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 1yom_1_B DATA FIRST_RESID 257 DATA SEQUENCE LAKDAWEIPR ESLRLEVKLG QGCFGEVWMG TWNGTTRVAI KTLKPGTMSP DATA SEQUENCE EAFLQEAQVM KKLRHEKLVQ LYAVVSEEPI YIVTEYMNKG SLLDFLKGET DATA SEQUENCE GKYLRLPQLV DMSAQIASGM AYVERMNYVH RDLRAANILV GENLVCKVAD DATA SEQUENCE FXXXXXXXXX XXXXXXXXXF PIKWTAPEAA LYGRFTIKSD VWSFGILLTE DATA SEQUENCE LTTKGRVPYP GMVNREVLDQ VERGYRMPCP PECPESLHDL MCQCWRKEPE DATA SEQUENCE ERPTFEYLQA FLEDYFTSTE PQYQPGENL 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 257 L HA 0.000 nan 4.340 nan 0.000 0.249 257 L C 0.000 176.879 176.870 0.015 0.000 1.165 257 L CA 0.000 54.846 54.840 0.009 0.000 0.813 257 L CB 0.000 42.062 42.059 0.005 0.000 0.961 258 A N 2.177 125.007 122.820 0.017 0.000 2.457 258 A HA 0.597 4.915 4.320 -0.003 0.000 0.298 258 A C 0.482 178.084 177.584 0.030 0.000 1.288 258 A CA -0.062 51.988 52.037 0.021 0.000 0.956 258 A CB -0.020 18.991 19.000 0.019 0.000 1.135 258 A HN 0.174 nan 8.150 nan 0.000 0.535 259 K N 1.700 122.120 120.400 0.033 0.000 2.132 259 K HA 0.304 4.622 4.320 -0.003 0.000 0.240 259 K C 0.033 176.667 176.600 0.057 0.000 1.036 259 K CA -0.306 56.010 56.287 0.047 0.000 0.888 259 K CB 0.446 32.975 32.500 0.048 0.000 1.071 259 K HN 0.862 nan 8.250 nan 0.000 0.502 260 D N -2.373 118.077 120.400 0.083 0.000 2.654 260 D HA 0.389 5.027 4.640 -0.003 0.000 0.255 260 D C 0.186 176.538 176.300 0.087 0.000 1.101 260 D CA -0.753 53.302 54.000 0.092 0.000 1.116 260 D CB 0.433 41.318 40.800 0.141 0.000 1.348 260 D HN 0.247 nan 8.370 nan 0.000 0.609 261 A N -0.967 121.876 122.820 0.038 0.000 2.206 261 A HA 0.036 4.354 4.320 -0.003 0.000 0.211 261 A C 1.259 178.822 177.584 -0.035 0.000 1.158 261 A CA 0.057 52.077 52.037 -0.029 0.000 0.761 261 A CB -1.035 17.897 19.000 -0.113 0.000 0.801 261 A HN 0.619 nan 8.150 nan 0.000 0.473 262 W N 0.279 121.601 121.300 0.037 0.000 3.077 262 W HA 0.166 4.824 4.660 -0.002 0.000 0.245 262 W C 0.907 177.449 176.519 0.038 0.000 1.316 262 W CA 0.098 57.465 57.345 0.036 0.000 1.537 262 W CB 0.244 29.713 29.460 0.015 0.000 1.131 262 W HN 0.264 nan 8.180 nan 0.000 0.695 263 E N 1.303 121.640 120.200 0.229 0.000 2.373 263 E HA 0.378 4.726 4.350 -0.003 0.000 0.263 263 E C -0.105 176.591 176.600 0.161 0.000 1.073 263 E CA -0.002 56.496 56.400 0.163 0.000 0.894 263 E CB 0.421 30.188 29.700 0.111 0.000 1.008 263 E HN 0.149 nan 8.360 nan 0.000 0.420 264 I N -0.213 120.449 120.570 0.153 0.000 3.191 264 I HA 0.584 4.752 4.170 -0.003 0.000 0.313 264 I C -2.402 173.793 176.117 0.129 0.000 1.193 264 I CA -2.653 58.751 61.300 0.173 0.000 0.968 264 I CB 1.955 40.127 38.000 0.285 0.000 1.262 264 I HN 0.348 nan 8.210 nan 0.000 0.456 265 P HA 0.183 nan 4.420 nan 0.000 0.274 265 P C -0.180 177.190 177.300 0.117 0.000 1.231 265 P CA -0.448 62.707 63.100 0.093 0.000 0.790 265 P CB 0.779 32.527 31.700 0.080 0.000 0.951 266 R N 0.727 121.275 120.500 0.080 0.000 2.328 266 R HA 0.013 4.351 4.340 -0.003 0.000 0.200 266 R C 0.571 176.949 176.300 0.131 0.000 0.983 266 R CA 0.786 56.959 56.100 0.120 0.000 1.062 266 R CB -0.402 29.920 30.300 0.037 0.000 0.956 266 R HN 0.333 nan 8.270 nan 0.000 0.479 267 E N 0.639 120.905 120.200 0.109 0.000 2.170 267 E HA 0.006 4.355 4.350 -0.003 0.000 0.191 267 E C 1.623 178.303 176.600 0.132 0.000 0.981 267 E CA 0.856 57.314 56.400 0.097 0.000 0.830 267 E CB 0.196 29.938 29.700 0.069 0.000 0.775 267 E HN 0.230 nan 8.360 nan 0.000 0.470 268 S N 0.759 116.571 115.700 0.187 0.000 2.390 268 S HA -0.192 4.276 4.470 -0.003 0.000 0.234 268 S C 1.078 175.873 174.600 0.325 0.000 1.063 268 S CA 0.967 59.346 58.200 0.299 0.000 1.108 268 S CB -0.358 63.135 63.200 0.488 0.000 0.975 268 S HN 0.140 nan 8.310 nan 0.000 0.442 269 L N -0.436 120.940 121.223 0.256 0.000 2.475 269 L HA 0.398 4.736 4.340 -0.003 0.000 0.212 269 L C 0.793 177.731 176.870 0.113 0.000 1.204 269 L CA -0.095 54.854 54.840 0.181 0.000 0.843 269 L CB -0.010 42.102 42.059 0.088 0.000 1.360 269 L HN 0.163 nan 8.230 nan 0.000 0.527 270 R N 0.052 120.584 120.500 0.053 0.000 2.621 270 R HA 0.261 4.599 4.340 -0.003 0.000 0.187 270 R C -1.539 174.753 176.300 -0.013 0.000 1.340 270 R CA -0.367 55.745 56.100 0.021 0.000 1.251 270 R CB -0.153 30.175 30.300 0.046 0.000 1.465 270 R HN 0.392 nan 8.270 nan 0.000 0.763 271 L N 1.773 122.946 121.223 -0.084 0.000 2.769 271 L HA -0.170 4.168 4.340 -0.003 0.000 0.293 271 L C 1.129 178.007 176.870 0.013 0.000 1.224 271 L CA 1.248 56.028 54.840 -0.101 0.000 0.906 271 L CB 0.334 42.150 42.059 -0.405 0.000 1.193 271 L HN 0.558 nan 8.230 nan 0.000 0.488 272 E N 1.654 121.954 120.200 0.168 0.000 2.592 272 E HA 0.253 4.601 4.350 -0.003 0.000 0.184 272 E C -0.562 176.256 176.600 0.364 0.000 1.056 272 E CA -0.187 56.327 56.400 0.190 0.000 1.151 272 E CB 0.493 30.244 29.700 0.086 0.000 1.435 272 E HN 0.333 nan 8.360 nan 0.000 0.496 273 V N 1.930 121.993 119.914 0.249 0.000 2.630 273 V HA 0.277 4.395 4.120 -0.003 0.000 0.305 273 V C -0.274 175.660 176.094 -0.267 0.000 1.046 273 V CA -0.749 61.578 62.300 0.045 0.000 0.934 273 V CB 1.610 33.413 31.823 -0.033 0.000 1.003 273 V HN 0.089 nan 8.190 nan 0.000 0.451 274 K N 2.352 122.267 120.400 -0.808 0.000 2.172 274 K HA 0.540 4.858 4.320 -0.003 0.000 0.276 274 K C 0.091 176.324 176.600 -0.612 0.000 1.013 274 K CA -0.484 54.992 56.287 -1.352 0.000 0.913 274 K CB 1.138 32.709 32.500 -1.548 0.000 1.055 274 K HN 0.595 nan 8.250 nan 0.000 0.461 275 L N 1.955 122.884 121.223 -0.489 0.000 2.467 275 L HA 0.371 4.710 4.340 -0.003 0.000 0.213 275 L C 0.713 177.477 176.870 -0.177 0.000 1.053 275 L CA 0.038 54.743 54.840 -0.224 0.000 0.847 275 L CB 0.761 42.755 42.059 -0.108 0.000 1.075 275 L HN 0.869 nan 8.230 nan 0.000 0.479 276 G N -0.895 107.787 108.800 -0.196 0.000 2.238 276 G HA2 0.418 4.377 3.960 -0.003 0.000 0.276 276 G HA3 0.418 4.377 3.960 -0.003 0.000 0.276 276 G C -1.024 173.835 174.900 -0.067 0.000 1.744 276 G CA -0.045 44.986 45.100 -0.115 0.000 0.912 276 G HN 0.046 nan 8.290 nan 0.000 0.744 277 Q N 0.026 119.801 119.800 -0.041 0.000 3.060 277 Q HA 0.990 5.328 4.340 -0.003 0.000 0.211 277 Q C 1.560 177.563 176.000 0.005 0.000 1.164 277 Q CA 1.151 56.959 55.803 0.010 0.000 0.373 277 Q CB -0.333 nan 28.738 nan 0.000 5.666 277 Q HN 2.885 nan 8.270 nan 0.000 0.318 278 G N -2.197 106.607 108.800 0.006 0.000 2.337 278 G HA2 -0.104 3.855 3.960 -0.003 0.000 0.197 278 G HA3 -0.104 3.855 3.960 -0.003 0.000 0.197 278 G C 1.074 175.966 174.900 -0.014 0.000 1.238 278 G CA 0.582 45.668 45.100 -0.024 0.000 1.119 278 G HN 1.568 nan 8.290 nan 0.000 0.514 279 C N -0.684 118.567 119.300 -0.081 0.000 2.496 279 C HA 0.221 4.679 4.460 -0.003 0.000 0.281 279 C C 2.720 177.768 174.990 0.097 0.000 1.250 279 C CA 2.374 61.348 59.018 -0.072 0.000 1.717 279 C CB -1.592 25.988 27.740 -0.267 0.000 2.082 279 C HN 0.505 nan 8.230 nan 0.000 0.472 280 F N 1.115 121.098 119.950 0.054 0.000 2.163 280 F HA 0.273 4.799 4.527 -0.002 0.000 0.297 280 F C 1.691 177.546 175.800 0.092 0.000 1.094 280 F CA 1.249 59.307 58.000 0.097 0.000 1.290 280 F CB -1.264 37.826 39.000 0.150 0.000 1.017 280 F HN 0.526 nan 8.300 nan 0.000 0.483 281 G N -1.476 107.489 108.800 0.276 0.000 2.562 281 G HA2 0.395 4.353 3.960 -0.003 0.000 0.190 281 G HA3 0.395 4.353 3.960 -0.003 0.000 0.190 281 G C -1.377 173.621 174.900 0.164 0.000 1.196 281 G CA -0.624 44.589 45.100 0.189 0.000 0.986 281 G HN -0.006 nan 8.290 nan 0.000 0.512 282 E N -1.567 118.749 120.200 0.193 0.000 2.392 282 E HA 0.650 4.999 4.350 -0.003 0.000 0.269 282 E C -1.567 175.168 176.600 0.224 0.000 0.924 282 E CA -0.765 55.758 56.400 0.204 0.000 0.784 282 E CB 3.187 33.063 29.700 0.292 0.000 1.292 282 E HN 0.291 nan 8.360 nan 0.000 0.447 283 V N 1.690 121.713 119.914 0.181 0.000 2.567 283 V HA 0.377 4.495 4.120 -0.003 0.000 0.298 283 V C -1.520 174.639 176.094 0.108 0.000 1.047 283 V CA -0.862 61.534 62.300 0.160 0.000 0.880 283 V CB 0.810 32.678 31.823 0.076 0.000 1.009 283 V HN 0.597 nan 8.190 nan 0.000 0.429 284 W N 4.172 125.439 121.300 -0.055 0.000 2.761 284 W HA 0.718 5.377 4.660 -0.002 0.000 0.340 284 W C -0.017 176.440 176.519 -0.103 0.000 1.072 284 W CA -0.963 56.338 57.345 -0.073 0.000 1.215 284 W CB 1.866 31.267 29.460 -0.098 0.000 1.420 284 W HN 0.379 nan 8.180 nan 0.000 0.519 285 M N 3.703 123.346 119.600 0.072 0.000 2.061 285 M HA 0.532 5.011 4.480 -0.003 0.000 0.346 285 M C -0.221 176.030 176.300 -0.082 0.000 1.112 285 M CA 0.335 55.546 55.300 -0.148 0.000 1.021 285 M CB 0.007 32.315 32.600 -0.488 0.000 1.530 285 M HN 0.680 nan 8.290 nan 0.000 0.437 286 G N 3.589 112.358 108.800 -0.051 0.000 3.211 286 G HA2 0.746 4.705 3.960 -0.003 0.000 0.167 286 G HA3 0.746 4.705 3.960 -0.003 0.000 0.167 286 G C -1.177 173.727 174.900 0.008 0.000 1.212 286 G CA -0.295 44.800 45.100 -0.007 0.000 0.928 286 G HN 0.595 nan 8.290 nan 0.000 0.607 287 T N -1.081 113.511 114.554 0.064 0.000 2.916 287 T HA 0.481 4.829 4.350 -0.003 0.000 0.292 287 T C -1.911 172.928 174.700 0.233 0.000 1.055 287 T CA -0.314 61.863 62.100 0.128 0.000 1.009 287 T CB 2.525 71.446 68.868 0.088 0.000 1.118 287 T HN 0.521 nan 8.240 nan 0.000 0.497 288 W N 2.040 123.370 121.300 0.050 0.000 2.532 288 W HA 0.459 5.117 4.660 -0.003 0.000 0.321 288 W C 0.602 177.145 176.519 0.040 0.000 1.037 288 W CA -1.344 56.038 57.345 0.062 0.000 1.220 288 W CB -0.231 29.291 29.460 0.104 0.000 1.361 288 W HN 0.977 nan 8.180 nan 0.000 0.468 289 N N 1.938 120.702 118.700 0.108 0.000 2.757 289 N HA -0.377 4.361 4.740 -0.003 0.000 0.164 289 N C 1.094 176.563 175.510 -0.067 0.000 0.240 289 N CA 3.263 56.258 53.050 -0.092 0.000 1.823 289 N CB -1.330 36.934 38.487 -0.373 0.000 1.236 289 N HN 0.649 nan 8.380 nan 0.000 0.414 290 G N -1.376 107.347 108.800 -0.128 0.000 2.651 290 G HA2 0.266 4.224 3.960 -0.003 0.000 0.226 290 G HA3 0.266 4.224 3.960 -0.003 0.000 0.226 290 G C 0.642 175.524 174.900 -0.029 0.000 1.542 290 G CA 1.003 46.060 45.100 -0.070 0.000 0.868 290 G HN 0.626 nan 8.290 nan 0.000 0.588 291 T N -1.700 112.827 114.554 -0.044 0.000 2.990 291 T HA 0.440 4.788 4.350 -0.003 0.000 0.296 291 T C 0.094 174.824 174.700 0.050 0.000 1.189 291 T CA 0.975 63.077 62.100 0.004 0.000 0.938 291 T CB 0.200 69.064 68.868 -0.007 0.000 1.994 291 T HN 1.155 nan 8.240 nan 0.000 0.584 292 T N -0.082 114.526 114.554 0.090 0.000 2.422 292 T HA -0.135 4.214 4.350 -0.003 0.000 0.524 292 T C -0.179 174.676 174.700 0.259 0.000 0.835 292 T CA 0.233 62.454 62.100 0.202 0.000 2.787 292 T CB -1.534 67.495 68.868 0.267 0.000 1.749 292 T HN 0.989 nan 8.240 nan 0.000 0.524 293 R N 2.317 122.939 120.500 0.203 0.000 2.421 293 R HA 0.455 4.794 4.340 -0.003 0.000 0.305 293 R C 0.751 177.169 176.300 0.197 0.000 1.039 293 R CA -0.153 56.031 56.100 0.141 0.000 1.003 293 R CB 0.342 30.699 30.300 0.096 0.000 0.959 293 R HN 0.642 nan 8.270 nan 0.000 0.427 294 V N 1.048 121.030 119.914 0.113 0.000 3.229 294 V HA 0.978 5.096 4.120 -0.003 0.000 0.310 294 V C -0.538 175.559 176.094 0.005 0.000 1.206 294 V CA -0.727 61.635 62.300 0.104 0.000 1.051 294 V CB 1.615 33.501 31.823 0.105 0.000 1.183 294 V HN 0.863 nan 8.190 nan 0.000 0.466 295 A N 0.569 123.396 122.820 0.013 0.000 2.449 295 A HA 0.898 5.216 4.320 -0.003 0.000 0.302 295 A C -0.990 176.586 177.584 -0.013 0.000 1.048 295 A CA -0.622 51.440 52.037 0.042 0.000 0.708 295 A CB 1.379 20.471 19.000 0.154 0.000 1.274 295 A HN 0.931 nan 8.150 nan 0.000 0.410 296 I N 1.810 122.386 120.570 0.010 0.000 2.521 296 I HA 0.386 4.554 4.170 -0.003 0.000 0.277 296 I C 0.559 176.692 176.117 0.028 0.000 1.054 296 I CA -0.619 60.657 61.300 -0.039 0.000 1.117 296 I CB 1.510 39.414 38.000 -0.159 0.000 1.217 296 I HN 0.712 nan 8.210 nan 0.000 0.469 297 K N 3.886 124.321 120.400 0.058 0.000 2.292 297 K HA 0.500 4.819 4.320 -0.003 0.000 0.290 297 K C 0.365 177.143 176.600 0.297 0.000 1.083 297 K CA -0.452 55.927 56.287 0.152 0.000 0.918 297 K CB -0.073 32.483 32.500 0.093 0.000 1.089 297 K HN 0.691 nan 8.250 nan 0.000 0.473 298 T N -0.960 113.768 114.554 0.291 0.000 2.874 298 T HA 0.592 4.940 4.350 -0.003 0.000 0.281 298 T C 0.018 174.851 174.700 0.222 0.000 0.994 298 T CA -0.795 61.502 62.100 0.327 0.000 1.015 298 T CB 1.030 70.025 68.868 0.212 0.000 1.028 298 T HN 0.630 nan 8.240 nan 0.000 0.523 299 L N 0.979 122.116 121.223 -0.143 0.000 2.296 299 L HA 0.529 4.868 4.340 -0.003 0.000 0.286 299 L C 0.115 176.831 176.870 -0.258 0.000 1.023 299 L CA -0.662 53.762 54.840 -0.693 0.000 0.812 299 L CB 0.916 42.240 42.059 -1.225 0.000 1.223 299 L HN 0.754 nan 8.230 nan 0.000 0.421 300 K N 6.262 126.562 120.400 -0.166 0.000 2.416 300 K HA 0.199 4.517 4.320 -0.003 0.000 0.283 300 K C -2.135 174.411 176.600 -0.090 0.000 1.037 300 K CA -1.474 54.774 56.287 -0.066 0.000 0.995 300 K CB 0.520 33.013 32.500 -0.012 0.000 0.938 300 K HN 0.472 nan 8.250 nan 0.000 0.475 301 P HA -0.164 nan 4.420 nan 0.000 0.238 301 P C 0.327 177.594 177.300 -0.056 0.000 1.090 301 P CA 1.097 64.161 63.100 -0.059 0.000 0.944 301 P CB -0.017 31.663 31.700 -0.033 0.000 0.881 302 G N 2.763 111.518 108.800 -0.075 0.000 3.035 302 G HA2 -0.319 3.640 3.960 -0.003 0.000 0.242 302 G HA3 -0.319 3.640 3.960 -0.003 0.000 0.242 302 G C 0.933 175.796 174.900 -0.061 0.000 1.524 302 G CA 0.960 46.026 45.100 -0.057 0.000 1.038 302 G HN 0.748 nan 8.290 nan 0.000 0.561 303 T N 0.312 114.849 114.554 -0.028 0.000 12.649 303 T HA -0.431 3.918 4.350 -0.003 0.000 0.419 303 T C 1.233 175.934 174.700 0.001 0.000 1.441 303 T CA 4.368 66.468 62.100 -0.000 0.000 2.377 303 T CB -1.497 67.386 68.868 0.025 0.000 2.839 303 T HN 2.374 nan 8.240 nan 0.000 0.764 304 M N 1.912 121.498 119.600 -0.024 0.000 2.478 304 M HA 0.716 5.195 4.480 -0.003 0.000 0.327 304 M C 0.656 176.938 176.300 -0.030 0.000 1.187 304 M CA -0.454 54.834 55.300 -0.019 0.000 1.022 304 M CB 1.639 34.231 32.600 -0.013 0.000 1.629 304 M HN 0.540 nan 8.290 nan 0.000 0.461 305 S N 2.108 117.803 115.700 -0.007 0.000 2.687 305 S HA 0.092 4.561 4.470 -0.003 0.000 0.248 305 S C -1.799 172.802 174.600 0.001 0.000 1.390 305 S CA -0.612 57.585 58.200 -0.004 0.000 0.963 305 S CB -0.945 62.257 63.200 0.002 0.000 0.957 305 S HN 0.627 nan 8.310 nan 0.000 0.584 306 P HA -0.001 nan 4.420 nan 0.000 0.216 306 P C 1.134 178.455 177.300 0.036 0.000 1.153 306 P CA 0.936 64.043 63.100 0.012 0.000 0.844 306 P CB 0.048 31.750 31.700 0.003 0.000 0.787 307 E N -0.593 119.623 120.200 0.026 0.000 2.285 307 E HA 0.051 4.400 4.350 -0.003 0.000 0.194 307 E C 1.940 178.557 176.600 0.030 0.000 0.997 307 E CA 0.636 57.049 56.400 0.023 0.000 0.845 307 E CB -1.007 28.698 29.700 0.008 0.000 0.782 307 E HN 0.072 nan 8.360 nan 0.000 0.491 308 A N -0.874 121.973 122.820 0.045 0.000 2.209 308 A HA -0.063 4.255 4.320 -0.003 0.000 0.212 308 A C 1.235 178.915 177.584 0.160 0.000 1.158 308 A CA 0.658 52.726 52.037 0.051 0.000 0.742 308 A CB -0.259 18.759 19.000 0.030 0.000 0.790 308 A HN 0.248 nan 8.150 nan 0.000 0.472 309 F N -1.545 118.361 119.950 -0.074 0.000 2.706 309 F HA 0.375 4.900 4.527 -0.003 0.000 0.313 309 F C 1.014 176.776 175.800 -0.063 0.000 1.096 309 F CA -0.300 57.658 58.000 -0.069 0.000 1.219 309 F CB 0.575 39.548 39.000 -0.044 0.000 1.051 309 F HN 0.048 nan 8.300 nan 0.000 0.568 310 L N -0.078 121.169 121.223 0.040 0.000 2.791 310 L HA 0.156 4.494 4.340 -0.003 0.000 0.239 310 L C 1.291 178.119 176.870 -0.070 0.000 1.203 310 L CA 0.476 55.298 54.840 -0.031 0.000 1.002 310 L CB 0.112 42.170 42.059 -0.002 0.000 1.295 310 L HN 0.221 nan 8.230 nan 0.000 0.504 311 Q N -0.275 119.465 119.800 -0.101 0.000 2.462 311 Q HA -0.020 4.318 4.340 -0.003 0.000 0.224 311 Q C 2.017 177.915 176.000 -0.171 0.000 0.911 311 Q CA 0.911 56.647 55.803 -0.111 0.000 0.925 311 Q CB 0.433 29.118 28.738 -0.088 0.000 1.063 311 Q HN 0.543 nan 8.270 nan 0.000 0.572 312 E N 0.396 120.442 120.200 -0.256 0.000 2.472 312 E HA 0.012 4.361 4.350 -0.003 0.000 0.200 312 E C 1.332 177.745 176.600 -0.312 0.000 1.046 312 E CA 1.079 57.295 56.400 -0.306 0.000 0.871 312 E CB -0.345 29.082 29.700 -0.454 0.000 0.806 312 E HN 0.444 nan 8.360 nan 0.000 0.533 313 A N -0.805 121.848 122.820 -0.277 0.000 1.944 313 A HA 0.070 4.389 4.320 -0.003 0.000 0.207 313 A C 2.221 179.647 177.584 -0.264 0.000 1.265 313 A CA 0.937 52.804 52.037 -0.283 0.000 0.712 313 A CB 0.103 18.975 19.000 -0.214 0.000 0.915 313 A HN 0.300 nan 8.150 nan 0.000 0.470 314 Q N 0.445 120.141 119.800 -0.174 0.000 2.030 314 Q HA -0.166 4.172 4.340 -0.003 0.000 0.204 314 Q C 2.432 178.353 176.000 -0.132 0.000 0.986 314 Q CA 2.393 58.125 55.803 -0.118 0.000 0.843 314 Q CB -0.906 27.796 28.738 -0.059 0.000 0.904 314 Q HN 0.672 nan 8.270 nan 0.000 0.420 315 V N -1.724 118.101 119.914 -0.148 0.000 2.343 315 V HA -0.166 3.952 4.120 -0.003 0.000 0.247 315 V C 2.113 177.965 176.094 -0.403 0.000 1.051 315 V CA 2.042 64.226 62.300 -0.193 0.000 1.036 315 V CB -0.763 30.953 31.823 -0.179 0.000 0.654 315 V HN 0.255 nan 8.190 nan 0.000 0.451 316 M N -0.700 118.646 119.600 -0.422 0.000 2.682 316 M HA 0.060 4.538 4.480 -0.003 0.000 0.235 316 M C 1.760 177.775 176.300 -0.476 0.000 1.114 316 M CA 1.009 56.017 55.300 -0.488 0.000 1.053 316 M CB -0.194 32.147 32.600 -0.432 0.000 1.599 316 M HN 0.383 nan 8.290 nan 0.000 0.520 317 K N -0.831 119.330 120.400 -0.400 0.000 2.214 317 K HA 0.021 4.339 4.320 -0.003 0.000 0.201 317 K C 1.747 178.341 176.600 -0.010 0.000 1.049 317 K CA 0.471 56.554 56.287 -0.339 0.000 0.978 317 K CB 0.340 32.657 32.500 -0.304 0.000 0.842 317 K HN -0.005 nan 8.250 nan 0.000 0.474 318 K N 1.271 121.651 120.400 -0.032 0.000 1.984 318 K HA 0.028 4.347 4.320 -0.003 0.000 0.209 318 K C 0.443 177.047 176.600 0.006 0.000 1.046 318 K CA 0.770 57.081 56.287 0.041 0.000 0.934 318 K CB -0.298 32.254 32.500 0.087 0.000 0.717 318 K HN -0.029 nan 8.250 nan 0.000 0.438 319 L N 1.659 122.771 121.223 -0.185 0.000 2.525 319 L HA 0.024 4.362 4.340 -0.003 0.000 0.278 319 L C 0.277 177.114 176.870 -0.055 0.000 1.218 319 L CA 0.299 55.060 54.840 -0.132 0.000 0.878 319 L CB 0.189 41.954 42.059 -0.490 0.000 1.127 319 L HN 0.287 nan 8.230 nan 0.000 0.492 320 R N 2.627 123.090 120.500 -0.062 0.000 2.937 320 R HA 0.404 4.743 4.340 -0.003 0.000 0.273 320 R C -1.822 174.200 176.300 -0.463 0.000 1.176 320 R CA -0.770 55.236 56.100 -0.157 0.000 1.132 320 R CB 1.033 31.355 30.300 0.036 0.000 1.270 320 R HN 0.790 nan 8.270 nan 0.000 0.425 321 H N 1.121 119.907 119.070 -0.475 0.000 3.094 321 H HA 0.108 4.663 4.556 -0.003 0.000 0.335 321 H C -0.058 175.138 175.328 -0.219 0.000 1.254 321 H CA -0.276 55.471 56.048 -0.501 0.000 1.240 321 H CB 2.085 31.360 29.762 -0.813 0.000 1.936 321 H HN 0.726 nan 8.280 nan 0.000 0.536 322 E N 1.292 121.163 120.200 -0.547 0.000 2.187 322 E HA -0.196 4.152 4.350 -0.003 0.000 0.199 322 E C 0.485 177.027 176.600 -0.097 0.000 1.004 322 E CA 1.376 57.609 56.400 -0.278 0.000 0.813 322 E CB 0.284 29.797 29.700 -0.312 0.000 0.736 322 E HN 0.288 nan 8.360 nan 0.000 0.468 323 K N -0.546 119.884 120.400 0.050 0.000 2.402 323 K HA 0.168 4.487 4.320 -0.003 0.000 0.204 323 K C -0.603 176.057 176.600 0.100 0.000 1.056 323 K CA -0.105 56.257 56.287 0.126 0.000 1.069 323 K CB 0.819 33.441 32.500 0.203 0.000 0.888 323 K HN 0.001 nan 8.250 nan 0.000 0.546 324 L N 1.000 122.275 121.223 0.087 0.000 2.317 324 L HA 0.289 4.627 4.340 -0.003 0.000 0.281 324 L C 0.022 176.903 176.870 0.017 0.000 1.024 324 L CA -0.873 54.009 54.840 0.070 0.000 0.810 324 L CB 1.592 43.701 42.059 0.083 0.000 1.240 324 L HN -0.260 nan 8.230 nan 0.000 0.427 325 V N 3.338 123.260 119.914 0.012 0.000 2.557 325 V HA -0.016 4.102 4.120 -0.003 0.000 0.301 325 V C 0.452 176.506 176.094 -0.067 0.000 1.026 325 V CA -0.353 61.923 62.300 -0.041 0.000 1.137 325 V CB 0.038 31.829 31.823 -0.053 0.000 0.917 325 V HN 0.866 nan 8.190 nan 0.000 0.484 326 Q N 4.230 123.989 119.800 -0.068 0.000 2.286 326 Q HA 0.533 4.871 4.340 -0.003 0.000 0.257 326 Q C -0.569 175.380 176.000 -0.085 0.000 0.941 326 Q CA -0.935 54.860 55.803 -0.013 0.000 0.912 326 Q CB 1.231 30.060 28.738 0.153 0.000 1.192 326 Q HN 0.532 nan 8.270 nan 0.000 0.410 327 L N 3.634 124.799 121.223 -0.096 0.000 2.410 327 L HA -0.007 4.331 4.340 -0.003 0.000 0.273 327 L C -0.283 176.717 176.870 0.217 0.000 1.144 327 L CA 0.441 55.173 54.840 -0.180 0.000 0.863 327 L CB 0.069 41.791 42.059 -0.562 0.000 1.140 327 L HN 0.672 nan 8.230 nan 0.000 0.463 328 Y N 4.067 124.357 120.300 -0.016 0.000 2.479 328 Y HA 0.586 5.135 4.550 -0.002 0.000 0.283 328 Y C 0.965 176.909 175.900 0.074 0.000 1.109 328 Y CA 0.030 58.150 58.100 0.033 0.000 1.239 328 Y CB -0.182 38.101 38.460 -0.295 0.000 1.108 328 Y HN 0.682 nan 8.280 nan 0.000 0.548 329 A N -0.735 122.155 122.820 0.117 0.000 2.515 329 A HA 0.628 4.946 4.320 -0.003 0.000 0.292 329 A C -1.628 175.965 177.584 0.015 0.000 1.065 329 A CA -0.104 52.006 52.037 0.121 0.000 0.641 329 A CB 0.602 19.514 19.000 -0.146 0.000 1.306 329 A HN 0.156 nan 8.150 nan 0.000 0.441 330 V N -2.419 117.540 119.914 0.075 0.000 3.049 330 V HA 0.893 5.011 4.120 -0.003 0.000 0.309 330 V C -1.156 174.983 176.094 0.076 0.000 1.148 330 V CA -0.809 61.516 62.300 0.042 0.000 0.990 330 V CB 1.569 33.395 31.823 0.005 0.000 1.039 330 V HN 1.212 nan 8.190 nan 0.000 0.430 331 V N 3.321 123.280 119.914 0.075 0.000 2.326 331 V HA 0.468 4.587 4.120 -0.003 0.000 0.281 331 V C 0.644 176.743 176.094 0.008 0.000 1.015 331 V CA 0.363 62.679 62.300 0.026 0.000 0.823 331 V CB 1.609 33.409 31.823 -0.039 0.000 1.009 331 V HN 1.123 nan 8.190 nan 0.000 0.436 332 S N 2.873 118.580 115.700 0.013 0.000 2.979 332 S HA 0.546 5.015 4.470 -0.003 0.000 0.210 332 S C -0.190 174.405 174.600 -0.008 0.000 1.364 332 S CA -0.541 57.670 58.200 0.018 0.000 1.208 332 S CB -0.044 63.174 63.200 0.030 0.000 1.167 332 S HN 0.681 nan 8.310 nan 0.000 0.519 333 E N 2.754 122.927 120.200 -0.045 0.000 2.565 333 E HA 0.087 4.435 4.350 -0.003 0.000 0.343 333 E C -0.801 175.736 176.600 -0.106 0.000 0.968 333 E CA -0.241 56.121 56.400 -0.063 0.000 0.773 333 E CB 0.681 30.346 29.700 -0.058 0.000 1.513 333 E HN 0.511 nan 8.360 nan 0.000 0.384 334 E N 4.226 124.375 120.200 -0.085 0.000 3.250 334 E HA -0.074 4.274 4.350 -0.003 0.000 0.244 334 E C -1.753 174.774 176.600 -0.121 0.000 0.931 334 E CA -0.292 56.047 56.400 -0.101 0.000 0.954 334 E CB -0.386 29.269 29.700 -0.074 0.000 0.894 334 E HN 0.153 nan 8.360 nan 0.000 0.560 335 P HA 0.324 nan 4.420 nan 0.000 0.293 335 P C 0.067 177.206 177.300 -0.268 0.000 1.300 335 P CA -0.476 62.524 63.100 -0.167 0.000 0.792 335 P CB 0.771 32.407 31.700 -0.107 0.000 0.925 336 I N 3.692 124.190 120.570 -0.120 0.000 2.529 336 I HA 0.182 4.350 4.170 -0.003 0.000 0.284 336 I C 0.408 176.660 176.117 0.224 0.000 1.082 336 I CA -0.360 60.939 61.300 -0.001 0.000 1.406 336 I CB 0.084 38.178 38.000 0.156 0.000 1.405 336 I HN 0.353 nan 8.210 nan 0.000 0.548 337 Y N 5.296 125.658 120.300 0.104 0.000 2.587 337 Y HA 0.676 5.224 4.550 -0.003 0.000 0.337 337 Y C 0.052 175.994 175.900 0.069 0.000 1.065 337 Y CA -1.306 56.849 58.100 0.093 0.000 1.126 337 Y CB 2.579 41.055 38.460 0.026 0.000 1.279 337 Y HN 0.289 nan 8.280 nan 0.000 0.489 338 I N 2.502 123.185 120.570 0.189 0.000 2.534 338 I HA 0.262 4.430 4.170 -0.003 0.000 0.286 338 I C -1.227 174.857 176.117 -0.054 0.000 1.094 338 I CA -0.826 60.480 61.300 0.010 0.000 1.055 338 I CB 1.858 39.800 38.000 -0.096 0.000 1.225 338 I HN 0.202 nan 8.210 nan 0.000 0.435 339 V N 4.852 124.700 119.914 -0.110 0.000 2.481 339 V HA 0.620 4.738 4.120 -0.003 0.000 0.286 339 V C 0.499 176.453 176.094 -0.233 0.000 1.042 339 V CA -0.131 62.062 62.300 -0.179 0.000 0.928 339 V CB 1.645 33.288 31.823 -0.301 0.000 0.986 339 V HN 0.935 nan 8.190 nan 0.000 0.462 340 T N 0.538 114.906 114.554 -0.310 0.000 2.804 340 T HA 0.584 4.932 4.350 -0.003 0.000 0.290 340 T C -0.457 173.726 174.700 -0.861 0.000 1.099 340 T CA -0.924 60.880 62.100 -0.492 0.000 1.011 340 T CB 1.717 70.420 68.868 -0.276 0.000 1.291 340 T HN 0.801 nan 8.240 nan 0.000 0.523 341 E N 0.222 119.850 120.200 -0.953 0.000 2.404 341 E HA 0.219 4.567 4.350 -0.003 0.000 0.261 341 E C -1.213 175.276 176.600 -0.184 0.000 1.074 341 E CA -0.847 55.165 56.400 -0.646 0.000 0.917 341 E CB 0.299 29.835 29.700 -0.274 0.000 0.965 341 E HN 0.592 nan 8.360 nan 0.000 0.433 342 Y N 3.160 123.381 120.300 -0.131 0.000 2.313 342 Y HA 0.238 4.786 4.550 -0.003 0.000 0.332 342 Y C -0.696 175.175 175.900 -0.049 0.000 1.071 342 Y CA -1.234 56.826 58.100 -0.066 0.000 1.169 342 Y CB 1.030 39.487 38.460 -0.005 0.000 1.192 342 Y HN 0.468 nan 8.280 nan 0.000 0.487 343 M N 7.268 126.466 119.600 -0.671 0.000 2.044 343 M HA 0.182 4.660 4.480 -0.003 0.000 0.333 343 M C 0.599 176.354 176.300 -0.909 0.000 1.004 343 M CA -0.184 54.753 55.300 -0.604 0.000 0.954 343 M CB 0.870 33.277 32.600 -0.322 0.000 1.468 343 M HN 0.776 nan 8.290 nan 0.000 0.414 344 N N 1.117 119.346 118.700 -0.785 0.000 2.521 344 N HA -0.067 4.671 4.740 -0.003 0.000 0.188 344 N C 0.201 175.573 175.510 -0.229 0.000 1.146 344 N CA 0.307 53.019 53.050 -0.564 0.000 0.893 344 N CB 0.467 38.845 38.487 -0.182 0.000 0.975 344 N HN 0.370 nan 8.380 nan 0.000 0.451 345 K N 0.456 120.708 120.400 -0.246 0.000 2.619 345 K HA 0.222 4.541 4.320 -0.003 0.000 0.201 345 K C 0.631 177.159 176.600 -0.119 0.000 1.090 345 K CA 0.150 56.345 56.287 -0.153 0.000 1.063 345 K CB 1.232 33.585 32.500 -0.244 0.000 0.810 345 K HN 0.362 nan 8.250 nan 0.000 0.506 346 G N 1.316 110.045 108.800 -0.119 0.000 2.587 346 G HA2 -0.274 3.684 3.960 -0.003 0.000 0.212 346 G HA3 -0.274 3.684 3.960 -0.003 0.000 0.212 346 G C -0.205 174.652 174.900 -0.071 0.000 1.327 346 G CA -0.256 44.812 45.100 -0.054 0.000 0.898 346 G HN 0.256 nan 8.290 nan 0.000 0.551 347 S N -0.914 114.769 115.700 -0.028 0.000 2.655 347 S HA 0.614 5.082 4.470 -0.003 0.000 0.265 347 S C 1.562 176.163 174.600 0.001 0.000 1.240 347 S CA 0.026 58.208 58.200 -0.030 0.000 0.986 347 S CB 1.484 64.672 63.200 -0.020 0.000 0.985 347 S HN 1.316 nan 8.310 nan 0.000 0.562 348 L N -0.170 121.054 121.223 0.001 0.000 2.270 348 L HA 0.051 4.389 4.340 -0.003 0.000 0.210 348 L C 2.018 178.949 176.870 0.102 0.000 1.104 348 L CA 0.729 55.601 54.840 0.053 0.000 0.804 348 L CB -0.396 41.674 42.059 0.019 0.000 0.937 348 L HN 0.658 nan 8.230 nan 0.000 0.450 349 L N 0.256 121.512 121.223 0.056 0.000 2.056 349 L HA -0.184 4.154 4.340 -0.003 0.000 0.207 349 L C 1.962 178.871 176.870 0.065 0.000 1.078 349 L CA 1.833 56.707 54.840 0.056 0.000 0.749 349 L CB -0.866 41.206 42.059 0.021 0.000 0.901 349 L HN 0.239 nan 8.230 nan 0.000 0.433 350 D N -1.515 118.927 120.400 0.070 0.000 2.183 350 D HA -0.190 4.448 4.640 -0.003 0.000 0.203 350 D C 2.009 178.376 176.300 0.112 0.000 0.969 350 D CA 0.933 54.975 54.000 0.069 0.000 0.842 350 D CB -0.262 40.573 40.800 0.057 0.000 0.957 350 D HN 0.295 nan 8.370 nan 0.000 0.484 351 F N 0.795 120.737 119.950 -0.014 0.000 2.146 351 F HA -0.081 4.445 4.527 -0.002 0.000 0.298 351 F C 1.917 177.713 175.800 -0.005 0.000 1.096 351 F CA 0.674 58.669 58.000 -0.009 0.000 1.275 351 F CB -0.045 38.948 39.000 -0.012 0.000 1.008 351 F HN -0.131 nan 8.300 nan 0.000 0.480 352 L N 0.380 121.649 121.223 0.077 0.000 2.156 352 L HA -0.109 4.230 4.340 -0.003 0.000 0.208 352 L C 2.137 178.964 176.870 -0.072 0.000 1.095 352 L CA 1.703 56.537 54.840 -0.010 0.000 0.770 352 L CB -0.890 41.201 42.059 0.054 0.000 0.914 352 L HN 0.045 nan 8.230 nan 0.000 0.439 353 K N -1.310 119.066 120.400 -0.040 0.000 2.365 353 K HA 0.102 4.420 4.320 -0.003 0.000 0.197 353 K C 1.186 177.738 176.600 -0.079 0.000 1.042 353 K CA 0.415 56.675 56.287 -0.045 0.000 0.987 353 K CB -0.007 32.488 32.500 -0.008 0.000 0.779 353 K HN 0.378 nan 8.250 nan 0.000 0.484 354 G N 0.367 109.100 108.800 -0.112 0.000 2.510 354 G HA2 -0.047 3.911 3.960 -0.003 0.000 0.280 354 G HA3 -0.047 3.911 3.960 -0.003 0.000 0.280 354 G C 0.434 175.239 174.900 -0.157 0.000 1.386 354 G CA -0.303 44.728 45.100 -0.114 0.000 1.047 354 G HN 0.144 nan 8.290 nan 0.000 0.527 355 E N -1.164 118.966 120.200 -0.116 0.000 2.033 355 E HA -0.185 4.164 4.350 -0.003 0.000 0.199 355 E C 2.321 178.840 176.600 -0.134 0.000 1.011 355 E CA 1.933 58.275 56.400 -0.096 0.000 0.815 355 E CB -0.432 29.257 29.700 -0.019 0.000 0.755 355 E HN 0.384 nan 8.360 nan 0.000 0.451 356 T N -0.185 114.273 114.554 -0.160 0.000 2.897 356 T HA -0.100 4.249 4.350 -0.003 0.000 0.271 356 T C 1.489 175.988 174.700 -0.334 0.000 1.084 356 T CA 0.932 62.914 62.100 -0.196 0.000 1.123 356 T CB -0.454 68.209 68.868 -0.342 0.000 0.865 356 T HN 0.449 nan 8.240 nan 0.000 0.496 357 G N 2.156 110.704 108.800 -0.419 0.000 2.432 357 G HA2 -0.209 3.750 3.960 -0.003 0.000 0.219 357 G HA3 -0.209 3.750 3.960 -0.003 0.000 0.219 357 G C 1.434 176.195 174.900 -0.231 0.000 1.135 357 G CA 0.862 45.763 45.100 -0.332 0.000 0.767 357 G HN 0.616 nan 8.290 nan 0.000 0.550 358 K N -0.446 119.757 120.400 -0.328 0.000 2.486 358 K HA 0.033 4.352 4.320 -0.003 0.000 0.194 358 K C 1.282 177.645 176.600 -0.395 0.000 1.033 358 K CA 0.542 56.605 56.287 -0.374 0.000 1.004 358 K CB -0.239 31.980 32.500 -0.468 0.000 0.798 358 K HN 0.390 nan 8.250 nan 0.000 0.495 359 Y N 1.624 121.884 120.300 -0.068 0.000 2.500 359 Y HA 0.255 4.804 4.550 -0.001 0.000 0.270 359 Y C 0.663 176.548 175.900 -0.025 0.000 1.134 359 Y CA -0.579 57.497 58.100 -0.040 0.000 1.293 359 Y CB 0.022 38.459 38.460 -0.038 0.000 1.063 359 Y HN -0.143 nan 8.280 nan 0.000 0.534 360 L N 2.761 124.022 121.223 0.063 0.000 2.628 360 L HA -0.027 4.312 4.340 -0.003 0.000 0.274 360 L C 0.317 177.218 176.870 0.051 0.000 1.209 360 L CA 0.360 55.231 54.840 0.051 0.000 0.930 360 L CB 0.040 42.112 42.059 0.022 0.000 1.183 360 L HN 0.065 nan 8.230 nan 0.000 0.492 361 R N 2.443 122.982 120.500 0.064 0.000 2.758 361 R HA 0.261 4.599 4.340 -0.003 0.000 0.265 361 R C 0.809 177.131 176.300 0.037 0.000 1.016 361 R CA -1.047 55.097 56.100 0.074 0.000 1.040 361 R CB 0.905 31.272 30.300 0.112 0.000 1.152 361 R HN 0.407 nan 8.270 nan 0.000 0.503 362 L N 2.708 123.948 121.223 0.028 0.000 2.021 362 L HA -0.165 4.174 4.340 -0.003 0.000 0.215 362 L C -0.880 175.993 176.870 0.005 0.000 1.074 362 L CA 2.241 57.075 54.840 -0.010 0.000 0.760 362 L CB -1.103 40.940 42.059 -0.027 0.000 0.889 362 L HN 0.536 nan 8.230 nan 0.000 0.433 363 P HA -0.234 nan 4.420 nan 0.000 0.218 363 P C 1.385 178.691 177.300 0.010 0.000 1.152 363 P CA 1.500 64.498 63.100 -0.172 0.000 0.857 363 P CB 0.041 31.482 31.700 -0.432 0.000 0.787 364 Q N -1.429 118.378 119.800 0.011 0.000 2.137 364 Q HA 0.011 4.350 4.340 -0.003 0.000 0.198 364 Q C 2.167 178.200 176.000 0.055 0.000 0.960 364 Q CA 1.062 56.892 55.803 0.045 0.000 0.847 364 Q CB -0.899 27.878 28.738 0.065 0.000 0.915 364 Q HN 0.236 nan 8.270 nan 0.000 0.448 365 L N -0.780 120.468 121.223 0.041 0.000 2.027 365 L HA -0.135 4.203 4.340 -0.003 0.000 0.206 365 L C 2.101 178.973 176.870 0.003 0.000 1.074 365 L CA 0.694 55.550 54.840 0.026 0.000 0.745 365 L CB -0.530 41.532 42.059 0.006 0.000 0.898 365 L HN 0.073 nan 8.230 nan 0.000 0.433 366 V N -0.215 119.689 119.914 -0.017 0.000 2.392 366 V HA -0.319 3.799 4.120 -0.003 0.000 0.249 366 V C 2.310 178.411 176.094 0.012 0.000 1.059 366 V CA 1.955 64.211 62.300 -0.073 0.000 1.051 366 V CB -0.505 31.203 31.823 -0.192 0.000 0.658 366 V HN 0.520 nan 8.190 nan 0.000 0.455 367 D N 0.030 120.465 120.400 0.058 0.000 2.078 367 D HA -0.188 4.451 4.640 -0.003 0.000 0.193 367 D C 2.252 178.590 176.300 0.064 0.000 0.990 367 D CA 1.833 55.873 54.000 0.067 0.000 0.827 367 D CB -0.105 40.734 40.800 0.065 0.000 0.975 367 D HN 0.377 nan 8.370 nan 0.000 0.451 368 M N 0.696 120.330 119.600 0.056 0.000 2.143 368 M HA -0.195 4.284 4.480 -0.003 0.000 0.258 368 M C 2.432 178.781 176.300 0.082 0.000 1.071 368 M CA 1.794 57.127 55.300 0.055 0.000 1.088 368 M CB -0.638 31.991 32.600 0.047 0.000 1.360 368 M HN 0.044 nan 8.290 nan 0.000 0.404 369 S N 0.679 116.431 115.700 0.086 0.000 2.402 369 S HA -0.006 4.462 4.470 -0.003 0.000 0.229 369 S C 2.067 176.856 174.600 0.315 0.000 1.021 369 S CA 0.919 59.215 58.200 0.161 0.000 0.974 369 S CB -0.529 62.718 63.200 0.079 0.000 0.800 369 S HN 0.491 nan 8.310 nan 0.000 0.484 370 A N 1.231 124.167 122.820 0.192 0.000 2.067 370 A HA 0.078 4.397 4.320 -0.003 0.000 0.217 370 A C 2.233 179.901 177.584 0.139 0.000 1.156 370 A CA 0.840 52.977 52.037 0.166 0.000 0.683 370 A CB -0.434 18.627 19.000 0.102 0.000 0.808 370 A HN 0.673 nan 8.150 nan 0.000 0.455 371 Q N -0.626 119.249 119.800 0.124 0.000 2.163 371 Q HA 0.100 4.439 4.340 -0.003 0.000 0.198 371 Q C 1.800 177.866 176.000 0.111 0.000 0.954 371 Q CA 0.961 56.824 55.803 0.100 0.000 0.851 371 Q CB -0.172 28.605 28.738 0.065 0.000 0.928 371 Q HN 0.682 nan 8.270 nan 0.000 0.459 372 I N 1.046 121.705 120.570 0.147 0.000 2.226 372 I HA -0.252 3.916 4.170 -0.003 0.000 0.245 372 I C 2.319 178.524 176.117 0.146 0.000 1.100 372 I CA 1.122 62.517 61.300 0.158 0.000 1.374 372 I CB -0.231 37.912 38.000 0.238 0.000 1.057 372 I HN 0.147 nan 8.210 nan 0.000 0.413 373 A N -0.666 122.276 122.820 0.203 0.000 2.014 373 A HA -0.158 4.160 4.320 -0.003 0.000 0.218 373 A C 2.424 180.025 177.584 0.029 0.000 1.163 373 A CA 1.612 53.672 52.037 0.038 0.000 0.652 373 A CB -0.558 18.410 19.000 -0.053 0.000 0.808 373 A HN 0.381 nan 8.150 nan 0.000 0.449 374 S N -0.232 115.512 115.700 0.074 0.000 2.368 374 S HA -0.047 4.421 4.470 -0.003 0.000 0.225 374 S C 2.011 176.610 174.600 -0.002 0.000 1.030 374 S CA 1.844 60.104 58.200 0.100 0.000 0.999 374 S CB -0.552 62.754 63.200 0.177 0.000 0.844 374 S HN 0.638 nan 8.310 nan 0.000 0.459 375 G N 1.050 109.826 108.800 -0.040 0.000 2.403 375 G HA2 -0.077 3.882 3.960 -0.003 0.000 0.216 375 G HA3 -0.077 3.882 3.960 -0.003 0.000 0.216 375 G C 1.416 176.190 174.900 -0.211 0.000 1.154 375 G CA 0.676 45.667 45.100 -0.180 0.000 0.784 375 G HN 0.436 nan 8.290 nan 0.000 0.538 376 M N 1.162 120.574 119.600 -0.313 0.000 2.394 376 M HA 0.177 4.655 4.480 -0.003 0.000 0.264 376 M C 2.792 178.818 176.300 -0.455 0.000 1.073 376 M CA 0.746 55.666 55.300 -0.634 0.000 1.111 376 M CB -0.794 30.886 32.600 -1.533 0.000 1.401 376 M HN 0.320 nan 8.290 nan 0.000 0.448 377 A N -1.034 121.685 122.820 -0.169 0.000 1.930 377 A HA -0.175 4.144 4.320 -0.003 0.000 0.215 377 A C 2.105 179.677 177.584 -0.021 0.000 1.176 377 A CA 0.870 52.915 52.037 0.014 0.000 0.632 377 A CB -0.908 18.140 19.000 0.080 0.000 0.819 377 A HN 0.475 nan 8.150 nan 0.000 0.445 378 Y N 0.316 120.465 120.300 -0.252 0.000 2.181 378 Y HA -0.166 4.382 4.550 -0.003 0.000 0.288 378 Y C 2.281 178.114 175.900 -0.112 0.000 1.146 378 Y CA 1.946 59.893 58.100 -0.255 0.000 1.164 378 Y CB -0.275 37.784 38.460 -0.669 0.000 0.982 378 Y HN 0.054 nan 8.280 nan 0.000 0.515 379 V N 0.748 120.686 119.914 0.039 0.000 2.469 379 V HA -0.312 3.806 4.120 -0.003 0.000 0.251 379 V C 2.339 178.464 176.094 0.051 0.000 1.064 379 V CA 2.348 64.697 62.300 0.080 0.000 1.066 379 V CB -0.539 31.373 31.823 0.148 0.000 0.667 379 V HN 0.526 nan 8.190 nan 0.000 0.461 380 E N -0.251 119.955 120.200 0.009 0.000 2.028 380 E HA -0.203 4.145 4.350 -0.003 0.000 0.190 380 E C 2.510 179.121 176.600 0.017 0.000 0.984 380 E CA 0.974 57.412 56.400 0.063 0.000 0.800 380 E CB -0.067 29.707 29.700 0.124 0.000 0.758 380 E HN 0.473 nan 8.360 nan 0.000 0.448 381 R N -0.235 120.238 120.500 -0.046 0.000 2.113 381 R HA -0.161 4.177 4.340 -0.003 0.000 0.244 381 R C 2.168 178.406 176.300 -0.103 0.000 1.142 381 R CA 1.761 57.810 56.100 -0.085 0.000 0.953 381 R CB -0.223 29.986 30.300 -0.152 0.000 0.860 381 R HN 0.299 nan 8.270 nan 0.000 0.438 382 M N 0.749 120.249 119.600 -0.167 0.000 2.686 382 M HA -0.020 4.458 4.480 -0.003 0.000 0.246 382 M C 0.066 176.420 176.300 0.091 0.000 1.096 382 M CA 0.552 55.822 55.300 -0.052 0.000 1.076 382 M CB -0.846 31.717 32.600 -0.062 0.000 1.504 382 M HN 0.187 nan 8.290 nan 0.000 0.524 383 N N -0.023 118.703 118.700 0.044 0.000 2.754 383 N HA -0.221 4.517 4.740 -0.003 0.000 0.248 383 N C -0.913 174.549 175.510 -0.080 0.000 1.093 383 N CA 0.655 53.699 53.050 -0.009 0.000 0.699 383 N CB -1.476 36.974 38.487 -0.062 0.000 1.016 383 N HN 0.363 nan 8.380 nan 0.000 0.552 384 Y N -0.849 119.460 120.300 0.016 0.000 2.565 384 Y HA 0.704 5.252 4.550 -0.003 0.000 0.325 384 Y C 1.046 177.013 175.900 0.111 0.000 1.221 384 Y CA -0.566 57.572 58.100 0.063 0.000 1.316 384 Y CB 1.169 39.675 38.460 0.077 0.000 1.404 384 Y HN -0.158 nan 8.280 nan 0.000 0.527 385 V N -0.383 119.745 119.914 0.356 0.000 3.012 385 V HA 0.144 4.262 4.120 -0.003 0.000 0.307 385 V C 0.084 176.357 176.094 0.299 0.000 1.166 385 V CA -0.788 61.678 62.300 0.277 0.000 0.974 385 V CB 1.866 33.812 31.823 0.206 0.000 1.040 385 V HN 0.910 nan 8.190 nan 0.000 0.428 386 H N 2.106 121.237 119.070 0.102 0.000 2.406 386 H HA 0.231 4.785 4.556 -0.003 0.000 0.304 386 H C 1.516 176.780 175.328 -0.108 0.000 1.042 386 H CA 1.409 57.416 56.048 -0.069 0.000 1.360 386 H CB 0.603 30.211 29.762 -0.257 0.000 1.448 386 H HN 0.724 nan 8.280 nan 0.000 0.553 387 R N -0.690 119.798 120.500 -0.020 0.000 3.415 387 R HA -0.177 4.162 4.340 -0.003 0.000 0.433 387 R C -0.653 175.560 176.300 -0.145 0.000 0.524 387 R CA 1.469 57.395 56.100 -0.289 0.000 1.484 387 R CB -1.244 28.696 30.300 -0.600 0.000 2.053 387 R HN 0.368 nan 8.270 nan 0.000 0.346 388 D N 0.328 120.730 120.400 0.003 0.000 2.846 388 D HA 0.214 4.852 4.640 -0.003 0.000 0.279 388 D C -1.575 174.871 176.300 0.243 0.000 1.222 388 D CA -0.411 53.635 54.000 0.075 0.000 0.769 388 D CB 0.667 41.439 40.800 -0.046 0.000 1.299 388 D HN 0.074 nan 8.370 nan 0.000 0.537 389 L N 3.689 125.072 121.223 0.268 0.000 2.259 389 L HA 0.610 4.948 4.340 -0.003 0.000 0.288 389 L C -0.244 176.670 176.870 0.074 0.000 1.051 389 L CA 0.176 55.051 54.840 0.059 0.000 0.824 389 L CB -0.101 41.980 42.059 0.036 0.000 1.206 389 L HN 0.404 nan 8.230 nan 0.000 0.429 390 R N 3.442 123.907 120.500 -0.059 0.000 2.829 390 R HA 0.738 5.076 4.340 -0.003 0.000 0.267 390 R C -0.020 176.207 176.300 -0.122 0.000 1.051 390 R CA -0.379 55.655 56.100 -0.110 0.000 0.927 390 R CB 0.388 30.304 30.300 -0.641 0.000 1.292 390 R HN 0.208 nan 8.270 nan 0.000 0.445 391 A N 0.360 123.132 122.820 -0.081 0.000 1.968 391 A HA 0.073 4.391 4.320 -0.003 0.000 0.217 391 A C 2.095 179.638 177.584 -0.069 0.000 1.169 391 A CA 1.619 53.637 52.037 -0.032 0.000 0.638 391 A CB -0.884 18.145 19.000 0.047 0.000 0.812 391 A HN 0.766 nan 8.150 nan 0.000 0.446 392 A N -0.282 122.459 122.820 -0.132 0.000 2.172 392 A HA -0.078 4.241 4.320 -0.003 0.000 0.216 392 A C 1.273 178.802 177.584 -0.092 0.000 1.154 392 A CA 1.377 53.346 52.037 -0.113 0.000 0.701 392 A CB -0.347 18.556 19.000 -0.162 0.000 0.789 392 A HN 0.458 nan 8.150 nan 0.000 0.465 393 N N -0.258 118.383 118.700 -0.098 0.000 2.275 393 N HA 0.237 4.976 4.740 -0.003 0.000 0.236 393 N C -0.744 174.722 175.510 -0.073 0.000 1.154 393 N CA 0.086 53.097 53.050 -0.065 0.000 0.866 393 N CB 0.618 39.084 38.487 -0.035 0.000 1.093 393 N HN 0.250 nan 8.380 nan 0.000 0.515 394 I N 1.291 121.818 120.570 -0.070 0.000 2.433 394 I HA 0.369 4.537 4.170 -0.003 0.000 0.292 394 I C -0.093 175.983 176.117 -0.069 0.000 1.001 394 I CA -0.596 60.662 61.300 -0.068 0.000 1.119 394 I CB 1.768 39.735 38.000 -0.055 0.000 1.289 394 I HN -0.218 nan 8.210 nan 0.000 0.438 395 L N 5.901 127.074 121.223 -0.083 0.000 2.317 395 L HA 0.585 4.924 4.340 -0.003 0.000 0.281 395 L C -0.233 176.546 176.870 -0.153 0.000 1.024 395 L CA -0.874 53.898 54.840 -0.113 0.000 0.810 395 L CB 2.061 44.051 42.059 -0.115 0.000 1.240 395 L HN 0.234 nan 8.230 nan 0.000 0.427 396 V N 1.492 121.274 119.914 -0.221 0.000 2.532 396 V HA 0.720 4.838 4.120 -0.003 0.000 0.295 396 V C 0.607 176.514 176.094 -0.311 0.000 1.041 396 V CA -0.404 61.703 62.300 -0.321 0.000 0.926 396 V CB 1.343 32.802 31.823 -0.607 0.000 0.992 396 V HN 0.891 nan 8.190 nan 0.000 0.457 397 G N 1.717 110.356 108.800 -0.269 0.000 2.938 397 G HA2 0.578 4.536 3.960 -0.003 0.000 0.258 397 G HA3 0.578 4.536 3.960 -0.003 0.000 0.258 397 G C -0.737 174.046 174.900 -0.196 0.000 1.356 397 G CA -0.503 44.465 45.100 -0.219 0.000 1.052 397 G HN 0.622 nan 8.290 nan 0.000 0.550 398 E N -0.064 120.061 120.200 -0.125 0.000 2.404 398 E HA 0.142 4.491 4.350 -0.003 0.000 0.261 398 E C 0.792 177.353 176.600 -0.065 0.000 1.074 398 E CA 0.280 56.635 56.400 -0.076 0.000 0.917 398 E CB 0.247 29.926 29.700 -0.035 0.000 0.965 398 E HN 0.595 nan 8.360 nan 0.000 0.433 399 N N 3.212 121.891 118.700 -0.035 0.000 2.780 399 N HA -0.230 4.508 4.740 -0.003 0.000 0.247 399 N C -0.547 174.947 175.510 -0.028 0.000 1.076 399 N CA 0.515 53.555 53.050 -0.017 0.000 0.688 399 N CB -0.877 37.602 38.487 -0.013 0.000 0.957 399 N HN 0.694 nan 8.380 nan 0.000 0.551 400 L N -1.553 119.645 121.223 -0.043 0.000 3.983 400 L HA -0.286 4.053 4.340 -0.003 0.000 0.453 400 L C 0.189 177.014 176.870 -0.074 0.000 1.119 400 L CA 0.626 55.430 54.840 -0.060 0.000 0.924 400 L CB -1.444 40.631 42.059 0.026 0.000 1.831 400 L HN 0.142 nan 8.230 nan 0.000 1.001 401 V N -0.772 119.085 119.914 -0.095 0.000 2.637 401 V HA 0.048 4.166 4.120 -0.003 0.000 0.296 401 V C 0.754 176.784 176.094 -0.105 0.000 1.046 401 V CA -0.057 62.197 62.300 -0.077 0.000 1.066 401 V CB 1.368 33.148 31.823 -0.073 0.000 0.968 401 V HN 0.366 nan 8.190 nan 0.000 0.483 402 C N 5.414 124.675 119.300 -0.064 0.000 2.455 402 C HA 0.656 5.115 4.460 -0.003 0.000 0.320 402 C C 0.015 174.980 174.990 -0.041 0.000 1.226 402 C CA -1.142 57.838 59.018 -0.064 0.000 1.569 402 C CB 1.048 28.771 27.740 -0.029 0.000 2.200 402 C HN 0.915 nan 8.230 nan 0.000 0.491 403 K N 2.001 122.369 120.400 -0.054 0.000 2.426 403 K HA 0.664 4.982 4.320 -0.003 0.000 0.251 403 K C -1.134 175.442 176.600 -0.040 0.000 0.941 403 K CA -0.637 55.632 56.287 -0.031 0.000 0.808 403 K CB 1.995 34.475 32.500 -0.032 0.000 1.265 403 K HN 0.386 nan 8.250 nan 0.000 0.432 404 V N 1.723 121.617 119.914 -0.034 0.000 2.775 404 V HA 0.520 4.638 4.120 -0.003 0.000 0.299 404 V C 0.281 176.378 176.094 0.006 0.000 1.062 404 V CA 0.115 62.364 62.300 -0.085 0.000 1.063 404 V CB 0.993 32.712 31.823 -0.174 0.000 0.994 404 V HN 1.040 nan 8.190 nan 0.000 0.483 405 A N 1.989 124.810 122.820 0.001 0.000 3.742 405 A HA 0.588 4.907 4.320 -0.003 0.000 0.282 405 A C -0.176 177.479 177.584 0.118 0.000 1.117 405 A CA -0.182 51.914 52.037 0.097 0.000 0.624 405 A CB 0.282 19.296 19.000 0.022 0.000 1.548 405 A HN 0.679 nan 8.150 nan 0.000 0.723 406 D N -0.531 119.914 120.400 0.076 0.000 2.713 406 D HA -0.160 4.478 4.640 -0.003 0.000 0.231 406 D C -0.201 176.059 176.300 -0.068 0.000 1.173 406 D CA 1.079 55.093 54.000 0.023 0.000 0.628 406 D CB -1.021 39.789 40.800 0.018 0.000 1.033 406 D HN 0.327 nan 8.370 nan 0.000 0.419 427 P HA 0.327 nan 4.420 nan 0.000 0.227 427 P C 1.217 178.723 177.300 0.343 0.000 1.801 427 P CA 0.013 63.287 63.100 0.290 0.000 0.971 427 P CB 0.298 32.125 31.700 0.211 0.000 1.653 428 I N 0.711 121.410 120.570 0.215 0.000 2.335 428 I HA -0.226 3.943 4.170 -0.003 0.000 0.251 428 I C 1.923 178.117 176.117 0.128 0.000 1.129 428 I CA 1.353 62.724 61.300 0.119 0.000 1.402 428 I CB -0.462 37.552 38.000 0.024 0.000 1.069 428 I HN 0.182 nan 8.210 nan 0.000 0.424 429 K N -0.790 119.713 120.400 0.173 0.000 2.147 429 K HA -0.187 4.131 4.320 -0.003 0.000 0.205 429 K C 1.910 178.581 176.600 0.119 0.000 1.049 429 K CA 1.199 57.515 56.287 0.049 0.000 0.936 429 K CB -0.064 32.347 32.500 -0.149 0.000 0.722 429 K HN 0.410 nan 8.250 nan 0.000 0.446 430 W N 1.212 122.663 121.300 0.251 0.000 3.077 430 W HA 0.081 4.738 4.660 -0.004 0.000 0.266 430 W C 0.128 176.874 176.519 0.379 0.000 1.300 430 W CA 0.149 57.679 57.345 0.307 0.000 1.586 430 W CB 0.281 29.877 29.460 0.226 0.000 1.103 430 W HN -0.135 nan 8.180 nan 0.000 0.652 431 T N 1.222 116.030 114.554 0.424 0.000 2.837 431 T HA 0.501 4.849 4.350 -0.003 0.000 0.285 431 T C 0.298 174.815 174.700 -0.304 0.000 0.984 431 T CA -0.423 61.796 62.100 0.199 0.000 1.049 431 T CB 2.051 71.014 68.868 0.158 0.000 0.947 431 T HN -0.053 nan 8.240 nan 0.000 0.472 432 A N 5.240 127.682 122.820 -0.631 0.000 2.462 432 A HA 0.368 4.686 4.320 -0.003 0.000 0.243 432 A C -0.722 176.314 177.584 -0.914 0.000 1.076 432 A CA -1.197 49.975 52.037 -1.443 0.000 0.773 432 A CB -0.049 18.528 19.000 -0.706 0.000 1.010 432 A HN 0.578 nan 8.150 nan 0.000 0.493 433 P HA -0.261 nan 4.420 nan 0.000 0.216 433 P C 1.103 178.106 177.300 -0.494 0.000 1.153 433 P CA 1.831 64.580 63.100 -0.585 0.000 0.858 433 P CB 0.019 31.441 31.700 -0.463 0.000 0.789 434 E N 0.447 120.412 120.200 -0.393 0.000 2.268 434 E HA -0.105 4.243 4.350 -0.003 0.000 0.195 434 E C 1.838 178.248 176.600 -0.317 0.000 0.995 434 E CA 1.302 57.566 56.400 -0.226 0.000 0.836 434 E CB -0.776 28.880 29.700 -0.073 0.000 0.763 434 E HN 0.182 nan 8.360 nan 0.000 0.491 435 A N 1.952 124.475 122.820 -0.494 0.000 1.861 435 A HA 0.285 4.603 4.320 -0.003 0.000 0.212 435 A C 2.536 179.729 177.584 -0.651 0.000 1.199 435 A CA 1.446 52.981 52.037 -0.836 0.000 0.613 435 A CB -0.737 17.533 19.000 -1.215 0.000 0.846 435 A HN 0.362 nan 8.150 nan 0.000 0.446 436 A N -0.735 121.805 122.820 -0.465 0.000 2.032 436 A HA -0.041 4.277 4.320 -0.003 0.000 0.221 436 A C 2.024 179.425 177.584 -0.305 0.000 1.165 436 A CA 1.766 53.626 52.037 -0.297 0.000 0.645 436 A CB -0.401 18.434 19.000 -0.275 0.000 0.807 436 A HN 0.478 nan 8.150 nan 0.000 0.453 437 L N -4.030 116.910 121.223 -0.472 0.000 2.547 437 L HA 0.160 4.499 4.340 -0.003 0.000 0.218 437 L C 1.470 178.100 176.870 -0.400 0.000 1.048 437 L CA 0.346 54.830 54.840 -0.593 0.000 0.859 437 L CB 0.267 41.640 42.059 -1.144 0.000 1.128 437 L HN 0.388 nan 8.230 nan 0.000 0.483 438 Y N -0.406 119.815 120.300 -0.133 0.000 2.453 438 Y HA 0.428 4.977 4.550 -0.002 0.000 0.247 438 Y C 1.622 177.462 175.900 -0.100 0.000 1.124 438 Y CA -0.335 57.704 58.100 -0.102 0.000 1.243 438 Y CB 0.113 38.511 38.460 -0.103 0.000 1.213 438 Y HN 0.144 nan 8.280 nan 0.000 0.523 439 G N 1.381 110.148 108.800 -0.054 0.000 2.160 439 G HA2 -0.341 3.617 3.960 -0.003 0.000 0.251 439 G HA3 -0.341 3.617 3.960 -0.003 0.000 0.251 439 G C 0.538 175.376 174.900 -0.104 0.000 1.008 439 G CA -0.083 44.977 45.100 -0.065 0.000 0.724 439 G HN 0.399 nan 8.290 nan 0.000 0.514 440 R N -0.163 120.217 120.500 -0.201 0.000 4.518 440 R HA 0.327 4.665 4.340 -0.003 0.000 0.243 440 R C -0.114 176.101 176.300 -0.141 0.000 1.720 440 R CA -0.446 55.594 56.100 -0.101 0.000 1.526 440 R CB -0.234 30.045 30.300 -0.035 0.000 1.425 440 R HN 0.333 nan 8.270 nan 0.000 0.787 441 F N 1.266 121.246 119.950 0.051 0.000 2.533 441 F HA -0.021 4.504 4.527 -0.003 0.000 0.378 441 F C 1.531 177.378 175.800 0.077 0.000 1.070 441 F CA 0.324 58.364 58.000 0.067 0.000 1.172 441 F CB 0.429 39.470 39.000 0.068 0.000 1.085 441 F HN 0.195 nan 8.300 nan 0.000 0.552 442 T N 0.321 115.024 114.554 0.248 0.000 2.883 442 T HA 0.361 4.709 4.350 -0.003 0.000 0.284 442 T C 0.767 175.613 174.700 0.243 0.000 1.041 442 T CA -0.798 61.421 62.100 0.199 0.000 1.007 442 T CB 1.374 70.324 68.868 0.136 0.000 1.220 442 T HN 0.434 nan 8.240 nan 0.000 0.552 443 I N 0.664 121.366 120.570 0.219 0.000 2.361 443 I HA -0.038 4.130 4.170 -0.003 0.000 0.251 443 I C 2.025 178.329 176.117 0.312 0.000 1.133 443 I CA 1.473 62.940 61.300 0.278 0.000 1.413 443 I CB -0.264 37.886 38.000 0.251 0.000 1.073 443 I HN 0.485 nan 8.210 nan 0.000 0.424 444 K N 0.387 120.918 120.400 0.217 0.000 2.211 444 K HA -0.067 4.251 4.320 -0.003 0.000 0.203 444 K C 2.335 179.080 176.600 0.243 0.000 1.050 444 K CA 1.404 57.799 56.287 0.181 0.000 0.945 444 K CB -0.649 31.921 32.500 0.117 0.000 0.732 444 K HN 0.570 nan 8.250 nan 0.000 0.451 445 S N 0.970 116.822 115.700 0.253 0.000 2.428 445 S HA -0.106 4.362 4.470 -0.003 0.000 0.230 445 S C 1.533 176.382 174.600 0.415 0.000 1.014 445 S CA 0.925 59.295 58.200 0.284 0.000 0.957 445 S CB -0.011 63.302 63.200 0.188 0.000 0.784 445 S HN 0.092 nan 8.310 nan 0.000 0.499 446 D N 1.564 122.220 120.400 0.426 0.000 2.144 446 D HA -0.036 4.602 4.640 -0.003 0.000 0.199 446 D C 2.053 178.718 176.300 0.609 0.000 0.984 446 D CA 1.020 55.317 54.000 0.494 0.000 0.834 446 D CB -0.439 40.630 40.800 0.448 0.000 0.955 446 D HN 0.327 nan 8.370 nan 0.000 0.465 447 V N 0.921 121.116 119.914 0.469 0.000 2.392 447 V HA -0.211 3.908 4.120 -0.003 0.000 0.249 447 V C 2.195 178.496 176.094 0.345 0.000 1.059 447 V CA 1.253 63.659 62.300 0.177 0.000 1.051 447 V CB -0.492 31.244 31.823 -0.147 0.000 0.658 447 V HN 0.414 nan 8.190 nan 0.000 0.455 448 W N 1.315 122.777 121.300 0.269 0.000 2.338 448 W HA -0.215 4.443 4.660 -0.003 0.000 0.304 448 W C 2.392 179.198 176.519 0.479 0.000 1.212 448 W CA 2.189 59.768 57.345 0.389 0.000 1.264 448 W CB -0.425 29.230 29.460 0.327 0.000 1.142 448 W HN 0.391 nan 8.180 nan 0.000 0.512 449 S N 0.260 116.403 115.700 0.739 0.000 2.428 449 S HA -0.164 4.304 4.470 -0.003 0.000 0.230 449 S C 1.504 176.405 174.600 0.501 0.000 1.014 449 S CA 1.083 59.677 58.200 0.657 0.000 0.957 449 S CB -1.002 62.549 63.200 0.586 0.000 0.784 449 S HN 0.296 nan 8.310 nan 0.000 0.499 450 F N 3.038 123.205 119.950 0.361 0.000 2.171 450 F HA 0.019 4.545 4.527 -0.002 0.000 0.300 450 F C 2.252 178.151 175.800 0.165 0.000 1.090 450 F CA 1.148 59.313 58.000 0.274 0.000 1.293 450 F CB -0.854 38.343 39.000 0.329 0.000 1.013 450 F HN 0.228 nan 8.300 nan 0.000 0.486 451 G N 0.994 109.906 108.800 0.187 0.000 2.418 451 G HA2 -0.218 3.740 3.960 -0.003 0.000 0.217 451 G HA3 -0.218 3.740 3.960 -0.003 0.000 0.217 451 G C 1.653 176.714 174.900 0.269 0.000 1.158 451 G CA 1.033 46.100 45.100 -0.054 0.000 0.771 451 G HN 0.350 nan 8.290 nan 0.000 0.545 452 I N 0.894 121.724 120.570 0.433 0.000 2.252 452 I HA -0.073 4.095 4.170 -0.003 0.000 0.245 452 I C 2.622 178.829 176.117 0.150 0.000 1.102 452 I CA 0.803 62.243 61.300 0.234 0.000 1.385 452 I CB -0.998 37.066 38.000 0.107 0.000 1.064 452 I HN 0.231 nan 8.210 nan 0.000 0.414 453 L N 0.924 122.250 121.223 0.172 0.000 2.191 453 L HA -0.108 4.230 4.340 -0.003 0.000 0.212 453 L C 2.188 179.003 176.870 -0.092 0.000 1.103 453 L CA 1.610 56.500 54.840 0.083 0.000 0.769 453 L CB -0.816 41.252 42.059 0.016 0.000 0.908 453 L HN 0.106 nan 8.230 nan 0.000 0.438 454 L N -0.192 120.909 121.223 -0.204 0.000 2.131 454 L HA -0.172 4.166 4.340 -0.003 0.000 0.210 454 L C 2.573 179.405 176.870 -0.063 0.000 1.092 454 L CA 1.691 56.416 54.840 -0.191 0.000 0.759 454 L CB -1.058 40.862 42.059 -0.232 0.000 0.903 454 L HN 0.603 nan 8.230 nan 0.000 0.435 455 T N -3.797 110.759 114.554 0.003 0.000 2.942 455 T HA -0.117 4.231 4.350 -0.003 0.000 0.265 455 T C 1.557 176.254 174.700 -0.006 0.000 1.062 455 T CA 0.767 62.866 62.100 -0.001 0.000 1.139 455 T CB -0.131 68.723 68.868 -0.024 0.000 0.883 455 T HN 0.355 nan 8.240 nan 0.000 0.468 456 E N 1.120 121.338 120.200 0.030 0.000 2.077 456 E HA -0.024 4.325 4.350 -0.003 0.000 0.193 456 E C 2.220 178.839 176.600 0.033 0.000 0.989 456 E CA 1.212 57.652 56.400 0.067 0.000 0.800 456 E CB -0.334 29.461 29.700 0.158 0.000 0.746 456 E HN 0.492 nan 8.360 nan 0.000 0.452 457 L N 0.708 121.934 121.223 0.005 0.000 2.093 457 L HA -0.128 4.211 4.340 -0.003 0.000 0.208 457 L C 2.764 179.627 176.870 -0.012 0.000 1.085 457 L CA 1.537 56.373 54.840 -0.007 0.000 0.755 457 L CB -0.624 41.410 42.059 -0.041 0.000 0.904 457 L HN 0.294 nan 8.230 nan 0.000 0.435 458 T N -5.289 109.252 114.554 -0.022 0.000 3.067 458 T HA -0.053 4.295 4.350 -0.003 0.000 0.261 458 T C 1.462 176.155 174.700 -0.012 0.000 1.110 458 T CA 0.950 63.038 62.100 -0.019 0.000 1.113 458 T CB -0.321 68.531 68.868 -0.026 0.000 0.917 458 T HN 0.387 nan 8.240 nan 0.000 0.499 459 T N -0.819 113.728 114.554 -0.011 0.000 3.085 459 T HA 0.309 4.658 4.350 -0.003 0.000 0.264 459 T C 0.469 175.163 174.700 -0.010 0.000 1.019 459 T CA -0.627 61.465 62.100 -0.013 0.000 0.910 459 T CB -0.216 68.640 68.868 -0.019 0.000 1.059 459 T HN 0.279 nan 8.240 nan 0.000 0.542 460 K N 0.806 121.203 120.400 -0.005 0.000 3.192 460 K HA -0.174 4.145 4.320 -0.003 0.000 0.278 460 K C 0.991 177.591 176.600 0.000 0.000 1.164 460 K CA 0.717 56.996 56.287 -0.012 0.000 0.816 460 K CB -2.436 30.040 32.500 -0.039 0.000 1.256 460 K HN 1.195 nan 8.250 nan 0.000 0.497 461 G N -0.032 108.783 108.800 0.025 0.000 2.159 461 G HA2 -0.215 3.743 3.960 -0.003 0.000 0.170 461 G HA3 -0.215 3.743 3.960 -0.003 0.000 0.170 461 G C -0.172 174.767 174.900 0.065 0.000 1.007 461 G CA -0.255 44.877 45.100 0.052 0.000 0.672 461 G HN 0.133 nan 8.290 nan 0.000 0.507 462 R N 0.572 121.097 120.500 0.042 0.000 2.438 462 R HA 0.446 4.785 4.340 -0.003 0.000 0.287 462 R C 0.843 177.171 176.300 0.046 0.000 1.077 462 R CA -0.530 55.591 56.100 0.034 0.000 1.034 462 R CB 0.857 31.157 30.300 -0.001 0.000 0.993 462 R HN 0.175 nan 8.270 nan 0.000 0.459 463 V N 6.381 126.331 119.914 0.060 0.000 2.617 463 V HA -0.004 4.114 4.120 -0.003 0.000 0.304 463 V C -1.389 174.641 176.094 -0.107 0.000 1.040 463 V CA -0.588 61.738 62.300 0.042 0.000 1.149 463 V CB 0.267 32.138 31.823 0.080 0.000 0.914 463 V HN 0.659 nan 8.190 nan 0.000 0.487 464 P HA 0.097 nan 4.420 nan 0.000 0.274 464 P C -0.648 176.502 177.300 -0.250 0.000 1.260 464 P CA -0.340 62.503 63.100 -0.427 0.000 0.793 464 P CB 0.077 31.335 31.700 -0.738 0.000 1.048 465 Y N -3.055 117.151 120.300 -0.158 0.000 2.986 465 Y HA -0.173 4.375 4.550 -0.004 0.000 0.200 465 Y C -1.613 174.235 175.900 -0.087 0.000 1.324 465 Y CA -0.547 57.497 58.100 -0.093 0.000 0.825 465 Y CB -2.571 35.821 38.460 -0.113 0.000 1.251 465 Y HN 0.335 nan 8.280 nan 0.000 0.413 466 P HA 0.218 nan 4.420 nan 0.000 0.271 466 P C 1.160 178.466 177.300 0.009 0.000 1.216 466 P CA 1.102 64.204 63.100 0.005 0.000 0.776 466 P CB 1.499 33.192 31.700 -0.012 0.000 0.881 467 G N 1.735 110.536 108.800 0.002 0.000 2.155 467 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.257 467 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.257 467 G C 0.074 174.963 174.900 -0.018 0.000 0.983 467 G CA 0.056 45.151 45.100 -0.008 0.000 0.676 467 G HN 0.499 nan 8.290 nan 0.000 0.528 468 M N 0.694 120.287 119.600 -0.011 0.000 2.364 468 M HA 0.553 5.031 4.480 -0.003 0.000 0.334 468 M C 0.887 177.168 176.300 -0.030 0.000 1.107 468 M CA -0.928 54.350 55.300 -0.036 0.000 0.988 468 M CB 2.199 34.768 32.600 -0.051 0.000 1.673 468 M HN 0.346 nan 8.290 nan 0.000 0.441 469 V N 0.695 120.582 119.914 -0.045 0.000 3.214 469 V HA 0.296 4.415 4.120 -0.003 0.000 0.306 469 V C 0.976 177.030 176.094 -0.066 0.000 1.078 469 V CA -0.487 61.789 62.300 -0.039 0.000 1.077 469 V CB 0.498 32.299 31.823 -0.036 0.000 1.121 469 V HN 0.862 nan 8.190 nan 0.000 0.468 470 N N 1.134 119.803 118.700 -0.051 0.000 2.069 470 N HA -0.174 4.564 4.740 -0.003 0.000 0.191 470 N C 1.764 177.212 175.510 -0.104 0.000 1.031 470 N CA 2.203 55.210 53.050 -0.073 0.000 0.852 470 N CB -0.730 37.737 38.487 -0.033 0.000 1.018 470 N HN 0.801 nan 8.380 nan 0.000 0.423 471 R N 1.235 121.685 120.500 -0.083 0.000 2.148 471 R HA 0.013 4.351 4.340 -0.003 0.000 0.227 471 R C 1.911 178.145 176.300 -0.110 0.000 1.103 471 R CA 0.921 56.968 56.100 -0.088 0.000 0.983 471 R CB 0.037 30.299 30.300 -0.064 0.000 0.874 471 R HN 0.314 nan 8.270 nan 0.000 0.451 472 E N -0.610 119.517 120.200 -0.121 0.000 2.072 472 E HA -0.136 4.212 4.350 -0.003 0.000 0.190 472 E C 1.724 178.198 176.600 -0.209 0.000 0.982 472 E CA 1.245 57.557 56.400 -0.146 0.000 0.803 472 E CB 0.213 29.831 29.700 -0.136 0.000 0.755 472 E HN 0.172 nan 8.360 nan 0.000 0.453 473 V N 1.549 121.304 119.914 -0.265 0.000 2.287 473 V HA -0.288 3.831 4.120 -0.003 0.000 0.248 473 V C 2.440 178.347 176.094 -0.312 0.000 1.053 473 V CA 1.456 63.501 62.300 -0.425 0.000 1.027 473 V CB -0.429 31.028 31.823 -0.611 0.000 0.646 473 V HN 0.354 nan 8.190 nan 0.000 0.447 474 L N -0.100 120.985 121.223 -0.229 0.000 2.083 474 L HA -0.202 4.136 4.340 -0.003 0.000 0.209 474 L C 2.341 179.132 176.870 -0.132 0.000 1.083 474 L CA 1.729 56.463 54.840 -0.177 0.000 0.752 474 L CB -0.711 41.256 42.059 -0.153 0.000 0.899 474 L HN 0.415 nan 8.230 nan 0.000 0.433 475 D N -0.969 119.359 120.400 -0.120 0.000 2.123 475 D HA -0.153 4.486 4.640 -0.003 0.000 0.200 475 D C 2.348 178.607 176.300 -0.067 0.000 0.976 475 D CA 0.779 54.728 54.000 -0.085 0.000 0.831 475 D CB -0.142 40.610 40.800 -0.080 0.000 0.974 475 D HN 0.185 nan 8.370 nan 0.000 0.469 476 Q N 0.377 120.118 119.800 -0.098 0.000 2.083 476 Q HA -0.023 4.315 4.340 -0.003 0.000 0.198 476 Q C 2.424 178.467 176.000 0.071 0.000 0.969 476 Q CA 0.477 56.248 55.803 -0.053 0.000 0.838 476 Q CB -0.335 28.268 28.738 -0.225 0.000 0.900 476 Q HN 0.195 nan 8.270 nan 0.000 0.436 477 V N 1.772 121.706 119.914 0.034 0.000 2.594 477 V HA -0.198 3.920 4.120 -0.003 0.000 0.253 477 V C 2.180 178.326 176.094 0.086 0.000 1.069 477 V CA 1.472 63.838 62.300 0.109 0.000 1.082 477 V CB -0.351 31.519 31.823 0.078 0.000 0.680 477 V HN 0.275 nan 8.190 nan 0.000 0.469 478 E N 0.488 120.699 120.200 0.019 0.000 2.107 478 E HA -0.124 4.225 4.350 -0.003 0.000 0.191 478 E C 2.332 178.956 176.600 0.040 0.000 0.982 478 E CA 0.841 57.250 56.400 0.014 0.000 0.809 478 E CB -0.181 29.506 29.700 -0.020 0.000 0.756 478 E HN 0.596 nan 8.360 nan 0.000 0.459 479 R N -0.595 119.933 120.500 0.045 0.000 2.307 479 R HA 0.070 4.408 4.340 -0.003 0.000 0.199 479 R C 1.362 177.712 176.300 0.083 0.000 1.000 479 R CA 0.686 56.819 56.100 0.054 0.000 1.023 479 R CB 0.239 30.565 30.300 0.044 0.000 0.908 479 R HN 0.247 nan 8.270 nan 0.000 0.473 480 G N -0.487 108.380 108.800 0.111 0.000 2.192 480 G HA2 -0.311 3.648 3.960 -0.003 0.000 0.193 480 G HA3 -0.311 3.648 3.960 -0.003 0.000 0.193 480 G C -0.114 174.868 174.900 0.137 0.000 0.999 480 G CA -0.370 44.800 45.100 0.117 0.000 0.659 480 G HN 0.335 nan 8.290 nan 0.000 0.503 481 Y N 2.744 123.074 120.300 0.049 0.000 2.788 481 Y HA 0.442 4.990 4.550 -0.003 0.000 0.341 481 Y C 0.754 176.695 175.900 0.068 0.000 1.258 481 Y CA 0.549 58.680 58.100 0.053 0.000 1.503 481 Y CB 0.445 38.927 38.460 0.036 0.000 1.325 481 Y HN 0.300 nan 8.280 nan 0.000 0.614 482 R N 5.329 125.375 120.500 -0.756 0.000 2.629 482 R HA 0.250 4.588 4.340 -0.003 0.000 0.266 482 R C -1.176 174.723 176.300 -0.669 0.000 1.051 482 R CA -1.086 54.718 56.100 -0.492 0.000 0.895 482 R CB 1.509 31.729 30.300 -0.133 0.000 1.246 482 R HN 0.816 nan 8.270 nan 0.000 0.459 483 M N 3.783 123.140 119.600 -0.404 0.000 2.249 483 M HA 0.118 4.596 4.480 -0.003 0.000 0.340 483 M C -1.727 174.547 176.300 -0.044 0.000 1.166 483 M CA -0.799 54.362 55.300 -0.232 0.000 1.115 483 M CB 0.397 32.833 32.600 -0.273 0.000 1.606 483 M HN 0.125 nan 8.290 nan 0.000 0.448 484 P HA -0.050 nan 4.420 nan 0.000 0.268 484 P C -0.395 176.658 177.300 -0.410 0.000 1.204 484 P CA -0.280 62.698 63.100 -0.204 0.000 0.768 484 P CB 0.288 31.920 31.700 -0.113 0.000 0.842 485 C N 7.042 125.717 119.300 -1.041 0.000 1.483 485 C HA -0.067 4.392 4.460 -0.003 0.000 0.470 485 C C -1.299 173.517 174.990 -0.290 0.000 1.428 485 C CA -0.915 57.633 59.018 -0.782 0.000 1.663 485 C CB -1.997 25.400 27.740 -0.572 0.000 3.069 485 C HN 0.487 nan 8.230 nan 0.000 0.603 486 P HA 0.136 nan 4.420 nan 0.000 0.269 486 P C -2.393 174.871 177.300 -0.059 0.000 1.217 486 P CA -0.931 62.114 63.100 -0.092 0.000 0.783 486 P CB -0.380 31.285 31.700 -0.058 0.000 0.898 487 P HA -0.118 nan 4.420 nan 0.000 0.252 487 P C 0.097 177.398 177.300 0.002 0.000 1.147 487 P CA 1.063 64.153 63.100 -0.017 0.000 0.779 487 P CB -0.575 31.116 31.700 -0.014 0.000 0.733 488 E N -0.953 119.256 120.200 0.014 0.000 2.586 488 E HA -0.254 4.094 4.350 -0.003 0.000 0.259 488 E C -0.089 176.550 176.600 0.065 0.000 1.107 488 E CA 0.212 56.639 56.400 0.044 0.000 0.754 488 E CB -1.708 28.023 29.700 0.053 0.000 1.335 488 E HN 0.532 nan 8.360 nan 0.000 0.411 489 C N 0.848 120.173 119.300 0.041 0.000 2.264 489 C HA 0.472 4.930 4.460 -0.003 0.000 0.324 489 C C -2.083 172.955 174.990 0.079 0.000 1.267 489 C CA -2.159 56.890 59.018 0.052 0.000 1.618 489 C CB 0.083 27.830 27.740 0.011 0.000 2.278 489 C HN 0.038 nan 8.230 nan 0.000 0.499 490 P HA -0.036 nan 4.420 nan 0.000 0.268 490 P C 0.776 178.165 177.300 0.149 0.000 1.189 490 P CA 0.655 63.854 63.100 0.165 0.000 0.771 490 P CB 0.520 32.370 31.700 0.250 0.000 0.822 491 E N 0.674 120.954 120.200 0.134 0.000 2.427 491 E HA -0.087 4.261 4.350 -0.003 0.000 0.196 491 E C 0.986 177.675 176.600 0.147 0.000 1.028 491 E CA 1.076 57.555 56.400 0.132 0.000 0.864 491 E CB -0.479 29.279 29.700 0.096 0.000 0.813 491 E HN 0.476 nan 8.360 nan 0.000 0.514 492 S N 0.926 116.736 115.700 0.183 0.000 2.446 492 S HA 0.062 4.530 4.470 -0.003 0.000 0.225 492 S C 2.058 176.860 174.600 0.336 0.000 1.016 492 S CA -0.116 58.229 58.200 0.240 0.000 0.943 492 S CB -0.300 63.045 63.200 0.243 0.000 0.786 492 S HN 0.138 nan 8.310 nan 0.000 0.508 493 L N 1.183 122.593 121.223 0.312 0.000 2.093 493 L HA -0.101 4.237 4.340 -0.003 0.000 0.208 493 L C 2.816 179.721 176.870 0.060 0.000 1.085 493 L CA 1.789 56.729 54.840 0.166 0.000 0.755 493 L CB -0.606 41.464 42.059 0.017 0.000 0.904 493 L HN 0.573 nan 8.230 nan 0.000 0.435 494 H N -0.328 118.723 119.070 -0.031 0.000 2.428 494 H HA -0.150 4.404 4.556 -0.002 0.000 0.296 494 H C 1.506 176.738 175.328 -0.160 0.000 1.062 494 H CA 1.257 57.245 56.048 -0.099 0.000 1.350 494 H CB 0.465 30.201 29.762 -0.043 0.000 1.403 494 H HN 0.392 nan 8.280 nan 0.000 0.533 495 D N 0.941 121.233 120.400 -0.179 0.000 2.117 495 D HA -0.148 4.490 4.640 -0.003 0.000 0.198 495 D C 2.350 178.435 176.300 -0.358 0.000 0.982 495 D CA 0.378 54.212 54.000 -0.277 0.000 0.828 495 D CB -0.337 40.378 40.800 -0.142 0.000 0.967 495 D HN 0.301 nan 8.370 nan 0.000 0.464 496 L N 0.581 121.610 121.223 -0.324 0.000 2.081 496 L HA -0.189 4.150 4.340 -0.003 0.000 0.212 496 L C 2.415 178.969 176.870 -0.528 0.000 1.080 496 L CA 1.421 56.014 54.840 -0.413 0.000 0.754 496 L CB -0.319 41.521 42.059 -0.366 0.000 0.893 496 L HN -0.023 nan 8.230 nan 0.000 0.433 497 M N -2.446 116.774 119.600 -0.634 0.000 2.067 497 M HA -0.269 4.210 4.480 -0.003 0.000 0.260 497 M C 2.408 177.770 176.300 -1.563 0.000 1.069 497 M CA 1.898 56.471 55.300 -1.211 0.000 1.117 497 M CB -0.729 31.215 32.600 -1.094 0.000 1.334 497 M HN 0.320 nan 8.290 nan 0.000 0.407 498 C N 0.075 118.804 119.300 -0.951 0.000 2.422 498 C HA -0.152 4.306 4.460 -0.003 0.000 0.279 498 C C 2.708 177.444 174.990 -0.424 0.000 1.305 498 C CA 0.876 59.571 59.018 -0.539 0.000 1.757 498 C CB -1.058 26.436 27.740 -0.410 0.000 1.962 498 C HN 0.557 nan 8.230 nan 0.000 0.499 499 Q N -0.624 118.904 119.800 -0.453 0.000 2.020 499 Q HA -0.210 4.128 4.340 -0.003 0.000 0.202 499 Q C 2.287 178.081 176.000 -0.342 0.000 0.982 499 Q CA 2.078 57.670 55.803 -0.351 0.000 0.838 499 Q CB -0.247 28.270 28.738 -0.368 0.000 0.899 499 Q HN 0.705 nan 8.270 nan 0.000 0.423 500 C N -0.602 118.401 119.300 -0.496 0.000 2.409 500 C HA -0.129 4.329 4.460 -0.003 0.000 0.288 500 C C 0.806 175.629 174.990 -0.279 0.000 1.395 500 C CA 0.090 58.861 59.018 -0.412 0.000 1.792 500 C CB -0.917 26.510 27.740 -0.522 0.000 1.847 500 C HN 0.592 nan 8.230 nan 0.000 0.534 501 W N 1.118 122.208 121.300 -0.351 0.000 2.817 501 W HA 0.366 5.025 4.660 -0.003 0.000 0.433 501 W C 0.504 176.955 176.519 -0.114 0.000 0.838 501 W CA -1.038 55.958 57.345 -0.582 0.000 2.356 501 W CB -0.992 27.930 29.460 -0.897 0.000 1.216 501 W HN 0.246 nan 8.180 nan 0.000 0.793 502 R N 1.437 122.051 120.500 0.189 0.000 2.298 502 R HA 0.079 4.417 4.340 -0.003 0.000 0.310 502 R C 1.649 178.106 176.300 0.262 0.000 1.068 502 R CA -0.209 55.989 56.100 0.164 0.000 0.957 502 R CB 1.359 31.689 30.300 0.049 0.000 1.003 502 R HN 0.049 nan 8.270 nan 0.000 0.454 503 K N 1.667 122.207 120.400 0.233 0.000 2.144 503 K HA -0.185 4.133 4.320 -0.003 0.000 0.209 503 K C 0.017 176.704 176.600 0.144 0.000 1.047 503 K CA 1.525 57.935 56.287 0.206 0.000 0.927 503 K CB 0.264 32.843 32.500 0.131 0.000 0.716 503 K HN 0.405 nan 8.250 nan 0.000 0.454 504 E N 0.433 120.698 120.200 0.110 0.000 2.052 504 E HA 0.073 4.422 4.350 -0.003 0.000 0.283 504 E C -1.984 174.662 176.600 0.076 0.000 1.071 504 E CA -2.313 54.130 56.400 0.072 0.000 0.851 504 E CB 1.444 31.170 29.700 0.043 0.000 1.066 504 E HN 0.107 nan 8.360 nan 0.000 0.396 505 P HA -0.210 nan 4.420 nan 0.000 0.216 505 P C 1.146 178.482 177.300 0.060 0.000 1.150 505 P CA 1.218 64.370 63.100 0.088 0.000 0.843 505 P CB 0.358 32.099 31.700 0.068 0.000 0.787 506 E N 0.129 120.350 120.200 0.035 0.000 2.358 506 E HA -0.164 4.184 4.350 -0.003 0.000 0.195 506 E C 1.137 177.731 176.600 -0.010 0.000 1.010 506 E CA 1.114 57.523 56.400 0.014 0.000 0.856 506 E CB -0.495 29.211 29.700 0.010 0.000 0.795 506 E HN 0.167 nan 8.360 nan 0.000 0.504 507 E N 0.663 120.857 120.200 -0.009 0.000 2.465 507 E HA 0.166 4.514 4.350 -0.003 0.000 0.191 507 E C -0.220 176.337 176.600 -0.072 0.000 1.053 507 E CA -0.064 56.312 56.400 -0.041 0.000 0.869 507 E CB 0.137 29.821 29.700 -0.027 0.000 0.977 507 E HN 0.055 nan 8.360 nan 0.000 0.483 508 R N 1.137 121.605 120.500 -0.053 0.000 2.459 508 R HA 0.275 4.614 4.340 -0.003 0.000 0.281 508 R C -2.264 173.934 176.300 -0.170 0.000 1.050 508 R CA -1.889 54.153 56.100 -0.096 0.000 1.055 508 R CB 0.597 30.890 30.300 -0.013 0.000 1.045 508 R HN 0.006 nan 8.270 nan 0.000 0.495 509 P HA 0.040 nan 4.420 nan 0.000 0.278 509 P C -0.498 176.634 177.300 -0.280 0.000 1.238 509 P CA -0.436 62.462 63.100 -0.336 0.000 0.794 509 P CB 0.983 32.380 31.700 -0.505 0.000 0.955 510 T N -0.644 113.803 114.554 -0.178 0.000 2.748 510 T HA 0.118 4.466 4.350 -0.003 0.000 0.304 510 T C 1.036 175.614 174.700 -0.203 0.000 1.041 510 T CA 0.075 62.104 62.100 -0.118 0.000 1.033 510 T CB -0.193 68.686 68.868 0.018 0.000 0.995 510 T HN 0.138 nan 8.240 nan 0.000 0.536 511 F N 0.656 120.579 119.950 -0.045 0.000 2.186 511 F HA 0.068 4.593 4.527 -0.003 0.000 0.299 511 F C 2.712 178.485 175.800 -0.045 0.000 1.090 511 F CA 1.548 59.480 58.000 -0.113 0.000 1.307 511 F CB -0.514 38.404 39.000 -0.137 0.000 1.019 511 F HN 0.881 nan 8.300 nan 0.000 0.489 512 E N -0.400 119.891 120.200 0.152 0.000 2.118 512 E HA -0.314 4.034 4.350 -0.003 0.000 0.195 512 E C 2.108 178.770 176.600 0.103 0.000 0.992 512 E CA 1.470 57.937 56.400 0.113 0.000 0.804 512 E CB -0.881 28.879 29.700 0.100 0.000 0.741 512 E HN 0.540 nan 8.360 nan 0.000 0.458 513 Y N 1.511 121.799 120.300 -0.019 0.000 2.070 513 Y HA -0.173 4.376 4.550 -0.003 0.000 0.279 513 Y C 2.166 178.057 175.900 -0.016 0.000 1.134 513 Y CA 1.984 60.068 58.100 -0.027 0.000 1.113 513 Y CB -0.445 37.967 38.460 -0.080 0.000 0.981 513 Y HN -0.012 nan 8.280 nan 0.000 0.487 514 L N 0.478 121.783 121.223 0.136 0.000 2.064 514 L HA -0.363 3.975 4.340 -0.003 0.000 0.216 514 L C 2.751 179.645 176.870 0.040 0.000 1.077 514 L CA 2.223 57.067 54.840 0.008 0.000 0.766 514 L CB -0.767 41.090 42.059 -0.338 0.000 0.890 514 L HN 0.438 nan 8.230 nan 0.000 0.435 515 Q N -0.275 119.542 119.800 0.028 0.000 2.046 515 Q HA -0.201 4.137 4.340 -0.003 0.000 0.200 515 Q C 2.252 178.278 176.000 0.044 0.000 0.975 515 Q CA 1.644 57.482 55.803 0.058 0.000 0.836 515 Q CB -0.076 28.706 28.738 0.074 0.000 0.896 515 Q HN 0.508 nan 8.270 nan 0.000 0.428 516 A N 0.211 123.031 122.820 0.001 0.000 1.929 516 A HA -0.111 4.208 4.320 -0.003 0.000 0.216 516 A C 1.841 179.394 177.584 -0.051 0.000 1.176 516 A CA 0.785 52.804 52.037 -0.030 0.000 0.628 516 A CB -0.913 18.055 19.000 -0.053 0.000 0.816 516 A HN 0.617 nan 8.150 nan 0.000 0.444 517 F N 0.695 120.483 119.950 -0.270 0.000 2.043 517 F HA -0.268 4.257 4.527 -0.003 0.000 0.297 517 F C 1.892 177.667 175.800 -0.043 0.000 1.118 517 F CA 2.243 60.108 58.000 -0.225 0.000 1.202 517 F CB -0.189 38.649 39.000 -0.270 0.000 0.965 517 F HN 0.162 nan 8.300 nan 0.000 0.482 518 L N -0.296 120.959 121.223 0.052 0.000 2.217 518 L HA -0.134 4.204 4.340 -0.003 0.000 0.211 518 L C 2.281 179.122 176.870 -0.049 0.000 1.107 518 L CA 1.140 55.960 54.840 -0.034 0.000 0.783 518 L CB -0.632 41.496 42.059 0.115 0.000 0.919 518 L HN 0.210 nan 8.230 nan 0.000 0.442 519 E N 0.161 120.352 120.200 -0.016 0.000 2.047 519 E HA -0.199 4.149 4.350 -0.003 0.000 0.191 519 E C 1.080 177.666 176.600 -0.022 0.000 0.987 519 E CA 1.226 57.628 56.400 0.003 0.000 0.799 519 E CB 0.085 29.795 29.700 0.016 0.000 0.752 519 E HN 0.359 nan 8.360 nan 0.000 0.449 520 D N -0.568 119.781 120.400 -0.084 0.000 2.352 520 D HA -0.055 4.584 4.640 -0.003 0.000 0.232 520 D C 0.883 177.060 176.300 -0.205 0.000 1.055 520 D CA 0.088 54.020 54.000 -0.114 0.000 0.891 520 D CB -0.057 40.665 40.800 -0.130 0.000 0.897 520 D HN 0.174 nan 8.370 nan 0.000 0.529 521 Y N 0.390 120.435 120.300 -0.425 0.000 2.014 521 Y HA -0.289 4.260 4.550 -0.003 0.000 0.270 521 Y C 1.368 176.933 175.900 -0.559 0.000 1.145 521 Y CA 1.699 59.371 58.100 -0.713 0.000 1.106 521 Y CB -0.415 37.489 38.460 -0.926 0.000 0.968 521 Y HN -0.033 nan 8.280 nan 0.000 0.484 522 F N -0.624 119.283 119.950 -0.072 0.000 2.805 522 F HA -0.039 4.486 4.527 -0.003 0.000 0.301 522 F C 1.879 177.622 175.800 -0.095 0.000 1.196 522 F CA 1.200 59.147 58.000 -0.089 0.000 1.439 522 F CB -0.411 38.598 39.000 0.015 0.000 1.117 522 F HN 0.039 nan 8.300 nan 0.000 0.581 523 T N -2.583 111.957 114.554 -0.023 0.000 3.085 523 T HA -0.017 4.331 4.350 -0.003 0.000 0.241 523 T C 1.788 176.432 174.700 -0.093 0.000 0.988 523 T CA 0.738 62.821 62.100 -0.028 0.000 1.117 523 T CB -0.013 68.849 68.868 -0.010 0.000 0.978 523 T HN 0.024 nan 8.240 nan 0.000 0.454 524 S N 1.249 116.855 115.700 -0.157 0.000 2.593 524 S HA 0.145 4.613 4.470 -0.003 0.000 0.217 524 S C 1.191 175.652 174.600 -0.231 0.000 0.966 524 S CA 0.267 58.370 58.200 -0.162 0.000 0.914 524 S CB -0.052 63.062 63.200 -0.145 0.000 0.776 524 S HN 0.489 nan 8.310 nan 0.000 0.523 525 T N 0.197 114.529 114.554 -0.370 0.000 3.525 525 T HA 0.136 4.484 4.350 -0.003 0.000 0.286 525 T C -0.279 174.143 174.700 -0.463 0.000 0.944 525 T CA -0.195 61.623 62.100 -0.470 0.000 1.063 525 T CB 0.440 68.810 68.868 -0.830 0.000 1.179 525 T HN 0.090 nan 8.240 nan 0.000 0.493 526 E N 2.273 122.122 120.200 -0.585 0.000 3.108 526 E HA 0.258 4.606 4.350 -0.003 0.000 0.228 526 E C -2.325 174.283 176.600 0.014 0.000 1.176 526 E CA -1.525 54.730 56.400 -0.243 0.000 0.881 526 E CB 1.757 31.321 29.700 -0.227 0.000 1.354 526 E HN 0.295 nan 8.360 nan 0.000 0.400 527 P HA 0.019 nan 4.420 nan 0.000 0.240 527 P C 0.406 177.763 177.300 0.095 0.000 1.190 527 P CA 0.462 63.603 63.100 0.067 0.000 0.781 527 P CB 0.702 32.407 31.700 0.008 0.000 0.931 528 Q N -0.205 119.650 119.800 0.093 0.000 2.263 528 Q HA 0.144 4.482 4.340 -0.003 0.000 0.337 528 Q C -0.457 175.610 176.000 0.111 0.000 0.906 528 Q CA -0.854 54.994 55.803 0.075 0.000 1.124 528 Q CB -0.454 28.305 28.738 0.034 0.000 1.255 528 Q HN 0.361 nan 8.270 nan 0.000 0.435 529 Y N 1.703 122.067 120.300 0.107 0.000 2.465 529 Y HA 0.124 4.672 4.550 -0.003 0.000 0.331 529 Y C -0.272 175.671 175.900 0.071 0.000 1.102 529 Y CA 0.107 58.294 58.100 0.145 0.000 1.358 529 Y CB 0.676 39.340 38.460 0.339 0.000 1.213 529 Y HN 0.026 nan 8.280 nan 0.000 0.525 530 Q N 7.733 127.139 119.800 -0.657 0.000 2.309 530 Q HA 0.363 4.702 4.340 -0.003 0.000 0.264 530 Q C -2.587 172.857 176.000 -0.927 0.000 1.008 530 Q CA -2.264 53.118 55.803 -0.702 0.000 0.853 530 Q CB 1.568 30.137 28.738 -0.281 0.000 1.314 530 Q HN 0.590 nan 8.270 nan 0.000 0.448 531 P HA 0.080 nan 4.420 nan 0.000 0.271 531 P C 0.068 177.311 177.300 -0.096 0.000 1.226 531 P CA 0.166 63.123 63.100 -0.238 0.000 0.765 531 P CB 0.545 32.197 31.700 -0.080 0.000 0.835 532 G N 2.584 111.395 108.800 0.019 0.000 2.494 532 G HA2 0.053 4.012 3.960 -0.003 0.000 0.270 532 G HA3 0.053 4.012 3.960 -0.003 0.000 0.270 532 G C 0.779 175.696 174.900 0.029 0.000 1.423 532 G CA -0.173 44.941 45.100 0.024 0.000 1.055 532 G HN 0.307 nan 8.290 nan 0.000 0.536 533 E N -0.043 120.172 120.200 0.025 0.000 2.051 533 E HA -0.072 4.276 4.350 -0.003 0.000 0.192 533 E C 2.126 178.743 176.600 0.028 0.000 0.991 533 E CA 1.065 57.477 56.400 0.021 0.000 0.799 533 E CB -0.051 29.656 29.700 0.012 0.000 0.748 533 E HN 0.458 nan 8.360 nan 0.000 0.449 534 N N -0.769 117.950 118.700 0.033 0.000 2.463 534 N HA 0.131 4.869 4.740 -0.003 0.000 0.183 534 N C 0.598 176.141 175.510 0.054 0.000 1.064 534 N CA 0.157 53.224 53.050 0.028 0.000 0.879 534 N CB 1.212 39.706 38.487 0.011 0.000 1.148 534 N HN 0.037 nan 8.380 nan 0.000 0.451 535 L N 0.000 121.277 121.223 0.089 0.000 2.949 535 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 535 L CA 0.000 54.923 54.840 0.138 0.000 0.813 535 L CB 0.000 42.128 42.059 0.115 0.000 0.961 535 L HN 0.000 nan 8.230 nan 0.000 0.502