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 2h1l_1_G DATA FIRST_RESID 266 DATA SEQUENCE KQVSWKLVTE YAMETKCDDV LLLLGMYLEF QYSFEMCLKC IKKEQPSHYK DATA SEQUENCE YHEKHYANAA IFADSKNQKT ICQQAVDTVL AKKRVDSLQL TREQMLTNRF DATA SEQUENCE NDLLDRMDIM FGSTGSADIE EWMAGVAWLH CLLPKMDSVV YDFLKCMVYN DATA SEQUENCE IPKKRYWLFK GPIDSGKTTL AAALLELCGG KALNVNLPLD RLNFELGVAI DATA SEQUENCE DQFLVVFEDV KGTGGESRDL PSGQGINNLD NLRDYLDGSV KVNLEKKHLN DATA SEQUENCE KRTQIFPPGI VTMNEYSVPK TLQARFVKQI DFRPKDYLKH CLERSEFLLE DATA SEQUENCE KRIIQSGIAL LLMLIWYRPV AEFAQSIQSR IVEWKERLDK EFSLSVYQKM DATA SEQUENCE KFNVAMGIGV LD 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 266 K HA 0.000 nan 4.320 nan 0.000 0.191 266 K C 0.000 176.622 176.600 0.036 0.000 0.988 266 K CA 0.000 56.301 56.287 0.024 0.000 0.838 266 K CB 0.000 32.513 32.500 0.021 0.000 1.064 267 Q N 0.963 120.792 119.800 0.049 0.000 2.348 267 Q HA 0.620 4.960 4.340 -0.000 0.000 0.271 267 Q C -1.035 175.033 176.000 0.113 0.000 1.067 267 Q CA -1.125 54.724 55.803 0.076 0.000 0.839 267 Q CB 2.230 31.009 28.738 0.069 0.000 1.354 267 Q HN 0.086 nan 8.270 nan 0.000 0.447 268 V N 1.731 121.746 119.914 0.167 0.000 2.607 268 V HA 0.233 4.352 4.120 -0.000 0.000 0.289 268 V C 0.043 176.327 176.094 0.316 0.000 1.053 268 V CA -0.482 61.952 62.300 0.223 0.000 0.996 268 V CB 1.417 33.368 31.823 0.214 0.000 0.995 268 V HN 0.749 nan 8.190 nan 0.000 0.476 269 S N 3.344 119.211 115.700 0.279 0.000 2.415 269 S HA 0.200 4.670 4.470 -0.000 0.000 0.313 269 S C 0.422 175.225 174.600 0.338 0.000 1.067 269 S CA -0.602 57.769 58.200 0.284 0.000 1.099 269 S CB -0.064 63.245 63.200 0.182 0.000 0.991 269 S HN 0.637 nan 8.310 nan 0.000 0.491 270 W N 4.070 125.404 121.300 0.057 0.000 2.388 270 W HA 0.076 4.736 4.660 -0.000 0.000 0.294 270 W C 2.279 178.806 176.519 0.012 0.000 1.212 270 W CA 0.392 57.760 57.345 0.038 0.000 1.271 270 W CB -0.393 29.086 29.460 0.032 0.000 1.126 270 W HN 0.606 nan 8.180 nan 0.000 0.535 271 K N 0.325 120.883 120.400 0.264 0.000 2.147 271 K HA -0.165 4.155 4.320 -0.000 0.000 0.205 271 K C 1.860 178.535 176.600 0.125 0.000 1.049 271 K CA 1.191 57.571 56.287 0.155 0.000 0.936 271 K CB -0.395 32.171 32.500 0.110 0.000 0.722 271 K HN 0.187 nan 8.250 nan 0.000 0.446 272 L N 0.095 121.401 121.223 0.138 0.000 2.044 272 L HA -0.152 4.188 4.340 -0.000 0.000 0.205 272 L C 2.323 179.271 176.870 0.130 0.000 1.075 272 L CA 0.668 55.620 54.840 0.187 0.000 0.747 272 L CB -0.325 41.866 42.059 0.221 0.000 0.903 272 L HN -0.006 nan 8.230 nan 0.000 0.435 273 V N -0.315 119.521 119.914 -0.130 0.000 2.332 273 V HA -0.325 3.795 4.120 -0.000 0.000 0.248 273 V C 2.566 178.533 176.094 -0.211 0.000 1.055 273 V CA 2.422 64.403 62.300 -0.532 0.000 1.038 273 V CB -0.913 30.501 31.823 -0.683 0.000 0.651 273 V HN 0.500 nan 8.190 nan 0.000 0.450 274 T N -0.799 113.712 114.554 -0.071 0.000 2.684 274 T HA -0.256 4.093 4.350 -0.000 0.000 0.267 274 T C 1.867 176.566 174.700 -0.002 0.000 1.036 274 T CA 1.816 63.903 62.100 -0.021 0.000 1.148 274 T CB -0.264 68.629 68.868 0.042 0.000 0.863 274 T HN 0.582 nan 8.240 nan 0.000 0.436 275 E N -0.340 119.896 120.200 0.060 0.000 2.070 275 E HA -0.209 4.141 4.350 -0.000 0.000 0.197 275 E C 1.992 178.641 176.600 0.082 0.000 1.004 275 E CA 1.359 57.818 56.400 0.098 0.000 0.805 275 E CB -0.214 29.593 29.700 0.177 0.000 0.744 275 E HN 0.614 nan 8.360 nan 0.000 0.451 276 Y N 0.592 120.865 120.300 -0.045 0.000 2.114 276 Y HA -0.194 4.356 4.550 -0.000 0.000 0.284 276 Y C 1.983 177.750 175.900 -0.222 0.000 1.143 276 Y CA 1.646 59.623 58.100 -0.206 0.000 1.135 276 Y CB -0.633 37.588 38.460 -0.398 0.000 0.980 276 Y HN 0.052 nan 8.280 nan 0.000 0.499 277 A N 0.087 122.743 122.820 -0.273 0.000 2.186 277 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 277 A C 2.071 179.496 177.584 -0.264 0.000 1.159 277 A CA 1.731 53.581 52.037 -0.311 0.000 0.680 277 A CB -0.640 18.267 19.000 -0.156 0.000 0.787 277 A HN 0.553 nan 8.150 nan 0.000 0.467 278 M N -1.108 118.373 119.600 -0.199 0.000 2.299 278 M HA 0.019 4.499 4.480 -0.000 0.000 0.264 278 M C 1.809 178.019 176.300 -0.150 0.000 1.095 278 M CA 0.935 56.159 55.300 -0.128 0.000 1.165 278 M CB -1.036 31.532 32.600 -0.053 0.000 1.349 278 M HN 0.364 nan 8.290 nan 0.000 0.446 279 E N -0.130 119.959 120.200 -0.186 0.000 2.153 279 E HA -0.096 4.254 4.350 -0.000 0.000 0.194 279 E C 1.600 178.048 176.600 -0.253 0.000 0.988 279 E CA 1.289 57.602 56.400 -0.146 0.000 0.811 279 E CB -0.172 29.497 29.700 -0.053 0.000 0.746 279 E HN 0.423 nan 8.360 nan 0.000 0.466 280 T N 0.444 114.723 114.554 -0.459 0.000 3.081 280 T HA 0.046 4.396 4.350 -0.000 0.000 0.250 280 T C 0.499 175.045 174.700 -0.256 0.000 1.100 280 T CA -0.125 61.722 62.100 -0.423 0.000 1.038 280 T CB 0.172 68.624 68.868 -0.694 0.000 0.962 280 T HN 0.153 nan 8.240 nan 0.000 0.516 281 K N 0.150 120.423 120.400 -0.211 0.000 2.960 281 K HA -0.193 4.127 4.320 -0.000 0.000 0.259 281 K C 0.291 176.813 176.600 -0.130 0.000 1.025 281 K CA 0.179 56.384 56.287 -0.136 0.000 0.756 281 K CB -2.485 29.960 32.500 -0.093 0.000 1.221 281 K HN 0.504 nan 8.250 nan 0.000 0.483 282 C N 3.075 122.270 119.300 -0.174 0.000 2.619 282 C HA 0.078 4.538 4.460 -0.000 0.000 0.389 282 C C 0.799 175.730 174.990 -0.098 0.000 1.314 282 C CA 0.073 59.008 59.018 -0.137 0.000 1.678 282 C CB -0.554 27.082 27.740 -0.173 0.000 2.398 282 C HN 0.432 nan 8.230 nan 0.000 0.582 283 D N 3.153 123.511 120.400 -0.069 0.000 2.772 283 D HA 0.203 4.843 4.640 -0.000 0.000 0.272 283 D C -0.381 175.895 176.300 -0.041 0.000 1.314 283 D CA 0.026 53.995 54.000 -0.052 0.000 0.835 283 D CB -0.140 40.633 40.800 -0.045 0.000 1.080 283 D HN 0.639 nan 8.370 nan 0.000 0.482 284 D N 0.745 121.120 120.400 -0.041 0.000 2.476 284 D HA 0.088 4.728 4.640 -0.000 0.000 0.251 284 D C 1.146 177.430 176.300 -0.026 0.000 1.291 284 D CA -0.543 53.440 54.000 -0.029 0.000 0.939 284 D CB 2.374 43.158 40.800 -0.026 0.000 1.221 284 D HN -0.165 nan 8.370 nan 0.000 0.567 285 V N 4.325 124.227 119.914 -0.020 0.000 2.223 285 V HA -0.303 3.817 4.120 -0.000 0.000 0.246 285 V C 2.741 178.829 176.094 -0.010 0.000 1.045 285 V CA 1.543 63.833 62.300 -0.017 0.000 1.004 285 V CB -0.751 31.066 31.823 -0.011 0.000 0.641 285 V HN 0.654 nan 8.190 nan 0.000 0.457 286 L N -0.851 120.369 121.223 -0.004 0.000 2.058 286 L HA -0.311 4.029 4.340 -0.000 0.000 0.226 286 L C 2.527 179.395 176.870 -0.002 0.000 1.089 286 L CA 2.111 56.952 54.840 0.000 0.000 0.799 286 L CB -0.793 41.266 42.059 -0.001 0.000 0.900 286 L HN 0.438 nan 8.230 nan 0.000 0.442 287 L N -0.565 120.653 121.223 -0.008 0.000 1.989 287 L HA -0.239 4.101 4.340 -0.000 0.000 0.211 287 L C 2.323 179.192 176.870 -0.002 0.000 1.071 287 L CA 1.660 56.495 54.840 -0.009 0.000 0.749 287 L CB -0.640 41.410 42.059 -0.015 0.000 0.890 287 L HN 0.157 nan 8.230 nan 0.000 0.431 288 L N -0.922 120.299 121.223 -0.005 0.000 2.012 288 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 288 L C 2.599 179.467 176.870 -0.003 0.000 1.073 288 L CA 2.169 57.016 54.840 0.011 0.000 0.748 288 L CB -0.552 41.488 42.059 -0.031 0.000 0.891 288 L HN 0.497 nan 8.230 nan 0.000 0.431 289 L N 0.389 121.608 121.223 -0.007 0.000 1.971 289 L HA -0.130 4.210 4.340 -0.000 0.000 0.215 289 L C 2.415 179.291 176.870 0.010 0.000 1.072 289 L CA 2.446 57.302 54.840 0.027 0.000 0.758 289 L CB -1.408 40.691 42.059 0.065 0.000 0.889 289 L HN 0.237 nan 8.230 nan 0.000 0.433 290 G N -0.671 108.124 108.800 -0.007 0.000 2.446 290 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.217 290 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.217 290 G C 1.530 176.362 174.900 -0.113 0.000 1.168 290 G CA 1.213 46.288 45.100 -0.041 0.000 0.771 290 G HN 0.455 nan 8.290 nan 0.000 0.551 291 M N -1.048 118.493 119.600 -0.098 0.000 2.117 291 M HA -0.050 4.430 4.480 -0.000 0.000 0.262 291 M C 2.445 178.439 176.300 -0.511 0.000 1.065 291 M CA 1.224 56.411 55.300 -0.188 0.000 1.114 291 M CB -0.464 32.165 32.600 0.049 0.000 1.361 291 M HN 0.292 nan 8.290 nan 0.000 0.408 292 Y N 1.220 121.221 120.300 -0.499 0.000 2.184 292 Y HA -0.096 4.454 4.550 -0.000 0.000 0.290 292 Y C 2.120 177.718 175.900 -0.503 0.000 1.129 292 Y CA 1.308 59.052 58.100 -0.593 0.000 1.144 292 Y CB -0.469 37.611 38.460 -0.633 0.000 0.995 292 Y HN 0.053 nan 8.280 nan 0.000 0.513 293 L N 0.070 121.141 121.223 -0.253 0.000 2.197 293 L HA -0.281 4.059 4.340 -0.000 0.000 0.215 293 L C 2.038 178.685 176.870 -0.372 0.000 1.095 293 L CA 1.650 56.380 54.840 -0.182 0.000 0.764 293 L CB -0.497 41.532 42.059 -0.050 0.000 0.897 293 L HN 0.325 nan 8.230 nan 0.000 0.436 294 E N -0.518 119.381 120.200 -0.502 0.000 2.268 294 E HA -0.155 4.195 4.350 -0.000 0.000 0.195 294 E C 1.585 177.906 176.600 -0.465 0.000 0.995 294 E CA 0.784 56.912 56.400 -0.454 0.000 0.836 294 E CB -0.036 29.388 29.700 -0.460 0.000 0.763 294 E HN 0.470 nan 8.360 nan 0.000 0.491 295 F N 1.549 121.286 119.950 -0.354 0.000 2.811 295 F HA 0.008 4.535 4.527 -0.000 0.000 0.301 295 F C 2.346 178.147 175.800 0.003 0.000 1.151 295 F CA 0.349 58.185 58.000 -0.273 0.000 1.412 295 F CB -0.470 38.297 39.000 -0.387 0.000 1.113 295 F HN 0.051 nan 8.300 nan 0.000 0.579 296 Q N -0.558 119.179 119.800 -0.104 0.000 2.297 296 Q HA -0.121 4.219 4.340 -0.000 0.000 0.204 296 Q C -0.228 175.824 176.000 0.087 0.000 0.962 296 Q CA 1.013 56.747 55.803 -0.115 0.000 0.879 296 Q CB -0.396 28.139 28.738 -0.339 0.000 0.947 296 Q HN 0.282 nan 8.270 nan 0.000 0.462 297 Y N 1.231 121.763 120.300 0.387 0.000 2.374 297 Y HA 0.304 4.854 4.550 -0.000 0.000 0.322 297 Y C 0.535 176.736 175.900 0.502 0.000 1.275 297 Y CA -1.783 56.546 58.100 0.382 0.000 1.307 297 Y CB 0.949 39.547 38.460 0.230 0.000 1.282 297 Y HN -0.064 nan 8.280 nan 0.000 0.509 298 S N 1.610 117.574 115.700 0.440 0.000 2.552 298 S HA 0.008 4.478 4.470 -0.000 0.000 0.289 298 S C 0.896 175.556 174.600 0.100 0.000 1.304 298 S CA -0.312 57.900 58.200 0.020 0.000 1.063 298 S CB -0.247 62.942 63.200 -0.018 0.000 0.848 298 S HN 0.611 nan 8.310 nan 0.000 0.499 299 F N 2.739 122.369 119.950 -0.534 0.000 2.317 299 F HA 0.245 4.772 4.527 -0.000 0.000 0.293 299 F C 1.801 177.498 175.800 -0.172 0.000 1.085 299 F CA 0.297 58.037 58.000 -0.434 0.000 1.390 299 F CB -0.521 37.932 39.000 -0.912 0.000 1.077 299 F HN 0.582 nan 8.300 nan 0.000 0.517 300 E N 1.074 120.539 120.200 -1.226 0.000 2.130 300 E HA -0.210 4.140 4.350 -0.000 0.000 0.196 300 E C 2.012 178.407 176.600 -0.343 0.000 0.998 300 E CA 1.987 57.872 56.400 -0.858 0.000 0.806 300 E CB -0.288 28.913 29.700 -0.832 0.000 0.738 300 E HN 0.566 nan 8.360 nan 0.000 0.459 301 M N -0.007 119.464 119.600 -0.215 0.000 2.492 301 M HA 0.070 4.550 4.480 -0.000 0.000 0.255 301 M C 0.955 177.257 176.300 0.003 0.000 1.139 301 M CA -0.312 54.937 55.300 -0.086 0.000 1.096 301 M CB 0.417 32.981 32.600 -0.060 0.000 1.360 301 M HN 0.079 nan 8.290 nan 0.000 0.480 302 C N 2.847 122.194 119.300 0.079 0.000 1.849 302 C HA -0.126 4.334 4.460 -0.000 0.000 0.424 302 C C 1.936 177.019 174.990 0.155 0.000 1.528 302 C CA -0.076 59.075 59.018 0.221 0.000 1.490 302 C CB -0.903 27.112 27.740 0.458 0.000 2.760 302 C HN 0.536 nan 8.230 nan 0.000 0.603 303 L N 5.736 127.028 121.223 0.114 0.000 2.131 303 L HA 0.061 4.401 4.340 -0.000 0.000 0.206 303 L C 2.512 179.438 176.870 0.094 0.000 1.087 303 L CA 1.669 56.551 54.840 0.069 0.000 0.767 303 L CB -0.565 41.511 42.059 0.028 0.000 0.917 303 L HN 0.764 nan 8.230 nan 0.000 0.441 304 K N -1.203 119.274 120.400 0.127 0.000 2.360 304 K HA -0.145 4.175 4.320 -0.000 0.000 0.201 304 K C 1.904 178.669 176.600 0.274 0.000 1.046 304 K CA 1.272 57.631 56.287 0.120 0.000 0.940 304 K CB -0.340 32.109 32.500 -0.086 0.000 0.748 304 K HN 0.474 nan 8.250 nan 0.000 0.465 305 C N 0.125 119.615 119.300 0.316 0.000 2.568 305 C HA 0.112 4.572 4.460 -0.000 0.000 0.284 305 C C 2.396 177.446 174.990 0.099 0.000 1.338 305 C CA -0.194 59.004 59.018 0.300 0.000 1.724 305 C CB -0.512 27.429 27.740 0.336 0.000 2.131 305 C HN 0.372 nan 8.230 nan 0.000 0.513 306 I N 1.385 121.998 120.570 0.072 0.000 2.248 306 I HA -0.274 3.896 4.170 -0.000 0.000 0.248 306 I C 2.427 178.527 176.117 -0.029 0.000 1.107 306 I CA 1.654 62.958 61.300 0.008 0.000 1.373 306 I CB -0.482 37.524 38.000 0.009 0.000 1.055 306 I HN 0.425 nan 8.210 nan 0.000 0.418 307 K N 0.732 121.125 120.400 -0.012 0.000 2.296 307 K HA -0.038 4.282 4.320 -0.000 0.000 0.200 307 K C 0.045 176.590 176.600 -0.091 0.000 1.048 307 K CA 0.268 56.535 56.287 -0.033 0.000 0.966 307 K CB 0.177 32.675 32.500 -0.004 0.000 0.754 307 K HN 0.096 nan 8.250 nan 0.000 0.466 308 K N 1.256 121.560 120.400 -0.160 0.000 3.653 308 K HA -0.219 4.101 4.320 -0.000 0.000 0.275 308 K C -0.128 176.382 176.600 -0.149 0.000 0.962 308 K CA 0.810 56.818 56.287 -0.464 0.000 0.773 308 K CB -1.607 30.512 32.500 -0.635 0.000 1.463 308 K HN 0.502 nan 8.250 nan 0.000 0.450 309 E N 0.436 120.679 120.200 0.072 0.000 2.052 309 E HA -0.017 4.333 4.350 -0.000 0.000 0.192 309 E C 0.108 176.843 176.600 0.226 0.000 0.958 309 E CA 0.357 56.827 56.400 0.116 0.000 0.835 309 E CB 0.105 29.849 29.700 0.074 0.000 0.811 309 E HN 0.266 nan 8.360 nan 0.000 0.462 310 Q N 0.985 120.965 119.800 0.299 0.000 2.400 310 Q HA 0.189 4.528 4.340 -0.000 0.000 0.255 310 Q C -2.137 174.082 176.000 0.365 0.000 1.008 310 Q CA -2.002 53.968 55.803 0.279 0.000 0.841 310 Q CB 1.250 30.091 28.738 0.172 0.000 1.220 310 Q HN 0.022 nan 8.270 nan 0.000 0.474 311 P HA -0.211 nan 4.420 nan 0.000 0.217 311 P C 1.085 178.369 177.300 -0.026 0.000 1.151 311 P CA 1.556 64.515 63.100 -0.235 0.000 0.849 311 P CB 0.209 31.872 31.700 -0.062 0.000 0.787 312 S N -2.869 112.920 115.700 0.148 0.000 2.641 312 S HA -0.158 4.312 4.470 -0.000 0.000 0.239 312 S C 1.468 176.342 174.600 0.457 0.000 0.972 312 S CA 1.182 59.512 58.200 0.216 0.000 0.954 312 S CB -1.143 62.124 63.200 0.111 0.000 0.767 312 S HN 0.358 nan 8.310 nan 0.000 0.539 313 H N 0.255 119.524 119.070 0.330 0.000 1.955 313 H HA 0.152 4.708 4.556 -0.000 0.000 0.196 313 H C 1.363 176.975 175.328 0.473 0.000 0.891 313 H CA 0.265 56.595 56.048 0.470 0.000 1.001 313 H CB -0.578 29.350 29.762 0.277 0.000 1.195 313 H HN 0.366 nan 8.280 nan 0.000 0.384 314 Y N 1.067 121.582 120.300 0.358 0.000 2.680 314 Y HA 0.277 4.827 4.550 -0.000 0.000 0.303 314 Y C 0.886 176.857 175.900 0.119 0.000 1.166 314 Y CA 0.405 58.633 58.100 0.213 0.000 1.344 314 Y CB -0.140 38.473 38.460 0.256 0.000 1.002 314 Y HN 0.084 nan 8.280 nan 0.000 0.537 315 K N -1.134 119.164 120.400 -0.170 0.000 2.374 315 K HA 0.173 4.493 4.320 -0.000 0.000 0.202 315 K C -0.549 175.764 176.600 -0.480 0.000 1.040 315 K CA 0.109 56.190 56.287 -0.343 0.000 1.085 315 K CB 0.332 32.504 32.500 -0.546 0.000 0.873 315 K HN 0.362 nan 8.250 nan 0.000 0.539 316 Y N -1.887 118.355 120.300 -0.096 0.000 2.666 316 Y HA 0.145 4.695 4.550 -0.000 0.000 0.260 316 Y C 1.570 177.138 175.900 -0.553 0.000 1.089 316 Y CA -0.576 57.426 58.100 -0.163 0.000 1.246 316 Y CB -0.099 38.359 38.460 -0.003 0.000 1.353 316 Y HN 0.137 nan 8.280 nan 0.000 0.558 317 H N 1.092 119.839 119.070 -0.538 0.000 2.253 317 H HA -0.181 4.375 4.556 -0.000 0.000 0.299 317 H C 2.144 177.200 175.328 -0.454 0.000 1.064 317 H CA 1.909 57.569 56.048 -0.647 0.000 1.264 317 H CB 0.262 29.925 29.762 -0.165 0.000 1.371 317 H HN 0.435 nan 8.280 nan 0.000 0.493 318 E N 0.762 120.709 120.200 -0.422 0.000 2.086 318 E HA -0.283 4.067 4.350 -0.000 0.000 0.205 318 E C 2.367 178.637 176.600 -0.549 0.000 1.027 318 E CA 1.832 57.750 56.400 -0.804 0.000 0.830 318 E CB -0.129 29.269 29.700 -0.503 0.000 0.751 318 E HN 0.365 nan 8.360 nan 0.000 0.456 319 K N -0.661 119.526 120.400 -0.355 0.000 2.211 319 K HA -0.178 4.142 4.320 -0.000 0.000 0.204 319 K C 1.262 177.600 176.600 -0.437 0.000 1.047 319 K CA 1.477 57.562 56.287 -0.337 0.000 0.935 319 K CB -0.043 32.298 32.500 -0.265 0.000 0.728 319 K HN 0.389 nan 8.250 nan 0.000 0.452 320 H N -1.584 117.285 119.070 -0.335 0.000 2.672 320 H HA -0.025 4.531 4.556 -0.000 0.000 0.277 320 H C 0.939 176.113 175.328 -0.257 0.000 1.074 320 H CA -0.083 55.778 56.048 -0.311 0.000 1.173 320 H CB 0.358 29.793 29.762 -0.545 0.000 1.558 320 H HN 0.231 nan 8.280 nan 0.000 0.539 321 Y N 2.572 122.703 120.300 -0.280 0.000 2.053 321 Y HA -0.295 4.255 4.550 -0.000 0.000 0.277 321 Y C 2.516 178.366 175.900 -0.083 0.000 1.159 321 Y CA 1.874 59.864 58.100 -0.183 0.000 1.125 321 Y CB -0.587 37.616 38.460 -0.428 0.000 0.969 321 Y HN 0.137 nan 8.280 nan 0.000 0.492 322 A N 0.361 122.972 122.820 -0.348 0.000 1.873 322 A HA -0.332 3.988 4.320 -0.000 0.000 0.218 322 A C 2.221 179.690 177.584 -0.190 0.000 1.193 322 A CA 2.358 54.181 52.037 -0.356 0.000 0.629 322 A CB -1.272 17.627 19.000 -0.168 0.000 0.826 322 A HN 0.642 nan 8.150 nan 0.000 0.447 323 N N -0.275 118.393 118.700 -0.053 0.000 2.188 323 N HA -0.021 4.719 4.740 -0.000 0.000 0.184 323 N C 1.735 177.345 175.510 0.165 0.000 1.018 323 N CA 1.669 54.781 53.050 0.104 0.000 0.858 323 N CB -0.370 38.259 38.487 0.236 0.000 0.989 323 N HN 0.394 nan 8.380 nan 0.000 0.426 324 A N 0.579 123.413 122.820 0.024 0.000 1.858 324 A HA -0.014 4.306 4.320 -0.000 0.000 0.216 324 A C 2.368 179.981 177.584 0.049 0.000 1.190 324 A CA 2.032 54.053 52.037 -0.026 0.000 0.617 324 A CB -1.398 17.480 19.000 -0.203 0.000 0.827 324 A HN 0.387 nan 8.150 nan 0.000 0.443 325 A N 0.161 122.923 122.820 -0.096 0.000 1.927 325 A HA -0.193 4.127 4.320 -0.000 0.000 0.220 325 A C 1.994 179.570 177.584 -0.013 0.000 1.185 325 A CA 2.037 54.011 52.037 -0.105 0.000 0.639 325 A CB -0.631 18.195 19.000 -0.290 0.000 0.820 325 A HN 0.478 nan 8.150 nan 0.000 0.451 326 I N -1.851 118.729 120.570 0.017 0.000 2.233 326 I HA -0.145 4.025 4.170 -0.000 0.000 0.243 326 I C 2.320 178.489 176.117 0.086 0.000 1.093 326 I CA 1.061 62.390 61.300 0.049 0.000 1.380 326 I CB -1.791 36.251 38.000 0.069 0.000 1.067 326 I HN 0.410 nan 8.210 nan 0.000 0.413 327 F N 2.351 122.322 119.950 0.034 0.000 2.236 327 F HA -0.210 4.317 4.527 -0.000 0.000 0.302 327 F C 2.415 178.219 175.800 0.007 0.000 1.073 327 F CA 1.427 59.454 58.000 0.046 0.000 1.336 327 F CB -0.077 39.023 39.000 0.165 0.000 1.040 327 F HN 0.052 nan 8.300 nan 0.000 0.507 328 A N -1.009 121.867 122.820 0.094 0.000 2.014 328 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 328 A C 1.656 179.201 177.584 -0.064 0.000 1.163 328 A CA 1.636 53.678 52.037 0.008 0.000 0.652 328 A CB -0.516 18.493 19.000 0.015 0.000 0.808 328 A HN 0.408 nan 8.150 nan 0.000 0.449 329 D N -0.311 120.052 120.400 -0.061 0.000 2.388 329 D HA 0.146 4.786 4.640 -0.000 0.000 0.221 329 D C 0.096 176.342 176.300 -0.090 0.000 1.133 329 D CA 0.167 54.133 54.000 -0.057 0.000 0.831 329 D CB 0.340 41.128 40.800 -0.020 0.000 0.962 329 D HN 0.294 nan 8.370 nan 0.000 0.502 330 S N 0.029 115.620 115.700 -0.181 0.000 2.646 330 S HA 0.211 4.681 4.470 -0.000 0.000 0.276 330 S C 1.117 175.605 174.600 -0.186 0.000 1.222 330 S CA -0.421 57.661 58.200 -0.198 0.000 1.014 330 S CB 1.554 64.546 63.200 -0.346 0.000 0.991 330 S HN -0.053 nan 8.310 nan 0.000 0.533 331 K N 1.159 121.486 120.400 -0.122 0.000 2.361 331 K HA 0.116 4.436 4.320 -0.000 0.000 0.194 331 K C -0.451 176.090 176.600 -0.099 0.000 1.032 331 K CA 0.154 56.387 56.287 -0.090 0.000 1.048 331 K CB -0.033 32.443 32.500 -0.040 0.000 0.842 331 K HN 0.674 nan 8.250 nan 0.000 0.526 332 N N 0.766 119.387 118.700 -0.132 0.000 2.790 332 N HA 0.062 4.802 4.740 -0.000 0.000 0.256 332 N C 0.078 175.435 175.510 -0.254 0.000 1.409 332 N CA -0.444 52.531 53.050 -0.124 0.000 0.799 332 N CB 0.838 39.312 38.487 -0.022 0.000 1.170 332 N HN -0.040 nan 8.380 nan 0.000 0.507 333 Q N 0.556 120.170 119.800 -0.310 0.000 2.062 333 Q HA -0.012 4.328 4.340 -0.000 0.000 0.196 333 Q C 1.397 177.337 176.000 -0.100 0.000 0.967 333 Q CA 0.752 56.314 55.803 -0.400 0.000 0.832 333 Q CB 0.153 28.610 28.738 -0.468 0.000 0.899 333 Q HN 0.509 nan 8.270 nan 0.000 0.442 334 K N 0.813 121.173 120.400 -0.067 0.000 2.152 334 K HA -0.123 4.197 4.320 -0.000 0.000 0.206 334 K C 1.776 178.339 176.600 -0.061 0.000 1.048 334 K CA 1.568 57.838 56.287 -0.029 0.000 0.933 334 K CB 0.080 32.569 32.500 -0.019 0.000 0.721 334 K HN 0.166 nan 8.250 nan 0.000 0.447 335 T N 0.822 115.318 114.554 -0.097 0.000 2.951 335 T HA -0.026 4.324 4.350 -0.000 0.000 0.268 335 T C 1.756 176.303 174.700 -0.255 0.000 1.073 335 T CA 0.966 63.016 62.100 -0.084 0.000 1.134 335 T CB -0.028 68.836 68.868 -0.007 0.000 0.884 335 T HN 0.184 nan 8.240 nan 0.000 0.479 336 I N 0.443 120.710 120.570 -0.505 0.000 2.406 336 I HA -0.078 4.092 4.170 -0.000 0.000 0.249 336 I C 2.408 178.310 176.117 -0.358 0.000 1.122 336 I CA 0.552 61.316 61.300 -0.892 0.000 1.431 336 I CB -0.312 37.112 38.000 -0.959 0.000 1.087 336 I HN 0.283 nan 8.210 nan 0.000 0.424 337 C N 0.047 119.244 119.300 -0.171 0.000 2.440 337 C HA -0.111 4.349 4.460 -0.000 0.000 0.278 337 C C 2.806 177.753 174.990 -0.071 0.000 1.295 337 C CA 0.477 59.430 59.018 -0.109 0.000 1.738 337 C CB -0.798 26.913 27.740 -0.048 0.000 1.987 337 C HN 0.497 nan 8.230 nan 0.000 0.492 338 Q N 0.755 120.524 119.800 -0.052 0.000 2.135 338 Q HA -0.227 4.113 4.340 -0.000 0.000 0.204 338 Q C 2.133 178.139 176.000 0.011 0.000 0.981 338 Q CA 1.780 57.576 55.803 -0.013 0.000 0.856 338 Q CB -0.473 28.267 28.738 0.004 0.000 0.902 338 Q HN 0.839 nan 8.270 nan 0.000 0.425 339 Q N -0.733 119.084 119.800 0.030 0.000 2.083 339 Q HA -0.031 4.309 4.340 -0.000 0.000 0.198 339 Q C 1.847 177.882 176.000 0.059 0.000 0.969 339 Q CA 1.445 57.308 55.803 0.099 0.000 0.838 339 Q CB -0.160 28.735 28.738 0.262 0.000 0.900 339 Q HN 0.291 nan 8.270 nan 0.000 0.436 340 A N 0.067 122.892 122.820 0.008 0.000 1.858 340 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 340 A C 2.274 179.842 177.584 -0.027 0.000 1.190 340 A CA 1.619 53.645 52.037 -0.018 0.000 0.617 340 A CB -1.066 17.886 19.000 -0.081 0.000 0.827 340 A HN 0.290 nan 8.150 nan 0.000 0.443 341 V N 0.897 120.789 119.914 -0.037 0.000 2.282 341 V HA -0.322 3.798 4.120 -0.000 0.000 0.249 341 V C 2.262 178.343 176.094 -0.021 0.000 1.057 341 V CA 2.472 64.750 62.300 -0.036 0.000 1.032 341 V CB -0.943 30.861 31.823 -0.032 0.000 0.645 341 V HN 0.519 nan 8.190 nan 0.000 0.447 342 D N -0.181 120.217 120.400 -0.004 0.000 2.133 342 D HA -0.164 4.476 4.640 -0.000 0.000 0.195 342 D C 2.276 178.576 176.300 0.002 0.000 0.997 342 D CA 2.004 56.007 54.000 0.004 0.000 0.840 342 D CB -0.469 40.343 40.800 0.021 0.000 0.947 342 D HN 0.445 nan 8.370 nan 0.000 0.452 343 T N 0.638 115.196 114.554 0.006 0.000 2.665 343 T HA -0.134 4.216 4.350 -0.000 0.000 0.268 343 T C 2.259 176.952 174.700 -0.011 0.000 1.035 343 T CA 1.173 63.275 62.100 0.004 0.000 1.151 343 T CB -0.458 68.416 68.868 0.010 0.000 0.862 343 T HN -0.017 nan 8.240 nan 0.000 0.438 344 V N 1.377 121.276 119.914 -0.025 0.000 2.261 344 V HA -0.131 3.989 4.120 -0.000 0.000 0.246 344 V C 2.537 178.613 176.094 -0.029 0.000 1.047 344 V CA 1.507 63.785 62.300 -0.036 0.000 1.015 344 V CB -0.711 31.078 31.823 -0.056 0.000 0.642 344 V HN 0.425 nan 8.190 nan 0.000 0.446 345 L N -0.121 121.087 121.223 -0.026 0.000 2.079 345 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 345 L C 2.685 179.544 176.870 -0.018 0.000 1.081 345 L CA 1.581 56.407 54.840 -0.023 0.000 0.752 345 L CB -0.692 41.355 42.059 -0.020 0.000 0.896 345 L HN 0.407 nan 8.230 nan 0.000 0.433 346 A N -0.026 122.787 122.820 -0.013 0.000 1.877 346 A HA -0.280 4.040 4.320 -0.000 0.000 0.216 346 A C 2.281 179.858 177.584 -0.012 0.000 1.186 346 A CA 2.093 54.124 52.037 -0.010 0.000 0.620 346 A CB -0.428 18.570 19.000 -0.004 0.000 0.822 346 A HN 0.240 nan 8.150 nan 0.000 0.443 347 K N 0.317 120.709 120.400 -0.014 0.000 2.032 347 K HA -0.165 4.155 4.320 -0.000 0.000 0.209 347 K C 2.075 178.665 176.600 -0.017 0.000 1.048 347 K CA 2.073 58.351 56.287 -0.015 0.000 0.927 347 K CB -0.284 32.206 32.500 -0.017 0.000 0.712 347 K HN 0.451 nan 8.250 nan 0.000 0.441 348 K N 0.059 120.447 120.400 -0.020 0.000 2.074 348 K HA -0.258 4.062 4.320 -0.000 0.000 0.209 348 K C 2.229 178.819 176.600 -0.018 0.000 1.048 348 K CA 1.767 58.042 56.287 -0.020 0.000 0.926 348 K CB -0.145 32.340 32.500 -0.023 0.000 0.713 348 K HN 0.017 nan 8.250 nan 0.000 0.444 349 R N 0.606 121.095 120.500 -0.018 0.000 2.070 349 R HA -0.107 4.233 4.340 -0.000 0.000 0.233 349 R C 2.105 178.395 176.300 -0.017 0.000 1.137 349 R CA 1.848 57.937 56.100 -0.019 0.000 0.945 349 R CB -0.716 29.574 30.300 -0.017 0.000 0.845 349 R HN 0.068 nan 8.270 nan 0.000 0.430 350 V N 1.604 121.509 119.914 -0.015 0.000 2.231 350 V HA -0.313 3.807 4.120 -0.000 0.000 0.248 350 V C 1.762 177.847 176.094 -0.015 0.000 1.054 350 V CA 2.395 64.687 62.300 -0.014 0.000 1.015 350 V CB -0.657 31.159 31.823 -0.012 0.000 0.638 350 V HN 0.415 nan 8.190 nan 0.000 0.444 351 D N -0.404 119.987 120.400 -0.014 0.000 2.218 351 D HA -0.130 4.510 4.640 -0.000 0.000 0.204 351 D C 2.291 178.585 176.300 -0.010 0.000 0.976 351 D CA 1.597 55.590 54.000 -0.012 0.000 0.853 351 D CB -0.219 40.574 40.800 -0.012 0.000 0.939 351 D HN 0.450 nan 8.370 nan 0.000 0.481 352 S N -0.761 114.931 115.700 -0.013 0.000 2.515 352 S HA 0.048 4.518 4.470 -0.000 0.000 0.231 352 S C 1.682 176.267 174.600 -0.026 0.000 0.987 352 S CA 0.254 58.445 58.200 -0.016 0.000 0.936 352 S CB 0.159 63.346 63.200 -0.022 0.000 0.766 352 S HN 0.177 nan 8.310 nan 0.000 0.528 353 L N -0.360 120.848 121.223 -0.024 0.000 2.685 353 L HA 0.294 4.634 4.340 -0.000 0.000 0.235 353 L C 2.121 178.976 176.870 -0.026 0.000 1.070 353 L CA 0.205 55.029 54.840 -0.027 0.000 0.888 353 L CB 0.100 42.144 42.059 -0.025 0.000 1.203 353 L HN 0.207 nan 8.230 nan 0.000 0.499 354 Q N -0.465 119.322 119.800 -0.021 0.000 2.378 354 Q HA 0.233 4.573 4.340 -0.000 0.000 0.216 354 Q C 0.386 176.373 176.000 -0.021 0.000 0.892 354 Q CA 0.062 55.853 55.803 -0.020 0.000 0.931 354 Q CB 1.123 29.851 28.738 -0.017 0.000 1.086 354 Q HN 0.349 nan 8.270 nan 0.000 0.528 355 L N 1.884 123.095 121.223 -0.019 0.000 2.421 355 L HA 0.238 4.578 4.340 -0.000 0.000 0.263 355 L C 0.538 177.395 176.870 -0.022 0.000 1.122 355 L CA -0.409 54.421 54.840 -0.018 0.000 0.804 355 L CB 1.103 43.154 42.059 -0.012 0.000 1.150 355 L HN 0.090 nan 8.230 nan 0.000 0.457 356 T N -2.026 112.512 114.554 -0.026 0.000 2.875 356 T HA 0.298 4.648 4.350 -0.000 0.000 0.284 356 T C 1.055 175.746 174.700 -0.015 0.000 0.995 356 T CA -0.815 61.263 62.100 -0.038 0.000 1.060 356 T CB 1.384 70.220 68.868 -0.054 0.000 0.967 356 T HN 0.500 nan 8.240 nan 0.000 0.476 357 R N 0.700 121.193 120.500 -0.012 0.000 2.154 357 R HA -0.165 4.175 4.340 -0.000 0.000 0.248 357 R C 2.200 178.560 176.300 0.099 0.000 1.155 357 R CA 1.770 57.923 56.100 0.088 0.000 0.979 357 R CB -0.182 30.114 30.300 -0.006 0.000 0.869 357 R HN 0.809 nan 8.270 nan 0.000 0.452 358 E N 0.781 120.974 120.200 -0.012 0.000 2.216 358 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 358 E C 1.720 178.271 176.600 -0.081 0.000 0.988 358 E CA 0.666 57.033 56.400 -0.055 0.000 0.834 358 E CB 0.221 29.882 29.700 -0.064 0.000 0.772 358 E HN 0.430 nan 8.360 nan 0.000 0.479 359 Q N -0.339 119.430 119.800 -0.052 0.000 2.224 359 Q HA -0.094 4.246 4.340 -0.000 0.000 0.203 359 Q C 2.191 178.145 176.000 -0.077 0.000 0.970 359 Q CA 1.129 56.900 55.803 -0.053 0.000 0.865 359 Q CB 0.054 28.773 28.738 -0.032 0.000 0.922 359 Q HN 0.380 nan 8.270 nan 0.000 0.445 360 M N 0.070 119.630 119.600 -0.066 0.000 2.077 360 M HA -0.152 4.328 4.480 -0.000 0.000 0.261 360 M C 2.213 178.336 176.300 -0.295 0.000 1.070 360 M CA 1.263 56.501 55.300 -0.103 0.000 1.125 360 M CB -0.353 32.276 32.600 0.048 0.000 1.339 360 M HN 0.226 nan 8.290 nan 0.000 0.409 361 L N 0.018 120.976 121.223 -0.441 0.000 2.079 361 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 361 L C 2.437 178.906 176.870 -0.669 0.000 1.081 361 L CA 1.491 55.892 54.840 -0.732 0.000 0.752 361 L CB -0.496 41.134 42.059 -0.715 0.000 0.896 361 L HN 0.393 nan 8.230 nan 0.000 0.433 362 T N -0.525 113.806 114.554 -0.372 0.000 2.708 362 T HA -0.149 4.201 4.350 -0.000 0.000 0.266 362 T C 1.601 176.246 174.700 -0.093 0.000 1.037 362 T CA 1.452 63.440 62.100 -0.186 0.000 1.146 362 T CB -0.247 68.579 68.868 -0.068 0.000 0.865 362 T HN 0.321 nan 8.240 nan 0.000 0.435 363 N N 0.731 119.369 118.700 -0.103 0.000 2.289 363 N HA -0.059 4.681 4.740 -0.000 0.000 0.184 363 N C 1.940 177.421 175.510 -0.048 0.000 1.016 363 N CA 0.763 53.780 53.050 -0.054 0.000 0.872 363 N CB -0.244 38.209 38.487 -0.057 0.000 0.973 363 N HN 0.235 nan 8.380 nan 0.000 0.433 364 R N 0.376 120.809 120.500 -0.112 0.000 2.055 364 R HA 0.084 4.424 4.340 -0.000 0.000 0.226 364 R C 1.635 178.021 176.300 0.143 0.000 1.135 364 R CA 1.042 57.111 56.100 -0.052 0.000 0.959 364 R CB -0.909 29.280 30.300 -0.185 0.000 0.854 364 R HN 0.001 nan 8.270 nan 0.000 0.431 365 F N 1.501 121.413 119.950 -0.065 0.000 2.307 365 F HA -0.093 4.434 4.527 -0.000 0.000 0.301 365 F C 1.893 177.671 175.800 -0.036 0.000 1.076 365 F CA 0.766 58.743 58.000 -0.037 0.000 1.383 365 F CB -0.894 38.113 39.000 0.011 0.000 1.055 365 F HN 0.184 nan 8.300 nan 0.000 0.526 366 N N 0.321 119.120 118.700 0.166 0.000 2.216 366 N HA -0.136 4.604 4.740 -0.000 0.000 0.183 366 N C 1.444 176.991 175.510 0.062 0.000 1.017 366 N CA 1.153 54.260 53.050 0.094 0.000 0.861 366 N CB -0.198 38.329 38.487 0.067 0.000 0.986 366 N HN 0.256 nan 8.380 nan 0.000 0.428 367 D N 0.883 121.313 120.400 0.050 0.000 2.123 367 D HA -0.041 4.599 4.640 -0.000 0.000 0.200 367 D C 2.184 178.491 176.300 0.011 0.000 0.976 367 D CA 0.366 54.381 54.000 0.026 0.000 0.831 367 D CB -0.088 40.719 40.800 0.012 0.000 0.974 367 D HN 0.235 nan 8.370 nan 0.000 0.469 368 L N 0.469 121.699 121.223 0.012 0.000 2.046 368 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 368 L C 2.464 179.275 176.870 -0.099 0.000 1.077 368 L CA 0.635 55.446 54.840 -0.048 0.000 0.747 368 L CB -0.294 41.728 42.059 -0.062 0.000 0.896 368 L HN 0.003 nan 8.230 nan 0.000 0.432 369 L N -0.507 120.666 121.223 -0.083 0.000 2.549 369 L HA -0.165 4.175 4.340 -0.000 0.000 0.229 369 L C 1.662 178.554 176.870 0.036 0.000 1.158 369 L CA 0.442 55.219 54.840 -0.105 0.000 0.842 369 L CB -0.324 41.700 42.059 -0.058 0.000 0.952 369 L HN 0.272 nan 8.230 nan 0.000 0.452 370 D N -0.447 119.972 120.400 0.031 0.000 2.216 370 D HA -0.038 4.602 4.640 -0.000 0.000 0.208 370 D C 2.253 178.582 176.300 0.048 0.000 0.960 370 D CA 0.597 54.635 54.000 0.064 0.000 0.861 370 D CB 0.195 41.024 40.800 0.049 0.000 0.985 370 D HN 0.162 nan 8.370 nan 0.000 0.493 371 R N 0.162 120.659 120.500 -0.005 0.000 2.070 371 R HA -0.051 4.289 4.340 -0.000 0.000 0.233 371 R C 2.456 178.717 176.300 -0.065 0.000 1.137 371 R CA 1.141 57.215 56.100 -0.044 0.000 0.945 371 R CB -0.324 29.922 30.300 -0.090 0.000 0.845 371 R HN 0.197 nan 8.270 nan 0.000 0.430 372 M N 0.769 120.321 119.600 -0.081 0.000 2.089 372 M HA -0.242 4.238 4.480 -0.000 0.000 0.257 372 M C 1.721 178.228 176.300 0.346 0.000 1.071 372 M CA 1.565 56.877 55.300 0.019 0.000 1.096 372 M CB -0.489 32.025 32.600 -0.143 0.000 1.330 372 M HN 0.056 nan 8.290 nan 0.000 0.403 373 D N 0.627 121.260 120.400 0.388 0.000 2.133 373 D HA -0.173 4.467 4.640 -0.000 0.000 0.192 373 D C 1.860 178.301 176.300 0.234 0.000 1.001 373 D CA 1.545 55.778 54.000 0.388 0.000 0.844 373 D CB -0.221 40.737 40.800 0.262 0.000 0.944 373 D HN 0.413 nan 8.370 nan 0.000 0.447 374 I N 0.714 121.371 120.570 0.145 0.000 2.480 374 I HA -0.154 4.016 4.170 -0.000 0.000 0.251 374 I C 2.574 178.717 176.117 0.043 0.000 1.124 374 I CA 0.419 61.783 61.300 0.107 0.000 1.444 374 I CB -0.182 37.885 38.000 0.112 0.000 1.098 374 I HN 0.034 nan 8.210 nan 0.000 0.428 375 M N -0.208 119.345 119.600 -0.079 0.000 2.175 375 M HA -0.110 4.370 4.480 -0.000 0.000 0.264 375 M C 0.991 177.130 176.300 -0.267 0.000 1.063 375 M CA 2.018 57.160 55.300 -0.263 0.000 1.119 375 M CB -0.533 31.727 32.600 -0.566 0.000 1.377 375 M HN -0.019 nan 8.290 nan 0.000 0.415 376 F N 1.812 121.812 119.950 0.084 0.000 2.660 376 F HA 0.527 5.054 4.527 -0.000 0.000 0.297 376 F C 1.263 177.114 175.800 0.085 0.000 1.132 376 F CA -0.470 57.599 58.000 0.115 0.000 1.372 376 F CB -0.439 38.707 39.000 0.244 0.000 1.003 376 F HN 0.160 nan 8.300 nan 0.000 0.524 377 G N -0.589 108.320 108.800 0.183 0.000 2.820 377 G HA2 0.361 4.321 3.960 -0.000 0.000 0.291 377 G HA3 0.361 4.321 3.960 -0.000 0.000 0.291 377 G C 0.789 175.735 174.900 0.077 0.000 1.323 377 G CA 0.020 45.189 45.100 0.115 0.000 1.055 377 G HN 0.130 nan 8.290 nan 0.000 0.520 378 S N -0.890 114.839 115.700 0.048 0.000 2.353 378 S HA -0.241 4.229 4.470 -0.000 0.000 0.222 378 S C 2.322 176.934 174.600 0.021 0.000 1.035 378 S CA 2.574 60.790 58.200 0.028 0.000 1.025 378 S CB -1.186 62.022 63.200 0.012 0.000 0.902 378 S HN 1.080 nan 8.310 nan 0.000 0.440 379 T N -0.434 114.131 114.554 0.019 0.000 3.035 379 T HA 0.277 4.627 4.350 -0.000 0.000 0.268 379 T C 1.066 175.777 174.700 0.018 0.000 1.109 379 T CA 0.529 62.626 62.100 -0.006 0.000 1.119 379 T CB -0.907 67.940 68.868 -0.035 0.000 0.900 379 T HN 0.556 nan 8.240 nan 0.000 0.503 380 G N 0.728 109.552 108.800 0.040 0.000 2.588 380 G HA2 0.437 4.397 3.960 -0.000 0.000 0.281 380 G HA3 0.437 4.397 3.960 -0.000 0.000 0.281 380 G C 0.291 175.209 174.900 0.031 0.000 1.236 380 G CA -0.180 44.938 45.100 0.031 0.000 0.969 380 G HN 0.567 nan 8.290 nan 0.000 0.504 381 S N -1.880 113.834 115.700 0.024 0.000 2.977 381 S HA 0.599 5.069 4.470 -0.000 0.000 0.250 381 S C 0.185 174.829 174.600 0.074 0.000 1.005 381 S CA 0.157 58.385 58.200 0.047 0.000 1.081 381 S CB 0.373 63.598 63.200 0.041 0.000 1.018 381 S HN 1.101 nan 8.310 nan 0.000 0.539 382 A N 1.113 123.971 122.820 0.063 0.000 2.305 382 A HA 0.646 4.966 4.320 -0.000 0.000 0.322 382 A C -0.514 177.276 177.584 0.344 0.000 1.187 382 A CA -0.453 51.671 52.037 0.145 0.000 0.825 382 A CB 0.720 19.561 19.000 -0.264 0.000 1.164 382 A HN 0.345 nan 8.150 nan 0.000 0.498 383 D N 2.723 123.401 120.400 0.463 0.000 2.411 383 D HA 0.148 4.788 4.640 -0.000 0.000 0.225 383 D C 0.900 177.598 176.300 0.663 0.000 1.156 383 D CA -0.351 53.905 54.000 0.427 0.000 0.874 383 D CB 0.721 41.661 40.800 0.233 0.000 1.034 383 D HN 0.352 nan 8.370 nan 0.000 0.502 384 I N 3.954 124.869 120.570 0.575 0.000 2.399 384 I HA -0.200 3.970 4.170 -0.000 0.000 0.254 384 I C 1.873 178.317 176.117 0.546 0.000 1.146 384 I CA 1.482 63.003 61.300 0.369 0.000 1.412 384 I CB -0.111 37.950 38.000 0.103 0.000 1.076 384 I HN 0.549 nan 8.210 nan 0.000 0.432 385 E N 0.073 120.577 120.200 0.506 0.000 2.107 385 E HA -0.215 4.135 4.350 -0.000 0.000 0.191 385 E C 1.969 178.778 176.600 0.348 0.000 0.982 385 E CA 1.012 57.739 56.400 0.544 0.000 0.809 385 E CB -0.077 29.816 29.700 0.321 0.000 0.756 385 E HN 0.618 nan 8.360 nan 0.000 0.459 386 E N -0.456 119.929 120.200 0.308 0.000 2.106 386 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 386 E C 1.658 178.460 176.600 0.335 0.000 0.984 386 E CA 0.990 57.560 56.400 0.283 0.000 0.806 386 E CB -0.100 29.669 29.700 0.116 0.000 0.750 386 E HN 0.404 nan 8.360 nan 0.000 0.458 387 W N 0.374 121.844 121.300 0.284 0.000 2.379 387 W HA -0.076 4.585 4.660 0.000 0.000 0.307 387 W C 2.287 178.843 176.519 0.062 0.000 1.200 387 W CA 0.490 57.962 57.345 0.212 0.000 1.297 387 W CB -0.260 29.375 29.460 0.291 0.000 1.140 387 W HN 0.037 nan 8.180 nan 0.000 0.507 388 M N 0.082 119.747 119.600 0.108 0.000 2.267 388 M HA -0.169 4.311 4.480 -0.000 0.000 0.263 388 M C 2.055 178.352 176.300 -0.005 0.000 1.063 388 M CA 1.806 56.966 55.300 -0.233 0.000 1.090 388 M CB -1.653 30.376 32.600 -0.951 0.000 1.392 388 M HN 0.121 nan 8.290 nan 0.000 0.422 389 A N -0.357 122.528 122.820 0.108 0.000 1.930 389 A HA 0.028 4.347 4.320 -0.000 0.000 0.217 389 A C 2.370 180.053 177.584 0.165 0.000 1.175 389 A CA 1.740 53.880 52.037 0.173 0.000 0.627 389 A CB -1.268 17.909 19.000 0.295 0.000 0.815 389 A HN 0.504 nan 8.150 nan 0.000 0.443 390 G N -0.462 108.411 108.800 0.121 0.000 2.432 390 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.219 390 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.219 390 G C 1.442 176.486 174.900 0.241 0.000 1.135 390 G CA 1.273 46.431 45.100 0.097 0.000 0.767 390 G HN 0.329 nan 8.290 nan 0.000 0.550 391 V N 1.493 121.549 119.914 0.236 0.000 2.307 391 V HA -0.085 4.035 4.120 -0.000 0.000 0.245 391 V C 3.300 179.629 176.094 0.392 0.000 1.045 391 V CA 1.855 64.329 62.300 0.291 0.000 1.024 391 V CB -1.008 30.925 31.823 0.183 0.000 0.651 391 V HN 0.443 nan 8.190 nan 0.000 0.449 392 A N -0.672 122.371 122.820 0.372 0.000 1.908 392 A HA -0.302 4.018 4.320 -0.000 0.000 0.218 392 A C 1.975 179.679 177.584 0.199 0.000 1.181 392 A CA 2.187 54.346 52.037 0.203 0.000 0.627 392 A CB -0.984 18.000 19.000 -0.027 0.000 0.818 392 A HN 0.733 nan 8.150 nan 0.000 0.445 393 W N 0.374 121.722 121.300 0.080 0.000 2.355 393 W HA -0.125 4.535 4.660 -0.000 0.000 0.309 393 W C 1.867 178.436 176.519 0.084 0.000 1.206 393 W CA 1.831 59.208 57.345 0.053 0.000 1.284 393 W CB -0.301 29.150 29.460 -0.015 0.000 1.145 393 W HN 0.245 nan 8.180 nan 0.000 0.502 394 L N -0.651 120.747 121.223 0.292 0.000 2.083 394 L HA -0.262 4.078 4.340 -0.000 0.000 0.209 394 L C 2.530 179.393 176.870 -0.011 0.000 1.083 394 L CA 1.390 56.314 54.840 0.140 0.000 0.752 394 L CB -1.031 41.201 42.059 0.288 0.000 0.899 394 L HN 0.108 nan 8.230 nan 0.000 0.433 395 H N -1.250 117.841 119.070 0.034 0.000 2.563 395 H HA -0.042 4.514 4.556 -0.000 0.000 0.272 395 H C 1.211 176.506 175.328 -0.055 0.000 1.005 395 H CA 0.662 56.728 56.048 0.029 0.000 1.171 395 H CB 0.298 30.177 29.762 0.196 0.000 1.351 395 H HN 0.393 nan 8.280 nan 0.000 0.602 396 C N -0.101 119.136 119.300 -0.106 0.000 3.243 396 C HA 0.089 4.549 4.460 -0.000 0.000 0.286 396 C C 2.211 177.040 174.990 -0.269 0.000 1.373 396 C CA -0.481 58.455 59.018 -0.137 0.000 1.749 396 C CB -0.554 27.108 27.740 -0.129 0.000 2.313 396 C HN 0.410 nan 8.230 nan 0.000 0.644 397 L N 0.122 121.117 121.223 -0.380 0.000 2.127 397 L HA 0.357 4.697 4.340 -0.000 0.000 0.203 397 L C 0.098 176.823 176.870 -0.242 0.000 1.080 397 L CA 2.169 56.777 54.840 -0.386 0.000 0.768 397 L CB -0.012 41.807 42.059 -0.400 0.000 0.924 397 L HN 0.069 nan 8.230 nan 0.000 0.444 398 L N -0.330 120.754 121.223 -0.231 0.000 2.422 398 L HA 0.539 4.879 4.340 -0.000 0.000 0.264 398 L C -2.353 174.391 176.870 -0.211 0.000 0.984 398 L CA -1.925 52.768 54.840 -0.245 0.000 0.819 398 L CB 1.231 43.128 42.059 -0.270 0.000 1.330 398 L HN -0.165 nan 8.230 nan 0.000 0.410 399 P HA 0.134 nan 4.420 nan 0.000 0.261 399 P C -0.704 176.515 177.300 -0.135 0.000 1.203 399 P CA 0.047 63.071 63.100 -0.127 0.000 0.767 399 P CB 0.130 31.766 31.700 -0.107 0.000 0.785 400 K N 1.321 121.636 120.400 -0.140 0.000 3.244 400 K HA -0.255 4.065 4.320 -0.000 0.000 0.270 400 K C 0.773 177.236 176.600 -0.228 0.000 1.016 400 K CA 0.013 56.213 56.287 -0.145 0.000 0.754 400 K CB -1.747 30.721 32.500 -0.054 0.000 1.326 400 K HN 0.311 nan 8.250 nan 0.000 0.465 401 M N 2.561 121.892 119.600 -0.448 0.000 2.163 401 M HA -0.236 4.244 4.480 -0.000 0.000 0.258 401 M C 1.966 178.141 176.300 -0.207 0.000 1.071 401 M CA 2.727 57.812 55.300 -0.358 0.000 1.093 401 M CB -0.333 31.965 32.600 -0.503 0.000 1.285 401 M HN 0.473 nan 8.290 nan 0.000 0.420 402 D N -1.197 119.029 120.400 -0.290 0.000 2.220 402 D HA -0.180 4.460 4.640 -0.000 0.000 0.198 402 D C 1.669 177.976 176.300 0.012 0.000 1.001 402 D CA 2.142 56.082 54.000 -0.100 0.000 0.875 402 D CB -0.991 39.681 40.800 -0.214 0.000 0.921 402 D HN 0.466 nan 8.370 nan 0.000 0.454 403 S N -0.589 115.104 115.700 -0.011 0.000 2.377 403 S HA -0.016 4.454 4.470 -0.000 0.000 0.223 403 S C 2.274 176.981 174.600 0.179 0.000 1.030 403 S CA 0.638 58.886 58.200 0.079 0.000 0.970 403 S CB -0.135 63.089 63.200 0.040 0.000 0.830 403 S HN 0.205 nan 8.310 nan 0.000 0.473 404 V N 1.655 121.650 119.914 0.136 0.000 2.287 404 V HA -0.155 3.964 4.120 -0.000 0.000 0.248 404 V C 2.322 178.598 176.094 0.304 0.000 1.053 404 V CA 1.511 63.963 62.300 0.253 0.000 1.027 404 V CB -0.785 31.138 31.823 0.167 0.000 0.646 404 V HN 0.315 nan 8.190 nan 0.000 0.447 405 V N -1.012 119.025 119.914 0.206 0.000 2.332 405 V HA -0.321 3.799 4.120 -0.000 0.000 0.248 405 V C 2.200 178.452 176.094 0.263 0.000 1.055 405 V CA 2.575 65.004 62.300 0.215 0.000 1.038 405 V CB -0.753 31.177 31.823 0.179 0.000 0.651 405 V HN 0.665 nan 8.190 nan 0.000 0.450 406 Y N 1.389 121.763 120.300 0.123 0.000 2.145 406 Y HA -0.243 4.307 4.550 -0.000 0.000 0.286 406 Y C 2.302 178.265 175.900 0.104 0.000 1.145 406 Y CA 2.064 60.218 58.100 0.090 0.000 1.148 406 Y CB -0.431 38.059 38.460 0.050 0.000 0.981 406 Y HN 0.343 nan 8.280 nan 0.000 0.507 407 D N -0.536 120.024 120.400 0.266 0.000 2.149 407 D HA -0.213 4.427 4.640 -0.000 0.000 0.198 407 D C 1.891 178.267 176.300 0.127 0.000 0.990 407 D CA 1.465 55.609 54.000 0.240 0.000 0.839 407 D CB -0.598 40.482 40.800 0.467 0.000 0.948 407 D HN 0.392 nan 8.370 nan 0.000 0.460 408 F N 0.832 120.671 119.950 -0.185 0.000 2.074 408 F HA -0.038 4.489 4.527 0.000 0.000 0.293 408 F C 2.084 177.684 175.800 -0.333 0.000 1.116 408 F CA 0.992 58.609 58.000 -0.640 0.000 1.212 408 F CB -0.524 38.024 39.000 -0.753 0.000 0.998 408 F HN -0.119 nan 8.300 nan 0.000 0.471 409 L N 0.270 121.409 121.223 -0.139 0.000 2.010 409 L HA -0.356 3.984 4.340 -0.000 0.000 0.219 409 L C 2.669 179.384 176.870 -0.259 0.000 1.077 409 L CA 1.666 56.402 54.840 -0.174 0.000 0.773 409 L CB -0.826 41.199 42.059 -0.056 0.000 0.892 409 L HN 0.111 nan 8.230 nan 0.000 0.436 410 K N -0.478 119.721 120.400 -0.334 0.000 1.991 410 K HA -0.241 4.079 4.320 -0.000 0.000 0.212 410 K C 2.194 178.702 176.600 -0.153 0.000 1.049 410 K CA 1.819 57.956 56.287 -0.250 0.000 0.932 410 K CB -1.376 30.887 32.500 -0.396 0.000 0.717 410 K HN 0.456 nan 8.250 nan 0.000 0.441 411 C N 1.477 120.639 119.300 -0.231 0.000 2.375 411 C HA -0.185 4.274 4.460 -0.000 0.000 0.274 411 C C 2.662 177.508 174.990 -0.239 0.000 1.190 411 C CA 1.161 60.067 59.018 -0.187 0.000 1.775 411 C CB -0.730 26.927 27.740 -0.137 0.000 2.067 411 C HN 0.394 nan 8.230 nan 0.000 0.463 412 M N 0.444 119.785 119.600 -0.432 0.000 2.229 412 M HA -0.028 4.452 4.480 -0.000 0.000 0.264 412 M C 2.087 178.245 176.300 -0.236 0.000 1.063 412 M CA 1.345 56.395 55.300 -0.417 0.000 1.114 412 M CB -1.534 30.791 32.600 -0.459 0.000 1.387 412 M HN 0.361 nan 8.290 nan 0.000 0.420 413 V N -1.133 118.752 119.914 -0.049 0.000 2.379 413 V HA -0.239 3.881 4.120 -0.000 0.000 0.245 413 V C 2.194 178.278 176.094 -0.017 0.000 1.044 413 V CA 1.424 63.736 62.300 0.019 0.000 1.036 413 V CB -0.982 30.876 31.823 0.058 0.000 0.664 413 V HN 0.213 nan 8.190 nan 0.000 0.453 414 Y N 0.048 120.272 120.300 -0.126 0.000 2.163 414 Y HA -0.060 4.490 4.550 0.000 0.000 0.288 414 Y C 1.645 177.486 175.900 -0.100 0.000 1.136 414 Y CA 1.003 59.048 58.100 -0.092 0.000 1.147 414 Y CB -0.629 37.791 38.460 -0.067 0.000 0.987 414 Y HN 0.383 nan 8.280 nan 0.000 0.509 415 N N 0.532 119.258 118.700 0.042 0.000 2.727 415 N HA -0.169 4.571 4.740 -0.000 0.000 0.251 415 N C -1.302 174.221 175.510 0.022 0.000 1.040 415 N CA -0.398 52.633 53.050 -0.033 0.000 0.712 415 N CB -0.752 37.667 38.487 -0.113 0.000 0.912 415 N HN -0.016 nan 8.380 nan 0.000 0.545 416 I N 1.047 121.657 120.570 0.067 0.000 2.533 416 I HA 0.159 4.329 4.170 -0.000 0.000 0.284 416 I C -1.752 174.397 176.117 0.053 0.000 1.109 416 I CA -1.857 59.484 61.300 0.068 0.000 1.412 416 I CB -0.208 37.842 38.000 0.083 0.000 1.396 416 I HN 0.101 nan 8.210 nan 0.000 0.543 417 P HA -0.005 nan 4.420 nan 0.000 0.261 417 P C 0.219 177.542 177.300 0.038 0.000 1.183 417 P CA 0.348 63.469 63.100 0.035 0.000 0.761 417 P CB 0.277 31.989 31.700 0.021 0.000 0.785 418 K N 1.508 121.932 120.400 0.041 0.000 3.379 418 K HA -0.182 4.138 4.320 -0.000 0.000 0.300 418 K C -0.418 176.212 176.600 0.051 0.000 1.302 418 K CA 0.981 57.285 56.287 0.029 0.000 0.877 418 K CB -1.297 31.212 32.500 0.016 0.000 1.343 418 K HN 0.490 nan 8.250 nan 0.000 0.488 419 K N -0.277 120.175 120.400 0.086 0.000 3.506 419 K HA 0.183 4.502 4.320 -0.000 0.000 0.166 419 K C -0.168 176.529 176.600 0.161 0.000 1.003 419 K CA -0.339 56.020 56.287 0.121 0.000 0.832 419 K CB 0.583 33.139 32.500 0.094 0.000 0.733 419 K HN 0.073 nan 8.250 nan 0.000 0.471 420 R N -0.094 120.531 120.500 0.209 0.000 2.508 420 R HA 0.217 4.556 4.340 -0.000 0.000 0.300 420 R C -0.529 175.904 176.300 0.221 0.000 0.970 420 R CA -0.100 56.108 56.100 0.179 0.000 1.102 420 R CB 0.531 30.927 30.300 0.160 0.000 1.246 420 R HN 0.032 nan 8.270 nan 0.000 0.539 421 Y N -0.746 119.700 120.300 0.244 0.000 2.477 421 Y HA 0.335 4.885 4.550 -0.000 0.000 0.347 421 Y C -0.726 175.603 175.900 0.715 0.000 0.981 421 Y CA -1.309 57.026 58.100 0.392 0.000 1.033 421 Y CB 1.347 39.935 38.460 0.213 0.000 1.245 421 Y HN -0.098 nan 8.280 nan 0.000 0.455 422 W N 4.194 125.811 121.300 0.528 0.000 2.570 422 W HA 0.600 5.260 4.660 0.000 0.000 0.337 422 W C -1.173 175.648 176.519 0.504 0.000 1.067 422 W CA -1.157 56.500 57.345 0.520 0.000 1.229 422 W CB 1.522 31.314 29.460 0.553 0.000 1.355 422 W HN 0.222 nan 8.180 nan 0.000 0.555 423 L N 4.978 126.518 121.223 0.528 0.000 2.324 423 L HA 0.515 4.855 4.340 -0.000 0.000 0.274 423 L C -1.420 175.709 176.870 0.431 0.000 1.012 423 L CA -0.850 54.096 54.840 0.177 0.000 0.859 423 L CB -0.347 41.441 42.059 -0.451 0.000 1.224 423 L HN 0.058 nan 8.230 nan 0.000 0.429 424 F N 4.150 124.216 119.950 0.193 0.000 2.445 424 F HA 0.468 4.995 4.527 -0.000 0.000 0.359 424 F C 0.546 176.433 175.800 0.144 0.000 1.101 424 F CA -0.503 57.664 58.000 0.278 0.000 1.177 424 F CB 0.619 39.721 39.000 0.171 0.000 1.110 424 F HN 0.436 nan 8.300 nan 0.000 0.522 425 K N 1.914 122.526 120.400 0.353 0.000 2.507 425 K HA 0.739 5.059 4.320 -0.000 0.000 0.251 425 K C -0.544 176.169 176.600 0.189 0.000 0.943 425 K CA -0.532 55.868 56.287 0.188 0.000 0.794 425 K CB 2.057 34.614 32.500 0.095 0.000 1.188 425 K HN 0.851 nan 8.250 nan 0.000 0.428 426 G N 3.126 111.993 108.800 0.112 0.000 2.356 426 G HA2 0.314 4.274 3.960 -0.000 0.000 0.294 426 G HA3 0.314 4.274 3.960 -0.000 0.000 0.294 426 G C -3.306 171.611 174.900 0.029 0.000 1.423 426 G CA -0.890 44.263 45.100 0.087 0.000 0.806 426 G HN 0.334 nan 8.290 nan 0.000 0.527 427 P HA 0.336 nan 4.420 nan 0.000 0.275 427 P C 0.462 177.754 177.300 -0.013 0.000 1.266 427 P CA -0.650 62.441 63.100 -0.014 0.000 0.793 427 P CB 0.536 32.225 31.700 -0.019 0.000 1.074 428 I N 0.968 121.526 120.570 -0.019 0.000 2.932 428 I HA -0.130 4.040 4.170 -0.000 0.000 0.295 428 I C 0.945 177.050 176.117 -0.020 0.000 1.227 428 I CA 0.985 62.276 61.300 -0.016 0.000 1.429 428 I CB -1.024 36.967 38.000 -0.015 0.000 1.339 428 I HN 0.619 nan 8.210 nan 0.000 0.589 429 D N 3.767 124.154 120.400 -0.022 0.000 2.904 429 D HA -0.157 4.483 4.640 -0.000 0.000 0.231 429 D C 0.706 176.997 176.300 -0.017 0.000 1.185 429 D CA 1.061 55.047 54.000 -0.024 0.000 0.783 429 D CB -0.083 40.700 40.800 -0.028 0.000 0.961 429 D HN 0.780 nan 8.370 nan 0.000 0.409 430 S N -0.942 114.747 115.700 -0.019 0.000 2.733 430 S HA 0.450 4.920 4.470 -0.000 0.000 0.247 430 S C 1.483 176.101 174.600 0.030 0.000 1.043 430 S CA 0.685 58.893 58.200 0.013 0.000 1.066 430 S CB 1.555 64.776 63.200 0.036 0.000 1.045 430 S HN 0.801 nan 8.310 nan 0.000 0.586 431 G N 2.467 111.255 108.800 -0.019 0.000 2.213 431 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.236 431 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.236 431 G C 0.893 175.601 174.900 -0.320 0.000 0.991 431 G CA 0.354 45.456 45.100 0.003 0.000 0.629 431 G HN 0.517 nan 8.290 nan 0.000 0.517 432 K N 0.103 120.087 120.400 -0.694 0.000 1.988 432 K HA -0.130 4.190 4.320 -0.000 0.000 0.221 432 K C 2.452 178.938 176.600 -0.191 0.000 1.053 432 K CA 2.133 57.920 56.287 -0.833 0.000 0.959 432 K CB -0.959 31.249 32.500 -0.487 0.000 0.728 432 K HN 0.322 nan 8.250 nan 0.000 0.447 433 T N 1.434 115.927 114.554 -0.102 0.000 2.653 433 T HA -0.208 4.142 4.350 -0.000 0.000 0.268 433 T C 2.037 176.740 174.700 0.006 0.000 1.035 433 T CA 2.222 64.308 62.100 -0.024 0.000 1.154 433 T CB -0.792 68.062 68.868 -0.024 0.000 0.862 433 T HN 0.394 nan 8.240 nan 0.000 0.441 434 T N 2.640 117.198 114.554 0.006 0.000 2.555 434 T HA -0.134 4.216 4.350 -0.000 0.000 0.264 434 T C 1.900 176.660 174.700 0.100 0.000 1.083 434 T CA 1.439 63.570 62.100 0.051 0.000 1.179 434 T CB -0.817 68.108 68.868 0.096 0.000 0.863 434 T HN 0.180 nan 8.240 nan 0.000 0.412 435 L N 1.584 122.896 121.223 0.148 0.000 2.013 435 L HA -0.060 4.280 4.340 -0.000 0.000 0.212 435 L C 2.683 179.674 176.870 0.201 0.000 1.073 435 L CA 2.115 57.078 54.840 0.204 0.000 0.753 435 L CB -1.205 41.016 42.059 0.270 0.000 0.890 435 L HN 0.302 nan 8.230 nan 0.000 0.432 436 A N -0.340 122.616 122.820 0.227 0.000 1.869 436 A HA -0.260 4.060 4.320 -0.000 0.000 0.218 436 A C 2.471 180.055 177.584 -0.001 0.000 1.203 436 A CA 2.673 54.729 52.037 0.031 0.000 0.638 436 A CB -1.468 17.506 19.000 -0.043 0.000 0.831 436 A HN 0.637 nan 8.150 nan 0.000 0.450 437 A N -0.560 122.275 122.820 0.025 0.000 1.902 437 A HA 0.182 4.502 4.320 -0.000 0.000 0.217 437 A C 2.525 180.137 177.584 0.047 0.000 1.181 437 A CA 2.169 54.221 52.037 0.025 0.000 0.623 437 A CB -1.075 17.939 19.000 0.023 0.000 0.818 437 A HN 1.206 nan 8.150 nan 0.000 0.443 438 A N -0.272 122.590 122.820 0.069 0.000 1.908 438 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 438 A C 2.180 179.819 177.584 0.090 0.000 1.181 438 A CA 1.630 53.722 52.037 0.093 0.000 0.627 438 A CB -0.592 18.481 19.000 0.121 0.000 0.818 438 A HN 0.481 nan 8.150 nan 0.000 0.445 439 L N -1.088 120.173 121.223 0.063 0.000 2.056 439 L HA -0.109 4.231 4.340 -0.000 0.000 0.207 439 L C 2.592 179.528 176.870 0.111 0.000 1.078 439 L CA 1.129 56.005 54.840 0.059 0.000 0.749 439 L CB -0.377 41.593 42.059 -0.149 0.000 0.901 439 L HN 0.511 nan 8.230 nan 0.000 0.433 440 L N 0.027 121.291 121.223 0.068 0.000 2.017 440 L HA -0.266 4.074 4.340 -0.000 0.000 0.208 440 L C 2.544 179.461 176.870 0.079 0.000 1.073 440 L CA 1.694 56.581 54.840 0.078 0.000 0.745 440 L CB -0.164 41.916 42.059 0.035 0.000 0.894 440 L HN 0.302 nan 8.230 nan 0.000 0.432 441 E N -0.507 119.734 120.200 0.069 0.000 2.267 441 E HA -0.278 4.072 4.350 -0.000 0.000 0.197 441 E C 2.030 178.679 176.600 0.082 0.000 0.998 441 E CA 1.132 57.572 56.400 0.066 0.000 0.830 441 E CB -0.034 29.707 29.700 0.069 0.000 0.751 441 E HN 0.453 nan 8.360 nan 0.000 0.491 442 L N -0.037 121.254 121.223 0.114 0.000 2.023 442 L HA -0.093 4.247 4.340 -0.000 0.000 0.205 442 L C 2.107 179.092 176.870 0.191 0.000 1.073 442 L CA 1.674 56.614 54.840 0.166 0.000 0.745 442 L CB -0.682 41.497 42.059 0.200 0.000 0.900 442 L HN 0.297 nan 8.230 nan 0.000 0.435 443 C N 0.426 119.795 119.300 0.114 0.000 2.475 443 C HA 0.482 4.942 4.460 -0.000 0.000 0.279 443 C C 1.354 176.258 174.990 -0.144 0.000 1.322 443 C CA 0.202 59.160 59.018 -0.100 0.000 1.734 443 C CB -1.620 26.134 27.740 0.023 0.000 2.005 443 C HN 0.841 nan 8.230 nan 0.000 0.495 444 G N -0.052 108.752 108.800 0.006 0.000 2.894 444 G HA2 0.344 4.304 3.960 -0.000 0.000 0.263 444 G HA3 0.344 4.304 3.960 -0.000 0.000 0.263 444 G C 0.027 174.959 174.900 0.053 0.000 1.013 444 G CA 0.036 45.142 45.100 0.009 0.000 1.226 444 G HN 0.794 nan 8.290 nan 0.000 0.563 445 G N 0.483 109.315 108.800 0.054 0.000 3.359 445 G HA2 0.817 4.777 3.960 -0.000 0.000 0.187 445 G HA3 0.817 4.777 3.960 -0.000 0.000 0.187 445 G C -0.462 174.432 174.900 -0.009 0.000 1.294 445 G CA -0.018 45.104 45.100 0.036 0.000 0.769 445 G HN 0.594 nan 8.290 nan 0.000 0.733 446 K N -0.738 119.640 120.400 -0.037 0.000 2.587 446 K HA 0.630 4.950 4.320 -0.000 0.000 0.276 446 K C -1.480 175.074 176.600 -0.077 0.000 0.956 446 K CA -0.505 55.751 56.287 -0.052 0.000 0.857 446 K CB 2.187 34.648 32.500 -0.065 0.000 1.431 446 K HN 0.700 nan 8.250 nan 0.000 0.420 447 A N 3.082 125.863 122.820 -0.064 0.000 2.288 447 A HA 0.757 5.077 4.320 -0.000 0.000 0.320 447 A C -0.643 176.886 177.584 -0.091 0.000 1.217 447 A CA -0.649 51.343 52.037 -0.074 0.000 0.840 447 A CB 0.321 19.302 19.000 -0.031 0.000 1.179 447 A HN 0.503 nan 8.150 nan 0.000 0.504 448 L N 2.266 123.389 121.223 -0.166 0.000 2.342 448 L HA 0.507 4.847 4.340 -0.000 0.000 0.271 448 L C -0.065 176.798 176.870 -0.010 0.000 1.008 448 L CA -0.963 53.797 54.840 -0.133 0.000 0.818 448 L CB 1.805 43.695 42.059 -0.282 0.000 1.296 448 L HN 0.717 nan 8.230 nan 0.000 0.427 449 N N 1.872 120.601 118.700 0.048 0.000 2.476 449 N HA 0.242 4.982 4.740 -0.000 0.000 0.257 449 N C -0.291 175.289 175.510 0.115 0.000 0.970 449 N CA -0.326 52.777 53.050 0.087 0.000 0.938 449 N CB 2.016 40.535 38.487 0.054 0.000 1.144 449 N HN 0.482 nan 8.380 nan 0.000 0.500 450 V N 1.243 121.258 119.914 0.168 0.000 3.110 450 V HA 0.387 4.507 4.120 -0.000 0.000 0.368 450 V C 0.644 176.765 176.094 0.045 0.000 1.332 450 V CA -0.470 61.904 62.300 0.123 0.000 1.287 450 V CB -0.354 31.566 31.823 0.162 0.000 1.277 450 V HN 0.422 nan 8.190 nan 0.000 0.502 451 N N 0.803 119.523 118.700 0.034 0.000 2.388 451 N HA 0.286 5.026 4.740 -0.000 0.000 0.176 451 N C 0.735 176.243 175.510 -0.002 0.000 1.062 451 N CA 0.245 53.295 53.050 -0.001 0.000 0.895 451 N CB 0.351 38.835 38.487 -0.004 0.000 1.018 451 N HN 0.492 nan 8.380 nan 0.000 0.456 452 L N 1.707 122.937 121.223 0.012 0.000 2.476 452 L HA 0.177 4.517 4.340 -0.000 0.000 0.264 452 L C -1.845 175.025 176.870 0.000 0.000 1.224 452 L CA -1.391 53.454 54.840 0.008 0.000 0.821 452 L CB -0.490 41.580 42.059 0.018 0.000 1.101 452 L HN -0.156 nan 8.230 nan 0.000 0.488 453 P HA 0.022 nan 4.420 nan 0.000 0.269 453 P C 0.253 177.549 177.300 -0.007 0.000 1.209 453 P CA -0.256 62.839 63.100 -0.009 0.000 0.776 453 P CB 0.441 32.134 31.700 -0.011 0.000 0.876 454 L N 0.952 122.167 121.223 -0.013 0.000 2.549 454 L HA -0.147 4.193 4.340 -0.000 0.000 0.230 454 L C 1.508 178.377 176.870 -0.001 0.000 1.162 454 L CA 1.438 56.271 54.840 -0.012 0.000 0.834 454 L CB -1.166 40.878 42.059 -0.024 0.000 0.947 454 L HN 0.300 nan 8.230 nan 0.000 0.452 455 D N 0.473 120.869 120.400 -0.007 0.000 2.087 455 D HA -0.145 4.495 4.640 -0.000 0.000 0.192 455 D C 1.959 178.251 176.300 -0.013 0.000 0.993 455 D CA 1.263 55.255 54.000 -0.013 0.000 0.828 455 D CB -0.122 40.663 40.800 -0.024 0.000 0.968 455 D HN 0.197 nan 8.370 nan 0.000 0.448 456 R N 0.238 120.732 120.500 -0.010 0.000 2.359 456 R HA 0.144 4.484 4.340 -0.000 0.000 0.231 456 R C 1.792 178.146 176.300 0.090 0.000 0.913 456 R CA -0.209 55.892 56.100 0.003 0.000 1.075 456 R CB -0.378 29.911 30.300 -0.018 0.000 1.087 456 R HN 0.185 nan 8.270 nan 0.000 0.515 457 L N 1.592 122.854 121.223 0.065 0.000 2.042 457 L HA -0.115 4.225 4.340 -0.000 0.000 0.210 457 L C 1.643 178.577 176.870 0.106 0.000 1.076 457 L CA 1.783 56.663 54.840 0.066 0.000 0.749 457 L CB -0.567 41.502 42.059 0.016 0.000 0.893 457 L HN 0.114 nan 8.230 nan 0.000 0.432 458 N N -1.336 117.449 118.700 0.142 0.000 2.512 458 N HA -0.153 4.587 4.740 -0.000 0.000 0.183 458 N C 1.605 177.278 175.510 0.271 0.000 1.073 458 N CA 0.653 53.815 53.050 0.187 0.000 0.911 458 N CB -0.005 38.596 38.487 0.190 0.000 0.964 458 N HN 0.359 nan 8.380 nan 0.000 0.447 459 F N 1.121 121.107 119.950 0.059 0.000 2.387 459 F HA 0.069 4.596 4.527 -0.000 0.000 0.294 459 F C 2.371 178.204 175.800 0.055 0.000 1.093 459 F CA 0.464 58.497 58.000 0.055 0.000 1.420 459 F CB -0.015 39.006 39.000 0.035 0.000 1.086 459 F HN -0.003 nan 8.300 nan 0.000 0.531 460 E N 0.557 120.882 120.200 0.210 0.000 2.072 460 E HA -0.119 4.231 4.350 -0.000 0.000 0.190 460 E C 2.114 178.782 176.600 0.114 0.000 0.982 460 E CA 1.339 57.817 56.400 0.129 0.000 0.803 460 E CB -0.449 29.318 29.700 0.112 0.000 0.755 460 E HN 0.380 nan 8.360 nan 0.000 0.453 461 L N -0.375 120.938 121.223 0.150 0.000 2.191 461 L HA -0.018 4.322 4.340 -0.000 0.000 0.212 461 L C 2.294 179.299 176.870 0.225 0.000 1.103 461 L CA 0.967 55.947 54.840 0.233 0.000 0.769 461 L CB -0.583 41.615 42.059 0.233 0.000 0.908 461 L HN 0.268 nan 8.230 nan 0.000 0.438 462 G N -0.581 108.285 108.800 0.110 0.000 2.586 462 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.215 462 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.215 462 G C 1.461 176.363 174.900 0.003 0.000 1.128 462 G CA 0.373 45.489 45.100 0.027 0.000 0.774 462 G HN 0.233 nan 8.290 nan 0.000 0.543 463 V N 0.796 120.726 119.914 0.026 0.000 2.719 463 V HA -0.011 4.109 4.120 -0.000 0.000 0.252 463 V C 3.077 179.160 176.094 -0.020 0.000 1.065 463 V CA 1.434 63.730 62.300 -0.007 0.000 1.086 463 V CB -0.224 31.596 31.823 -0.005 0.000 0.700 463 V HN 0.429 nan 8.190 nan 0.000 0.467 464 A N -0.128 122.699 122.820 0.010 0.000 2.121 464 A HA 0.001 4.321 4.320 -0.000 0.000 0.218 464 A C 1.182 178.701 177.584 -0.108 0.000 1.154 464 A CA 0.403 52.380 52.037 -0.101 0.000 0.679 464 A CB -0.603 18.290 19.000 -0.179 0.000 0.795 464 A HN 0.507 nan 8.150 nan 0.000 0.458 465 I N 1.262 121.808 120.570 -0.040 0.000 2.919 465 I HA -0.161 4.009 4.170 -0.000 0.000 0.299 465 I C 0.231 176.312 176.117 -0.060 0.000 1.221 465 I CA 0.690 61.963 61.300 -0.046 0.000 1.424 465 I CB -0.065 37.915 38.000 -0.032 0.000 1.358 465 I HN 0.409 nan 8.210 nan 0.000 0.551 466 D N 2.727 123.087 120.400 -0.067 0.000 2.978 466 D HA -0.164 4.476 4.640 -0.000 0.000 0.205 466 D C 0.222 176.492 176.300 -0.051 0.000 1.093 466 D CA 0.963 54.930 54.000 -0.055 0.000 1.006 466 D CB -0.321 40.456 40.800 -0.037 0.000 1.116 466 D HN 0.547 nan 8.370 nan 0.000 0.419 467 Q N -0.512 119.239 119.800 -0.082 0.000 2.327 467 Q HA 0.209 4.548 4.340 -0.000 0.000 0.254 467 Q C 0.978 176.945 176.000 -0.056 0.000 0.952 467 Q CA -0.184 55.583 55.803 -0.060 0.000 0.884 467 Q CB 0.516 29.193 28.738 -0.101 0.000 1.224 467 Q HN 0.191 nan 8.270 nan 0.000 0.422 468 F N 2.786 122.662 119.950 -0.125 0.000 2.051 468 F HA -0.162 4.365 4.527 -0.000 0.000 0.296 468 F C 0.510 176.214 175.800 -0.161 0.000 1.122 468 F CA 1.082 59.003 58.000 -0.132 0.000 1.201 468 F CB 0.290 39.222 39.000 -0.112 0.000 0.978 468 F HN 0.521 nan 8.300 nan 0.000 0.472 469 L N -2.055 119.172 121.223 0.006 0.000 2.341 469 L HA 0.778 5.118 4.340 -0.000 0.000 0.254 469 L C -1.223 175.582 176.870 -0.109 0.000 1.040 469 L CA -1.588 53.172 54.840 -0.132 0.000 0.837 469 L CB 1.422 43.466 42.059 -0.024 0.000 1.425 469 L HN -0.306 nan 8.230 nan 0.000 0.414 470 V N 0.360 120.194 119.914 -0.133 0.000 2.876 470 V HA 0.786 4.906 4.120 -0.000 0.000 0.312 470 V C -0.947 175.122 176.094 -0.042 0.000 1.085 470 V CA -0.606 61.619 62.300 -0.124 0.000 0.945 470 V CB 2.438 34.152 31.823 -0.181 0.000 1.017 470 V HN 0.655 nan 8.190 nan 0.000 0.428 471 V N 3.855 123.714 119.914 -0.092 0.000 2.483 471 V HA 0.464 4.584 4.120 -0.000 0.000 0.297 471 V C -0.980 175.095 176.094 -0.032 0.000 1.027 471 V CA -0.426 61.878 62.300 0.007 0.000 0.855 471 V CB 1.599 33.412 31.823 -0.016 0.000 0.995 471 V HN 0.705 nan 8.190 nan 0.000 0.424 472 F N 3.087 123.140 119.950 0.172 0.000 2.406 472 F HA 0.364 4.891 4.527 -0.000 0.000 0.358 472 F C 0.963 176.814 175.800 0.085 0.000 1.161 472 F CA -0.215 57.870 58.000 0.140 0.000 1.185 472 F CB 0.559 39.662 39.000 0.173 0.000 1.421 472 F HN 0.399 nan 8.300 nan 0.000 0.576 473 E N 3.206 123.508 120.200 0.170 0.000 2.324 473 E HA -0.047 4.303 4.350 -0.000 0.000 0.271 473 E C 0.274 176.935 176.600 0.101 0.000 1.028 473 E CA 0.218 56.680 56.400 0.103 0.000 0.890 473 E CB 0.433 30.164 29.700 0.051 0.000 1.004 473 E HN 0.511 nan 8.360 nan 0.000 0.431 474 D N 2.549 123.002 120.400 0.088 0.000 2.704 474 D HA -0.182 4.458 4.640 -0.000 0.000 0.232 474 D C -0.681 175.659 176.300 0.067 0.000 1.183 474 D CA 0.328 54.377 54.000 0.081 0.000 0.647 474 D CB -0.798 40.041 40.800 0.065 0.000 1.013 474 D HN 0.095 nan 8.370 nan 0.000 0.415 475 V N 0.931 120.886 119.914 0.069 0.000 2.872 475 V HA -0.015 4.105 4.120 -0.000 0.000 0.307 475 V C 1.218 177.230 176.094 -0.136 0.000 1.072 475 V CA 0.542 62.844 62.300 0.003 0.000 1.148 475 V CB 0.961 32.794 31.823 0.017 0.000 0.954 475 V HN 0.147 nan 8.190 nan 0.000 0.490 476 K N 2.101 122.347 120.400 -0.256 0.000 2.206 476 K HA 0.624 4.944 4.320 -0.000 0.000 0.264 476 K C 0.396 176.582 176.600 -0.690 0.000 0.967 476 K CA 0.074 55.996 56.287 -0.609 0.000 0.844 476 K CB 1.700 33.988 32.500 -0.353 0.000 1.099 476 K HN 0.874 nan 8.250 nan 0.000 0.441 477 G N -0.326 107.711 108.800 -1.271 0.000 3.039 477 G HA2 0.252 4.212 3.960 -0.000 0.000 0.159 477 G HA3 0.252 4.212 3.960 -0.000 0.000 0.159 477 G C 0.379 175.159 174.900 -0.200 0.000 1.284 477 G CA 0.087 44.892 45.100 -0.492 0.000 0.996 477 G HN 0.606 nan 8.290 nan 0.000 0.592 478 T N -4.078 110.516 114.554 0.067 0.000 3.168 478 T HA 0.209 4.559 4.350 -0.000 0.000 0.261 478 T C 1.612 176.412 174.700 0.167 0.000 0.931 478 T CA 0.933 63.099 62.100 0.111 0.000 0.949 478 T CB 0.020 68.911 68.868 0.038 0.000 1.229 478 T HN 0.891 nan 8.240 nan 0.000 0.504 479 G N 0.934 109.831 108.800 0.161 0.000 3.003 479 G HA2 0.460 4.420 3.960 -0.000 0.000 0.266 479 G HA3 0.460 4.420 3.960 -0.000 0.000 0.266 479 G C 0.627 175.577 174.900 0.084 0.000 0.755 479 G CA -0.038 45.125 45.100 0.105 0.000 2.061 479 G HN 0.958 nan 8.290 nan 0.000 0.599 480 G N 1.516 110.356 108.800 0.068 0.000 5.473 480 G HA2 0.146 4.106 3.960 -0.000 0.000 0.206 480 G HA3 0.146 4.106 3.960 -0.000 0.000 0.206 480 G C 0.627 175.513 174.900 -0.022 0.000 0.904 480 G CA 0.046 45.123 45.100 -0.037 0.000 0.697 480 G HN 0.369 nan 8.290 nan 0.000 0.279 481 E N 0.433 120.642 120.200 0.015 0.000 2.427 481 E HA -0.058 4.292 4.350 -0.000 0.000 0.196 481 E C 1.806 178.404 176.600 -0.004 0.000 1.028 481 E CA 1.160 57.569 56.400 0.016 0.000 0.864 481 E CB -0.209 29.507 29.700 0.026 0.000 0.813 481 E HN 0.474 nan 8.360 nan 0.000 0.514 482 S N 0.648 116.339 115.700 -0.015 0.000 2.439 482 S HA 0.094 4.564 4.470 -0.000 0.000 0.224 482 S C 1.808 176.389 174.600 -0.032 0.000 1.029 482 S CA -0.074 58.114 58.200 -0.019 0.000 0.946 482 S CB -0.105 63.084 63.200 -0.018 0.000 0.797 482 S HN 0.049 nan 8.310 nan 0.000 0.504 483 R N 1.839 122.307 120.500 -0.053 0.000 2.423 483 R HA 0.245 4.585 4.340 -0.000 0.000 0.248 483 R C -0.442 175.816 176.300 -0.069 0.000 1.019 483 R CA 0.287 56.344 56.100 -0.071 0.000 1.119 483 R CB -0.632 29.603 30.300 -0.109 0.000 1.176 483 R HN 0.326 nan 8.270 nan 0.000 0.526 484 D N 0.283 120.657 120.400 -0.043 0.000 2.772 484 D HA -0.223 4.416 4.640 -0.000 0.000 0.233 484 D C -0.829 175.454 176.300 -0.029 0.000 1.143 484 D CA 0.933 54.917 54.000 -0.027 0.000 0.700 484 D CB -0.872 39.915 40.800 -0.023 0.000 1.076 484 D HN 0.308 nan 8.370 nan 0.000 0.430 485 L N 0.532 121.726 121.223 -0.047 0.000 2.280 485 L HA 0.361 4.701 4.340 -0.000 0.000 0.287 485 L C -1.966 174.974 176.870 0.116 0.000 1.023 485 L CA -1.667 53.153 54.840 -0.034 0.000 0.819 485 L CB 1.267 43.132 42.059 -0.324 0.000 1.212 485 L HN -0.338 nan 8.230 nan 0.000 0.420 486 P HA 0.053 nan 4.420 nan 0.000 0.267 486 P C -0.519 176.901 177.300 0.200 0.000 1.200 486 P CA 0.072 63.256 63.100 0.139 0.000 0.772 486 P CB 0.687 32.446 31.700 0.098 0.000 0.855 487 S N 0.717 116.487 115.700 0.116 0.000 2.580 487 S HA 0.632 5.102 4.470 -0.000 0.000 0.274 487 S C 0.521 175.112 174.600 -0.016 0.000 1.329 487 S CA 0.128 58.367 58.200 0.066 0.000 1.036 487 S CB 0.772 64.000 63.200 0.047 0.000 0.919 487 S HN 0.669 nan 8.310 nan 0.000 0.515 488 G N 0.400 109.143 108.800 -0.094 0.000 2.727 488 G HA2 0.472 4.431 3.960 -0.000 0.000 0.289 488 G HA3 0.472 4.431 3.960 -0.000 0.000 0.289 488 G C -0.992 173.843 174.900 -0.108 0.000 1.418 488 G CA -0.481 44.556 45.100 -0.105 0.000 0.818 488 G HN 0.457 nan 8.290 nan 0.000 0.486 489 Q N -0.068 119.679 119.800 -0.088 0.000 2.172 489 Q HA 0.202 4.542 4.340 -0.000 0.000 0.217 489 Q C 1.838 177.784 176.000 -0.090 0.000 0.832 489 Q CA 0.350 56.106 55.803 -0.079 0.000 1.010 489 Q CB 1.008 29.713 28.738 -0.054 0.000 1.133 489 Q HN 0.677 nan 8.270 nan 0.000 0.489 490 G N 1.061 109.793 108.800 -0.113 0.000 2.404 490 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.215 490 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.215 490 G C 1.328 176.157 174.900 -0.119 0.000 1.174 490 G CA 0.341 45.380 45.100 -0.102 0.000 0.780 490 G HN 0.276 nan 8.290 nan 0.000 0.537 491 I N 1.626 122.116 120.570 -0.134 0.000 2.315 491 I HA -0.089 4.081 4.170 -0.000 0.000 0.248 491 I C 2.204 178.266 176.117 -0.092 0.000 1.117 491 I CA 0.717 61.957 61.300 -0.101 0.000 1.404 491 I CB -0.256 37.695 38.000 -0.082 0.000 1.071 491 I HN 0.061 nan 8.210 nan 0.000 0.419 492 N N 0.467 119.113 118.700 -0.089 0.000 2.270 492 N HA -0.107 4.633 4.740 -0.000 0.000 0.181 492 N C 1.522 176.972 175.510 -0.100 0.000 1.016 492 N CA 0.804 53.806 53.050 -0.079 0.000 0.870 492 N CB -0.426 38.023 38.487 -0.063 0.000 0.979 492 N HN 0.353 nan 8.380 nan 0.000 0.431 493 N N 0.993 119.625 118.700 -0.113 0.000 2.216 493 N HA 0.028 4.768 4.740 -0.000 0.000 0.183 493 N C 1.854 177.242 175.510 -0.204 0.000 1.017 493 N CA 0.345 53.313 53.050 -0.137 0.000 0.861 493 N CB -0.310 38.109 38.487 -0.112 0.000 0.986 493 N HN 0.239 nan 8.380 nan 0.000 0.428 494 L N 0.363 121.449 121.223 -0.228 0.000 2.093 494 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 494 L C 1.675 178.391 176.870 -0.256 0.000 1.085 494 L CA 1.141 55.786 54.840 -0.324 0.000 0.755 494 L CB -0.325 41.544 42.059 -0.318 0.000 0.904 494 L HN 0.077 nan 8.230 nan 0.000 0.435 495 D N -0.288 120.011 120.400 -0.168 0.000 2.348 495 D HA -0.140 4.500 4.640 -0.000 0.000 0.216 495 D C 1.718 177.940 176.300 -0.129 0.000 0.970 495 D CA 0.654 54.577 54.000 -0.129 0.000 0.889 495 D CB 0.107 40.859 40.800 -0.080 0.000 0.912 495 D HN 0.126 nan 8.370 nan 0.000 0.524 496 N N -0.482 118.127 118.700 -0.151 0.000 2.373 496 N HA 0.079 4.819 4.740 -0.000 0.000 0.181 496 N C 0.565 175.970 175.510 -0.175 0.000 1.082 496 N CA 0.194 53.163 53.050 -0.135 0.000 0.885 496 N CB 0.439 38.851 38.487 -0.126 0.000 0.977 496 N HN 0.300 nan 8.380 nan 0.000 0.462 497 L N 0.626 121.695 121.223 -0.257 0.000 2.928 497 L HA 0.294 4.634 4.340 -0.000 0.000 0.246 497 L C 1.429 178.187 176.870 -0.186 0.000 1.239 497 L CA -0.107 54.528 54.840 -0.341 0.000 1.035 497 L CB 0.254 41.917 42.059 -0.659 0.000 1.360 497 L HN -0.097 nan 8.230 nan 0.000 0.529 498 R N 0.155 120.575 120.500 -0.133 0.000 2.119 498 R HA -0.235 4.105 4.340 -0.000 0.000 0.246 498 R C 1.703 177.978 176.300 -0.042 0.000 1.146 498 R CA 1.873 57.905 56.100 -0.113 0.000 0.962 498 R CB -0.301 29.948 30.300 -0.085 0.000 0.863 498 R HN 0.268 nan 8.270 nan 0.000 0.442 499 D N -0.120 120.299 120.400 0.031 0.000 2.149 499 D HA -0.204 4.436 4.640 -0.000 0.000 0.194 499 D C 1.634 177.986 176.300 0.087 0.000 1.001 499 D CA 1.511 55.553 54.000 0.071 0.000 0.849 499 D CB -0.069 40.809 40.800 0.130 0.000 0.939 499 D HN 0.231 nan 8.370 nan 0.000 0.449 500 Y N 0.117 120.314 120.300 -0.171 0.000 2.243 500 Y HA 0.082 4.632 4.550 0.000 0.000 0.293 500 Y C 2.466 178.332 175.900 -0.057 0.000 1.124 500 Y CA 0.316 58.300 58.100 -0.194 0.000 1.159 500 Y CB -0.774 37.275 38.460 -0.685 0.000 1.008 500 Y HN -0.010 nan 8.280 nan 0.000 0.527 501 L N -0.341 120.864 121.223 -0.029 0.000 2.131 501 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 501 L C 1.824 178.675 176.870 -0.032 0.000 1.092 501 L CA 1.218 55.955 54.840 -0.172 0.000 0.759 501 L CB -0.390 41.386 42.059 -0.472 0.000 0.903 501 L HN 0.171 nan 8.230 nan 0.000 0.435 502 D N -0.001 120.392 120.400 -0.012 0.000 2.091 502 D HA -0.067 4.573 4.640 -0.000 0.000 0.199 502 D C 1.774 178.110 176.300 0.059 0.000 0.980 502 D CA 1.634 55.642 54.000 0.013 0.000 0.831 502 D CB -0.144 40.651 40.800 -0.008 0.000 0.987 502 D HN 0.345 nan 8.370 nan 0.000 0.460 503 G N -0.300 108.538 108.800 0.062 0.000 2.157 503 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.239 503 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.239 503 G C 1.268 176.178 174.900 0.018 0.000 0.982 503 G CA 0.752 45.885 45.100 0.056 0.000 0.650 503 G HN 0.304 nan 8.290 nan 0.000 0.527 504 S N -1.164 114.541 115.700 0.009 0.000 2.348 504 S HA 0.268 4.738 4.470 -0.000 0.000 0.219 504 S C 1.266 175.859 174.600 -0.012 0.000 1.033 504 S CA 1.306 59.505 58.200 -0.002 0.000 0.974 504 S CB 0.192 63.391 63.200 -0.003 0.000 0.868 504 S HN 0.738 nan 8.310 nan 0.000 0.459 505 V N 1.665 121.567 119.914 -0.020 0.000 2.850 505 V HA 0.379 4.499 4.120 -0.000 0.000 0.315 505 V C -0.288 175.776 176.094 -0.051 0.000 1.064 505 V CA -1.135 61.146 62.300 -0.032 0.000 0.979 505 V CB 1.578 33.381 31.823 -0.033 0.000 1.039 505 V HN 0.130 nan 8.190 nan 0.000 0.452 506 K N 1.459 121.825 120.400 -0.056 0.000 2.218 506 K HA 0.575 4.895 4.320 -0.000 0.000 0.276 506 K C -0.482 176.043 176.600 -0.124 0.000 1.022 506 K CA -0.398 55.844 56.287 -0.075 0.000 0.946 506 K CB 1.640 34.107 32.500 -0.056 0.000 1.000 506 K HN 0.655 nan 8.250 nan 0.000 0.468 507 V N -0.364 119.431 119.914 -0.198 0.000 2.732 507 V HA 0.394 4.514 4.120 -0.000 0.000 0.310 507 V C -0.687 175.297 176.094 -0.184 0.000 1.053 507 V CA -1.112 60.988 62.300 -0.333 0.000 0.957 507 V CB 1.552 32.821 31.823 -0.923 0.000 1.018 507 V HN 0.660 nan 8.190 nan 0.000 0.452 508 N N 3.896 122.525 118.700 -0.120 0.000 2.462 508 N HA 0.605 5.345 4.740 -0.000 0.000 0.242 508 N C -0.786 174.739 175.510 0.026 0.000 1.010 508 N CA -0.342 52.690 53.050 -0.030 0.000 0.939 508 N CB 1.048 39.533 38.487 -0.005 0.000 1.127 508 N HN 0.702 nan 8.380 nan 0.000 0.509 509 L N 1.652 122.897 121.223 0.037 0.000 2.325 509 L HA 0.455 4.795 4.340 -0.000 0.000 0.279 509 L C 0.698 177.589 176.870 0.034 0.000 1.054 509 L CA -0.789 54.100 54.840 0.083 0.000 0.804 509 L CB 1.041 43.163 42.059 0.104 0.000 1.200 509 L HN 0.612 nan 8.230 nan 0.000 0.436 510 E N 2.763 122.975 120.200 0.020 0.000 2.334 510 E HA 0.815 5.165 4.350 -0.000 0.000 0.256 510 E C -1.393 175.062 176.600 -0.243 0.000 0.958 510 E CA -1.144 55.226 56.400 -0.050 0.000 0.821 510 E CB 2.242 31.962 29.700 0.035 0.000 1.269 510 E HN 0.521 nan 8.360 nan 0.000 0.413 511 K N 0.546 120.715 120.400 -0.385 0.000 2.663 511 K HA 0.157 4.477 4.320 -0.000 0.000 0.267 511 K C -0.863 175.469 176.600 -0.447 0.000 1.004 511 K CA -0.964 54.887 56.287 -0.726 0.000 0.947 511 K CB 1.164 33.430 32.500 -0.390 0.000 1.372 511 K HN 0.567 nan 8.250 nan 0.000 0.411 512 K N 2.805 122.918 120.400 -0.478 0.000 3.167 512 K HA -0.198 4.122 4.320 -0.000 0.000 0.272 512 K C -0.923 175.858 176.600 0.301 0.000 1.137 512 K CA 1.523 57.866 56.287 0.093 0.000 0.800 512 K CB -1.999 30.512 32.500 0.017 0.000 1.253 512 K HN 1.083 nan 8.250 nan 0.000 0.497 513 H N -1.931 117.409 119.070 0.451 0.000 2.889 513 H HA -0.164 4.392 4.556 -0.000 0.000 0.324 513 H C -0.532 174.887 175.328 0.151 0.000 1.274 513 H CA 0.805 57.041 56.048 0.313 0.000 1.176 513 H CB -0.636 29.246 29.762 0.199 0.000 1.479 513 H HN 0.393 nan 8.280 nan 0.000 0.438 514 L N 1.087 122.433 121.223 0.206 0.000 3.077 514 L HA 0.102 4.442 4.340 -0.000 0.000 0.254 514 L C -0.901 175.998 176.870 0.048 0.000 0.959 514 L CA -0.663 54.236 54.840 0.098 0.000 1.030 514 L CB 1.117 43.219 42.059 0.073 0.000 1.679 514 L HN 0.149 nan 8.230 nan 0.000 0.468 515 N N 3.237 121.962 118.700 0.042 0.000 2.971 515 N HA 0.072 4.812 4.740 -0.000 0.000 0.294 515 N C 0.727 176.242 175.510 0.009 0.000 1.210 515 N CA -0.093 52.972 53.050 0.026 0.000 1.157 515 N CB 0.579 39.084 38.487 0.030 0.000 1.450 515 N HN 0.405 nan 8.380 nan 0.000 0.527 516 K N 0.871 121.267 120.400 -0.006 0.000 2.127 516 K HA -0.098 4.222 4.320 -0.000 0.000 0.208 516 K C 0.513 177.106 176.600 -0.011 0.000 1.047 516 K CA 1.290 57.569 56.287 -0.012 0.000 0.927 516 K CB 0.224 32.705 32.500 -0.030 0.000 0.716 516 K HN 0.357 nan 8.250 nan 0.000 0.450 517 R N -0.919 119.574 120.500 -0.011 0.000 2.643 517 R HA 0.187 4.527 4.340 -0.000 0.000 0.269 517 R C -1.673 174.620 176.300 -0.012 0.000 1.037 517 R CA -0.496 55.596 56.100 -0.013 0.000 0.894 517 R CB 2.149 32.438 30.300 -0.018 0.000 1.238 517 R HN -0.132 nan 8.270 nan 0.000 0.459 518 T N 3.637 118.180 114.554 -0.019 0.000 2.779 518 T HA 0.409 4.759 4.350 -0.000 0.000 0.280 518 T C -0.948 173.732 174.700 -0.034 0.000 0.987 518 T CA -0.568 61.515 62.100 -0.028 0.000 0.966 518 T CB 1.445 70.296 68.868 -0.027 0.000 0.933 518 T HN 0.603 nan 8.240 nan 0.000 0.442 519 Q N 1.575 121.349 119.800 -0.043 0.000 2.832 519 Q HA 0.624 4.964 4.340 -0.000 0.000 0.322 519 Q C -1.629 174.344 176.000 -0.045 0.000 0.842 519 Q CA -1.183 54.594 55.803 -0.043 0.000 0.780 519 Q CB 0.678 29.390 28.738 -0.043 0.000 1.411 519 Q HN 0.389 nan 8.270 nan 0.000 0.490 520 I N 1.547 122.093 120.570 -0.041 0.000 2.352 520 I HA 0.230 4.400 4.170 -0.000 0.000 0.290 520 I C -0.289 175.837 176.117 0.014 0.000 1.036 520 I CA -0.093 61.195 61.300 -0.020 0.000 1.336 520 I CB 0.055 38.036 38.000 -0.031 0.000 1.407 520 I HN 0.465 nan 8.210 nan 0.000 0.497 521 F N 8.870 128.773 119.950 -0.080 0.000 2.608 521 F HA 0.180 4.707 4.527 -0.000 0.000 0.380 521 F C -1.822 174.010 175.800 0.053 0.000 1.083 521 F CA -1.561 56.441 58.000 0.003 0.000 1.266 521 F CB 0.026 39.074 39.000 0.080 0.000 1.076 521 F HN 0.377 nan 8.300 nan 0.000 0.574 522 P HA 0.054 nan 4.420 nan 0.000 0.267 522 P C -2.480 174.716 177.300 -0.174 0.000 1.200 522 P CA -0.563 62.274 63.100 -0.439 0.000 0.772 522 P CB 0.135 31.503 31.700 -0.553 0.000 0.855 523 P HA 0.426 nan 4.420 nan 0.000 0.279 523 P C -0.156 176.770 177.300 -0.623 0.000 1.276 523 P CA 0.010 62.950 63.100 -0.266 0.000 0.801 523 P CB 1.171 32.687 31.700 -0.306 0.000 1.127 524 G N -0.958 107.044 108.800 -1.331 0.000 2.335 524 G HA2 0.438 4.398 3.960 -0.000 0.000 0.291 524 G HA3 0.438 4.398 3.960 -0.000 0.000 0.291 524 G C -1.797 172.821 174.900 -0.470 0.000 1.261 524 G CA -0.664 44.033 45.100 -0.673 0.000 0.871 524 G HN 0.378 nan 8.290 nan 0.000 0.491 525 I N -0.559 120.027 120.570 0.027 0.000 2.750 525 I HA 0.698 4.867 4.170 -0.000 0.000 0.308 525 I C -0.166 176.168 176.117 0.362 0.000 1.016 525 I CA -1.228 60.152 61.300 0.134 0.000 1.098 525 I CB 2.150 39.928 38.000 -0.371 0.000 1.279 525 I HN 0.253 nan 8.210 nan 0.000 0.454 526 V N 2.383 122.513 119.914 0.360 0.000 2.419 526 V HA 0.389 4.509 4.120 -0.000 0.000 0.287 526 V C -0.253 175.937 176.094 0.161 0.000 1.017 526 V CA -0.553 61.965 62.300 0.364 0.000 0.844 526 V CB 1.680 33.798 31.823 0.493 0.000 1.011 526 V HN 0.912 nan 8.190 nan 0.000 0.429 527 T N 4.083 118.711 114.554 0.123 0.000 2.837 527 T HA 0.883 5.233 4.350 -0.000 0.000 0.285 527 T C -0.462 174.304 174.700 0.111 0.000 0.984 527 T CA -0.555 61.612 62.100 0.112 0.000 1.049 527 T CB 1.524 70.434 68.868 0.071 0.000 0.947 527 T HN 0.767 nan 8.240 nan 0.000 0.472 528 M N 1.304 120.973 119.600 0.116 0.000 2.773 528 M HA 0.526 5.006 4.480 -0.000 0.000 0.270 528 M C -1.338 175.062 176.300 0.167 0.000 1.238 528 M CA -1.087 54.301 55.300 0.147 0.000 0.832 528 M CB 1.471 34.151 32.600 0.133 0.000 1.672 528 M HN 0.525 nan 8.290 nan 0.000 0.480 529 N N -0.229 118.632 118.700 0.269 0.000 2.495 529 N HA 0.233 4.973 4.740 -0.000 0.000 0.294 529 N C -0.890 174.633 175.510 0.021 0.000 1.276 529 N CA -0.816 52.289 53.050 0.091 0.000 0.973 529 N CB 0.619 39.088 38.487 -0.031 0.000 1.143 529 N HN 0.667 nan 8.380 nan 0.000 0.589 530 E N 0.444 120.551 120.200 -0.154 0.000 2.860 530 E HA 0.010 4.360 4.350 -0.000 0.000 0.318 530 E C -1.153 175.330 176.600 -0.196 0.000 1.481 530 E CA 0.244 56.565 56.400 -0.132 0.000 1.613 530 E CB -0.303 29.326 29.700 -0.119 0.000 1.279 530 E HN 0.300 nan 8.360 nan 0.000 0.489 531 Y N -0.450 119.848 120.300 -0.004 0.000 2.376 531 Y HA 0.208 4.758 4.550 0.000 0.000 0.325 531 Y C 1.054 176.949 175.900 -0.008 0.000 1.199 531 Y CA -0.842 57.255 58.100 -0.005 0.000 1.206 531 Y CB 1.280 39.738 38.460 -0.003 0.000 1.229 531 Y HN -0.039 nan 8.280 nan 0.000 0.480 532 S N 1.267 117.061 115.700 0.157 0.000 2.562 532 S HA 0.296 4.766 4.470 -0.000 0.000 0.281 532 S C -0.589 174.058 174.600 0.078 0.000 1.333 532 S CA -0.545 57.707 58.200 0.085 0.000 1.052 532 S CB 0.240 63.477 63.200 0.062 0.000 0.884 532 S HN 0.362 nan 8.310 nan 0.000 0.506 533 V N 6.083 126.029 119.914 0.053 0.000 2.448 533 V HA 0.352 4.472 4.120 -0.000 0.000 0.295 533 V C -2.156 173.969 176.094 0.052 0.000 1.025 533 V CA -1.840 60.492 62.300 0.052 0.000 0.859 533 V CB 1.298 33.147 31.823 0.043 0.000 0.988 533 V HN 0.676 nan 8.190 nan 0.000 0.431 534 P HA 0.172 nan 4.420 nan 0.000 0.269 534 P C 0.661 177.990 177.300 0.048 0.000 1.209 534 P CA -0.480 62.641 63.100 0.035 0.000 0.776 534 P CB 0.541 32.252 31.700 0.019 0.000 0.876 535 K N 0.136 120.557 120.400 0.036 0.000 2.360 535 K HA -0.144 4.176 4.320 -0.000 0.000 0.201 535 K C 1.298 177.919 176.600 0.035 0.000 1.046 535 K CA 1.794 58.105 56.287 0.040 0.000 0.945 535 K CB -0.868 31.648 32.500 0.026 0.000 0.750 535 K HN 0.486 nan 8.250 nan 0.000 0.464 536 T N -0.305 114.260 114.554 0.018 0.000 2.812 536 T HA -0.086 4.264 4.350 -0.000 0.000 0.264 536 T C 1.810 176.501 174.700 -0.015 0.000 1.042 536 T CA 0.816 62.913 62.100 -0.004 0.000 1.140 536 T CB -0.254 68.603 68.868 -0.017 0.000 0.870 536 T HN 0.227 nan 8.240 nan 0.000 0.445 537 L N 0.765 121.995 121.223 0.011 0.000 2.209 537 L HA 0.251 4.591 4.340 -0.000 0.000 0.207 537 L C 2.629 179.576 176.870 0.129 0.000 1.094 537 L CA 1.469 56.313 54.840 0.007 0.000 0.790 537 L CB -0.781 41.313 42.059 0.059 0.000 0.932 537 L HN 0.240 nan 8.230 nan 0.000 0.447 538 Q N 0.327 120.261 119.800 0.223 0.000 2.079 538 Q HA -0.104 4.236 4.340 -0.000 0.000 0.200 538 Q C 2.145 178.302 176.000 0.262 0.000 0.974 538 Q CA 2.056 58.075 55.803 0.359 0.000 0.840 538 Q CB -0.483 28.364 28.738 0.182 0.000 0.898 538 Q HN 0.546 nan 8.270 nan 0.000 0.430 539 A N 0.274 123.156 122.820 0.104 0.000 2.076 539 A HA -0.149 4.171 4.320 -0.000 0.000 0.220 539 A C 1.642 179.228 177.584 0.002 0.000 1.160 539 A CA 1.272 53.341 52.037 0.053 0.000 0.653 539 A CB -0.402 18.610 19.000 0.020 0.000 0.801 539 A HN 0.247 nan 8.150 nan 0.000 0.455 540 R N -1.140 119.292 120.500 -0.113 0.000 2.313 540 R HA 0.143 4.483 4.340 -0.000 0.000 0.199 540 R C -0.835 175.255 176.300 -0.350 0.000 0.958 540 R CA -0.005 55.934 56.100 -0.268 0.000 1.047 540 R CB -0.734 29.299 30.300 -0.446 0.000 0.955 540 R HN 0.526 nan 8.270 nan 0.000 0.481 541 F N -0.193 119.813 119.950 0.093 0.000 2.332 541 F HA 0.146 4.673 4.527 0.000 0.000 0.368 541 F C 1.581 177.449 175.800 0.114 0.000 1.110 541 F CA -0.583 57.510 58.000 0.155 0.000 1.087 541 F CB 1.547 40.630 39.000 0.139 0.000 1.235 541 F HN -0.307 nan 8.300 nan 0.000 0.470 542 V N 3.432 123.514 119.914 0.280 0.000 2.490 542 V HA -0.129 3.991 4.120 -0.000 0.000 0.250 542 V C 0.709 176.829 176.094 0.043 0.000 1.061 542 V CA 1.831 64.228 62.300 0.161 0.000 1.064 542 V CB -0.335 31.606 31.823 0.197 0.000 0.670 542 V HN 0.699 nan 8.190 nan 0.000 0.461 543 K N 0.324 120.707 120.400 -0.027 0.000 2.525 543 K HA 0.395 4.715 4.320 -0.000 0.000 0.254 543 K C -1.115 175.392 176.600 -0.155 0.000 0.934 543 K CA -0.654 55.468 56.287 -0.276 0.000 0.802 543 K CB 1.784 33.778 32.500 -0.843 0.000 1.295 543 K HN 0.283 nan 8.250 nan 0.000 0.433 544 Q N 5.863 125.585 119.800 -0.129 0.000 2.347 544 Q HA 0.348 4.688 4.340 -0.000 0.000 0.265 544 Q C -1.310 174.637 176.000 -0.089 0.000 1.024 544 Q CA -0.591 55.183 55.803 -0.048 0.000 0.731 544 Q CB 0.970 29.683 28.738 -0.042 0.000 1.245 544 Q HN 0.610 nan 8.270 nan 0.000 0.472 545 I N 3.373 123.913 120.570 -0.050 0.000 2.371 545 I HA 0.217 4.387 4.170 -0.000 0.000 0.290 545 I C -0.346 175.705 176.117 -0.110 0.000 1.028 545 I CA -0.420 60.764 61.300 -0.193 0.000 1.345 545 I CB 1.055 38.827 38.000 -0.380 0.000 1.407 545 I HN 0.520 nan 8.210 nan 0.000 0.501 546 D N 7.281 127.574 120.400 -0.178 0.000 2.373 546 D HA 0.309 4.949 4.640 -0.000 0.000 0.227 546 D C -0.464 175.765 176.300 -0.118 0.000 1.091 546 D CA -0.157 53.810 54.000 -0.055 0.000 0.840 546 D CB 1.216 41.982 40.800 -0.057 0.000 1.060 546 D HN 0.110 nan 8.370 nan 0.000 0.502 547 F N 1.497 121.391 119.950 -0.093 0.000 2.371 547 F HA 0.430 4.957 4.527 -0.000 0.000 0.329 547 F C 1.089 176.845 175.800 -0.075 0.000 1.107 547 F CA -0.320 57.621 58.000 -0.099 0.000 1.137 547 F CB 1.026 39.971 39.000 -0.090 0.000 1.214 547 F HN -0.050 nan 8.300 nan 0.000 0.536 548 R N 1.222 121.784 120.500 0.103 0.000 2.584 548 R HA 0.385 4.725 4.340 -0.000 0.000 0.276 548 R C -2.828 173.471 176.300 -0.003 0.000 1.046 548 R CA -1.929 54.188 56.100 0.027 0.000 0.906 548 R CB 1.764 32.054 30.300 -0.017 0.000 1.215 548 R HN 0.283 nan 8.270 nan 0.000 0.449 549 P HA 0.021 nan 4.420 nan 0.000 0.265 549 P C -1.167 176.058 177.300 -0.124 0.000 1.193 549 P CA 0.062 63.124 63.100 -0.062 0.000 0.765 549 P CB 0.573 32.240 31.700 -0.055 0.000 0.823 550 K N 2.512 122.779 120.400 -0.223 0.000 2.463 550 K HA 0.180 4.500 4.320 -0.000 0.000 0.255 550 K C 0.343 176.658 176.600 -0.475 0.000 0.942 550 K CA -0.667 55.377 56.287 -0.404 0.000 0.814 550 K CB 1.855 33.927 32.500 -0.713 0.000 1.122 550 K HN 0.320 nan 8.250 nan 0.000 0.425 551 D N 1.915 122.125 120.400 -0.316 0.000 2.156 551 D HA -0.246 4.394 4.640 -0.000 0.000 0.190 551 D C 1.803 177.911 176.300 -0.319 0.000 0.998 551 D CA 2.202 56.024 54.000 -0.297 0.000 0.842 551 D CB -0.209 40.589 40.800 -0.002 0.000 0.974 551 D HN 0.680 nan 8.370 nan 0.000 0.447 552 Y N 0.715 120.991 120.300 -0.040 0.000 2.102 552 Y HA -0.172 4.378 4.550 -0.000 0.000 0.280 552 Y C 2.564 178.492 175.900 0.047 0.000 1.178 552 Y CA 0.810 58.925 58.100 0.025 0.000 1.146 552 Y CB -1.114 37.340 38.460 -0.009 0.000 0.968 552 Y HN -0.052 nan 8.280 nan 0.000 0.504 553 L N 0.386 121.389 121.223 -0.367 0.000 2.079 553 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 553 L C 2.807 179.802 176.870 0.208 0.000 1.081 553 L CA 1.956 56.812 54.840 0.026 0.000 0.752 553 L CB -0.583 41.347 42.059 -0.214 0.000 0.896 553 L HN 0.308 nan 8.230 nan 0.000 0.433 554 K N -0.614 119.745 120.400 -0.068 0.000 1.991 554 K HA -0.162 4.158 4.320 -0.000 0.000 0.207 554 K C 2.210 178.784 176.600 -0.044 0.000 1.045 554 K CA 1.101 57.326 56.287 -0.104 0.000 0.937 554 K CB -0.042 32.293 32.500 -0.275 0.000 0.720 554 K HN 0.283 nan 8.250 nan 0.000 0.438 555 H N -0.074 119.018 119.070 0.037 0.000 2.518 555 H HA -0.137 4.419 4.556 -0.000 0.000 0.292 555 H C 2.256 177.614 175.328 0.049 0.000 1.068 555 H CA 1.012 57.083 56.048 0.037 0.000 1.275 555 H CB -0.624 29.165 29.762 0.046 0.000 1.375 555 H HN 0.359 nan 8.280 nan 0.000 0.563 556 C N 0.309 119.721 119.300 0.187 0.000 2.500 556 C HA -0.002 4.458 4.460 -0.000 0.000 0.279 556 C C 2.805 177.827 174.990 0.053 0.000 1.288 556 C CA 0.082 59.197 59.018 0.162 0.000 1.710 556 C CB -1.221 26.685 27.740 0.277 0.000 2.052 556 C HN 0.432 nan 8.230 nan 0.000 0.488 557 L N 0.861 122.072 121.223 -0.020 0.000 2.042 557 L HA -0.159 4.181 4.340 -0.000 0.000 0.210 557 L C 2.669 179.474 176.870 -0.109 0.000 1.076 557 L CA 1.931 56.656 54.840 -0.192 0.000 0.749 557 L CB -0.948 40.937 42.059 -0.290 0.000 0.893 557 L HN 0.463 nan 8.230 nan 0.000 0.432 558 E N 0.232 120.416 120.200 -0.027 0.000 2.219 558 E HA -0.213 4.137 4.350 -0.000 0.000 0.198 558 E C 1.660 178.266 176.600 0.011 0.000 0.998 558 E CA 0.951 57.352 56.400 0.002 0.000 0.818 558 E CB -0.040 29.697 29.700 0.061 0.000 0.741 558 E HN 0.524 nan 8.360 nan 0.000 0.477 559 R N -0.355 120.158 120.500 0.023 0.000 2.509 559 R HA 0.194 4.534 4.340 -0.000 0.000 0.300 559 R C 0.379 176.714 176.300 0.059 0.000 0.985 559 R CA 0.045 56.170 56.100 0.043 0.000 1.092 559 R CB 0.937 31.271 30.300 0.056 0.000 1.237 559 R HN -0.110 nan 8.270 nan 0.000 0.546 560 S N 0.525 116.221 115.700 -0.006 0.000 2.977 560 S HA 0.107 4.577 4.470 -0.000 0.000 0.250 560 S C 0.620 175.075 174.600 -0.242 0.000 1.005 560 S CA -0.452 57.714 58.200 -0.058 0.000 1.081 560 S CB 0.669 63.735 63.200 -0.223 0.000 1.018 560 S HN 0.240 nan 8.310 nan 0.000 0.539 561 E N 1.496 121.654 120.200 -0.069 0.000 2.200 561 E HA -0.316 4.034 4.350 -0.000 0.000 0.211 561 E C 1.534 178.052 176.600 -0.136 0.000 1.048 561 E CA 2.179 58.525 56.400 -0.090 0.000 0.851 561 E CB -0.674 29.027 29.700 0.000 0.000 0.747 561 E HN 0.848 nan 8.360 nan 0.000 0.462 562 F N 0.649 120.540 119.950 -0.097 0.000 2.161 562 F HA -0.134 4.393 4.527 -0.000 0.000 0.300 562 F C 1.981 177.673 175.800 -0.180 0.000 1.089 562 F CA 0.924 58.855 58.000 -0.114 0.000 1.282 562 F CB -0.626 38.323 39.000 -0.085 0.000 1.010 562 F HN -0.118 nan 8.300 nan 0.000 0.485 563 L N 0.121 120.616 121.223 -1.214 0.000 2.349 563 L HA -0.170 4.170 4.340 -0.000 0.000 0.220 563 L C 2.041 178.583 176.870 -0.545 0.000 1.130 563 L CA 0.908 55.199 54.840 -0.916 0.000 0.791 563 L CB -0.453 41.020 42.059 -0.977 0.000 0.918 563 L HN 0.408 nan 8.230 nan 0.000 0.444 564 L N -2.079 118.899 121.223 -0.407 0.000 2.526 564 L HA 0.029 4.369 4.340 -0.000 0.000 0.210 564 L C 2.203 178.965 176.870 -0.180 0.000 1.048 564 L CA 0.162 54.829 54.840 -0.288 0.000 0.852 564 L CB -0.157 41.748 42.059 -0.258 0.000 1.128 564 L HN 0.038 nan 8.230 nan 0.000 0.482 565 E N 1.170 121.291 120.200 -0.132 0.000 2.097 565 E HA -0.236 4.114 4.350 -0.000 0.000 0.196 565 E C 1.441 178.012 176.600 -0.048 0.000 1.000 565 E CA 1.435 57.799 56.400 -0.060 0.000 0.804 565 E CB 0.115 29.810 29.700 -0.008 0.000 0.740 565 E HN 0.319 nan 8.360 nan 0.000 0.454 566 K N 0.061 120.423 120.400 -0.063 0.000 2.417 566 K HA 0.157 4.477 4.320 -0.000 0.000 0.196 566 K C -0.414 176.119 176.600 -0.112 0.000 1.023 566 K CA -0.102 56.154 56.287 -0.053 0.000 1.122 566 K CB 0.368 32.848 32.500 -0.034 0.000 0.850 566 K HN -0.010 nan 8.250 nan 0.000 0.521 567 R N 0.896 121.306 120.500 -0.150 0.000 3.188 567 R HA -0.181 4.159 4.340 -0.000 0.000 0.247 567 R C 0.602 176.778 176.300 -0.207 0.000 0.918 567 R CA -0.024 55.986 56.100 -0.150 0.000 0.629 567 R CB -1.601 28.662 30.300 -0.062 0.000 1.087 567 R HN 0.222 nan 8.270 nan 0.000 0.462 568 I N 0.533 120.876 120.570 -0.379 0.000 2.270 568 I HA -0.158 4.012 4.170 -0.000 0.000 0.239 568 I C 2.361 178.325 176.117 -0.255 0.000 1.080 568 I CA 1.416 62.366 61.300 -0.583 0.000 1.383 568 I CB -0.636 36.890 38.000 -0.791 0.000 1.097 568 I HN 0.459 nan 8.210 nan 0.000 0.420 569 I N -1.186 119.243 120.570 -0.235 0.000 3.294 569 I HA -0.158 4.012 4.170 -0.000 0.000 0.287 569 I C 1.707 177.829 176.117 0.009 0.000 1.328 569 I CA 1.089 62.345 61.300 -0.073 0.000 1.375 569 I CB -0.459 37.426 38.000 -0.192 0.000 1.045 569 I HN 0.329 nan 8.210 nan 0.000 0.522 570 Q N 0.624 120.416 119.800 -0.013 0.000 2.316 570 Q HA 0.183 4.522 4.340 -0.000 0.000 0.235 570 Q C 1.029 177.079 176.000 0.084 0.000 0.863 570 Q CA -0.095 55.727 55.803 0.031 0.000 0.939 570 Q CB 0.748 29.483 28.738 -0.005 0.000 1.108 570 Q HN 0.563 nan 8.270 nan 0.000 0.522 571 S N -0.477 115.301 115.700 0.130 0.000 2.562 571 S HA 0.165 4.635 4.470 -0.000 0.000 0.281 571 S C 1.237 175.960 174.600 0.205 0.000 1.333 571 S CA 0.187 58.521 58.200 0.224 0.000 1.052 571 S CB 1.256 64.748 63.200 0.487 0.000 0.884 571 S HN 0.382 nan 8.310 nan 0.000 0.506 572 G N 4.114 113.001 108.800 0.145 0.000 2.403 572 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.216 572 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.216 572 G C 1.293 176.239 174.900 0.076 0.000 1.154 572 G CA 0.585 45.747 45.100 0.104 0.000 0.784 572 G HN 0.784 nan 8.290 nan 0.000 0.538 573 I N 1.489 122.099 120.570 0.066 0.000 2.248 573 I HA -0.282 3.888 4.170 -0.000 0.000 0.248 573 I C 3.265 179.430 176.117 0.080 0.000 1.107 573 I CA 0.968 62.246 61.300 -0.036 0.000 1.373 573 I CB -0.127 37.751 38.000 -0.204 0.000 1.055 573 I HN 0.263 nan 8.210 nan 0.000 0.418 574 A N 0.982 123.994 122.820 0.321 0.000 1.859 574 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 574 A C 2.278 179.979 177.584 0.195 0.000 1.198 574 A CA 1.686 53.943 52.037 0.367 0.000 0.629 574 A CB -0.995 18.226 19.000 0.368 0.000 0.830 574 A HN 0.392 nan 8.150 nan 0.000 0.446 575 L N -1.215 120.101 121.223 0.156 0.000 2.012 575 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 575 L C 2.621 179.528 176.870 0.062 0.000 1.073 575 L CA 1.456 56.372 54.840 0.127 0.000 0.748 575 L CB -0.683 41.450 42.059 0.124 0.000 0.891 575 L HN 0.490 nan 8.230 nan 0.000 0.431 576 L N 0.020 121.211 121.223 -0.055 0.000 2.079 576 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 576 L C 2.322 179.125 176.870 -0.112 0.000 1.081 576 L CA 1.715 56.431 54.840 -0.208 0.000 0.752 576 L CB -0.446 41.368 42.059 -0.409 0.000 0.896 576 L HN 0.127 nan 8.230 nan 0.000 0.433 577 L N -1.492 119.684 121.223 -0.078 0.000 2.201 577 L HA -0.216 4.124 4.340 -0.000 0.000 0.212 577 L C 2.535 179.468 176.870 0.104 0.000 1.105 577 L CA 1.456 56.264 54.840 -0.053 0.000 0.775 577 L CB -0.348 41.671 42.059 -0.067 0.000 0.913 577 L HN 0.455 nan 8.230 nan 0.000 0.440 578 M N -0.192 119.513 119.600 0.176 0.000 2.077 578 M HA -0.205 4.275 4.480 -0.000 0.000 0.261 578 M C 2.272 178.832 176.300 0.433 0.000 1.070 578 M CA 1.789 57.295 55.300 0.343 0.000 1.125 578 M CB -0.024 32.761 32.600 0.308 0.000 1.339 578 M HN 0.156 nan 8.290 nan 0.000 0.409 579 L N 0.344 121.754 121.223 0.312 0.000 2.043 579 L HA -0.280 4.060 4.340 -0.000 0.000 0.212 579 L C 2.443 179.603 176.870 0.483 0.000 1.075 579 L CA 0.943 56.010 54.840 0.379 0.000 0.752 579 L CB -0.975 41.306 42.059 0.371 0.000 0.891 579 L HN 0.389 nan 8.230 nan 0.000 0.432 580 I N -0.946 119.822 120.570 0.330 0.000 2.179 580 I HA -0.346 3.824 4.170 -0.000 0.000 0.242 580 I C 2.382 178.668 176.117 0.281 0.000 1.088 580 I CA 1.800 63.228 61.300 0.212 0.000 1.357 580 I CB -1.101 36.945 38.000 0.077 0.000 1.051 580 I HN 0.585 nan 8.210 nan 0.000 0.409 581 W N 0.943 122.286 121.300 0.071 0.000 2.354 581 W HA -0.298 4.362 4.660 -0.000 0.000 0.315 581 W C 2.536 179.008 176.519 -0.078 0.000 1.206 581 W CA 1.637 58.936 57.345 -0.075 0.000 1.290 581 W CB -0.283 29.045 29.460 -0.221 0.000 1.152 581 W HN 0.065 nan 8.180 nan 0.000 0.489 582 Y N -0.001 120.359 120.300 0.099 0.000 2.197 582 Y HA 0.087 4.637 4.550 -0.000 0.000 0.281 582 Y C 1.387 177.302 175.900 0.026 0.000 1.099 582 Y CA 0.686 58.787 58.100 0.001 0.000 1.092 582 Y CB -1.319 37.208 38.460 0.111 0.000 1.028 582 Y HN -0.471 nan 8.280 nan 0.000 0.489 583 R N 2.139 122.813 120.500 0.289 0.000 2.505 583 R HA -0.072 4.267 4.340 -0.000 0.000 0.274 583 R C -2.564 173.857 176.300 0.202 0.000 0.955 583 R CA -0.705 55.477 56.100 0.137 0.000 1.109 583 R CB -1.060 29.280 30.300 0.068 0.000 0.890 583 R HN 0.141 nan 8.270 nan 0.000 0.415 584 P HA 0.017 nan 4.420 nan 0.000 0.272 584 P C 0.880 178.341 177.300 0.268 0.000 1.230 584 P CA -0.315 62.858 63.100 0.121 0.000 0.788 584 P CB 0.606 32.327 31.700 0.034 0.000 0.949 585 V N 2.085 122.141 119.914 0.235 0.000 2.343 585 V HA -0.282 3.838 4.120 -0.000 0.000 0.247 585 V C 2.296 178.581 176.094 0.319 0.000 1.051 585 V CA 2.658 65.140 62.300 0.304 0.000 1.036 585 V CB -1.672 30.241 31.823 0.150 0.000 0.654 585 V HN 0.679 nan 8.190 nan 0.000 0.451 586 A N -0.716 122.210 122.820 0.177 0.000 2.139 586 A HA -0.243 4.077 4.320 -0.000 0.000 0.221 586 A C 2.107 179.765 177.584 0.124 0.000 1.159 586 A CA 1.709 53.825 52.037 0.132 0.000 0.662 586 A CB -0.447 18.600 19.000 0.079 0.000 0.796 586 A HN 0.661 nan 8.150 nan 0.000 0.463 587 E N -1.556 118.697 120.200 0.088 0.000 2.435 587 E HA 0.046 4.396 4.350 -0.000 0.000 0.195 587 E C -0.541 176.009 176.600 -0.082 0.000 1.029 587 E CA -0.038 56.333 56.400 -0.048 0.000 0.865 587 E CB 0.043 29.576 29.700 -0.279 0.000 0.833 587 E HN 0.678 nan 8.360 nan 0.000 0.510 588 F N 0.685 120.730 119.950 0.159 0.000 2.408 588 F HA 0.407 4.934 4.527 -0.000 0.000 0.325 588 F C 0.767 176.641 175.800 0.122 0.000 1.082 588 F CA -1.164 56.939 58.000 0.171 0.000 1.032 588 F CB 0.459 39.563 39.000 0.173 0.000 1.259 588 F HN -0.232 nan 8.300 nan 0.000 0.503 589 A N 0.863 123.859 122.820 0.292 0.000 2.531 589 A HA 0.021 4.341 4.320 -0.000 0.000 0.236 589 A C 1.104 178.784 177.584 0.160 0.000 1.062 589 A CA -0.277 51.861 52.037 0.168 0.000 0.760 589 A CB 0.043 19.113 19.000 0.118 0.000 0.995 589 A HN 0.912 nan 8.150 nan 0.000 0.501 590 Q N 0.867 120.733 119.800 0.111 0.000 2.561 590 Q HA -0.094 4.246 4.340 -0.000 0.000 0.217 590 Q C 0.577 176.624 176.000 0.078 0.000 0.980 590 Q CA 1.246 57.104 55.803 0.092 0.000 0.927 590 Q CB -0.146 28.633 28.738 0.067 0.000 0.980 590 Q HN 0.862 nan 8.270 nan 0.000 0.525 591 S N -0.982 114.767 115.700 0.082 0.000 2.664 591 S HA 0.222 4.692 4.470 -0.000 0.000 0.245 591 S C 0.960 175.606 174.600 0.076 0.000 1.019 591 S CA -0.428 57.812 58.200 0.066 0.000 0.996 591 S CB 0.070 63.301 63.200 0.051 0.000 0.878 591 S HN 0.485 nan 8.310 nan 0.000 0.493 592 I N -3.355 117.273 120.570 0.095 0.000 4.967 592 I HA 0.186 4.356 4.170 -0.000 0.000 0.361 592 I C 1.537 177.686 176.117 0.053 0.000 1.230 592 I CA -0.347 61.006 61.300 0.088 0.000 1.420 592 I CB -0.362 37.716 38.000 0.130 0.000 1.716 592 I HN -0.035 nan 8.210 nan 0.000 0.578 593 Q N 2.454 122.302 119.800 0.080 0.000 2.248 593 Q HA -0.183 4.157 4.340 -0.000 0.000 0.208 593 Q C 2.382 178.399 176.000 0.027 0.000 0.984 593 Q CA 2.355 58.192 55.803 0.057 0.000 0.875 593 Q CB -0.241 28.560 28.738 0.105 0.000 0.910 593 Q HN 0.786 nan 8.270 nan 0.000 0.433 594 S N 0.485 116.208 115.700 0.038 0.000 2.382 594 S HA -0.144 4.326 4.470 -0.000 0.000 0.228 594 S C 1.857 176.477 174.600 0.034 0.000 1.027 594 S CA 0.849 59.068 58.200 0.032 0.000 0.991 594 S CB -0.066 63.155 63.200 0.034 0.000 0.823 594 S HN 0.290 nan 8.310 nan 0.000 0.469 595 R N 0.163 120.693 120.500 0.050 0.000 2.080 595 R HA 0.253 4.593 4.340 -0.000 0.000 0.222 595 R C 2.254 178.621 176.300 0.110 0.000 1.107 595 R CA 1.042 57.204 56.100 0.104 0.000 0.980 595 R CB -0.313 30.069 30.300 0.136 0.000 0.879 595 R HN 0.360 nan 8.270 nan 0.000 0.439 596 I N 0.476 121.025 120.570 -0.035 0.000 2.208 596 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 596 I C 2.334 178.425 176.117 -0.044 0.000 1.097 596 I CA 1.340 62.530 61.300 -0.183 0.000 1.363 596 I CB -0.946 36.713 38.000 -0.568 0.000 1.051 596 I HN 0.056 nan 8.210 nan 0.000 0.413 597 V N 0.695 120.600 119.914 -0.014 0.000 2.667 597 V HA -0.205 3.915 4.120 -0.000 0.000 0.252 597 V C 2.450 178.556 176.094 0.020 0.000 1.065 597 V CA 1.801 64.107 62.300 0.009 0.000 1.083 597 V CB -0.200 31.629 31.823 0.009 0.000 0.692 597 V HN 0.400 nan 8.190 nan 0.000 0.468 598 E N -0.954 119.263 120.200 0.028 0.000 2.106 598 E HA -0.232 4.118 4.350 -0.000 0.000 0.192 598 E C 1.737 178.280 176.600 -0.096 0.000 0.984 598 E CA 1.946 58.324 56.400 -0.036 0.000 0.806 598 E CB -0.274 29.407 29.700 -0.031 0.000 0.750 598 E HN 0.776 nan 8.360 nan 0.000 0.458 599 W N 0.401 121.677 121.300 -0.040 0.000 2.812 599 W HA 0.220 4.880 4.660 -0.000 0.000 0.263 599 W C 1.947 178.471 176.519 0.009 0.000 1.284 599 W CA 0.079 57.408 57.345 -0.025 0.000 1.430 599 W CB 0.339 29.769 29.460 -0.050 0.000 1.088 599 W HN -0.032 nan 8.180 nan 0.000 0.623 600 K N 0.442 120.953 120.400 0.185 0.000 2.148 600 K HA -0.157 4.163 4.320 -0.000 0.000 0.204 600 K C 1.510 178.174 176.600 0.106 0.000 1.050 600 K CA 1.513 57.881 56.287 0.135 0.000 0.942 600 K CB -0.006 32.523 32.500 0.049 0.000 0.724 600 K HN 0.253 nan 8.250 nan 0.000 0.446 601 E N 0.113 120.342 120.200 0.047 0.000 2.033 601 E HA -0.103 4.247 4.350 -0.000 0.000 0.189 601 E C 2.108 178.712 176.600 0.008 0.000 0.979 601 E CA 0.284 56.691 56.400 0.012 0.000 0.802 601 E CB -0.011 29.671 29.700 -0.029 0.000 0.763 601 E HN 0.069 nan 8.360 nan 0.000 0.449 602 R N 1.130 121.590 120.500 -0.067 0.000 2.103 602 R HA -0.180 4.160 4.340 -0.000 0.000 0.242 602 R C 2.131 178.435 176.300 0.007 0.000 1.142 602 R CA 1.229 57.245 56.100 -0.140 0.000 0.960 602 R CB -0.471 29.565 30.300 -0.439 0.000 0.858 602 R HN 0.162 nan 8.270 nan 0.000 0.439 603 L N 1.127 122.451 121.223 0.169 0.000 2.072 603 L HA -0.107 4.233 4.340 -0.000 0.000 0.205 603 L C 2.086 179.211 176.870 0.427 0.000 1.079 603 L CA 2.004 57.048 54.840 0.340 0.000 0.752 603 L CB -0.907 41.419 42.059 0.445 0.000 0.906 603 L HN 0.179 nan 8.230 nan 0.000 0.436 604 D N -0.587 120.023 120.400 0.351 0.000 2.182 604 D HA -0.269 4.371 4.640 -0.000 0.000 0.201 604 D C 2.230 178.636 176.300 0.177 0.000 0.986 604 D CA 1.387 55.552 54.000 0.275 0.000 0.847 604 D CB 0.121 40.983 40.800 0.103 0.000 0.942 604 D HN 0.225 nan 8.370 nan 0.000 0.467 605 K N -0.248 120.206 120.400 0.091 0.000 2.098 605 K HA -0.042 4.278 4.320 -0.000 0.000 0.203 605 K C 1.960 178.526 176.600 -0.057 0.000 1.051 605 K CA 0.663 56.957 56.287 0.010 0.000 0.957 605 K CB 0.152 32.633 32.500 -0.032 0.000 0.738 605 K HN -0.001 nan 8.250 nan 0.000 0.447 606 E N -0.227 119.904 120.200 -0.115 0.000 2.153 606 E HA -0.092 4.258 4.350 -0.000 0.000 0.194 606 E C -0.175 175.953 176.600 -0.786 0.000 0.988 606 E CA 0.975 57.083 56.400 -0.488 0.000 0.811 606 E CB 0.136 29.464 29.700 -0.620 0.000 0.746 606 E HN 0.134 nan 8.360 nan 0.000 0.466 607 F N -0.929 119.047 119.950 0.044 0.000 2.626 607 F HA 0.249 4.776 4.527 -0.000 0.000 0.311 607 F C 0.278 176.173 175.800 0.159 0.000 1.088 607 F CA -1.251 56.787 58.000 0.064 0.000 0.949 607 F CB 1.343 40.328 39.000 -0.025 0.000 1.322 607 F HN -0.339 nan 8.300 nan 0.000 0.461 608 S N 1.280 117.183 115.700 0.338 0.000 2.651 608 S HA 0.567 5.037 4.470 -0.000 0.000 0.291 608 S C 0.737 175.535 174.600 0.331 0.000 1.141 608 S CA -0.765 57.595 58.200 0.267 0.000 1.027 608 S CB 1.071 64.368 63.200 0.162 0.000 1.043 608 S HN 0.718 nan 8.310 nan 0.000 0.530 609 L N 1.832 123.211 121.223 0.260 0.000 2.013 609 L HA -0.106 4.234 4.340 -0.000 0.000 0.212 609 L C 3.062 180.085 176.870 0.255 0.000 1.073 609 L CA 1.790 56.794 54.840 0.274 0.000 0.753 609 L CB -1.075 41.053 42.059 0.115 0.000 0.890 609 L HN 0.911 nan 8.230 nan 0.000 0.432 610 S N -0.300 115.498 115.700 0.163 0.000 2.374 610 S HA -0.182 4.288 4.470 -0.000 0.000 0.227 610 S C 2.003 176.685 174.600 0.137 0.000 1.037 610 S CA 1.530 59.800 58.200 0.116 0.000 1.024 610 S CB -0.226 63.018 63.200 0.073 0.000 0.861 610 S HN 0.190 nan 8.310 nan 0.000 0.456 611 V N 0.678 120.701 119.914 0.181 0.000 2.287 611 V HA -0.168 3.952 4.120 -0.000 0.000 0.248 611 V C 2.082 178.300 176.094 0.206 0.000 1.053 611 V CA 2.308 64.725 62.300 0.195 0.000 1.027 611 V CB -0.915 31.061 31.823 0.254 0.000 0.646 611 V HN 0.709 nan 8.190 nan 0.000 0.447 612 Y N 0.678 121.049 120.300 0.119 0.000 2.145 612 Y HA -0.288 4.262 4.550 0.000 0.000 0.286 612 Y C 2.756 178.711 175.900 0.092 0.000 1.145 612 Y CA 2.227 60.359 58.100 0.052 0.000 1.148 612 Y CB -0.569 37.930 38.460 0.064 0.000 0.981 612 Y HN 0.297 nan 8.280 nan 0.000 0.507 613 Q N 0.039 119.886 119.800 0.078 0.000 2.197 613 Q HA -0.318 4.022 4.340 -0.000 0.000 0.207 613 Q C 2.141 178.137 176.000 -0.006 0.000 0.984 613 Q CA 2.202 58.003 55.803 -0.003 0.000 0.869 613 Q CB -0.156 28.622 28.738 0.066 0.000 0.906 613 Q HN 0.294 nan 8.270 nan 0.000 0.426 614 K N 0.186 120.607 120.400 0.034 0.000 2.057 614 K HA -0.087 4.232 4.320 -0.000 0.000 0.206 614 K C 1.914 178.596 176.600 0.137 0.000 1.050 614 K CA 1.648 57.995 56.287 0.100 0.000 0.935 614 K CB -0.159 32.398 32.500 0.095 0.000 0.715 614 K HN 0.255 nan 8.250 nan 0.000 0.439 615 M N 0.431 120.045 119.600 0.022 0.000 2.065 615 M HA -0.198 4.282 4.480 -0.000 0.000 0.259 615 M C 2.025 178.301 176.300 -0.040 0.000 1.069 615 M CA 1.870 57.166 55.300 -0.006 0.000 1.110 615 M CB -0.422 32.134 32.600 -0.074 0.000 1.328 615 M HN 0.024 nan 8.290 nan 0.000 0.405 616 K N -0.459 119.829 120.400 -0.186 0.000 2.286 616 K HA -0.188 4.132 4.320 -0.000 0.000 0.203 616 K C 1.781 178.391 176.600 0.017 0.000 1.045 616 K CA 1.290 57.507 56.287 -0.116 0.000 0.935 616 K CB -0.306 32.087 32.500 -0.178 0.000 0.737 616 K HN 0.211 nan 8.250 nan 0.000 0.460 617 F N 2.562 122.464 119.950 -0.079 0.000 2.118 617 F HA -0.088 4.439 4.527 -0.000 0.000 0.293 617 F C 1.815 177.603 175.800 -0.020 0.000 1.102 617 F CA 1.209 59.181 58.000 -0.047 0.000 1.247 617 F CB -0.352 38.628 39.000 -0.033 0.000 1.017 617 F HN -0.023 nan 8.300 nan 0.000 0.475 618 N N 0.633 119.310 118.700 -0.039 0.000 2.137 618 N HA -0.172 4.568 4.740 -0.000 0.000 0.190 618 N C 2.035 177.497 175.510 -0.081 0.000 1.017 618 N CA 1.735 54.723 53.050 -0.103 0.000 0.859 618 N CB -0.645 37.876 38.487 0.056 0.000 1.002 618 N HN 0.261 nan 8.380 nan 0.000 0.428 619 V N 1.457 121.365 119.914 -0.010 0.000 2.427 619 V HA -0.131 3.989 4.120 -0.000 0.000 0.248 619 V C 2.424 178.552 176.094 0.056 0.000 1.051 619 V CA 1.620 63.968 62.300 0.080 0.000 1.048 619 V CB -0.844 31.030 31.823 0.086 0.000 0.666 619 V HN 0.279 nan 8.190 nan 0.000 0.456 620 A N -0.657 122.082 122.820 -0.134 0.000 2.015 620 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 620 A C 2.128 179.488 177.584 -0.374 0.000 1.163 620 A CA 1.582 53.404 52.037 -0.359 0.000 0.646 620 A CB -0.312 18.476 19.000 -0.354 0.000 0.806 620 A HN 0.449 nan 8.150 nan 0.000 0.448 621 M N -1.495 117.907 119.600 -0.330 0.000 2.509 621 M HA 0.146 4.626 4.480 -0.000 0.000 0.250 621 M C 1.315 177.587 176.300 -0.047 0.000 1.132 621 M CA 0.913 56.054 55.300 -0.264 0.000 1.080 621 M CB -0.555 31.773 32.600 -0.453 0.000 1.408 621 M HN 0.650 nan 8.290 nan 0.000 0.484 622 G N 3.144 111.972 108.800 0.047 0.000 2.338 622 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.296 622 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.296 622 G C 0.524 175.483 174.900 0.097 0.000 1.040 622 G CA 0.669 45.864 45.100 0.157 0.000 1.004 622 G HN 0.718 nan 8.290 nan 0.000 0.509 623 I N -3.150 117.444 120.570 0.041 0.000 4.154 623 I HA 0.614 4.784 4.170 -0.000 0.000 0.334 623 I C 0.888 177.040 176.117 0.058 0.000 1.371 623 I CA -0.017 61.303 61.300 0.033 0.000 1.110 623 I CB 0.774 38.774 38.000 -0.001 0.000 1.085 623 I HN 1.299 nan 8.210 nan 0.000 0.398 624 G N 1.236 110.083 108.800 0.079 0.000 3.393 624 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.676 624 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.676 624 G C -0.023 174.949 174.900 0.121 0.000 1.224 624 G CA -0.412 44.749 45.100 0.103 0.000 1.109 624 G HN 0.004 nan 8.290 nan 0.000 0.519 625 V N 2.267 122.268 119.914 0.145 0.000 2.278 625 V HA -0.165 3.955 4.120 -0.000 0.000 0.251 625 V C 2.048 178.241 176.094 0.166 0.000 1.062 625 V CA 2.056 64.450 62.300 0.158 0.000 1.038 625 V CB -0.566 31.369 31.823 0.186 0.000 0.646 625 V HN 0.643 nan 8.190 nan 0.000 0.447 626 L N 1.373 122.713 121.223 0.196 0.000 2.449 626 L HA 0.424 4.764 4.340 -0.000 0.000 0.255 626 L C -0.654 176.286 176.870 0.117 0.000 1.167 626 L CA -0.135 54.797 54.840 0.154 0.000 1.090 626 L CB -0.209 41.931 42.059 0.136 0.000 1.385 626 L HN 0.282 nan 8.230 nan 0.000 0.411 627 D N 0.000 120.467 120.400 0.112 0.000 6.856 627 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 627 D CA 0.000 54.057 54.000 0.095 0.000 0.868 627 D CB 0.000 40.856 40.800 0.093 0.000 0.688 627 D HN 0.000 nan 8.370 nan 0.000 0.683