -0.000 0.000 0.306 556 V C 0.031 176.166 176.094 0.068 0.000 1.052 556 V CA -0.722 61.595 62.300 0.028 0.000 0.885 556 V CB 2.030 33.839 31.823 -0.025 0.000 0.999 556 V HN 0.902 nan 8.190 nan 0.000 0.424 557 S N 2.213 117.911 115.700 -0.003 0.000 2.548 557 S HA 0.397 4.867 4.470 -0.000 0.000 0.277 557 S C -0.214 174.435 174.600 0.081 0.000 1.315 557 S CA -0.696 57.592 58.200 0.146 0.000 1.050 557 S CB 1.061 64.371 63.200 0.182 0.000 0.918 557 S HN 0.881 nan 8.310 nan 0.000 0.497 558 D N 2.004 122.451 120.400 0.079 0.000 2.440 558 D HA 0.389 5.028 4.640 -0.000 0.000 0.269 558 D C 1.191 177.447 176.300 -0.074 0.000 1.249 558 D CA -0.340 53.649 54.000 -0.017 0.000 1.055 558 D CB 0.011 40.796 40.800 -0.024 0.000 1.104 558 D HN 0.552 nan 8.370 nan 0.000 0.561 559 A N -1.198 121.521 122.820 -0.168 0.000 2.209 559 A HA -0.091 4.229 4.320 -0.000 0.000 0.212 559 A C 1.481 179.015 177.584 -0.084 0.000 1.158 559 A CA 0.691 52.599 52.037 -0.214 0.000 0.742 559 A CB -0.461 18.270 19.000 -0.449 0.000 0.790 559 A HN 0.412 nan 8.150 nan 0.000 0.472 560 Q N -1.177 118.573 119.800 -0.082 0.000 2.246 560 Q HA 0.216 4.556 4.340 -0.000 0.000 0.202 560 Q C 1.097 177.064 176.000 -0.056 0.000 0.883 560 Q CA 0.571 56.331 55.803 -0.072 0.000 0.952 560 Q CB 0.124 28.788 28.738 -0.123 0.000 1.078 560 Q HN 0.873 nan 8.270 nan 0.000 0.493 561 G N 1.789 110.585 108.800 -0.006 0.000 2.162 561 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.260 561 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.260 561 G C 0.148 175.132 174.900 0.139 0.000 0.976 561 G CA 0.114 45.260 45.100 0.075 0.000 0.655 561 G HN 0.300 nan 8.290 nan 0.000 0.533 562 R N -0.253 120.251 120.500 0.007 0.000 2.438 562 R HA 0.591 4.931 4.340 -0.000 0.000 0.287 562 R C 0.090 176.571 176.300 0.302 0.000 1.077 562 R CA 0.417 56.478 56.100 -0.065 0.000 1.034 562 R CB 0.264 30.234 30.300 -0.550 0.000 0.993 562 R HN 0.583 nan 8.270 nan 0.000 0.459 563 F N -1.185 118.899 119.950 0.223 0.000 2.668 563 F HA 0.515 5.041 4.527 -0.000 0.000 0.309 563 F C -1.112 174.882 175.800 0.324 0.000 1.117 563 F CA -1.270 56.877 58.000 0.245 0.000 0.951 563 F CB 1.470 40.572 39.000 0.170 0.000 1.323 563 F HN 0.579 nan 8.300 nan 0.000 0.451 564 E N 1.490 121.908 120.200 0.363 0.000 2.430 564 E HA 0.734 5.084 4.350 -0.000 0.000 0.279 564 E C -2.246 174.486 176.600 0.220 0.000 1.003 564 E CA -1.146 55.362 56.400 0.180 0.000 0.801 564 E CB 3.027 32.781 29.700 0.090 0.000 1.313 564 E HN 0.792 nan 8.360 nan 0.000 0.459 565 I N 1.175 121.834 120.570 0.149 0.000 2.582 565 I HA 0.523 4.692 4.170 -0.000 0.000 0.292 565 I C -1.182 174.977 176.117 0.069 0.000 1.066 565 I CA -0.050 61.324 61.300 0.123 0.000 1.053 565 I CB 2.269 40.340 38.000 0.119 0.000 1.241 565 I HN 0.811 nan 8.210 nan 0.000 0.421 566 T N 2.281 116.866 114.554 0.050 0.000 2.901 566 T HA 0.734 5.084 4.350 -0.000 0.000 0.293 566 T C 0.351 175.084 174.700 0.055 0.000 1.084 566 T CA -0.225 61.864 62.100 -0.017 0.000 1.008 566 T CB 1.504 70.322 68.868 -0.083 0.000 1.170 566 T HN 1.725 nan 8.240 nan 0.000 0.509 567 G N 0.582 109.400 108.800 0.031 0.000 2.130 567 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.216 567 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.216 567 G C -0.242 174.750 174.900 0.153 0.000 0.999 567 G CA 0.074 45.249 45.100 0.124 0.000 0.686 567 G HN 0.873 nan 8.290 nan 0.000 0.515 568 L N -0.134 121.108 121.223 0.031 0.000 2.358 568 L HA 0.665 5.005 4.340 -0.000 0.000 0.268 568 L C 1.152 178.034 176.870 0.020 0.000 1.032 568 L CA -1.249 53.587 54.840 -0.007 0.000 0.805 568 L CB 1.243 43.237 42.059 -0.108 0.000 1.253 568 L HN -0.018 nan 8.230 nan 0.000 0.452 569 L N 1.349 122.624 121.223 0.087 0.000 2.417 569 L HA 0.340 4.679 4.340 -0.000 0.000 0.268 569 L C 0.689 177.704 176.870 0.243 0.000 1.158 569 L CA -0.395 54.491 54.840 0.077 0.000 0.819 569 L CB 1.207 43.320 42.059 0.090 0.000 1.112 569 L HN 0.731 nan 8.230 nan 0.000 0.458 570 A N 2.029 125.003 122.820 0.256 0.000 2.507 570 A HA 0.530 4.849 4.320 -0.000 0.000 0.235 570 A C 0.576 178.289 177.584 0.215 0.000 1.070 570 A CA 0.802 53.039 52.037 0.333 0.000 0.768 570 A CB 0.014 19.208 19.000 0.324 0.000 1.011 570 A HN 0.960 nan 8.150 nan 0.000 0.502 571 G N -0.515 108.397 108.800 0.187 0.000 2.352 571 G HA2 0.447 4.407 3.960 -0.000 0.000 0.283 571 G HA3 0.447 4.407 3.960 -0.000 0.000 0.283 571 G C -0.754 174.102 174.900 -0.074 0.000 1.308 571 G CA -0.110 44.984 45.100 -0.011 0.000 0.892 571 G HN 1.041 nan 8.290 nan 0.000 0.504 572 T N 0.791 115.157 114.554 -0.313 0.000 2.779 572 T HA 0.726 5.075 4.350 -0.000 0.000 0.280 572 T C -1.155 173.178 174.700 -0.612 0.000 0.987 572 T CA 0.096 61.981 62.100 -0.359 0.000 0.966 572 T CB 0.892 69.597 68.868 -0.272 0.000 0.933 572 T HN 0.425 nan 8.240 nan 0.000 0.442 573 Y N 0.730 120.549 120.300 -0.801 0.000 2.638 573 Y HA 0.633 5.183 4.550 -0.000 0.000 0.339 573 Y C -1.052 174.269 175.900 -0.965 0.000 1.084 573 Y CA -1.374 56.268 58.100 -0.763 0.000 1.068 573 Y CB 1.868 39.741 38.460 -0.979 0.000 1.294 573 Y HN 0.552 nan 8.280 nan 0.000 0.480 574 Y N 0.969 121.300 120.300 0.051 0.000 2.386 574 Y HA 0.451 5.001 4.550 -0.000 0.000 0.334 574 Y C -0.838 175.311 175.900 0.415 0.000 1.002 574 Y CA -0.892 57.339 58.100 0.219 0.000 1.068 574 Y CB 1.446 39.966 38.460 0.101 0.000 1.203 574 Y HN 0.237 nan 8.280 nan 0.000 0.443 575 L N 3.517 125.077 121.223 0.561 0.000 2.331 575 L HA 0.337 4.677 4.340 -0.000 0.000 0.278 575 L C -0.010 177.103 176.870 0.405 0.000 1.106 575 L CA -0.101 54.974 54.840 0.393 0.000 0.824 575 L CB 1.239 43.313 42.059 0.026 0.000 1.142 575 L HN 0.675 nan 8.230 nan 0.000 0.443 576 E N 3.739 124.194 120.200 0.424 0.000 2.165 576 E HA 0.155 4.505 4.350 -0.000 0.000 0.266 576 E C -0.809 175.951 176.600 0.267 0.000 0.889 576 E CA -0.654 55.949 56.400 0.338 0.000 0.756 576 E CB 1.410 31.297 29.700 0.312 0.000 1.131 576 E HN 0.523 nan 8.360 nan 0.000 0.411 577 E N 2.770 123.037 120.200 0.112 0.000 2.324 577 E HA 0.019 4.369 4.350 -0.000 0.000 0.271 577 E C 0.352 176.789 176.600 -0.270 0.000 1.028 577 E CA 0.288 56.424 56.400 -0.441 0.000 0.890 577 E CB 0.757 30.199 29.700 -0.431 0.000 1.004 577 E HN 0.687 nan 8.360 nan 0.000 0.431 578 T N 1.314 115.666 114.554 -0.337 0.000 2.990 578 T HA 0.156 4.506 4.350 -0.000 0.000 0.250 578 T C 0.474 175.054 174.700 -0.199 0.000 1.041 578 T CA -0.241 61.745 62.100 -0.190 0.000 1.010 578 T CB 0.277 69.062 68.868 -0.138 0.000 1.003 578 T HN 0.299 nan 8.240 nan 0.000 0.499 579 K N 2.440 122.666 120.400 -0.290 0.000 2.615 579 K HA 0.230 4.550 4.320 -0.000 0.000 0.249 579 K C -0.563 175.884 176.600 -0.255 0.000 0.977 579 K CA -0.661 55.497 56.287 -0.215 0.000 0.833 579 K CB 1.473 33.869 32.500 -0.173 0.000 1.208 579 K HN 0.245 nan 8.250 nan 0.000 0.443 580 Q N 3.652 123.356 119.800 -0.159 0.000 2.368 580 Q HA 0.350 4.690 4.340 -0.000 0.000 0.237 580 Q C -2.372 173.594 176.000 -0.056 0.000 0.987 580 Q CA -1.715 54.020 55.803 -0.113 0.000 0.896 580 Q CB 0.339 29.071 28.738 -0.011 0.000 1.241 580 Q HN 0.284 nan 8.270 nan 0.000 0.485 581 P HA 0.063 nan 4.420 nan 0.000 0.269 581 P C -0.847 176.547 177.300 0.157 0.000 1.209 581 P CA 0.122 63.244 63.100 0.037 0.000 0.776 581 P CB 0.289 31.967 31.700 -0.036 0.000 0.876 582 A N 2.776 125.674 122.820 0.130 0.000 2.584 582 A HA 0.340 4.660 4.320 -0.000 0.000 0.239 582 A C 1.581 179.266 177.584 0.167 0.000 1.043 582 A CA 0.945 53.051 52.037 0.115 0.000 0.756 582 A CB -1.550 17.492 19.000 0.071 0.000 0.963 582 A HN 0.933 nan 8.150 nan 0.000 0.511 583 G N 0.799 109.634 108.800 0.059 0.000 2.176 583 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.253 583 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.253 583 G C -0.015 174.721 174.900 -0.274 0.000 0.979 583 G CA 0.734 45.781 45.100 -0.089 0.000 0.641 583 G HN 0.889 nan 8.290 nan 0.000 0.530 584 Y N 0.370 120.669 120.300 -0.002 0.000 2.602 584 Y HA 0.726 5.275 4.550 -0.000 0.000 0.330 584 Y C 0.753 176.651 175.900 -0.004 0.000 1.114 584 Y CA -0.281 57.821 58.100 0.003 0.000 1.182 584 Y CB 1.594 40.061 38.460 0.012 0.000 1.305 584 Y HN 0.387 nan 8.280 nan 0.000 0.502 585 A N 1.144 124.052 122.820 0.147 0.000 2.286 585 A HA 0.523 4.843 4.320 -0.000 0.000 0.286 585 A C -1.152 176.479 177.584 0.079 0.000 1.097 585 A CA -0.560 51.524 52.037 0.078 0.000 0.821 585 A CB 0.439 19.475 19.000 0.059 0.000 1.076 585 A HN 0.683 nan 8.150 nan 0.000 0.490 586 L N 1.636 122.881 121.223 0.037 0.000 2.410 586 L HA 0.317 4.657 4.340 -0.000 0.000 0.273 586 L C -0.065 176.823 176.870 0.029 0.000 1.152 586 L CA 0.133 54.980 54.840 0.012 0.000 0.855 586 L CB 0.031 42.084 42.059 -0.010 0.000 1.129 586 L HN 0.596 nan 8.230 nan 0.000 0.463 587 L N 4.428 125.669 121.223 0.031 0.000 2.485 587 L HA 0.090 4.430 4.340 -0.000 0.000 0.275 587 L C 1.287 178.191 176.870 0.056 0.000 1.207 587 L CA 0.447 55.324 54.840 0.061 0.000 0.855 587 L CB 0.619 42.735 42.059 0.095 0.000 1.114 587 L HN 0.884 nan 8.230 nan 0.000 0.485 588 T N -2.989 111.602 114.554 0.062 0.000 3.040 588 T HA 0.157 4.507 4.350 -0.000 0.000 0.250 588 T C 0.632 175.370 174.700 0.064 0.000 1.058 588 T CA -0.224 61.908 62.100 0.053 0.000 0.988 588 T CB 0.333 69.227 68.868 0.044 0.000 0.993 588 T HN 0.386 nan 8.240 nan 0.000 0.519 589 S N 0.587 116.337 115.700 0.083 0.000 2.568 589 S HA 0.596 5.065 4.470 -0.000 0.000 0.293 589 S C -0.310 174.372 174.600 0.137 0.000 1.089 589 S CA -0.985 57.272 58.200 0.096 0.000 0.945 589 S CB 2.047 65.303 63.200 0.093 0.000 1.077 589 S HN 0.293 nan 8.310 nan 0.000 0.485 590 R N 1.175 121.769 120.500 0.156 0.000 2.615 590 R HA 0.299 4.639 4.340 -0.000 0.000 0.270 590 R C -0.135 176.326 176.300 0.269 0.000 1.081 590 R CA -0.371 55.868 56.100 0.232 0.000 1.154 590 R CB 0.438 30.885 30.300 0.245 0.000 1.063 590 R HN 0.537 nan 8.270 nan 0.000 0.519 591 Q N 2.061 122.040 119.800 0.298 0.000 2.348 591 Q HA 0.144 4.484 4.340 -0.000 0.000 0.265 591 Q C -1.014 175.166 176.000 0.299 0.000 0.998 591 Q CA -0.538 55.420 55.803 0.259 0.000 0.831 591 Q CB 1.309 30.155 28.738 0.180 0.000 1.251 591 Q HN 0.329 nan 8.270 nan 0.000 0.456 592 K N 4.321 124.837 120.400 0.194 0.000 2.401 592 K HA 0.214 4.534 4.320 -0.000 0.000 0.278 592 K C -1.144 175.513 176.600 0.096 0.000 1.018 592 K CA -0.019 56.187 56.287 -0.135 0.000 0.981 592 K CB 0.329 32.733 32.500 -0.159 0.000 0.933 592 K HN 0.496 nan 8.250 nan 0.000 0.477 593 F N 0.486 120.362 119.950 -0.123 0.000 2.613 593 F HA 0.479 5.006 4.527 -0.000 0.000 0.310 593 F C -1.063 174.745 175.800 0.014 0.000 1.085 593 F CA -1.299 56.709 58.000 0.015 0.000 0.945 593 F CB 1.438 40.548 39.000 0.184 0.000 1.298 593 F HN 0.373 nan 8.300 nan 0.000 0.455 594 E N 1.647 121.909 120.200 0.103 0.000 2.166 594 E HA 0.595 4.945 4.350 -0.000 0.000 0.275 594 E C -1.660 175.021 176.600 0.136 0.000 0.941 594 E CA -0.741 55.681 56.400 0.036 0.000 0.784 594 E CB 1.967 31.670 29.700 0.005 0.000 1.115 594 E HN 0.656 nan 8.360 nan 0.000 0.399 595 V N 4.662 124.674 119.914 0.163 0.000 2.427 595 V HA 0.598 4.718 4.120 -0.000 0.000 0.286 595 V C 0.258 176.414 176.094 0.103 0.000 1.034 595 V CA -0.034 62.363 62.300 0.162 0.000 0.893 595 V CB 1.218 33.167 31.823 0.210 0.000 0.982 595 V HN 0.954 nan 8.190 nan 0.000 0.452 596 T N 1.305 115.828 114.554 -0.052 0.000 2.778 596 T HA 0.642 4.991 4.350 -0.000 0.000 0.293 596 T C 1.016 175.251 174.700 -0.776 0.000 1.144 596 T CA 0.016 61.977 62.100 -0.233 0.000 1.010 596 T CB 1.743 70.513 68.868 -0.164 0.000 1.325 596 T HN 0.649 nan 8.240 nan 0.000 0.515 597 A N 0.505 122.787 122.820 -0.895 0.000 2.024 597 A HA 0.086 4.405 4.320 -0.000 0.000 0.220 597 A C 1.945 179.194 177.584 -0.558 0.000 1.164 597 A CA 2.191 53.565 52.037 -1.105 0.000 0.643 597 A CB -1.318 17.427 19.000 -0.425 0.000 0.806 597 A HN 1.403 nan 8.150 nan 0.000 0.451 598 T N -3.903 110.448 114.554 -0.338 0.000 3.170 598 T HA 0.179 4.529 4.350 -0.000 0.000 0.288 598 T C 1.279 175.898 174.700 -0.136 0.000 0.992 598 T CA 0.697 62.690 62.100 -0.178 0.000 0.909 598 T CB -0.284 68.510 68.868 -0.124 0.000 1.133 598 T HN 0.482 nan 8.240 nan 0.000 0.530 599 S N 0.244 115.853 115.700 -0.151 0.000 2.442 599 S HA -0.120 4.350 4.470 -0.000 0.000 0.236 599 S C 1.599 176.130 174.600 -0.115 0.000 1.007 599 S CA 0.402 58.533 58.200 -0.115 0.000 0.965 599 S CB -0.814 62.340 63.200 -0.076 0.000 0.773 599 S HN 0.581 nan 8.310 nan 0.000 0.504 600 Y N 2.908 123.087 120.300 -0.202 0.000 2.314 600 Y HA 0.024 4.574 4.550 -0.000 0.000 0.294 600 Y C 2.631 178.399 175.900 -0.221 0.000 1.119 600 Y CA 1.180 59.143 58.100 -0.229 0.000 1.179 600 Y CB -0.075 38.287 38.460 -0.163 0.000 1.025 600 Y HN 0.476 nan 8.280 nan 0.000 0.541 601 S N -0.485 115.183 115.700 -0.053 0.000 2.497 601 S HA 0.394 4.864 4.470 -0.000 0.000 0.218 601 S C 1.026 175.556 174.600 -0.116 0.000 1.023 601 S CA -0.020 58.129 58.200 -0.084 0.000 0.913 601 S CB -0.506 62.701 63.200 0.012 0.000 0.800 601 S HN 0.308 nan 8.310 nan 0.000 0.505 602 A N 3.050 125.801 122.820 -0.115 0.000 2.477 602 A HA 0.515 4.835 4.320 -0.000 0.000 0.246 602 A C 0.917 178.435 177.584 -0.111 0.000 1.078 602 A CA 0.066 52.043 52.037 -0.100 0.000 0.770 602 A CB -0.223 18.720 19.000 -0.094 0.000 1.011 602 A HN 0.622 nan 8.150 nan 0.000 0.494 603 T N -0.452 114.051 114.554 -0.084 0.000 2.729 603 T HA 0.524 4.873 4.350 -0.000 0.000 0.298 603 T C 1.225 175.884 174.700 -0.068 0.000 1.013 603 T CA 0.332 62.387 62.100 -0.075 0.000 0.957 603 T CB 0.701 69.536 68.868 -0.055 0.000 1.130 603 T HN 2.396 nan 8.240 nan 0.000 0.526 604 G N 0.113 108.879 108.800 -0.057 0.000 2.143 604 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.248 604 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.248 604 G C 0.559 175.426 174.900 -0.054 0.000 0.991 604 G CA 0.585 45.656 45.100 -0.048 0.000 0.689 604 G HN 0.781 nan 8.290 nan 0.000 0.522 605 Q N -1.025 118.732 119.800 -0.072 0.000 2.384 605 Q HA 0.397 4.737 4.340 -0.000 0.000 0.207 605 Q C 2.050 178.012 176.000 -0.063 0.000 0.904 605 Q CA 0.804 56.558 55.803 -0.081 0.000 0.933 605 Q CB 0.722 29.381 28.738 -0.131 0.000 1.077 605 Q HN 1.435 nan 8.270 nan 0.000 0.522 606 G N 1.356 110.125 108.800 -0.051 0.000 2.284 606 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.201 606 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.201 606 G C -0.085 174.799 174.900 -0.027 0.000 0.998 606 G CA -0.208 44.873 45.100 -0.031 0.000 0.651 606 G HN 0.294 nan 8.290 nan 0.000 0.489 607 I N 0.788 121.335 120.570 -0.039 0.000 2.841 607 I HA 0.446 4.615 4.170 -0.000 0.000 0.298 607 I C -0.980 175.120 176.117 -0.029 0.000 1.304 607 I CA -0.911 60.373 61.300 -0.026 0.000 1.019 607 I CB 1.892 39.883 38.000 -0.016 0.000 1.282 607 I HN 0.109 nan 8.210 nan 0.000 0.432 608 E N 4.722 124.912 120.200 -0.016 0.000 2.324 608 E HA -0.011 4.339 4.350 -0.000 0.000 0.271 608 E C -0.342 176.274 176.600 0.026 0.000 1.028 608 E CA 0.117 56.514 56.400 -0.005 0.000 0.890 608 E CB 0.913 30.608 29.700 -0.009 0.000 1.004 608 E HN 0.478 nan 8.360 nan 0.000 0.431 609 Y N 3.113 123.335 120.300 -0.130 0.000 2.128 609 Y HA -0.171 4.379 4.550 -0.000 0.000 0.284 609 Y C 0.763 176.609 175.900 -0.090 0.000 1.154 609 Y CA 1.306 59.320 58.100 -0.143 0.000 1.149 609 Y CB 0.387 38.733 38.460 -0.191 0.000 0.976 609 Y HN 0.287 nan 8.280 nan 0.000 0.505 610 T N 1.854 116.394 114.554 -0.023 0.000 2.770 610 T HA 0.640 4.990 4.350 -0.000 0.000 0.283 610 T C -0.460 174.214 174.700 -0.043 0.000 0.988 610 T CA -0.271 61.774 62.100 -0.092 0.000 0.957 610 T CB 1.024 69.855 68.868 -0.063 0.000 0.930 610 T HN 0.412 nan 8.240 nan 0.000 0.443 611 A N 2.167 124.958 122.820 -0.048 0.000 2.580 611 A HA 0.468 4.788 4.320 -0.000 0.000 0.244 611 A C 1.606 179.180 177.584 -0.017 0.000 1.045 611 A CA 0.675 52.696 52.037 -0.026 0.000 0.761 611 A CB -0.841 18.146 19.000 -0.022 0.000 0.962 611 A HN 1.693 nan 8.150 nan 0.000 0.512 612 G N 1.300 110.094 108.800 -0.011 0.000 2.175 612 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.244 612 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.244 612 G C 1.306 176.202 174.900 -0.006 0.000 0.982 612 G CA 1.032 46.127 45.100 -0.007 0.000 0.641 612 G HN 2.125 nan 8.290 nan 0.000 0.527 613 S N -0.042 115.654 115.700 -0.007 0.000 2.447 613 S HA 0.324 4.794 4.470 -0.000 0.000 0.233 613 S C 2.524 177.120 174.600 -0.007 0.000 1.006 613 S CA 1.718 59.916 58.200 -0.004 0.000 0.957 613 S CB -0.205 62.996 63.200 0.000 0.000 0.773 613 S HN 2.449 nan 8.310 nan 0.000 0.507 614 G N 0.791 109.585 108.800 -0.009 0.000 2.179 614 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.260 614 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.260 614 G C -0.100 174.790 174.900 -0.017 0.000 0.977 614 G CA 0.369 45.463 45.100 -0.011 0.000 0.641 614 G HN 0.615 nan 8.290 nan 0.000 0.533 615 K N 1.482 121.869 120.400 -0.021 0.000 2.483 615 K HA 0.357 4.677 4.320 -0.000 0.000 0.256 615 K C -0.967 175.608 176.600 -0.042 0.000 0.961 615 K CA -0.521 55.745 56.287 -0.034 0.000 0.873 615 K CB 1.380 33.855 32.500 -0.042 0.000 1.107 615 K HN 0.316 nan 8.250 nan 0.000 0.432 616 D N 3.424 123.796 120.400 -0.047 0.000 2.558 616 D HA -0.026 4.614 4.640 -0.000 0.000 0.221 616 D C -0.245 176.001 176.300 -0.090 0.000 1.143 616 D CA -0.336 53.631 54.000 -0.055 0.000 1.010 616 D CB 0.322 41.096 40.800 -0.044 0.000 1.068 616 D HN 0.456 nan 8.370 nan 0.000 0.511 617 D N -0.181 120.148 120.400 -0.119 0.000 2.491 617 D HA 0.315 4.955 4.640 -0.000 0.000 0.228 617 D C 0.061 176.184 176.300 -0.295 0.000 1.183 617 D CA -0.711 53.168 54.000 -0.201 0.000 0.827 617 D CB 0.231 40.894 40.800 -0.229 0.000 0.989 617 D HN 0.335 nan 8.370 nan 0.000 0.494 618 A N -0.567 122.118 122.820 -0.224 0.000 2.527 618 A HA 0.715 5.035 4.320 -0.000 0.000 0.293 618 A C -0.458 176.992 177.584 -0.224 0.000 1.117 618 A CA -0.710 51.153 52.037 -0.291 0.000 0.723 618 A CB 1.475 20.383 19.000 -0.154 0.000 1.313 618 A HN 0.016 nan 8.150 nan 0.000 0.411 619 T N 1.879 116.261 114.554 -0.288 0.000 2.795 619 T HA 0.346 4.696 4.350 -0.000 0.000 0.282 619 T C -0.082 174.609 174.700 -0.015 0.000 0.980 619 T CA -0.351 61.675 62.100 -0.124 0.000 1.012 619 T CB 0.700 69.508 68.868 -0.100 0.000 0.936 619 T HN 0.518 nan 8.240 nan 0.000 0.457 620 K N 1.977 122.384 120.400 0.011 0.000 2.401 620 K HA 0.368 4.688 4.320 -0.000 0.000 0.278 620 K C -0.705 175.934 176.600 0.064 0.000 1.018 620 K CA -0.302 56.006 56.287 0.034 0.000 0.981 620 K CB 0.678 33.196 32.500 0.031 0.000 0.933 620 K HN 0.274 nan 8.250 nan 0.000 0.477 621 V N 4.020 123.977 119.914 0.072 0.000 2.376 621 V HA 0.152 4.272 4.120 -0.000 0.000 0.287 621 V C -0.332 175.822 176.094 0.100 0.000 1.015 621 V CA -0.978 61.372 62.300 0.084 0.000 0.834 621 V CB 1.546 33.404 31.823 0.059 0.000 1.001 621 V HN 0.427 nan 8.190 nan 0.000 0.428 622 V N 5.431 125.399 119.914 0.089 0.000 2.406 622 V HA 0.369 4.489 4.120 -0.000 0.000 0.272 622 V C 0.376 176.513 176.094 0.072 0.000 1.043 622 V CA -0.546 61.796 62.300 0.070 0.000 0.915 622 V CB 1.013 32.876 31.823 0.067 0.000 0.988 622 V HN 0.813 nan 8.190 nan 0.000 0.466 623 N N 4.254 122.964 118.700 0.016 0.000 2.489 623 N HA 0.583 5.323 4.740 -0.000 0.000 0.284 623 N C -0.599 174.989 175.510 0.129 0.000 1.158 623 N CA -0.582 52.473 53.050 0.008 0.000 0.965 623 N CB 2.210 40.551 38.487 -0.243 0.000 1.195 623 N HN 0.605 nan 8.380 nan 0.000 0.506 624 K N 0.553 121.102 120.400 0.249 0.000 2.512 624 K HA 0.341 4.661 4.320 -0.000 0.000 0.263 624 K C 0.224 176.985 176.600 0.269 0.000 0.966 624 K CA -0.746 55.700 56.287 0.264 0.000 0.851 624 K CB 2.072 34.657 32.500 0.142 0.000 1.395 624 K HN 0.216 nan 8.250 nan 0.000 0.440 625 K N 0.558 121.033 120.400 0.125 0.000 2.314 625 K HA 0.180 4.500 4.320 -0.000 0.000 0.198 625 K C 0.328 176.940 176.600 0.020 0.000 1.045 625 K CA 0.608 56.896 56.287 0.002 0.000 0.988 625 K CB 0.350 32.792 32.500 -0.096 0.000 0.783 625 K HN 0.357 nan 8.250 nan 0.000 0.484 626 I N 2.708 123.302 120.570 0.041 0.000 2.411 626 I HA 0.116 4.285 4.170 -0.000 0.000 0.284 626 I C 0.474 176.618 176.117 0.046 0.000 1.012 626 I CA -0.662 60.657 61.300 0.033 0.000 1.119 626 I CB 0.895 38.910 38.000 0.024 0.000 1.261 626 I HN -0.031 nan 8.210 nan 0.000 0.448 627 T N 0.000 114.580 114.554 0.044 0.000 3.816 627 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 627 T CA 0.000 62.128 62.100 0.047 0.000 1.349 627 T CB 0.000 68.898 68.868 0.050 0.000 0.612 627 T HN 0.000 nan 8.240 nan 0.000 0.658