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 3kcz_1_A DATA FIRST_RESID 224 DATA SEQUENCE LGTENLYFQS MDLRVQELIK LICNVQAMEE MMMEMKYNTK KAPLGKLTVA DATA SEQUENCE QIKAGYQSLK KIEDCIRAGQ HGRALMEACN EFYTRIPHDF GLRTPPLIRT DATA SEQUENCE QKELSEKIQL LEALGDIEIA IKLVKTELQS PEHPLDQHYR NLHCALRPLD DATA SEQUENCE HESYEFKVIS QYLQSTHAPT HSDYTMTLLD LFEVEKDGEK EAFREDLHNR DATA SEQUENCE MLLWHGSRMS NWVGILSHGL RIAHPEAPIT GYMFGKGIYF ADMSSKSANY DATA SEQUENCE CFASRLKNTG LLLLSEVALG QCNELLEANP KAEGLLQGKH STKGLGKMAP DATA SEQUENCE SSAHFVTLNG STVPLGPASD TGILXXXGYT LNYNEYIVYN PNQVRMRYLL DATA SEQUENCE KVQFNF 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 224 L HA 0.000 nan 4.340 nan 0.000 0.249 224 L C 0.000 176.897 176.870 0.045 0.000 1.165 224 L CA 0.000 54.858 54.840 0.030 0.000 0.813 224 L CB 0.000 42.067 42.059 0.013 0.000 0.961 225 G N 0.774 109.598 108.800 0.039 0.000 2.418 225 G HA2 -0.265 3.698 3.960 0.006 0.000 0.217 225 G HA3 -0.265 3.698 3.960 0.006 0.000 0.217 225 G C 1.559 176.505 174.900 0.077 0.000 1.158 225 G CA 1.988 47.113 45.100 0.041 0.000 0.771 225 G HN 0.427 nan 8.290 nan 0.000 0.545 226 T N -0.524 114.093 114.554 0.103 0.000 2.737 226 T HA -0.053 4.300 4.350 0.006 0.000 0.265 226 T C 2.038 176.906 174.700 0.280 0.000 1.038 226 T CA 1.664 63.875 62.100 0.184 0.000 1.144 226 T CB -0.251 68.728 68.868 0.184 0.000 0.866 226 T HN 0.214 nan 8.240 nan 0.000 0.434 227 E N 1.840 122.169 120.200 0.214 0.000 2.171 227 E HA -0.181 4.173 4.350 0.006 0.000 0.197 227 E C 2.237 179.040 176.600 0.338 0.000 0.997 227 E CA 1.140 57.712 56.400 0.285 0.000 0.810 227 E CB -0.700 29.093 29.700 0.155 0.000 0.738 227 E HN 0.782 nan 8.360 nan 0.000 0.467 228 N N 0.991 119.806 118.700 0.191 0.000 2.120 228 N HA -0.150 4.593 4.740 0.006 0.000 0.188 228 N C 2.051 177.651 175.510 0.150 0.000 1.024 228 N CA 0.789 53.923 53.050 0.140 0.000 0.852 228 N CB -0.114 38.408 38.487 0.058 0.000 1.003 228 N HN 0.171 nan 8.380 nan 0.000 0.424 229 L N -0.191 121.105 121.223 0.122 0.000 2.056 229 L HA -0.150 4.193 4.340 0.006 0.000 0.207 229 L C 2.214 179.066 176.870 -0.030 0.000 1.078 229 L CA 1.108 55.957 54.840 0.014 0.000 0.749 229 L CB -0.541 41.479 42.059 -0.064 0.000 0.901 229 L HN 0.189 nan 8.230 nan 0.000 0.433 230 Y N -1.130 119.177 120.300 0.013 0.000 2.163 230 Y HA -0.218 4.334 4.550 0.004 0.000 0.288 230 Y C 2.183 177.942 175.900 -0.234 0.000 1.136 230 Y CA 1.672 59.696 58.100 -0.127 0.000 1.147 230 Y CB -0.344 38.004 38.460 -0.188 0.000 0.987 230 Y HN 0.011 nan 8.280 nan 0.000 0.509 231 F N -0.301 119.739 119.950 0.150 0.000 2.661 231 F HA -0.052 4.481 4.527 0.010 0.000 0.298 231 F C 0.885 176.709 175.800 0.039 0.000 1.137 231 F CA 0.657 58.706 58.000 0.082 0.000 1.454 231 F CB -0.562 38.478 39.000 0.067 0.000 1.103 231 F HN -0.002 nan 8.300 nan 0.000 0.577 232 Q N 0.535 120.418 119.800 0.139 0.000 2.434 232 Q HA -0.197 4.146 4.340 0.006 0.000 0.299 232 Q C 0.193 176.238 176.000 0.075 0.000 1.286 232 Q CA 0.218 56.062 55.803 0.068 0.000 0.872 232 Q CB -1.876 26.876 28.738 0.023 0.000 1.193 232 Q HN 0.276 nan 8.270 nan 0.000 0.466 233 S N 0.295 116.049 115.700 0.091 0.000 2.596 233 S HA 0.222 4.696 4.470 0.006 0.000 0.260 233 S C 0.586 175.172 174.600 -0.022 0.000 1.336 233 S CA -0.575 57.639 58.200 0.023 0.000 0.993 233 S CB 0.588 63.772 63.200 -0.027 0.000 0.923 233 S HN 0.508 nan 8.310 nan 0.000 0.567 234 M N 2.432 121.990 119.600 -0.070 0.000 2.219 234 M HA -0.114 4.369 4.480 0.006 0.000 0.340 234 M C 0.285 176.531 176.300 -0.091 0.000 1.135 234 M CA 0.450 55.685 55.300 -0.109 0.000 0.976 234 M CB 0.178 32.668 32.600 -0.184 0.000 1.713 234 M HN 0.615 nan 8.290 nan 0.000 0.457 235 D N 4.009 124.365 120.400 -0.073 0.000 2.533 235 D HA -0.064 4.579 4.640 0.006 0.000 0.236 235 D C 0.905 177.183 176.300 -0.036 0.000 1.137 235 D CA 0.243 54.221 54.000 -0.037 0.000 0.867 235 D CB 0.623 41.416 40.800 -0.012 0.000 1.170 235 D HN 0.762 nan 8.370 nan 0.000 0.474 236 L N 3.933 125.144 121.223 -0.021 0.000 2.127 236 L HA -0.206 4.137 4.340 0.006 0.000 0.211 236 L C 2.686 179.567 176.870 0.019 0.000 1.089 236 L CA 1.207 56.038 54.840 -0.015 0.000 0.757 236 L CB -0.229 41.825 42.059 -0.008 0.000 0.899 236 L HN 0.407 nan 8.230 nan 0.000 0.434 237 R N -0.878 119.657 120.500 0.058 0.000 2.075 237 R HA -0.096 4.247 4.340 0.006 0.000 0.232 237 R C 2.231 178.671 176.300 0.234 0.000 1.126 237 R CA 1.060 57.254 56.100 0.156 0.000 0.963 237 R CB -0.440 29.943 30.300 0.139 0.000 0.858 237 R HN 0.139 nan 8.270 nan 0.000 0.435 238 V N 1.232 121.240 119.914 0.156 0.000 2.427 238 V HA -0.252 3.871 4.120 0.006 0.000 0.248 238 V C 2.212 178.244 176.094 -0.103 0.000 1.051 238 V CA 1.697 63.988 62.300 -0.014 0.000 1.048 238 V CB -0.519 31.213 31.823 -0.152 0.000 0.666 238 V HN 0.356 nan 8.190 nan 0.000 0.456 239 Q N -0.486 119.266 119.800 -0.081 0.000 2.096 239 Q HA -0.228 4.116 4.340 0.006 0.000 0.204 239 Q C 2.389 178.373 176.000 -0.028 0.000 0.982 239 Q CA 1.599 57.353 55.803 -0.081 0.000 0.850 239 Q CB -0.181 28.500 28.738 -0.096 0.000 0.901 239 Q HN 0.592 nan 8.270 nan 0.000 0.422 240 E N 0.552 120.756 120.200 0.005 0.000 2.106 240 E HA -0.161 4.193 4.350 0.006 0.000 0.192 240 E C 2.006 178.617 176.600 0.019 0.000 0.984 240 E CA 0.587 57.006 56.400 0.031 0.000 0.806 240 E CB -0.202 29.535 29.700 0.061 0.000 0.750 240 E HN 0.215 nan 8.360 nan 0.000 0.458 241 L N 1.050 122.259 121.223 -0.024 0.000 1.994 241 L HA -0.148 4.195 4.340 0.006 0.000 0.208 241 L C 2.106 178.930 176.870 -0.076 0.000 1.071 241 L CA 1.389 56.156 54.840 -0.123 0.000 0.745 241 L CB -0.491 41.307 42.059 -0.435 0.000 0.892 241 L HN 0.012 nan 8.230 nan 0.000 0.431 242 I N -0.169 120.369 120.570 -0.054 0.000 2.226 242 I HA -0.291 3.882 4.170 0.006 0.000 0.245 242 I C 2.502 178.667 176.117 0.080 0.000 1.100 242 I CA 1.399 62.719 61.300 0.034 0.000 1.374 242 I CB -1.281 36.757 38.000 0.064 0.000 1.057 242 I HN 0.373 nan 8.210 nan 0.000 0.413 243 K N 0.225 120.666 120.400 0.068 0.000 2.063 243 K HA -0.210 4.113 4.320 0.006 0.000 0.208 243 K C 2.098 178.739 176.600 0.068 0.000 1.048 243 K CA 1.199 57.537 56.287 0.084 0.000 0.928 243 K CB -0.327 32.212 32.500 0.066 0.000 0.713 243 K HN 0.117 nan 8.250 nan 0.000 0.442 244 L N 1.797 123.052 121.223 0.053 0.000 1.994 244 L HA -0.139 4.204 4.340 0.006 0.000 0.208 244 L C 2.054 178.967 176.870 0.073 0.000 1.071 244 L CA 1.506 56.381 54.840 0.057 0.000 0.745 244 L CB -0.395 41.694 42.059 0.050 0.000 0.892 244 L HN 0.245 nan 8.230 nan 0.000 0.431 245 I N -3.725 116.890 120.570 0.075 0.000 2.546 245 I HA -0.153 4.021 4.170 0.006 0.000 0.255 245 I C 1.743 177.911 176.117 0.085 0.000 1.163 245 I CA 1.066 62.437 61.300 0.118 0.000 1.457 245 I CB -0.932 37.160 38.000 0.153 0.000 1.092 245 I HN 0.169 nan 8.210 nan 0.000 0.434 246 C N 1.828 121.160 119.300 0.053 0.000 2.626 246 C HA 0.179 4.643 4.460 0.006 0.000 0.266 246 C C 1.224 176.211 174.990 -0.005 0.000 1.317 246 C CA -0.428 58.587 59.018 -0.006 0.000 1.716 246 C CB -2.282 25.421 27.740 -0.061 0.000 1.819 246 C HN 0.493 nan 8.230 nan 0.000 0.578 247 N N 1.354 120.070 118.700 0.027 0.000 2.416 247 N HA 0.030 4.773 4.740 0.006 0.000 0.271 247 N C 0.876 176.391 175.510 0.007 0.000 1.245 247 N CA 0.328 53.393 53.050 0.024 0.000 0.940 247 N CB 0.922 39.431 38.487 0.036 0.000 1.175 247 N HN 0.179 nan 8.380 nan 0.000 0.483 248 V N 3.452 123.364 119.914 -0.004 0.000 2.591 248 V HA -0.178 3.946 4.120 0.006 0.000 0.249 248 V C 2.326 178.413 176.094 -0.012 0.000 1.053 248 V CA 1.254 63.545 62.300 -0.015 0.000 1.068 248 V CB -0.512 31.298 31.823 -0.020 0.000 0.689 248 V HN 0.635 nan 8.190 nan 0.000 0.462 249 Q N 1.470 121.268 119.800 -0.004 0.000 2.181 249 Q HA -0.169 4.174 4.340 0.006 0.000 0.205 249 Q C 2.023 178.020 176.000 -0.006 0.000 0.980 249 Q CA 2.319 58.120 55.803 -0.004 0.000 0.862 249 Q CB -0.526 28.213 28.738 0.002 0.000 0.905 249 Q HN 0.579 nan 8.270 nan 0.000 0.429 250 A N -0.256 122.565 122.820 0.000 0.000 1.968 250 A HA -0.068 4.255 4.320 0.006 0.000 0.217 250 A C 2.054 179.631 177.584 -0.013 0.000 1.169 250 A CA 1.340 53.378 52.037 0.001 0.000 0.638 250 A CB -0.431 18.580 19.000 0.019 0.000 0.812 250 A HN 0.504 nan 8.150 nan 0.000 0.446 251 M N -1.009 118.579 119.600 -0.020 0.000 2.132 251 M HA -0.153 4.330 4.480 0.006 0.000 0.263 251 M C 2.127 178.394 176.300 -0.056 0.000 1.065 251 M CA 1.954 57.228 55.300 -0.043 0.000 1.122 251 M CB -0.309 32.261 32.600 -0.051 0.000 1.365 251 M HN 0.576 nan 8.290 nan 0.000 0.411 252 E N 1.044 121.221 120.200 -0.039 0.000 2.038 252 E HA -0.231 4.123 4.350 0.006 0.000 0.195 252 E C 1.661 178.242 176.600 -0.032 0.000 1.000 252 E CA 1.901 58.282 56.400 -0.031 0.000 0.803 252 E CB -0.031 29.658 29.700 -0.019 0.000 0.750 252 E HN 0.492 nan 8.360 nan 0.000 0.448 253 E N -0.382 119.800 120.200 -0.030 0.000 2.077 253 E HA -0.188 4.166 4.350 0.006 0.000 0.193 253 E C 2.212 178.785 176.600 -0.046 0.000 0.989 253 E CA 1.421 57.801 56.400 -0.033 0.000 0.800 253 E CB -0.153 29.531 29.700 -0.025 0.000 0.746 253 E HN 0.378 nan 8.360 nan 0.000 0.452 254 M N -0.211 119.358 119.600 -0.051 0.000 2.117 254 M HA -0.168 4.315 4.480 0.006 0.000 0.262 254 M C 2.154 178.399 176.300 -0.092 0.000 1.065 254 M CA 1.119 56.377 55.300 -0.070 0.000 1.114 254 M CB -0.034 32.525 32.600 -0.068 0.000 1.361 254 M HN 0.165 nan 8.290 nan 0.000 0.408 255 M N -0.603 118.941 119.600 -0.094 0.000 2.200 255 M HA -0.114 4.369 4.480 0.006 0.000 0.265 255 M C 2.126 178.398 176.300 -0.047 0.000 1.066 255 M CA 1.676 56.913 55.300 -0.105 0.000 1.127 255 M CB -1.016 31.492 32.600 -0.153 0.000 1.379 255 M HN 0.362 nan 8.290 nan 0.000 0.420 256 M N -0.339 119.238 119.600 -0.037 0.000 2.108 256 M HA -0.205 4.278 4.480 0.006 0.000 0.261 256 M C 1.952 178.207 176.300 -0.074 0.000 1.066 256 M CA 1.396 56.665 55.300 -0.052 0.000 1.107 256 M CB -0.511 32.060 32.600 -0.049 0.000 1.356 256 M HN 0.171 nan 8.290 nan 0.000 0.406 257 E N 0.296 120.452 120.200 -0.072 0.000 2.160 257 E HA -0.153 4.200 4.350 0.006 0.000 0.195 257 E C 1.693 178.240 176.600 -0.089 0.000 0.991 257 E CA 1.244 57.598 56.400 -0.077 0.000 0.810 257 E CB -0.202 29.450 29.700 -0.079 0.000 0.742 257 E HN 0.604 nan 8.360 nan 0.000 0.466 258 M N 0.072 119.609 119.600 -0.104 0.000 2.618 258 M HA 0.007 4.490 4.480 0.006 0.000 0.240 258 M C -0.031 176.208 176.300 -0.103 0.000 1.123 258 M CA 0.360 55.596 55.300 -0.108 0.000 1.060 258 M CB 0.344 32.862 32.600 -0.136 0.000 1.535 258 M HN -0.186 nan 8.290 nan 0.000 0.507 259 K N -2.086 118.232 120.400 -0.136 0.000 3.470 259 K HA -0.202 4.121 4.320 0.006 0.000 0.305 259 K C -0.556 175.798 176.600 -0.411 0.000 1.363 259 K CA 0.717 56.860 56.287 -0.240 0.000 0.927 259 K CB -2.742 29.635 32.500 -0.205 0.000 1.355 259 K HN 0.498 nan 8.250 nan 0.000 0.466 260 Y N 2.538 122.563 120.300 -0.458 0.000 2.425 260 Y HA 0.237 4.789 4.550 0.004 0.000 0.331 260 Y C 0.771 176.476 175.900 -0.324 0.000 1.157 260 Y CA -0.512 57.293 58.100 -0.492 0.000 1.372 260 Y CB 0.570 38.811 38.460 -0.365 0.000 1.253 260 Y HN 0.040 nan 8.280 nan 0.000 0.536 261 N N 4.107 122.270 118.700 -0.895 0.000 2.663 261 N HA -0.007 4.737 4.740 0.006 0.000 0.250 261 N C 0.649 175.867 175.510 -0.487 0.000 1.129 261 N CA 0.446 53.163 53.050 -0.556 0.000 0.995 261 N CB 0.334 38.540 38.487 -0.468 0.000 1.324 261 N HN 0.874 nan 8.380 nan 0.000 0.512 262 T N -0.285 114.162 114.554 -0.178 0.000 3.007 262 T HA -0.023 4.331 4.350 0.006 0.000 0.270 262 T C 1.460 176.126 174.700 -0.057 0.000 1.107 262 T CA 0.767 62.864 62.100 -0.005 0.000 1.118 262 T CB 0.205 69.108 68.868 0.058 0.000 0.889 262 T HN 0.129 nan 8.240 nan 0.000 0.506 263 K N 1.678 122.017 120.400 -0.100 0.000 2.044 263 K HA 0.158 4.481 4.320 0.006 0.000 0.204 263 K C 2.234 178.780 176.600 -0.090 0.000 1.049 263 K CA 1.095 57.334 56.287 -0.080 0.000 0.945 263 K CB -0.392 32.061 32.500 -0.079 0.000 0.724 263 K HN 0.426 nan 8.250 nan 0.000 0.440 264 K N 0.335 120.655 120.400 -0.134 0.000 2.155 264 K HA 0.002 4.325 4.320 0.006 0.000 0.203 264 K C -0.049 176.481 176.600 -0.115 0.000 1.052 264 K CA 1.005 57.215 56.287 -0.128 0.000 0.948 264 K CB 0.223 32.624 32.500 -0.164 0.000 0.728 264 K HN 0.071 nan 8.250 nan 0.000 0.448 265 A N 1.965 124.703 122.820 -0.137 0.000 2.943 265 A HA 0.371 4.695 4.320 0.006 0.000 0.327 265 A C -2.763 174.841 177.584 0.033 0.000 1.141 265 A CA -1.476 50.524 52.037 -0.062 0.000 0.773 265 A CB 0.645 19.592 19.000 -0.088 0.000 1.143 265 A HN 0.024 nan 8.150 nan 0.000 0.463 266 P HA 0.089 nan 4.420 nan 0.000 0.266 266 P C 1.102 178.434 177.300 0.055 0.000 1.195 266 P CA -0.087 63.035 63.100 0.037 0.000 0.768 266 P CB 0.625 32.329 31.700 0.007 0.000 0.838 267 L N 2.019 123.269 121.223 0.045 0.000 2.127 267 L HA -0.136 4.207 4.340 0.006 0.000 0.211 267 L C 2.518 179.381 176.870 -0.012 0.000 1.089 267 L CA 1.886 56.725 54.840 -0.002 0.000 0.757 267 L CB -1.211 40.824 42.059 -0.041 0.000 0.899 267 L HN 0.573 nan 8.230 nan 0.000 0.434 268 G N -0.023 108.774 108.800 -0.005 0.000 2.498 268 G HA2 -0.202 3.762 3.960 0.006 0.000 0.219 268 G HA3 -0.202 3.762 3.960 0.006 0.000 0.219 268 G C 1.605 176.504 174.900 -0.001 0.000 1.119 268 G CA 0.474 45.571 45.100 -0.006 0.000 0.766 268 G HN 0.382 nan 8.290 nan 0.000 0.552 269 K N -0.948 119.455 120.400 0.004 0.000 2.355 269 K HA 0.255 4.579 4.320 0.006 0.000 0.198 269 K C 0.254 176.858 176.600 0.007 0.000 1.039 269 K CA -0.648 55.642 56.287 0.006 0.000 1.075 269 K CB 0.503 33.006 32.500 0.005 0.000 0.870 269 K HN 0.214 nan 8.250 nan 0.000 0.540 270 L N 2.892 124.119 121.223 0.006 0.000 2.601 270 L HA -0.031 4.312 4.340 0.006 0.000 0.277 270 L C 0.105 176.971 176.870 -0.006 0.000 1.219 270 L CA 0.995 55.834 54.840 -0.003 0.000 0.915 270 L CB 0.280 42.318 42.059 -0.035 0.000 1.160 270 L HN 0.175 nan 8.230 nan 0.000 0.494 271 T N 1.200 115.754 114.554 -0.000 0.000 2.932 271 T HA 0.433 4.787 4.350 0.006 0.000 0.289 271 T C 1.209 175.917 174.700 0.014 0.000 1.039 271 T CA -0.288 61.817 62.100 0.008 0.000 1.024 271 T CB 1.370 70.246 68.868 0.015 0.000 1.090 271 T HN 0.623 nan 8.240 nan 0.000 0.496 272 V N -0.032 119.899 119.914 0.029 0.000 2.490 272 V HA 0.033 4.156 4.120 0.006 0.000 0.250 272 V C 2.748 178.881 176.094 0.065 0.000 1.061 272 V CA 1.819 64.151 62.300 0.054 0.000 1.064 272 V CB -1.834 30.032 31.823 0.071 0.000 0.670 272 V HN 1.052 nan 8.190 nan 0.000 0.461 273 A N -0.147 122.704 122.820 0.051 0.000 1.898 273 A HA -0.217 4.106 4.320 0.006 0.000 0.216 273 A C 2.229 179.834 177.584 0.035 0.000 1.181 273 A CA 1.932 53.999 52.037 0.051 0.000 0.620 273 A CB -0.628 18.396 19.000 0.040 0.000 0.819 273 A HN 0.655 nan 8.150 nan 0.000 0.442 274 Q N -0.498 119.313 119.800 0.018 0.000 2.096 274 Q HA -0.142 4.201 4.340 0.006 0.000 0.204 274 Q C 1.992 177.982 176.000 -0.017 0.000 0.982 274 Q CA 1.738 57.541 55.803 0.001 0.000 0.850 274 Q CB -0.342 28.394 28.738 -0.003 0.000 0.901 274 Q HN 0.764 nan 8.270 nan 0.000 0.422 275 I N 0.548 121.107 120.570 -0.019 0.000 2.252 275 I HA -0.263 3.910 4.170 0.006 0.000 0.245 275 I C 2.482 178.571 176.117 -0.046 0.000 1.102 275 I CA 1.025 62.284 61.300 -0.068 0.000 1.385 275 I CB -0.272 37.703 38.000 -0.042 0.000 1.064 275 I HN 0.149 nan 8.210 nan 0.000 0.414 276 K N 1.707 122.130 120.400 0.038 0.000 2.097 276 K HA -0.184 4.139 4.320 0.006 0.000 0.206 276 K C 2.209 178.850 176.600 0.067 0.000 1.049 276 K CA 1.485 57.803 56.287 0.052 0.000 0.933 276 K CB -0.109 32.462 32.500 0.120 0.000 0.717 276 K HN 0.274 nan 8.250 nan 0.000 0.442 277 A N 0.960 123.808 122.820 0.047 0.000 1.940 277 A HA -0.088 4.236 4.320 0.006 0.000 0.219 277 A C 2.361 179.980 177.584 0.058 0.000 1.176 277 A CA 1.908 53.974 52.037 0.048 0.000 0.631 277 A CB -1.255 17.761 19.000 0.027 0.000 0.814 277 A HN 0.574 nan 8.150 nan 0.000 0.446 278 G N -1.471 107.339 108.800 0.018 0.000 2.446 278 G HA2 -0.239 3.724 3.960 0.006 0.000 0.217 278 G HA3 -0.239 3.724 3.960 0.006 0.000 0.217 278 G C 1.446 176.425 174.900 0.131 0.000 1.168 278 G CA 1.247 46.383 45.100 0.060 0.000 0.771 278 G HN 0.524 nan 8.290 nan 0.000 0.551 279 Y N 0.928 121.248 120.300 0.032 0.000 2.165 279 Y HA -0.133 4.420 4.550 0.006 0.000 0.286 279 Y C 3.208 179.114 175.900 0.010 0.000 1.155 279 Y CA 1.646 59.736 58.100 -0.016 0.000 1.164 279 Y CB -0.470 37.891 38.460 -0.166 0.000 0.978 279 Y HN 0.273 nan 8.280 nan 0.000 0.513 280 Q N -0.726 119.182 119.800 0.180 0.000 2.096 280 Q HA -0.179 4.165 4.340 0.006 0.000 0.204 280 Q C 2.361 178.419 176.000 0.097 0.000 0.982 280 Q CA 1.932 57.807 55.803 0.119 0.000 0.850 280 Q CB -0.278 28.517 28.738 0.094 0.000 0.901 280 Q HN 0.371 nan 8.270 nan 0.000 0.422 281 S N 0.784 116.555 115.700 0.118 0.000 2.383 281 S HA -0.049 4.424 4.470 0.006 0.000 0.227 281 S C 1.913 176.528 174.600 0.024 0.000 1.026 281 S CA 0.696 58.959 58.200 0.105 0.000 0.981 281 S CB -0.128 63.187 63.200 0.193 0.000 0.818 281 S HN 0.274 nan 8.310 nan 0.000 0.472 282 L N 1.204 122.418 121.223 -0.015 0.000 2.083 282 L HA -0.139 4.205 4.340 0.006 0.000 0.209 282 L C 2.526 179.363 176.870 -0.054 0.000 1.083 282 L CA 1.210 55.956 54.840 -0.156 0.000 0.752 282 L CB -0.433 41.524 42.059 -0.171 0.000 0.899 282 L HN 0.237 nan 8.230 nan 0.000 0.433 283 K N 0.907 121.321 120.400 0.025 0.000 2.097 283 K HA -0.171 4.153 4.320 0.006 0.000 0.206 283 K C 1.952 178.560 176.600 0.013 0.000 1.049 283 K CA 1.535 57.842 56.287 0.034 0.000 0.933 283 K CB -0.050 32.487 32.500 0.061 0.000 0.717 283 K HN 0.109 nan 8.250 nan 0.000 0.442 284 K N 0.056 120.462 120.400 0.011 0.000 2.057 284 K HA -0.054 4.270 4.320 0.006 0.000 0.207 284 K C 2.112 178.704 176.600 -0.013 0.000 1.049 284 K CA 1.673 57.963 56.287 0.005 0.000 0.931 284 K CB -0.232 32.276 32.500 0.012 0.000 0.714 284 K HN 0.153 nan 8.250 nan 0.000 0.440 285 I N 1.167 121.711 120.570 -0.044 0.000 2.179 285 I HA -0.297 3.876 4.170 0.006 0.000 0.242 285 I C 2.638 178.731 176.117 -0.041 0.000 1.088 285 I CA 1.337 62.598 61.300 -0.066 0.000 1.357 285 I CB -0.257 37.655 38.000 -0.146 0.000 1.051 285 I HN 0.278 nan 8.210 nan 0.000 0.409 286 E N 1.104 121.281 120.200 -0.038 0.000 2.085 286 E HA -0.288 4.065 4.350 0.006 0.000 0.194 286 E C 1.669 178.272 176.600 0.004 0.000 0.994 286 E CA 1.814 58.205 56.400 -0.016 0.000 0.801 286 E CB 0.011 29.709 29.700 -0.004 0.000 0.743 286 E HN 0.428 nan 8.360 nan 0.000 0.453 287 D N 0.266 120.669 120.400 0.006 0.000 2.104 287 D HA -0.179 4.464 4.640 0.006 0.000 0.194 287 D C 2.119 178.426 176.300 0.012 0.000 0.994 287 D CA 1.269 55.275 54.000 0.010 0.000 0.830 287 D CB -0.700 40.106 40.800 0.010 0.000 0.959 287 D HN 0.317 nan 8.370 nan 0.000 0.452 288 C N 0.620 119.928 119.300 0.013 0.000 2.413 288 C HA -0.093 4.370 4.460 0.006 0.000 0.276 288 C C 2.917 177.942 174.990 0.059 0.000 1.248 288 C CA 0.061 59.093 59.018 0.022 0.000 1.742 288 C CB -1.008 26.748 27.740 0.027 0.000 2.017 288 C HN 0.332 nan 8.230 nan 0.000 0.481 289 I N 0.290 120.909 120.570 0.081 0.000 2.179 289 I HA -0.215 3.958 4.170 0.006 0.000 0.242 289 I C 2.854 179.047 176.117 0.126 0.000 1.088 289 I CA 1.501 62.893 61.300 0.154 0.000 1.357 289 I CB -0.624 37.411 38.000 0.058 0.000 1.051 289 I HN 0.296 nan 8.210 nan 0.000 0.409 290 R N 1.024 121.557 120.500 0.056 0.000 2.105 290 R HA -0.159 4.184 4.340 0.006 0.000 0.239 290 R C 2.072 178.382 176.300 0.016 0.000 1.135 290 R CA 1.633 57.754 56.100 0.035 0.000 0.967 290 R CB -0.167 30.145 30.300 0.021 0.000 0.861 290 R HN 0.394 nan 8.270 nan 0.000 0.442 291 A N -0.570 122.249 122.820 -0.001 0.000 2.251 291 A HA 0.223 4.546 4.320 0.006 0.000 0.209 291 A C 1.017 178.549 177.584 -0.087 0.000 1.187 291 A CA 0.640 52.658 52.037 -0.032 0.000 0.823 291 A CB 0.091 19.074 19.000 -0.028 0.000 0.846 291 A HN 0.506 nan 8.150 nan 0.000 0.486 292 G N -0.389 108.332 108.800 -0.132 0.000 2.248 292 G HA2 -0.220 3.744 3.960 0.006 0.000 0.263 292 G HA3 -0.220 3.744 3.960 0.006 0.000 0.263 292 G C -0.277 174.274 174.900 -0.581 0.000 1.082 292 G CA 0.193 45.041 45.100 -0.419 0.000 0.863 292 G HN 0.628 nan 8.290 nan 0.000 0.495 293 Q N -0.267 119.309 119.800 -0.374 0.000 2.425 293 Q HA 0.519 4.862 4.340 0.006 0.000 0.254 293 Q C 0.214 176.203 176.000 -0.018 0.000 1.032 293 Q CA -0.828 54.860 55.803 -0.193 0.000 0.798 293 Q CB 0.882 29.580 28.738 -0.067 0.000 1.210 293 Q HN 0.511 nan 8.270 nan 0.000 0.491 294 H N 0.693 119.754 119.070 -0.016 0.000 2.893 294 H HA 0.259 4.819 4.556 0.006 0.000 0.270 294 H C 0.797 176.115 175.328 -0.017 0.000 1.095 294 H CA 0.266 56.303 56.048 -0.019 0.000 1.186 294 H CB 1.045 30.796 29.762 -0.018 0.000 1.562 294 H HN 0.681 nan 8.280 nan 0.000 0.536 295 G N 0.044 108.893 108.800 0.081 0.000 3.374 295 G HA2 0.038 4.002 3.960 0.006 0.000 0.200 295 G HA3 0.038 4.002 3.960 0.006 0.000 0.200 295 G C 1.430 176.346 174.900 0.027 0.000 1.801 295 G CA -0.246 44.880 45.100 0.042 0.000 0.842 295 G HN 0.141 nan 8.290 nan 0.000 0.688 296 R N 0.054 120.562 120.500 0.014 0.000 2.091 296 R HA -0.058 4.285 4.340 0.006 0.000 0.238 296 R C 2.670 178.978 176.300 0.012 0.000 1.136 296 R CA 1.832 57.938 56.100 0.011 0.000 0.959 296 R CB -0.573 29.731 30.300 0.005 0.000 0.856 296 R HN 0.348 nan 8.270 nan 0.000 0.437 297 A N 1.173 123.999 122.820 0.010 0.000 1.877 297 A HA -0.164 4.159 4.320 0.006 0.000 0.216 297 A C 2.059 179.651 177.584 0.013 0.000 1.186 297 A CA 1.167 53.209 52.037 0.008 0.000 0.620 297 A CB -0.598 18.403 19.000 0.001 0.000 0.822 297 A HN 0.373 nan 8.150 nan 0.000 0.443 298 L N 0.461 121.698 121.223 0.024 0.000 2.017 298 L HA -0.194 4.149 4.340 0.006 0.000 0.208 298 L C 2.682 179.559 176.870 0.010 0.000 1.073 298 L CA 2.757 57.611 54.840 0.023 0.000 0.745 298 L CB -0.635 41.457 42.059 0.055 0.000 0.894 298 L HN 0.641 nan 8.230 nan 0.000 0.432 299 M N -1.764 117.847 119.600 0.018 0.000 2.213 299 M HA -0.188 4.295 4.480 0.006 0.000 0.263 299 M C 2.071 178.390 176.300 0.031 0.000 1.062 299 M CA 2.280 57.594 55.300 0.024 0.000 1.105 299 M CB -1.139 31.473 32.600 0.020 0.000 1.385 299 M HN 0.438 nan 8.290 nan 0.000 0.417 300 E N 1.432 121.646 120.200 0.023 0.000 2.051 300 E HA -0.186 4.167 4.350 0.006 0.000 0.192 300 E C 2.093 178.708 176.600 0.023 0.000 0.991 300 E CA 1.633 58.048 56.400 0.025 0.000 0.799 300 E CB -0.163 29.548 29.700 0.018 0.000 0.748 300 E HN 0.622 nan 8.360 nan 0.000 0.449 301 A N 0.451 123.276 122.820 0.009 0.000 1.929 301 A HA -0.116 4.207 4.320 0.006 0.000 0.216 301 A C 2.458 180.025 177.584 -0.027 0.000 1.176 301 A CA 1.171 53.206 52.037 -0.003 0.000 0.628 301 A CB -0.756 18.235 19.000 -0.015 0.000 0.816 301 A HN 0.547 nan 8.150 nan 0.000 0.444 302 C N 0.306 119.576 119.300 -0.050 0.000 2.453 302 C HA -0.116 4.347 4.460 0.006 0.000 0.277 302 C C 2.773 177.716 174.990 -0.078 0.000 1.262 302 C CA 1.238 60.167 59.018 -0.148 0.000 1.718 302 C CB -1.516 26.183 27.740 -0.069 0.000 2.031 302 C HN 0.914 nan 8.230 nan 0.000 0.480 303 N N 1.843 120.610 118.700 0.113 0.000 2.104 303 N HA -0.237 4.507 4.740 0.006 0.000 0.190 303 N C 1.589 177.176 175.510 0.128 0.000 1.024 303 N CA 2.347 55.518 53.050 0.201 0.000 0.853 303 N CB -0.807 37.757 38.487 0.129 0.000 1.008 303 N HN 0.707 nan 8.380 nan 0.000 0.424 304 E N -1.100 119.141 120.200 0.067 0.000 2.106 304 E HA -0.218 4.135 4.350 0.006 0.000 0.192 304 E C 1.742 178.371 176.600 0.049 0.000 0.984 304 E CA 0.800 57.231 56.400 0.052 0.000 0.806 304 E CB -0.381 29.344 29.700 0.043 0.000 0.750 304 E HN 0.464 nan 8.360 nan 0.000 0.458 305 F N 0.860 120.730 119.950 -0.135 0.000 2.095 305 F HA -0.260 4.271 4.527 0.006 0.000 0.298 305 F C 1.712 177.450 175.800 -0.103 0.000 1.104 305 F CA 1.640 59.531 58.000 -0.183 0.000 1.232 305 F CB -0.582 38.203 39.000 -0.359 0.000 0.987 305 F HN 0.060 nan 8.300 nan 0.000 0.475 306 Y N 0.535 120.803 120.300 -0.053 0.000 2.333 306 Y HA -0.137 4.416 4.550 0.004 0.000 0.290 306 Y C 2.672 178.495 175.900 -0.127 0.000 1.144 306 Y CA 1.495 59.511 58.100 -0.141 0.000 1.228 306 Y CB -1.576 36.899 38.460 0.025 0.000 0.985 306 Y HN 0.067 nan 8.280 nan 0.000 0.542 307 T N -0.602 113.980 114.554 0.046 0.000 2.857 307 T HA -0.108 4.245 4.350 0.006 0.000 0.266 307 T C 2.002 176.666 174.700 -0.059 0.000 1.048 307 T CA 1.223 63.323 62.100 0.000 0.000 1.139 307 T CB -0.068 68.809 68.868 0.016 0.000 0.874 307 T HN 0.267 nan 8.240 nan 0.000 0.455 308 R N 0.179 120.615 120.500 -0.106 0.000 2.093 308 R HA 0.125 4.469 4.340 0.006 0.000 0.224 308 R C 0.178 176.377 176.300 -0.169 0.000 1.101 308 R CA 0.732 56.760 56.100 -0.120 0.000 0.979 308 R CB 0.205 30.445 30.300 -0.100 0.000 0.877 308 R HN 0.241 nan 8.270 nan 0.000 0.441 309 I N 2.129 122.512 120.570 -0.312 0.000 2.621 309 I HA 0.282 4.456 4.170 0.006 0.000 0.276 309 I C -2.558 173.481 176.117 -0.131 0.000 1.118 309 I CA -3.324 57.828 61.300 -0.247 0.000 1.159 309 I CB 0.884 38.585 38.000 -0.498 0.000 1.357 309 I HN -0.271 nan 8.210 nan 0.000 0.513 310 P HA 0.108 nan 4.420 nan 0.000 0.264 310 P C -0.566 176.535 177.300 -0.332 0.000 1.193 310 P CA 0.562 63.533 63.100 -0.216 0.000 0.763 310 P CB 0.379 31.894 31.700 -0.309 0.000 0.810 311 H N 0.465 119.311 119.070 -0.374 0.000 2.651 311 H HA 0.438 5.000 4.556 0.009 0.000 0.353 311 H C -0.471 174.495 175.328 -0.602 0.000 1.178 311 H CA -0.342 55.367 56.048 -0.565 0.000 1.224 311 H CB 0.945 30.209 29.762 -0.830 0.000 1.702 311 H HN 0.246 nan 8.280 nan 0.000 0.550 312 D N 1.599 121.667 120.400 -0.553 0.000 2.472 312 D HA 0.126 4.769 4.640 0.006 0.000 0.234 312 D C -0.684 175.358 176.300 -0.431 0.000 1.088 312 D CA -0.291 53.476 54.000 -0.388 0.000 0.882 312 D CB -0.118 40.523 40.800 -0.265 0.000 1.037 312 D HN 0.330 nan 8.370 nan 0.000 0.520 313 F N 1.724 121.621 119.950 -0.089 0.000 2.641 313 F HA 0.321 4.854 4.527 0.010 0.000 0.302 313 F C 1.939 177.693 175.800 -0.076 0.000 1.098 313 F CA 0.047 57.992 58.000 -0.091 0.000 1.318 313 F CB 0.193 39.105 39.000 -0.146 0.000 1.035 313 F HN 0.539 nan 8.300 nan 0.000 0.551 314 G N 1.132 109.961 108.800 0.049 0.000 2.629 314 G HA2 -0.358 3.605 3.960 0.006 0.000 0.313 314 G HA3 -0.358 3.605 3.960 0.006 0.000 0.313 314 G C 0.938 175.855 174.900 0.027 0.000 1.217 314 G CA 0.566 45.678 45.100 0.020 0.000 0.994 314 G HN 0.268 nan 8.290 nan 0.000 0.549 315 L N 1.949 123.183 121.223 0.018 0.000 2.607 315 L HA 0.266 4.609 4.340 0.006 0.000 0.228 315 L C 1.722 178.592 176.870 -0.000 0.000 1.123 315 L CA 0.480 55.323 54.840 0.005 0.000 0.890 315 L CB -0.151 41.906 42.059 -0.003 0.000 1.103 315 L HN 0.609 nan 8.230 nan 0.000 0.468 316 R N -0.966 119.539 120.500 0.008 0.000 2.532 316 R HA 0.342 4.685 4.340 0.006 0.000 0.272 316 R C -0.274 175.980 176.300 -0.076 0.000 1.032 316 R CA -0.580 55.502 56.100 -0.030 0.000 1.089 316 R CB 0.201 30.481 30.300 -0.033 0.000 1.098 316 R HN -0.201 nan 8.270 nan 0.000 0.526 317 T N 3.888 118.378 114.554 -0.107 0.000 2.831 317 T HA 0.076 4.430 4.350 0.006 0.000 0.291 317 T C -2.151 172.371 174.700 -0.298 0.000 0.981 317 T CA -0.406 61.608 62.100 -0.144 0.000 1.174 317 T CB 0.266 69.067 68.868 -0.113 0.000 0.929 317 T HN 0.487 nan 8.240 nan 0.000 0.532 318 P HA 0.131 nan 4.420 nan 0.000 0.262 318 P C -2.135 174.824 177.300 -0.568 0.000 1.199 318 P CA -0.987 61.664 63.100 -0.749 0.000 0.763 318 P CB -0.164 31.233 31.700 -0.505 0.000 0.790 319 P HA 0.137 nan 4.420 nan 0.000 0.278 319 P C -0.244 177.004 177.300 -0.087 0.000 1.238 319 P CA -0.185 62.719 63.100 -0.328 0.000 0.794 319 P CB 0.869 32.368 31.700 -0.335 0.000 0.955 320 L N 2.273 123.463 121.223 -0.054 0.000 2.467 320 L HA 0.175 4.518 4.340 0.006 0.000 0.270 320 L C 0.852 177.702 176.870 -0.032 0.000 1.205 320 L CA -0.108 54.720 54.840 -0.019 0.000 0.828 320 L CB -0.157 41.878 42.059 -0.039 0.000 1.101 320 L HN 0.268 nan 8.230 nan 0.000 0.479 321 I N 2.571 123.104 120.570 -0.061 0.000 2.328 321 I HA 0.275 4.448 4.170 0.006 0.000 0.287 321 I C 0.710 176.764 176.117 -0.106 0.000 1.012 321 I CA 0.091 61.332 61.300 -0.098 0.000 1.195 321 I CB 1.056 38.946 38.000 -0.183 0.000 1.350 321 I HN 0.611 nan 8.210 nan 0.000 0.464 322 R N 1.997 122.433 120.500 -0.105 0.000 2.492 322 R HA 0.138 4.481 4.340 0.006 0.000 0.219 322 R C 0.441 176.663 176.300 -0.129 0.000 0.886 322 R CA 0.242 56.260 56.100 -0.136 0.000 1.003 322 R CB 0.856 31.057 30.300 -0.165 0.000 1.345 322 R HN 0.692 nan 8.270 nan 0.000 0.631 323 T N -2.036 112.458 114.554 -0.101 0.000 2.944 323 T HA 0.119 4.472 4.350 0.006 0.000 0.284 323 T C 0.894 175.548 174.700 -0.077 0.000 1.010 323 T CA -0.790 61.259 62.100 -0.084 0.000 1.025 323 T CB 2.215 71.043 68.868 -0.067 0.000 1.079 323 T HN -0.170 nan 8.240 nan 0.000 0.516 324 Q N 0.792 120.551 119.800 -0.067 0.000 2.112 324 Q HA -0.231 4.112 4.340 0.006 0.000 0.206 324 Q C 2.034 177.989 176.000 -0.075 0.000 0.987 324 Q CA 2.049 57.810 55.803 -0.071 0.000 0.858 324 Q CB -0.337 28.363 28.738 -0.062 0.000 0.905 324 Q HN 0.884 nan 8.270 nan 0.000 0.420 325 K N 0.180 120.546 120.400 -0.057 0.000 2.032 325 K HA -0.183 4.140 4.320 0.006 0.000 0.209 325 K C 1.876 178.446 176.600 -0.049 0.000 1.048 325 K CA 1.770 58.030 56.287 -0.044 0.000 0.927 325 K CB 0.002 32.487 32.500 -0.024 0.000 0.712 325 K HN 0.256 nan 8.250 nan 0.000 0.441 326 E N 0.267 120.434 120.200 -0.055 0.000 2.106 326 E HA -0.181 4.172 4.350 0.006 0.000 0.192 326 E C 1.978 178.526 176.600 -0.086 0.000 0.984 326 E CA 0.776 57.145 56.400 -0.053 0.000 0.806 326 E CB -0.016 29.652 29.700 -0.055 0.000 0.750 326 E HN 0.157 nan 8.360 nan 0.000 0.458 327 L N 0.747 121.903 121.223 -0.113 0.000 2.027 327 L HA -0.157 4.187 4.340 0.006 0.000 0.206 327 L C 2.430 179.217 176.870 -0.139 0.000 1.074 327 L CA 1.678 56.428 54.840 -0.148 0.000 0.745 327 L CB -0.732 41.248 42.059 -0.131 0.000 0.898 327 L HN -0.002 nan 8.230 nan 0.000 0.433 328 S N -0.851 114.771 115.700 -0.131 0.000 2.370 328 S HA -0.254 4.220 4.470 0.006 0.000 0.226 328 S C 1.897 176.440 174.600 -0.096 0.000 1.033 328 S CA 1.738 59.850 58.200 -0.147 0.000 1.011 328 S CB -0.264 62.855 63.200 -0.134 0.000 0.852 328 S HN 0.588 nan 8.310 nan 0.000 0.457 329 E N 0.223 120.384 120.200 -0.064 0.000 2.085 329 E HA -0.133 4.221 4.350 0.006 0.000 0.194 329 E C 2.267 178.854 176.600 -0.021 0.000 0.994 329 E CA 1.082 57.457 56.400 -0.042 0.000 0.801 329 E CB -0.007 29.685 29.700 -0.013 0.000 0.743 329 E HN 0.327 nan 8.360 nan 0.000 0.453 330 K N 0.488 120.872 120.400 -0.027 0.000 2.097 330 K HA -0.081 4.242 4.320 0.006 0.000 0.205 330 K C 2.107 178.696 176.600 -0.017 0.000 1.050 330 K CA 0.782 57.070 56.287 0.002 0.000 0.938 330 K CB -0.265 32.101 32.500 -0.223 0.000 0.718 330 K HN 0.206 nan 8.250 nan 0.000 0.442 331 I N 1.477 122.019 120.570 -0.047 0.000 2.226 331 I HA -0.302 3.871 4.170 0.006 0.000 0.245 331 I C 2.472 178.605 176.117 0.027 0.000 1.100 331 I CA 1.295 62.611 61.300 0.027 0.000 1.374 331 I CB -0.175 37.835 38.000 0.016 0.000 1.057 331 I HN 0.204 nan 8.210 nan 0.000 0.413 332 Q N -0.117 119.671 119.800 -0.021 0.000 2.124 332 Q HA -0.232 4.111 4.340 0.006 0.000 0.202 332 Q C 2.236 178.195 176.000 -0.069 0.000 0.977 332 Q CA 1.306 57.087 55.803 -0.037 0.000 0.850 332 Q CB -0.241 28.455 28.738 -0.071 0.000 0.901 332 Q HN 0.386 nan 8.270 nan 0.000 0.429 333 L N 0.663 121.849 121.223 -0.062 0.000 2.017 333 L HA -0.179 4.164 4.340 0.006 0.000 0.208 333 L C 1.877 178.677 176.870 -0.118 0.000 1.073 333 L CA 1.747 56.539 54.840 -0.081 0.000 0.745 333 L CB -0.568 41.501 42.059 0.016 0.000 0.894 333 L HN 0.206 nan 8.230 nan 0.000 0.432 334 L N -0.810 120.344 121.223 -0.115 0.000 2.093 334 L HA -0.176 4.167 4.340 0.006 0.000 0.208 334 L C 2.522 179.332 176.870 -0.101 0.000 1.085 334 L CA 1.306 56.008 54.840 -0.230 0.000 0.755 334 L CB -0.623 41.060 42.059 -0.628 0.000 0.904 334 L HN 0.379 nan 8.230 nan 0.000 0.435 335 E N 0.376 120.588 120.200 0.020 0.000 2.085 335 E HA -0.232 4.122 4.350 0.006 0.000 0.194 335 E C 2.312 178.896 176.600 -0.026 0.000 0.994 335 E CA 1.268 57.712 56.400 0.073 0.000 0.801 335 E CB -0.155 29.605 29.700 0.100 0.000 0.743 335 E HN 0.501 nan 8.360 nan 0.000 0.453 336 A N 1.184 123.954 122.820 -0.084 0.000 1.877 336 A HA -0.155 4.168 4.320 0.006 0.000 0.216 336 A C 2.210 179.701 177.584 -0.154 0.000 1.186 336 A CA 1.035 52.995 52.037 -0.128 0.000 0.620 336 A CB -0.678 18.228 19.000 -0.157 0.000 0.822 336 A HN 0.130 nan 8.150 nan 0.000 0.443 337 L N -0.567 120.539 121.223 -0.196 0.000 2.079 337 L HA -0.170 4.173 4.340 0.006 0.000 0.210 337 L C 2.809 179.594 176.870 -0.143 0.000 1.081 337 L CA 1.123 55.823 54.840 -0.233 0.000 0.752 337 L CB -0.818 41.058 42.059 -0.306 0.000 0.896 337 L HN 0.506 nan 8.230 nan 0.000 0.433 338 G N -0.512 108.236 108.800 -0.086 0.000 2.418 338 G HA2 -0.250 3.713 3.960 0.006 0.000 0.217 338 G HA3 -0.250 3.713 3.960 0.006 0.000 0.217 338 G C 1.170 176.026 174.900 -0.074 0.000 1.158 338 G CA 0.847 45.924 45.100 -0.038 0.000 0.771 338 G HN 0.289 nan 8.290 nan 0.000 0.545 339 D N 0.395 120.743 120.400 -0.086 0.000 2.178 339 D HA -0.018 4.626 4.640 0.006 0.000 0.202 339 D C 2.527 178.774 176.300 -0.088 0.000 0.974 339 D CA 0.296 54.237 54.000 -0.099 0.000 0.841 339 D CB -0.048 40.690 40.800 -0.103 0.000 0.953 339 D HN 0.364 nan 8.370 nan 0.000 0.478 340 I N 0.919 121.429 120.570 -0.100 0.000 2.252 340 I HA -0.189 3.984 4.170 0.006 0.000 0.245 340 I C 2.472 178.544 176.117 -0.077 0.000 1.102 340 I CA 0.828 62.072 61.300 -0.094 0.000 1.385 340 I CB -0.117 37.807 38.000 -0.128 0.000 1.064 340 I HN -0.049 nan 8.210 nan 0.000 0.414 341 E N 1.705 121.858 120.200 -0.078 0.000 2.070 341 E HA -0.252 4.101 4.350 0.006 0.000 0.197 341 E C 2.235 178.812 176.600 -0.037 0.000 1.004 341 E CA 1.774 58.143 56.400 -0.052 0.000 0.805 341 E CB -0.198 29.476 29.700 -0.044 0.000 0.744 341 E HN 0.490 nan 8.360 nan 0.000 0.451 342 I N 0.866 121.403 120.570 -0.054 0.000 2.127 342 I HA -0.319 3.854 4.170 0.006 0.000 0.241 342 I C 2.688 178.803 176.117 -0.003 0.000 1.075 342 I CA 1.346 62.623 61.300 -0.037 0.000 1.334 342 I CB -0.457 37.469 38.000 -0.123 0.000 1.040 342 I HN 0.116 nan 8.210 nan 0.000 0.405 343 A N 0.920 123.727 122.820 -0.022 0.000 1.883 343 A HA -0.206 4.117 4.320 0.006 0.000 0.217 343 A C 2.299 179.859 177.584 -0.040 0.000 1.186 343 A CA 1.686 53.709 52.037 -0.023 0.000 0.624 343 A CB -0.922 18.060 19.000 -0.031 0.000 0.822 343 A HN 0.421 nan 8.150 nan 0.000 0.444 344 I N -0.893 119.655 120.570 -0.036 0.000 2.286 344 I HA -0.266 3.907 4.170 0.006 0.000 0.248 344 I C 2.554 178.660 176.117 -0.018 0.000 1.115 344 I CA 1.586 62.865 61.300 -0.034 0.000 1.392 344 I CB -0.284 37.699 38.000 -0.029 0.000 1.065 344 I HN 0.324 nan 8.210 nan 0.000 0.418 345 K N 0.662 121.062 120.400 -0.001 0.000 2.025 345 K HA -0.162 4.161 4.320 0.006 0.000 0.207 345 K C 2.182 178.798 176.600 0.026 0.000 1.049 345 K CA 1.219 57.517 56.287 0.019 0.000 0.933 345 K CB -0.188 32.334 32.500 0.036 0.000 0.714 345 K HN 0.225 nan 8.250 nan 0.000 0.438 346 L N 1.168 122.406 121.223 0.024 0.000 2.083 346 L HA -0.139 4.204 4.340 0.006 0.000 0.209 346 L C 1.914 178.783 176.870 -0.001 0.000 1.083 346 L CA 1.144 56.004 54.840 0.033 0.000 0.752 346 L CB -0.071 42.013 42.059 0.042 0.000 0.899 346 L HN 0.049 nan 8.230 nan 0.000 0.433 347 V N -3.346 116.513 119.914 -0.093 0.000 3.573 347 V HA 0.037 4.160 4.120 0.006 0.000 0.270 347 V C 0.999 177.093 176.094 -0.000 0.000 1.221 347 V CA -0.115 62.035 62.300 -0.251 0.000 1.163 347 V CB -1.210 30.348 31.823 -0.442 0.000 0.847 347 V HN 0.222 nan 8.190 nan 0.000 0.468 348 K N 2.860 123.282 120.400 0.036 0.000 2.451 348 K HA 0.263 4.586 4.320 0.006 0.000 0.280 348 K C 0.602 177.265 176.600 0.105 0.000 1.020 348 K CA 0.787 57.112 56.287 0.064 0.000 1.008 348 K CB 0.522 33.048 32.500 0.044 0.000 0.917 348 K HN 0.697 nan 8.250 nan 0.000 0.478 349 T N -0.330 114.281 114.554 0.096 0.000 2.918 349 T HA 0.253 4.606 4.350 0.006 0.000 0.286 349 T C -0.131 174.594 174.700 0.043 0.000 1.026 349 T CA -1.072 61.076 62.100 0.080 0.000 1.031 349 T CB 1.439 70.348 68.868 0.069 0.000 1.046 349 T HN 0.409 nan 8.240 nan 0.000 0.479 350 E N 1.623 121.841 120.200 0.031 0.000 2.129 350 E HA 0.220 4.574 4.350 0.006 0.000 0.283 350 E C 0.808 177.412 176.600 0.007 0.000 1.080 350 E CA -0.291 56.120 56.400 0.019 0.000 0.867 350 E CB 0.663 30.374 29.700 0.018 0.000 1.056 350 E HN 0.566 nan 8.360 nan 0.000 0.404 351 L N 2.918 124.144 121.223 0.005 0.000 2.042 351 L HA -0.251 4.092 4.340 0.006 0.000 0.210 351 L C 1.939 178.803 176.870 -0.010 0.000 1.076 351 L CA 1.429 56.266 54.840 -0.005 0.000 0.749 351 L CB -0.244 41.814 42.059 -0.002 0.000 0.893 351 L HN 0.547 nan 8.230 nan 0.000 0.432 352 Q N -0.659 119.139 119.800 -0.003 0.000 2.365 352 Q HA 0.063 4.406 4.340 0.006 0.000 0.203 352 Q C 0.698 176.697 176.000 -0.000 0.000 0.929 352 Q CA -0.216 55.586 55.803 -0.002 0.000 0.948 352 Q CB 0.357 29.096 28.738 0.002 0.000 1.043 352 Q HN 0.295 nan 8.270 nan 0.000 0.505 353 S N 1.495 117.194 115.700 -0.002 0.000 2.564 353 S HA 0.109 4.582 4.470 0.006 0.000 0.278 353 S C -1.372 173.228 174.600 -0.001 0.000 1.333 353 S CA -1.371 56.831 58.200 0.002 0.000 1.048 353 S CB 0.729 63.931 63.200 0.004 0.000 0.900 353 S HN 0.104 nan 8.310 nan 0.000 0.505 354 P HA 0.080 nan 4.420 nan 0.000 0.231 354 P C -0.067 177.247 177.300 0.024 0.000 1.168 354 P CA 0.327 63.438 63.100 0.018 0.000 0.779 354 P CB 0.026 31.743 31.700 0.029 0.000 0.844 355 E N 0.674 120.889 120.200 0.024 0.000 2.376 355 E HA -0.026 4.327 4.350 0.006 0.000 0.266 355 E C 0.360 176.977 176.600 0.029 0.000 1.009 355 E CA -0.252 56.173 56.400 0.041 0.000 0.902 355 E CB 0.200 29.921 29.700 0.035 0.000 0.972 355 E HN 0.235 nan 8.360 nan 0.000 0.439 356 H N 4.644 123.695 119.070 -0.031 0.000 3.064 356 H HA -0.049 4.508 4.556 0.002 0.000 0.329 356 H C -1.763 173.496 175.328 -0.116 0.000 1.020 356 H CA -0.950 55.060 56.048 -0.064 0.000 1.402 356 H CB 0.970 30.696 29.762 -0.060 0.000 1.379 356 H HN 0.387 nan 8.280 nan 0.000 0.594 357 P HA -0.168 nan 4.420 nan 0.000 0.216 357 P C 1.806 178.816 177.300 -0.483 0.000 1.150 357 P CA 1.230 64.155 63.100 -0.292 0.000 0.843 357 P CB 0.178 31.712 31.700 -0.276 0.000 0.787 358 L N -0.741 120.470 121.223 -0.020 0.000 2.083 358 L HA -0.185 4.158 4.340 0.006 0.000 0.209 358 L C 2.034 178.887 176.870 -0.027 0.000 1.083 358 L CA 1.495 56.284 54.840 -0.086 0.000 0.752 358 L CB -1.064 40.988 42.059 -0.011 0.000 0.899 358 L HN -0.003 nan 8.230 nan 0.000 0.433 359 D N -0.164 120.253 120.400 0.029 0.000 2.144 359 D HA -0.182 4.461 4.640 0.006 0.000 0.199 359 D C 2.311 178.659 176.300 0.081 0.000 0.984 359 D CA 1.111 55.164 54.000 0.089 0.000 0.834 359 D CB -0.087 40.763 40.800 0.084 0.000 0.955 359 D HN 0.443 nan 8.370 nan 0.000 0.465 360 Q N -0.302 119.498 119.800 -0.001 0.000 2.050 360 Q HA -0.168 4.176 4.340 0.006 0.000 0.202 360 Q C 2.150 178.214 176.000 0.107 0.000 0.980 360 Q CA 1.046 56.860 55.803 0.018 0.000 0.840 360 Q CB -0.140 28.593 28.738 -0.009 0.000 0.898 360 Q HN 0.467 nan 8.270 nan 0.000 0.424 361 H N -0.671 118.449 119.070 0.084 0.000 2.319 361 H HA -0.180 4.381 4.556 0.009 0.000 0.299 361 H C 1.817 177.198 175.328 0.088 0.000 1.092 361 H CA 1.504 57.600 56.048 0.079 0.000 1.302 361 H CB -0.918 28.900 29.762 0.093 0.000 1.373 361 H HN 0.329 nan 8.280 nan 0.000 0.497 362 Y N 1.970 122.327 120.300 0.095 0.000 2.128 362 Y HA -0.235 4.315 4.550 0.001 0.000 0.284 362 Y C 2.886 178.762 175.900 -0.041 0.000 1.154 362 Y CA 1.908 60.022 58.100 0.022 0.000 1.149 362 Y CB -0.342 38.120 38.460 0.003 0.000 0.976 362 Y HN 0.014 nan 8.280 nan 0.000 0.505 363 R N 0.173 120.580 120.500 -0.154 0.000 2.103 363 R HA -0.210 4.134 4.340 0.006 0.000 0.242 363 R C 1.716 177.725 176.300 -0.486 0.000 1.142 363 R CA 1.880 57.785 56.100 -0.325 0.000 0.960 363 R CB -0.342 29.867 30.300 -0.152 0.000 0.858 363 R HN 0.365 nan 8.270 nan 0.000 0.439 364 N N 0.625 119.167 118.700 -0.264 0.000 2.453 364 N HA -0.101 4.642 4.740 0.006 0.000 0.183 364 N C 1.577 176.972 175.510 -0.191 0.000 1.041 364 N CA 0.722 53.635 53.050 -0.229 0.000 0.900 364 N CB -0.060 38.424 38.487 -0.005 0.000 0.961 364 N HN 0.324 nan 8.380 nan 0.000 0.443 365 L N -0.570 120.540 121.223 -0.189 0.000 2.201 365 L HA -0.061 4.282 4.340 0.006 0.000 0.212 365 L C -0.084 176.747 176.870 -0.065 0.000 1.105 365 L CA 0.572 55.367 54.840 -0.076 0.000 0.775 365 L CB -0.654 41.377 42.059 -0.046 0.000 0.913 365 L HN 0.289 nan 8.230 nan 0.000 0.440 366 H N -2.051 116.938 119.070 -0.135 0.000 2.692 366 H HA -0.196 4.364 4.556 0.007 0.000 0.316 366 H C -0.316 174.943 175.328 -0.115 0.000 1.176 366 H CA 0.472 56.444 56.048 -0.128 0.000 1.142 366 H CB -1.393 28.313 29.762 -0.094 0.000 1.475 366 H HN 0.339 nan 8.280 nan 0.000 0.423 367 C N 1.083 120.309 119.300 -0.123 0.000 2.817 367 C HA 0.663 5.126 4.460 0.006 0.000 0.385 367 C C 0.131 175.064 174.990 -0.094 0.000 1.050 367 C CA 0.031 59.012 59.018 -0.061 0.000 1.245 367 C CB -0.136 27.607 27.740 0.006 0.000 1.706 367 C HN 0.766 nan 8.230 nan 0.000 0.488 368 A N 6.037 128.848 122.820 -0.016 0.000 2.440 368 A HA 0.647 4.970 4.320 0.006 0.000 0.251 368 A C -0.692 177.003 177.584 0.184 0.000 1.089 368 A CA 0.188 52.285 52.037 0.101 0.000 0.779 368 A CB 0.197 19.245 19.000 0.079 0.000 1.022 368 A HN 0.929 nan 8.150 nan 0.000 0.492 369 L N 3.590 125.010 121.223 0.328 0.000 2.372 369 L HA 0.478 4.821 4.340 0.006 0.000 0.273 369 L C -0.093 176.932 176.870 0.258 0.000 0.989 369 L CA -0.205 54.779 54.840 0.241 0.000 0.841 369 L CB 1.639 43.780 42.059 0.138 0.000 1.225 369 L HN 0.768 nan 8.230 nan 0.000 0.414 370 R N 3.644 124.310 120.500 0.277 0.000 2.409 370 R HA 0.456 4.800 4.340 0.006 0.000 0.313 370 R C -2.647 173.788 176.300 0.225 0.000 0.953 370 R CA -1.932 54.301 56.100 0.222 0.000 0.849 370 R CB 1.865 32.248 30.300 0.139 0.000 1.171 370 R HN 0.219 nan 8.270 nan 0.000 0.458 371 P HA 0.045 nan 4.420 nan 0.000 0.268 371 P C -0.503 176.770 177.300 -0.044 0.000 1.205 371 P CA 0.063 63.093 63.100 -0.117 0.000 0.771 371 P CB 0.734 32.359 31.700 -0.123 0.000 0.858 372 L N 2.104 123.296 121.223 -0.053 0.000 2.344 372 L HA 0.364 4.707 4.340 0.006 0.000 0.272 372 L C 0.816 177.724 176.870 0.063 0.000 1.035 372 L CA -0.903 53.967 54.840 0.050 0.000 0.807 372 L CB 0.979 43.110 42.059 0.120 0.000 1.237 372 L HN 0.303 nan 8.230 nan 0.000 0.442 373 D N 0.547 120.972 120.400 0.042 0.000 2.383 373 D HA 0.002 4.646 4.640 0.006 0.000 0.252 373 D C 1.107 177.369 176.300 -0.062 0.000 1.166 373 D CA 0.256 54.250 54.000 -0.009 0.000 0.879 373 D CB 0.680 41.472 40.800 -0.013 0.000 1.164 373 D HN 0.455 nan 8.370 nan 0.000 0.462 374 H N 2.475 121.249 119.070 -0.492 0.000 2.518 374 H HA -0.046 4.512 4.556 0.004 0.000 0.289 374 H C 0.487 175.438 175.328 -0.628 0.000 1.051 374 H CA 0.568 55.961 56.048 -1.091 0.000 1.280 374 H CB 0.755 29.881 29.762 -1.061 0.000 1.380 374 H HN 0.567 nan 8.280 nan 0.000 0.566 375 E N 1.421 121.520 120.200 -0.168 0.000 2.437 375 E HA 0.020 4.374 4.350 0.006 0.000 0.189 375 E C 0.432 177.036 176.600 0.008 0.000 1.054 375 E CA -0.206 56.155 56.400 -0.066 0.000 0.874 375 E CB 0.443 30.116 29.700 -0.045 0.000 1.011 375 E HN 0.259 nan 8.360 nan 0.000 0.474 376 S N -0.487 115.232 115.700 0.031 0.000 2.610 376 S HA 0.074 4.547 4.470 0.006 0.000 0.273 376 S C 0.819 175.506 174.600 0.146 0.000 1.274 376 S CA -0.806 57.453 58.200 0.099 0.000 1.023 376 S CB 1.066 64.327 63.200 0.101 0.000 0.962 376 S HN 0.232 nan 8.310 nan 0.000 0.523 377 Y N 1.538 121.867 120.300 0.048 0.000 2.114 377 Y HA -0.174 4.380 4.550 0.006 0.000 0.282 377 Y C 2.228 178.143 175.900 0.024 0.000 1.165 377 Y CA 2.367 60.489 58.100 0.036 0.000 1.148 377 Y CB -0.567 37.905 38.460 0.020 0.000 0.972 377 Y HN 0.930 nan 8.280 nan 0.000 0.504 378 E N -0.706 119.463 120.200 -0.052 0.000 2.070 378 E HA -0.293 4.060 4.350 0.006 0.000 0.197 378 E C 2.090 178.541 176.600 -0.248 0.000 1.004 378 E CA 1.681 57.968 56.400 -0.189 0.000 0.805 378 E CB -0.567 29.117 29.700 -0.027 0.000 0.744 378 E HN 0.570 nan 8.360 nan 0.000 0.451 379 F N 1.791 121.603 119.950 -0.231 0.000 2.126 379 F HA -0.239 4.290 4.527 0.004 0.000 0.299 379 F C 2.356 178.016 175.800 -0.234 0.000 1.096 379 F CA 1.470 59.328 58.000 -0.238 0.000 1.255 379 F CB 0.070 38.955 39.000 -0.192 0.000 0.997 379 F HN -0.157 nan 8.300 nan 0.000 0.479 380 K N 0.436 120.838 120.400 0.004 0.000 2.057 380 K HA -0.116 4.207 4.320 0.006 0.000 0.206 380 K C 1.970 178.431 176.600 -0.231 0.000 1.050 380 K CA 1.786 58.033 56.287 -0.067 0.000 0.935 380 K CB -0.686 31.805 32.500 -0.016 0.000 0.715 380 K HN 0.279 nan 8.250 nan 0.000 0.439 381 V N 1.743 121.409 119.914 -0.413 0.000 2.358 381 V HA -0.219 3.905 4.120 0.006 0.000 0.246 381 V C 2.484 178.428 176.094 -0.251 0.000 1.047 381 V CA 1.547 63.616 62.300 -0.384 0.000 1.035 381 V CB -0.281 31.200 31.823 -0.570 0.000 0.658 381 V HN 0.250 nan 8.190 nan 0.000 0.452 382 I N -0.245 120.126 120.570 -0.333 0.000 2.286 382 I HA -0.212 3.962 4.170 0.006 0.000 0.248 382 I C 2.557 178.557 176.117 -0.195 0.000 1.115 382 I CA 1.446 62.584 61.300 -0.269 0.000 1.392 382 I CB -0.349 37.365 38.000 -0.476 0.000 1.065 382 I HN 0.236 nan 8.210 nan 0.000 0.418 383 S N 0.024 115.518 115.700 -0.343 0.000 2.368 383 S HA -0.247 4.227 4.470 0.006 0.000 0.225 383 S C 1.971 176.514 174.600 -0.096 0.000 1.030 383 S CA 1.297 59.333 58.200 -0.274 0.000 0.999 383 S CB -0.264 62.759 63.200 -0.295 0.000 0.844 383 S HN 0.452 nan 8.310 nan 0.000 0.459 384 Q N -0.724 119.039 119.800 -0.062 0.000 2.124 384 Q HA -0.153 4.191 4.340 0.006 0.000 0.202 384 Q C 1.951 178.023 176.000 0.119 0.000 0.977 384 Q CA 1.414 57.222 55.803 0.009 0.000 0.850 384 Q CB -0.241 28.492 28.738 -0.007 0.000 0.901 384 Q HN 0.583 nan 8.270 nan 0.000 0.429 385 Y N 1.028 121.322 120.300 -0.011 0.000 2.145 385 Y HA -0.242 4.312 4.550 0.006 0.000 0.286 385 Y C 1.961 178.018 175.900 0.262 0.000 1.145 385 Y CA 1.112 59.281 58.100 0.115 0.000 1.148 385 Y CB -0.636 37.851 38.460 0.045 0.000 0.981 385 Y HN 0.145 nan 8.280 nan 0.000 0.507 386 L N 0.558 121.926 121.223 0.241 0.000 2.012 386 L HA -0.246 4.097 4.340 0.006 0.000 0.210 386 L C 2.164 178.978 176.870 -0.094 0.000 1.073 386 L CA 2.107 56.915 54.840 -0.053 0.000 0.748 386 L CB -0.904 41.094 42.059 -0.101 0.000 0.891 386 L HN 0.212 nan 8.230 nan 0.000 0.431 387 Q N -0.711 119.077 119.800 -0.021 0.000 2.096 387 Q HA -0.057 4.286 4.340 0.006 0.000 0.197 387 Q C 2.476 178.484 176.000 0.013 0.000 0.964 387 Q CA 1.600 57.392 55.803 -0.018 0.000 0.838 387 Q CB -0.654 28.063 28.738 -0.034 0.000 0.906 387 Q HN 0.758 nan 8.270 nan 0.000 0.444 388 S N 0.452 116.182 115.700 0.050 0.000 2.447 388 S HA -0.078 4.395 4.470 0.006 0.000 0.233 388 S C 1.782 176.433 174.600 0.085 0.000 1.006 388 S CA 1.447 59.683 58.200 0.060 0.000 0.957 388 S CB -0.414 62.834 63.200 0.079 0.000 0.773 388 S HN 0.424 nan 8.310 nan 0.000 0.507 389 T N -1.937 112.682 114.554 0.108 0.000 3.176 389 T HA 0.267 4.620 4.350 0.006 0.000 0.263 389 T C 0.145 174.803 174.700 -0.071 0.000 1.021 389 T CA -0.604 61.540 62.100 0.074 0.000 0.905 389 T CB -0.864 68.141 68.868 0.227 0.000 1.057 389 T HN 0.615 nan 8.240 nan 0.000 0.558 390 H N 1.843 120.810 119.070 -0.171 0.000 3.026 390 H HA 0.531 5.090 4.556 0.006 0.000 0.289 390 H C 0.633 175.829 175.328 -0.220 0.000 1.022 390 H CA -0.345 55.568 56.048 -0.225 0.000 1.477 390 H CB 0.300 29.925 29.762 -0.229 0.000 1.510 390 H HN 0.516 nan 8.280 nan 0.000 0.535 391 A N 6.752 129.522 122.820 -0.084 0.000 2.407 391 A HA 0.137 4.460 4.320 0.006 0.000 0.248 391 A C -1.265 176.249 177.584 -0.118 0.000 1.082 391 A CA -1.160 50.702 52.037 -0.291 0.000 0.785 391 A CB 0.225 18.658 19.000 -0.944 0.000 1.020 391 A HN 0.778 nan 8.150 nan 0.000 0.489 392 P HA -0.138 nan 4.420 nan 0.000 0.218 392 P C 1.221 178.492 177.300 -0.048 0.000 1.149 392 P CA 2.035 65.114 63.100 -0.036 0.000 0.817 392 P CB -0.303 31.406 31.700 0.016 0.000 0.785 393 T N -4.483 110.029 114.554 -0.070 0.000 3.118 393 T HA -0.051 4.302 4.350 0.006 0.000 0.260 393 T C 0.800 175.478 174.700 -0.037 0.000 1.139 393 T CA 0.451 62.515 62.100 -0.060 0.000 1.085 393 T CB -1.303 67.562 68.868 -0.006 0.000 0.934 393 T HN 0.339 nan 8.240 nan 0.000 0.518 394 H N 1.617 120.707 119.070 0.034 0.000 2.498 394 H HA 0.392 4.952 4.556 0.007 0.000 0.239 394 H C 1.220 176.472 175.328 -0.128 0.000 1.586 394 H CA -0.354 55.671 56.048 -0.039 0.000 1.164 394 H CB 0.178 29.867 29.762 -0.122 0.000 1.597 394 H HN 0.413 nan 8.280 nan 0.000 0.516 395 S N -0.507 115.193 115.700 0.001 0.000 2.575 395 S HA -0.119 4.354 4.470 0.006 0.000 0.215 395 S C 1.419 175.985 174.600 -0.056 0.000 0.966 395 S CA -0.048 58.097 58.200 -0.092 0.000 0.911 395 S CB 0.116 63.280 63.200 -0.060 0.000 0.780 395 S HN 0.583 nan 8.310 nan 0.000 0.514 396 D N 0.832 121.254 120.400 0.037 0.000 2.371 396 D HA -0.017 4.626 4.640 0.006 0.000 0.221 396 D C 0.477 176.920 176.300 0.239 0.000 0.986 396 D CA 0.234 54.347 54.000 0.189 0.000 0.899 396 D CB -0.444 40.544 40.800 0.313 0.000 0.902 396 D HN 0.745 nan 8.370 nan 0.000 0.530 397 Y N -1.476 118.821 120.300 -0.005 0.000 2.656 397 Y HA 0.524 5.079 4.550 0.008 0.000 0.334 397 Y C -0.513 175.326 175.900 -0.102 0.000 1.179 397 Y CA -1.319 56.659 58.100 -0.203 0.000 1.050 397 Y CB 0.830 38.917 38.460 -0.623 0.000 1.308 397 Y HN -0.116 nan 8.280 nan 0.000 0.456 398 T N -0.355 114.160 114.554 -0.065 0.000 2.940 398 T HA 0.769 5.122 4.350 0.006 0.000 0.288 398 T C -0.680 174.037 174.700 0.030 0.000 1.045 398 T CA -0.993 61.054 62.100 -0.088 0.000 1.018 398 T CB 1.808 70.576 68.868 -0.166 0.000 1.151 398 T HN 0.773 nan 8.240 nan 0.000 0.529 399 M N 1.184 120.759 119.600 -0.042 0.000 2.465 399 M HA 0.468 4.951 4.480 0.006 0.000 0.316 399 M C -0.962 175.240 176.300 -0.164 0.000 1.121 399 M CA -0.614 54.558 55.300 -0.213 0.000 0.934 399 M CB 2.761 35.170 32.600 -0.319 0.000 1.692 399 M HN 0.712 nan 8.290 nan 0.000 0.444 400 T N 3.030 117.485 114.554 -0.165 0.000 2.809 400 T HA 0.410 4.763 4.350 0.006 0.000 0.284 400 T C -0.950 173.697 174.700 -0.089 0.000 0.992 400 T CA -0.568 61.478 62.100 -0.090 0.000 0.957 400 T CB 1.218 70.064 68.868 -0.037 0.000 0.942 400 T HN 0.426 nan 8.240 nan 0.000 0.439 401 L N 5.192 126.366 121.223 -0.082 0.000 2.407 401 L HA 0.317 4.660 4.340 0.006 0.000 0.282 401 L C 0.801 177.692 176.870 0.035 0.000 1.110 401 L CA 0.130 54.919 54.840 -0.085 0.000 0.863 401 L CB -0.385 41.542 42.059 -0.219 0.000 1.207 401 L HN 0.737 nan 8.230 nan 0.000 0.454 402 L N 2.854 124.112 121.223 0.057 0.000 2.127 402 L HA 0.177 4.520 4.340 0.006 0.000 0.203 402 L C 0.376 177.379 176.870 0.223 0.000 1.080 402 L CA 0.660 55.582 54.840 0.136 0.000 0.768 402 L CB -0.071 42.055 42.059 0.113 0.000 0.924 402 L HN 0.647 nan 8.230 nan 0.000 0.444 403 D N -1.829 118.669 120.400 0.164 0.000 2.671 403 D HA 0.487 5.131 4.640 0.006 0.000 0.273 403 D C -1.866 174.447 176.300 0.021 0.000 1.264 403 D CA -0.450 53.645 54.000 0.158 0.000 0.788 403 D CB 2.453 43.324 40.800 0.118 0.000 1.324 403 D HN -0.274 nan 8.370 nan 0.000 0.424 404 L N 1.603 122.736 121.223 -0.151 0.000 2.464 404 L HA 0.656 5.000 4.340 0.006 0.000 0.266 404 L C -1.833 174.848 176.870 -0.315 0.000 0.965 404 L CA -0.345 54.434 54.840 -0.101 0.000 0.833 404 L CB 1.359 43.402 42.059 -0.027 0.000 1.296 404 L HN 0.302 nan 8.230 nan 0.000 0.405 405 F N 2.326 122.355 119.950 0.132 0.000 2.520 405 F HA 0.492 5.026 4.527 0.011 0.000 0.322 405 F C 0.226 176.123 175.800 0.161 0.000 1.103 405 F CA -0.638 57.438 58.000 0.127 0.000 0.926 405 F CB 1.858 40.903 39.000 0.074 0.000 1.154 405 F HN 0.520 nan 8.300 nan 0.000 0.453 406 E N 2.213 122.586 120.200 0.288 0.000 2.338 406 E HA 0.422 4.775 4.350 0.006 0.000 0.272 406 E C -1.464 175.185 176.600 0.080 0.000 1.029 406 E CA -0.346 56.126 56.400 0.120 0.000 0.872 406 E CB 1.074 30.817 29.700 0.072 0.000 1.015 406 E HN 0.451 nan 8.360 nan 0.000 0.417 407 V N 4.473 124.360 119.914 -0.044 0.000 2.417 407 V HA 0.282 4.405 4.120 0.006 0.000 0.291 407 V C -0.330 175.725 176.094 -0.065 0.000 1.024 407 V CA -0.545 61.746 62.300 -0.015 0.000 0.861 407 V CB 1.408 33.227 31.823 -0.007 0.000 0.985 407 V HN 0.807 nan 8.190 nan 0.000 0.436 408 E N 3.479 123.666 120.200 -0.021 0.000 2.518 408 E HA 0.358 4.711 4.350 0.006 0.000 0.240 408 E C -0.666 175.924 176.600 -0.017 0.000 0.996 408 E CA -0.796 55.582 56.400 -0.037 0.000 0.768 408 E CB 0.959 30.643 29.700 -0.027 0.000 1.329 408 E HN 0.577 nan 8.360 nan 0.000 0.408 409 K N 3.239 123.627 120.400 -0.019 0.000 2.349 409 K HA 0.112 4.436 4.320 0.006 0.000 0.288 409 K C -0.858 175.738 176.600 -0.006 0.000 1.058 409 K CA -0.352 55.935 56.287 -0.001 0.000 0.953 409 K CB 0.490 32.997 32.500 0.011 0.000 0.997 409 K HN 0.295 nan 8.250 nan 0.000 0.477 410 D N 3.767 124.169 120.400 0.005 0.000 2.581 410 D HA 0.117 4.760 4.640 0.006 0.000 0.238 410 D C 1.210 177.503 176.300 -0.012 0.000 1.145 410 D CA 1.896 55.896 54.000 -0.000 0.000 0.866 410 D CB 0.398 41.206 40.800 0.013 0.000 1.151 410 D HN 0.772 nan 8.370 nan 0.000 0.500 411 G N 2.696 111.489 108.800 -0.011 0.000 2.258 411 G HA2 -0.340 3.623 3.960 0.006 0.000 0.233 411 G HA3 -0.340 3.623 3.960 0.006 0.000 0.233 411 G C 1.078 175.983 174.900 0.008 0.000 1.006 411 G CA 0.225 45.320 45.100 -0.008 0.000 0.620 411 G HN 0.524 nan 8.290 nan 0.000 0.511 412 E N 0.385 120.587 120.200 0.003 0.000 2.107 412 E HA -0.040 4.313 4.350 0.006 0.000 0.191 412 E C 2.264 178.878 176.600 0.022 0.000 0.982 412 E CA 1.183 57.592 56.400 0.015 0.000 0.809 412 E CB -0.073 29.616 29.700 -0.019 0.000 0.756 412 E HN 0.565 nan 8.360 nan 0.000 0.459 413 K N 1.109 121.502 120.400 -0.012 0.000 2.057 413 K HA -0.198 4.126 4.320 0.006 0.000 0.207 413 K C 1.724 178.360 176.600 0.059 0.000 1.049 413 K CA 1.449 57.730 56.287 -0.009 0.000 0.931 413 K CB 0.178 32.658 32.500 -0.032 0.000 0.714 413 K HN -0.087 nan 8.250 nan 0.000 0.440 414 E N 0.172 120.398 120.200 0.043 0.000 2.107 414 E HA -0.070 4.283 4.350 0.006 0.000 0.191 414 E C 1.691 178.328 176.600 0.061 0.000 0.982 414 E CA 1.198 57.625 56.400 0.045 0.000 0.809 414 E CB -0.113 29.600 29.700 0.022 0.000 0.756 414 E HN 0.425 nan 8.360 nan 0.000 0.459 415 A N 0.384 123.248 122.820 0.073 0.000 2.067 415 A HA 0.004 4.327 4.320 0.006 0.000 0.217 415 A C 0.681 178.330 177.584 0.109 0.000 1.156 415 A CA -0.119 51.961 52.037 0.072 0.000 0.683 415 A CB -0.474 18.564 19.000 0.062 0.000 0.808 415 A HN 0.254 nan 8.150 nan 0.000 0.455 416 F N 1.662 121.597 119.950 -0.026 0.000 2.529 416 F HA 0.246 4.777 4.527 0.006 0.000 0.365 416 F C 0.690 176.467 175.800 -0.038 0.000 1.102 416 F CA -0.868 57.111 58.000 -0.035 0.000 1.271 416 F CB 0.655 39.629 39.000 -0.044 0.000 1.120 416 F HN 0.002 nan 8.300 nan 0.000 0.579 417 R N 5.760 125.793 120.500 -0.777 0.000 4.113 417 R HA -0.014 4.330 4.340 0.006 0.000 0.179 417 R C 1.117 176.950 176.300 -0.779 0.000 1.781 417 R CA 0.210 55.921 56.100 -0.648 0.000 1.402 417 R CB -0.805 29.192 30.300 -0.504 0.000 1.375 417 R HN 0.832 nan 8.270 nan 0.000 0.786 418 E N 0.948 120.895 120.200 -0.422 0.000 2.267 418 E HA -0.199 4.155 4.350 0.006 0.000 0.197 418 E C 1.028 177.553 176.600 -0.125 0.000 0.998 418 E CA 1.407 57.725 56.400 -0.137 0.000 0.830 418 E CB 0.251 29.980 29.700 0.048 0.000 0.751 418 E HN 0.541 nan 8.360 nan 0.000 0.491 419 D N 0.480 120.790 120.400 -0.150 0.000 2.269 419 D HA -0.118 4.526 4.640 0.006 0.000 0.208 419 D C 0.909 177.150 176.300 -0.099 0.000 0.963 419 D CA 0.354 54.296 54.000 -0.097 0.000 0.864 419 D CB -0.175 40.575 40.800 -0.085 0.000 0.936 419 D HN 0.138 nan 8.370 nan 0.000 0.505 420 L N 2.077 123.182 121.223 -0.196 0.000 2.417 420 L HA 0.137 4.480 4.340 0.006 0.000 0.268 420 L C 1.236 178.039 176.870 -0.111 0.000 1.158 420 L CA -0.702 54.008 54.840 -0.216 0.000 0.819 420 L CB 0.735 42.536 42.059 -0.429 0.000 1.112 420 L HN 0.186 nan 8.230 nan 0.000 0.458 421 H N 1.879 120.863 119.070 -0.143 0.000 2.490 421 H HA 0.213 4.772 4.556 0.006 0.000 0.354 421 H C -0.130 175.160 175.328 -0.063 0.000 1.365 421 H CA -0.963 55.040 56.048 -0.075 0.000 1.413 421 H CB 0.205 29.943 29.762 -0.040 0.000 1.631 421 H HN 0.593 nan 8.280 nan 0.000 0.607 422 N N -0.345 118.349 118.700 -0.011 0.000 2.727 422 N HA -0.211 4.532 4.740 0.006 0.000 0.251 422 N C -0.296 175.149 175.510 -0.108 0.000 1.040 422 N CA 0.582 53.598 53.050 -0.057 0.000 0.712 422 N CB -0.929 37.510 38.487 -0.081 0.000 0.912 422 N HN 0.641 nan 8.380 nan 0.000 0.545 423 R N 0.714 121.169 120.500 -0.074 0.000 2.248 423 R HA 0.355 4.699 4.340 0.006 0.000 0.328 423 R C -0.037 176.196 176.300 -0.112 0.000 1.067 423 R CA 0.114 56.173 56.100 -0.069 0.000 0.924 423 R CB 0.449 30.756 30.300 0.011 0.000 1.013 423 R HN 0.164 nan 8.270 nan 0.000 0.454 424 M N 4.757 124.243 119.600 -0.189 0.000 2.535 424 M HA 0.281 4.764 4.480 0.006 0.000 0.314 424 M C -1.002 175.125 176.300 -0.287 0.000 1.153 424 M CA -1.268 53.870 55.300 -0.271 0.000 0.924 424 M CB 2.133 34.507 32.600 -0.377 0.000 1.710 424 M HN 0.390 nan 8.290 nan 0.000 0.451 425 L N 4.103 125.154 121.223 -0.286 0.000 2.261 425 L HA 0.545 4.888 4.340 0.006 0.000 0.289 425 L C -1.413 175.310 176.870 -0.245 0.000 1.059 425 L CA 0.262 54.953 54.840 -0.248 0.000 0.816 425 L CB 0.099 42.032 42.059 -0.210 0.000 1.191 425 L HN 0.577 nan 8.230 nan 0.000 0.431 426 L N 3.613 124.675 121.223 -0.268 0.000 2.333 426 L HA 0.517 4.860 4.340 0.006 0.000 0.263 426 L C -0.968 175.865 176.870 -0.061 0.000 1.014 426 L CA -0.838 53.887 54.840 -0.193 0.000 0.820 426 L CB 1.746 43.682 42.059 -0.204 0.000 1.352 426 L HN 0.518 nan 8.230 nan 0.000 0.421 427 W N -0.434 121.007 121.300 0.236 0.000 2.303 427 W HA 0.465 5.128 4.660 0.004 0.000 0.334 427 W C -0.142 176.630 176.519 0.421 0.000 1.197 427 W CA 0.099 57.581 57.345 0.229 0.000 1.262 427 W CB 0.650 30.148 29.460 0.064 0.000 1.153 427 W HN 0.388 nan 8.180 nan 0.000 0.596 428 H N 0.054 119.455 119.070 0.551 0.000 3.042 428 H HA 0.486 5.044 4.556 0.004 0.000 0.345 428 H C -0.298 175.273 175.328 0.405 0.000 1.052 428 H CA -0.487 55.776 56.048 0.357 0.000 1.311 428 H CB 0.962 30.863 29.762 0.231 0.000 1.810 428 H HN 0.543 nan 8.280 nan 0.000 0.505 429 G N 2.186 110.955 108.800 -0.051 0.000 2.432 429 G HA2 0.545 4.509 3.960 0.006 0.000 0.331 429 G HA3 0.545 4.509 3.960 0.006 0.000 0.331 429 G C -1.163 173.711 174.900 -0.044 0.000 1.170 429 G CA -0.475 44.720 45.100 0.158 0.000 0.943 429 G HN 0.606 nan 8.290 nan 0.000 0.483 430 S N -0.822 114.946 115.700 0.113 0.000 2.588 430 S HA 0.519 4.992 4.470 0.006 0.000 0.269 430 S C -0.216 174.355 174.600 -0.048 0.000 1.157 430 S CA -0.815 57.303 58.200 -0.137 0.000 0.824 430 S CB 1.208 64.077 63.200 -0.552 0.000 1.126 430 S HN 0.679 nan 8.310 nan 0.000 0.464 431 R N 1.410 121.880 120.500 -0.049 0.000 2.734 431 R HA 0.184 4.527 4.340 0.006 0.000 0.266 431 R C 1.297 177.551 176.300 -0.076 0.000 1.044 431 R CA -0.305 55.801 56.100 0.011 0.000 1.128 431 R CB 0.119 30.405 30.300 -0.024 0.000 1.010 431 R HN 0.579 nan 8.270 nan 0.000 0.461 432 M N 1.160 120.821 119.600 0.103 0.000 2.358 432 M HA -0.124 4.359 4.480 0.006 0.000 0.264 432 M C 1.900 178.277 176.300 0.128 0.000 1.064 432 M CA 1.604 57.054 55.300 0.250 0.000 1.093 432 M CB -0.885 31.842 32.600 0.211 0.000 1.401 432 M HN 0.684 nan 8.290 nan 0.000 0.440 433 S N -0.087 115.605 115.700 -0.013 0.000 2.515 433 S HA -0.035 4.438 4.470 0.006 0.000 0.231 433 S C 1.282 175.823 174.600 -0.097 0.000 0.987 433 S CA 0.784 58.956 58.200 -0.045 0.000 0.936 433 S CB -0.355 62.796 63.200 -0.082 0.000 0.766 433 S HN 0.427 nan 8.310 nan 0.000 0.528 434 N N 0.117 118.674 118.700 -0.238 0.000 2.299 434 N HA 0.196 4.939 4.740 0.006 0.000 0.187 434 N C 0.629 175.977 175.510 -0.269 0.000 1.099 434 N CA 0.236 53.105 53.050 -0.301 0.000 0.867 434 N CB -0.387 37.854 38.487 -0.409 0.000 0.974 434 N HN 0.611 nan 8.380 nan 0.000 0.477 435 W N 0.640 121.974 121.300 0.056 0.000 2.402 435 W HA -0.014 4.643 4.660 -0.004 0.000 0.286 435 W C 1.907 178.460 176.519 0.056 0.000 1.221 435 W CA 0.133 57.517 57.345 0.065 0.000 1.257 435 W CB -0.325 29.173 29.460 0.063 0.000 1.120 435 W HN -0.168 nan 8.180 nan 0.000 0.551 436 V N 0.645 120.692 119.914 0.222 0.000 2.358 436 V HA -0.209 3.914 4.120 0.006 0.000 0.246 436 V C 2.423 178.599 176.094 0.138 0.000 1.047 436 V CA 2.110 64.502 62.300 0.153 0.000 1.035 436 V CB -1.504 30.371 31.823 0.086 0.000 0.658 436 V HN 0.359 nan 8.190 nan 0.000 0.452 437 G N -0.117 108.727 108.800 0.073 0.000 2.446 437 G HA2 -0.231 3.732 3.960 0.006 0.000 0.217 437 G HA3 -0.231 3.732 3.960 0.006 0.000 0.217 437 G C 1.587 176.550 174.900 0.106 0.000 1.168 437 G CA 1.121 46.241 45.100 0.034 0.000 0.771 437 G HN 0.485 nan 8.290 nan 0.000 0.551 438 I N 0.306 120.936 120.570 0.101 0.000 2.202 438 I HA -0.103 4.071 4.170 0.006 0.000 0.242 438 I C 2.673 178.911 176.117 0.201 0.000 1.091 438 I CA 0.713 62.097 61.300 0.140 0.000 1.368 438 I CB -0.158 37.930 38.000 0.146 0.000 1.058 438 I HN 0.118 nan 8.210 nan 0.000 0.410 439 L N 0.119 121.484 121.223 0.236 0.000 2.156 439 L HA -0.143 4.200 4.340 0.006 0.000 0.208 439 L C 2.716 179.677 176.870 0.151 0.000 1.095 439 L CA 1.481 56.434 54.840 0.189 0.000 0.770 439 L CB -0.573 41.596 42.059 0.183 0.000 0.914 439 L HN 0.355 nan 8.230 nan 0.000 0.439 440 S N -1.753 114.060 115.700 0.189 0.000 2.425 440 S HA -0.114 4.359 4.470 0.006 0.000 0.225 440 S C 1.553 176.219 174.600 0.110 0.000 1.024 440 S CA 0.582 58.890 58.200 0.180 0.000 0.951 440 S CB -0.281 63.067 63.200 0.247 0.000 0.796 440 S HN 0.452 nan 8.310 nan 0.000 0.498 441 H N 1.234 120.340 119.070 0.061 0.000 2.827 441 H HA 0.526 5.085 4.556 0.004 0.000 0.269 441 H C 1.226 176.576 175.328 0.038 0.000 1.031 441 H CA 0.087 56.161 56.048 0.042 0.000 1.202 441 H CB 0.517 30.299 29.762 0.033 0.000 1.511 441 H HN 0.654 nan 8.280 nan 0.000 0.517 442 G N 0.499 109.388 108.800 0.149 0.000 2.814 442 G HA2 -0.249 3.714 3.960 0.006 0.000 0.677 442 G HA3 -0.249 3.714 3.960 0.006 0.000 0.677 442 G C -0.499 174.453 174.900 0.086 0.000 1.429 442 G CA -0.569 44.594 45.100 0.105 0.000 0.868 442 G HN 0.241 nan 8.290 nan 0.000 0.553 443 L N 0.395 121.648 121.223 0.050 0.000 2.490 443 L HA 0.414 4.758 4.340 0.006 0.000 0.274 443 L C 1.277 178.150 176.870 0.005 0.000 1.201 443 L CA 0.244 55.069 54.840 -0.026 0.000 0.869 443 L CB 0.378 42.373 42.059 -0.107 0.000 1.123 443 L HN 0.618 nan 8.230 nan 0.000 0.484 444 R N 2.771 123.266 120.500 -0.009 0.000 2.803 444 R HA 0.574 4.918 4.340 0.006 0.000 0.276 444 R C -0.422 175.875 176.300 -0.006 0.000 0.978 444 R CA -0.875 55.230 56.100 0.008 0.000 0.939 444 R CB 2.106 32.416 30.300 0.017 0.000 1.179 444 R HN 0.562 nan 8.270 nan 0.000 0.472 445 I N -0.325 120.240 120.570 -0.009 0.000 2.945 445 I HA 0.471 4.644 4.170 0.006 0.000 0.292 445 I C 0.395 176.477 176.117 -0.058 0.000 1.093 445 I CA -0.613 60.672 61.300 -0.024 0.000 1.336 445 I CB 0.745 38.736 38.000 -0.016 0.000 1.435 445 I HN 0.611 nan 8.210 nan 0.000 0.593 446 A N 2.765 125.509 122.820 -0.127 0.000 2.507 446 A HA -0.007 4.316 4.320 0.006 0.000 0.235 446 A C 0.387 177.871 177.584 -0.166 0.000 1.070 446 A CA -0.067 51.874 52.037 -0.161 0.000 0.768 446 A CB -0.308 18.380 19.000 -0.520 0.000 1.011 446 A HN 0.900 nan 8.150 nan 0.000 0.502 447 H N 3.263 122.169 119.070 -0.273 0.000 3.064 447 H HA -0.008 4.551 4.556 0.005 0.000 0.329 447 H C -1.297 173.829 175.328 -0.337 0.000 1.020 447 H CA -0.465 55.352 56.048 -0.384 0.000 1.402 447 H CB 0.894 30.136 29.762 -0.867 0.000 1.379 447 H HN 0.376 nan 8.280 nan 0.000 0.594 448 P HA -0.146 nan 4.420 nan 0.000 0.218 448 P C 0.748 178.060 177.300 0.020 0.000 1.148 448 P CA 1.193 64.211 63.100 -0.136 0.000 0.822 448 P CB 0.414 32.008 31.700 -0.177 0.000 0.784 449 E N -0.417 119.918 120.200 0.225 0.000 2.481 449 E HA 0.135 4.488 4.350 0.006 0.000 0.195 449 E C 1.036 177.660 176.600 0.041 0.000 1.047 449 E CA -0.057 56.419 56.400 0.127 0.000 0.867 449 E CB -0.229 29.568 29.700 0.162 0.000 0.858 449 E HN 0.177 nan 8.360 nan 0.000 0.513 450 A N 3.282 126.036 122.820 -0.109 0.000 2.498 450 A HA 0.180 4.503 4.320 0.006 0.000 0.239 450 A C -2.220 175.461 177.584 0.163 0.000 1.068 450 A CA -0.937 51.122 52.037 0.037 0.000 0.766 450 A CB -0.301 18.713 19.000 0.023 0.000 1.003 450 A HN -0.138 nan 8.150 nan 0.000 0.497 451 P HA 0.036 nan 4.420 nan 0.000 0.263 451 P C 0.767 178.208 177.300 0.235 0.000 1.195 451 P CA -0.080 63.110 63.100 0.150 0.000 0.762 451 P CB 0.407 32.154 31.700 0.079 0.000 0.799 452 I N 4.020 124.698 120.570 0.181 0.000 2.361 452 I HA -0.214 3.959 4.170 0.006 0.000 0.251 452 I C 1.867 178.130 176.117 0.244 0.000 1.133 452 I CA 1.997 63.437 61.300 0.234 0.000 1.413 452 I CB -0.636 37.441 38.000 0.128 0.000 1.073 452 I HN 0.375 nan 8.210 nan 0.000 0.424 453 T N -2.477 112.145 114.554 0.114 0.000 3.051 453 T HA -0.015 4.338 4.350 0.006 0.000 0.269 453 T C 1.907 176.580 174.700 -0.045 0.000 1.127 453 T CA 0.675 62.798 62.100 0.037 0.000 1.107 453 T CB -1.187 67.683 68.868 0.003 0.000 0.898 453 T HN 0.411 nan 8.240 nan 0.000 0.517 454 G N -0.192 108.542 108.800 -0.110 0.000 2.679 454 G HA2 0.116 4.079 3.960 0.006 0.000 0.212 454 G HA3 0.116 4.079 3.960 0.006 0.000 0.212 454 G C -0.237 174.180 174.900 -0.803 0.000 1.137 454 G CA -0.077 44.725 45.100 -0.496 0.000 0.787 454 G HN 0.638 nan 8.290 nan 0.000 0.534 455 Y N -1.088 119.211 120.300 -0.003 0.000 2.332 455 Y HA 0.384 4.937 4.550 0.004 0.000 0.326 455 Y C 1.029 176.948 175.900 0.032 0.000 0.978 455 Y CA -0.930 57.183 58.100 0.022 0.000 1.205 455 Y CB 1.773 40.315 38.460 0.136 0.000 1.131 455 Y HN -0.046 nan 8.280 nan 0.000 0.462 456 M N 1.711 121.335 119.600 0.039 0.000 2.144 456 M HA -0.165 4.319 4.480 0.006 0.000 0.260 456 M C -0.233 175.796 176.300 -0.453 0.000 1.067 456 M CA 2.281 57.440 55.300 -0.234 0.000 1.095 456 M CB 0.077 32.489 32.600 -0.313 0.000 1.365 456 M HN 0.694 nan 8.290 nan 0.000 0.406 457 F N 0.409 120.605 119.950 0.410 0.000 2.835 457 F HA 0.485 5.015 4.527 0.005 0.000 0.342 457 F C 0.801 176.823 175.800 0.370 0.000 1.202 457 F CA 0.190 58.379 58.000 0.315 0.000 1.240 457 F CB 0.090 39.217 39.000 0.211 0.000 1.005 457 F HN 0.324 nan 8.300 nan 0.000 0.507 458 G N 1.033 110.125 108.800 0.487 0.000 2.725 458 G HA2 -0.235 3.728 3.960 0.006 0.000 0.220 458 G HA3 -0.235 3.728 3.960 0.006 0.000 0.220 458 G C -0.227 174.890 174.900 0.362 0.000 1.357 458 G CA -1.021 44.310 45.100 0.385 0.000 0.866 458 G HN 0.194 nan 8.290 nan 0.000 0.548 459 K N 1.314 121.804 120.400 0.150 0.000 2.333 459 K HA 0.461 4.784 4.320 0.006 0.000 0.241 459 K C 0.882 177.560 176.600 0.130 0.000 1.193 459 K CA 0.423 56.654 56.287 -0.092 0.000 1.142 459 K CB 0.447 32.802 32.500 -0.242 0.000 1.731 459 K HN 0.842 nan 8.250 nan 0.000 0.344 460 G N 0.966 109.827 108.800 0.102 0.000 3.075 460 G HA2 0.579 4.543 3.960 0.006 0.000 0.253 460 G HA3 0.579 4.543 3.960 0.006 0.000 0.253 460 G C -0.599 174.262 174.900 -0.064 0.000 1.353 460 G CA -0.835 44.135 45.100 -0.217 0.000 1.051 460 G HN 0.276 nan 8.290 nan 0.000 0.553 461 I N 0.315 120.783 120.570 -0.170 0.000 2.336 461 I HA 0.282 4.455 4.170 0.006 0.000 0.292 461 I C -1.119 174.843 176.117 -0.259 0.000 0.991 461 I CA -0.534 60.695 61.300 -0.120 0.000 1.227 461 I CB 1.377 39.321 38.000 -0.095 0.000 1.366 461 I HN 0.244 nan 8.210 nan 0.000 0.466 462 Y N 5.952 126.058 120.300 -0.323 0.000 2.342 462 Y HA 0.563 5.117 4.550 0.006 0.000 0.334 462 Y C -0.443 175.254 175.900 -0.338 0.000 1.067 462 Y CA -0.388 57.609 58.100 -0.171 0.000 1.128 462 Y CB 1.099 39.529 38.460 -0.050 0.000 1.200 462 Y HN 0.292 nan 8.280 nan 0.000 0.464 463 F N 0.966 121.122 119.950 0.344 0.000 2.588 463 F HA 0.793 5.323 4.527 0.006 0.000 0.310 463 F C -0.172 175.875 175.800 0.412 0.000 1.082 463 F CA -1.137 57.073 58.000 0.349 0.000 0.929 463 F CB 1.706 40.841 39.000 0.224 0.000 1.254 463 F HN 0.480 nan 8.300 nan 0.000 0.455 464 A N 0.457 123.636 122.820 0.598 0.000 2.354 464 A HA 0.600 4.923 4.320 0.006 0.000 0.321 464 A C -0.349 177.598 177.584 0.606 0.000 1.125 464 A CA -0.552 51.821 52.037 0.560 0.000 0.799 464 A CB 0.901 20.141 19.000 0.400 0.000 1.293 464 A HN 0.783 nan 8.150 nan 0.000 0.452 465 D N 0.056 120.808 120.400 0.587 0.000 2.349 465 D HA 0.107 4.751 4.640 0.006 0.000 0.214 465 D C -0.072 176.546 176.300 0.531 0.000 1.063 465 D CA 0.330 54.659 54.000 0.549 0.000 0.847 465 D CB 0.095 41.169 40.800 0.457 0.000 0.933 465 D HN 0.217 nan 8.370 nan 0.000 0.513 466 M N 1.323 121.129 119.600 0.345 0.000 2.114 466 M HA 0.225 4.708 4.480 0.006 0.000 0.332 466 M C 1.162 177.285 176.300 -0.294 0.000 1.014 466 M CA -0.383 54.936 55.300 0.033 0.000 0.956 466 M CB 1.651 34.163 32.600 -0.148 0.000 1.551 466 M HN 0.038 nan 8.290 nan 0.000 0.427 467 S N 2.090 117.331 115.700 -0.765 0.000 2.380 467 S HA -0.179 4.295 4.470 0.006 0.000 0.229 467 S C 1.627 175.711 174.600 -0.860 0.000 1.043 467 S CA 2.122 59.361 58.200 -1.602 0.000 1.038 467 S CB -0.431 61.852 63.200 -1.529 0.000 0.872 467 S HN 0.764 nan 8.310 nan 0.000 0.456 468 S N 1.478 116.828 115.700 -0.583 0.000 2.446 468 S HA 0.124 4.598 4.470 0.006 0.000 0.225 468 S C 1.775 176.200 174.600 -0.290 0.000 1.016 468 S CA 0.650 58.584 58.200 -0.443 0.000 0.943 468 S CB -0.426 62.400 63.200 -0.624 0.000 0.786 468 S HN 0.642 nan 8.310 nan 0.000 0.508 469 K N 1.511 121.821 120.400 -0.151 0.000 2.063 469 K HA -0.066 4.258 4.320 0.006 0.000 0.208 469 K C 2.122 178.750 176.600 0.046 0.000 1.048 469 K CA 1.692 57.974 56.287 -0.010 0.000 0.928 469 K CB -0.346 32.268 32.500 0.191 0.000 0.713 469 K HN 0.377 nan 8.250 nan 0.000 0.442 470 S N 0.133 115.839 115.700 0.010 0.000 2.371 470 S HA -0.029 4.444 4.470 0.006 0.000 0.224 470 S C 1.951 176.573 174.600 0.036 0.000 1.029 470 S CA 0.881 59.129 58.200 0.080 0.000 0.978 470 S CB -0.116 63.152 63.200 0.113 0.000 0.833 470 S HN 0.518 nan 8.310 nan 0.000 0.466 471 A N 2.629 125.400 122.820 -0.083 0.000 1.978 471 A HA -0.157 4.166 4.320 0.006 0.000 0.220 471 A C 1.806 179.338 177.584 -0.087 0.000 1.170 471 A CA 1.431 53.472 52.037 0.007 0.000 0.636 471 A CB -0.656 18.346 19.000 0.004 0.000 0.810 471 A HN 0.429 nan 8.150 nan 0.000 0.448 472 N N -0.840 117.719 118.700 -0.235 0.000 2.205 472 N HA -0.177 4.567 4.740 0.006 0.000 0.186 472 N C 0.960 175.914 175.510 -0.927 0.000 1.015 472 N CA 1.434 54.162 53.050 -0.537 0.000 0.862 472 N CB -0.583 37.532 38.487 -0.620 0.000 0.986 472 N HN 0.682 nan 8.380 nan 0.000 0.429 473 Y N -0.167 119.842 120.300 -0.485 0.000 2.578 473 Y HA 0.039 4.591 4.550 0.004 0.000 0.297 473 Y C 1.991 177.763 175.900 -0.214 0.000 1.176 473 Y CA -0.121 57.710 58.100 -0.448 0.000 1.315 473 Y CB -0.259 38.086 38.460 -0.192 0.000 1.031 473 Y HN 0.087 nan 8.280 nan 0.000 0.524 474 C N -1.348 117.862 119.300 -0.151 0.000 2.464 474 C HA -0.056 4.407 4.460 0.006 0.000 0.278 474 C C 0.904 175.881 174.990 -0.022 0.000 1.375 474 C CA -0.011 59.004 59.018 -0.005 0.000 1.761 474 C CB -1.503 26.222 27.740 -0.025 0.000 1.944 474 C HN 0.667 nan 8.230 nan 0.000 0.509 475 F N 0.452 120.262 119.950 -0.233 0.000 3.090 475 F HA -0.227 4.303 4.527 0.005 0.000 0.282 475 F C 1.098 176.721 175.800 -0.295 0.000 0.923 475 F CA 0.193 58.047 58.000 -0.244 0.000 0.977 475 F CB -1.858 37.042 39.000 -0.166 0.000 0.954 475 F HN 0.336 nan 8.300 nan 0.000 0.695 476 A N 0.299 122.862 122.820 -0.428 0.000 2.366 476 A HA 0.709 5.032 4.320 0.006 0.000 0.250 476 A C 0.689 178.083 177.584 -0.317 0.000 1.099 476 A CA 0.593 52.345 52.037 -0.475 0.000 0.794 476 A CB 0.585 18.880 19.000 -1.176 0.000 1.056 476 A HN 1.103 nan 8.150 nan 0.000 0.499 477 S N -1.156 114.382 115.700 -0.270 0.000 2.643 477 S HA 0.437 4.910 4.470 0.006 0.000 0.270 477 S C 0.740 175.037 174.600 -0.505 0.000 1.166 477 S CA -0.163 57.670 58.200 -0.611 0.000 0.815 477 S CB 0.857 63.826 63.200 -0.384 0.000 1.139 477 S HN 1.021 nan 8.310 nan 0.000 0.472 478 R N 0.003 120.054 120.500 -0.748 0.000 2.117 478 R HA -0.082 4.261 4.340 0.006 0.000 0.243 478 R C 1.418 177.668 176.300 -0.084 0.000 1.143 478 R CA 1.782 57.740 56.100 -0.238 0.000 0.968 478 R CB -1.240 28.937 30.300 -0.205 0.000 0.863 478 R HN 0.537 nan 8.270 nan 0.000 0.444 479 L N 0.876 122.026 121.223 -0.122 0.000 2.056 479 L HA -0.034 4.309 4.340 0.006 0.000 0.207 479 L C 0.780 177.636 176.870 -0.024 0.000 1.078 479 L CA 1.572 56.377 54.840 -0.058 0.000 0.749 479 L CB -0.107 41.910 42.059 -0.069 0.000 0.901 479 L HN 0.060 nan 8.230 nan 0.000 0.433 480 K N 1.153 121.531 120.400 -0.037 0.000 2.592 480 K HA 0.220 4.543 4.320 0.006 0.000 0.212 480 K C -0.238 176.381 176.600 0.031 0.000 1.013 480 K CA -0.092 56.196 56.287 0.002 0.000 1.034 480 K CB 0.613 33.104 32.500 -0.015 0.000 1.292 480 K HN 0.099 nan 8.250 nan 0.000 0.521 481 N N 0.058 118.823 118.700 0.108 0.000 2.322 481 N HA -0.018 4.726 4.740 0.006 0.000 0.194 481 N C -0.540 175.136 175.510 0.276 0.000 1.126 481 N CA -0.134 53.053 53.050 0.227 0.000 0.845 481 N CB 0.516 39.175 38.487 0.287 0.000 0.976 481 N HN 0.003 nan 8.380 nan 0.000 0.475 482 T N 0.010 114.681 114.554 0.195 0.000 2.771 482 T HA 0.711 5.064 4.350 0.006 0.000 0.281 482 T C 0.103 174.940 174.700 0.228 0.000 0.982 482 T CA -0.566 61.668 62.100 0.223 0.000 0.978 482 T CB 1.522 70.478 68.868 0.147 0.000 0.930 482 T HN 0.358 nan 8.240 nan 0.000 0.447 483 G N 1.955 110.968 108.800 0.355 0.000 2.658 483 G HA2 0.765 4.728 3.960 0.006 0.000 0.292 483 G HA3 0.765 4.728 3.960 0.006 0.000 0.292 483 G C -1.531 173.519 174.900 0.250 0.000 1.320 483 G CA -0.819 44.491 45.100 0.349 0.000 0.933 483 G HN 0.658 nan 8.290 nan 0.000 0.476 484 L N -0.201 121.136 121.223 0.191 0.000 2.342 484 L HA 0.661 5.004 4.340 0.006 0.000 0.271 484 L C -0.649 176.249 176.870 0.046 0.000 1.008 484 L CA -0.840 53.938 54.840 -0.103 0.000 0.818 484 L CB 2.208 43.793 42.059 -0.789 0.000 1.296 484 L HN 0.200 nan 8.230 nan 0.000 0.427 485 L N 2.730 123.951 121.223 -0.005 0.000 2.381 485 L HA 0.530 4.874 4.340 0.006 0.000 0.268 485 L C -1.160 175.821 176.870 0.185 0.000 0.997 485 L CA -0.700 54.253 54.840 0.188 0.000 0.818 485 L CB 2.701 44.876 42.059 0.194 0.000 1.310 485 L HN 0.372 nan 8.230 nan 0.000 0.416 486 L N 3.785 125.227 121.223 0.365 0.000 2.307 486 L HA 0.588 4.931 4.340 0.006 0.000 0.284 486 L C -1.136 175.937 176.870 0.338 0.000 1.023 486 L CA -0.017 55.019 54.840 0.327 0.000 0.810 486 L CB 1.508 43.844 42.059 0.462 0.000 1.231 486 L HN 0.416 nan 8.230 nan 0.000 0.423 487 L N 4.261 125.594 121.223 0.184 0.000 2.307 487 L HA 0.652 4.995 4.340 0.006 0.000 0.284 487 L C -0.349 176.553 176.870 0.052 0.000 1.023 487 L CA -0.243 54.618 54.840 0.036 0.000 0.810 487 L CB 1.807 43.829 42.059 -0.061 0.000 1.231 487 L HN 0.647 nan 8.230 nan 0.000 0.423 488 S N 1.223 116.916 115.700 -0.012 0.000 2.536 488 S HA 0.365 4.838 4.470 0.006 0.000 0.287 488 S C -0.973 173.491 174.600 -0.227 0.000 1.101 488 S CA -0.908 57.238 58.200 -0.090 0.000 0.950 488 S CB 2.007 65.210 63.200 0.007 0.000 1.056 488 S HN 0.477 nan 8.310 nan 0.000 0.481 489 E N 1.397 121.440 120.200 -0.263 0.000 2.290 489 E HA 0.348 4.701 4.350 0.006 0.000 0.277 489 E C -1.008 175.478 176.600 -0.191 0.000 1.035 489 E CA -0.273 55.971 56.400 -0.261 0.000 0.873 489 E CB 0.792 30.273 29.700 -0.365 0.000 1.029 489 E HN 0.225 nan 8.360 nan 0.000 0.419 490 V N 2.483 122.274 119.914 -0.206 0.000 2.407 490 V HA 0.347 4.470 4.120 0.006 0.000 0.291 490 V C 0.012 176.045 176.094 -0.101 0.000 1.018 490 V CA -0.889 61.265 62.300 -0.244 0.000 0.842 490 V CB 1.529 32.959 31.823 -0.655 0.000 0.996 490 V HN 0.758 nan 8.190 nan 0.000 0.426 491 A N 5.414 128.204 122.820 -0.051 0.000 2.805 491 A HA 0.505 4.828 4.320 0.006 0.000 0.301 491 A C 0.991 178.454 177.584 -0.202 0.000 1.557 491 A CA -0.188 51.724 52.037 -0.208 0.000 1.254 491 A CB -0.228 18.466 19.000 -0.510 0.000 1.114 491 A HN 0.915 nan 8.150 nan 0.000 0.553 492 L N 2.365 123.477 121.223 -0.184 0.000 2.156 492 L HA 0.085 4.429 4.340 0.006 0.000 0.208 492 L C 2.031 178.808 176.870 -0.154 0.000 1.095 492 L CA 0.893 55.661 54.840 -0.120 0.000 0.770 492 L CB -0.902 41.111 42.059 -0.075 0.000 0.914 492 L HN 0.934 nan 8.230 nan 0.000 0.439 493 G N -0.088 108.476 108.800 -0.393 0.000 2.582 493 G HA2 -0.292 3.671 3.960 0.006 0.000 0.288 493 G HA3 -0.292 3.671 3.960 0.006 0.000 0.288 493 G C -0.118 174.549 174.900 -0.388 0.000 1.247 493 G CA -0.281 44.426 45.100 -0.655 0.000 0.972 493 G HN 0.245 nan 8.290 nan 0.000 0.557 494 Q N 0.246 120.153 119.800 0.178 0.000 2.294 494 Q HA 0.402 4.745 4.340 0.006 0.000 0.257 494 Q C 0.157 176.230 176.000 0.121 0.000 0.955 494 Q CA -0.100 55.822 55.803 0.200 0.000 0.936 494 Q CB 1.036 29.926 28.738 0.253 0.000 1.188 494 Q HN 0.634 nan 8.270 nan 0.000 0.420 495 C N 2.937 122.289 119.300 0.086 0.000 2.527 495 C HA 0.213 4.676 4.460 0.006 0.000 0.396 495 C C 1.008 176.020 174.990 0.037 0.000 1.289 495 C CA -0.846 58.211 59.018 0.065 0.000 2.047 495 C CB -0.313 27.469 27.740 0.070 0.000 2.568 495 C HN 0.690 nan 8.230 nan 0.000 0.573 496 N N 2.393 121.103 118.700 0.017 0.000 2.408 496 N HA 0.153 4.896 4.740 0.006 0.000 0.257 496 N C -0.466 175.024 175.510 -0.034 0.000 1.064 496 N CA 0.141 53.191 53.050 -0.001 0.000 0.952 496 N CB 0.414 38.900 38.487 -0.000 0.000 1.093 496 N HN 0.652 nan 8.380 nan 0.000 0.490 497 E N 3.008 123.192 120.200 -0.027 0.000 2.227 497 E HA 0.340 4.693 4.350 0.006 0.000 0.282 497 E C -0.483 176.091 176.600 -0.042 0.000 1.015 497 E CA -0.432 55.935 56.400 -0.055 0.000 0.823 497 E CB 1.451 31.136 29.700 -0.024 0.000 1.081 497 E HN 0.443 nan 8.360 nan 0.000 0.396 498 L N 3.312 124.487 121.223 -0.081 0.000 2.354 498 L HA 0.350 4.694 4.340 0.006 0.000 0.264 498 L C 0.529 177.434 176.870 0.058 0.000 1.008 498 L CA -0.575 54.272 54.840 0.011 0.000 0.819 498 L CB 1.594 43.694 42.059 0.068 0.000 1.339 498 L HN 0.541 nan 8.230 nan 0.000 0.420 499 L N 0.530 121.823 121.223 0.116 0.000 2.470 499 L HA 0.205 4.549 4.340 0.006 0.000 0.219 499 L C 0.573 177.540 176.870 0.161 0.000 1.071 499 L CA 0.355 55.263 54.840 0.112 0.000 0.850 499 L CB 0.430 42.533 42.059 0.073 0.000 1.040 499 L HN 0.683 nan 8.230 nan 0.000 0.475 500 E N -0.520 119.801 120.200 0.202 0.000 2.456 500 E HA 0.587 4.940 4.350 0.006 0.000 0.276 500 E C -0.913 175.791 176.600 0.174 0.000 0.981 500 E CA -0.976 55.526 56.400 0.170 0.000 0.814 500 E CB 1.644 31.396 29.700 0.087 0.000 1.382 500 E HN -0.092 nan 8.360 nan 0.000 0.459 501 A N 1.447 124.251 122.820 -0.026 0.000 2.561 501 A HA 0.185 4.508 4.320 0.006 0.000 0.234 501 A C -0.085 177.432 177.584 -0.113 0.000 1.055 501 A CA 0.283 52.151 52.037 -0.282 0.000 0.756 501 A CB -0.282 18.581 19.000 -0.227 0.000 0.986 501 A HN 0.564 nan 8.150 nan 0.000 0.505 502 N N 2.357 120.964 118.700 -0.154 0.000 2.747 502 N HA 0.300 5.043 4.740 0.006 0.000 0.262 502 N C -2.698 172.851 175.510 0.066 0.000 1.261 502 N CA -1.448 51.621 53.050 0.032 0.000 0.809 502 N CB 1.651 40.225 38.487 0.145 0.000 1.450 502 N HN 0.071 nan 8.380 nan 0.000 0.560 503 P HA -0.059 nan 4.420 nan 0.000 0.221 503 P C 0.252 177.630 177.300 0.130 0.000 1.145 503 P CA 1.211 64.379 63.100 0.112 0.000 0.795 503 P CB 0.307 32.062 31.700 0.093 0.000 0.775 504 K N -0.935 119.522 120.400 0.096 0.000 2.437 504 K HA 0.294 4.617 4.320 0.006 0.000 0.198 504 K C 1.611 178.246 176.600 0.059 0.000 1.024 504 K CA 0.128 56.453 56.287 0.064 0.000 1.148 504 K CB -0.001 32.523 32.500 0.040 0.000 0.860 504 K HN 0.031 nan 8.250 nan 0.000 0.515 505 A N 1.784 124.682 122.820 0.130 0.000 2.024 505 A HA -0.235 4.088 4.320 0.006 0.000 0.220 505 A C 2.083 179.653 177.584 -0.023 0.000 1.164 505 A CA 1.551 53.671 52.037 0.138 0.000 0.643 505 A CB -0.291 18.914 19.000 0.341 0.000 0.806 505 A HN 0.447 nan 8.150 nan 0.000 0.451 506 E N -0.549 119.555 120.200 -0.161 0.000 2.153 506 E HA -0.123 4.230 4.350 0.006 0.000 0.194 506 E C 1.914 178.335 176.600 -0.298 0.000 0.988 506 E CA 0.926 57.007 56.400 -0.531 0.000 0.811 506 E CB -0.373 28.922 29.700 -0.675 0.000 0.746 506 E HN 0.540 nan 8.360 nan 0.000 0.466 507 G N 0.416 109.124 108.800 -0.153 0.000 2.598 507 G HA2 -0.125 3.838 3.960 0.006 0.000 0.215 507 G HA3 -0.125 3.838 3.960 0.006 0.000 0.215 507 G C 1.344 176.200 174.900 -0.073 0.000 1.131 507 G CA 0.079 45.120 45.100 -0.099 0.000 0.785 507 G HN 0.193 nan 8.290 nan 0.000 0.539 508 L N -0.012 121.173 121.223 -0.062 0.000 2.558 508 L HA 0.243 4.586 4.340 0.006 0.000 0.225 508 L C 2.450 179.290 176.870 -0.049 0.000 1.128 508 L CA -0.182 54.637 54.840 -0.035 0.000 0.868 508 L CB -0.132 41.927 42.059 0.001 0.000 1.006 508 L HN 0.168 nan 8.230 nan 0.000 0.454 509 L N -0.615 120.556 121.223 -0.085 0.000 2.042 509 L HA -0.192 4.152 4.340 0.006 0.000 0.210 509 L C 0.910 177.730 176.870 -0.082 0.000 1.076 509 L CA 0.684 55.474 54.840 -0.084 0.000 0.749 509 L CB -0.429 41.560 42.059 -0.117 0.000 0.893 509 L HN 0.384 nan 8.230 nan 0.000 0.432 510 Q N -0.165 119.587 119.800 -0.080 0.000 2.443 510 Q HA -0.283 4.060 4.340 0.006 0.000 0.337 510 Q C 1.068 177.018 176.000 -0.084 0.000 1.401 510 Q CA 0.810 56.573 55.803 -0.067 0.000 0.943 510 Q CB -2.018 26.692 28.738 -0.046 0.000 1.177 510 Q HN 0.798 nan 8.270 nan 0.000 0.394 511 G N -0.943 107.788 108.800 -0.114 0.000 2.268 511 G HA2 -0.329 3.635 3.960 0.006 0.000 0.240 511 G HA3 -0.329 3.635 3.960 0.006 0.000 0.240 511 G C 0.351 175.049 174.900 -0.336 0.000 1.010 511 G CA 0.450 45.453 45.100 -0.162 0.000 0.618 511 G HN 0.367 nan 8.290 nan 0.000 0.516 512 K N -0.361 119.871 120.400 -0.280 0.000 2.187 512 K HA 0.440 4.763 4.320 0.006 0.000 0.247 512 K C 0.893 177.245 176.600 -0.413 0.000 1.019 512 K CA 0.368 56.437 56.287 -0.364 0.000 0.893 512 K CB 0.152 32.580 32.500 -0.120 0.000 1.025 512 K HN 0.518 nan 8.250 nan 0.000 0.500 513 H N -1.448 117.636 119.070 0.024 0.000 2.740 513 H HA 0.104 4.663 4.556 0.005 0.000 0.265 513 H C -0.241 175.132 175.328 0.075 0.000 0.978 513 H CA -0.148 55.916 56.048 0.027 0.000 1.198 513 H CB 0.705 30.448 29.762 -0.032 0.000 1.467 513 H HN 0.522 nan 8.280 nan 0.000 0.511 514 S N -0.810 114.991 115.700 0.168 0.000 2.565 514 S HA 0.485 4.959 4.470 0.006 0.000 0.269 514 S C -0.697 173.985 174.600 0.137 0.000 1.153 514 S CA -1.023 57.277 58.200 0.165 0.000 0.835 514 S CB 2.314 65.577 63.200 0.104 0.000 1.122 514 S HN -0.025 nan 8.310 nan 0.000 0.462 515 T N 1.747 116.370 114.554 0.116 0.000 2.824 515 T HA 0.574 4.927 4.350 0.006 0.000 0.280 515 T C -0.679 173.920 174.700 -0.168 0.000 0.995 515 T CA -0.632 61.454 62.100 -0.022 0.000 1.009 515 T CB 1.113 69.978 68.868 -0.005 0.000 0.955 515 T HN 0.680 nan 8.240 nan 0.000 0.452 516 K N 2.174 122.433 120.400 -0.235 0.000 2.425 516 K HA 0.532 4.856 4.320 0.006 0.000 0.259 516 K C 0.244 176.570 176.600 -0.457 0.000 0.978 516 K CA -0.664 55.415 56.287 -0.347 0.000 0.883 516 K CB 0.741 33.095 32.500 -0.242 0.000 1.110 516 K HN 0.772 nan 8.250 nan 0.000 0.436 517 G N 5.139 113.586 108.800 -0.590 0.000 2.360 517 G HA2 0.217 4.180 3.960 0.006 0.000 0.279 517 G HA3 0.217 4.180 3.960 0.006 0.000 0.279 517 G C -0.131 174.665 174.900 -0.173 0.000 1.189 517 G CA -0.520 44.315 45.100 -0.441 0.000 0.941 517 G HN 0.570 nan 8.290 nan 0.000 0.445 518 L N 2.838 124.014 121.223 -0.078 0.000 2.319 518 L HA 0.417 4.760 4.340 0.006 0.000 0.280 518 L C 1.202 178.083 176.870 0.018 0.000 1.099 518 L CA -0.469 54.350 54.840 -0.035 0.000 0.828 518 L CB 1.010 43.063 42.059 -0.011 0.000 1.150 518 L HN 0.569 nan 8.230 nan 0.000 0.442 519 G N 2.068 110.885 108.800 0.029 0.000 2.462 519 G HA2 0.321 4.284 3.960 0.006 0.000 0.319 519 G HA3 0.321 4.284 3.960 0.006 0.000 0.319 519 G C 0.366 175.275 174.900 0.013 0.000 1.171 519 G CA -0.508 44.611 45.100 0.032 0.000 0.920 519 G HN 0.658 nan 8.290 nan 0.000 0.499 520 K N -0.777 119.597 120.400 -0.044 0.000 2.296 520 K HA 0.168 4.491 4.320 0.006 0.000 0.200 520 K C 0.673 177.275 176.600 0.003 0.000 1.048 520 K CA 0.909 57.175 56.287 -0.034 0.000 0.966 520 K CB 0.041 32.495 32.500 -0.077 0.000 0.754 520 K HN 0.245 nan 8.250 nan 0.000 0.466 521 M N -0.021 119.593 119.600 0.022 0.000 2.393 521 M HA 0.519 5.002 4.480 0.006 0.000 0.299 521 M C -1.444 175.014 176.300 0.264 0.000 1.103 521 M CA -0.619 54.764 55.300 0.139 0.000 0.910 521 M CB 2.192 34.891 32.600 0.166 0.000 1.659 521 M HN -0.086 nan 8.290 nan 0.000 0.445 522 A N 3.855 126.821 122.820 0.243 0.000 2.605 522 A HA 0.871 5.194 4.320 0.006 0.000 0.294 522 A C -2.991 174.757 177.584 0.273 0.000 1.062 522 A CA -1.201 51.004 52.037 0.278 0.000 0.682 522 A CB 1.413 20.567 19.000 0.258 0.000 1.278 522 A HN 0.466 nan 8.150 nan 0.000 0.410 523 P HA 0.203 nan 4.420 nan 0.000 0.267 523 P C -0.127 177.428 177.300 0.426 0.000 1.201 523 P CA 0.392 63.729 63.100 0.396 0.000 0.775 523 P CB 0.537 32.512 31.700 0.459 0.000 0.854 524 S N -0.313 115.581 115.700 0.323 0.000 2.578 524 S HA 0.311 4.784 4.470 0.006 0.000 0.301 524 S C 1.152 175.377 174.600 -0.625 0.000 1.091 524 S CA -0.335 57.855 58.200 -0.018 0.000 1.032 524 S CB 1.281 64.478 63.200 -0.005 0.000 1.064 524 S HN 0.447 nan 8.310 nan 0.000 0.508 525 S N 1.151 116.245 115.700 -1.010 0.000 2.442 525 S HA -0.095 4.378 4.470 0.006 0.000 0.236 525 S C 1.894 175.979 174.600 -0.860 0.000 1.007 525 S CA 0.593 57.818 58.200 -1.624 0.000 0.965 525 S CB -0.940 61.793 63.200 -0.777 0.000 0.773 525 S HN 1.003 nan 8.310 nan 0.000 0.504 526 A N 1.976 124.448 122.820 -0.580 0.000 1.948 526 A HA -0.161 4.162 4.320 0.006 0.000 0.220 526 A C 1.778 179.107 177.584 -0.426 0.000 1.177 526 A CA 1.749 53.486 52.037 -0.499 0.000 0.636 526 A CB -0.924 17.699 19.000 -0.627 0.000 0.815 526 A HN 0.799 nan 8.150 nan 0.000 0.449 527 H N -2.626 116.404 119.070 -0.068 0.000 2.529 527 H HA 0.287 4.846 4.556 0.006 0.000 0.277 527 H C -0.448 175.032 175.328 0.253 0.000 1.004 527 H CA -0.673 55.430 56.048 0.091 0.000 1.167 527 H CB 0.177 30.011 29.762 0.120 0.000 1.445 527 H HN 0.348 nan 8.280 nan 0.000 0.554 528 F N 2.059 122.039 119.950 0.051 0.000 2.471 528 F HA 0.181 4.712 4.527 0.006 0.000 0.353 528 F C 0.960 176.754 175.800 -0.010 0.000 1.113 528 F CA -1.415 56.584 58.000 -0.001 0.000 1.262 528 F CB 0.291 39.281 39.000 -0.017 0.000 1.146 528 F HN -0.133 nan 8.300 nan 0.000 0.578 529 V N -0.615 119.369 119.914 0.117 0.000 3.113 529 V HA 0.754 4.877 4.120 0.006 0.000 0.316 529 V C -0.282 175.816 176.094 0.006 0.000 1.125 529 V CA -0.727 61.612 62.300 0.065 0.000 1.026 529 V CB 1.684 33.546 31.823 0.065 0.000 1.080 529 V HN 0.644 nan 8.190 nan 0.000 0.444 530 T N 2.897 117.467 114.554 0.026 0.000 2.823 530 T HA 0.707 5.060 4.350 0.006 0.000 0.279 530 T C -1.027 173.687 174.700 0.024 0.000 0.998 530 T CA -0.095 62.008 62.100 0.005 0.000 0.994 530 T CB 1.112 69.992 68.868 0.020 0.000 0.960 530 T HN 0.794 nan 8.240 nan 0.000 0.448 531 L N 5.078 126.300 121.223 -0.001 0.000 2.415 531 L HA 0.475 4.818 4.340 0.006 0.000 0.268 531 L C -0.078 176.810 176.870 0.031 0.000 0.984 531 L CA -0.111 54.752 54.840 0.040 0.000 0.853 531 L CB 0.502 42.568 42.059 0.011 0.000 1.215 531 L HN 0.623 nan 8.230 nan 0.000 0.419 532 N N 4.297 123.022 118.700 0.043 0.000 2.727 532 N HA -0.213 4.530 4.740 0.006 0.000 0.249 532 N C 0.951 176.462 175.510 0.002 0.000 1.048 532 N CA 1.320 54.384 53.050 0.023 0.000 0.714 532 N CB -0.998 37.504 38.487 0.025 0.000 0.959 532 N HN 1.208 nan 8.380 nan 0.000 0.544 533 G N -2.353 106.450 108.800 0.004 0.000 2.176 533 G HA2 -0.280 3.683 3.960 0.006 0.000 0.253 533 G HA3 -0.280 3.683 3.960 0.006 0.000 0.253 533 G C -0.053 174.844 174.900 -0.006 0.000 0.979 533 G CA 0.464 45.567 45.100 0.004 0.000 0.641 533 G HN 0.553 nan 8.290 nan 0.000 0.530 534 S N 0.123 115.805 115.700 -0.031 0.000 2.503 534 S HA 0.691 5.165 4.470 0.006 0.000 0.301 534 S C 0.152 174.692 174.600 -0.101 0.000 1.087 534 S CA -0.238 57.922 58.200 -0.066 0.000 1.042 534 S CB 1.898 65.041 63.200 -0.095 0.000 1.043 534 S HN 0.373 nan 8.310 nan 0.000 0.489 535 T N 2.425 116.897 114.554 -0.136 0.000 2.851 535 T HA 0.320 4.673 4.350 0.006 0.000 0.298 535 T C -0.214 174.270 174.700 -0.360 0.000 0.977 535 T CA -0.280 61.702 62.100 -0.196 0.000 1.126 535 T CB 0.358 69.121 68.868 -0.174 0.000 0.916 535 T HN 0.341 nan 8.240 nan 0.000 0.529 536 V N 7.331 126.996 119.914 -0.415 0.000 2.328 536 V HA 0.305 4.429 4.120 0.006 0.000 0.278 536 V C -1.922 173.706 176.094 -0.776 0.000 1.021 536 V CA -1.944 59.956 62.300 -0.668 0.000 0.838 536 V CB 1.202 32.672 31.823 -0.589 0.000 0.999 536 V HN 0.703 nan 8.190 nan 0.000 0.447 537 P HA 0.261 nan 4.420 nan 0.000 0.219 537 P C 0.022 177.172 177.300 -0.250 0.000 1.832 537 P CA -0.296 62.236 63.100 -0.948 0.000 1.014 537 P CB 0.190 31.461 31.700 -0.714 0.000 1.939 538 L N 0.669 121.813 121.223 -0.131 0.000 2.529 538 L HA 0.087 4.431 4.340 0.006 0.000 0.287 538 L C 1.702 178.706 176.870 0.224 0.000 1.241 538 L CA 0.245 55.136 54.840 0.085 0.000 0.857 538 L CB -0.119 41.989 42.059 0.081 0.000 1.113 538 L HN 0.245 nan 8.230 nan 0.000 0.504 539 G N 2.650 111.562 108.800 0.187 0.000 2.535 539 G HA2 0.440 4.404 3.960 0.006 0.000 0.282 539 G HA3 0.440 4.404 3.960 0.006 0.000 0.282 539 G C -2.429 172.448 174.900 -0.037 0.000 1.350 539 G CA -0.767 44.411 45.100 0.130 0.000 1.039 539 G HN 0.477 nan 8.290 nan 0.000 0.509 540 P HA 0.399 nan 4.420 nan 0.000 0.276 540 P C -0.317 177.037 177.300 0.090 0.000 1.252 540 P CA -0.214 62.892 63.100 0.011 0.000 0.802 540 P CB 1.043 32.729 31.700 -0.023 0.000 1.035 541 A N 1.707 124.597 122.820 0.117 0.000 2.445 541 A HA 0.515 4.838 4.320 0.006 0.000 0.242 541 A C 0.493 178.162 177.584 0.140 0.000 1.075 541 A CA 0.233 52.370 52.037 0.166 0.000 0.777 541 A CB -0.531 18.585 19.000 0.194 0.000 1.013 541 A HN 0.677 nan 8.150 nan 0.000 0.493 542 S N 0.584 116.373 115.700 0.149 0.000 2.638 542 S HA 0.471 4.944 4.470 0.006 0.000 0.274 542 S C -0.936 173.726 174.600 0.104 0.000 1.157 542 S CA -0.869 57.399 58.200 0.113 0.000 0.826 542 S CB 1.112 64.374 63.200 0.103 0.000 1.139 542 S HN 0.718 nan 8.310 nan 0.000 0.474 543 D N 1.160 121.604 120.400 0.074 0.000 2.533 543 D HA 0.079 4.723 4.640 0.006 0.000 0.236 543 D C 1.285 177.620 176.300 0.059 0.000 1.137 543 D CA 0.793 54.827 54.000 0.056 0.000 0.867 543 D CB 1.176 41.999 40.800 0.038 0.000 1.170 543 D HN 0.739 nan 8.370 nan 0.000 0.474 544 T N 0.463 115.051 114.554 0.056 0.000 3.107 544 T HA 0.258 4.612 4.350 0.006 0.000 0.249 544 T C 1.448 176.172 174.700 0.039 0.000 1.096 544 T CA 0.364 62.498 62.100 0.057 0.000 1.012 544 T CB 0.230 69.137 68.868 0.065 0.000 0.977 544 T HN 0.593 nan 8.240 nan 0.000 0.527 545 G N 1.260 110.079 108.800 0.031 0.000 2.155 545 G HA2 -0.229 3.734 3.960 0.006 0.000 0.257 545 G HA3 -0.229 3.734 3.960 0.006 0.000 0.257 545 G C -0.044 174.869 174.900 0.021 0.000 0.983 545 G CA 0.207 45.321 45.100 0.023 0.000 0.676 545 G HN 0.646 nan 8.290 nan 0.000 0.528 546 I N 0.059 120.642 120.570 0.022 0.000 2.377 546 I HA 0.829 5.002 4.170 0.006 0.000 0.293 546 I C 0.251 176.376 176.117 0.015 0.000 0.987 546 I CA -0.810 60.502 61.300 0.020 0.000 1.185 546 I CB 1.571 39.585 38.000 0.024 0.000 1.341 546 I HN 0.281 nan 8.210 nan 0.000 0.455 552 Y N 0.380 120.691 120.300 0.018 0.000 2.578 552 Y HA 0.461 5.015 4.550 0.006 0.000 0.339 552 Y C 1.289 177.205 175.900 0.026 0.000 1.231 552 Y CA -0.153 57.958 58.100 0.017 0.000 1.461 552 Y CB 0.806 39.275 38.460 0.015 0.000 1.323 552 Y HN 0.861 nan 8.280 nan 0.000 0.590 553 T N -0.293 114.274 114.554 0.021 0.000 2.893 553 T HA 0.585 4.938 4.350 0.006 0.000 0.293 553 T C -0.708 174.004 174.700 0.019 0.000 1.027 553 T CA -1.046 61.072 62.100 0.029 0.000 0.988 553 T CB 1.202 70.081 68.868 0.018 0.000 1.043 553 T HN 0.606 nan 8.240 nan 0.000 0.461 554 L N 3.078 124.329 121.223 0.047 0.000 2.514 554 L HA 0.100 4.443 4.340 0.006 0.000 0.280 554 L C 1.529 178.355 176.870 -0.072 0.000 1.223 554 L CA -0.484 54.380 54.840 0.040 0.000 0.864 554 L CB 0.241 42.368 42.059 0.114 0.000 1.118 554 L HN 0.717 nan 8.230 nan 0.000 0.494 555 N N 1.436 120.029 118.700 -0.177 0.000 2.142 555 N HA -0.089 4.654 4.740 0.006 0.000 0.186 555 N C -0.519 174.492 175.510 -0.832 0.000 1.023 555 N CA 1.329 54.035 53.050 -0.572 0.000 0.852 555 N CB 0.027 38.067 38.487 -0.746 0.000 0.998 555 N HN 0.388 nan 8.380 nan 0.000 0.424 556 Y N -0.032 120.335 120.300 0.111 0.000 2.545 556 Y HA 0.354 4.908 4.550 0.006 0.000 0.348 556 Y C 0.203 176.179 175.900 0.127 0.000 1.002 556 Y CA -1.354 56.822 58.100 0.125 0.000 1.039 556 Y CB 0.598 39.151 38.460 0.156 0.000 1.271 556 Y HN -0.220 nan 8.280 nan 0.000 0.467 557 N N 2.422 121.279 118.700 0.262 0.000 2.344 557 N HA 0.060 4.803 4.740 0.006 0.000 0.236 557 N C -0.490 175.088 175.510 0.112 0.000 1.279 557 N CA 0.231 53.328 53.050 0.078 0.000 0.882 557 N CB 0.285 38.769 38.487 -0.005 0.000 1.110 557 N HN 0.786 nan 8.380 nan 0.000 0.436 558 E N 0.041 120.204 120.200 -0.061 0.000 2.366 558 E HA 0.400 4.753 4.350 0.006 0.000 0.278 558 E C -1.542 174.949 176.600 -0.181 0.000 0.923 558 E CA -0.783 55.666 56.400 0.080 0.000 0.761 558 E CB 1.112 30.986 29.700 0.290 0.000 1.231 558 E HN 0.415 nan 8.360 nan 0.000 0.443 559 Y N 1.068 121.440 120.300 0.120 0.000 2.409 559 Y HA 0.542 5.095 4.550 0.005 0.000 0.343 559 Y C -0.612 175.272 175.900 -0.027 0.000 0.973 559 Y CA -1.075 57.050 58.100 0.042 0.000 1.064 559 Y CB 1.818 40.345 38.460 0.111 0.000 1.207 559 Y HN 0.410 nan 8.280 nan 0.000 0.452 560 I N 3.906 124.430 120.570 -0.077 0.000 2.499 560 I HA 0.510 4.684 4.170 0.006 0.000 0.288 560 I C -0.677 175.211 176.117 -0.382 0.000 1.048 560 I CA -0.854 60.203 61.300 -0.404 0.000 1.062 560 I CB 1.865 39.404 38.000 -0.768 0.000 1.238 560 I HN 0.379 nan 8.210 nan 0.000 0.426 561 V N 2.625 122.355 119.914 -0.305 0.000 2.769 561 V HA 0.527 4.650 4.120 0.006 0.000 0.312 561 V C -0.602 175.254 176.094 -0.397 0.000 1.058 561 V CA -0.342 61.823 62.300 -0.225 0.000 0.952 561 V CB 1.624 33.460 31.823 0.022 0.000 1.019 561 V HN 0.673 nan 8.190 nan 0.000 0.445 562 Y N 1.312 121.635 120.300 0.037 0.000 2.531 562 Y HA 0.487 5.041 4.550 0.006 0.000 0.249 562 Y C 0.795 176.706 175.900 0.019 0.000 1.168 562 Y CA -0.333 57.778 58.100 0.018 0.000 1.226 562 Y CB 0.507 38.969 38.460 0.003 0.000 1.177 562 Y HN 0.748 nan 8.280 nan 0.000 0.527 563 N N 0.399 119.175 118.700 0.126 0.000 2.310 563 N HA 0.239 4.983 4.740 0.006 0.000 0.292 563 N C -2.571 172.984 175.510 0.074 0.000 1.049 563 N CA -2.273 50.829 53.050 0.086 0.000 0.849 563 N CB 2.500 41.031 38.487 0.073 0.000 1.532 563 N HN -0.262 nan 8.380 nan 0.000 0.479 564 P HA -0.042 nan 4.420 nan 0.000 0.226 564 P C 0.658 178.019 177.300 0.101 0.000 1.153 564 P CA 0.849 64.000 63.100 0.086 0.000 0.777 564 P CB 0.103 31.843 31.700 0.067 0.000 0.794 565 N N -0.199 118.545 118.700 0.073 0.000 2.571 565 N HA -0.128 4.615 4.740 0.006 0.000 0.189 565 N C 1.122 176.650 175.510 0.031 0.000 1.154 565 N CA 0.712 53.804 53.050 0.071 0.000 0.907 565 N CB -0.960 37.542 38.487 0.025 0.000 0.977 565 N HN 0.216 nan 8.380 nan 0.000 0.449 566 Q N -0.264 119.559 119.800 0.038 0.000 2.246 566 Q HA 0.268 4.612 4.340 0.006 0.000 0.202 566 Q C -0.728 175.393 176.000 0.201 0.000 0.883 566 Q CA -0.054 55.736 55.803 -0.022 0.000 0.952 566 Q CB 0.870 29.587 28.738 -0.036 0.000 1.078 566 Q HN 0.147 nan 8.270 nan 0.000 0.493 567 V N 0.748 120.848 119.914 0.311 0.000 2.588 567 V HA 0.441 4.565 4.120 0.006 0.000 0.304 567 V C -0.584 175.601 176.094 0.151 0.000 1.042 567 V CA -0.861 61.580 62.300 0.235 0.000 0.877 567 V CB 2.165 34.117 31.823 0.215 0.000 0.996 567 V HN 0.061 nan 8.190 nan 0.000 0.425 568 R N 4.797 125.194 120.500 -0.172 0.000 2.468 568 R HA 0.552 4.895 4.340 0.006 0.000 0.302 568 R C -0.711 175.444 176.300 -0.242 0.000 1.041 568 R CA -0.596 55.303 56.100 -0.336 0.000 0.899 568 R CB 1.179 30.969 30.300 -0.850 0.000 1.167 568 R HN 0.770 nan 8.270 nan 0.000 0.483 569 M N 3.194 122.729 119.600 -0.108 0.000 2.249 569 M HA 0.040 4.523 4.480 0.006 0.000 0.340 569 M C 1.039 177.245 176.300 -0.156 0.000 1.166 569 M CA 0.557 55.821 55.300 -0.059 0.000 1.115 569 M CB 0.880 33.495 32.600 0.025 0.000 1.606 569 M HN 0.526 nan 8.290 nan 0.000 0.448 570 R N 1.386 121.773 120.500 -0.188 0.000 2.562 570 R HA 0.269 4.612 4.340 0.006 0.000 0.191 570 R C -1.169 174.764 176.300 -0.612 0.000 0.835 570 R CA 0.778 56.614 56.100 -0.440 0.000 1.036 570 R CB 0.869 30.879 30.300 -0.484 0.000 1.437 570 R HN 0.636 nan 8.270 nan 0.000 0.654 571 Y N -0.515 119.780 120.300 -0.008 0.000 2.492 571 Y HA 0.541 5.094 4.550 0.005 0.000 0.346 571 Y C -1.286 174.640 175.900 0.044 0.000 0.997 571 Y CA -1.268 56.844 58.100 0.019 0.000 1.025 571 Y CB 2.034 40.479 38.460 -0.024 0.000 1.263 571 Y HN -0.166 nan 8.280 nan 0.000 0.454 572 L N 3.972 125.339 121.223 0.240 0.000 2.319 572 L HA 0.625 4.969 4.340 0.006 0.000 0.281 572 L C -1.695 175.292 176.870 0.194 0.000 1.005 572 L CA -0.669 54.251 54.840 0.133 0.000 0.828 572 L CB 0.859 42.941 42.059 0.038 0.000 1.227 572 L HN 0.523 nan 8.230 nan 0.000 0.415 573 L N 5.030 126.313 121.223 0.100 0.000 2.282 573 L HA 0.474 4.817 4.340 0.006 0.000 0.288 573 L C 0.100 177.001 176.870 0.052 0.000 1.033 573 L CA -0.059 54.829 54.840 0.079 0.000 0.807 573 L CB 1.206 43.297 42.059 0.054 0.000 1.209 573 L HN 0.496 nan 8.230 nan 0.000 0.423 574 K N 2.984 123.448 120.400 0.107 0.000 2.253 574 K HA 0.610 4.933 4.320 0.006 0.000 0.277 574 K C -1.365 175.261 176.600 0.044 0.000 1.053 574 K CA -0.403 55.942 56.287 0.096 0.000 0.892 574 K CB 0.876 33.491 32.500 0.192 0.000 1.102 574 K HN 0.417 nan 8.250 nan 0.000 0.469 575 V N 4.452 124.379 119.914 0.022 0.000 2.604 575 V HA 0.223 4.346 4.120 0.006 0.000 0.305 575 V C -0.476 175.609 176.094 -0.016 0.000 1.043 575 V CA -0.893 61.359 62.300 -0.080 0.000 0.888 575 V CB 1.613 33.278 31.823 -0.263 0.000 0.995 575 V HN 0.782 nan 8.190 nan 0.000 0.429 576 Q N 3.260 123.023 119.800 -0.061 0.000 2.303 576 Q HA 0.491 4.835 4.340 0.006 0.000 0.257 576 Q C -1.615 174.326 176.000 -0.098 0.000 0.941 576 Q CA -0.427 55.390 55.803 0.023 0.000 0.931 576 Q CB 0.905 29.663 28.738 0.034 0.000 1.215 576 Q HN 0.639 nan 8.270 nan 0.000 0.437 577 F N 3.323 123.241 119.950 -0.053 0.000 2.411 577 F HA 0.310 4.841 4.527 0.005 0.000 0.350 577 F C 0.291 175.972 175.800 -0.200 0.000 1.114 577 F CA -0.659 57.216 58.000 -0.209 0.000 1.135 577 F CB 1.004 39.807 39.000 -0.328 0.000 1.120 577 F HN 0.466 nan 8.300 nan 0.000 0.495 578 N N 5.583 124.217 118.700 -0.111 0.000 2.609 578 N HA 0.238 4.981 4.740 0.006 0.000 0.234 578 N C -0.779 174.672 175.510 -0.098 0.000 1.001 578 N CA -0.200 52.829 53.050 -0.034 0.000 0.926 578 N CB 0.822 39.301 38.487 -0.013 0.000 1.130 578 N HN 0.318 nan 8.380 nan 0.000 0.510 579 F N 0.000 120.047 119.950 0.161 0.000 2.286 579 F HA 0.000 4.530 4.527 0.004 0.000 0.279 579 F CA 0.000 58.089 58.000 0.149 0.000 1.383 579 F CB 0.000 39.068 39.000 0.113 0.000 1.145 579 F HN 0.000 nan 8.300 nan 0.000 0.574