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 1n25_1_A 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 0.000 176.634 176.600 0.057 0.000 0.988 266 K CA 0.000 56.312 56.287 0.042 0.000 0.838 266 K CB 0.000 32.525 32.500 0.042 0.000 1.064 267 Q N 1.736 121.582 119.800 0.076 0.000 2.374 267 Q HA 0.399 4.739 4.340 0.001 0.000 0.250 267 Q C -1.492 174.598 176.000 0.150 0.000 0.918 267 Q CA -0.259 55.607 55.803 0.105 0.000 0.778 267 Q CB 1.673 30.459 28.738 0.080 0.000 1.328 267 Q HN 0.108 nan 8.270 nan 0.000 0.445 268 V N 2.141 122.176 119.914 0.201 0.000 2.763 268 V HA 0.135 4.256 4.120 0.001 0.000 0.306 268 V C 0.548 176.847 176.094 0.341 0.000 1.059 268 V CA 0.191 62.643 62.300 0.254 0.000 1.138 268 V CB 1.338 33.313 31.823 0.254 0.000 0.940 268 V HN 0.800 nan 8.190 nan 0.000 0.489 269 S N 4.488 120.358 115.700 0.285 0.000 2.681 269 S HA 0.125 4.596 4.470 0.001 0.000 0.313 269 S C 0.598 175.395 174.600 0.328 0.000 1.137 269 S CA -0.624 57.743 58.200 0.279 0.000 1.045 269 S CB -0.295 63.021 63.200 0.194 0.000 1.208 269 S HN 0.634 nan 8.310 nan 0.000 0.523 270 W N 4.029 125.362 121.300 0.055 0.000 2.350 270 W HA -0.043 4.617 4.660 0.001 0.000 0.289 270 W C 2.268 178.788 176.519 0.002 0.000 1.215 270 W CA 0.680 58.041 57.345 0.026 0.000 1.236 270 W CB -0.359 29.116 29.460 0.026 0.000 1.130 270 W HN 0.606 nan 8.180 nan 0.000 0.541 271 K N 0.348 120.903 120.400 0.258 0.000 2.026 271 K HA -0.182 4.139 4.320 0.001 0.000 0.208 271 K C 2.031 178.713 176.600 0.137 0.000 1.048 271 K CA 1.426 57.808 56.287 0.159 0.000 0.929 271 K CB -0.605 31.968 32.500 0.122 0.000 0.713 271 K HN 0.129 nan 8.250 nan 0.000 0.439 272 L N 0.690 122.011 121.223 0.163 0.000 2.012 272 L HA -0.217 4.124 4.340 0.001 0.000 0.210 272 L C 2.364 179.343 176.870 0.182 0.000 1.073 272 L CA 1.149 56.130 54.840 0.236 0.000 0.748 272 L CB -0.313 41.927 42.059 0.302 0.000 0.891 272 L HN 0.094 nan 8.230 nan 0.000 0.431 273 V N -0.711 119.163 119.914 -0.066 0.000 2.392 273 V HA -0.320 3.800 4.120 0.001 0.000 0.249 273 V C 2.476 178.445 176.094 -0.208 0.000 1.059 273 V CA 2.342 64.356 62.300 -0.477 0.000 1.051 273 V CB -0.795 30.572 31.823 -0.759 0.000 0.658 273 V HN 0.503 nan 8.190 nan 0.000 0.455 274 T N -0.755 113.760 114.554 -0.064 0.000 2.821 274 T HA -0.198 4.152 4.350 0.001 0.000 0.267 274 T C 1.876 176.580 174.700 0.007 0.000 1.046 274 T CA 1.609 63.695 62.100 -0.024 0.000 1.139 274 T CB -0.147 68.741 68.868 0.035 0.000 0.871 274 T HN 0.676 nan 8.240 nan 0.000 0.454 275 E N -0.120 120.126 120.200 0.077 0.000 2.077 275 E HA -0.194 4.156 4.350 0.001 0.000 0.193 275 E C 2.017 178.690 176.600 0.122 0.000 0.989 275 E CA 1.016 57.488 56.400 0.120 0.000 0.800 275 E CB -0.230 29.587 29.700 0.195 0.000 0.746 275 E HN 0.592 nan 8.360 nan 0.000 0.452 276 Y N 0.931 121.226 120.300 -0.008 0.000 2.145 276 Y HA -0.180 4.370 4.550 0.001 0.000 0.286 276 Y C 2.072 177.861 175.900 -0.185 0.000 1.145 276 Y CA 1.697 59.714 58.100 -0.139 0.000 1.148 276 Y CB -0.799 37.503 38.460 -0.262 0.000 0.981 276 Y HN 0.135 nan 8.280 nan 0.000 0.507 277 A N 0.687 123.342 122.820 -0.274 0.000 1.865 277 A HA -0.240 4.081 4.320 0.001 0.000 0.217 277 A C 2.318 179.746 177.584 -0.260 0.000 1.191 277 A CA 2.259 54.101 52.037 -0.325 0.000 0.623 277 A CB -0.830 18.060 19.000 -0.184 0.000 0.826 277 A HN 0.537 nan 8.150 nan 0.000 0.444 278 M N -1.277 118.236 119.600 -0.145 0.000 2.296 278 M HA -0.123 4.358 4.480 0.001 0.000 0.265 278 M C 1.941 178.183 176.300 -0.096 0.000 1.064 278 M CA 1.472 56.717 55.300 -0.093 0.000 1.109 278 M CB -0.767 31.813 32.600 -0.033 0.000 1.396 278 M HN 0.567 nan 8.290 nan 0.000 0.430 279 E N -0.570 119.556 120.200 -0.123 0.000 2.170 279 E HA -0.069 4.282 4.350 0.001 0.000 0.191 279 E C 1.536 178.027 176.600 -0.183 0.000 0.981 279 E CA 1.036 57.393 56.400 -0.072 0.000 0.830 279 E CB 0.320 30.058 29.700 0.064 0.000 0.775 279 E HN 0.326 nan 8.360 nan 0.000 0.470 280 T N -0.020 114.282 114.554 -0.420 0.000 3.081 280 T HA 0.053 4.404 4.350 0.001 0.000 0.255 280 T C 0.229 174.775 174.700 -0.257 0.000 1.113 280 T CA 0.184 62.021 62.100 -0.438 0.000 1.082 280 T CB 0.074 68.461 68.868 -0.802 0.000 0.939 280 T HN 0.122 nan 8.240 nan 0.000 0.506 281 K N -0.199 120.074 120.400 -0.210 0.000 3.230 281 K HA -0.156 4.164 4.320 0.001 0.000 0.285 281 K C -0.010 176.504 176.600 -0.142 0.000 1.196 281 K CA 0.086 56.291 56.287 -0.136 0.000 0.838 281 K CB -2.379 30.066 32.500 -0.091 0.000 1.262 281 K HN 0.450 nan 8.250 nan 0.000 0.492 282 C N 2.549 121.730 119.300 -0.197 0.000 2.540 282 C HA 0.124 4.585 4.460 0.001 0.000 0.377 282 C C 1.186 176.104 174.990 -0.120 0.000 1.274 282 C CA 0.191 59.108 59.018 -0.168 0.000 1.718 282 C CB -0.542 27.064 27.740 -0.224 0.000 2.391 282 C HN 0.485 nan 8.230 nan 0.000 0.565 283 D N 2.353 122.701 120.400 -0.087 0.000 2.363 283 D HA 0.110 4.750 4.640 0.001 0.000 0.214 283 D C 0.049 176.317 176.300 -0.054 0.000 1.093 283 D CA 0.070 54.031 54.000 -0.064 0.000 0.837 283 D CB -0.048 40.722 40.800 -0.050 0.000 0.948 283 D HN 0.542 nan 8.370 nan 0.000 0.507 284 D N 0.604 120.969 120.400 -0.059 0.000 2.303 284 D HA 0.087 4.727 4.640 0.001 0.000 0.236 284 D C 1.315 177.586 176.300 -0.049 0.000 1.068 284 D CA -0.530 53.442 54.000 -0.046 0.000 0.830 284 D CB 2.349 43.123 40.800 -0.042 0.000 1.109 284 D HN -0.150 nan 8.370 nan 0.000 0.496 285 V N 4.585 124.476 119.914 -0.038 0.000 2.270 285 V HA -0.206 3.914 4.120 0.001 0.000 0.245 285 V C 2.570 178.645 176.094 -0.031 0.000 1.043 285 V CA 1.180 63.458 62.300 -0.038 0.000 1.014 285 V CB -0.478 31.327 31.823 -0.029 0.000 0.645 285 V HN 0.616 nan 8.190 nan 0.000 0.447 286 L N -0.745 120.464 121.223 -0.023 0.000 2.131 286 L HA -0.161 4.179 4.340 0.001 0.000 0.210 286 L C 2.408 179.266 176.870 -0.020 0.000 1.092 286 L CA 1.071 55.902 54.840 -0.016 0.000 0.759 286 L CB -0.432 41.619 42.059 -0.013 0.000 0.903 286 L HN 0.340 nan 8.230 nan 0.000 0.435 287 L N -0.485 120.721 121.223 -0.029 0.000 2.093 287 L HA -0.174 4.167 4.340 0.001 0.000 0.208 287 L C 2.198 179.046 176.870 -0.037 0.000 1.085 287 L CA 1.456 56.276 54.840 -0.034 0.000 0.755 287 L CB -0.370 41.665 42.059 -0.040 0.000 0.904 287 L HN 0.139 nan 8.230 nan 0.000 0.435 288 L N -1.027 120.169 121.223 -0.045 0.000 2.005 288 L HA -0.127 4.213 4.340 0.001 0.000 0.207 288 L C 2.333 179.184 176.870 -0.032 0.000 1.072 288 L CA 1.875 56.689 54.840 -0.043 0.000 0.744 288 L CB -0.953 41.056 42.059 -0.084 0.000 0.895 288 L HN 0.339 nan 8.230 nan 0.000 0.433 289 L N 0.252 121.462 121.223 -0.022 0.000 1.971 289 L HA -0.125 4.215 4.340 0.001 0.000 0.215 289 L C 2.375 179.261 176.870 0.027 0.000 1.072 289 L CA 2.428 57.291 54.840 0.037 0.000 0.758 289 L CB -1.510 40.584 42.059 0.058 0.000 0.889 289 L HN 0.351 nan 8.230 nan 0.000 0.433 290 G N -1.033 107.764 108.800 -0.005 0.000 2.450 290 G HA2 -0.290 3.670 3.960 0.001 0.000 0.220 290 G HA3 -0.290 3.670 3.960 0.001 0.000 0.220 290 G C 1.502 176.345 174.900 -0.095 0.000 1.130 290 G CA 1.252 46.334 45.100 -0.030 0.000 0.760 290 G HN 0.468 nan 8.290 nan 0.000 0.557 291 M N -1.470 118.060 119.600 -0.117 0.000 2.248 291 M HA 0.123 4.603 4.480 0.001 0.000 0.265 291 M C 2.357 178.291 176.300 -0.610 0.000 1.079 291 M CA 0.706 55.860 55.300 -0.242 0.000 1.150 291 M CB -0.201 32.355 32.600 -0.073 0.000 1.366 291 M HN 0.217 nan 8.290 nan 0.000 0.433 292 Y N 1.427 121.361 120.300 -0.610 0.000 2.224 292 Y HA -0.159 4.392 4.550 0.001 0.000 0.289 292 Y C 1.959 177.469 175.900 -0.649 0.000 1.146 292 Y CA 1.512 59.093 58.100 -0.864 0.000 1.182 292 Y CB -0.326 37.685 38.460 -0.749 0.000 0.983 292 Y HN 0.093 nan 8.280 nan 0.000 0.524 293 L N -0.160 120.916 121.223 -0.244 0.000 2.353 293 L HA -0.196 4.144 4.340 0.001 0.000 0.220 293 L C 2.020 178.742 176.870 -0.246 0.000 1.133 293 L CA 1.152 55.919 54.840 -0.123 0.000 0.798 293 L CB -0.381 41.689 42.059 0.018 0.000 0.922 293 L HN 0.301 nan 8.230 nan 0.000 0.445 294 E N -0.381 119.614 120.200 -0.342 0.000 2.208 294 E HA -0.145 4.205 4.350 0.001 0.000 0.193 294 E C 1.864 178.425 176.600 -0.065 0.000 0.988 294 E CA 0.806 57.119 56.400 -0.145 0.000 0.828 294 E CB -0.003 29.580 29.700 -0.196 0.000 0.763 294 E HN 0.419 nan 8.360 nan 0.000 0.478 295 F N 1.833 121.608 119.950 -0.291 0.000 2.451 295 F HA -0.095 4.433 4.527 0.001 0.000 0.299 295 F C 2.440 178.196 175.800 -0.073 0.000 1.101 295 F CA 0.723 58.508 58.000 -0.359 0.000 1.436 295 F CB -0.914 37.807 39.000 -0.465 0.000 1.074 295 F HN 0.095 nan 8.300 nan 0.000 0.553 296 Q N -0.200 119.530 119.800 -0.117 0.000 2.508 296 Q HA -0.174 4.166 4.340 0.001 0.000 0.214 296 Q C -0.494 175.452 176.000 -0.089 0.000 0.979 296 Q CA 0.966 56.633 55.803 -0.227 0.000 0.911 296 Q CB -0.500 28.000 28.738 -0.397 0.000 0.969 296 Q HN 0.312 nan 8.270 nan 0.000 0.504 297 Y N 1.368 121.932 120.300 0.439 0.000 2.376 297 Y HA 0.240 4.790 4.550 0.001 0.000 0.325 297 Y C 0.503 176.806 175.900 0.671 0.000 1.199 297 Y CA -1.247 57.142 58.100 0.481 0.000 1.206 297 Y CB 1.311 39.968 38.460 0.330 0.000 1.229 297 Y HN 0.066 nan 8.280 nan 0.000 0.480 298 S N 2.586 118.597 115.700 0.519 0.000 2.544 298 S HA -0.072 4.398 4.470 0.001 0.000 0.290 298 S C 0.646 175.237 174.600 -0.015 0.000 1.276 298 S CA -0.514 57.638 58.200 -0.080 0.000 1.075 298 S CB -0.366 62.745 63.200 -0.149 0.000 0.849 298 S HN 0.729 nan 8.310 nan 0.000 0.494 299 F N 2.786 122.440 119.950 -0.493 0.000 2.558 299 F HA 0.177 4.704 4.527 0.001 0.000 0.298 299 F C 1.453 177.083 175.800 -0.284 0.000 1.119 299 F CA 0.287 57.904 58.000 -0.637 0.000 1.451 299 F CB -0.494 37.915 39.000 -0.985 0.000 1.091 299 F HN 0.702 nan 8.300 nan 0.000 0.563 300 E N 0.519 120.261 120.200 -0.764 0.000 2.445 300 E HA -0.102 4.248 4.350 0.001 0.000 0.204 300 E C 0.822 177.155 176.600 -0.444 0.000 1.194 300 E CA 0.476 56.434 56.400 -0.737 0.000 0.950 300 E CB -0.309 29.164 29.700 -0.379 0.000 0.976 300 E HN 0.604 nan 8.360 nan 0.000 0.519 301 M N -1.172 118.216 119.600 -0.353 0.000 1.830 301 M HA 0.037 4.517 4.480 0.001 0.000 0.399 301 M C -0.159 176.101 176.300 -0.067 0.000 0.822 301 M CA -0.157 55.041 55.300 -0.171 0.000 1.183 301 M CB 0.697 33.238 32.600 -0.098 0.000 2.400 301 M HN 0.169 nan 8.290 nan 0.000 0.857 302 C N 2.712 122.020 119.300 0.013 0.000 2.067 302 C HA -0.036 4.425 4.460 0.001 0.000 0.408 302 C C 1.930 177.009 174.990 0.149 0.000 1.539 302 C CA 0.322 59.467 59.018 0.213 0.000 1.434 302 C CB -1.164 26.897 27.740 0.536 0.000 2.621 302 C HN 0.669 nan 8.230 nan 0.000 0.610 303 L N 4.700 125.989 121.223 0.110 0.000 2.217 303 L HA -0.058 4.282 4.340 0.001 0.000 0.211 303 L C 2.673 179.617 176.870 0.123 0.000 1.107 303 L CA 1.294 56.179 54.840 0.075 0.000 0.783 303 L CB -0.397 41.682 42.059 0.034 0.000 0.919 303 L HN 0.766 nan 8.230 nan 0.000 0.442 304 K N -0.744 119.769 120.400 0.187 0.000 2.147 304 K HA -0.160 4.160 4.320 0.001 0.000 0.205 304 K C 2.062 178.889 176.600 0.378 0.000 1.049 304 K CA 1.443 57.868 56.287 0.231 0.000 0.936 304 K CB -0.181 32.395 32.500 0.126 0.000 0.722 304 K HN 0.428 nan 8.250 nan 0.000 0.446 305 C N 0.500 120.044 119.300 0.406 0.000 2.564 305 C HA 0.092 4.553 4.460 0.001 0.000 0.281 305 C C 2.525 177.599 174.990 0.140 0.000 1.314 305 C CA -0.156 59.077 59.018 0.359 0.000 1.706 305 C CB -0.619 27.356 27.740 0.391 0.000 2.109 305 C HN 0.359 nan 8.230 nan 0.000 0.502 306 I N 1.295 121.921 120.570 0.092 0.000 2.151 306 I HA -0.252 3.918 4.170 0.001 0.000 0.243 306 I C 2.289 178.400 176.117 -0.010 0.000 1.080 306 I CA 1.693 63.000 61.300 0.011 0.000 1.339 306 I CB -0.510 37.485 38.000 -0.008 0.000 1.039 306 I HN 0.407 nan 8.210 nan 0.000 0.409 307 K N 0.810 121.224 120.400 0.023 0.000 2.487 307 K HA 0.001 4.322 4.320 0.001 0.000 0.192 307 K C -0.018 176.575 176.600 -0.012 0.000 1.027 307 K CA 0.080 56.371 56.287 0.008 0.000 1.054 307 K CB 0.210 32.729 32.500 0.032 0.000 0.824 307 K HN 0.119 nan 8.250 nan 0.000 0.510 308 K N 1.018 121.390 120.400 -0.047 0.000 3.278 308 K HA -0.230 4.090 4.320 0.001 0.000 0.270 308 K C 0.081 176.780 176.600 0.164 0.000 0.955 308 K CA 0.806 56.956 56.287 -0.227 0.000 0.723 308 K CB -1.607 30.538 32.500 -0.592 0.000 1.382 308 K HN 0.513 nan 8.250 nan 0.000 0.461 309 E N 0.340 120.712 120.200 0.286 0.000 2.047 309 E HA -0.127 4.223 4.350 0.001 0.000 0.191 309 E C 0.328 177.104 176.600 0.293 0.000 0.987 309 E CA 0.944 57.487 56.400 0.238 0.000 0.799 309 E CB 0.100 29.896 29.700 0.160 0.000 0.752 309 E HN 0.319 nan 8.360 nan 0.000 0.449 310 Q N -0.585 119.445 119.800 0.383 0.000 2.274 310 Q HA 0.186 4.526 4.340 0.001 0.000 0.268 310 Q C -2.223 173.765 176.000 -0.020 0.000 1.015 310 Q CA -1.899 54.033 55.803 0.216 0.000 0.775 310 Q CB 1.901 30.731 28.738 0.154 0.000 1.256 310 Q HN -0.077 nan 8.270 nan 0.000 0.442 311 P HA -0.180 nan 4.420 nan 0.000 0.218 311 P C 1.225 178.350 177.300 -0.293 0.000 1.148 311 P CA 1.464 64.043 63.100 -0.869 0.000 0.822 311 P CB 0.320 31.837 31.700 -0.306 0.000 0.784 312 S N -2.519 113.184 115.700 0.005 0.000 2.500 312 S HA -0.187 4.283 4.470 0.001 0.000 0.239 312 S C 1.798 176.660 174.600 0.436 0.000 0.989 312 S CA 1.249 59.562 58.200 0.189 0.000 0.951 312 S CB -1.048 62.212 63.200 0.100 0.000 0.759 312 S HN 0.284 nan 8.310 nan 0.000 0.523 313 H N 0.816 120.032 119.070 0.244 0.000 2.338 313 H HA 0.155 4.711 4.556 0.001 0.000 0.291 313 H C 1.591 177.153 175.328 0.389 0.000 0.989 313 H CA 0.664 56.970 56.048 0.430 0.000 1.281 313 H CB -0.600 29.349 29.762 0.312 0.000 1.484 313 H HN 0.442 nan 8.280 nan 0.000 0.576 314 Y N 0.818 121.293 120.300 0.292 0.000 2.680 314 Y HA 0.206 4.757 4.550 0.000 0.000 0.303 314 Y C 0.756 176.684 175.900 0.048 0.000 1.166 314 Y CA 0.253 58.444 58.100 0.152 0.000 1.344 314 Y CB -0.405 38.182 38.460 0.212 0.000 1.002 314 Y HN 0.113 nan 8.280 nan 0.000 0.537 315 K N -1.298 119.111 120.400 0.014 0.000 2.374 315 K HA 0.183 4.503 4.320 0.001 0.000 0.202 315 K C -0.411 175.839 176.600 -0.583 0.000 1.040 315 K CA 0.165 56.311 56.287 -0.236 0.000 1.085 315 K CB 0.289 32.539 32.500 -0.418 0.000 0.873 315 K HN 0.363 nan 8.250 nan 0.000 0.539 316 Y N -1.958 118.252 120.300 -0.150 0.000 2.515 316 Y HA 0.127 4.677 4.550 0.000 0.000 0.267 316 Y C 1.788 177.252 175.900 -0.726 0.000 1.058 316 Y CA -0.539 57.390 58.100 -0.285 0.000 1.231 316 Y CB -0.118 38.266 38.460 -0.128 0.000 1.350 316 Y HN 0.137 nan 8.280 nan 0.000 0.554 317 H N 0.943 119.535 119.070 -0.797 0.000 2.319 317 H HA -0.189 4.367 4.556 0.000 0.000 0.297 317 H C 2.085 177.102 175.328 -0.518 0.000 1.097 317 H CA 1.635 57.188 56.048 -0.826 0.000 1.285 317 H CB 0.427 29.961 29.762 -0.380 0.000 1.368 317 H HN 0.169 nan 8.280 nan 0.000 0.495 318 E N 1.104 120.982 120.200 -0.538 0.000 2.013 318 E HA -0.232 4.119 4.350 0.001 0.000 0.202 318 E C 2.283 178.579 176.600 -0.507 0.000 1.018 318 E CA 1.428 57.280 56.400 -0.914 0.000 0.834 318 E CB -0.373 28.731 29.700 -0.992 0.000 0.770 318 E HN 0.423 nan 8.360 nan 0.000 0.459 319 K N -0.426 119.719 120.400 -0.425 0.000 2.160 319 K HA -0.191 4.130 4.320 0.001 0.000 0.206 319 K C 1.762 178.081 176.600 -0.468 0.000 1.047 319 K CA 1.552 57.599 56.287 -0.401 0.000 0.930 319 K CB -0.109 32.152 32.500 -0.399 0.000 0.720 319 K HN 0.271 nan 8.250 nan 0.000 0.450 320 H N -1.677 117.227 119.070 -0.277 0.000 2.586 320 H HA -0.034 4.522 4.556 0.001 0.000 0.273 320 H C 1.166 176.403 175.328 -0.151 0.000 0.997 320 H CA 0.269 56.170 56.048 -0.246 0.000 1.177 320 H CB 0.136 29.602 29.762 -0.494 0.000 1.471 320 H HN 0.269 nan 8.280 nan 0.000 0.538 321 Y N 2.645 122.903 120.300 -0.071 0.000 1.979 321 Y HA -0.368 4.183 4.550 0.000 0.000 0.262 321 Y C 2.611 178.538 175.900 0.045 0.000 1.142 321 Y CA 2.158 60.287 58.100 0.048 0.000 1.096 321 Y CB -0.695 37.772 38.460 0.011 0.000 0.958 321 Y HN 0.135 nan 8.280 nan 0.000 0.484 322 A N 0.452 123.212 122.820 -0.100 0.000 1.882 322 A HA -0.440 3.880 4.320 0.001 0.000 0.220 322 A C 2.197 179.706 177.584 -0.124 0.000 1.253 322 A CA 2.897 54.853 52.037 -0.135 0.000 0.664 322 A CB -1.621 17.397 19.000 0.030 0.000 0.838 322 A HN 0.729 nan 8.150 nan 0.000 0.460 323 N N -0.472 118.229 118.700 0.001 0.000 2.244 323 N HA 0.012 4.752 4.740 0.001 0.000 0.183 323 N C 1.631 177.244 175.510 0.172 0.000 1.016 323 N CA 1.783 54.905 53.050 0.121 0.000 0.866 323 N CB -0.352 38.275 38.487 0.233 0.000 0.980 323 N HN 0.436 nan 8.380 nan 0.000 0.430 324 A N 0.000 122.843 122.820 0.038 0.000 1.968 324 A HA 0.169 4.490 4.320 0.001 0.000 0.217 324 A C 2.264 179.847 177.584 -0.001 0.000 1.169 324 A CA 1.479 53.502 52.037 -0.023 0.000 0.638 324 A CB -0.938 17.877 19.000 -0.307 0.000 0.812 324 A HN 0.398 nan 8.150 nan 0.000 0.446 325 A N 0.063 122.766 122.820 -0.195 0.000 1.930 325 A HA -0.028 4.293 4.320 0.001 0.000 0.217 325 A C 2.031 179.569 177.584 -0.077 0.000 1.175 325 A CA 1.444 53.336 52.037 -0.243 0.000 0.627 325 A CB -0.521 18.159 19.000 -0.533 0.000 0.815 325 A HN 0.502 nan 8.150 nan 0.000 0.443 326 I N -2.123 118.442 120.570 -0.009 0.000 2.500 326 I HA -0.125 4.045 4.170 0.001 0.000 0.252 326 I C 2.266 178.438 176.117 0.092 0.000 1.142 326 I CA 0.876 62.203 61.300 0.044 0.000 1.451 326 I CB -0.307 37.738 38.000 0.075 0.000 1.093 326 I HN 0.396 nan 8.210 nan 0.000 0.430 327 F N 2.385 122.342 119.950 0.012 0.000 2.102 327 F HA -0.201 4.326 4.527 0.001 0.000 0.298 327 F C 2.508 178.296 175.800 -0.019 0.000 1.105 327 F CA 1.503 59.520 58.000 0.027 0.000 1.239 327 F CB -0.309 38.781 39.000 0.150 0.000 0.991 327 F HN -0.003 nan 8.300 nan 0.000 0.474 328 A N -1.031 121.809 122.820 0.034 0.000 2.186 328 A HA -0.176 4.145 4.320 0.001 0.000 0.219 328 A C 1.611 179.109 177.584 -0.143 0.000 1.159 328 A CA 1.832 53.813 52.037 -0.094 0.000 0.680 328 A CB -0.750 18.218 19.000 -0.054 0.000 0.787 328 A HN 0.519 nan 8.150 nan 0.000 0.467 329 D N -0.886 119.440 120.400 -0.123 0.000 2.440 329 D HA 0.127 4.767 4.640 0.001 0.000 0.216 329 D C 0.177 176.408 176.300 -0.115 0.000 1.150 329 D CA 0.131 54.075 54.000 -0.095 0.000 0.832 329 D CB 0.369 41.142 40.800 -0.044 0.000 0.992 329 D HN 0.323 nan 8.370 nan 0.000 0.502 330 S N 0.213 115.789 115.700 -0.206 0.000 2.601 330 S HA 0.151 4.621 4.470 0.001 0.000 0.271 330 S C 1.025 175.513 174.600 -0.188 0.000 1.305 330 S CA -0.241 57.841 58.200 -0.195 0.000 1.022 330 S CB 1.342 64.351 63.200 -0.318 0.000 0.940 330 S HN -0.055 nan 8.310 nan 0.000 0.525 331 K N 1.784 122.119 120.400 -0.108 0.000 2.417 331 K HA 0.122 4.442 4.320 0.001 0.000 0.196 331 K C -0.259 176.287 176.600 -0.090 0.000 1.023 331 K CA 0.052 56.289 56.287 -0.085 0.000 1.122 331 K CB -0.117 32.361 32.500 -0.036 0.000 0.850 331 K HN 0.687 nan 8.250 nan 0.000 0.521 332 N N -0.315 118.303 118.700 -0.136 0.000 2.732 332 N HA -0.024 4.716 4.740 0.001 0.000 0.230 332 N C 0.187 175.551 175.510 -0.243 0.000 1.487 332 N CA -0.319 52.654 53.050 -0.128 0.000 0.765 332 N CB -0.059 38.412 38.487 -0.027 0.000 1.384 332 N HN -0.055 nan 8.380 nan 0.000 0.530 333 Q N 0.276 119.875 119.800 -0.336 0.000 2.079 333 Q HA -0.139 4.201 4.340 0.001 0.000 0.200 333 Q C 1.452 177.360 176.000 -0.154 0.000 0.974 333 Q CA 1.196 56.739 55.803 -0.434 0.000 0.840 333 Q CB 0.063 28.401 28.738 -0.668 0.000 0.898 333 Q HN 0.505 nan 8.270 nan 0.000 0.430 334 K N 0.987 121.318 120.400 -0.115 0.000 2.097 334 K HA -0.115 4.205 4.320 0.001 0.000 0.206 334 K C 1.966 178.511 176.600 -0.093 0.000 1.049 334 K CA 1.640 57.886 56.287 -0.067 0.000 0.933 334 K CB 0.001 32.473 32.500 -0.046 0.000 0.717 334 K HN 0.121 nan 8.250 nan 0.000 0.442 335 T N 1.202 115.684 114.554 -0.120 0.000 2.821 335 T HA -0.073 4.277 4.350 0.001 0.000 0.267 335 T C 1.744 176.291 174.700 -0.254 0.000 1.046 335 T CA 1.375 63.422 62.100 -0.089 0.000 1.139 335 T CB -0.126 68.750 68.868 0.013 0.000 0.871 335 T HN 0.185 nan 8.240 nan 0.000 0.454 336 I N 0.738 120.957 120.570 -0.585 0.000 2.179 336 I HA -0.180 3.990 4.170 0.001 0.000 0.242 336 I C 2.600 178.499 176.117 -0.363 0.000 1.088 336 I CA 0.903 61.640 61.300 -0.939 0.000 1.357 336 I CB -0.492 36.920 38.000 -0.980 0.000 1.051 336 I HN 0.305 nan 8.210 nan 0.000 0.409 337 C N 0.151 119.326 119.300 -0.208 0.000 2.422 337 C HA -0.140 4.321 4.460 0.001 0.000 0.279 337 C C 2.832 177.768 174.990 -0.090 0.000 1.305 337 C CA 0.498 59.432 59.018 -0.140 0.000 1.757 337 C CB -0.992 26.701 27.740 -0.078 0.000 1.962 337 C HN 0.521 nan 8.230 nan 0.000 0.499 338 Q N 0.498 120.258 119.800 -0.066 0.000 2.096 338 Q HA -0.231 4.109 4.340 0.001 0.000 0.204 338 Q C 2.131 178.134 176.000 0.007 0.000 0.982 338 Q CA 1.603 57.394 55.803 -0.020 0.000 0.850 338 Q CB -0.567 28.174 28.738 0.004 0.000 0.901 338 Q HN 0.769 nan 8.270 nan 0.000 0.422 339 Q N -0.741 119.081 119.800 0.038 0.000 2.172 339 Q HA -0.048 4.292 4.340 0.001 0.000 0.200 339 Q C 1.864 177.891 176.000 0.044 0.000 0.964 339 Q CA 1.082 56.941 55.803 0.093 0.000 0.855 339 Q CB 0.004 28.890 28.738 0.247 0.000 0.918 339 Q HN 0.357 nan 8.270 nan 0.000 0.444 340 A N -0.213 122.601 122.820 -0.010 0.000 1.877 340 A HA -0.151 4.170 4.320 0.001 0.000 0.216 340 A C 2.166 179.722 177.584 -0.048 0.000 1.186 340 A CA 1.594 53.603 52.037 -0.046 0.000 0.620 340 A CB -0.753 18.173 19.000 -0.123 0.000 0.822 340 A HN 0.295 nan 8.150 nan 0.000 0.443 341 V N 0.602 120.486 119.914 -0.050 0.000 2.307 341 V HA -0.216 3.904 4.120 0.001 0.000 0.245 341 V C 2.134 178.213 176.094 -0.025 0.000 1.045 341 V CA 2.196 64.468 62.300 -0.046 0.000 1.024 341 V CB -0.820 30.977 31.823 -0.044 0.000 0.651 341 V HN 0.502 nan 8.190 nan 0.000 0.449 342 D N -0.088 120.308 120.400 -0.007 0.000 2.190 342 D HA -0.155 4.486 4.640 0.001 0.000 0.200 342 D C 2.206 178.507 176.300 0.002 0.000 0.992 342 D CA 1.845 55.846 54.000 0.003 0.000 0.854 342 D CB -0.246 40.566 40.800 0.020 0.000 0.936 342 D HN 0.413 nan 8.370 nan 0.000 0.462 343 T N 0.267 114.822 114.554 0.003 0.000 2.857 343 T HA -0.056 4.294 4.350 0.001 0.000 0.266 343 T C 2.256 176.949 174.700 -0.011 0.000 1.048 343 T CA 0.413 62.515 62.100 0.002 0.000 1.139 343 T CB -0.090 68.783 68.868 0.009 0.000 0.874 343 T HN -0.013 nan 8.240 nan 0.000 0.455 344 V N 1.580 121.478 119.914 -0.026 0.000 2.427 344 V HA -0.076 4.044 4.120 0.001 0.000 0.248 344 V C 2.356 178.433 176.094 -0.028 0.000 1.051 344 V CA 1.409 63.687 62.300 -0.037 0.000 1.048 344 V CB -0.589 31.199 31.823 -0.059 0.000 0.666 344 V HN 0.449 nan 8.190 nan 0.000 0.456 345 L N -0.050 121.160 121.223 -0.022 0.000 2.217 345 L HA -0.014 4.327 4.340 0.001 0.000 0.211 345 L C 2.620 179.484 176.870 -0.010 0.000 1.107 345 L CA 1.102 55.932 54.840 -0.017 0.000 0.783 345 L CB -0.695 41.356 42.059 -0.013 0.000 0.919 345 L HN 0.324 nan 8.230 nan 0.000 0.442 346 A N 0.173 122.989 122.820 -0.006 0.000 1.969 346 A HA -0.202 4.119 4.320 0.001 0.000 0.218 346 A C 2.317 179.899 177.584 -0.004 0.000 1.169 346 A CA 1.667 53.703 52.037 -0.002 0.000 0.635 346 A CB -0.240 18.762 19.000 0.003 0.000 0.810 346 A HN 0.199 nan 8.150 nan 0.000 0.445 347 K N 0.325 120.721 120.400 -0.007 0.000 2.076 347 K HA 0.022 4.342 4.320 0.001 0.000 0.204 347 K C 1.765 178.359 176.600 -0.009 0.000 1.051 347 K CA 1.618 57.900 56.287 -0.007 0.000 0.949 347 K CB -0.273 32.221 32.500 -0.010 0.000 0.726 347 K HN 0.366 nan 8.250 nan 0.000 0.443 348 K N -0.219 120.173 120.400 -0.013 0.000 2.360 348 K HA -0.114 4.207 4.320 0.001 0.000 0.201 348 K C 1.942 178.536 176.600 -0.010 0.000 1.046 348 K CA 0.868 57.146 56.287 -0.014 0.000 0.945 348 K CB 0.022 32.511 32.500 -0.019 0.000 0.750 348 K HN -0.053 nan 8.250 nan 0.000 0.464 349 R N 0.414 120.909 120.500 -0.008 0.000 2.112 349 R HA 0.030 4.370 4.340 0.001 0.000 0.216 349 R C 1.685 177.983 176.300 -0.004 0.000 1.080 349 R CA 0.910 57.007 56.100 -0.005 0.000 0.996 349 R CB -0.479 29.820 30.300 -0.003 0.000 0.902 349 R HN -0.081 nan 8.270 nan 0.000 0.449 350 V N 1.444 121.356 119.914 -0.003 0.000 2.270 350 V HA -0.192 3.928 4.120 0.001 0.000 0.245 350 V C 1.433 177.525 176.094 -0.003 0.000 1.043 350 V CA 2.259 64.557 62.300 -0.003 0.000 1.014 350 V CB -0.439 31.383 31.823 -0.002 0.000 0.645 350 V HN 0.324 nan 8.190 nan 0.000 0.447 351 D N -0.327 120.070 120.400 -0.004 0.000 2.221 351 D HA -0.157 4.483 4.640 0.001 0.000 0.204 351 D C 2.306 178.604 176.300 -0.003 0.000 0.982 351 D CA 1.593 55.590 54.000 -0.004 0.000 0.857 351 D CB -0.194 40.602 40.800 -0.007 0.000 0.934 351 D HN 0.426 nan 8.370 nan 0.000 0.475 352 S N -0.359 115.339 115.700 -0.003 0.000 2.419 352 S HA -0.080 4.391 4.470 0.001 0.000 0.233 352 S C 1.856 176.455 174.600 -0.003 0.000 1.016 352 S CA 0.767 58.966 58.200 -0.001 0.000 0.974 352 S CB 0.050 63.248 63.200 -0.004 0.000 0.786 352 S HN 0.240 nan 8.310 nan 0.000 0.492 353 L N -0.527 120.694 121.223 -0.004 0.000 2.609 353 L HA 0.271 4.611 4.340 0.001 0.000 0.230 353 L C 2.452 179.319 176.870 -0.006 0.000 1.064 353 L CA 0.050 54.886 54.840 -0.005 0.000 0.873 353 L CB -0.324 41.732 42.059 -0.005 0.000 1.139 353 L HN 0.169 nan 8.230 nan 0.000 0.490 354 Q N 0.429 120.226 119.800 -0.005 0.000 2.339 354 Q HA 0.197 4.538 4.340 0.001 0.000 0.205 354 Q C 0.607 176.603 176.000 -0.006 0.000 0.925 354 Q CA 0.358 56.157 55.803 -0.005 0.000 0.898 354 Q CB 0.587 29.323 28.738 -0.004 0.000 1.013 354 Q HN 0.382 nan 8.270 nan 0.000 0.504 355 L N 2.241 123.462 121.223 -0.004 0.000 2.417 355 L HA 0.147 4.487 4.340 0.001 0.000 0.268 355 L C 0.771 177.639 176.870 -0.003 0.000 1.158 355 L CA -0.404 54.434 54.840 -0.004 0.000 0.819 355 L CB 0.838 42.895 42.059 -0.003 0.000 1.112 355 L HN 0.152 nan 8.230 nan 0.000 0.458 356 T N -0.929 113.621 114.554 -0.006 0.000 2.849 356 T HA 0.243 4.593 4.350 0.001 0.000 0.284 356 T C 1.150 175.858 174.700 0.012 0.000 1.004 356 T CA -0.629 61.465 62.100 -0.009 0.000 1.021 356 T CB 1.169 70.023 68.868 -0.022 0.000 1.013 356 T HN 0.534 nan 8.240 nan 0.000 0.527 357 R N 0.261 120.774 120.500 0.021 0.000 2.091 357 R HA -0.109 4.232 4.340 0.001 0.000 0.238 357 R C 2.492 178.857 176.300 0.109 0.000 1.136 357 R CA 1.812 57.977 56.100 0.109 0.000 0.959 357 R CB -0.353 29.980 30.300 0.055 0.000 0.856 357 R HN 0.870 nan 8.270 nan 0.000 0.437 358 E N 0.874 121.089 120.200 0.025 0.000 2.118 358 E HA -0.237 4.114 4.350 0.001 0.000 0.195 358 E C 1.930 178.496 176.600 -0.057 0.000 0.992 358 E CA 1.262 57.651 56.400 -0.019 0.000 0.804 358 E CB 0.172 29.860 29.700 -0.020 0.000 0.741 358 E HN 0.411 nan 8.360 nan 0.000 0.458 359 Q N -0.363 119.418 119.800 -0.032 0.000 2.079 359 Q HA -0.140 4.201 4.340 0.001 0.000 0.200 359 Q C 2.264 178.222 176.000 -0.070 0.000 0.974 359 Q CA 1.339 57.119 55.803 -0.038 0.000 0.840 359 Q CB -0.092 28.635 28.738 -0.017 0.000 0.898 359 Q HN 0.375 nan 8.270 nan 0.000 0.430 360 M N 0.446 120.012 119.600 -0.056 0.000 2.080 360 M HA -0.208 4.272 4.480 0.001 0.000 0.260 360 M C 2.242 178.368 176.300 -0.290 0.000 1.068 360 M CA 1.424 56.663 55.300 -0.101 0.000 1.109 360 M CB -0.298 32.318 32.600 0.027 0.000 1.342 360 M HN 0.262 nan 8.290 nan 0.000 0.405 361 L N -0.365 120.624 121.223 -0.390 0.000 2.046 361 L HA -0.225 4.115 4.340 0.001 0.000 0.208 361 L C 2.315 178.857 176.870 -0.547 0.000 1.077 361 L CA 1.733 56.185 54.840 -0.646 0.000 0.747 361 L CB -0.661 41.042 42.059 -0.593 0.000 0.896 361 L HN 0.370 nan 8.230 nan 0.000 0.432 362 T N -0.291 114.074 114.554 -0.314 0.000 2.788 362 T HA -0.142 4.208 4.350 0.001 0.000 0.268 362 T C 1.627 176.318 174.700 -0.016 0.000 1.044 362 T CA 1.276 63.300 62.100 -0.126 0.000 1.139 362 T CB -0.214 68.643 68.868 -0.018 0.000 0.867 362 T HN 0.342 nan 8.240 nan 0.000 0.454 363 N N 0.936 119.599 118.700 -0.061 0.000 2.120 363 N HA -0.061 4.679 4.740 0.001 0.000 0.188 363 N C 2.021 177.528 175.510 -0.004 0.000 1.024 363 N CA 0.908 53.946 53.050 -0.021 0.000 0.852 363 N CB -0.326 38.136 38.487 -0.042 0.000 1.003 363 N HN 0.208 nan 8.380 nan 0.000 0.424 364 R N 0.768 121.230 120.500 -0.064 0.000 2.080 364 R HA -0.049 4.292 4.340 0.001 0.000 0.236 364 R C 1.898 178.300 176.300 0.171 0.000 1.137 364 R CA 1.221 57.313 56.100 -0.014 0.000 0.943 364 R CB -1.053 29.166 30.300 -0.135 0.000 0.846 364 R HN 0.058 nan 8.270 nan 0.000 0.431 365 F N 1.438 121.356 119.950 -0.053 0.000 2.065 365 F HA -0.211 4.316 4.527 0.001 0.000 0.298 365 F C 2.178 177.974 175.800 -0.008 0.000 1.112 365 F CA 1.485 59.481 58.000 -0.008 0.000 1.212 365 F CB -1.198 37.833 39.000 0.051 0.000 0.975 365 F HN 0.181 nan 8.300 nan 0.000 0.476 366 N N 0.319 119.141 118.700 0.203 0.000 2.137 366 N HA -0.185 4.555 4.740 0.001 0.000 0.190 366 N C 1.515 177.067 175.510 0.071 0.000 1.017 366 N CA 1.508 54.626 53.050 0.113 0.000 0.859 366 N CB -0.420 38.121 38.487 0.091 0.000 1.002 366 N HN 0.355 nan 8.380 nan 0.000 0.428 367 D N 0.718 121.153 120.400 0.059 0.000 2.149 367 D HA -0.026 4.614 4.640 0.001 0.000 0.201 367 D C 2.107 178.412 176.300 0.009 0.000 0.972 367 D CA 0.335 54.352 54.000 0.028 0.000 0.835 367 D CB 0.082 40.890 40.800 0.013 0.000 0.966 367 D HN 0.255 nan 8.370 nan 0.000 0.476 368 L N 0.527 121.754 121.223 0.006 0.000 2.217 368 L HA -0.072 4.268 4.340 0.001 0.000 0.211 368 L C 2.478 179.290 176.870 -0.097 0.000 1.107 368 L CA 0.348 55.157 54.840 -0.052 0.000 0.783 368 L CB -0.106 41.912 42.059 -0.068 0.000 0.919 368 L HN 0.027 nan 8.230 nan 0.000 0.442 369 L N -0.787 120.396 121.223 -0.067 0.000 2.109 369 L HA -0.174 4.166 4.340 0.001 0.000 0.207 369 L C 2.144 179.057 176.870 0.070 0.000 1.086 369 L CA 0.851 55.661 54.840 -0.050 0.000 0.760 369 L CB -0.485 41.585 42.059 0.018 0.000 0.910 369 L HN 0.277 nan 8.230 nan 0.000 0.437 370 D N 0.146 120.581 120.400 0.058 0.000 2.117 370 D HA -0.167 4.473 4.640 0.001 0.000 0.197 370 D C 2.281 178.605 176.300 0.040 0.000 0.987 370 D CA 1.081 55.123 54.000 0.071 0.000 0.829 370 D CB -0.069 40.761 40.800 0.050 0.000 0.961 370 D HN 0.234 nan 8.370 nan 0.000 0.460 371 R N -0.159 120.332 120.500 -0.014 0.000 2.096 371 R HA -0.021 4.319 4.340 0.001 0.000 0.235 371 R C 2.432 178.655 176.300 -0.127 0.000 1.127 371 R CA 0.959 57.016 56.100 -0.070 0.000 0.968 371 R CB -0.114 30.127 30.300 -0.099 0.000 0.861 371 R HN 0.214 nan 8.270 nan 0.000 0.440 372 M N 0.010 119.549 119.600 -0.102 0.000 2.200 372 M HA -0.122 4.358 4.480 0.001 0.000 0.265 372 M C 1.370 177.825 176.300 0.258 0.000 1.066 372 M CA 1.245 56.494 55.300 -0.085 0.000 1.127 372 M CB -0.010 32.459 32.600 -0.218 0.000 1.379 372 M HN 0.009 nan 8.290 nan 0.000 0.420 373 D N 0.762 121.366 120.400 0.341 0.000 2.149 373 D HA -0.135 4.505 4.640 0.001 0.000 0.198 373 D C 1.885 178.294 176.300 0.181 0.000 0.990 373 D CA 1.432 55.642 54.000 0.350 0.000 0.839 373 D CB -0.120 40.823 40.800 0.239 0.000 0.948 373 D HN 0.401 nan 8.370 nan 0.000 0.460 374 I N 0.217 120.837 120.570 0.082 0.000 2.277 374 I HA -0.173 3.998 4.170 0.001 0.000 0.243 374 I C 2.557 178.643 176.117 -0.053 0.000 1.094 374 I CA 0.419 61.743 61.300 0.040 0.000 1.393 374 I CB -0.164 37.855 38.000 0.031 0.000 1.078 374 I HN -0.098 nan 8.210 nan 0.000 0.417 375 M N 0.293 119.751 119.600 -0.236 0.000 2.088 375 M HA -0.233 4.248 4.480 0.001 0.000 0.256 375 M C 1.275 177.304 176.300 -0.452 0.000 1.071 375 M CA 2.192 57.181 55.300 -0.518 0.000 1.097 375 M CB -0.394 31.524 32.600 -1.138 0.000 1.315 375 M HN 0.114 nan 8.290 nan 0.000 0.406 376 F N -0.198 119.788 119.950 0.060 0.000 2.668 376 F HA 0.363 4.891 4.527 0.001 0.000 0.297 376 F C 1.279 177.125 175.800 0.077 0.000 1.124 376 F CA -0.641 57.416 58.000 0.096 0.000 1.353 376 F CB -1.076 38.040 39.000 0.193 0.000 0.992 376 F HN -0.061 nan 8.300 nan 0.000 0.524 377 G N -0.077 108.820 108.800 0.162 0.000 2.568 377 G HA2 0.317 4.278 3.960 0.001 0.000 0.293 377 G HA3 0.317 4.278 3.960 0.001 0.000 0.293 377 G C 0.965 175.912 174.900 0.077 0.000 1.347 377 G CA 0.096 45.260 45.100 0.107 0.000 1.039 377 G HN 0.186 nan 8.290 nan 0.000 0.523 378 S N -1.129 114.600 115.700 0.048 0.000 2.365 378 S HA -0.155 4.316 4.470 0.001 0.000 0.225 378 S C 1.504 176.121 174.600 0.028 0.000 1.039 378 S CA 1.904 60.120 58.200 0.027 0.000 1.033 378 S CB -0.794 62.408 63.200 0.004 0.000 0.887 378 S HN 1.172 nan 8.310 nan 0.000 0.447 379 T N -0.711 113.865 114.554 0.035 0.000 3.355 379 T HA 0.707 5.057 4.350 0.001 0.000 0.376 379 T C -0.089 174.650 174.700 0.066 0.000 1.683 379 T CA -0.175 61.950 62.100 0.040 0.000 1.269 379 T CB 0.350 69.231 68.868 0.022 0.000 1.158 379 T HN 0.654 nan 8.240 nan 0.000 0.703 380 G N 0.406 109.237 108.800 0.052 0.000 2.646 380 G HA2 0.502 4.463 3.960 0.001 0.000 0.291 380 G HA3 0.502 4.463 3.960 0.001 0.000 0.291 380 G C 0.234 175.156 174.900 0.036 0.000 1.445 380 G CA -0.281 44.839 45.100 0.033 0.000 0.814 380 G HN 0.505 nan 8.290 nan 0.000 0.495 381 S N -0.422 115.291 115.700 0.022 0.000 2.502 381 S HA 0.484 4.955 4.470 0.001 0.000 0.228 381 S C 1.569 176.222 174.600 0.087 0.000 1.061 381 S CA 1.127 59.358 58.200 0.053 0.000 0.935 381 S CB -0.284 62.947 63.200 0.053 0.000 0.809 381 S HN 2.047 nan 8.310 nan 0.000 0.510 382 A N 2.405 125.247 122.820 0.036 0.000 2.622 382 A HA 0.103 4.424 4.320 0.001 0.000 0.235 382 A C 0.111 177.918 177.584 0.372 0.000 1.013 382 A CA 0.674 52.785 52.037 0.124 0.000 0.765 382 A CB -0.308 18.397 19.000 -0.492 0.000 0.921 382 A HN 0.464 nan 8.150 nan 0.000 0.506 383 D N 2.679 123.387 120.400 0.515 0.000 2.485 383 D HA 0.218 4.859 4.640 0.001 0.000 0.229 383 D C 1.004 177.636 176.300 0.553 0.000 1.101 383 D CA -0.402 53.844 54.000 0.410 0.000 0.906 383 D CB 0.307 41.234 40.800 0.212 0.000 1.019 383 D HN 0.491 nan 8.370 nan 0.000 0.516 384 I N 2.494 123.325 120.570 0.435 0.000 2.381 384 I HA -0.247 3.923 4.170 0.001 0.000 0.255 384 I C 1.980 178.231 176.117 0.223 0.000 1.140 384 I CA 1.227 62.590 61.300 0.106 0.000 1.404 384 I CB 0.249 38.110 38.000 -0.232 0.000 1.075 384 I HN 0.484 nan 8.210 nan 0.000 0.433 385 E N 0.571 120.944 120.200 0.289 0.000 2.106 385 E HA -0.268 4.082 4.350 0.001 0.000 0.192 385 E C 1.877 178.528 176.600 0.085 0.000 0.984 385 E CA 1.248 57.810 56.400 0.269 0.000 0.806 385 E CB -0.006 29.828 29.700 0.224 0.000 0.750 385 E HN 0.595 nan 8.360 nan 0.000 0.458 386 E N -0.863 119.360 120.200 0.037 0.000 2.274 386 E HA -0.136 4.214 4.350 0.001 0.000 0.194 386 E C 1.376 177.986 176.600 0.016 0.000 0.996 386 E CA 0.634 56.953 56.400 -0.135 0.000 0.840 386 E CB -0.014 29.465 29.700 -0.367 0.000 0.772 386 E HN 0.416 nan 8.360 nan 0.000 0.491 387 W N -0.309 121.038 121.300 0.078 0.000 2.658 387 W HA 0.038 4.698 4.660 0.000 0.000 0.263 387 W C 1.973 178.466 176.519 -0.044 0.000 1.274 387 W CA 0.240 57.632 57.345 0.079 0.000 1.343 387 W CB 0.153 29.696 29.460 0.139 0.000 1.106 387 W HN 0.054 nan 8.180 nan 0.000 0.615 388 M N -0.442 119.150 119.600 -0.013 0.000 2.388 388 M HA 0.106 4.587 4.480 0.001 0.000 0.265 388 M C 2.133 178.413 176.300 -0.034 0.000 1.088 388 M CA 1.156 56.312 55.300 -0.240 0.000 1.134 388 M CB -1.472 30.651 32.600 -0.796 0.000 1.384 388 M HN 0.049 nan 8.290 nan 0.000 0.447 389 A N 0.091 122.943 122.820 0.055 0.000 1.969 389 A HA 0.040 4.361 4.320 0.001 0.000 0.218 389 A C 2.336 180.034 177.584 0.190 0.000 1.169 389 A CA 1.772 53.905 52.037 0.160 0.000 0.635 389 A CB -1.225 17.961 19.000 0.309 0.000 0.810 389 A HN 0.485 nan 8.150 nan 0.000 0.445 390 G N -0.507 108.380 108.800 0.146 0.000 2.402 390 G HA2 -0.089 3.871 3.960 0.001 0.000 0.216 390 G HA3 -0.089 3.871 3.960 0.001 0.000 0.216 390 G C 1.490 176.536 174.900 0.243 0.000 1.162 390 G CA 1.198 46.374 45.100 0.127 0.000 0.777 390 G HN 0.297 nan 8.290 nan 0.000 0.539 391 V N 1.578 121.627 119.914 0.225 0.000 2.295 391 V HA -0.125 3.996 4.120 0.001 0.000 0.246 391 V C 3.334 179.655 176.094 0.378 0.000 1.049 391 V CA 1.985 64.459 62.300 0.291 0.000 1.024 391 V CB -0.876 31.066 31.823 0.197 0.000 0.648 391 V HN 0.470 nan 8.190 nan 0.000 0.447 392 A N -0.942 122.067 122.820 0.316 0.000 1.883 392 A HA -0.308 4.012 4.320 0.001 0.000 0.217 392 A C 1.984 179.689 177.584 0.202 0.000 1.186 392 A CA 2.192 54.331 52.037 0.170 0.000 0.624 392 A CB -1.016 17.964 19.000 -0.034 0.000 0.822 392 A HN 0.730 nan 8.150 nan 0.000 0.444 393 W N 0.349 121.696 121.300 0.078 0.000 2.358 393 W HA -0.113 4.548 4.660 0.001 0.000 0.303 393 W C 1.812 178.386 176.519 0.091 0.000 1.208 393 W CA 1.774 59.155 57.345 0.060 0.000 1.274 393 W CB -0.198 29.264 29.460 0.004 0.000 1.138 393 W HN 0.260 nan 8.180 nan 0.000 0.515 394 L N -0.833 120.607 121.223 0.363 0.000 2.141 394 L HA -0.232 4.108 4.340 0.001 0.000 0.209 394 L C 2.425 179.338 176.870 0.072 0.000 1.094 394 L CA 1.161 56.137 54.840 0.227 0.000 0.763 394 L CB -0.932 41.312 42.059 0.309 0.000 0.908 394 L HN 0.076 nan 8.230 nan 0.000 0.437 395 H N -1.524 117.595 119.070 0.081 0.000 2.553 395 H HA 0.007 4.564 4.556 0.001 0.000 0.269 395 H C 1.234 176.546 175.328 -0.026 0.000 1.011 395 H CA 0.474 56.559 56.048 0.062 0.000 1.150 395 H CB 0.358 30.258 29.762 0.230 0.000 1.339 395 H HN 0.362 nan 8.280 nan 0.000 0.604 396 C N -0.453 118.807 119.300 -0.066 0.000 3.392 396 C HA 0.076 4.537 4.460 0.001 0.000 0.301 396 C C 2.332 177.169 174.990 -0.255 0.000 1.354 396 C CA -0.392 58.548 59.018 -0.130 0.000 1.732 396 C CB -0.408 27.237 27.740 -0.158 0.000 2.269 396 C HN 0.427 nan 8.230 nan 0.000 0.673 397 L N 0.111 121.115 121.223 -0.365 0.000 2.179 397 L HA 0.301 4.641 4.340 0.001 0.000 0.208 397 L C 0.151 176.893 176.870 -0.212 0.000 1.096 397 L CA 2.074 56.695 54.840 -0.365 0.000 0.779 397 L CB 0.008 41.873 42.059 -0.324 0.000 0.922 397 L HN 0.128 nan 8.230 nan 0.000 0.443 398 L N -1.037 120.065 121.223 -0.200 0.000 2.434 398 L HA 0.562 4.902 4.340 0.001 0.000 0.260 398 L C -2.467 174.276 176.870 -0.212 0.000 0.983 398 L CA -1.811 52.898 54.840 -0.218 0.000 0.820 398 L CB 1.634 43.561 42.059 -0.220 0.000 1.361 398 L HN -0.204 nan 8.230 nan 0.000 0.410 399 P HA 0.254 nan 4.420 nan 0.000 0.271 399 P C -0.804 176.397 177.300 -0.165 0.000 1.216 399 P CA -0.186 62.826 63.100 -0.146 0.000 0.771 399 P CB 0.333 31.962 31.700 -0.117 0.000 0.864 400 K N 0.768 121.075 120.400 -0.155 0.000 3.012 400 K HA -0.265 4.055 4.320 0.001 0.000 0.259 400 K C 0.991 177.448 176.600 -0.238 0.000 0.989 400 K CA 0.176 56.376 56.287 -0.145 0.000 0.728 400 K CB -1.318 31.148 32.500 -0.056 0.000 1.260 400 K HN 0.368 nan 8.250 nan 0.000 0.480 401 M N 2.094 121.426 119.600 -0.446 0.000 2.116 401 M HA -0.244 4.237 4.480 0.001 0.000 0.255 401 M C 1.804 177.968 176.300 -0.228 0.000 1.075 401 M CA 2.581 57.661 55.300 -0.365 0.000 1.087 401 M CB -0.294 32.018 32.600 -0.480 0.000 1.340 401 M HN 0.413 nan 8.290 nan 0.000 0.402 402 D N -1.975 118.229 120.400 -0.326 0.000 2.264 402 D HA -0.100 4.541 4.640 0.001 0.000 0.208 402 D C 1.381 177.704 176.300 0.037 0.000 0.966 402 D CA 1.585 55.526 54.000 -0.099 0.000 0.864 402 D CB -0.374 40.270 40.800 -0.261 0.000 0.933 402 D HN 0.467 nan 8.370 nan 0.000 0.499 403 S N 0.215 115.930 115.700 0.025 0.000 2.414 403 S HA -0.020 4.451 4.470 0.001 0.000 0.227 403 S C 2.325 177.050 174.600 0.209 0.000 1.022 403 S CA 0.270 58.550 58.200 0.133 0.000 0.958 403 S CB 0.057 63.307 63.200 0.084 0.000 0.797 403 S HN 0.157 nan 8.310 nan 0.000 0.493 404 V N 1.794 121.799 119.914 0.152 0.000 2.343 404 V HA -0.131 3.990 4.120 0.001 0.000 0.247 404 V C 2.304 178.614 176.094 0.360 0.000 1.051 404 V CA 1.427 63.883 62.300 0.260 0.000 1.036 404 V CB -0.696 31.226 31.823 0.165 0.000 0.654 404 V HN 0.355 nan 8.190 nan 0.000 0.451 405 V N -0.982 119.088 119.914 0.260 0.000 2.453 405 V HA -0.238 3.882 4.120 0.001 0.000 0.247 405 V C 2.184 178.458 176.094 0.300 0.000 1.048 405 V CA 2.110 64.575 62.300 0.276 0.000 1.049 405 V CB -0.786 31.172 31.823 0.225 0.000 0.672 405 V HN 0.664 nan 8.190 nan 0.000 0.457 406 Y N 1.480 121.867 120.300 0.145 0.000 2.163 406 Y HA -0.201 4.350 4.550 0.001 0.000 0.288 406 Y C 2.336 178.288 175.900 0.086 0.000 1.136 406 Y CA 1.795 59.948 58.100 0.089 0.000 1.147 406 Y CB -0.450 38.039 38.460 0.048 0.000 0.987 406 Y HN 0.293 nan 8.280 nan 0.000 0.509 407 D N -0.008 120.445 120.400 0.089 0.000 2.092 407 D HA -0.248 4.392 4.640 0.001 0.000 0.193 407 D C 2.099 178.420 176.300 0.034 0.000 0.994 407 D CA 1.824 55.849 54.000 0.042 0.000 0.828 407 D CB -0.915 40.082 40.800 0.329 0.000 0.963 407 D HN 0.422 nan 8.370 nan 0.000 0.450 408 F N 1.584 121.498 119.950 -0.059 0.000 2.120 408 F HA -0.193 4.335 4.527 0.001 0.000 0.300 408 F C 2.267 177.839 175.800 -0.379 0.000 1.095 408 F CA 1.192 58.836 58.000 -0.592 0.000 1.249 408 F CB -0.446 38.125 39.000 -0.716 0.000 0.995 408 F HN -0.094 nan 8.300 nan 0.000 0.480 409 L N 0.597 121.664 121.223 -0.261 0.000 2.046 409 L HA -0.266 4.075 4.340 0.001 0.000 0.208 409 L C 2.646 179.313 176.870 -0.338 0.000 1.077 409 L CA 2.077 56.760 54.840 -0.262 0.000 0.747 409 L CB -0.861 41.180 42.059 -0.031 0.000 0.896 409 L HN 0.252 nan 8.230 nan 0.000 0.432 410 K N -0.663 119.476 120.400 -0.434 0.000 2.097 410 K HA -0.192 4.128 4.320 0.001 0.000 0.205 410 K C 2.315 178.624 176.600 -0.486 0.000 1.050 410 K CA 1.584 57.560 56.287 -0.519 0.000 0.938 410 K CB -0.922 31.071 32.500 -0.844 0.000 0.718 410 K HN 0.246 nan 8.250 nan 0.000 0.442 411 C N 1.306 120.337 119.300 -0.447 0.000 2.413 411 C HA -0.066 4.394 4.460 0.001 0.000 0.277 411 C C 2.766 177.522 174.990 -0.390 0.000 1.228 411 C CA 0.884 59.699 59.018 -0.338 0.000 1.731 411 C CB -0.692 26.886 27.740 -0.269 0.000 2.042 411 C HN 0.570 nan 8.230 nan 0.000 0.468 412 M N 0.211 119.431 119.600 -0.634 0.000 2.159 412 M HA -0.076 4.405 4.480 0.001 0.000 0.263 412 M C 2.102 178.153 176.300 -0.415 0.000 1.063 412 M CA 1.442 56.363 55.300 -0.632 0.000 1.110 412 M CB -1.525 30.626 32.600 -0.747 0.000 1.374 412 M HN 0.328 nan 8.290 nan 0.000 0.411 413 V N -1.244 118.572 119.914 -0.163 0.000 2.407 413 V HA -0.220 3.900 4.120 0.001 0.000 0.245 413 V C 2.154 178.279 176.094 0.052 0.000 1.041 413 V CA 1.225 63.527 62.300 0.003 0.000 1.040 413 V CB -0.726 31.171 31.823 0.124 0.000 0.671 413 V HN 0.236 nan 8.190 nan 0.000 0.455 414 Y N 0.162 120.362 120.300 -0.166 0.000 2.333 414 Y HA -0.062 4.488 4.550 0.001 0.000 0.290 414 Y C 1.511 177.335 175.900 -0.127 0.000 1.144 414 Y CA 0.483 58.511 58.100 -0.120 0.000 1.228 414 Y CB -1.138 37.263 38.460 -0.098 0.000 0.985 414 Y HN 0.432 nan 8.280 nan 0.000 0.542 415 N N 0.871 119.560 118.700 -0.019 0.000 2.666 415 N HA -0.230 4.511 4.740 0.001 0.000 0.274 415 N C -0.951 174.547 175.510 -0.019 0.000 1.043 415 N CA -0.252 52.746 53.050 -0.086 0.000 0.782 415 N CB -0.933 37.461 38.487 -0.154 0.000 0.912 415 N HN 0.232 nan 8.380 nan 0.000 0.556 416 I N 2.545 123.128 120.570 0.023 0.000 2.331 416 I HA 0.291 4.461 4.170 0.001 0.000 0.292 416 I C -1.721 174.423 176.117 0.045 0.000 0.998 416 I CA -2.064 59.261 61.300 0.041 0.000 1.267 416 I CB 1.373 39.415 38.000 0.070 0.000 1.386 416 I HN 0.170 nan 8.210 nan 0.000 0.476 417 P HA -0.100 nan 4.420 nan 0.000 0.261 417 P C -0.313 177.018 177.300 0.052 0.000 1.173 417 P CA 0.325 63.450 63.100 0.042 0.000 0.760 417 P CB 0.335 32.049 31.700 0.024 0.000 0.783 418 K N 0.807 121.245 120.400 0.063 0.000 3.341 418 K HA -0.192 4.129 4.320 0.001 0.000 0.305 418 K C 0.075 176.729 176.600 0.089 0.000 1.270 418 K CA 1.152 57.474 56.287 0.059 0.000 0.897 418 K CB -1.253 31.266 32.500 0.032 0.000 1.264 418 K HN 0.593 nan 8.250 nan 0.000 0.468 419 K N -0.101 120.368 120.400 0.115 0.000 3.257 419 K HA 0.165 4.485 4.320 0.001 0.000 0.196 419 K C 0.259 176.953 176.600 0.156 0.000 1.089 419 K CA -0.265 56.107 56.287 0.141 0.000 0.959 419 K CB 0.667 33.229 32.500 0.103 0.000 0.719 419 K HN 0.112 nan 8.250 nan 0.000 0.446 420 R N -0.366 120.248 120.500 0.190 0.000 2.476 420 R HA 0.200 4.540 4.340 0.001 0.000 0.276 420 R C -0.274 176.022 176.300 -0.007 0.000 0.941 420 R CA -0.053 56.092 56.100 0.076 0.000 1.088 420 R CB 0.465 30.809 30.300 0.073 0.000 1.216 420 R HN -0.002 nan 8.270 nan 0.000 0.533 421 Y N -0.386 120.079 120.300 0.274 0.000 2.446 421 Y HA 0.355 4.906 4.550 0.001 0.000 0.345 421 Y C -0.619 175.759 175.900 0.796 0.000 0.984 421 Y CA -1.119 57.241 58.100 0.433 0.000 1.058 421 Y CB 1.390 40.030 38.460 0.300 0.000 1.220 421 Y HN -0.114 nan 8.280 nan 0.000 0.455 422 W N 4.013 125.610 121.300 0.495 0.000 2.689 422 W HA 0.623 5.283 4.660 0.001 0.000 0.340 422 W C -1.382 175.358 176.519 0.369 0.000 1.060 422 W CA -1.314 56.303 57.345 0.454 0.000 1.218 422 W CB 1.586 31.310 29.460 0.440 0.000 1.410 422 W HN 0.240 nan 8.180 nan 0.000 0.528 423 L N 4.214 125.684 121.223 0.411 0.000 2.319 423 L HA 0.578 4.918 4.340 0.001 0.000 0.281 423 L C -1.566 175.556 176.870 0.420 0.000 1.005 423 L CA -0.457 54.391 54.840 0.014 0.000 0.828 423 L CB 0.192 41.805 42.059 -0.742 0.000 1.227 423 L HN 0.067 nan 8.230 nan 0.000 0.415 424 F N 4.544 124.572 119.950 0.130 0.000 2.391 424 F HA 0.526 5.053 4.527 0.001 0.000 0.359 424 F C 0.431 176.327 175.800 0.161 0.000 1.122 424 F CA -0.827 57.332 58.000 0.265 0.000 1.120 424 F CB 0.958 40.081 39.000 0.205 0.000 1.142 424 F HN 0.411 nan 8.300 nan 0.000 0.483 425 K N 1.274 121.895 120.400 0.369 0.000 2.203 425 K HA 0.839 5.160 4.320 0.001 0.000 0.251 425 K C -0.171 176.576 176.600 0.245 0.000 0.944 425 K CA -0.805 55.609 56.287 0.212 0.000 0.829 425 K CB 2.410 34.971 32.500 0.102 0.000 1.125 425 K HN 0.855 nan 8.250 nan 0.000 0.430 426 G N 2.429 111.314 108.800 0.142 0.000 2.358 426 G HA2 0.129 4.089 3.960 0.001 0.000 0.303 426 G HA3 0.129 4.089 3.960 0.001 0.000 0.303 426 G C -3.299 171.630 174.900 0.048 0.000 1.537 426 G CA -0.991 44.178 45.100 0.115 0.000 0.928 426 G HN 0.286 nan 8.290 nan 0.000 0.656 427 P HA 0.368 nan 4.420 nan 0.000 0.282 427 P C 0.444 177.744 177.300 -0.001 0.000 1.286 427 P CA -0.668 62.428 63.100 -0.006 0.000 0.777 427 P CB 0.625 32.316 31.700 -0.015 0.000 1.184 428 I N 0.354 120.919 120.570 -0.009 0.000 2.662 428 I HA 0.055 4.226 4.170 0.001 0.000 0.291 428 I C -0.188 175.922 176.117 -0.012 0.000 1.046 428 I CA 0.139 61.433 61.300 -0.009 0.000 1.361 428 I CB 0.076 38.071 38.000 -0.008 0.000 1.429 428 I HN 0.407 nan 8.210 nan 0.000 0.558 429 D N 4.043 124.434 120.400 -0.015 0.000 2.699 429 D HA -0.153 4.487 4.640 0.001 0.000 0.239 429 D C 0.729 177.030 176.300 0.001 0.000 1.136 429 D CA 1.174 55.167 54.000 -0.012 0.000 0.668 429 D CB -0.983 39.806 40.800 -0.018 0.000 1.060 429 D HN 0.711 nan 8.370 nan 0.000 0.429 430 S N -2.236 113.469 115.700 0.007 0.000 2.549 430 S HA 0.461 4.931 4.470 0.001 0.000 0.225 430 S C 1.643 176.293 174.600 0.083 0.000 1.039 430 S CA 0.861 59.090 58.200 0.049 0.000 0.942 430 S CB 1.757 65.008 63.200 0.085 0.000 0.881 430 S HN 0.874 nan 8.310 nan 0.000 0.503 431 G N 2.670 111.461 108.800 -0.015 0.000 2.253 431 G HA2 -0.290 3.670 3.960 0.001 0.000 0.209 431 G HA3 -0.290 3.670 3.960 0.001 0.000 0.209 431 G C 0.891 175.541 174.900 -0.417 0.000 0.997 431 G CA 0.188 45.266 45.100 -0.037 0.000 0.640 431 G HN 0.601 nan 8.290 nan 0.000 0.496 432 K N 0.137 119.986 120.400 -0.919 0.000 2.097 432 K HA 0.002 4.322 4.320 0.001 0.000 0.206 432 K C 2.137 178.570 176.600 -0.278 0.000 1.049 432 K CA 1.889 57.516 56.287 -1.101 0.000 0.933 432 K CB -0.629 31.345 32.500 -0.876 0.000 0.717 432 K HN 0.259 nan 8.250 nan 0.000 0.442 433 T N 1.347 115.795 114.554 -0.175 0.000 2.737 433 T HA -0.107 4.243 4.350 0.001 0.000 0.265 433 T C 1.937 176.615 174.700 -0.038 0.000 1.038 433 T CA 1.943 64.003 62.100 -0.067 0.000 1.144 433 T CB -0.475 68.364 68.868 -0.048 0.000 0.866 433 T HN 0.391 nan 8.240 nan 0.000 0.434 434 T N 2.628 117.160 114.554 -0.036 0.000 2.674 434 T HA -0.057 4.293 4.350 0.001 0.000 0.265 434 T C 1.906 176.636 174.700 0.049 0.000 1.039 434 T CA 0.940 63.047 62.100 0.011 0.000 1.150 434 T CB -0.590 68.306 68.868 0.048 0.000 0.864 434 T HN 0.086 nan 8.240 nan 0.000 0.427 435 L N 1.516 122.776 121.223 0.060 0.000 2.046 435 L HA 0.088 4.428 4.340 0.001 0.000 0.208 435 L C 2.633 179.580 176.870 0.128 0.000 1.077 435 L CA 1.797 56.711 54.840 0.124 0.000 0.747 435 L CB -1.078 41.077 42.059 0.160 0.000 0.896 435 L HN 0.262 nan 8.230 nan 0.000 0.432 436 A N -0.893 122.006 122.820 0.130 0.000 2.019 436 A HA -0.062 4.259 4.320 0.001 0.000 0.219 436 A C 2.388 179.961 177.584 -0.018 0.000 1.164 436 A CA 1.639 53.683 52.037 0.013 0.000 0.644 436 A CB -0.905 18.061 19.000 -0.058 0.000 0.805 436 A HN 0.563 nan 8.150 nan 0.000 0.449 437 A N -0.217 122.609 122.820 0.011 0.000 1.874 437 A HA 0.303 4.623 4.320 0.001 0.000 0.214 437 A C 2.506 180.112 177.584 0.037 0.000 1.189 437 A CA 1.653 53.699 52.037 0.015 0.000 0.615 437 A CB -1.040 17.969 19.000 0.015 0.000 0.830 437 A HN 0.972 nan 8.150 nan 0.000 0.443 438 A N -0.119 122.736 122.820 0.058 0.000 1.902 438 A HA -0.061 4.259 4.320 0.001 0.000 0.217 438 A C 2.177 179.810 177.584 0.082 0.000 1.181 438 A CA 1.500 53.587 52.037 0.084 0.000 0.623 438 A CB -0.673 18.394 19.000 0.111 0.000 0.818 438 A HN 0.462 nan 8.150 nan 0.000 0.443 439 L N -0.865 120.388 121.223 0.050 0.000 2.042 439 L HA -0.198 4.142 4.340 0.001 0.000 0.210 439 L C 2.657 179.580 176.870 0.089 0.000 1.076 439 L CA 1.256 56.115 54.840 0.031 0.000 0.749 439 L CB -0.480 41.461 42.059 -0.197 0.000 0.893 439 L HN 0.449 nan 8.230 nan 0.000 0.432 440 L N -0.110 121.139 121.223 0.045 0.000 1.989 440 L HA -0.280 4.061 4.340 0.001 0.000 0.211 440 L C 2.633 179.543 176.870 0.067 0.000 1.071 440 L CA 1.772 56.644 54.840 0.053 0.000 0.749 440 L CB -0.256 41.811 42.059 0.014 0.000 0.890 440 L HN 0.366 nan 8.230 nan 0.000 0.431 441 E N -0.321 119.915 120.200 0.060 0.000 2.204 441 E HA -0.264 4.086 4.350 0.001 0.000 0.194 441 E C 2.142 178.789 176.600 0.079 0.000 0.989 441 E CA 0.738 57.173 56.400 0.058 0.000 0.824 441 E CB 0.054 29.790 29.700 0.059 0.000 0.756 441 E HN 0.375 nan 8.360 nan 0.000 0.477 442 L N -0.078 121.213 121.223 0.114 0.000 2.156 442 L HA -0.086 4.255 4.340 0.001 0.000 0.208 442 L C 1.822 178.801 176.870 0.182 0.000 1.095 442 L CA 1.454 56.394 54.840 0.167 0.000 0.770 442 L CB -0.048 42.137 42.059 0.210 0.000 0.914 442 L HN 0.280 nan 8.230 nan 0.000 0.439 443 C N -0.274 119.100 119.300 0.124 0.000 2.935 443 C HA 0.683 5.143 4.460 0.001 0.000 0.308 443 C C 1.149 176.084 174.990 -0.091 0.000 1.263 443 C CA -0.148 58.866 59.018 -0.007 0.000 1.738 443 C CB -1.199 26.660 27.740 0.199 0.000 2.237 443 C HN 0.753 nan 8.230 nan 0.000 0.600 444 G N -0.008 108.800 108.800 0.013 0.000 2.767 444 G HA2 0.456 4.416 3.960 0.001 0.000 0.686 444 G HA3 0.456 4.416 3.960 0.001 0.000 0.686 444 G C -0.288 174.648 174.900 0.060 0.000 1.213 444 G CA -0.402 44.700 45.100 0.003 0.000 0.803 444 G HN 1.675 nan 8.290 nan 0.000 0.603 445 G N 1.320 110.135 108.800 0.026 0.000 2.333 445 G HA2 0.556 4.516 3.960 0.001 0.000 0.330 445 G HA3 0.556 4.516 3.960 0.001 0.000 0.330 445 G C -0.962 173.918 174.900 -0.033 0.000 1.465 445 G CA -0.202 44.902 45.100 0.006 0.000 0.996 445 G HN 0.897 nan 8.290 nan 0.000 0.655 446 K N -0.181 120.176 120.400 -0.072 0.000 2.118 446 K HA 0.848 5.168 4.320 0.001 0.000 0.254 446 K C 0.429 176.963 176.600 -0.109 0.000 0.961 446 K CA -0.143 56.097 56.287 -0.079 0.000 0.876 446 K CB 2.008 34.458 32.500 -0.084 0.000 1.077 446 K HN 1.136 nan 8.250 nan 0.000 0.440 447 A N 2.386 125.155 122.820 -0.084 0.000 2.293 447 A HA 0.749 5.069 4.320 0.001 0.000 0.302 447 A C -0.405 177.122 177.584 -0.094 0.000 1.119 447 A CA -0.597 51.385 52.037 -0.091 0.000 0.823 447 A CB 0.390 19.364 19.000 -0.043 0.000 1.097 447 A HN 0.587 nan 8.150 nan 0.000 0.491 448 L N 1.028 122.187 121.223 -0.107 0.000 2.376 448 L HA 0.523 4.863 4.340 0.001 0.000 0.258 448 L C -0.356 176.562 176.870 0.080 0.000 1.013 448 L CA -0.946 53.869 54.840 -0.042 0.000 0.822 448 L CB 2.037 44.030 42.059 -0.109 0.000 1.388 448 L HN 0.791 nan 8.230 nan 0.000 0.413 449 N N 0.767 119.531 118.700 0.106 0.000 2.524 449 N HA 0.241 4.981 4.740 0.001 0.000 0.261 449 N C -0.425 175.161 175.510 0.126 0.000 0.998 449 N CA -0.251 52.872 53.050 0.121 0.000 0.915 449 N CB 2.248 40.779 38.487 0.073 0.000 1.187 449 N HN 0.400 nan 8.380 nan 0.000 0.507 450 V N 2.588 122.591 119.914 0.148 0.000 3.577 450 V HA 0.110 4.230 4.120 0.001 0.000 0.294 450 V C 0.822 176.917 176.094 0.001 0.000 1.317 450 V CA 0.114 62.452 62.300 0.064 0.000 1.169 450 V CB -0.825 31.000 31.823 0.004 0.000 1.011 450 V HN 0.609 nan 8.190 nan 0.000 0.426 451 N N 1.853 120.560 118.700 0.013 0.000 3.052 451 N HA 0.333 5.074 4.740 0.001 0.000 0.302 451 N C -0.389 175.118 175.510 -0.005 0.000 1.332 451 N CA 0.235 53.277 53.050 -0.013 0.000 1.129 451 N CB 0.585 39.067 38.487 -0.009 0.000 1.436 451 N HN 0.432 nan 8.380 nan 0.000 0.536 452 L N 0.041 121.260 121.223 -0.006 0.000 2.283 452 L HA 0.576 4.916 4.340 0.001 0.000 0.259 452 L C -2.314 174.547 176.870 -0.016 0.000 1.027 452 L CA -2.264 52.575 54.840 -0.001 0.000 0.828 452 L CB 1.761 43.831 42.059 0.019 0.000 1.380 452 L HN -0.161 nan 8.230 nan 0.000 0.425 453 P HA 0.050 nan 4.420 nan 0.000 0.271 453 P C 0.585 177.870 177.300 -0.026 0.000 1.220 453 P CA -0.290 62.797 63.100 -0.021 0.000 0.768 453 P CB 0.651 32.340 31.700 -0.018 0.000 0.848 454 L N 3.018 124.221 121.223 -0.033 0.000 2.483 454 L HA -0.263 4.077 4.340 0.001 0.000 0.224 454 L C 1.111 177.960 176.870 -0.035 0.000 1.135 454 L CA 1.983 56.799 54.840 -0.040 0.000 0.790 454 L CB -0.437 41.598 42.059 -0.040 0.000 0.911 454 L HN 0.391 nan 8.230 nan 0.000 0.445 455 D N -1.750 118.633 120.400 -0.028 0.000 2.338 455 D HA -0.003 4.637 4.640 0.001 0.000 0.208 455 D C 1.868 178.152 176.300 -0.026 0.000 0.997 455 D CA 0.272 54.256 54.000 -0.027 0.000 0.880 455 D CB -0.020 40.763 40.800 -0.028 0.000 0.980 455 D HN 0.431 nan 8.370 nan 0.000 0.509 456 R N 0.427 120.916 120.500 -0.018 0.000 2.275 456 R HA 0.056 4.396 4.340 0.001 0.000 0.199 456 R C 1.887 178.214 176.300 0.046 0.000 0.989 456 R CA -0.148 55.952 56.100 -0.000 0.000 1.016 456 R CB -0.037 30.264 30.300 0.003 0.000 0.918 456 R HN 0.083 nan 8.270 nan 0.000 0.473 457 L N 2.211 123.442 121.223 0.013 0.000 1.934 457 L HA -0.274 4.067 4.340 0.001 0.000 0.227 457 L C 1.728 178.614 176.870 0.028 0.000 1.084 457 L CA 1.865 56.706 54.840 0.001 0.000 0.790 457 L CB -0.988 41.036 42.059 -0.060 0.000 0.896 457 L HN 0.162 nan 8.230 nan 0.000 0.437 458 N N -0.960 117.745 118.700 0.009 0.000 2.139 458 N HA -0.326 4.414 4.740 0.001 0.000 0.199 458 N C 1.874 177.455 175.510 0.118 0.000 1.003 458 N CA 2.130 55.204 53.050 0.040 0.000 0.892 458 N CB -0.696 37.817 38.487 0.043 0.000 1.039 458 N HN 0.369 nan 8.380 nan 0.000 0.461 459 F N 1.913 121.842 119.950 -0.035 0.000 2.069 459 F HA -0.210 4.318 4.527 0.001 0.000 0.298 459 F C 2.606 178.409 175.800 0.005 0.000 1.113 459 F CA 1.876 59.860 58.000 -0.027 0.000 1.214 459 F CB -0.638 38.338 39.000 -0.041 0.000 0.978 459 F HN 0.027 nan 8.300 nan 0.000 0.474 460 E N 0.417 120.676 120.200 0.099 0.000 2.038 460 E HA -0.212 4.138 4.350 0.001 0.000 0.195 460 E C 2.242 178.850 176.600 0.014 0.000 1.000 460 E CA 1.946 58.350 56.400 0.007 0.000 0.803 460 E CB -0.617 29.127 29.700 0.074 0.000 0.750 460 E HN 0.513 nan 8.360 nan 0.000 0.448 461 L N -0.233 121.022 121.223 0.054 0.000 2.263 461 L HA -0.136 4.204 4.340 0.001 0.000 0.216 461 L C 2.356 179.341 176.870 0.192 0.000 1.111 461 L CA 1.030 55.942 54.840 0.119 0.000 0.773 461 L CB -0.612 41.413 42.059 -0.057 0.000 0.906 461 L HN 0.331 nan 8.230 nan 0.000 0.439 462 G N -0.775 108.070 108.800 0.074 0.000 2.484 462 G HA2 -0.110 3.851 3.960 0.001 0.000 0.218 462 G HA3 -0.110 3.851 3.960 0.001 0.000 0.218 462 G C 1.570 176.465 174.900 -0.008 0.000 1.130 462 G CA 0.415 45.545 45.100 0.050 0.000 0.784 462 G HN 0.197 nan 8.290 nan 0.000 0.543 463 V N 1.542 121.419 119.914 -0.063 0.000 2.453 463 V HA -0.197 3.923 4.120 0.001 0.000 0.252 463 V C 3.179 179.235 176.094 -0.064 0.000 1.068 463 V CA 1.816 64.060 62.300 -0.093 0.000 1.070 463 V CB -0.685 31.073 31.823 -0.108 0.000 0.664 463 V HN 0.445 nan 8.190 nan 0.000 0.461 464 A N -0.762 122.040 122.820 -0.031 0.000 2.248 464 A HA 0.054 4.374 4.320 0.001 0.000 0.210 464 A C 1.091 178.611 177.584 -0.106 0.000 1.174 464 A CA 0.290 52.251 52.037 -0.127 0.000 0.750 464 A CB -0.637 18.202 19.000 -0.269 0.000 0.780 464 A HN 0.519 nan 8.150 nan 0.000 0.478 465 I N 0.629 121.181 120.570 -0.030 0.000 2.752 465 I HA -0.079 4.092 4.170 0.001 0.000 0.289 465 I C 0.425 176.519 176.117 -0.039 0.000 1.197 465 I CA 0.640 61.930 61.300 -0.017 0.000 1.432 465 I CB 0.161 38.163 38.000 0.003 0.000 1.359 465 I HN 0.368 nan 8.210 nan 0.000 0.571 466 D N 2.478 122.857 120.400 -0.035 0.000 3.006 466 D HA -0.184 4.456 4.640 0.001 0.000 0.208 466 D C 0.044 176.325 176.300 -0.032 0.000 1.116 466 D CA 1.066 55.049 54.000 -0.029 0.000 0.998 466 D CB -0.481 40.308 40.800 -0.019 0.000 1.124 466 D HN 0.446 nan 8.370 nan 0.000 0.413 467 Q N -1.041 118.720 119.800 -0.065 0.000 2.354 467 Q HA 0.293 4.634 4.340 0.001 0.000 0.244 467 Q C 1.027 177.005 176.000 -0.038 0.000 0.969 467 Q CA -0.192 55.578 55.803 -0.055 0.000 0.885 467 Q CB 0.418 29.087 28.738 -0.115 0.000 1.241 467 Q HN 0.227 nan 8.270 nan 0.000 0.461 468 F N 1.695 121.565 119.950 -0.133 0.000 2.149 468 F HA -0.004 4.523 4.527 0.001 0.000 0.294 468 F C 0.367 176.061 175.800 -0.177 0.000 1.095 468 F CA 0.573 58.489 58.000 -0.139 0.000 1.276 468 F CB 0.440 39.370 39.000 -0.117 0.000 1.023 468 F HN 0.485 nan 8.300 nan 0.000 0.480 469 L N -1.818 119.365 121.223 -0.067 0.000 2.479 469 L HA 0.755 5.095 4.340 0.001 0.000 0.255 469 L C -1.525 175.242 176.870 -0.171 0.000 1.026 469 L CA -1.311 53.402 54.840 -0.211 0.000 0.842 469 L CB 1.687 43.671 42.059 -0.125 0.000 1.444 469 L HN -0.319 nan 8.230 nan 0.000 0.409 470 V N 0.787 120.562 119.914 -0.231 0.000 2.823 470 V HA 0.772 4.893 4.120 0.001 0.000 0.312 470 V C -0.858 175.123 176.094 -0.187 0.000 1.072 470 V CA -0.653 61.495 62.300 -0.253 0.000 0.937 470 V CB 2.320 33.895 31.823 -0.414 0.000 1.013 470 V HN 0.647 nan 8.190 nan 0.000 0.430 471 V N 3.832 123.627 119.914 -0.198 0.000 2.380 471 V HA 0.411 4.531 4.120 0.001 0.000 0.286 471 V C -0.803 175.232 176.094 -0.097 0.000 1.015 471 V CA -0.408 61.833 62.300 -0.099 0.000 0.834 471 V CB 1.285 33.064 31.823 -0.073 0.000 1.009 471 V HN 0.694 nan 8.190 nan 0.000 0.428 472 F N 3.040 123.066 119.950 0.127 0.000 2.541 472 F HA 0.251 4.778 4.527 0.001 0.000 0.347 472 F C 1.223 177.059 175.800 0.059 0.000 1.242 472 F CA -0.154 57.911 58.000 0.109 0.000 1.123 472 F CB -0.007 39.084 39.000 0.151 0.000 1.354 472 F HN 0.491 nan 8.300 nan 0.000 0.621 473 E N 2.137 122.432 120.200 0.159 0.000 2.351 473 E HA -0.054 4.296 4.350 0.001 0.000 0.266 473 E C -0.006 176.655 176.600 0.103 0.000 1.031 473 E CA -0.064 56.394 56.400 0.097 0.000 0.911 473 E CB 0.195 29.927 29.700 0.053 0.000 0.986 473 E HN 0.471 nan 8.360 nan 0.000 0.446 474 D N 2.272 122.726 120.400 0.090 0.000 3.218 474 D HA -0.191 4.449 4.640 0.001 0.000 0.213 474 D C -1.123 175.222 176.300 0.075 0.000 1.192 474 D CA 0.192 54.245 54.000 0.089 0.000 0.940 474 D CB -0.366 40.480 40.800 0.076 0.000 0.841 474 D HN 0.050 nan 8.370 nan 0.000 0.391 475 V N 3.651 123.603 119.914 0.064 0.000 2.649 475 V HA 0.275 4.395 4.120 0.001 0.000 0.292 475 V C 1.112 177.130 176.094 -0.127 0.000 1.055 475 V CA 0.047 62.338 62.300 -0.014 0.000 1.023 475 V CB 1.552 33.362 31.823 -0.021 0.000 0.992 475 V HN 0.299 nan 8.190 nan 0.000 0.480 476 K N 2.291 122.527 120.400 -0.273 0.000 2.207 476 K HA 0.683 5.003 4.320 0.001 0.000 0.255 476 K C 0.256 176.356 176.600 -0.833 0.000 0.941 476 K CA -0.388 55.485 56.287 -0.690 0.000 0.825 476 K CB 2.227 34.526 32.500 -0.334 0.000 1.119 476 K HN 0.869 nan 8.250 nan 0.000 0.430 477 G N 0.483 108.334 108.800 -1.581 0.000 2.938 477 G HA2 0.315 4.276 3.960 0.001 0.000 0.258 477 G HA3 0.315 4.276 3.960 0.001 0.000 0.258 477 G C 0.128 174.876 174.900 -0.254 0.000 1.356 477 G CA -0.211 44.500 45.100 -0.648 0.000 1.052 477 G HN 0.505 nan 8.290 nan 0.000 0.550 478 T N -0.582 113.958 114.554 -0.023 0.000 3.364 478 T HA 0.351 4.701 4.350 0.001 0.000 0.190 478 T C 2.152 176.932 174.700 0.132 0.000 0.798 478 T CA 1.133 63.262 62.100 0.047 0.000 1.773 478 T CB -1.020 67.857 68.868 0.015 0.000 2.078 478 T HN 1.010 nan 8.240 nan 0.000 0.437 479 G N 1.487 110.344 108.800 0.094 0.000 3.562 479 G HA2 -0.315 3.646 3.960 0.001 0.000 0.296 479 G HA3 -0.315 3.646 3.960 0.001 0.000 0.296 479 G C 1.065 176.018 174.900 0.088 0.000 0.884 479 G CA 1.066 46.216 45.100 0.084 0.000 0.739 479 G HN 1.026 nan 8.290 nan 0.000 1.278 480 G N 1.030 109.878 108.800 0.080 0.000 2.306 480 G HA2 0.178 4.139 3.960 0.001 0.000 0.287 480 G HA3 0.178 4.139 3.960 0.001 0.000 0.287 480 G C 0.891 175.796 174.900 0.009 0.000 0.578 480 G CA 1.227 46.338 45.100 0.019 0.000 2.068 480 G HN 1.045 nan 8.290 nan 0.000 0.535 481 E N -0.628 119.588 120.200 0.026 0.000 2.472 481 E HA 0.081 4.431 4.350 0.001 0.000 0.196 481 E C 1.889 178.490 176.600 0.001 0.000 1.033 481 E CA 0.361 56.774 56.400 0.023 0.000 0.886 481 E CB 0.235 29.956 29.700 0.035 0.000 0.944 481 E HN 0.267 nan 8.360 nan 0.000 0.492 482 S N 1.019 116.715 115.700 -0.005 0.000 2.461 482 S HA 0.039 4.509 4.470 0.001 0.000 0.228 482 S C 1.345 175.932 174.600 -0.021 0.000 1.005 482 S CA 0.525 58.719 58.200 -0.010 0.000 0.942 482 S CB 0.001 63.196 63.200 -0.009 0.000 0.776 482 S HN 0.240 nan 8.310 nan 0.000 0.514 483 R N 1.487 121.965 120.500 -0.037 0.000 2.515 483 R HA 0.215 4.556 4.340 0.001 0.000 0.294 483 R C -0.817 175.449 176.300 -0.056 0.000 1.021 483 R CA -0.051 56.019 56.100 -0.051 0.000 1.081 483 R CB -0.012 30.245 30.300 -0.072 0.000 1.263 483 R HN 0.065 nan 8.270 nan 0.000 0.557 484 D N 1.067 121.444 120.400 -0.038 0.000 2.718 484 D HA -0.167 4.473 4.640 0.001 0.000 0.242 484 D C -0.898 175.378 176.300 -0.039 0.000 1.123 484 D CA 0.945 54.928 54.000 -0.028 0.000 0.690 484 D CB -0.917 39.868 40.800 -0.025 0.000 1.059 484 D HN 0.289 nan 8.370 nan 0.000 0.429 485 L N 0.093 121.293 121.223 -0.039 0.000 2.404 485 L HA 0.374 4.714 4.340 0.001 0.000 0.272 485 L C -2.270 174.666 176.870 0.110 0.000 0.980 485 L CA -1.782 53.036 54.840 -0.037 0.000 0.836 485 L CB 2.155 44.036 42.059 -0.296 0.000 1.238 485 L HN -0.316 nan 8.230 nan 0.000 0.408 486 P HA 0.038 nan 4.420 nan 0.000 0.264 486 P C -0.525 176.892 177.300 0.194 0.000 1.193 486 P CA 0.191 63.377 63.100 0.144 0.000 0.763 486 P CB 0.616 32.381 31.700 0.109 0.000 0.810 487 S N 1.872 117.641 115.700 0.115 0.000 2.531 487 S HA 0.530 5.000 4.470 0.001 0.000 0.279 487 S C 0.657 175.254 174.600 -0.006 0.000 1.305 487 S CA 0.049 58.289 58.200 0.067 0.000 1.058 487 S CB 0.441 63.668 63.200 0.046 0.000 0.899 487 S HN 0.631 nan 8.310 nan 0.000 0.493 488 G N 1.141 109.888 108.800 -0.088 0.000 2.733 488 G HA2 0.467 4.427 3.960 0.001 0.000 0.288 488 G HA3 0.467 4.427 3.960 0.001 0.000 0.288 488 G C -0.413 174.414 174.900 -0.121 0.000 1.373 488 G CA -0.469 44.570 45.100 -0.103 0.000 0.895 488 G HN 0.478 nan 8.290 nan 0.000 0.479 489 Q N -0.096 119.646 119.800 -0.097 0.000 2.247 489 Q HA 0.150 4.490 4.340 0.001 0.000 0.211 489 Q C 2.135 178.069 176.000 -0.109 0.000 0.861 489 Q CA 0.496 56.244 55.803 -0.092 0.000 0.949 489 Q CB 1.036 29.735 28.738 -0.064 0.000 1.115 489 Q HN 0.700 nan 8.270 nan 0.000 0.507 490 G N 2.004 110.729 108.800 -0.125 0.000 2.491 490 G HA2 -0.245 3.715 3.960 0.001 0.000 0.218 490 G HA3 -0.245 3.715 3.960 0.001 0.000 0.218 490 G C 1.432 176.242 174.900 -0.149 0.000 1.180 490 G CA 0.507 45.532 45.100 -0.125 0.000 0.774 490 G HN 0.256 nan 8.290 nan 0.000 0.562 491 I N 1.436 121.906 120.570 -0.166 0.000 2.151 491 I HA -0.193 3.977 4.170 0.001 0.000 0.243 491 I C 2.442 178.491 176.117 -0.113 0.000 1.080 491 I CA 1.567 62.788 61.300 -0.132 0.000 1.339 491 I CB -1.316 36.607 38.000 -0.128 0.000 1.039 491 I HN 0.175 nan 8.210 nan 0.000 0.409 492 N N 1.262 119.898 118.700 -0.107 0.000 2.149 492 N HA -0.189 4.551 4.740 0.001 0.000 0.188 492 N C 1.506 176.954 175.510 -0.103 0.000 1.019 492 N CA 1.453 54.450 53.050 -0.088 0.000 0.857 492 N CB -0.054 38.388 38.487 -0.076 0.000 0.997 492 N HN 0.307 nan 8.380 nan 0.000 0.426 493 N N 0.219 118.845 118.700 -0.124 0.000 2.106 493 N HA -0.068 4.673 4.740 0.001 0.000 0.188 493 N C 1.712 177.102 175.510 -0.200 0.000 1.029 493 N CA 0.604 53.565 53.050 -0.148 0.000 0.848 493 N CB -0.494 37.904 38.487 -0.148 0.000 1.007 493 N HN 0.279 nan 8.380 nan 0.000 0.423 494 L N 1.131 122.211 121.223 -0.239 0.000 2.043 494 L HA -0.202 4.139 4.340 0.001 0.000 0.212 494 L C 1.905 178.639 176.870 -0.227 0.000 1.075 494 L CA 1.259 55.913 54.840 -0.311 0.000 0.752 494 L CB -0.396 41.479 42.059 -0.307 0.000 0.891 494 L HN 0.132 nan 8.230 nan 0.000 0.432 495 D N -0.008 120.302 120.400 -0.151 0.000 2.309 495 D HA -0.135 4.505 4.640 0.001 0.000 0.212 495 D C 1.195 177.432 176.300 -0.106 0.000 0.968 495 D CA 0.782 54.715 54.000 -0.111 0.000 0.882 495 D CB 0.010 40.767 40.800 -0.072 0.000 0.918 495 D HN 0.382 nan 8.370 nan 0.000 0.503 496 N N -0.117 118.511 118.700 -0.120 0.000 2.268 496 N HA 0.068 4.809 4.740 0.001 0.000 0.204 496 N C 0.619 176.068 175.510 -0.102 0.000 1.124 496 N CA 0.040 53.033 53.050 -0.096 0.000 0.838 496 N CB 0.904 39.337 38.487 -0.091 0.000 0.994 496 N HN 0.273 nan 8.380 nan 0.000 0.489 497 L N 0.637 121.774 121.223 -0.144 0.000 3.289 497 L HA 0.271 4.611 4.340 0.001 0.000 0.291 497 L C 1.786 178.620 176.870 -0.060 0.000 1.279 497 L CA -0.166 54.605 54.840 -0.116 0.000 1.025 497 L CB 0.368 42.208 42.059 -0.365 0.000 1.413 497 L HN 0.011 nan 8.230 nan 0.000 0.593 498 R N -0.967 119.485 120.500 -0.079 0.000 2.133 498 R HA -0.234 4.106 4.340 0.001 0.000 0.247 498 R C 1.035 177.301 176.300 -0.056 0.000 1.151 498 R CA 2.134 58.179 56.100 -0.093 0.000 0.971 498 R CB -0.474 29.780 30.300 -0.076 0.000 0.866 498 R HN 0.151 nan 8.270 nan 0.000 0.447 499 D N 0.156 120.543 120.400 -0.022 0.000 2.092 499 D HA -0.151 4.489 4.640 0.001 0.000 0.193 499 D C 1.740 177.970 176.300 -0.115 0.000 0.994 499 D CA 1.516 55.465 54.000 -0.084 0.000 0.828 499 D CB -0.314 40.394 40.800 -0.153 0.000 0.963 499 D HN 0.294 nan 8.370 nan 0.000 0.450 500 Y N 0.604 120.796 120.300 -0.180 0.000 2.114 500 Y HA -0.090 4.460 4.550 0.001 0.000 0.284 500 Y C 2.414 178.313 175.900 -0.003 0.000 1.143 500 Y CA 0.654 58.624 58.100 -0.217 0.000 1.135 500 Y CB -0.804 37.195 38.460 -0.767 0.000 0.980 500 Y HN -0.039 nan 8.280 nan 0.000 0.499 501 L N 0.016 121.246 121.223 0.011 0.000 1.956 501 L HA -0.284 4.056 4.340 0.001 0.000 0.216 501 L C 1.919 178.816 176.870 0.045 0.000 1.073 501 L CA 2.139 56.882 54.840 -0.160 0.000 0.762 501 L CB -0.768 41.026 42.059 -0.443 0.000 0.889 501 L HN 0.358 nan 8.230 nan 0.000 0.433 502 D N -0.533 119.871 120.400 0.006 0.000 2.349 502 D HA 0.038 4.679 4.640 0.001 0.000 0.224 502 D C 1.198 177.539 176.300 0.070 0.000 1.029 502 D CA 0.529 54.562 54.000 0.055 0.000 0.879 502 D CB -0.552 40.250 40.800 0.003 0.000 0.906 502 D HN 0.249 nan 8.370 nan 0.000 0.528 503 G N 0.518 109.362 108.800 0.073 0.000 2.142 503 G HA2 -0.312 3.648 3.960 0.001 0.000 0.255 503 G HA3 -0.312 3.648 3.960 0.001 0.000 0.255 503 G C 0.825 175.736 174.900 0.019 0.000 0.803 503 G CA 0.700 45.831 45.100 0.051 0.000 1.195 503 G HN 0.283 nan 8.290 nan 0.000 0.366 504 S N -1.069 114.629 115.700 -0.004 0.000 2.470 504 S HA 0.283 4.753 4.470 0.001 0.000 0.222 504 S C 1.027 175.616 174.600 -0.019 0.000 1.024 504 S CA 0.891 59.086 58.200 -0.009 0.000 0.931 504 S CB 0.580 63.772 63.200 -0.012 0.000 0.791 504 S HN 0.566 nan 8.310 nan 0.000 0.513 505 V N 1.137 121.032 119.914 -0.033 0.000 3.078 505 V HA 0.356 4.476 4.120 0.001 0.000 0.311 505 V C -0.283 175.778 176.094 -0.055 0.000 1.138 505 V CA -1.372 60.904 62.300 -0.041 0.000 1.007 505 V CB 2.129 33.924 31.823 -0.047 0.000 1.045 505 V HN 0.012 nan 8.190 nan 0.000 0.432 506 K N 0.451 120.821 120.400 -0.049 0.000 2.188 506 K HA 0.569 4.889 4.320 0.001 0.000 0.246 506 K C -0.890 175.650 176.600 -0.099 0.000 1.026 506 K CA -0.029 56.226 56.287 -0.053 0.000 0.871 506 K CB 0.759 33.238 32.500 -0.034 0.000 1.042 506 K HN 0.403 nan 8.250 nan 0.000 0.509 507 V N 0.632 120.487 119.914 -0.098 0.000 3.147 507 V HA 0.169 4.289 4.120 0.001 0.000 0.306 507 V C -1.131 174.930 176.094 -0.055 0.000 1.209 507 V CA -1.059 61.142 62.300 -0.165 0.000 1.023 507 V CB 2.373 33.945 31.823 -0.418 0.000 1.059 507 V HN 0.793 nan 8.190 nan 0.000 0.435 508 N N 2.167 120.849 118.700 -0.031 0.000 2.422 508 N HA 0.592 5.333 4.740 0.001 0.000 0.266 508 N C -1.471 174.097 175.510 0.097 0.000 1.007 508 N CA -0.630 52.440 53.050 0.033 0.000 0.941 508 N CB 1.661 40.164 38.487 0.028 0.000 1.115 508 N HN 0.233 nan 8.380 nan 0.000 0.492 509 L N 1.992 123.280 121.223 0.109 0.000 2.334 509 L HA 0.417 4.758 4.340 0.001 0.000 0.273 509 L C 0.231 177.159 176.870 0.096 0.000 1.013 509 L CA -0.493 54.432 54.840 0.142 0.000 0.816 509 L CB 1.505 43.661 42.059 0.161 0.000 1.278 509 L HN 0.530 nan 8.230 nan 0.000 0.431 510 E N 1.937 122.192 120.200 0.092 0.000 2.320 510 E HA 0.749 5.100 4.350 0.001 0.000 0.264 510 E C -1.118 175.513 176.600 0.051 0.000 0.923 510 E CA -0.983 55.463 56.400 0.076 0.000 0.796 510 E CB 3.065 32.819 29.700 0.089 0.000 1.262 510 E HN 0.370 nan 8.360 nan 0.000 0.428 511 K N 0.051 120.494 120.400 0.072 0.000 2.735 511 K HA 0.124 4.444 4.320 0.001 0.000 0.295 511 K C -0.981 175.702 176.600 0.138 0.000 1.052 511 K CA -0.677 55.646 56.287 0.060 0.000 0.853 511 K CB 0.951 33.450 32.500 -0.002 0.000 1.535 511 K HN 0.265 nan 8.250 nan 0.000 0.383 512 K N 1.765 122.267 120.400 0.169 0.000 2.914 512 K HA -0.240 4.081 4.320 0.001 0.000 0.253 512 K C -0.522 176.231 176.600 0.254 0.000 0.986 512 K CA 1.749 58.148 56.287 0.188 0.000 0.730 512 K CB -1.915 30.654 32.500 0.115 0.000 1.228 512 K HN 0.841 nan 8.250 nan 0.000 0.483 513 H N -1.754 117.417 119.070 0.169 0.000 2.826 513 H HA -0.190 4.366 4.556 0.001 0.000 0.306 513 H C -0.552 174.822 175.328 0.077 0.000 1.235 513 H CA 1.539 57.652 56.048 0.109 0.000 1.150 513 H CB -1.159 28.637 29.762 0.056 0.000 1.409 513 H HN 0.389 nan 8.280 nan 0.000 0.420 514 L N 0.234 121.564 121.223 0.179 0.000 2.789 514 L HA 0.131 4.471 4.340 0.001 0.000 0.258 514 L C -0.109 176.816 176.870 0.092 0.000 0.966 514 L CA -0.859 54.060 54.840 0.131 0.000 0.916 514 L CB 1.341 43.468 42.059 0.114 0.000 1.475 514 L HN 0.001 nan 8.230 nan 0.000 0.418 515 N N 1.854 120.598 118.700 0.074 0.000 2.447 515 N HA 0.187 4.928 4.740 0.001 0.000 0.263 515 N C -0.308 175.233 175.510 0.052 0.000 1.226 515 N CA -0.009 53.078 53.050 0.061 0.000 0.906 515 N CB 0.675 39.192 38.487 0.051 0.000 1.060 515 N HN 0.352 nan 8.380 nan 0.000 0.468 516 K N 1.821 122.251 120.400 0.050 0.000 2.989 516 K HA 0.387 4.708 4.320 0.001 0.000 0.260 516 K C 0.300 176.922 176.600 0.035 0.000 0.982 516 K CA -0.514 55.797 56.287 0.040 0.000 1.553 516 K CB -0.183 32.338 32.500 0.036 0.000 3.152 516 K HN 0.353 nan 8.250 nan 0.000 0.970 517 R N 1.289 121.808 120.500 0.032 0.000 2.758 517 R HA 0.087 4.428 4.340 0.001 0.000 0.263 517 R C -0.271 176.050 176.300 0.035 0.000 1.010 517 R CA 0.783 56.900 56.100 0.028 0.000 1.114 517 R CB -0.021 30.293 30.300 0.022 0.000 0.985 517 R HN 0.410 nan 8.270 nan 0.000 0.439 518 T N 3.261 117.829 114.554 0.023 0.000 2.824 518 T HA 0.401 4.751 4.350 0.001 0.000 0.282 518 T C -0.408 174.299 174.700 0.011 0.000 0.993 518 T CA -0.848 61.262 62.100 0.017 0.000 0.967 518 T CB 1.797 70.668 68.868 0.006 0.000 0.960 518 T HN 0.668 nan 8.240 nan 0.000 0.441 519 Q N 1.532 121.340 119.800 0.013 0.000 2.894 519 Q HA 0.450 4.791 4.340 0.001 0.000 0.328 519 Q C -1.657 174.351 176.000 0.014 0.000 0.807 519 Q CA -1.102 54.706 55.803 0.008 0.000 0.831 519 Q CB 0.631 29.374 28.738 0.009 0.000 1.389 519 Q HN 0.346 nan 8.270 nan 0.000 0.489 520 I N 2.169 122.745 120.570 0.010 0.000 2.396 520 I HA 0.231 4.401 4.170 0.001 0.000 0.289 520 I C 0.119 176.287 176.117 0.086 0.000 1.056 520 I CA -0.177 61.141 61.300 0.029 0.000 1.365 520 I CB -0.139 37.861 38.000 0.000 0.000 1.407 520 I HN 0.592 nan 8.210 nan 0.000 0.509 521 F N 9.618 129.563 119.950 -0.009 0.000 2.628 521 F HA 0.134 4.662 4.527 0.001 0.000 0.362 521 F C -1.865 173.983 175.800 0.080 0.000 1.148 521 F CA -1.086 56.962 58.000 0.080 0.000 1.352 521 F CB 0.094 39.208 39.000 0.191 0.000 1.081 521 F HN 0.338 nan 8.300 nan 0.000 0.605 522 P HA 0.206 nan 4.420 nan 0.000 0.274 522 P C -2.605 174.591 177.300 -0.174 0.000 1.237 522 P CA -1.019 61.863 63.100 -0.364 0.000 0.793 522 P CB 0.283 31.699 31.700 -0.473 0.000 0.977 523 P HA 0.386 nan 4.420 nan 0.000 0.276 523 P C -0.166 176.677 177.300 -0.761 0.000 1.261 523 P CA 0.154 62.977 63.100 -0.462 0.000 0.800 523 P CB 1.045 32.478 31.700 -0.445 0.000 1.066 524 G N -0.519 107.433 108.800 -1.412 0.000 2.392 524 G HA2 0.467 4.427 3.960 0.001 0.000 0.260 524 G HA3 0.467 4.427 3.960 0.001 0.000 0.260 524 G C -1.800 172.899 174.900 -0.334 0.000 1.226 524 G CA -0.635 44.053 45.100 -0.687 0.000 0.913 524 G HN 0.440 nan 8.290 nan 0.000 0.483 525 I N -0.122 120.484 120.570 0.059 0.000 2.730 525 I HA 0.603 4.773 4.170 0.001 0.000 0.298 525 I C -0.736 175.585 176.117 0.339 0.000 1.089 525 I CA -1.218 60.157 61.300 0.125 0.000 1.041 525 I CB 2.472 40.256 38.000 -0.361 0.000 1.235 525 I HN 0.237 nan 8.210 nan 0.000 0.423 526 V N 2.877 122.994 119.914 0.339 0.000 2.409 526 V HA 0.335 4.455 4.120 0.001 0.000 0.291 526 V C 0.038 176.188 176.094 0.095 0.000 1.020 526 V CA -0.489 62.004 62.300 0.321 0.000 0.848 526 V CB 1.822 33.867 31.823 0.369 0.000 0.990 526 V HN 0.820 nan 8.190 nan 0.000 0.430 527 T N 6.846 121.455 114.554 0.092 0.000 2.744 527 T HA 0.685 5.035 4.350 0.001 0.000 0.291 527 T C -0.582 174.180 174.700 0.104 0.000 0.957 527 T CA -0.283 61.865 62.100 0.080 0.000 1.002 527 T CB 0.504 69.398 68.868 0.043 0.000 0.919 527 T HN 0.649 nan 8.240 nan 0.000 0.468 528 M N 4.363 124.034 119.600 0.119 0.000 2.619 528 M HA 0.461 4.942 4.480 0.001 0.000 0.297 528 M C 0.016 176.411 176.300 0.158 0.000 1.229 528 M CA -0.863 54.522 55.300 0.142 0.000 0.860 528 M CB 2.048 34.714 32.600 0.110 0.000 1.741 528 M HN 0.563 nan 8.290 nan 0.000 0.462 529 N N 1.211 120.050 118.700 0.232 0.000 2.235 529 N HA 0.132 4.873 4.740 0.001 0.000 0.209 529 N C -0.940 174.529 175.510 -0.069 0.000 1.122 529 N CA 0.558 53.665 53.050 0.095 0.000 0.845 529 N CB 0.407 38.957 38.487 0.106 0.000 1.004 529 N HN 0.779 nan 8.380 nan 0.000 0.499 530 E N -0.850 119.352 120.200 0.004 0.000 3.243 530 E HA -0.173 4.177 4.350 0.001 0.000 0.333 530 E C -1.080 175.443 176.600 -0.128 0.000 0.867 530 E CA 0.113 56.473 56.400 -0.068 0.000 1.143 530 E CB -1.663 27.972 29.700 -0.108 0.000 1.539 530 E HN 0.301 nan 8.360 nan 0.000 0.393 531 Y N 1.195 121.498 120.300 0.005 0.000 2.316 531 Y HA 0.255 4.805 4.550 0.001 0.000 0.324 531 Y C 1.470 177.372 175.900 0.003 0.000 1.267 531 Y CA 0.001 58.103 58.100 0.003 0.000 1.311 531 Y CB 0.697 39.160 38.460 0.004 0.000 1.267 531 Y HN -0.010 nan 8.280 nan 0.000 0.516 532 S N 0.491 116.286 115.700 0.158 0.000 2.572 532 S HA 0.435 4.905 4.470 0.001 0.000 0.279 532 S C -0.548 174.111 174.600 0.097 0.000 1.341 532 S CA -0.879 57.377 58.200 0.092 0.000 1.043 532 S CB 0.611 63.851 63.200 0.066 0.000 0.887 532 S HN 0.388 nan 8.310 nan 0.000 0.516 533 V N 3.312 123.270 119.914 0.072 0.000 2.555 533 V HA 0.443 4.564 4.120 0.001 0.000 0.302 533 V C -2.283 173.847 176.094 0.060 0.000 1.038 533 V CA -1.881 60.463 62.300 0.073 0.000 0.887 533 V CB 1.218 33.092 31.823 0.085 0.000 0.991 533 V HN 0.800 nan 8.190 nan 0.000 0.434 534 P HA 0.182 nan 4.420 nan 0.000 0.271 534 P C 0.599 177.925 177.300 0.044 0.000 1.216 534 P CA -0.505 62.616 63.100 0.035 0.000 0.771 534 P CB 0.581 32.292 31.700 0.018 0.000 0.864 535 K N 1.381 121.802 120.400 0.034 0.000 2.218 535 K HA -0.212 4.108 4.320 0.001 0.000 0.205 535 K C 1.315 177.933 176.600 0.030 0.000 1.046 535 K CA 2.340 58.648 56.287 0.035 0.000 0.933 535 K CB -1.138 31.377 32.500 0.023 0.000 0.728 535 K HN 0.467 nan 8.250 nan 0.000 0.454 536 T N -1.320 113.242 114.554 0.015 0.000 2.951 536 T HA -0.055 4.295 4.350 0.001 0.000 0.268 536 T C 1.706 176.399 174.700 -0.012 0.000 1.073 536 T CA 0.821 62.919 62.100 -0.003 0.000 1.134 536 T CB -0.195 68.663 68.868 -0.015 0.000 0.884 536 T HN 0.214 nan 8.240 nan 0.000 0.479 537 L N 0.877 122.109 121.223 0.014 0.000 2.102 537 L HA 0.235 4.575 4.340 0.001 0.000 0.202 537 L C 2.713 179.651 176.870 0.112 0.000 1.076 537 L CA 1.630 56.484 54.840 0.023 0.000 0.761 537 L CB -1.116 40.991 42.059 0.080 0.000 0.921 537 L HN 0.157 nan 8.230 nan 0.000 0.444 538 Q N 0.372 120.286 119.800 0.190 0.000 2.133 538 Q HA -0.236 4.104 4.340 0.001 0.000 0.208 538 Q C 2.078 178.213 176.000 0.225 0.000 0.991 538 Q CA 2.354 58.325 55.803 0.279 0.000 0.867 538 Q CB -0.648 28.182 28.738 0.152 0.000 0.911 538 Q HN 0.615 nan 8.270 nan 0.000 0.417 539 A N -0.197 122.676 122.820 0.088 0.000 2.125 539 A HA -0.150 4.170 4.320 0.001 0.000 0.219 539 A C 1.679 179.253 177.584 -0.017 0.000 1.156 539 A CA 1.237 53.297 52.037 0.039 0.000 0.671 539 A CB -0.326 18.681 19.000 0.011 0.000 0.794 539 A HN 0.236 nan 8.150 nan 0.000 0.459 540 R N -1.104 119.308 120.500 -0.147 0.000 2.275 540 R HA 0.129 4.470 4.340 0.001 0.000 0.199 540 R C -0.643 175.449 176.300 -0.348 0.000 0.989 540 R CA 0.080 55.993 56.100 -0.313 0.000 1.016 540 R CB -0.608 29.373 30.300 -0.531 0.000 0.918 540 R HN 0.532 nan 8.270 nan 0.000 0.473 541 F N -0.232 119.790 119.950 0.121 0.000 2.391 541 F HA 0.155 4.682 4.527 0.001 0.000 0.359 541 F C 1.553 177.434 175.800 0.135 0.000 1.122 541 F CA -0.510 57.601 58.000 0.184 0.000 1.120 541 F CB 1.598 40.701 39.000 0.171 0.000 1.142 541 F HN -0.328 nan 8.300 nan 0.000 0.483 542 V N 3.384 123.484 119.914 0.310 0.000 3.041 542 V HA 0.036 4.156 4.120 0.001 0.000 0.260 542 V C 0.376 176.506 176.094 0.061 0.000 1.105 542 V CA 1.265 63.671 62.300 0.177 0.000 1.125 542 V CB -0.544 31.396 31.823 0.195 0.000 0.730 542 V HN 0.733 nan 8.190 nan 0.000 0.479 543 K N 0.434 120.849 120.400 0.024 0.000 2.523 543 K HA 0.464 4.784 4.320 0.001 0.000 0.257 543 K C -1.057 175.469 176.600 -0.124 0.000 0.932 543 K CA -0.611 55.509 56.287 -0.277 0.000 0.812 543 K CB 1.821 33.704 32.500 -1.028 0.000 1.326 543 K HN 0.214 nan 8.250 nan 0.000 0.433 544 Q N 4.743 124.458 119.800 -0.142 0.000 2.323 544 Q HA 0.489 4.830 4.340 0.001 0.000 0.271 544 Q C -1.517 174.407 176.000 -0.127 0.000 1.048 544 Q CA -0.751 55.019 55.803 -0.054 0.000 0.792 544 Q CB 1.481 30.195 28.738 -0.040 0.000 1.280 544 Q HN 0.644 nan 8.270 nan 0.000 0.441 545 I N 3.371 123.898 120.570 -0.072 0.000 2.418 545 I HA 0.317 4.487 4.170 0.001 0.000 0.287 545 I C -0.944 174.992 176.117 -0.302 0.000 1.008 545 I CA -0.865 60.246 61.300 -0.315 0.000 1.104 545 I CB 1.797 39.458 38.000 -0.565 0.000 1.264 545 I HN 0.539 nan 8.210 nan 0.000 0.438 546 D N 6.891 127.072 120.400 -0.365 0.000 2.274 546 D HA 0.348 4.988 4.640 0.001 0.000 0.239 546 D C -0.739 175.325 176.300 -0.394 0.000 1.104 546 D CA 0.043 53.909 54.000 -0.224 0.000 0.840 546 D CB 1.371 42.086 40.800 -0.141 0.000 1.100 546 D HN 0.096 nan 8.370 nan 0.000 0.477 547 F N 1.768 121.656 119.950 -0.105 0.000 2.420 547 F HA 0.432 4.960 4.527 0.001 0.000 0.342 547 F C 0.954 176.704 175.800 -0.084 0.000 1.113 547 F CA -0.683 57.253 58.000 -0.107 0.000 1.059 547 F CB 1.287 40.232 39.000 -0.093 0.000 1.128 547 F HN -0.107 nan 8.300 nan 0.000 0.475 548 R N 2.786 123.309 120.500 0.039 0.000 2.575 548 R HA 0.446 4.786 4.340 0.001 0.000 0.293 548 R C -2.831 173.453 176.300 -0.028 0.000 0.983 548 R CA -2.035 54.062 56.100 -0.006 0.000 0.887 548 R CB 1.677 31.947 30.300 -0.051 0.000 1.184 548 R HN 0.295 nan 8.270 nan 0.000 0.445 549 P HA 0.015 nan 4.420 nan 0.000 0.268 549 P C -1.010 176.206 177.300 -0.139 0.000 1.204 549 P CA 0.046 63.106 63.100 -0.067 0.000 0.768 549 P CB 0.618 32.286 31.700 -0.054 0.000 0.842 550 K N 2.303 122.564 120.400 -0.232 0.000 2.259 550 K HA 0.231 4.551 4.320 0.001 0.000 0.252 550 K C 0.476 176.811 176.600 -0.442 0.000 0.936 550 K CA -0.701 55.346 56.287 -0.399 0.000 0.810 550 K CB 1.804 33.882 32.500 -0.702 0.000 1.143 550 K HN 0.359 nan 8.250 nan 0.000 0.427 551 D N 1.418 121.582 120.400 -0.394 0.000 2.097 551 D HA -0.156 4.484 4.640 0.001 0.000 0.197 551 D C 1.805 177.789 176.300 -0.527 0.000 0.984 551 D CA 1.843 55.578 54.000 -0.441 0.000 0.826 551 D CB 0.025 40.676 40.800 -0.248 0.000 0.973 551 D HN 0.637 nan 8.370 nan 0.000 0.460 552 Y N 0.839 121.027 120.300 -0.187 0.000 2.224 552 Y HA -0.042 4.508 4.550 0.001 0.000 0.289 552 Y C 2.291 178.177 175.900 -0.025 0.000 1.146 552 Y CA 0.507 58.563 58.100 -0.072 0.000 1.182 552 Y CB -1.017 37.411 38.460 -0.054 0.000 0.983 552 Y HN -0.122 nan 8.280 nan 0.000 0.524 553 L N 0.470 121.484 121.223 -0.347 0.000 2.141 553 L HA -0.143 4.198 4.340 0.001 0.000 0.209 553 L C 2.786 179.783 176.870 0.212 0.000 1.094 553 L CA 1.705 56.548 54.840 0.005 0.000 0.763 553 L CB -0.440 41.480 42.059 -0.231 0.000 0.908 553 L HN 0.269 nan 8.230 nan 0.000 0.437 554 K N -0.882 119.495 120.400 -0.039 0.000 2.062 554 K HA -0.169 4.152 4.320 0.001 0.000 0.205 554 K C 2.193 178.819 176.600 0.043 0.000 1.051 554 K CA 1.006 57.274 56.287 -0.031 0.000 0.941 554 K CB 0.045 32.454 32.500 -0.151 0.000 0.719 554 K HN 0.302 nan 8.250 nan 0.000 0.440 555 H N 0.069 119.167 119.070 0.047 0.000 2.387 555 H HA -0.132 4.425 4.556 0.001 0.000 0.299 555 H C 2.366 177.725 175.328 0.051 0.000 1.090 555 H CA 1.082 57.155 56.048 0.041 0.000 1.332 555 H CB -0.850 28.942 29.762 0.051 0.000 1.386 555 H HN 0.338 nan 8.280 nan 0.000 0.516 556 C N 0.711 120.149 119.300 0.229 0.000 2.432 556 C HA -0.102 4.359 4.460 0.001 0.000 0.277 556 C C 2.858 177.878 174.990 0.051 0.000 1.249 556 C CA 0.589 59.718 59.018 0.185 0.000 1.725 556 C CB -1.345 26.593 27.740 0.331 0.000 2.028 556 C HN 0.443 nan 8.230 nan 0.000 0.477 557 L N 0.506 121.726 121.223 -0.006 0.000 2.083 557 L HA -0.139 4.202 4.340 0.001 0.000 0.209 557 L C 2.690 179.478 176.870 -0.136 0.000 1.083 557 L CA 1.892 56.612 54.840 -0.199 0.000 0.752 557 L CB -0.881 41.019 42.059 -0.265 0.000 0.899 557 L HN 0.469 nan 8.230 nan 0.000 0.433 558 E N 0.154 120.333 120.200 -0.034 0.000 2.160 558 E HA -0.225 4.126 4.350 0.001 0.000 0.195 558 E C 1.707 178.291 176.600 -0.027 0.000 0.991 558 E CA 1.039 57.429 56.400 -0.016 0.000 0.810 558 E CB -0.011 29.718 29.700 0.048 0.000 0.742 558 E HN 0.340 nan 8.360 nan 0.000 0.466 559 R N -0.387 120.103 120.500 -0.017 0.000 2.393 559 R HA 0.187 4.527 4.340 0.001 0.000 0.244 559 R C 0.051 176.332 176.300 -0.031 0.000 0.920 559 R CA 0.111 56.208 56.100 -0.006 0.000 1.076 559 R CB 0.915 31.231 30.300 0.027 0.000 1.119 559 R HN -0.145 nan 8.270 nan 0.000 0.524 560 S N -0.151 115.458 115.700 -0.152 0.000 2.794 560 S HA 0.110 4.580 4.470 0.001 0.000 0.244 560 S C 0.227 174.457 174.600 -0.617 0.000 1.045 560 S CA -0.459 57.509 58.200 -0.387 0.000 1.114 560 S CB 0.658 63.556 63.200 -0.503 0.000 1.085 560 S HN 0.131 nan 8.310 nan 0.000 0.488 561 E N 1.541 121.574 120.200 -0.279 0.000 2.233 561 E HA -0.276 4.075 4.350 0.001 0.000 0.210 561 E C 1.412 177.855 176.600 -0.262 0.000 1.046 561 E CA 2.215 58.484 56.400 -0.219 0.000 0.844 561 E CB -0.691 28.967 29.700 -0.070 0.000 0.741 561 E HN 0.843 nan 8.360 nan 0.000 0.465 562 F N -0.101 119.790 119.950 -0.099 0.000 2.236 562 F HA -0.144 4.384 4.527 0.001 0.000 0.302 562 F C 1.723 177.406 175.800 -0.195 0.000 1.073 562 F CA 0.905 58.834 58.000 -0.119 0.000 1.336 562 F CB -0.704 38.241 39.000 -0.092 0.000 1.040 562 F HN -0.059 nan 8.300 nan 0.000 0.507 563 L N -0.149 120.609 121.223 -0.774 0.000 2.191 563 L HA -0.144 4.197 4.340 0.001 0.000 0.212 563 L C 2.296 178.918 176.870 -0.413 0.000 1.103 563 L CA 1.038 55.535 54.840 -0.573 0.000 0.769 563 L CB -0.465 41.141 42.059 -0.755 0.000 0.908 563 L HN 0.342 nan 8.230 nan 0.000 0.438 564 L N -1.505 119.507 121.223 -0.351 0.000 2.349 564 L HA -0.003 4.338 4.340 0.001 0.000 0.200 564 L C 2.395 179.173 176.870 -0.155 0.000 1.064 564 L CA 0.366 55.054 54.840 -0.253 0.000 0.821 564 L CB -0.287 41.629 42.059 -0.239 0.000 1.027 564 L HN 0.091 nan 8.230 nan 0.000 0.476 565 E N 0.942 121.071 120.200 -0.119 0.000 2.160 565 E HA -0.222 4.129 4.350 0.001 0.000 0.195 565 E C 1.293 177.873 176.600 -0.033 0.000 0.991 565 E CA 1.100 57.467 56.400 -0.055 0.000 0.810 565 E CB -0.010 29.676 29.700 -0.023 0.000 0.742 565 E HN 0.389 nan 8.360 nan 0.000 0.466 566 K N 0.357 120.731 120.400 -0.044 0.000 2.410 566 K HA 0.165 4.485 4.320 0.001 0.000 0.200 566 K C -0.430 176.130 176.600 -0.067 0.000 1.023 566 K CA -0.167 56.106 56.287 -0.022 0.000 1.149 566 K CB 0.396 32.895 32.500 -0.001 0.000 0.859 566 K HN 0.004 nan 8.250 nan 0.000 0.514 567 R N 0.532 120.972 120.500 -0.101 0.000 3.188 567 R HA -0.206 4.134 4.340 0.001 0.000 0.247 567 R C 0.537 176.744 176.300 -0.154 0.000 0.918 567 R CA 0.182 56.223 56.100 -0.098 0.000 0.629 567 R CB -2.304 27.986 30.300 -0.015 0.000 1.087 567 R HN 0.326 nan 8.270 nan 0.000 0.462 568 I N 0.221 120.594 120.570 -0.327 0.000 2.556 568 I HA -0.138 4.033 4.170 0.001 0.000 0.251 568 I C 2.280 178.254 176.117 -0.238 0.000 1.105 568 I CA 1.026 61.996 61.300 -0.551 0.000 1.436 568 I CB -0.048 37.432 38.000 -0.867 0.000 1.139 568 I HN 0.386 nan 8.210 nan 0.000 0.438 569 I N -0.924 119.518 120.570 -0.213 0.000 3.334 569 I HA -0.141 4.029 4.170 0.001 0.000 0.282 569 I C 1.259 177.379 176.117 0.005 0.000 1.313 569 I CA 1.050 62.304 61.300 -0.077 0.000 1.396 569 I CB -0.394 37.478 38.000 -0.214 0.000 1.054 569 I HN 0.257 nan 8.210 nan 0.000 0.495 570 Q N 0.689 120.481 119.800 -0.014 0.000 2.247 570 Q HA 0.274 4.614 4.340 0.001 0.000 0.211 570 Q C 0.830 176.874 176.000 0.073 0.000 0.861 570 Q CA -0.081 55.737 55.803 0.025 0.000 0.949 570 Q CB 0.643 29.377 28.738 -0.007 0.000 1.115 570 Q HN 0.436 nan 8.270 nan 0.000 0.507 571 S N -0.203 115.569 115.700 0.120 0.000 2.545 571 S HA 0.375 4.845 4.470 0.001 0.000 0.275 571 S C 1.292 176.005 174.600 0.189 0.000 1.299 571 S CA -0.173 58.146 58.200 0.199 0.000 1.048 571 S CB 1.059 64.501 63.200 0.404 0.000 0.938 571 S HN 0.440 nan 8.310 nan 0.000 0.496 572 G N 4.153 113.037 108.800 0.140 0.000 2.509 572 G HA2 -0.063 3.897 3.960 0.001 0.000 0.218 572 G HA3 -0.063 3.897 3.960 0.001 0.000 0.218 572 G C 1.160 176.121 174.900 0.101 0.000 1.124 572 G CA 0.368 45.538 45.100 0.116 0.000 0.776 572 G HN 0.789 nan 8.290 nan 0.000 0.547 573 I N 1.043 121.682 120.570 0.114 0.000 2.394 573 I HA -0.125 4.045 4.170 0.001 0.000 0.251 573 I C 3.145 179.347 176.117 0.142 0.000 1.136 573 I CA 0.759 62.082 61.300 0.039 0.000 1.425 573 I CB -0.048 37.897 38.000 -0.092 0.000 1.079 573 I HN 0.246 nan 8.210 nan 0.000 0.425 574 A N 0.760 123.772 122.820 0.320 0.000 1.969 574 A HA -0.103 4.217 4.320 0.001 0.000 0.218 574 A C 2.265 179.976 177.584 0.212 0.000 1.169 574 A CA 1.158 53.397 52.037 0.336 0.000 0.635 574 A CB -0.517 18.682 19.000 0.332 0.000 0.810 574 A HN 0.374 nan 8.150 nan 0.000 0.445 575 L N -1.249 120.077 121.223 0.172 0.000 2.131 575 L HA -0.071 4.269 4.340 0.001 0.000 0.206 575 L C 2.476 179.408 176.870 0.103 0.000 1.087 575 L CA 0.736 55.669 54.840 0.156 0.000 0.767 575 L CB -0.425 41.727 42.059 0.155 0.000 0.917 575 L HN 0.437 nan 8.230 nan 0.000 0.441 576 L N -0.029 121.197 121.223 0.005 0.000 2.093 576 L HA -0.176 4.164 4.340 0.001 0.000 0.208 576 L C 2.266 179.095 176.870 -0.069 0.000 1.085 576 L CA 1.579 56.336 54.840 -0.140 0.000 0.755 576 L CB -0.441 41.428 42.059 -0.317 0.000 0.904 576 L HN 0.100 nan 8.230 nan 0.000 0.435 577 L N -1.289 119.911 121.223 -0.039 0.000 2.046 577 L HA -0.260 4.080 4.340 0.001 0.000 0.208 577 L C 2.611 179.551 176.870 0.117 0.000 1.077 577 L CA 1.879 56.704 54.840 -0.025 0.000 0.747 577 L CB -0.247 41.806 42.059 -0.009 0.000 0.896 577 L HN 0.442 nan 8.230 nan 0.000 0.432 578 M N -0.686 119.035 119.600 0.202 0.000 2.086 578 M HA -0.256 4.225 4.480 0.001 0.000 0.261 578 M C 2.210 178.777 176.300 0.446 0.000 1.067 578 M CA 1.813 57.338 55.300 0.374 0.000 1.116 578 M CB -0.070 32.749 32.600 0.364 0.000 1.348 578 M HN 0.180 nan 8.290 nan 0.000 0.407 579 L N 0.339 121.752 121.223 0.316 0.000 1.990 579 L HA -0.282 4.058 4.340 0.001 0.000 0.213 579 L C 2.467 179.578 176.870 0.403 0.000 1.072 579 L CA 1.679 56.720 54.840 0.335 0.000 0.755 579 L CB -0.834 41.396 42.059 0.285 0.000 0.889 579 L HN 0.414 nan 8.230 nan 0.000 0.432 580 I N -1.234 119.530 120.570 0.324 0.000 2.248 580 I HA -0.378 3.792 4.170 0.001 0.000 0.248 580 I C 2.373 178.634 176.117 0.239 0.000 1.107 580 I CA 1.681 63.117 61.300 0.227 0.000 1.373 580 I CB -0.403 37.643 38.000 0.076 0.000 1.055 580 I HN 0.571 nan 8.210 nan 0.000 0.418 581 W N 0.299 121.612 121.300 0.021 0.000 2.476 581 W HA -0.163 4.497 4.660 0.001 0.000 0.281 581 W C 1.853 178.238 176.519 -0.223 0.000 1.230 581 W CA 1.066 58.323 57.345 -0.146 0.000 1.287 581 W CB 0.015 29.307 29.460 -0.280 0.000 1.108 581 W HN 0.119 nan 8.180 nan 0.000 0.567 582 Y N 0.305 120.630 120.300 0.041 0.000 2.422 582 Y HA 0.183 4.733 4.550 0.001 0.000 0.291 582 Y C 1.416 177.299 175.900 -0.029 0.000 1.144 582 Y CA 0.530 58.595 58.100 -0.058 0.000 1.208 582 Y CB -0.481 38.034 38.460 0.091 0.000 1.195 582 Y HN -0.543 nan 8.280 nan 0.000 0.535 583 R N 2.415 123.053 120.500 0.231 0.000 2.643 583 R HA 0.140 4.481 4.340 0.001 0.000 0.270 583 R C -2.597 173.801 176.300 0.163 0.000 1.061 583 R CA -1.851 54.327 56.100 0.131 0.000 1.107 583 R CB -0.730 29.608 30.300 0.064 0.000 0.999 583 R HN 0.085 nan 8.270 nan 0.000 0.460 584 P HA 0.023 nan 4.420 nan 0.000 0.276 584 P C 0.907 178.342 177.300 0.226 0.000 1.230 584 P CA -0.193 62.965 63.100 0.097 0.000 0.776 584 P CB 0.782 32.497 31.700 0.025 0.000 0.888 585 V N 3.536 123.580 119.914 0.217 0.000 2.370 585 V HA -0.314 3.807 4.120 0.001 0.000 0.252 585 V C 2.488 178.776 176.094 0.324 0.000 1.068 585 V CA 2.872 65.335 62.300 0.271 0.000 1.061 585 V CB -1.655 30.233 31.823 0.108 0.000 0.656 585 V HN 0.698 nan 8.190 nan 0.000 0.455 586 A N -1.122 121.814 122.820 0.194 0.000 2.239 586 A HA -0.130 4.190 4.320 0.001 0.000 0.209 586 A C 2.116 179.797 177.584 0.161 0.000 1.171 586 A CA 1.203 53.336 52.037 0.161 0.000 0.768 586 A CB -0.463 18.597 19.000 0.099 0.000 0.790 586 A HN 0.631 nan 8.150 nan 0.000 0.478 587 E N -1.468 118.822 120.200 0.150 0.000 2.435 587 E HA 0.086 4.437 4.350 0.001 0.000 0.195 587 E C -0.486 176.113 176.600 -0.002 0.000 1.029 587 E CA -0.154 56.258 56.400 0.020 0.000 0.865 587 E CB 0.063 29.650 29.700 -0.188 0.000 0.833 587 E HN 0.604 nan 8.360 nan 0.000 0.510 588 F N 0.271 120.308 119.950 0.145 0.000 2.411 588 F HA 0.456 4.983 4.527 0.001 0.000 0.324 588 F C 0.661 176.539 175.800 0.129 0.000 1.086 588 F CA -0.998 57.106 58.000 0.173 0.000 1.028 588 F CB 0.561 39.667 39.000 0.177 0.000 1.284 588 F HN -0.206 nan 8.300 nan 0.000 0.501 589 A N 0.920 123.932 122.820 0.320 0.000 2.425 589 A HA 0.155 4.475 4.320 0.001 0.000 0.249 589 A C 1.257 178.944 177.584 0.172 0.000 1.084 589 A CA -0.261 51.888 52.037 0.187 0.000 0.781 589 A CB 0.339 19.417 19.000 0.131 0.000 1.019 589 A HN 0.957 nan 8.150 nan 0.000 0.490 590 Q N 2.472 122.344 119.800 0.121 0.000 2.012 590 Q HA -0.258 4.082 4.340 0.001 0.000 0.211 590 Q C 2.099 178.151 176.000 0.088 0.000 1.009 590 Q CA 2.968 58.829 55.803 0.096 0.000 0.866 590 Q CB -0.375 28.404 28.738 0.069 0.000 0.945 590 Q HN 0.946 nan 8.270 nan 0.000 0.414 591 S N -0.514 115.232 115.700 0.077 0.000 2.409 591 S HA -0.219 4.251 4.470 0.001 0.000 0.237 591 S C 1.775 176.422 174.600 0.077 0.000 1.060 591 S CA 1.778 60.018 58.200 0.067 0.000 1.052 591 S CB -0.369 62.867 63.200 0.060 0.000 0.871 591 S HN 0.542 nan 8.310 nan 0.000 0.465 592 I N 0.113 120.747 120.570 0.105 0.000 3.427 592 I HA 0.006 4.176 4.170 0.001 0.000 0.288 592 I C 2.363 178.512 176.117 0.052 0.000 1.249 592 I CA 0.229 61.591 61.300 0.102 0.000 1.421 592 I CB -0.166 37.935 38.000 0.169 0.000 1.086 592 I HN 0.398 nan 8.210 nan 0.000 0.448 593 Q N 0.273 120.111 119.800 0.063 0.000 2.133 593 Q HA -0.233 4.108 4.340 0.001 0.000 0.208 593 Q C 2.253 178.250 176.000 -0.006 0.000 0.991 593 Q CA 2.180 57.993 55.803 0.017 0.000 0.867 593 Q CB -0.130 28.651 28.738 0.072 0.000 0.911 593 Q HN 0.411 nan 8.270 nan 0.000 0.417 594 S N 0.268 115.979 115.700 0.019 0.000 2.383 594 S HA -0.190 4.280 4.470 0.001 0.000 0.229 594 S C 1.764 176.373 174.600 0.014 0.000 1.030 594 S CA 1.252 59.461 58.200 0.015 0.000 1.002 594 S CB -0.191 63.022 63.200 0.021 0.000 0.829 594 S HN 0.301 nan 8.310 nan 0.000 0.467 595 R N 0.253 120.771 120.500 0.030 0.000 2.153 595 R HA 0.094 4.434 4.340 0.001 0.000 0.218 595 R C 1.857 178.214 176.300 0.096 0.000 1.072 595 R CA 0.668 56.811 56.100 0.071 0.000 0.990 595 R CB -0.061 30.299 30.300 0.100 0.000 0.889 595 R HN 0.283 nan 8.270 nan 0.000 0.452 596 I N 0.205 120.757 120.570 -0.030 0.000 2.233 596 I HA -0.180 3.990 4.170 0.001 0.000 0.243 596 I C 2.225 178.323 176.117 -0.031 0.000 1.093 596 I CA 1.016 62.237 61.300 -0.130 0.000 1.380 596 I CB -0.892 36.773 38.000 -0.557 0.000 1.067 596 I HN -0.003 nan 8.210 nan 0.000 0.413 597 V N 0.925 120.816 119.914 -0.038 0.000 2.380 597 V HA -0.293 3.827 4.120 0.001 0.000 0.251 597 V C 2.539 178.637 176.094 0.007 0.000 1.063 597 V CA 1.890 64.184 62.300 -0.010 0.000 1.055 597 V CB -0.723 31.095 31.823 -0.009 0.000 0.657 597 V HN 0.452 nan 8.190 nan 0.000 0.455 598 E N -1.373 118.827 120.200 0.001 0.000 2.110 598 E HA -0.255 4.096 4.350 0.001 0.000 0.193 598 E C 2.032 178.575 176.600 -0.095 0.000 0.988 598 E CA 1.697 58.063 56.400 -0.057 0.000 0.804 598 E CB -0.134 29.520 29.700 -0.078 0.000 0.745 598 E HN 0.747 nan 8.360 nan 0.000 0.458 599 W N 0.684 121.961 121.300 -0.038 0.000 2.453 599 W HA 0.027 4.687 4.660 0.000 0.000 0.289 599 W C 2.269 178.791 176.519 0.005 0.000 1.215 599 W CA 0.590 57.923 57.345 -0.021 0.000 1.297 599 W CB 0.218 29.654 29.460 -0.040 0.000 1.113 599 W HN -0.036 nan 8.180 nan 0.000 0.551 600 K N 0.371 120.896 120.400 0.209 0.000 2.032 600 K HA -0.207 4.113 4.320 0.001 0.000 0.209 600 K C 1.700 178.368 176.600 0.114 0.000 1.048 600 K CA 1.832 58.208 56.287 0.147 0.000 0.927 600 K CB -0.299 32.236 32.500 0.058 0.000 0.712 600 K HN 0.160 nan 8.250 nan 0.000 0.441 601 E N 0.289 120.520 120.200 0.052 0.000 2.023 601 E HA -0.223 4.127 4.350 0.001 0.000 0.196 601 E C 2.177 178.794 176.600 0.030 0.000 1.003 601 E CA 0.897 57.309 56.400 0.020 0.000 0.809 601 E CB -0.015 29.673 29.700 -0.020 0.000 0.755 601 E HN 0.129 nan 8.360 nan 0.000 0.449 602 R N 0.806 121.300 120.500 -0.011 0.000 2.143 602 R HA -0.222 4.118 4.340 0.001 0.000 0.239 602 R C 2.292 178.651 176.300 0.098 0.000 1.126 602 R CA 1.554 57.632 56.100 -0.037 0.000 0.927 602 R CB -0.869 29.313 30.300 -0.197 0.000 0.860 602 R HN 0.153 nan 8.270 nan 0.000 0.433 603 L N 1.713 123.073 121.223 0.228 0.000 1.990 603 L HA -0.218 4.123 4.340 0.001 0.000 0.213 603 L C 2.242 179.370 176.870 0.430 0.000 1.072 603 L CA 1.906 56.982 54.840 0.393 0.000 0.755 603 L CB -1.154 41.182 42.059 0.462 0.000 0.889 603 L HN 0.252 nan 8.230 nan 0.000 0.432 604 D N -0.644 119.935 120.400 0.298 0.000 2.149 604 D HA -0.236 4.405 4.640 0.001 0.000 0.198 604 D C 2.079 178.462 176.300 0.139 0.000 0.990 604 D CA 1.066 55.196 54.000 0.216 0.000 0.839 604 D CB 0.034 40.881 40.800 0.079 0.000 0.948 604 D HN 0.341 nan 8.370 nan 0.000 0.460 605 K N 0.774 121.221 120.400 0.079 0.000 2.504 605 K HA -0.076 4.244 4.320 0.001 0.000 0.195 605 K C 1.319 177.892 176.600 -0.046 0.000 1.036 605 K CA 0.787 57.080 56.287 0.010 0.000 0.984 605 K CB 0.301 32.791 32.500 -0.015 0.000 0.788 605 K HN 0.078 nan 8.250 nan 0.000 0.488 606 E N -1.082 119.080 120.200 -0.065 0.000 2.474 606 E HA 0.122 4.473 4.350 0.001 0.000 0.215 606 E C -0.835 175.366 176.600 -0.665 0.000 0.867 606 E CA -0.086 56.084 56.400 -0.383 0.000 1.135 606 E CB 0.647 30.018 29.700 -0.548 0.000 1.147 606 E HN 0.040 nan 8.360 nan 0.000 0.534 607 F N 0.869 120.876 119.950 0.095 0.000 2.539 607 F HA 0.250 4.777 4.527 0.001 0.000 0.318 607 F C 0.253 176.190 175.800 0.228 0.000 1.135 607 F CA -1.103 56.972 58.000 0.125 0.000 0.915 607 F CB 1.764 40.781 39.000 0.029 0.000 1.176 607 F HN -0.223 nan 8.300 nan 0.000 0.440 608 S N 2.742 118.641 115.700 0.331 0.000 2.672 608 S HA 0.470 4.941 4.470 0.001 0.000 0.276 608 S C 0.924 175.731 174.600 0.344 0.000 1.207 608 S CA -0.791 57.564 58.200 0.258 0.000 1.002 608 S CB 1.269 64.557 63.200 0.147 0.000 0.998 608 S HN 0.791 nan 8.310 nan 0.000 0.542 609 L N 1.583 122.954 121.223 0.246 0.000 2.042 609 L HA -0.139 4.202 4.340 0.001 0.000 0.210 609 L C 3.010 180.036 176.870 0.261 0.000 1.076 609 L CA 1.799 56.797 54.840 0.264 0.000 0.749 609 L CB -0.697 41.427 42.059 0.109 0.000 0.893 609 L HN 1.018 nan 8.230 nan 0.000 0.432 610 S N -1.357 114.444 115.700 0.169 0.000 2.399 610 S HA -0.134 4.337 4.470 0.001 0.000 0.231 610 S C 1.832 176.516 174.600 0.140 0.000 1.022 610 S CA 1.129 59.403 58.200 0.123 0.000 0.983 610 S CB -0.660 62.580 63.200 0.068 0.000 0.803 610 S HN 0.195 nan 8.310 nan 0.000 0.480 611 V N 0.861 120.890 119.914 0.191 0.000 2.270 611 V HA -0.122 3.998 4.120 0.001 0.000 0.245 611 V C 2.285 178.510 176.094 0.219 0.000 1.043 611 V CA 2.017 64.435 62.300 0.197 0.000 1.014 611 V CB -1.076 30.893 31.823 0.243 0.000 0.645 611 V HN 0.646 nan 8.190 nan 0.000 0.447 612 Y N 0.679 121.078 120.300 0.164 0.000 2.224 612 Y HA -0.229 4.322 4.550 0.001 0.000 0.289 612 Y C 2.648 178.621 175.900 0.123 0.000 1.146 612 Y CA 1.728 59.884 58.100 0.093 0.000 1.182 612 Y CB -0.232 38.319 38.460 0.151 0.000 0.983 612 Y HN 0.172 nan 8.280 nan 0.000 0.524 613 Q N 0.865 120.737 119.800 0.121 0.000 2.170 613 Q HA -0.209 4.132 4.340 0.001 0.000 0.203 613 Q C 2.236 178.238 176.000 0.002 0.000 0.976 613 Q CA 1.779 57.596 55.803 0.023 0.000 0.858 613 Q CB -0.335 28.467 28.738 0.107 0.000 0.907 613 Q HN 0.560 nan 8.270 nan 0.000 0.433 614 K N -0.186 120.236 120.400 0.035 0.000 2.097 614 K HA -0.039 4.281 4.320 0.001 0.000 0.205 614 K C 2.120 178.786 176.600 0.109 0.000 1.050 614 K CA 0.841 57.172 56.287 0.074 0.000 0.938 614 K CB 0.037 32.572 32.500 0.057 0.000 0.718 614 K HN 0.117 nan 8.250 nan 0.000 0.442 615 M N 0.672 120.281 119.600 0.015 0.000 2.080 615 M HA -0.209 4.271 4.480 0.001 0.000 0.260 615 M C 2.022 178.308 176.300 -0.023 0.000 1.068 615 M CA 1.781 57.083 55.300 0.003 0.000 1.109 615 M CB -0.291 32.275 32.600 -0.057 0.000 1.342 615 M HN 0.047 nan 8.290 nan 0.000 0.405 616 K N -0.316 119.996 120.400 -0.145 0.000 2.097 616 K HA -0.171 4.150 4.320 0.001 0.000 0.206 616 K C 1.852 178.451 176.600 -0.002 0.000 1.049 616 K CA 1.415 57.641 56.287 -0.102 0.000 0.933 616 K CB -0.362 32.041 32.500 -0.162 0.000 0.717 616 K HN 0.235 nan 8.250 nan 0.000 0.442 617 F N 2.688 122.591 119.950 -0.079 0.000 2.146 617 F HA -0.148 4.379 4.527 0.001 0.000 0.298 617 F C 1.738 177.517 175.800 -0.035 0.000 1.096 617 F CA 1.273 59.239 58.000 -0.056 0.000 1.275 617 F CB -0.125 38.853 39.000 -0.036 0.000 1.008 617 F HN -0.002 nan 8.300 nan 0.000 0.480 618 N N 0.531 119.283 118.700 0.088 0.000 2.120 618 N HA -0.156 4.584 4.740 0.001 0.000 0.188 618 N C 2.091 177.576 175.510 -0.041 0.000 1.024 618 N CA 1.685 54.748 53.050 0.022 0.000 0.852 618 N CB -0.794 37.770 38.487 0.128 0.000 1.003 618 N HN 0.251 nan 8.380 nan 0.000 0.424 619 V N 1.680 121.596 119.914 0.003 0.000 2.295 619 V HA -0.213 3.907 4.120 0.001 0.000 0.246 619 V C 2.436 178.521 176.094 -0.015 0.000 1.049 619 V CA 1.792 64.129 62.300 0.062 0.000 1.024 619 V CB -1.025 30.834 31.823 0.059 0.000 0.648 619 V HN 0.298 nan 8.190 nan 0.000 0.447 620 A N -0.417 122.264 122.820 -0.231 0.000 1.917 620 A HA -0.240 4.080 4.320 0.001 0.000 0.219 620 A C 2.096 179.390 177.584 -0.483 0.000 1.182 620 A CA 2.148 53.866 52.037 -0.531 0.000 0.633 620 A CB -0.450 18.241 19.000 -0.515 0.000 0.819 620 A HN 0.442 nan 8.150 nan 0.000 0.448 621 M N -0.975 118.371 119.600 -0.423 0.000 2.618 621 M HA 0.120 4.600 4.480 0.001 0.000 0.240 621 M C 1.288 177.554 176.300 -0.057 0.000 1.123 621 M CA 0.724 55.848 55.300 -0.293 0.000 1.060 621 M CB -1.304 31.051 32.600 -0.409 0.000 1.535 621 M HN 0.735 nan 8.290 nan 0.000 0.507 622 G N 2.737 111.562 108.800 0.041 0.000 2.359 622 G HA2 -0.230 3.731 3.960 0.001 0.000 0.298 622 G HA3 -0.230 3.731 3.960 0.001 0.000 0.298 622 G C 0.601 175.571 174.900 0.118 0.000 1.030 622 G CA 0.685 45.890 45.100 0.174 0.000 1.149 622 G HN 0.705 nan 8.290 nan 0.000 0.512 623 I N -3.642 116.972 120.570 0.074 0.000 4.592 623 I HA 0.617 4.788 4.170 0.001 0.000 0.329 623 I C 0.936 177.097 176.117 0.074 0.000 1.309 623 I CA 0.149 61.486 61.300 0.062 0.000 1.243 623 I CB 1.120 39.147 38.000 0.045 0.000 1.241 623 I HN 1.294 nan 8.210 nan 0.000 0.434 624 G N 1.653 110.508 108.800 0.092 0.000 2.486 624 G HA2 0.026 3.986 3.960 0.001 0.000 0.220 624 G HA3 0.026 3.986 3.960 0.001 0.000 0.220 624 G C 0.031 175.016 174.900 0.141 0.000 1.313 624 G CA -0.292 44.870 45.100 0.105 0.000 1.187 624 G HN -0.037 nan 8.290 nan 0.000 0.599 625 V N 2.165 122.175 119.914 0.159 0.000 2.280 625 V HA -0.308 3.813 4.120 0.001 0.000 0.258 625 V C 2.731 178.932 176.094 0.179 0.000 1.081 625 V CA 2.452 64.859 62.300 0.177 0.000 1.070 625 V CB -0.599 31.357 31.823 0.222 0.000 0.666 625 V HN 0.698 nan 8.190 nan 0.000 0.450 626 L N -0.367 120.988 121.223 0.219 0.000 2.627 626 L HA 0.124 4.464 4.340 0.001 0.000 0.233 626 L C 0.689 177.635 176.870 0.127 0.000 1.144 626 L CA -0.159 54.780 54.840 0.165 0.000 0.892 626 L CB -0.627 41.522 42.059 0.149 0.000 1.039 626 L HN 0.356 nan 8.230 nan 0.000 0.442 627 D N 0.000 120.476 120.400 0.127 0.000 6.856 627 D HA 0.000 4.640 4.640 0.001 0.000 0.175 627 D CA 0.000 54.063 54.000 0.105 0.000 0.868 627 D CB 0.000 40.862 40.800 0.103 0.000 0.688 627 D HN 0.000 nan 8.370 nan 0.000 0.683