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 3mtc_1_A DATA FIRST_RESID 258 DATA SEQUENCE MYTYIQNFRF FAGTYNVNGQ SPKECLRLWL SNGIQAPDVY CVGFQELDLS DATA SEQUENCE KEAFFFHDTP KEEEWFKAVS EGLHPDAKYA KVKLIRLVGI MLLLYVKQEH DATA SEQUENCE AAYISEVEAE TVGTGIMGRM GNKGGVAIRF QFHNTSICVV NSHLAAHIEE DATA SEQUENCE YERRNQDYKD ICSRMQFCQP DPSLPPLTIS NHDVILWLGD LNYRIEELDV DATA SEQUENCE EKVKKLIEEK DFQMLYAYDQ LKIQVAAKTV FEGFTEGELT FQPTYKYDTG DATA SEQUENCE SDDWDTSEKC RAPAWCDRIL WKGKNITQLS YQSHMALKTS DHKPVSSVFD DATA SEQUENCE IGVRVVAHHH 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 258 M HA 0.000 nan 4.480 nan 0.000 0.227 258 M C 0.000 176.098 176.300 -0.337 0.000 1.140 258 M CA 0.000 55.200 55.300 -0.167 0.000 0.988 258 M CB 0.000 32.564 32.600 -0.061 0.000 1.302 259 Y N 0.449 120.749 120.300 -0.001 0.000 2.429 259 Y HA 0.785 5.335 4.550 0.000 0.000 0.342 259 Y C 0.151 176.094 175.900 0.072 0.000 1.004 259 Y CA -0.143 57.972 58.100 0.026 0.000 1.075 259 Y CB 2.419 40.892 38.460 0.021 0.000 1.214 259 Y HN 0.788 nan 8.280 nan 0.000 0.455 260 T N -0.001 114.677 114.554 0.207 0.000 2.912 260 T HA 0.751 5.101 4.350 0.000 0.000 0.288 260 T C -1.220 173.598 174.700 0.196 0.000 1.030 260 T CA -0.742 61.441 62.100 0.138 0.000 1.020 260 T CB 1.451 70.326 68.868 0.013 0.000 1.056 260 T HN 0.593 nan 8.240 nan 0.000 0.480 261 Y N 0.252 120.556 120.300 0.006 0.000 2.588 261 Y HA 0.762 5.312 4.550 0.000 0.000 0.343 261 Y C -1.091 174.788 175.900 -0.034 0.000 1.065 261 Y CA -2.028 56.064 58.100 -0.013 0.000 1.038 261 Y CB 1.050 39.495 38.460 -0.026 0.000 1.297 261 Y HN 0.494 nan 8.280 nan 0.000 0.467 262 I N 3.158 123.732 120.570 0.006 0.000 2.396 262 I HA 0.206 4.376 4.170 0.000 0.000 0.289 262 I C -0.271 175.830 176.117 -0.027 0.000 1.056 262 I CA 0.201 61.462 61.300 -0.064 0.000 1.365 262 I CB 0.820 38.824 38.000 0.007 0.000 1.407 262 I HN 0.788 nan 8.210 nan 0.000 0.509 263 Q N 5.659 125.371 119.800 -0.147 0.000 2.340 263 Q HA 0.351 4.691 4.340 0.000 0.000 0.268 263 Q C -0.894 175.057 176.000 -0.082 0.000 1.031 263 Q CA -0.799 54.935 55.803 -0.115 0.000 0.804 263 Q CB 1.732 30.330 28.738 -0.233 0.000 1.286 263 Q HN 0.477 nan 8.270 nan 0.000 0.448 264 N N 2.943 121.552 118.700 -0.152 0.000 2.488 264 N HA 0.343 5.083 4.740 0.000 0.000 0.274 264 N C -1.426 173.946 175.510 -0.230 0.000 1.111 264 N CA 0.422 53.435 53.050 -0.060 0.000 0.974 264 N CB 0.414 38.879 38.487 -0.037 0.000 1.089 264 N HN 0.374 nan 8.380 nan 0.000 0.465 265 F N 0.202 120.255 119.950 0.171 0.000 2.577 265 F HA 0.462 4.989 4.527 0.000 0.000 0.318 265 F C 0.888 176.877 175.800 0.316 0.000 1.065 265 F CA -1.000 57.141 58.000 0.235 0.000 0.929 265 F CB 1.778 40.983 39.000 0.343 0.000 1.237 265 F HN 0.026 nan 8.300 nan 0.000 0.468 266 R N 1.846 122.574 120.500 0.380 0.000 2.229 266 R HA 0.459 4.799 4.340 0.000 0.000 0.328 266 R C -1.661 174.798 176.300 0.265 0.000 1.009 266 R CA -0.360 55.920 56.100 0.299 0.000 0.864 266 R CB 0.621 31.007 30.300 0.145 0.000 1.085 266 R HN 0.509 nan 8.270 nan 0.000 0.453 267 F N 3.836 123.880 119.950 0.157 0.000 2.444 267 F HA 0.317 4.844 4.527 0.000 0.000 0.342 267 F C -0.184 175.714 175.800 0.164 0.000 1.121 267 F CA -0.868 57.224 58.000 0.153 0.000 0.997 267 F CB 1.216 40.323 39.000 0.179 0.000 1.130 267 F HN 0.404 nan 8.300 nan 0.000 0.454 268 F N 3.404 123.360 119.950 0.009 0.000 2.420 268 F HA 0.754 5.282 4.527 0.000 0.000 0.342 268 F C -0.521 175.343 175.800 0.108 0.000 1.113 268 F CA -0.586 57.381 58.000 -0.056 0.000 1.059 268 F CB 0.791 39.532 39.000 -0.432 0.000 1.128 268 F HN 0.467 nan 8.300 nan 0.000 0.475 269 A N 4.323 127.065 122.820 -0.130 0.000 2.343 269 A HA 0.785 5.105 4.320 0.000 0.000 0.316 269 A C -0.593 176.888 177.584 -0.172 0.000 1.104 269 A CA -0.287 51.792 52.037 0.070 0.000 0.768 269 A CB 0.977 20.137 19.000 0.267 0.000 1.213 269 A HN 1.071 nan 8.150 nan 0.000 0.456 270 G N 0.010 108.901 108.800 0.153 0.000 2.591 270 G HA2 0.607 4.567 3.960 0.000 0.000 0.306 270 G HA3 0.607 4.567 3.960 0.000 0.000 0.306 270 G C -0.879 174.290 174.900 0.448 0.000 1.334 270 G CA -0.298 45.027 45.100 0.374 0.000 0.981 270 G HN 0.888 nan 8.290 nan 0.000 0.491 271 T N -0.025 114.803 114.554 0.457 0.000 2.886 271 T HA 0.609 4.959 4.350 0.000 0.000 0.292 271 T C -2.141 172.613 174.700 0.089 0.000 1.012 271 T CA -0.525 61.724 62.100 0.248 0.000 0.982 271 T CB 1.333 70.323 68.868 0.204 0.000 1.018 271 T HN 0.521 nan 8.240 nan 0.000 0.451 272 Y N 5.170 125.326 120.300 -0.240 0.000 2.298 272 Y HA 0.428 4.978 4.550 0.000 0.000 0.322 272 Y C -0.910 174.832 175.900 -0.264 0.000 1.138 272 Y CA -1.838 56.017 58.100 -0.408 0.000 1.127 272 Y CB 1.233 39.193 38.460 -0.833 0.000 1.178 272 Y HN 0.670 nan 8.280 nan 0.000 0.428 273 N N 4.544 123.169 118.700 -0.125 0.000 2.411 273 N HA 0.201 4.942 4.740 0.000 0.000 0.259 273 N C 0.391 175.660 175.510 -0.403 0.000 1.103 273 N CA 0.210 53.026 53.050 -0.390 0.000 0.954 273 N CB 1.300 39.287 38.487 -0.834 0.000 1.085 273 N HN 0.515 nan 8.380 nan 0.000 0.485 274 V N 1.339 120.947 119.914 -0.510 0.000 3.444 274 V HA 0.233 4.353 4.120 0.000 0.000 0.308 274 V C 0.763 176.739 176.094 -0.197 0.000 1.371 274 V CA -0.213 61.732 62.300 -0.591 0.000 1.141 274 V CB -1.203 30.049 31.823 -0.952 0.000 1.037 274 V HN 0.786 nan 8.190 nan 0.000 0.433 275 N N 1.711 120.354 118.700 -0.095 0.000 2.710 275 N HA -0.196 4.544 4.740 0.000 0.000 0.249 275 N C 1.197 176.727 175.510 0.034 0.000 1.059 275 N CA 1.595 54.662 53.050 0.029 0.000 0.720 275 N CB -1.338 37.215 38.487 0.109 0.000 0.983 275 N HN 1.631 nan 8.380 nan 0.000 0.544 276 G N -2.257 106.545 108.800 0.004 0.000 2.162 276 G HA2 -0.341 3.619 3.960 0.000 0.000 0.260 276 G HA3 -0.341 3.619 3.960 0.000 0.000 0.260 276 G C -0.132 174.823 174.900 0.092 0.000 0.976 276 G CA 0.690 45.816 45.100 0.042 0.000 0.655 276 G HN 0.600 nan 8.290 nan 0.000 0.533 277 Q N 0.411 120.290 119.800 0.130 0.000 2.260 277 Q HA 0.597 4.937 4.340 0.000 0.000 0.238 277 Q C 0.467 176.661 176.000 0.323 0.000 0.948 277 Q CA -0.171 55.743 55.803 0.185 0.000 0.895 277 Q CB 1.274 30.122 28.738 0.183 0.000 1.218 277 Q HN 0.270 nan 8.270 nan 0.000 0.470 278 S N 2.707 118.486 115.700 0.132 0.000 2.592 278 S HA 0.319 4.789 4.470 0.000 0.000 0.271 278 S C -2.182 172.237 174.600 -0.302 0.000 1.326 278 S CA -0.920 57.223 58.200 -0.095 0.000 1.024 278 S CB 0.417 63.539 63.200 -0.130 0.000 0.921 278 S HN 0.402 nan 8.310 nan 0.000 0.527 279 P HA 0.236 nan 4.420 nan 0.000 0.271 279 P C -0.578 176.497 177.300 -0.375 0.000 1.220 279 P CA -0.144 62.359 63.100 -0.995 0.000 0.768 279 P CB 0.662 31.477 31.700 -1.474 0.000 0.848 280 K N 1.200 121.508 120.400 -0.153 0.000 2.425 280 K HA 0.151 4.471 4.320 0.000 0.000 0.201 280 K C 0.402 176.983 176.600 -0.032 0.000 1.128 280 K CA 0.216 56.459 56.287 -0.073 0.000 1.000 280 K CB 0.723 33.213 32.500 -0.017 0.000 0.961 280 K HN 0.519 nan 8.250 nan 0.000 0.555 281 E N 0.217 120.422 120.200 0.008 0.000 2.244 281 E HA 0.215 4.566 4.350 0.000 0.000 0.266 281 E C -1.170 175.455 176.600 0.042 0.000 0.914 281 E CA -0.853 55.571 56.400 0.039 0.000 0.794 281 E CB 2.174 31.926 29.700 0.086 0.000 1.210 281 E HN 0.001 nan 8.360 nan 0.000 0.414 282 C N 2.792 122.109 119.300 0.029 0.000 2.634 282 C HA 0.071 4.531 4.460 0.000 0.000 0.418 282 C C 1.390 176.426 174.990 0.076 0.000 1.373 282 C CA -0.055 58.978 59.018 0.024 0.000 1.756 282 C CB -0.964 26.776 27.740 0.000 0.000 2.589 282 C HN 0.721 nan 8.230 nan 0.000 0.602 283 L N 5.935 127.213 121.223 0.092 0.000 2.592 283 L HA 0.119 4.459 4.340 0.000 0.000 0.227 283 L C 2.555 179.465 176.870 0.066 0.000 1.127 283 L CA 0.139 55.088 54.840 0.181 0.000 0.884 283 L CB -0.671 41.568 42.059 0.299 0.000 1.065 283 L HN 0.770 nan 8.230 nan 0.000 0.457 284 R N 0.579 121.071 120.500 -0.013 0.000 2.117 284 R HA -0.169 4.171 4.340 0.000 0.000 0.243 284 R C 2.084 178.387 176.300 0.004 0.000 1.143 284 R CA 1.304 57.370 56.100 -0.056 0.000 0.968 284 R CB -0.474 29.785 30.300 -0.068 0.000 0.863 284 R HN 0.381 nan 8.270 nan 0.000 0.444 285 L N -0.952 120.305 121.223 0.057 0.000 2.261 285 L HA -0.193 4.147 4.340 0.000 0.000 0.216 285 L C 2.182 179.134 176.870 0.137 0.000 1.114 285 L CA 0.844 55.748 54.840 0.106 0.000 0.777 285 L CB -0.335 41.782 42.059 0.096 0.000 0.910 285 L HN 0.358 nan 8.230 nan 0.000 0.440 286 W N 0.075 121.248 121.300 -0.212 0.000 2.644 286 W HA 0.088 4.749 4.660 0.000 0.000 0.279 286 W C 1.864 178.227 176.519 -0.259 0.000 1.164 286 W CA 0.631 57.661 57.345 -0.525 0.000 1.457 286 W CB -0.160 29.083 29.460 -0.362 0.000 1.087 286 W HN -0.129 nan 8.180 nan 0.000 0.573 287 L N 1.105 122.173 121.223 -0.258 0.000 2.463 287 L HA 0.147 4.487 4.340 0.000 0.000 0.219 287 L C 0.713 177.353 176.870 -0.383 0.000 1.088 287 L CA 1.088 55.538 54.840 -0.650 0.000 0.849 287 L CB -0.333 41.247 42.059 -0.799 0.000 1.012 287 L HN 0.024 nan 8.230 nan 0.000 0.468 288 S N -1.655 113.955 115.700 -0.150 0.000 2.680 288 S HA 0.189 4.659 4.470 0.000 0.000 0.153 288 S C -0.621 173.969 174.600 -0.016 0.000 1.224 288 S CA -0.754 57.414 58.200 -0.053 0.000 1.197 288 S CB -0.201 62.905 63.200 -0.157 0.000 1.634 288 S HN 0.133 nan 8.310 nan 0.000 0.422 289 N N 1.932 120.683 118.700 0.086 0.000 2.699 289 N HA 0.502 5.242 4.740 0.000 0.000 0.232 289 N C 0.854 176.431 175.510 0.112 0.000 1.027 289 N CA 0.863 53.974 53.050 0.102 0.000 0.920 289 N CB 0.460 39.059 38.487 0.188 0.000 1.148 289 N HN 0.974 nan 8.380 nan 0.000 0.509 290 G N 3.082 111.927 108.800 0.075 0.000 2.273 290 G HA2 -0.236 3.724 3.960 0.000 0.000 0.280 290 G HA3 -0.236 3.724 3.960 0.000 0.000 0.280 290 G C 0.087 175.057 174.900 0.117 0.000 1.047 290 G CA 0.924 46.075 45.100 0.085 0.000 0.869 290 G HN 0.715 nan 8.290 nan 0.000 0.502 291 I N -4.274 116.394 120.570 0.164 0.000 2.892 291 I HA 0.687 4.857 4.170 0.000 0.000 0.306 291 I C 0.268 176.516 176.117 0.219 0.000 1.078 291 I CA -1.646 59.759 61.300 0.174 0.000 1.032 291 I CB 1.369 39.482 38.000 0.187 0.000 1.229 291 I HN 0.051 nan 8.210 nan 0.000 0.435 292 Q N 2.209 122.072 119.800 0.104 0.000 2.432 292 Q HA 0.325 4.665 4.340 0.000 0.000 0.264 292 Q C 0.166 176.068 176.000 -0.165 0.000 1.035 292 Q CA -0.344 55.449 55.803 -0.016 0.000 0.908 292 Q CB 0.707 29.435 28.738 -0.017 0.000 1.280 292 Q HN 0.800 nan 8.270 nan 0.000 0.455 293 A N 3.874 126.363 122.820 -0.551 0.000 2.537 293 A HA 0.205 4.525 4.320 0.000 0.000 0.260 293 A C -2.113 175.411 177.584 -0.099 0.000 1.082 293 A CA -0.986 50.743 52.037 -0.514 0.000 0.765 293 A CB -0.522 18.192 19.000 -0.476 0.000 1.019 293 A HN 0.372 nan 8.150 nan 0.000 0.507 294 P HA 0.139 nan 4.420 nan 0.000 0.272 294 P C 0.152 177.503 177.300 0.086 0.000 1.223 294 P CA -0.351 62.690 63.100 -0.098 0.000 0.784 294 P CB 0.711 32.105 31.700 -0.510 0.000 0.923 295 D N -0.187 120.273 120.400 0.099 0.000 2.162 295 D HA 0.010 4.650 4.640 0.000 0.000 0.203 295 D C 0.264 176.610 176.300 0.077 0.000 0.967 295 D CA 1.395 55.535 54.000 0.233 0.000 0.840 295 D CB 0.309 41.329 40.800 0.367 0.000 0.972 295 D HN 0.086 nan 8.370 nan 0.000 0.482 296 V N 0.653 120.428 119.914 -0.232 0.000 2.760 296 V HA 0.258 4.378 4.120 0.000 0.000 0.309 296 V C -1.244 174.714 176.094 -0.227 0.000 1.077 296 V CA -0.870 61.224 62.300 -0.343 0.000 0.910 296 V CB 2.075 33.316 31.823 -0.970 0.000 1.008 296 V HN -0.068 nan 8.190 nan 0.000 0.424 297 Y N 2.186 122.450 120.300 -0.060 0.000 2.335 297 Y HA 0.572 5.122 4.550 0.000 0.000 0.338 297 Y C 0.057 176.029 175.900 0.120 0.000 0.977 297 Y CA -0.455 57.637 58.100 -0.013 0.000 1.114 297 Y CB 1.846 40.141 38.460 -0.274 0.000 1.182 297 Y HN 0.641 nan 8.280 nan 0.000 0.463 298 C N 4.308 123.829 119.300 0.369 0.000 2.321 298 C HA 0.690 5.150 4.460 0.000 0.000 0.323 298 C C -0.566 174.597 174.990 0.288 0.000 1.191 298 C CA -1.255 57.943 59.018 0.299 0.000 1.455 298 C CB -0.462 27.458 27.740 0.301 0.000 2.083 298 C HN 0.528 nan 8.230 nan 0.000 0.442 299 V N 3.013 123.057 119.914 0.217 0.000 2.407 299 V HA 0.845 4.965 4.120 0.000 0.000 0.291 299 V C 0.488 176.612 176.094 0.050 0.000 1.018 299 V CA -0.050 62.310 62.300 0.100 0.000 0.842 299 V CB 1.675 33.489 31.823 -0.014 0.000 0.996 299 V HN 1.022 nan 8.190 nan 0.000 0.426 300 G N 3.274 112.064 108.800 -0.016 0.000 2.495 300 G HA2 0.784 4.744 3.960 0.000 0.000 0.318 300 G HA3 0.784 4.744 3.960 0.000 0.000 0.318 300 G C -1.516 173.226 174.900 -0.263 0.000 1.257 300 G CA -0.393 44.690 45.100 -0.029 0.000 0.962 300 G HN 0.355 nan 8.290 nan 0.000 0.483 301 F N -0.402 119.601 119.950 0.088 0.000 2.561 301 F HA 0.630 5.157 4.527 0.000 0.000 0.321 301 F C 0.103 175.826 175.800 -0.129 0.000 1.065 301 F CA -0.757 57.200 58.000 -0.072 0.000 0.934 301 F CB 2.848 41.727 39.000 -0.201 0.000 1.215 301 F HN 0.270 nan 8.300 nan 0.000 0.471 302 Q N -0.149 119.621 119.800 -0.050 0.000 2.433 302 Q HA 0.469 4.809 4.340 0.000 0.000 0.279 302 Q C -0.939 174.932 176.000 -0.214 0.000 1.105 302 Q CA -0.982 54.704 55.803 -0.194 0.000 0.815 302 Q CB 1.699 30.108 28.738 -0.547 0.000 1.403 302 Q HN 0.608 nan 8.270 nan 0.000 0.435 303 E N 0.563 120.692 120.200 -0.119 0.000 2.389 303 E HA -0.257 4.093 4.350 0.000 0.000 0.243 303 E C 0.250 176.784 176.600 -0.111 0.000 1.154 303 E CA -0.063 56.299 56.400 -0.063 0.000 0.723 303 E CB -0.949 28.717 29.700 -0.057 0.000 1.261 303 E HN 0.502 nan 8.360 nan 0.000 0.390 304 L N 0.610 121.756 121.223 -0.129 0.000 2.127 304 L HA -0.097 4.243 4.340 0.000 0.000 0.211 304 L C 0.832 177.687 176.870 -0.025 0.000 1.089 304 L CA 2.040 56.772 54.840 -0.181 0.000 0.757 304 L CB 0.255 42.221 42.059 -0.155 0.000 0.899 304 L HN 0.262 nan 8.230 nan 0.000 0.434 305 D N -1.948 118.459 120.400 0.011 0.000 2.764 305 D HA 0.157 4.797 4.640 0.000 0.000 0.227 305 D C -0.048 176.278 176.300 0.044 0.000 1.347 305 D CA -0.231 53.796 54.000 0.044 0.000 0.953 305 D CB 0.954 41.788 40.800 0.057 0.000 1.476 305 D HN -0.029 nan 8.370 nan 0.000 0.585 306 L N 2.198 123.445 121.223 0.040 0.000 2.628 306 L HA 0.111 4.451 4.340 0.000 0.000 0.229 306 L C 1.178 178.058 176.870 0.016 0.000 1.137 306 L CA -0.100 54.758 54.840 0.031 0.000 0.909 306 L CB -0.022 42.055 42.059 0.030 0.000 1.137 306 L HN 0.292 nan 8.230 nan 0.000 0.470 307 S N -0.287 115.431 115.700 0.030 0.000 2.593 307 S HA 0.056 4.526 4.470 0.000 0.000 0.269 307 S C 1.359 175.980 174.600 0.034 0.000 1.334 307 S CA -0.613 57.604 58.200 0.029 0.000 1.015 307 S CB 1.077 64.302 63.200 0.043 0.000 0.912 307 S HN 0.384 nan 8.310 nan 0.000 0.541 308 K N 1.113 121.536 120.400 0.037 0.000 2.147 308 K HA -0.183 4.137 4.320 0.000 0.000 0.205 308 K C 1.272 178.016 176.600 0.240 0.000 1.049 308 K CA 1.769 58.112 56.287 0.094 0.000 0.936 308 K CB -0.421 32.165 32.500 0.143 0.000 0.722 308 K HN 0.640 nan 8.250 nan 0.000 0.446 309 E N 1.475 121.786 120.200 0.184 0.000 2.077 309 E HA -0.110 4.240 4.350 0.000 0.000 0.193 309 E C 2.123 178.867 176.600 0.240 0.000 0.989 309 E CA 1.613 58.142 56.400 0.215 0.000 0.800 309 E CB -0.302 29.428 29.700 0.051 0.000 0.746 309 E HN 0.508 nan 8.360 nan 0.000 0.452 310 A N 0.203 123.102 122.820 0.132 0.000 1.930 310 A HA -0.137 4.183 4.320 0.000 0.000 0.217 310 A C 2.047 179.590 177.584 -0.068 0.000 1.175 310 A CA 0.997 53.080 52.037 0.077 0.000 0.627 310 A CB -0.761 18.280 19.000 0.068 0.000 0.815 310 A HN 0.342 nan 8.150 nan 0.000 0.443 311 F N -0.307 119.464 119.950 -0.298 0.000 2.161 311 F HA -0.125 4.402 4.527 0.000 0.000 0.300 311 F C 1.052 176.160 175.800 -1.153 0.000 1.089 311 F CA 1.305 58.925 58.000 -0.634 0.000 1.282 311 F CB -0.175 38.449 39.000 -0.627 0.000 1.010 311 F HN 0.186 nan 8.300 nan 0.000 0.485 312 F N -0.153 119.546 119.950 -0.419 0.000 2.701 312 F HA 0.197 4.724 4.527 0.000 0.000 0.295 312 F C -0.154 175.405 175.800 -0.401 0.000 1.165 312 F CA -0.267 57.408 58.000 -0.541 0.000 1.399 312 F CB -1.093 37.896 39.000 -0.020 0.000 0.996 312 F HN -0.066 nan 8.300 nan 0.000 0.513 313 F N -2.226 117.732 119.950 0.014 0.000 2.795 313 F HA -0.267 4.260 4.527 0.000 0.000 0.297 313 F C 0.805 176.549 175.800 -0.094 0.000 0.699 313 F CA -0.316 57.644 58.000 -0.067 0.000 1.384 313 F CB -2.698 36.236 39.000 -0.110 0.000 1.672 313 F HN 0.157 nan 8.300 nan 0.000 0.345 314 H N 1.430 120.585 119.070 0.142 0.000 2.690 314 H HA 0.189 4.745 4.556 0.000 0.000 0.365 314 H C 0.555 175.935 175.328 0.085 0.000 1.142 314 H CA 0.032 56.146 56.048 0.110 0.000 1.417 314 H CB 0.601 30.418 29.762 0.093 0.000 1.446 314 H HN 0.018 nan 8.280 nan 0.000 0.599 315 D N 0.712 121.228 120.400 0.194 0.000 2.400 315 D HA 0.032 4.673 4.640 0.000 0.000 0.238 315 D C 0.512 176.882 176.300 0.116 0.000 1.157 315 D CA 0.599 54.672 54.000 0.123 0.000 0.889 315 D CB 0.700 41.555 40.800 0.092 0.000 1.199 315 D HN 0.413 nan 8.370 nan 0.000 0.436 316 T N 0.039 114.644 114.554 0.085 0.000 2.916 316 T HA 0.401 4.751 4.350 0.000 0.000 0.298 316 T C -2.105 172.632 174.700 0.061 0.000 1.031 316 T CA -1.816 60.329 62.100 0.074 0.000 0.993 316 T CB 1.738 70.653 68.868 0.078 0.000 1.045 316 T HN 0.036 nan 8.240 nan 0.000 0.454 317 P HA 0.042 nan 4.420 nan 0.000 0.226 317 P C 1.164 178.495 177.300 0.052 0.000 1.153 317 P CA 0.378 63.503 63.100 0.042 0.000 0.777 317 P CB 0.250 31.965 31.700 0.025 0.000 0.794 318 K N 0.703 121.149 120.400 0.077 0.000 2.152 318 K HA -0.180 4.140 4.320 0.000 0.000 0.206 318 K C 2.012 178.719 176.600 0.178 0.000 1.048 318 K CA 1.073 57.444 56.287 0.141 0.000 0.933 318 K CB -0.423 32.179 32.500 0.171 0.000 0.721 318 K HN 0.384 nan 8.250 nan 0.000 0.447 319 E N 1.145 121.415 120.200 0.117 0.000 2.023 319 E HA -0.224 4.127 4.350 0.000 0.000 0.196 319 E C 2.066 178.759 176.600 0.156 0.000 1.003 319 E CA 1.230 57.696 56.400 0.110 0.000 0.809 319 E CB 0.057 29.791 29.700 0.055 0.000 0.755 319 E HN 0.164 nan 8.360 nan 0.000 0.449 320 E N 0.580 120.852 120.200 0.120 0.000 2.077 320 E HA -0.227 4.123 4.350 0.000 0.000 0.193 320 E C 1.909 178.601 176.600 0.153 0.000 0.989 320 E CA 1.316 57.816 56.400 0.167 0.000 0.800 320 E CB -0.029 29.732 29.700 0.103 0.000 0.746 320 E HN 0.360 nan 8.360 nan 0.000 0.452 321 E N -0.568 119.659 120.200 0.046 0.000 2.049 321 E HA -0.209 4.141 4.350 0.000 0.000 0.198 321 E C 1.964 178.474 176.600 -0.150 0.000 1.007 321 E CA 1.696 58.035 56.400 -0.102 0.000 0.809 321 E CB -0.312 29.254 29.700 -0.224 0.000 0.749 321 E HN 0.381 nan 8.360 nan 0.000 0.450 322 W N -0.127 121.146 121.300 -0.046 0.000 2.418 322 W HA -0.081 4.579 4.660 0.000 0.000 0.292 322 W C 2.127 178.677 176.519 0.052 0.000 1.213 322 W CA 0.239 57.513 57.345 -0.119 0.000 1.283 322 W CB -0.385 28.775 29.460 -0.500 0.000 1.119 322 W HN 0.070 nan 8.180 nan 0.000 0.542 323 F N 1.784 121.849 119.950 0.192 0.000 2.095 323 F HA -0.267 4.260 4.527 0.000 0.000 0.298 323 F C 2.506 178.399 175.800 0.156 0.000 1.104 323 F CA 2.326 60.444 58.000 0.196 0.000 1.232 323 F CB -0.982 38.093 39.000 0.126 0.000 0.987 323 F HN -0.317 nan 8.300 nan 0.000 0.475 324 K N 0.474 120.861 120.400 -0.020 0.000 2.057 324 K HA -0.064 4.256 4.320 0.000 0.000 0.207 324 K C 2.424 178.934 176.600 -0.150 0.000 1.049 324 K CA 1.108 57.306 56.287 -0.148 0.000 0.931 324 K CB -1.138 31.342 32.500 -0.035 0.000 0.714 324 K HN 0.503 nan 8.250 nan 0.000 0.440 325 A N 0.105 122.880 122.820 -0.074 0.000 1.902 325 A HA -0.064 4.256 4.320 0.000 0.000 0.217 325 A C 2.405 179.988 177.584 -0.002 0.000 1.181 325 A CA 1.961 53.971 52.037 -0.046 0.000 0.623 325 A CB -0.687 18.274 19.000 -0.065 0.000 0.818 325 A HN 0.321 nan 8.150 nan 0.000 0.443 326 V N -0.276 119.675 119.914 0.061 0.000 2.295 326 V HA -0.218 3.902 4.120 0.000 0.000 0.246 326 V C 2.769 178.639 176.094 -0.374 0.000 1.049 326 V CA 2.298 64.559 62.300 -0.065 0.000 1.024 326 V CB -0.899 30.987 31.823 0.105 0.000 0.648 326 V HN 0.551 nan 8.190 nan 0.000 0.447 327 S N -0.414 115.045 115.700 -0.402 0.000 2.387 327 S HA -0.259 4.211 4.470 0.000 0.000 0.230 327 S C 1.892 176.276 174.600 -0.359 0.000 1.035 327 S CA 1.794 59.710 58.200 -0.474 0.000 1.014 327 S CB -0.304 62.625 63.200 -0.451 0.000 0.836 327 S HN 0.709 nan 8.310 nan 0.000 0.466 328 E N -0.010 120.035 120.200 -0.258 0.000 2.285 328 E HA 0.024 4.374 4.350 0.000 0.000 0.194 328 E C 1.993 178.473 176.600 -0.201 0.000 0.997 328 E CA 0.590 56.877 56.400 -0.187 0.000 0.845 328 E CB -0.110 29.512 29.700 -0.131 0.000 0.782 328 E HN 0.532 nan 8.360 nan 0.000 0.491 329 G N 0.487 109.136 108.800 -0.252 0.000 2.939 329 G HA2 0.097 4.057 3.960 0.000 0.000 0.210 329 G HA3 0.097 4.057 3.960 0.000 0.000 0.210 329 G C 0.599 175.246 174.900 -0.422 0.000 1.160 329 G CA -0.283 44.658 45.100 -0.264 0.000 0.770 329 G HN -0.013 nan 8.290 nan 0.000 0.543 330 L N 0.449 121.318 121.223 -0.589 0.000 2.473 330 L HA 0.141 4.481 4.340 0.000 0.000 0.268 330 L C 0.982 177.665 176.870 -0.312 0.000 1.215 330 L CA -0.884 53.475 54.840 -0.802 0.000 0.823 330 L CB 0.302 41.680 42.059 -1.135 0.000 1.099 330 L HN 0.153 nan 8.230 nan 0.000 0.483 331 H N 3.971 122.937 119.070 -0.173 0.000 3.034 331 H HA -0.007 4.549 4.556 0.000 0.000 0.324 331 H C -1.607 173.782 175.328 0.102 0.000 1.015 331 H CA -1.058 55.022 56.048 0.053 0.000 1.429 331 H CB 1.257 31.135 29.762 0.193 0.000 1.429 331 H HN 0.325 nan 8.280 nan 0.000 0.585 332 P HA -0.082 nan 4.420 nan 0.000 0.226 332 P C 0.540 177.942 177.300 0.170 0.000 1.153 332 P CA 0.694 63.836 63.100 0.069 0.000 0.777 332 P CB 0.489 32.164 31.700 -0.041 0.000 0.794 333 D N -0.076 120.545 120.400 0.369 0.000 2.347 333 D HA 0.101 4.742 4.640 0.000 0.000 0.215 333 D C 0.934 177.255 176.300 0.035 0.000 0.976 333 D CA 0.623 54.729 54.000 0.176 0.000 0.884 333 D CB 0.013 40.901 40.800 0.147 0.000 0.915 333 D HN 0.180 nan 8.370 nan 0.000 0.526 334 A N 0.077 122.898 122.820 0.002 0.000 2.401 334 A HA 0.466 4.786 4.320 0.000 0.000 0.310 334 A C -0.295 177.126 177.584 -0.271 0.000 1.075 334 A CA -0.752 51.135 52.037 -0.250 0.000 0.746 334 A CB 1.663 20.317 19.000 -0.577 0.000 1.277 334 A HN -0.095 nan 8.150 nan 0.000 0.425 335 K N 1.453 121.702 120.400 -0.253 0.000 2.339 335 K HA 0.366 4.686 4.320 0.000 0.000 0.286 335 K C -1.575 174.843 176.600 -0.304 0.000 1.050 335 K CA 0.203 56.389 56.287 -0.169 0.000 0.956 335 K CB 0.163 32.608 32.500 -0.091 0.000 0.990 335 K HN 0.615 nan 8.250 nan 0.000 0.475 336 Y N 1.795 122.093 120.300 -0.004 0.000 2.330 336 Y HA 0.381 4.931 4.550 0.000 0.000 0.336 336 Y C 0.371 176.335 175.900 0.107 0.000 1.036 336 Y CA -0.707 57.418 58.100 0.042 0.000 1.125 336 Y CB 1.881 40.325 38.460 -0.027 0.000 1.194 336 Y HN 0.601 nan 8.280 nan 0.000 0.469 337 A N 4.278 127.241 122.820 0.238 0.000 2.309 337 A HA 0.343 4.663 4.320 0.000 0.000 0.298 337 A C -0.205 177.499 177.584 0.201 0.000 1.165 337 A CA -0.904 51.236 52.037 0.172 0.000 0.821 337 A CB 0.386 19.433 19.000 0.079 0.000 1.102 337 A HN 0.708 nan 8.150 nan 0.000 0.500 338 K N 3.235 123.714 120.400 0.132 0.000 2.349 338 K HA 0.308 4.628 4.320 0.000 0.000 0.289 338 K C 0.075 176.616 176.600 -0.098 0.000 1.064 338 K CA -0.227 56.026 56.287 -0.057 0.000 0.947 338 K CB 0.614 33.148 32.500 0.056 0.000 1.007 338 K HN 0.440 nan 8.250 nan 0.000 0.478 339 V N 3.458 123.264 119.914 -0.180 0.000 2.492 339 V HA 0.058 4.178 4.120 0.000 0.000 0.241 339 V C 0.184 176.172 176.094 -0.175 0.000 1.041 339 V CA 0.854 63.051 62.300 -0.173 0.000 1.057 339 V CB -0.107 31.566 31.823 -0.250 0.000 0.711 339 V HN 0.757 nan 8.190 nan 0.000 0.468 340 K N -0.538 119.738 120.400 -0.207 0.000 2.572 340 K HA 0.560 4.881 4.320 0.000 0.000 0.263 340 K C -1.928 174.579 176.600 -0.156 0.000 0.932 340 K CA -0.279 55.912 56.287 -0.161 0.000 0.838 340 K CB 2.000 34.424 32.500 -0.127 0.000 1.366 340 K HN 0.094 nan 8.250 nan 0.000 0.425 341 L N 4.617 125.756 121.223 -0.140 0.000 2.386 341 L HA 0.796 5.137 4.340 0.000 0.000 0.271 341 L C -1.478 175.357 176.870 -0.057 0.000 0.993 341 L CA -1.047 53.727 54.840 -0.110 0.000 0.819 341 L CB 1.421 43.346 42.059 -0.223 0.000 1.294 341 L HN 0.798 nan 8.230 nan 0.000 0.414 342 I N 4.178 124.744 120.570 -0.006 0.000 2.656 342 I HA 0.572 4.742 4.170 0.000 0.000 0.292 342 I C -1.350 174.789 176.117 0.036 0.000 1.144 342 I CA -0.180 61.126 61.300 0.010 0.000 1.038 342 I CB 1.910 39.925 38.000 0.024 0.000 1.244 342 I HN 0.737 nan 8.210 nan 0.000 0.420 343 R N 6.223 126.741 120.500 0.030 0.000 2.604 343 R HA 0.718 5.058 4.340 0.000 0.000 0.281 343 R C -2.309 174.020 176.300 0.047 0.000 1.020 343 R CA -0.800 55.329 56.100 0.050 0.000 0.899 343 R CB 1.692 32.022 30.300 0.050 0.000 1.205 343 R HN 0.615 nan 8.270 nan 0.000 0.450 344 L N 6.715 127.975 121.223 0.062 0.000 2.345 344 L HA 0.360 4.700 4.340 0.000 0.000 0.274 344 L C 0.263 177.197 176.870 0.106 0.000 0.999 344 L CA 0.040 54.928 54.840 0.081 0.000 0.849 344 L CB 1.360 43.453 42.059 0.056 0.000 1.220 344 L HN 0.756 nan 8.230 nan 0.000 0.422 345 V N 4.223 124.214 119.914 0.127 0.000 0.686 345 V HA -0.393 3.727 4.120 0.000 0.000 0.092 345 V C 1.432 177.570 176.094 0.072 0.000 0.848 345 V CA 1.863 64.214 62.300 0.084 0.000 3.112 345 V CB -1.962 29.887 31.823 0.044 0.000 0.231 345 V HN 0.915 nan 8.190 nan 0.000 0.166 346 G N 0.495 109.340 108.800 0.075 0.000 3.088 346 G HA2 0.469 4.429 3.960 0.000 0.000 0.217 346 G HA3 0.469 4.429 3.960 0.000 0.000 0.217 346 G C 0.133 175.067 174.900 0.056 0.000 1.159 346 G CA 0.268 45.400 45.100 0.052 0.000 0.760 346 G HN 0.643 nan 8.290 nan 0.000 0.550 347 I N 1.362 121.983 120.570 0.086 0.000 2.297 347 I HA 0.455 4.626 4.170 0.000 0.000 0.291 347 I C -0.293 175.886 176.117 0.105 0.000 1.033 347 I CA -0.208 61.150 61.300 0.097 0.000 1.253 347 I CB 1.502 39.565 38.000 0.105 0.000 1.396 347 I HN -0.015 nan 8.210 nan 0.000 0.476 348 M N 7.521 127.214 119.600 0.154 0.000 2.393 348 M HA 0.572 5.052 4.480 0.000 0.000 0.299 348 M C -2.116 174.323 176.300 0.231 0.000 1.103 348 M CA -0.809 54.604 55.300 0.188 0.000 0.910 348 M CB 2.508 35.238 32.600 0.217 0.000 1.659 348 M HN 0.490 nan 8.290 nan 0.000 0.445 349 L N 5.662 126.986 121.223 0.168 0.000 2.385 349 L HA 0.722 5.062 4.340 0.000 0.000 0.273 349 L C -2.045 174.909 176.870 0.140 0.000 0.990 349 L CA -0.333 54.598 54.840 0.152 0.000 0.821 349 L CB 2.065 44.182 42.059 0.097 0.000 1.279 349 L HN 0.760 nan 8.230 nan 0.000 0.412 350 L N 5.308 126.632 121.223 0.170 0.000 2.365 350 L HA 0.610 4.950 4.340 0.000 0.000 0.273 350 L C -1.164 175.745 176.870 0.064 0.000 1.000 350 L CA -0.810 54.097 54.840 0.113 0.000 0.819 350 L CB 1.962 44.185 42.059 0.273 0.000 1.284 350 L HN 0.503 nan 8.230 nan 0.000 0.418 351 L N 3.379 124.544 121.223 -0.096 0.000 2.325 351 L HA 0.571 4.911 4.340 0.000 0.000 0.281 351 L C -1.420 175.336 176.870 -0.190 0.000 1.004 351 L CA 0.010 54.790 54.840 -0.100 0.000 0.823 351 L CB 1.118 43.037 42.059 -0.233 0.000 1.236 351 L HN 0.313 nan 8.230 nan 0.000 0.415 352 Y N 3.958 124.242 120.300 -0.027 0.000 2.524 352 Y HA 0.760 5.310 4.550 0.000 0.000 0.344 352 Y C -0.138 175.775 175.900 0.021 0.000 1.012 352 Y CA -0.995 57.114 58.100 0.015 0.000 1.068 352 Y CB 2.247 40.722 38.460 0.026 0.000 1.249 352 Y HN 0.499 nan 8.280 nan 0.000 0.468 353 V N -1.071 118.980 119.914 0.227 0.000 2.876 353 V HA 0.575 4.695 4.120 0.000 0.000 0.312 353 V C -0.772 175.468 176.094 0.243 0.000 1.085 353 V CA -1.728 60.666 62.300 0.157 0.000 0.945 353 V CB 1.773 33.549 31.823 -0.077 0.000 1.017 353 V HN 0.720 nan 8.190 nan 0.000 0.428 354 K N 1.823 122.314 120.400 0.151 0.000 2.527 354 K HA -0.022 4.298 4.320 0.000 0.000 0.278 354 K C 0.994 177.513 176.600 -0.134 0.000 0.981 354 K CA 0.387 56.534 56.287 -0.232 0.000 1.009 354 K CB 0.505 32.788 32.500 -0.361 0.000 0.895 354 K HN 0.858 nan 8.250 nan 0.000 0.493 355 Q N 2.940 122.643 119.800 -0.162 0.000 2.077 355 Q HA -0.264 4.076 4.340 0.000 0.000 0.206 355 Q C 1.605 177.583 176.000 -0.036 0.000 0.989 355 Q CA 2.391 58.154 55.803 -0.066 0.000 0.853 355 Q CB -0.049 28.647 28.738 -0.070 0.000 0.907 355 Q HN 0.733 nan 8.270 nan 0.000 0.418 356 E N -1.678 118.459 120.200 -0.106 0.000 2.267 356 E HA -0.243 4.107 4.350 0.000 0.000 0.197 356 E C 1.041 177.740 176.600 0.164 0.000 0.998 356 E CA 1.481 57.866 56.400 -0.025 0.000 0.830 356 E CB -0.354 29.290 29.700 -0.094 0.000 0.751 356 E HN 0.535 nan 8.360 nan 0.000 0.491 357 H N -0.055 119.169 119.070 0.257 0.000 2.553 357 H HA 0.342 4.899 4.556 0.000 0.000 0.265 357 H C 1.959 177.489 175.328 0.337 0.000 0.964 357 H CA 0.568 56.868 56.048 0.420 0.000 1.156 357 H CB 0.201 30.216 29.762 0.422 0.000 1.411 357 H HN 0.351 nan 8.280 nan 0.000 0.558 358 A N 1.297 124.262 122.820 0.242 0.000 1.933 358 A HA -0.094 4.226 4.320 0.000 0.000 0.218 358 A C 2.571 180.184 177.584 0.049 0.000 1.175 358 A CA 1.533 53.637 52.037 0.112 0.000 0.628 358 A CB -0.685 18.342 19.000 0.045 0.000 0.814 358 A HN 0.386 nan 8.150 nan 0.000 0.444 359 A N -1.785 121.011 122.820 -0.040 0.000 2.125 359 A HA -0.023 4.297 4.320 0.000 0.000 0.219 359 A C 1.528 178.843 177.584 -0.449 0.000 1.156 359 A CA 1.194 53.066 52.037 -0.276 0.000 0.671 359 A CB -0.673 18.075 19.000 -0.420 0.000 0.794 359 A HN 0.629 nan 8.150 nan 0.000 0.459 360 Y N -0.672 119.637 120.300 0.016 0.000 2.524 360 Y HA 0.340 4.890 4.550 0.000 0.000 0.266 360 Y C 0.270 176.190 175.900 0.033 0.000 1.180 360 Y CA -0.755 57.254 58.100 -0.152 0.000 1.244 360 Y CB 0.244 38.283 38.460 -0.703 0.000 1.125 360 Y HN 0.080 nan 8.280 nan 0.000 0.524 361 I N 1.429 122.117 120.570 0.196 0.000 2.331 361 I HA 0.274 4.444 4.170 0.000 0.000 0.292 361 I C 0.363 176.551 176.117 0.119 0.000 0.998 361 I CA -0.248 61.179 61.300 0.212 0.000 1.267 361 I CB 0.866 38.915 38.000 0.082 0.000 1.386 361 I HN 0.090 nan 8.210 nan 0.000 0.476 362 S N 3.766 119.557 115.700 0.152 0.000 2.685 362 S HA 0.514 4.984 4.470 0.000 0.000 0.282 362 S C -0.473 174.197 174.600 0.116 0.000 1.159 362 S CA -0.826 57.430 58.200 0.094 0.000 0.833 362 S CB 2.160 65.397 63.200 0.061 0.000 1.151 362 S HN 0.631 nan 8.310 nan 0.000 0.485 363 E N -0.611 119.634 120.200 0.076 0.000 2.297 363 E HA -0.129 4.221 4.350 0.000 0.000 0.228 363 E C -0.851 175.805 176.600 0.093 0.000 1.213 363 E CA 0.420 56.862 56.400 0.071 0.000 0.712 363 E CB -1.820 27.916 29.700 0.060 0.000 1.202 363 E HN 0.486 nan 8.360 nan 0.000 0.376 364 V N 1.678 121.644 119.914 0.086 0.000 2.439 364 V HA 0.073 4.193 4.120 0.000 0.000 0.271 364 V C 0.687 176.817 176.094 0.061 0.000 1.040 364 V CA 0.583 62.931 62.300 0.080 0.000 1.002 364 V CB 0.884 32.719 31.823 0.020 0.000 1.000 364 V HN 0.169 nan 8.190 nan 0.000 0.477 365 E N 3.309 123.547 120.200 0.065 0.000 2.317 365 E HA 0.821 5.171 4.350 0.000 0.000 0.270 365 E C -0.588 176.111 176.600 0.165 0.000 0.885 365 E CA -0.654 55.816 56.400 0.117 0.000 0.760 365 E CB 2.654 32.461 29.700 0.178 0.000 1.227 365 E HN 0.689 nan 8.360 nan 0.000 0.434 366 A N 2.104 125.044 122.820 0.200 0.000 2.449 366 A HA 0.726 5.046 4.320 0.000 0.000 0.302 366 A C -0.678 177.010 177.584 0.174 0.000 1.048 366 A CA -0.623 51.540 52.037 0.210 0.000 0.708 366 A CB 1.666 20.722 19.000 0.093 0.000 1.274 366 A HN 0.437 nan 8.150 nan 0.000 0.410 367 E N -0.071 120.214 120.200 0.142 0.000 2.449 367 E HA 0.695 5.045 4.350 0.000 0.000 0.278 367 E C -1.031 175.537 176.600 -0.054 0.000 0.992 367 E CA -0.389 55.994 56.400 -0.029 0.000 0.807 367 E CB 2.264 31.828 29.700 -0.226 0.000 1.350 367 E HN 0.883 nan 8.360 nan 0.000 0.462 368 T N -2.716 111.783 114.554 -0.091 0.000 2.903 368 T HA 0.700 5.050 4.350 0.000 0.000 0.299 368 T C -0.991 173.651 174.700 -0.098 0.000 1.093 368 T CA -0.687 61.368 62.100 -0.076 0.000 1.002 368 T CB 1.311 70.148 68.868 -0.051 0.000 1.127 368 T HN 0.112 nan 8.240 nan 0.000 0.488 369 V N 1.607 121.475 119.914 -0.076 0.000 2.524 369 V HA 0.712 4.832 4.120 0.000 0.000 0.297 369 V C 0.698 176.772 176.094 -0.034 0.000 1.035 369 V CA -0.652 61.606 62.300 -0.070 0.000 0.867 369 V CB 1.595 33.373 31.823 -0.075 0.000 1.004 369 V HN 1.325 nan 8.190 nan 0.000 0.426 370 G N 1.929 110.708 108.800 -0.035 0.000 2.372 370 G HA2 0.519 4.479 3.960 0.000 0.000 0.283 370 G HA3 0.519 4.479 3.960 0.000 0.000 0.283 370 G C 0.509 175.408 174.900 -0.002 0.000 1.177 370 G CA 0.413 45.510 45.100 -0.005 0.000 0.842 370 G HN 0.886 nan 8.290 nan 0.000 0.503 371 T N -0.628 113.933 114.554 0.012 0.000 3.399 371 T HA 0.441 4.791 4.350 0.000 0.000 0.305 371 T C 1.037 175.744 174.700 0.011 0.000 0.983 371 T CA 0.447 62.553 62.100 0.012 0.000 0.967 371 T CB 0.406 69.286 68.868 0.020 0.000 1.186 371 T HN 0.681 nan 8.240 nan 0.000 0.504 372 G N 1.934 110.746 108.800 0.020 0.000 3.411 372 G HA2 0.506 4.466 3.960 0.000 0.000 0.186 372 G HA3 0.506 4.466 3.960 0.000 0.000 0.186 372 G C 0.072 175.002 174.900 0.050 0.000 1.766 372 G CA -0.824 44.293 45.100 0.029 0.000 0.971 372 G HN 0.401 nan 8.290 nan 0.000 0.590 373 I N 1.579 122.207 120.570 0.097 0.000 2.741 373 I HA -0.019 4.152 4.170 0.000 0.000 0.288 373 I C 1.101 177.268 176.117 0.084 0.000 1.192 373 I CA 1.037 62.406 61.300 0.113 0.000 1.426 373 I CB -0.033 38.098 38.000 0.218 0.000 1.367 373 I HN 0.593 nan 8.210 nan 0.000 0.563 374 M N 4.526 124.166 119.600 0.066 0.000 2.682 374 M HA -0.267 4.213 4.480 0.000 0.000 0.196 374 M C 1.123 177.443 176.300 0.033 0.000 0.542 374 M CA 0.996 56.325 55.300 0.049 0.000 0.593 374 M CB -2.113 30.523 32.600 0.060 0.000 2.183 374 M HN 0.988 nan 8.290 nan 0.000 0.663 375 G N -0.109 108.708 108.800 0.028 0.000 2.166 375 G HA2 -0.329 3.631 3.960 0.000 0.000 0.260 375 G HA3 -0.329 3.631 3.960 0.000 0.000 0.260 375 G C 0.610 175.517 174.900 0.011 0.000 0.986 375 G CA 1.136 46.246 45.100 0.016 0.000 0.683 375 G HN 0.603 nan 8.290 nan 0.000 0.527 376 R N -1.850 118.661 120.500 0.017 0.000 2.676 376 R HA 0.358 4.698 4.340 0.000 0.000 0.241 376 R C 1.293 177.600 176.300 0.011 0.000 0.964 376 R CA -0.254 55.848 56.100 0.004 0.000 1.054 376 R CB 0.030 30.329 30.300 -0.003 0.000 1.603 376 R HN 0.334 nan 8.270 nan 0.000 0.577 377 M N -0.396 119.220 119.600 0.027 0.000 2.157 377 M HA 0.192 4.672 4.480 0.000 0.000 0.304 377 M C 1.350 177.660 176.300 0.016 0.000 1.171 377 M CA 0.528 55.832 55.300 0.007 0.000 1.157 377 M CB 0.451 32.974 32.600 -0.128 0.000 1.403 377 M HN 0.230 nan 8.290 nan 0.000 0.473 378 G N 0.616 109.420 108.800 0.006 0.000 3.189 378 G HA2 -0.063 3.897 3.960 0.000 0.000 0.225 378 G HA3 -0.063 3.897 3.960 0.000 0.000 0.225 378 G C 0.957 175.890 174.900 0.054 0.000 1.159 378 G CA -0.164 44.977 45.100 0.068 0.000 0.763 378 G HN 0.823 nan 8.290 nan 0.000 0.549 379 N N 0.444 119.192 118.700 0.079 0.000 2.289 379 N HA -0.067 4.674 4.740 0.000 0.000 0.184 379 N C 0.409 175.943 175.510 0.040 0.000 1.016 379 N CA 0.955 54.088 53.050 0.139 0.000 0.872 379 N CB 0.133 38.761 38.487 0.234 0.000 0.973 379 N HN 0.110 nan 8.380 nan 0.000 0.433 380 K N -0.949 119.455 120.400 0.008 0.000 2.509 380 K HA 0.656 4.976 4.320 0.000 0.000 0.266 380 K C 0.168 176.784 176.600 0.026 0.000 0.987 380 K CA -0.181 56.077 56.287 -0.050 0.000 0.868 380 K CB 2.390 34.812 32.500 -0.130 0.000 1.421 380 K HN 0.270 nan 8.250 nan 0.000 0.444 381 G N -0.698 108.137 108.800 0.058 0.000 2.291 381 G HA2 0.332 4.292 3.960 0.000 0.000 0.249 381 G HA3 0.332 4.292 3.960 0.000 0.000 0.249 381 G C -1.216 173.740 174.900 0.093 0.000 1.340 381 G CA -0.250 44.889 45.100 0.065 0.000 1.017 381 G HN 0.787 nan 8.290 nan 0.000 0.470 382 G N -1.349 107.477 108.800 0.043 0.000 2.696 382 G HA2 0.918 4.879 3.960 0.000 0.000 0.295 382 G HA3 0.918 4.879 3.960 0.000 0.000 0.295 382 G C -0.716 174.163 174.900 -0.035 0.000 1.398 382 G CA 0.530 45.630 45.100 0.000 0.000 0.920 382 G HN 2.025 nan 8.290 nan 0.000 0.492 383 V N -1.970 117.917 119.914 -0.045 0.000 3.001 383 V HA 1.019 5.139 4.120 0.000 0.000 0.314 383 V C -0.095 175.973 176.094 -0.043 0.000 1.099 383 V CA -0.741 61.542 62.300 -0.027 0.000 0.989 383 V CB 1.461 33.293 31.823 0.016 0.000 1.040 383 V HN 2.080 nan 8.190 nan 0.000 0.434 384 A N 3.287 126.124 122.820 0.029 0.000 2.547 384 A HA 0.885 5.205 4.320 0.000 0.000 0.297 384 A C -1.232 176.462 177.584 0.184 0.000 1.056 384 A CA -0.590 51.504 52.037 0.094 0.000 0.688 384 A CB 1.567 20.670 19.000 0.172 0.000 1.282 384 A HN 0.990 nan 8.150 nan 0.000 0.400 385 I N 2.054 122.695 120.570 0.117 0.000 2.406 385 I HA 0.556 4.727 4.170 0.000 0.000 0.290 385 I C 0.041 176.175 176.117 0.028 0.000 0.999 385 I CA -0.769 60.590 61.300 0.099 0.000 1.124 385 I CB 2.026 40.073 38.000 0.077 0.000 1.289 385 I HN 0.868 nan 8.210 nan 0.000 0.441 386 R N 6.383 126.783 120.500 -0.166 0.000 2.832 386 R HA 0.905 5.245 4.340 0.000 0.000 0.271 386 R C -1.187 175.168 176.300 0.093 0.000 0.996 386 R CA -0.653 55.257 56.100 -0.316 0.000 0.977 386 R CB 1.222 30.920 30.300 -1.004 0.000 1.168 386 R HN 0.545 nan 8.270 nan 0.000 0.482 387 F N -2.560 117.313 119.950 -0.128 0.000 2.858 387 F HA 0.434 4.961 4.527 0.000 0.000 0.319 387 F C -1.515 174.311 175.800 0.043 0.000 1.166 387 F CA -1.258 56.725 58.000 -0.030 0.000 0.899 387 F CB 1.662 40.651 39.000 -0.019 0.000 1.332 387 F HN 0.591 nan 8.300 nan 0.000 0.461 388 Q N 1.551 121.457 119.800 0.177 0.000 2.316 388 Q HA 0.502 4.842 4.340 0.000 0.000 0.264 388 Q C -2.207 173.983 176.000 0.316 0.000 0.987 388 Q CA -0.894 54.974 55.803 0.109 0.000 0.852 388 Q CB 2.067 30.855 28.738 0.085 0.000 1.287 388 Q HN 0.651 nan 8.270 nan 0.000 0.448 389 F N 5.581 125.567 119.950 0.060 0.000 2.427 389 F HA 0.368 4.895 4.527 0.000 0.000 0.348 389 F C 0.333 176.171 175.800 0.064 0.000 1.125 389 F CA -0.146 57.908 58.000 0.091 0.000 0.989 389 F CB 0.153 39.248 39.000 0.157 0.000 1.165 389 F HN 0.838 nan 8.300 nan 0.000 0.442 390 H N 2.692 121.649 119.070 -0.189 0.000 1.452 390 H HA -0.344 4.212 4.556 0.000 0.000 0.090 390 H C 0.300 175.588 175.328 -0.068 0.000 0.989 390 H CA 1.902 57.840 56.048 -0.183 0.000 1.901 390 H CB -0.649 28.849 29.762 -0.440 0.000 2.257 390 H HN 0.551 nan 8.280 nan 0.000 0.961 391 N N 1.260 119.988 118.700 0.045 0.000 2.238 391 N HA 0.133 4.874 4.740 0.000 0.000 0.222 391 N C -0.811 174.691 175.510 -0.015 0.000 1.133 391 N CA 0.395 53.450 53.050 0.008 0.000 0.854 391 N CB 0.747 39.228 38.487 -0.010 0.000 1.041 391 N HN 0.214 nan 8.380 nan 0.000 0.510 392 T N 0.194 114.742 114.554 -0.010 0.000 2.794 392 T HA 0.359 4.709 4.350 0.000 0.000 0.280 392 T C 0.151 174.827 174.700 -0.040 0.000 0.987 392 T CA -0.722 61.362 62.100 -0.027 0.000 0.993 392 T CB 1.129 69.982 68.868 -0.025 0.000 0.939 392 T HN 0.128 nan 8.240 nan 0.000 0.449 393 S N 3.484 119.148 115.700 -0.061 0.000 2.562 393 S HA 0.733 5.203 4.470 0.000 0.000 0.275 393 S C -0.349 174.181 174.600 -0.117 0.000 1.281 393 S CA -0.795 57.364 58.200 -0.069 0.000 1.045 393 S CB 0.235 63.414 63.200 -0.034 0.000 0.962 393 S HN 0.610 nan 8.310 nan 0.000 0.503 394 I N 1.699 122.081 120.570 -0.313 0.000 2.569 394 I HA 0.392 4.562 4.170 0.000 0.000 0.290 394 I C -1.000 174.758 176.117 -0.598 0.000 1.088 394 I CA -0.680 60.319 61.300 -0.501 0.000 1.047 394 I CB 2.093 39.580 38.000 -0.854 0.000 1.237 394 I HN 0.792 nan 8.210 nan 0.000 0.421 395 C N 7.069 126.078 119.300 -0.484 0.000 2.396 395 C HA 0.756 5.216 4.460 0.000 0.000 0.321 395 C C -0.475 174.435 174.990 -0.134 0.000 1.233 395 C CA -0.229 58.490 59.018 -0.497 0.000 1.440 395 C CB 0.874 28.115 27.740 -0.832 0.000 2.110 395 C HN 0.559 nan 8.230 nan 0.000 0.473 396 V N 7.067 126.971 119.914 -0.017 0.000 2.384 396 V HA 0.545 4.666 4.120 0.000 0.000 0.287 396 V C -0.150 175.938 176.094 -0.011 0.000 1.020 396 V CA -0.361 61.978 62.300 0.066 0.000 0.850 396 V CB 1.483 33.408 31.823 0.169 0.000 0.987 396 V HN 0.724 nan 8.190 nan 0.000 0.436 397 V N 3.974 123.817 119.914 -0.118 0.000 2.513 397 V HA 0.538 4.659 4.120 0.000 0.000 0.299 397 V C -0.279 175.589 176.094 -0.376 0.000 1.035 397 V CA -0.679 61.380 62.300 -0.402 0.000 0.889 397 V CB 2.042 33.243 31.823 -1.036 0.000 0.988 397 V HN 0.885 nan 8.190 nan 0.000 0.440 398 N N 2.787 121.337 118.700 -0.250 0.000 2.442 398 N HA 0.498 5.238 4.740 0.000 0.000 0.274 398 N C -0.741 174.741 175.510 -0.048 0.000 1.002 398 N CA -0.249 52.755 53.050 -0.077 0.000 0.910 398 N CB 1.942 40.443 38.487 0.024 0.000 1.244 398 N HN 0.817 nan 8.380 nan 0.000 0.492 399 S N 1.988 117.749 115.700 0.102 0.000 2.513 399 S HA 0.378 4.848 4.470 0.000 0.000 0.299 399 S C -0.962 173.828 174.600 0.316 0.000 1.087 399 S CA -0.796 57.551 58.200 0.244 0.000 1.012 399 S CB 1.196 64.703 63.200 0.511 0.000 1.044 399 S HN 0.661 nan 8.310 nan 0.000 0.485 400 H N 3.078 122.231 119.070 0.138 0.000 2.718 400 H HA 0.516 5.072 4.556 0.000 0.000 0.295 400 H C -0.805 174.576 175.328 0.089 0.000 1.051 400 H CA -0.872 55.235 56.048 0.099 0.000 1.260 400 H CB 0.452 30.245 29.762 0.052 0.000 1.403 400 H HN 0.556 nan 8.280 nan 0.000 0.488 401 L N 2.930 124.252 121.223 0.165 0.000 2.416 401 L HA 0.458 4.798 4.340 0.000 0.000 0.262 401 L C 0.720 177.504 176.870 -0.142 0.000 1.093 401 L CA -1.062 53.791 54.840 0.022 0.000 0.801 401 L CB 1.033 43.128 42.059 0.061 0.000 1.191 401 L HN 0.616 nan 8.230 nan 0.000 0.459 402 A N 1.041 123.772 122.820 -0.148 0.000 2.561 402 A HA 0.394 4.714 4.320 0.000 0.000 0.234 402 A C 0.376 177.827 177.584 -0.222 0.000 1.055 402 A CA 0.221 52.148 52.037 -0.183 0.000 0.756 402 A CB -0.036 18.893 19.000 -0.118 0.000 0.986 402 A HN 0.795 nan 8.150 nan 0.000 0.505 403 A N 2.165 124.805 122.820 -0.301 0.000 2.272 403 A HA 0.654 4.974 4.320 0.000 0.000 0.275 403 A C 0.145 177.513 177.584 -0.359 0.000 1.096 403 A CA -0.021 51.763 52.037 -0.421 0.000 0.822 403 A CB -0.044 18.550 19.000 -0.678 0.000 1.088 403 A HN 1.574 nan 8.150 nan 0.000 0.495 404 H N -1.239 117.825 119.070 -0.010 0.000 4.804 404 H HA -0.123 4.433 4.556 0.000 0.000 0.302 404 H C 0.889 176.239 175.328 0.037 0.000 0.637 404 H CA 0.339 56.401 56.048 0.023 0.000 0.781 404 H CB -1.015 28.759 29.762 0.019 0.000 1.072 404 H HN 0.600 nan 8.280 nan 0.000 0.325 405 I N 0.919 121.606 120.570 0.195 0.000 2.185 405 I HA -0.283 3.887 4.170 0.000 0.000 0.246 405 I C 2.263 178.508 176.117 0.213 0.000 1.088 405 I CA 2.328 63.728 61.300 0.166 0.000 1.347 405 I CB -0.291 37.785 38.000 0.126 0.000 1.041 405 I HN 0.577 nan 8.210 nan 0.000 0.415 406 E N 0.863 121.167 120.200 0.173 0.000 2.489 406 E HA -0.075 4.276 4.350 0.000 0.000 0.193 406 E C 0.604 177.228 176.600 0.039 0.000 1.057 406 E CA 0.469 56.960 56.400 0.152 0.000 0.866 406 E CB -0.175 29.574 29.700 0.082 0.000 0.916 406 E HN 0.494 nan 8.360 nan 0.000 0.500 407 E N 1.010 121.241 120.200 0.051 0.000 2.411 407 E HA 0.042 4.393 4.350 0.000 0.000 0.204 407 E C 0.797 177.349 176.600 -0.081 0.000 1.059 407 E CA -0.377 55.990 56.400 -0.055 0.000 1.112 407 E CB -0.431 29.265 29.700 -0.006 0.000 1.168 407 E HN 0.499 nan 8.360 nan 0.000 0.445 408 Y N -0.164 120.158 120.300 0.036 0.000 2.274 408 Y HA -0.023 4.527 4.550 0.000 0.000 0.290 408 Y C 1.752 177.710 175.900 0.096 0.000 1.145 408 Y CA 0.951 59.098 58.100 0.078 0.000 1.203 408 Y CB -0.409 38.155 38.460 0.174 0.000 0.984 408 Y HN -0.007 nan 8.280 nan 0.000 0.533 409 E N 0.231 120.235 120.200 -0.326 0.000 2.106 409 E HA -0.195 4.156 4.350 0.000 0.000 0.192 409 E C 2.189 178.765 176.600 -0.040 0.000 0.984 409 E CA 1.023 57.343 56.400 -0.133 0.000 0.806 409 E CB -0.118 29.430 29.700 -0.253 0.000 0.750 409 E HN 0.283 nan 8.360 nan 0.000 0.458 410 R N 1.416 121.871 120.500 -0.076 0.000 2.092 410 R HA -0.048 4.293 4.340 0.000 0.000 0.231 410 R C 1.917 178.214 176.300 -0.006 0.000 1.119 410 R CA 1.395 57.474 56.100 -0.036 0.000 0.970 410 R CB -0.146 30.124 30.300 -0.051 0.000 0.864 410 R HN 0.027 nan 8.270 nan 0.000 0.440 411 R N 0.109 120.593 120.500 -0.026 0.000 2.083 411 R HA -0.079 4.262 4.340 0.000 0.000 0.237 411 R C 1.911 178.292 176.300 0.136 0.000 1.137 411 R CA 1.689 57.769 56.100 -0.033 0.000 0.951 411 R CB -0.511 29.575 30.300 -0.357 0.000 0.851 411 R HN 0.283 nan 8.270 nan 0.000 0.434 412 N N 0.795 119.613 118.700 0.197 0.000 2.069 412 N HA -0.218 4.522 4.740 0.000 0.000 0.191 412 N C 1.780 177.387 175.510 0.161 0.000 1.031 412 N CA 1.319 54.489 53.050 0.201 0.000 0.852 412 N CB -0.390 38.202 38.487 0.175 0.000 1.018 412 N HN 0.161 nan 8.380 nan 0.000 0.423 413 Q N 1.002 120.864 119.800 0.102 0.000 2.124 413 Q HA -0.088 4.252 4.340 0.000 0.000 0.202 413 Q C 0.979 177.023 176.000 0.073 0.000 0.977 413 Q CA 1.402 57.248 55.803 0.072 0.000 0.850 413 Q CB -0.223 28.536 28.738 0.035 0.000 0.901 413 Q HN 0.270 nan 8.270 nan 0.000 0.429 414 D N -1.019 119.431 120.400 0.084 0.000 2.117 414 D HA -0.187 4.454 4.640 0.000 0.000 0.197 414 D C 1.592 177.969 176.300 0.128 0.000 0.987 414 D CA 1.274 55.327 54.000 0.088 0.000 0.829 414 D CB -0.474 40.378 40.800 0.086 0.000 0.961 414 D HN 0.380 nan 8.370 nan 0.000 0.460 415 Y N 2.043 122.362 120.300 0.031 0.000 2.097 415 Y HA -0.238 4.312 4.550 0.000 0.000 0.282 415 Y C 2.104 177.982 175.900 -0.037 0.000 1.152 415 Y CA 1.838 59.912 58.100 -0.044 0.000 1.136 415 Y CB -0.040 38.248 38.460 -0.288 0.000 0.975 415 Y HN -0.160 nan 8.280 nan 0.000 0.498 416 K N -0.164 120.236 120.400 -0.000 0.000 2.063 416 K HA -0.193 4.127 4.320 0.000 0.000 0.208 416 K C 1.647 178.190 176.600 -0.096 0.000 1.048 416 K CA 1.666 57.906 56.287 -0.078 0.000 0.928 416 K CB -0.254 32.267 32.500 0.036 0.000 0.713 416 K HN 0.378 nan 8.250 nan 0.000 0.442 417 D N 0.861 121.237 120.400 -0.039 0.000 2.144 417 D HA -0.096 4.544 4.640 0.000 0.000 0.200 417 D C 1.874 178.144 176.300 -0.049 0.000 0.978 417 D CA 0.943 54.924 54.000 -0.033 0.000 0.833 417 D CB -0.150 40.645 40.800 -0.008 0.000 0.961 417 D HN 0.177 nan 8.370 nan 0.000 0.470 418 I N 0.321 120.866 120.570 -0.042 0.000 2.252 418 I HA -0.264 3.907 4.170 0.000 0.000 0.245 418 I C 2.371 178.446 176.117 -0.069 0.000 1.102 418 I CA 0.625 61.905 61.300 -0.034 0.000 1.385 418 I CB -0.126 37.909 38.000 0.058 0.000 1.064 418 I HN 0.058 nan 8.210 nan 0.000 0.414 419 C N 0.387 119.608 119.300 -0.132 0.000 2.446 419 C HA -0.133 4.327 4.460 0.000 0.000 0.277 419 C C 3.285 178.235 174.990 -0.067 0.000 1.275 419 C CA 1.448 60.396 59.018 -0.116 0.000 1.727 419 C CB -1.082 26.498 27.740 -0.266 0.000 2.010 419 C HN 0.644 nan 8.230 nan 0.000 0.486 420 S N 0.713 116.370 115.700 -0.072 0.000 2.414 420 S HA -0.057 4.413 4.470 0.000 0.000 0.227 420 S C 1.736 176.302 174.600 -0.056 0.000 1.022 420 S CA 0.777 58.949 58.200 -0.048 0.000 0.958 420 S CB -0.405 62.773 63.200 -0.037 0.000 0.797 420 S HN 0.654 nan 8.310 nan 0.000 0.493 421 R N -0.336 120.121 120.500 -0.072 0.000 2.223 421 R HA 0.373 4.713 4.340 0.000 0.000 0.198 421 R C 0.317 176.537 176.300 -0.133 0.000 0.984 421 R CA 0.053 56.101 56.100 -0.086 0.000 1.018 421 R CB -0.151 30.103 30.300 -0.076 0.000 0.945 421 R HN 0.369 nan 8.270 nan 0.000 0.479 422 M N 2.293 121.795 119.600 -0.163 0.000 2.292 422 M HA 0.021 4.501 4.480 0.000 0.000 0.342 422 M C -1.045 175.038 176.300 -0.362 0.000 1.538 422 M CA 0.973 56.096 55.300 -0.295 0.000 1.163 422 M CB 0.517 32.947 32.600 -0.283 0.000 1.823 422 M HN -0.060 nan 8.290 nan 0.000 0.462 423 Q N 4.670 124.213 119.800 -0.429 0.000 2.337 423 Q HA 0.488 4.828 4.340 0.000 0.000 0.270 423 Q C -1.543 174.214 176.000 -0.406 0.000 1.043 423 Q CA -0.524 55.085 55.803 -0.322 0.000 0.794 423 Q CB 1.943 30.597 28.738 -0.140 0.000 1.281 423 Q HN 0.605 nan 8.270 nan 0.000 0.446 424 F N 0.175 120.146 119.950 0.036 0.000 2.425 424 F HA 0.392 4.919 4.527 0.000 0.000 0.331 424 F C 0.451 176.269 175.800 0.030 0.000 1.085 424 F CA -0.829 57.196 58.000 0.041 0.000 1.028 424 F CB 0.889 39.938 39.000 0.081 0.000 1.177 424 F HN 0.474 nan 8.300 nan 0.000 0.487 425 C N 1.374 120.799 119.300 0.207 0.000 2.745 425 C HA 0.300 4.760 4.460 0.000 0.000 0.387 425 C C 0.270 175.333 174.990 0.122 0.000 1.312 425 C CA -0.393 58.698 59.018 0.122 0.000 2.204 425 C CB 0.228 28.020 27.740 0.086 0.000 2.686 425 C HN 0.748 nan 8.230 nan 0.000 0.705 426 Q N 0.090 119.934 119.800 0.074 0.000 2.456 426 Q HA 0.311 4.651 4.340 0.000 0.000 0.284 426 Q C -1.908 174.112 176.000 0.034 0.000 1.061 426 Q CA -0.905 54.930 55.803 0.054 0.000 0.799 426 Q CB 1.836 30.600 28.738 0.044 0.000 1.445 426 Q HN 0.469 nan 8.270 nan 0.000 0.411 427 P HA -0.004 nan 4.420 nan 0.000 0.221 427 P C -0.672 176.635 177.300 0.011 0.000 1.150 427 P CA 0.788 63.898 63.100 0.017 0.000 0.800 427 P CB 0.294 32.002 31.700 0.013 0.000 0.787 428 D N -0.563 119.843 120.400 0.010 0.000 2.392 428 D HA 0.144 4.784 4.640 0.000 0.000 0.228 428 D C -1.880 174.425 176.300 0.007 0.000 1.074 428 D CA -2.276 51.727 54.000 0.005 0.000 0.838 428 D CB 1.300 42.101 40.800 0.001 0.000 1.067 428 D HN -0.031 nan 8.370 nan 0.000 0.511 429 P HA 0.036 nan 4.420 nan 0.000 0.241 429 P C 1.183 178.485 177.300 0.003 0.000 1.191 429 P CA 0.240 63.343 63.100 0.006 0.000 0.771 429 P CB 0.486 32.188 31.700 0.004 0.000 0.929 430 S N 0.007 115.707 115.700 0.001 0.000 2.353 430 S HA -0.093 4.377 4.470 0.000 0.000 0.222 430 S C 1.036 175.635 174.600 -0.001 0.000 1.035 430 S CA 0.866 59.066 58.200 -0.001 0.000 1.025 430 S CB -0.861 62.338 63.200 -0.002 0.000 0.902 430 S HN 0.143 nan 8.310 nan 0.000 0.440 431 L N 2.786 124.009 121.223 0.000 0.000 2.464 431 L HA 0.235 4.575 4.340 0.000 0.000 0.264 431 L C -1.974 174.898 176.870 0.003 0.000 1.199 431 L CA -1.854 52.986 54.840 -0.000 0.000 0.818 431 L CB -0.288 41.770 42.059 -0.003 0.000 1.102 431 L HN 0.121 nan 8.230 nan 0.000 0.473 432 P HA 0.189 nan 4.420 nan 0.000 0.271 432 P C -2.572 174.738 177.300 0.016 0.000 1.218 432 P CA -1.207 61.897 63.100 0.006 0.000 0.780 432 P CB -0.207 31.496 31.700 0.004 0.000 0.901 433 P HA 0.084 nan 4.420 nan 0.000 0.268 433 P C 0.028 177.369 177.300 0.069 0.000 1.208 433 P CA 0.062 63.188 63.100 0.043 0.000 0.777 433 P CB 0.311 32.028 31.700 0.029 0.000 0.875 434 L N 1.538 122.838 121.223 0.129 0.000 2.455 434 L HA 0.136 4.476 4.340 0.000 0.000 0.272 434 L C 1.271 178.318 176.870 0.294 0.000 1.174 434 L CA 0.287 55.244 54.840 0.196 0.000 0.869 434 L CB -0.064 42.161 42.059 0.277 0.000 1.130 434 L HN 0.525 nan 8.230 nan 0.000 0.474 435 T N -0.619 114.078 114.554 0.238 0.000 2.923 435 T HA 0.423 4.773 4.350 0.000 0.000 0.281 435 T C 1.324 176.300 174.700 0.460 0.000 0.995 435 T CA -0.833 61.418 62.100 0.252 0.000 0.985 435 T CB 1.294 70.239 68.868 0.127 0.000 1.114 435 T HN 0.384 nan 8.240 nan 0.000 0.548 436 I N 1.156 121.974 120.570 0.414 0.000 2.163 436 I HA -0.224 3.946 4.170 0.000 0.000 0.243 436 I C 2.934 179.316 176.117 0.442 0.000 1.085 436 I CA 1.995 63.563 61.300 0.446 0.000 1.347 436 I CB -0.478 37.715 38.000 0.322 0.000 1.044 436 I HN 0.884 nan 8.210 nan 0.000 0.408 437 S N -0.056 115.827 115.700 0.305 0.000 2.442 437 S HA -0.160 4.310 4.470 0.000 0.000 0.236 437 S C 1.131 175.821 174.600 0.151 0.000 1.007 437 S CA 0.872 59.205 58.200 0.221 0.000 0.965 437 S CB -1.039 62.252 63.200 0.153 0.000 0.773 437 S HN 0.501 nan 8.310 nan 0.000 0.504 438 N N 1.655 120.425 118.700 0.116 0.000 2.906 438 N HA 0.172 4.912 4.740 0.000 0.000 0.282 438 N C -0.928 174.341 175.510 -0.403 0.000 1.293 438 N CA -0.034 52.953 53.050 -0.105 0.000 1.059 438 N CB -0.016 38.378 38.487 -0.155 0.000 1.388 438 N HN 0.531 nan 8.380 nan 0.000 0.533 439 H N -1.689 117.371 119.070 -0.016 0.000 2.930 439 H HA 0.184 4.740 4.556 0.000 0.000 0.371 439 H C 0.030 175.315 175.328 -0.072 0.000 1.169 439 H CA -0.851 55.160 56.048 -0.063 0.000 1.157 439 H CB 1.355 31.066 29.762 -0.086 0.000 1.789 439 H HN -0.048 nan 8.280 nan 0.000 0.547 440 D N 0.815 121.222 120.400 0.010 0.000 2.144 440 D HA -0.043 4.597 4.640 0.000 0.000 0.199 440 D C 0.116 176.386 176.300 -0.049 0.000 0.984 440 D CA 1.231 55.211 54.000 -0.034 0.000 0.834 440 D CB 0.447 41.214 40.800 -0.054 0.000 0.955 440 D HN 0.065 nan 8.370 nan 0.000 0.465 441 V N 1.217 121.093 119.914 -0.063 0.000 2.577 441 V HA 0.373 4.493 4.120 0.000 0.000 0.303 441 V C -0.287 175.760 176.094 -0.078 0.000 1.042 441 V CA -0.684 61.546 62.300 -0.116 0.000 0.872 441 V CB 2.471 34.156 31.823 -0.231 0.000 0.998 441 V HN -0.105 nan 8.190 nan 0.000 0.423 442 I N 5.750 126.306 120.570 -0.022 0.000 2.466 442 I HA 0.509 4.680 4.170 0.000 0.000 0.289 442 I C -0.881 175.359 176.117 0.206 0.000 1.026 442 I CA -0.461 60.904 61.300 0.107 0.000 1.078 442 I CB 1.872 40.017 38.000 0.241 0.000 1.249 442 I HN 0.308 nan 8.210 nan 0.000 0.429 443 L N 5.742 127.087 121.223 0.202 0.000 2.325 443 L HA 0.471 4.811 4.340 0.000 0.000 0.281 443 L C -1.162 175.951 176.870 0.406 0.000 1.004 443 L CA -0.438 54.556 54.840 0.257 0.000 0.823 443 L CB 1.956 44.071 42.059 0.094 0.000 1.236 443 L HN 0.595 nan 8.230 nan 0.000 0.415 444 W N 6.529 128.026 121.300 0.329 0.000 2.538 444 W HA 0.618 5.279 4.660 0.000 0.000 0.322 444 W C -1.664 175.002 176.519 0.247 0.000 1.028 444 W CA -0.914 56.608 57.345 0.295 0.000 1.228 444 W CB 1.857 31.508 29.460 0.319 0.000 1.356 444 W HN 0.321 nan 8.180 nan 0.000 0.452 445 L N 3.788 125.303 121.223 0.486 0.000 2.327 445 L HA 1.118 5.458 4.340 0.000 0.000 0.258 445 L C -0.079 177.027 176.870 0.393 0.000 1.024 445 L CA -0.788 54.302 54.840 0.417 0.000 0.825 445 L CB 1.687 43.925 42.059 0.298 0.000 1.386 445 L HN 0.609 nan 8.230 nan 0.000 0.417 446 G N -0.259 108.743 108.800 0.337 0.000 2.359 446 G HA2 0.243 4.203 3.960 0.000 0.000 0.293 446 G HA3 0.243 4.203 3.960 0.000 0.000 0.293 446 G C -2.041 173.000 174.900 0.235 0.000 1.300 446 G CA -0.434 44.827 45.100 0.268 0.000 0.888 446 G HN 0.874 nan 8.290 nan 0.000 0.541 447 D N 0.842 121.331 120.400 0.148 0.000 2.483 447 D HA 0.299 4.940 4.640 0.000 0.000 0.220 447 D C 1.716 178.174 176.300 0.263 0.000 1.173 447 D CA -0.419 53.663 54.000 0.136 0.000 0.964 447 D CB 0.129 40.862 40.800 -0.112 0.000 1.046 447 D HN 0.333 nan 8.370 nan 0.000 0.517 448 L N 2.458 123.853 121.223 0.287 0.000 2.395 448 L HA 0.002 4.342 4.340 0.000 0.000 0.218 448 L C 1.051 177.982 176.870 0.103 0.000 1.130 448 L CA -0.049 54.973 54.840 0.303 0.000 0.826 448 L CB -0.362 41.959 42.059 0.436 0.000 0.941 448 L HN 0.417 nan 8.230 nan 0.000 0.451 449 N N -1.463 117.301 118.700 0.107 0.000 2.878 449 N HA -0.223 4.517 4.740 0.000 0.000 0.247 449 N C -0.365 175.097 175.510 -0.080 0.000 1.021 449 N CA 0.761 53.792 53.050 -0.031 0.000 0.873 449 N CB -1.236 37.194 38.487 -0.094 0.000 1.128 449 N HN 0.280 nan 8.380 nan 0.000 0.571 450 Y N 0.820 121.183 120.300 0.105 0.000 2.346 450 Y HA 0.327 4.877 4.550 0.000 0.000 0.330 450 Y C 1.619 177.584 175.900 0.108 0.000 1.178 450 Y CA 0.273 58.436 58.100 0.105 0.000 1.331 450 Y CB 0.663 39.182 38.460 0.098 0.000 1.253 450 Y HN -0.129 nan 8.280 nan 0.000 0.529 451 R N 1.723 122.374 120.500 0.252 0.000 3.006 451 R HA 0.503 4.843 4.340 0.000 0.000 0.235 451 R C -1.063 175.332 176.300 0.159 0.000 1.362 451 R CA -1.148 55.054 56.100 0.169 0.000 1.067 451 R CB 0.761 31.137 30.300 0.126 0.000 1.396 451 R HN 0.488 nan 8.270 nan 0.000 0.504 452 I N 2.061 122.692 120.570 0.101 0.000 2.301 452 I HA 0.228 4.398 4.170 0.000 0.000 0.292 452 I C 0.830 176.981 176.117 0.056 0.000 1.046 452 I CA -0.249 61.105 61.300 0.088 0.000 1.282 452 I CB 0.260 38.274 38.000 0.023 0.000 1.409 452 I HN 0.367 nan 8.210 nan 0.000 0.484 453 E N 4.469 124.718 120.200 0.082 0.000 2.422 453 E HA -0.037 4.313 4.350 0.000 0.000 0.260 453 E C 0.936 177.542 176.600 0.009 0.000 1.108 453 E CA 0.356 56.788 56.400 0.054 0.000 0.943 453 E CB 0.806 30.543 29.700 0.062 0.000 0.961 453 E HN 0.645 nan 8.360 nan 0.000 0.443 454 E N -0.126 120.064 120.200 -0.017 0.000 4.609 454 E HA -0.321 4.029 4.350 0.000 0.000 0.178 454 E C -0.283 176.217 176.600 -0.166 0.000 1.274 454 E CA 1.536 57.893 56.400 -0.072 0.000 2.344 454 E CB -0.917 28.764 29.700 -0.032 0.000 1.833 454 E HN 0.476 nan 8.360 nan 0.000 0.404 455 L N 2.277 123.321 121.223 -0.298 0.000 2.483 455 L HA 0.110 4.451 4.340 0.000 0.000 0.275 455 L C 0.593 177.354 176.870 -0.180 0.000 1.220 455 L CA 0.439 55.097 54.840 -0.303 0.000 0.833 455 L CB -0.127 41.694 42.059 -0.396 0.000 1.102 455 L HN 0.308 nan 8.230 nan 0.000 0.490 456 D N 0.284 120.591 120.400 -0.155 0.000 2.340 456 D HA 0.237 4.877 4.640 0.000 0.000 0.251 456 D C 0.821 177.039 176.300 -0.136 0.000 1.080 456 D CA -0.806 53.122 54.000 -0.120 0.000 0.971 456 D CB 1.175 41.919 40.800 -0.094 0.000 1.137 456 D HN 0.146 nan 8.370 nan 0.000 0.475 457 V N 0.711 120.548 119.914 -0.129 0.000 2.332 457 V HA -0.271 3.849 4.120 0.000 0.000 0.248 457 V C 2.021 178.008 176.094 -0.178 0.000 1.055 457 V CA 2.149 64.348 62.300 -0.167 0.000 1.038 457 V CB -0.950 30.784 31.823 -0.149 0.000 0.651 457 V HN 0.560 nan 8.190 nan 0.000 0.450 458 E N 0.103 120.225 120.200 -0.130 0.000 2.072 458 E HA -0.208 4.142 4.350 0.000 0.000 0.191 458 E C 2.142 178.677 176.600 -0.109 0.000 0.985 458 E CA 1.177 57.513 56.400 -0.108 0.000 0.801 458 E CB -0.316 29.340 29.700 -0.074 0.000 0.750 458 E HN 0.460 nan 8.360 nan 0.000 0.452 459 K N 0.687 121.018 120.400 -0.116 0.000 2.057 459 K HA -0.079 4.241 4.320 0.000 0.000 0.206 459 K C 1.843 178.365 176.600 -0.130 0.000 1.050 459 K CA 0.959 57.179 56.287 -0.113 0.000 0.935 459 K CB -0.510 31.913 32.500 -0.129 0.000 0.715 459 K HN 0.023 nan 8.250 nan 0.000 0.439 460 V N 1.454 121.265 119.914 -0.172 0.000 2.287 460 V HA -0.283 3.837 4.120 0.000 0.000 0.248 460 V C 2.146 178.108 176.094 -0.219 0.000 1.053 460 V CA 2.238 64.416 62.300 -0.204 0.000 1.027 460 V CB -0.439 31.226 31.823 -0.264 0.000 0.646 460 V HN 0.366 nan 8.190 nan 0.000 0.447 461 K N -0.169 120.080 120.400 -0.253 0.000 2.148 461 K HA -0.200 4.120 4.320 0.000 0.000 0.204 461 K C 2.199 178.769 176.600 -0.050 0.000 1.050 461 K CA 1.177 57.335 56.287 -0.216 0.000 0.942 461 K CB -0.154 32.206 32.500 -0.232 0.000 0.724 461 K HN 0.222 nan 8.250 nan 0.000 0.446 462 K N 1.787 122.153 120.400 -0.057 0.000 2.007 462 K HA -0.039 4.281 4.320 0.000 0.000 0.206 462 K C 1.819 178.408 176.600 -0.019 0.000 1.047 462 K CA 1.177 57.450 56.287 -0.024 0.000 0.937 462 K CB -0.491 31.988 32.500 -0.034 0.000 0.718 462 K HN 0.010 nan 8.250 nan 0.000 0.438 463 L N 0.438 121.641 121.223 -0.033 0.000 2.089 463 L HA -0.229 4.111 4.340 0.000 0.000 0.213 463 L C 2.373 179.227 176.870 -0.026 0.000 1.079 463 L CA 1.488 56.315 54.840 -0.022 0.000 0.758 463 L CB -0.449 41.611 42.059 0.001 0.000 0.891 463 L HN 0.202 nan 8.230 nan 0.000 0.433 464 I N -0.781 119.802 120.570 0.022 0.000 2.315 464 I HA -0.250 3.920 4.170 0.000 0.000 0.248 464 I C 2.555 178.733 176.117 0.103 0.000 1.117 464 I CA 1.112 62.490 61.300 0.131 0.000 1.404 464 I CB -0.218 37.924 38.000 0.235 0.000 1.071 464 I HN 0.278 nan 8.210 nan 0.000 0.419 465 E N 0.991 121.241 120.200 0.084 0.000 2.150 465 E HA -0.214 4.136 4.350 0.000 0.000 0.193 465 E C 1.815 178.415 176.600 0.000 0.000 0.985 465 E CA 0.948 57.388 56.400 0.067 0.000 0.814 465 E CB 0.149 29.890 29.700 0.067 0.000 0.752 465 E HN 0.487 nan 8.360 nan 0.000 0.466 466 E N 0.210 120.387 120.200 -0.038 0.000 2.427 466 E HA -0.070 4.280 4.350 0.000 0.000 0.196 466 E C -0.027 176.473 176.600 -0.166 0.000 1.028 466 E CA 0.245 56.600 56.400 -0.074 0.000 0.864 466 E CB 0.142 29.806 29.700 -0.060 0.000 0.813 466 E HN 0.114 nan 8.360 nan 0.000 0.514 467 K N 0.875 121.098 120.400 -0.296 0.000 3.129 467 K HA -0.176 4.144 4.320 0.000 0.000 0.273 467 K C -0.510 175.626 176.600 -0.773 0.000 1.123 467 K CA 0.602 56.451 56.287 -0.730 0.000 0.800 467 K CB -1.115 31.130 32.500 -0.425 0.000 1.238 467 K HN 0.073 nan 8.250 nan 0.000 0.492 468 D N 0.254 120.397 120.400 -0.427 0.000 2.631 468 D HA 0.114 4.754 4.640 0.000 0.000 0.227 468 D C 0.542 176.837 176.300 -0.008 0.000 1.146 468 D CA -0.344 53.549 54.000 -0.179 0.000 1.009 468 D CB -0.101 40.668 40.800 -0.052 0.000 1.057 468 D HN 0.051 nan 8.370 nan 0.000 0.509 469 F N 0.489 120.547 119.950 0.179 0.000 2.325 469 F HA -0.048 4.479 4.527 0.000 0.000 0.299 469 F C 2.456 178.412 175.800 0.261 0.000 1.090 469 F CA 0.460 58.642 58.000 0.303 0.000 1.392 469 F CB -0.517 38.637 39.000 0.257 0.000 1.053 469 F HN 0.353 nan 8.300 nan 0.000 0.521 470 Q N 0.078 120.052 119.800 0.290 0.000 2.084 470 Q HA -0.259 4.081 4.340 0.000 0.000 0.202 470 Q C 2.174 178.320 176.000 0.243 0.000 0.978 470 Q CA 1.842 57.772 55.803 0.212 0.000 0.844 470 Q CB -0.201 28.607 28.738 0.117 0.000 0.898 470 Q HN 0.385 nan 8.270 nan 0.000 0.426 471 M N 0.262 119.993 119.600 0.218 0.000 2.123 471 M HA -0.099 4.381 4.480 0.000 0.000 0.263 471 M C 1.878 178.372 176.300 0.325 0.000 1.069 471 M CA 1.102 56.528 55.300 0.210 0.000 1.133 471 M CB -0.549 32.150 32.600 0.165 0.000 1.356 471 M HN 0.311 nan 8.290 nan 0.000 0.415 472 L N -0.483 120.966 121.223 0.377 0.000 2.042 472 L HA -0.204 4.136 4.340 0.000 0.000 0.210 472 L C 2.238 179.451 176.870 0.571 0.000 1.076 472 L CA 1.952 57.055 54.840 0.438 0.000 0.749 472 L CB -1.305 40.980 42.059 0.377 0.000 0.893 472 L HN 0.544 nan 8.230 nan 0.000 0.432 473 Y N 0.113 120.687 120.300 0.456 0.000 2.333 473 Y HA -0.155 4.395 4.550 0.000 0.000 0.290 473 Y C 2.285 178.239 175.900 0.090 0.000 1.144 473 Y CA 1.105 59.356 58.100 0.253 0.000 1.228 473 Y CB -0.486 37.955 38.460 -0.032 0.000 0.985 473 Y HN 0.257 nan 8.280 nan 0.000 0.542 474 A N -1.155 121.649 122.820 -0.028 0.000 2.125 474 A HA -0.177 4.144 4.320 0.000 0.000 0.219 474 A C 1.212 178.502 177.584 -0.490 0.000 1.156 474 A CA 1.434 53.275 52.037 -0.328 0.000 0.671 474 A CB -1.036 17.746 19.000 -0.363 0.000 0.794 474 A HN 0.615 nan 8.150 nan 0.000 0.459 475 Y N -0.654 119.612 120.300 -0.056 0.000 2.507 475 Y HA 0.214 4.764 4.550 0.000 0.000 0.254 475 Y C 0.399 176.268 175.900 -0.051 0.000 1.171 475 Y CA -1.022 57.047 58.100 -0.051 0.000 1.238 475 Y CB -0.052 38.403 38.460 -0.008 0.000 1.148 475 Y HN 0.349 nan 8.280 nan 0.000 0.525 476 D N 0.161 120.565 120.400 0.007 0.000 2.351 476 D HA 0.019 4.659 4.640 0.000 0.000 0.251 476 D C 1.007 177.257 176.300 -0.082 0.000 1.137 476 D CA 0.243 54.264 54.000 0.035 0.000 0.879 476 D CB 1.039 41.863 40.800 0.040 0.000 1.181 476 D HN 0.210 nan 8.370 nan 0.000 0.448 477 Q N 2.066 121.873 119.800 0.011 0.000 2.119 477 Q HA -0.096 4.244 4.340 0.000 0.000 0.201 477 Q C 1.676 177.527 176.000 -0.248 0.000 0.972 477 Q CA 0.641 56.419 55.803 -0.043 0.000 0.847 477 Q CB -0.021 28.826 28.738 0.181 0.000 0.903 477 Q HN 0.601 nan 8.270 nan 0.000 0.433 478 L N 1.431 122.448 121.223 -0.344 0.000 2.027 478 L HA -0.190 4.150 4.340 0.000 0.000 0.206 478 L C 2.238 178.866 176.870 -0.404 0.000 1.074 478 L CA 1.871 56.327 54.840 -0.639 0.000 0.745 478 L CB -0.508 41.254 42.059 -0.494 0.000 0.898 478 L HN 0.026 nan 8.230 nan 0.000 0.433 479 K N -0.160 120.041 120.400 -0.332 0.000 2.034 479 K HA -0.246 4.075 4.320 0.000 0.000 0.214 479 K C 2.129 178.550 176.600 -0.298 0.000 1.051 479 K CA 2.535 58.605 56.287 -0.362 0.000 0.931 479 K CB -0.410 31.641 32.500 -0.748 0.000 0.715 479 K HN 0.456 nan 8.250 nan 0.000 0.446 480 I N 1.138 121.535 120.570 -0.289 0.000 2.179 480 I HA -0.298 3.873 4.170 0.000 0.000 0.242 480 I C 2.656 178.656 176.117 -0.194 0.000 1.088 480 I CA 1.088 62.252 61.300 -0.226 0.000 1.357 480 I CB -0.278 37.596 38.000 -0.211 0.000 1.051 480 I HN 0.252 nan 8.210 nan 0.000 0.409 481 Q N 0.216 119.883 119.800 -0.222 0.000 2.124 481 Q HA -0.125 4.215 4.340 0.000 0.000 0.202 481 Q C 2.503 178.405 176.000 -0.164 0.000 0.977 481 Q CA 1.311 57.008 55.803 -0.177 0.000 0.850 481 Q CB -0.684 27.930 28.738 -0.207 0.000 0.901 481 Q HN 0.401 nan 8.270 nan 0.000 0.429 482 V N 1.243 121.037 119.914 -0.201 0.000 2.343 482 V HA -0.247 3.873 4.120 0.000 0.000 0.247 482 V C 2.374 178.401 176.094 -0.112 0.000 1.051 482 V CA 1.732 63.942 62.300 -0.151 0.000 1.036 482 V CB -1.092 30.632 31.823 -0.165 0.000 0.654 482 V HN 0.329 nan 8.190 nan 0.000 0.451 483 A N 0.010 122.757 122.820 -0.122 0.000 1.933 483 A HA -0.089 4.231 4.320 0.000 0.000 0.218 483 A C 2.267 179.806 177.584 -0.076 0.000 1.175 483 A CA 1.930 53.909 52.037 -0.097 0.000 0.628 483 A CB -0.645 18.289 19.000 -0.111 0.000 0.814 483 A HN 0.602 nan 8.150 nan 0.000 0.444 484 A N -1.483 121.290 122.820 -0.078 0.000 2.235 484 A HA 0.227 4.547 4.320 0.000 0.000 0.208 484 A C 1.062 178.623 177.584 -0.038 0.000 1.172 484 A CA 0.962 52.967 52.037 -0.053 0.000 0.786 484 A CB -0.462 18.509 19.000 -0.047 0.000 0.804 484 A HN 0.521 nan 8.150 nan 0.000 0.479 485 K N -1.560 118.812 120.400 -0.047 0.000 3.160 485 K HA -0.177 4.143 4.320 0.000 0.000 0.280 485 K C 0.912 177.498 176.600 -0.024 0.000 1.154 485 K CA 0.999 57.266 56.287 -0.033 0.000 0.822 485 K CB -2.446 30.044 32.500 -0.018 0.000 1.239 485 K HN 0.784 nan 8.250 nan 0.000 0.489 486 T N -3.061 111.472 114.554 -0.035 0.000 3.054 486 T HA 0.209 4.559 4.350 0.000 0.000 0.259 486 T C 0.889 175.553 174.700 -0.059 0.000 1.092 486 T CA 0.632 62.724 62.100 -0.014 0.000 1.121 486 T CB 0.078 68.957 68.868 0.019 0.000 0.912 486 T HN 0.265 nan 8.240 nan 0.000 0.489 487 V N -3.807 116.005 119.914 -0.170 0.000 3.147 487 V HA 0.681 4.801 4.120 0.000 0.000 0.306 487 V C -0.487 175.322 176.094 -0.475 0.000 1.209 487 V CA -1.812 60.185 62.300 -0.505 0.000 1.023 487 V CB 0.834 32.313 31.823 -0.572 0.000 1.059 487 V HN 0.128 nan 8.190 nan 0.000 0.435 488 F N -0.808 118.551 119.950 -0.986 0.000 3.067 488 F HA -0.165 4.362 4.527 0.000 0.000 0.279 488 F C 0.853 176.632 175.800 -0.035 0.000 0.945 488 F CA 1.403 59.044 58.000 -0.598 0.000 0.948 488 F CB -1.245 37.316 39.000 -0.733 0.000 0.898 488 F HN 0.890 nan 8.300 nan 0.000 0.746 489 E N 0.533 120.827 120.200 0.156 0.000 2.415 489 E HA 0.340 4.690 4.350 0.000 0.000 0.260 489 E C 1.332 178.053 176.600 0.201 0.000 1.016 489 E CA 0.990 57.477 56.400 0.146 0.000 0.924 489 E CB 0.155 29.916 29.700 0.103 0.000 0.961 489 E HN 0.599 nan 8.360 nan 0.000 0.459 490 G N 3.707 112.559 108.800 0.087 0.000 2.179 490 G HA2 -0.310 3.650 3.960 0.000 0.000 0.260 490 G HA3 -0.310 3.650 3.960 0.000 0.000 0.260 490 G C -0.027 174.794 174.900 -0.131 0.000 0.977 490 G CA -0.059 45.022 45.100 -0.032 0.000 0.641 490 G HN 0.494 nan 8.290 nan 0.000 0.533 491 F N 1.320 121.218 119.950 -0.087 0.000 2.371 491 F HA 0.599 5.126 4.527 0.000 0.000 0.329 491 F C 1.069 176.650 175.800 -0.365 0.000 1.107 491 F CA 0.207 58.101 58.000 -0.178 0.000 1.137 491 F CB 1.532 40.512 39.000 -0.033 0.000 1.214 491 F HN -0.045 nan 8.300 nan 0.000 0.536 492 T N 1.482 115.726 114.554 -0.516 0.000 2.855 492 T HA 0.295 4.645 4.350 0.000 0.000 0.281 492 T C -0.951 173.270 174.700 -0.798 0.000 1.007 492 T CA -0.793 60.834 62.100 -0.787 0.000 1.009 492 T CB 1.585 69.687 68.868 -1.276 0.000 0.983 492 T HN 0.528 nan 8.240 nan 0.000 0.455 493 E N 1.064 120.977 120.200 -0.480 0.000 2.199 493 E HA 0.582 4.932 4.350 0.000 0.000 0.269 493 E C 0.195 176.705 176.600 -0.149 0.000 0.899 493 E CA -0.816 55.419 56.400 -0.276 0.000 0.772 493 E CB 1.309 30.904 29.700 -0.175 0.000 1.155 493 E HN 0.772 nan 8.360 nan 0.000 0.408 494 G N 2.303 111.110 108.800 0.012 0.000 2.606 494 G HA2 -0.002 3.958 3.960 0.000 0.000 0.252 494 G HA3 -0.002 3.958 3.960 0.000 0.000 0.252 494 G C -0.239 174.693 174.900 0.054 0.000 1.206 494 G CA -0.350 44.812 45.100 0.102 0.000 0.861 494 G HN 0.663 nan 8.290 nan 0.000 0.561 495 E N -0.322 119.873 120.200 -0.008 0.000 2.415 495 E HA 0.040 4.390 4.350 0.000 0.000 0.263 495 E C -0.107 176.334 176.600 -0.265 0.000 0.995 495 E CA -0.196 56.082 56.400 -0.202 0.000 0.915 495 E CB 0.302 29.917 29.700 -0.142 0.000 0.951 495 E HN 0.234 nan 8.360 nan 0.000 0.449 496 L N 4.828 125.653 121.223 -0.663 0.000 2.325 496 L HA 0.104 4.444 4.340 0.000 0.000 0.284 496 L C 1.244 177.650 176.870 -0.775 0.000 1.089 496 L CA 0.054 54.256 54.840 -1.063 0.000 0.836 496 L CB 0.583 41.614 42.059 -1.713 0.000 1.184 496 L HN 0.685 nan 8.230 nan 0.000 0.444 497 T N -1.297 112.894 114.554 -0.605 0.000 3.040 497 T HA 0.227 4.578 4.350 0.000 0.000 0.266 497 T C 0.135 174.695 174.700 -0.234 0.000 1.005 497 T CA -0.400 61.571 62.100 -0.215 0.000 0.906 497 T CB -0.179 68.692 68.868 0.006 0.000 1.082 497 T HN 0.219 nan 8.240 nan 0.000 0.531 498 F N 1.687 121.404 119.950 -0.388 0.000 2.497 498 F HA 0.740 5.267 4.527 0.000 0.000 0.331 498 F C 0.207 175.735 175.800 -0.452 0.000 1.060 498 F CA -1.605 56.210 58.000 -0.309 0.000 0.989 498 F CB 0.907 39.799 39.000 -0.179 0.000 1.245 498 F HN 0.119 nan 8.300 nan 0.000 0.486 499 Q N 0.563 120.372 119.800 0.014 0.000 2.312 499 Q HA 0.469 4.810 4.340 0.000 0.000 0.236 499 Q C -2.766 173.380 176.000 0.243 0.000 0.965 499 Q CA -1.887 53.949 55.803 0.055 0.000 0.894 499 Q CB 0.489 29.460 28.738 0.388 0.000 1.225 499 Q HN 0.359 nan 8.270 nan 0.000 0.478 500 P HA -0.134 nan 4.420 nan 0.000 0.265 500 P C 0.104 177.628 177.300 0.374 0.000 1.167 500 P CA 0.840 63.815 63.100 -0.208 0.000 0.760 500 P CB 0.460 31.896 31.700 -0.439 0.000 0.783 501 T N -0.515 114.307 114.554 0.446 0.000 3.069 501 T HA 0.146 4.497 4.350 0.000 0.000 0.252 501 T C -0.041 175.009 174.700 0.583 0.000 1.053 501 T CA 0.077 62.500 62.100 0.538 0.000 0.964 501 T CB -0.477 68.659 68.868 0.447 0.000 1.005 501 T HN 0.436 nan 8.240 nan 0.000 0.532 502 Y N 0.635 121.067 120.300 0.221 0.000 2.534 502 Y HA 0.631 5.182 4.550 0.000 0.000 0.345 502 Y C -1.294 174.569 175.900 -0.062 0.000 1.031 502 Y CA -1.460 56.615 58.100 -0.042 0.000 1.022 502 Y CB 1.720 40.003 38.460 -0.295 0.000 1.292 502 Y HN -0.063 nan 8.280 nan 0.000 0.459 503 K N 4.815 124.831 120.400 -0.639 0.000 2.345 503 K HA 0.435 4.755 4.320 0.000 0.000 0.255 503 K C -2.197 174.198 176.600 -0.341 0.000 0.934 503 K CA -0.561 55.259 56.287 -0.778 0.000 0.801 503 K CB 1.121 32.796 32.500 -1.374 0.000 1.137 503 K HN 0.765 nan 8.250 nan 0.000 0.424 504 Y N 1.212 121.476 120.300 -0.060 0.000 2.487 504 Y HA 0.199 4.750 4.550 0.000 0.000 0.337 504 Y C 0.071 175.958 175.900 -0.021 0.000 1.076 504 Y CA -0.756 57.328 58.100 -0.027 0.000 1.115 504 Y CB 1.270 39.693 38.460 -0.061 0.000 1.235 504 Y HN 0.574 nan 8.280 nan 0.000 0.468 505 D N 1.333 121.812 120.400 0.132 0.000 2.458 505 D HA 0.015 4.655 4.640 0.000 0.000 0.243 505 D C -0.076 176.285 176.300 0.102 0.000 1.146 505 D CA 0.310 54.364 54.000 0.089 0.000 0.877 505 D CB 0.668 41.502 40.800 0.057 0.000 1.176 505 D HN 0.466 nan 8.370 nan 0.000 0.461 506 T N 1.458 116.066 114.554 0.089 0.000 2.939 506 T HA 0.289 4.639 4.350 0.000 0.000 0.312 506 T C 1.469 176.202 174.700 0.055 0.000 1.064 506 T CA 1.034 63.182 62.100 0.081 0.000 1.136 506 T CB 0.477 69.391 68.868 0.076 0.000 1.035 506 T HN 0.631 nan 8.240 nan 0.000 0.538 507 G N 1.947 110.774 108.800 0.045 0.000 2.162 507 G HA2 -0.224 3.736 3.960 0.000 0.000 0.260 507 G HA3 -0.224 3.736 3.960 0.000 0.000 0.260 507 G C 0.259 175.163 174.900 0.006 0.000 0.976 507 G CA 0.627 45.742 45.100 0.025 0.000 0.655 507 G HN 1.437 nan 8.290 nan 0.000 0.533 508 S N -1.952 113.748 115.700 -0.001 0.000 2.705 508 S HA 0.678 5.148 4.470 0.000 0.000 0.280 508 S C -0.584 173.981 174.600 -0.058 0.000 1.174 508 S CA 0.110 58.299 58.200 -0.019 0.000 0.823 508 S CB 1.834 65.037 63.200 0.004 0.000 1.162 508 S HN -0.104 nan 8.310 nan 0.000 0.487 509 D N 0.859 121.218 120.400 -0.068 0.000 2.462 509 D HA 0.331 4.971 4.640 0.000 0.000 0.221 509 D C -0.840 175.439 176.300 -0.035 0.000 1.173 509 D CA -0.021 53.922 54.000 -0.096 0.000 0.831 509 D CB 0.074 40.786 40.800 -0.146 0.000 1.001 509 D HN 0.435 nan 8.370 nan 0.000 0.499 510 D N -0.079 120.307 120.400 -0.023 0.000 2.225 510 D HA 0.109 4.750 4.640 0.000 0.000 0.249 510 D C 0.448 176.652 176.300 -0.160 0.000 1.052 510 D CA -0.318 53.601 54.000 -0.136 0.000 0.909 510 D CB 0.935 41.712 40.800 -0.039 0.000 1.186 510 D HN 0.008 nan 8.370 nan 0.000 0.431 511 W N 0.464 121.702 121.300 -0.103 0.000 2.158 511 W HA 0.019 4.679 4.660 0.000 0.000 0.339 511 W C 1.013 177.432 176.519 -0.167 0.000 1.294 511 W CA -0.688 56.506 57.345 -0.251 0.000 1.231 511 W CB 0.236 29.553 29.460 -0.238 0.000 1.143 511 W HN 0.303 nan 8.180 nan 0.000 0.571 512 D N 1.663 122.102 120.400 0.065 0.000 3.061 512 D HA -0.144 4.496 4.640 0.000 0.000 0.226 512 D C 1.130 177.440 176.300 0.017 0.000 1.168 512 D CA 1.002 55.001 54.000 -0.003 0.000 0.822 512 D CB 0.551 41.294 40.800 -0.094 0.000 1.152 512 D HN 0.424 nan 8.370 nan 0.000 0.555 513 T N 0.126 114.694 114.554 0.023 0.000 3.145 513 T HA 0.175 4.525 4.350 0.000 0.000 0.255 513 T C 0.968 175.674 174.700 0.011 0.000 1.039 513 T CA -0.025 62.086 62.100 0.020 0.000 0.928 513 T CB -0.277 68.605 68.868 0.024 0.000 1.029 513 T HN 0.321 nan 8.240 nan 0.000 0.554 514 S N 0.638 116.343 115.700 0.007 0.000 2.633 514 S HA 0.484 4.955 4.470 0.000 0.000 0.257 514 S C 1.748 176.349 174.600 0.002 0.000 1.265 514 S CA 0.164 58.369 58.200 0.007 0.000 0.980 514 S CB 0.094 63.301 63.200 0.012 0.000 1.017 514 S HN 0.501 nan 8.310 nan 0.000 0.577 515 E N 0.645 120.847 120.200 0.003 0.000 2.072 515 E HA -0.150 4.200 4.350 0.000 0.000 0.191 515 E C 1.880 178.477 176.600 -0.005 0.000 0.985 515 E CA 1.714 58.114 56.400 -0.001 0.000 0.801 515 E CB -1.172 28.528 29.700 0.001 0.000 0.750 515 E HN 0.874 nan 8.360 nan 0.000 0.452 516 K N -0.983 119.417 120.400 -0.001 0.000 2.280 516 K HA 0.030 4.350 4.320 0.000 0.000 0.202 516 K C 1.299 177.889 176.600 -0.017 0.000 1.047 516 K CA 0.365 56.651 56.287 -0.002 0.000 0.942 516 K CB -1.149 31.362 32.500 0.018 0.000 0.739 516 K HN 0.465 nan 8.250 nan 0.000 0.457 517 C N 3.086 122.371 119.300 -0.026 0.000 3.349 517 C HA -0.129 4.331 4.460 0.000 0.000 0.275 517 C C -0.133 174.811 174.990 -0.077 0.000 1.322 517 C CA -0.294 58.697 59.018 -0.046 0.000 2.261 517 C CB -1.569 26.148 27.740 -0.038 0.000 1.446 517 C HN 0.345 nan 8.230 nan 0.000 0.533 518 R N 2.021 122.458 120.500 -0.104 0.000 2.590 518 R HA 0.507 4.847 4.340 0.000 0.000 0.274 518 R C 0.704 176.884 176.300 -0.200 0.000 1.061 518 R CA 0.699 56.727 56.100 -0.120 0.000 1.081 518 R CB 0.447 30.643 30.300 -0.172 0.000 0.984 518 R HN 0.872 nan 8.270 nan 0.000 0.448 519 A N 5.608 128.341 122.820 -0.145 0.000 2.450 519 A HA 0.339 4.660 4.320 0.000 0.000 0.255 519 A C -1.880 175.545 177.584 -0.264 0.000 1.096 519 A CA -1.154 50.749 52.037 -0.222 0.000 0.778 519 A CB -0.230 18.690 19.000 -0.134 0.000 1.031 519 A HN 0.379 nan 8.150 nan 0.000 0.494 520 P HA 0.334 nan 4.420 nan 0.000 0.267 520 P C -0.352 176.813 177.300 -0.224 0.000 1.201 520 P CA 0.540 63.303 63.100 -0.562 0.000 0.775 520 P CB 0.701 31.728 31.700 -1.122 0.000 0.854 521 A N 1.648 124.446 122.820 -0.037 0.000 2.589 521 A HA 0.415 4.736 4.320 0.000 0.000 0.296 521 A C -1.523 176.116 177.584 0.092 0.000 1.062 521 A CA -0.635 51.423 52.037 0.036 0.000 0.686 521 A CB 0.932 20.025 19.000 0.156 0.000 1.282 521 A HN 0.433 nan 8.150 nan 0.000 0.404 522 W N 2.825 124.226 121.300 0.168 0.000 1.836 522 W HA 0.260 4.921 4.660 0.000 0.000 0.449 522 W C 0.552 177.192 176.519 0.202 0.000 0.787 522 W CA -0.712 56.745 57.345 0.186 0.000 1.729 522 W CB 0.648 30.175 29.460 0.113 0.000 1.802 522 W HN 0.783 nan 8.180 nan 0.000 0.257 523 C N 0.202 119.727 119.300 0.374 0.000 2.450 523 C HA -0.064 4.396 4.460 0.000 0.000 0.279 523 C C 0.796 175.982 174.990 0.327 0.000 1.335 523 C CA 0.857 60.042 59.018 0.278 0.000 1.749 523 C CB -0.419 27.435 27.740 0.189 0.000 1.963 523 C HN 0.323 nan 8.230 nan 0.000 0.501 524 D N 1.577 122.209 120.400 0.387 0.000 2.349 524 D HA 0.363 5.003 4.640 0.000 0.000 0.232 524 D C -0.138 176.390 176.300 0.380 0.000 1.071 524 D CA 0.104 54.308 54.000 0.341 0.000 0.832 524 D CB 0.953 41.945 40.800 0.321 0.000 1.086 524 D HN 0.332 nan 8.370 nan 0.000 0.504 525 R N 1.707 122.418 120.500 0.353 0.000 2.808 525 R HA 0.658 4.998 4.340 0.000 0.000 0.272 525 R C -0.467 176.051 176.300 0.363 0.000 0.995 525 R CA -0.823 55.505 56.100 0.381 0.000 0.917 525 R CB 1.953 32.393 30.300 0.233 0.000 1.217 525 R HN 0.388 nan 8.270 nan 0.000 0.471 526 I N 2.420 123.206 120.570 0.359 0.000 2.534 526 I HA 0.412 4.582 4.170 0.000 0.000 0.288 526 I C -1.001 175.223 176.117 0.177 0.000 1.077 526 I CA -0.803 60.667 61.300 0.284 0.000 1.051 526 I CB 1.823 40.001 38.000 0.296 0.000 1.234 526 I HN 0.205 nan 8.210 nan 0.000 0.425 527 L N 5.201 126.574 121.223 0.250 0.000 2.303 527 L HA 0.708 5.048 4.340 0.000 0.000 0.256 527 L C -1.188 176.018 176.870 0.559 0.000 1.034 527 L CA -0.329 54.654 54.840 0.238 0.000 0.832 527 L CB 1.784 43.774 42.059 -0.116 0.000 1.403 527 L HN 0.715 nan 8.230 nan 0.000 0.419 528 W N -0.007 121.488 121.300 0.325 0.000 3.118 528 W HA 0.821 5.481 4.660 0.000 0.000 0.328 528 W C -1.637 174.865 176.519 -0.029 0.000 1.239 528 W CA -0.993 56.445 57.345 0.155 0.000 1.176 528 W CB 1.306 30.652 29.460 -0.191 0.000 1.433 528 W HN 0.487 nan 8.180 nan 0.000 0.562 529 K N 2.353 122.710 120.400 -0.071 0.000 2.535 529 K HA 0.659 4.979 4.320 0.000 0.000 0.251 529 K C -0.503 176.037 176.600 -0.100 0.000 0.942 529 K CA -0.341 55.743 56.287 -0.339 0.000 0.798 529 K CB 1.696 33.641 32.500 -0.926 0.000 1.267 529 K HN 1.440 nan 8.250 nan 0.000 0.434 530 G N 2.597 111.374 108.800 -0.039 0.000 2.353 530 G HA2 0.029 3.989 3.960 0.000 0.000 0.308 530 G HA3 0.029 3.989 3.960 0.000 0.000 0.308 530 G C -1.702 173.204 174.900 0.010 0.000 1.418 530 G CA -1.065 44.016 45.100 -0.032 0.000 0.966 530 G HN 0.461 nan 8.290 nan 0.000 0.638 531 K N 0.053 120.444 120.400 -0.016 0.000 2.168 531 K HA 0.405 4.725 4.320 0.000 0.000 0.258 531 K C 0.723 177.314 176.600 -0.014 0.000 1.010 531 K CA 0.241 56.525 56.287 -0.005 0.000 0.929 531 K CB 0.257 32.748 32.500 -0.015 0.000 0.998 531 K HN 0.687 nan 8.250 nan 0.000 0.479 532 N N 0.161 118.861 118.700 0.000 0.000 2.735 532 N HA -0.212 4.528 4.740 0.000 0.000 0.248 532 N C -1.280 174.209 175.510 -0.036 0.000 1.083 532 N CA 0.294 53.339 53.050 -0.009 0.000 0.703 532 N CB -1.381 37.099 38.487 -0.013 0.000 1.005 532 N HN 0.366 nan 8.380 nan 0.000 0.550 533 I N -0.009 120.541 120.570 -0.033 0.000 2.404 533 I HA 0.370 4.540 4.170 0.000 0.000 0.293 533 I C 0.103 176.164 176.117 -0.094 0.000 0.992 533 I CA -0.422 60.797 61.300 -0.136 0.000 1.149 533 I CB 1.966 39.787 38.000 -0.300 0.000 1.315 533 I HN -0.076 nan 8.210 nan 0.000 0.446 534 T N 4.976 119.465 114.554 -0.109 0.000 2.879 534 T HA 0.228 4.578 4.350 0.000 0.000 0.290 534 T C -0.651 173.963 174.700 -0.142 0.000 0.993 534 T CA -0.515 61.533 62.100 -0.086 0.000 0.975 534 T CB 1.566 70.419 68.868 -0.025 0.000 0.981 534 T HN 0.523 nan 8.240 nan 0.000 0.439 535 Q N 3.411 123.043 119.800 -0.280 0.000 2.295 535 Q HA 0.348 4.688 4.340 0.000 0.000 0.259 535 Q C 0.392 176.239 176.000 -0.255 0.000 0.976 535 Q CA -0.288 55.241 55.803 -0.456 0.000 0.923 535 Q CB 0.473 28.879 28.738 -0.553 0.000 1.185 535 Q HN 0.678 nan 8.270 nan 0.000 0.410 536 L N 2.135 123.200 121.223 -0.262 0.000 2.477 536 L HA 0.196 4.536 4.340 0.000 0.000 0.220 536 L C 0.364 177.168 176.870 -0.110 0.000 1.106 536 L CA 0.040 54.800 54.840 -0.134 0.000 0.851 536 L CB 0.196 42.200 42.059 -0.091 0.000 0.994 536 L HN 0.650 nan 8.230 nan 0.000 0.462 537 S N -1.941 113.657 115.700 -0.169 0.000 2.565 537 S HA 0.490 4.960 4.470 0.000 0.000 0.274 537 S C -1.686 172.900 174.600 -0.022 0.000 1.144 537 S CA -0.681 57.480 58.200 -0.065 0.000 0.849 537 S CB 2.061 65.238 63.200 -0.039 0.000 1.103 537 S HN 0.029 nan 8.310 nan 0.000 0.455 538 Y N 1.427 121.685 120.300 -0.071 0.000 2.298 538 Y HA 0.557 5.107 4.550 0.000 0.000 0.322 538 Y C -1.376 174.588 175.900 0.106 0.000 1.138 538 Y CA -0.531 57.575 58.100 0.009 0.000 1.127 538 Y CB 1.366 39.872 38.460 0.077 0.000 1.178 538 Y HN 0.980 nan 8.280 nan 0.000 0.428 539 Q N 2.847 122.558 119.800 -0.148 0.000 2.418 539 Q HA 0.689 5.029 4.340 0.000 0.000 0.282 539 Q C -1.022 174.372 176.000 -1.009 0.000 1.044 539 Q CA -1.225 54.288 55.803 -0.484 0.000 0.813 539 Q CB 2.743 31.289 28.738 -0.320 0.000 1.428 539 Q HN 0.655 nan 8.270 nan 0.000 0.402 540 S N -0.137 114.846 115.700 -1.195 0.000 2.718 540 S HA 0.519 4.989 4.470 0.000 0.000 0.300 540 S C -0.661 173.577 174.600 -0.604 0.000 1.117 540 S CA -0.691 57.040 58.200 -0.782 0.000 1.002 540 S CB 1.040 63.856 63.200 -0.641 0.000 1.092 540 S HN 0.624 nan 8.310 nan 0.000 0.542 541 H N 1.618 120.522 119.070 -0.278 0.000 2.791 541 H HA 0.290 4.846 4.556 0.000 0.000 0.272 541 H C 0.263 175.463 175.328 -0.213 0.000 1.188 541 H CA -0.618 55.316 56.048 -0.189 0.000 1.436 541 H CB 0.961 30.632 29.762 -0.151 0.000 1.467 541 H HN 0.521 nan 8.280 nan 0.000 0.500 542 M N 0.826 120.353 119.600 -0.122 0.000 2.279 542 M HA -0.068 4.413 4.480 0.000 0.000 0.264 542 M C 2.251 178.466 176.300 -0.143 0.000 1.062 542 M CA 0.784 55.981 55.300 -0.171 0.000 1.099 542 M CB -0.679 31.838 32.600 -0.138 0.000 1.394 542 M HN 0.572 nan 8.290 nan 0.000 0.426 543 A N 0.243 123.023 122.820 -0.068 0.000 2.125 543 A HA 0.018 4.338 4.320 0.000 0.000 0.219 543 A C 1.189 178.751 177.584 -0.037 0.000 1.156 543 A CA 0.509 52.522 52.037 -0.040 0.000 0.671 543 A CB -0.594 18.407 19.000 0.001 0.000 0.794 543 A HN 0.404 nan 8.150 nan 0.000 0.459 544 L N -0.223 120.965 121.223 -0.058 0.000 2.265 544 L HA 0.281 4.621 4.340 0.000 0.000 0.288 544 L C 0.680 177.537 176.870 -0.023 0.000 1.058 544 L CA -0.135 54.690 54.840 -0.026 0.000 0.809 544 L CB 1.327 43.337 42.059 -0.081 0.000 1.179 544 L HN 0.128 nan 8.230 nan 0.000 0.429 545 K N 0.757 121.176 120.400 0.033 0.000 2.469 545 K HA 0.130 4.450 4.320 0.000 0.000 0.204 545 K C 1.223 177.877 176.600 0.090 0.000 1.047 545 K CA -0.095 56.206 56.287 0.023 0.000 1.072 545 K CB 0.845 33.337 32.500 -0.012 0.000 0.863 545 K HN 0.520 nan 8.250 nan 0.000 0.530 546 T N 0.487 115.139 114.554 0.162 0.000 2.849 546 T HA -0.097 4.253 4.350 0.000 0.000 0.270 546 T C 0.951 175.750 174.700 0.165 0.000 1.066 546 T CA 1.186 63.391 62.100 0.175 0.000 1.130 546 T CB 0.061 69.081 68.868 0.254 0.000 0.864 546 T HN 0.131 nan 8.240 nan 0.000 0.481 547 S N 0.245 116.063 115.700 0.197 0.000 2.689 547 S HA 0.301 4.771 4.470 0.000 0.000 0.306 547 S C 0.346 175.071 174.600 0.209 0.000 1.104 547 S CA -0.709 57.603 58.200 0.186 0.000 0.973 547 S CB 1.422 64.729 63.200 0.179 0.000 1.121 547 S HN 0.343 nan 8.310 nan 0.000 0.523 548 D N 0.153 120.699 120.400 0.243 0.000 2.355 548 D HA -0.007 4.633 4.640 0.000 0.000 0.218 548 D C 0.242 176.734 176.300 0.321 0.000 1.004 548 D CA 0.749 54.902 54.000 0.255 0.000 0.880 548 D CB -0.349 40.567 40.800 0.195 0.000 0.911 548 D HN 0.539 nan 8.370 nan 0.000 0.528 549 H N 0.207 119.461 119.070 0.307 0.000 2.533 549 H HA 0.343 4.900 4.556 0.000 0.000 0.343 549 H C 0.259 175.727 175.328 0.232 0.000 1.160 549 H CA -0.719 55.537 56.048 0.347 0.000 1.218 549 H CB 1.519 31.460 29.762 0.299 0.000 1.566 549 H HN -0.185 nan 8.280 nan 0.000 0.522 550 K N 2.394 122.935 120.400 0.236 0.000 2.110 550 K HA 0.306 4.626 4.320 0.000 0.000 0.263 550 K C -2.470 174.032 176.600 -0.165 0.000 0.975 550 K CA -2.198 54.057 56.287 -0.054 0.000 0.895 550 K CB 1.036 33.445 32.500 -0.152 0.000 1.060 550 K HN 0.391 nan 8.250 nan 0.000 0.448 551 P HA 0.169 nan 4.420 nan 0.000 0.272 551 P C -0.493 176.572 177.300 -0.391 0.000 1.223 551 P CA -0.430 62.115 63.100 -0.925 0.000 0.784 551 P CB 0.635 31.070 31.700 -2.107 0.000 0.923 552 V N 1.278 121.089 119.914 -0.171 0.000 2.769 552 V HA 0.648 4.768 4.120 0.000 0.000 0.312 552 V C 0.101 176.349 176.094 0.258 0.000 1.061 552 V CA -0.348 61.946 62.300 -0.010 0.000 0.931 552 V CB 1.976 33.800 31.823 0.003 0.000 1.010 552 V HN 0.819 nan 8.190 nan 0.000 0.433 553 S N 1.945 117.766 115.700 0.202 0.000 2.588 553 S HA 0.867 5.338 4.470 0.000 0.000 0.275 553 S C -0.861 173.718 174.600 -0.036 0.000 1.130 553 S CA -0.661 57.565 58.200 0.043 0.000 0.855 553 S CB 2.106 65.350 63.200 0.074 0.000 1.116 553 S HN 0.891 nan 8.310 nan 0.000 0.472 554 S N 0.684 116.196 115.700 -0.313 0.000 2.546 554 S HA 0.648 5.118 4.470 0.000 0.000 0.272 554 S C -1.511 172.751 174.600 -0.563 0.000 1.140 554 S CA -0.526 57.448 58.200 -0.376 0.000 0.920 554 S CB 1.271 64.205 63.200 -0.443 0.000 1.083 554 S HN 0.886 nan 8.310 nan 0.000 0.476 555 V N 5.123 124.740 119.914 -0.494 0.000 2.435 555 V HA 0.661 4.781 4.120 0.000 0.000 0.290 555 V C -1.014 174.790 176.094 -0.483 0.000 1.030 555 V CA -0.444 61.668 62.300 -0.313 0.000 0.881 555 V CB 1.039 32.812 31.823 -0.084 0.000 0.983 555 V HN 0.811 nan 8.190 nan 0.000 0.445 556 F N 1.302 121.214 119.950 -0.064 0.000 2.546 556 F HA 0.529 5.057 4.527 0.000 0.000 0.320 556 F C 0.106 175.897 175.800 -0.015 0.000 1.076 556 F CA -0.840 57.078 58.000 -0.137 0.000 0.928 556 F CB 1.687 40.546 39.000 -0.236 0.000 1.189 556 F HN 0.338 nan 8.300 nan 0.000 0.465 557 D N 2.757 123.241 120.400 0.141 0.000 2.280 557 D HA 0.501 5.141 4.640 0.000 0.000 0.236 557 D C -0.633 175.716 176.300 0.082 0.000 1.082 557 D CA 0.102 54.178 54.000 0.126 0.000 0.834 557 D CB 1.166 42.001 40.800 0.058 0.000 1.100 557 D HN 0.299 nan 8.370 nan 0.000 0.486 558 I N 1.564 122.215 120.570 0.134 0.000 2.447 558 I HA 0.329 4.500 4.170 0.000 0.000 0.287 558 I C 0.857 177.047 176.117 0.121 0.000 1.023 558 I CA -1.089 60.212 61.300 0.002 0.000 1.083 558 I CB 2.216 40.032 38.000 -0.305 0.000 1.245 558 I HN 0.245 nan 8.210 nan 0.000 0.434 559 G N 5.787 114.615 108.800 0.046 0.000 2.354 559 G HA2 0.446 4.406 3.960 0.000 0.000 0.266 559 G HA3 0.446 4.406 3.960 0.000 0.000 0.266 559 G C -0.490 174.444 174.900 0.058 0.000 1.242 559 G CA -0.079 45.056 45.100 0.059 0.000 0.923 559 G HN 0.342 nan 8.290 nan 0.000 0.476 560 V N 4.165 124.140 119.914 0.102 0.000 2.555 560 V HA 0.396 4.516 4.120 0.000 0.000 0.302 560 V C 0.286 176.302 176.094 -0.130 0.000 1.038 560 V CA -1.075 61.237 62.300 0.020 0.000 0.887 560 V CB 1.940 33.794 31.823 0.051 0.000 0.991 560 V HN 0.684 nan 8.190 nan 0.000 0.434 561 R N 3.004 123.415 120.500 -0.148 0.000 2.291 561 R HA 0.364 4.705 4.340 0.000 0.000 0.333 561 R C -0.880 175.235 176.300 -0.309 0.000 1.082 561 R CA -0.056 55.922 56.100 -0.204 0.000 0.948 561 R CB 0.832 31.067 30.300 -0.110 0.000 1.009 561 R HN 0.461 nan 8.270 nan 0.000 0.460 562 V N 3.890 123.459 119.914 -0.575 0.000 2.547 562 V HA 0.231 4.351 4.120 0.000 0.000 0.299 562 V C 0.442 176.307 176.094 -0.382 0.000 1.040 562 V CA -0.939 60.959 62.300 -0.670 0.000 0.913 562 V CB 2.251 33.426 31.823 -1.080 0.000 0.992 562 V HN 0.368 nan 8.190 nan 0.000 0.449 563 V N 3.857 123.729 119.914 -0.071 0.000 2.470 563 V HA 0.394 4.514 4.120 0.000 0.000 0.276 563 V C 0.871 177.140 176.094 0.292 0.000 1.040 563 V CA -0.243 62.130 62.300 0.121 0.000 1.008 563 V CB 1.072 32.985 31.823 0.150 0.000 0.990 563 V HN 1.040 nan 8.190 nan 0.000 0.477 564 A N 4.992 128.034 122.820 0.370 0.000 2.511 564 A HA 0.204 4.524 4.320 0.000 0.000 0.242 564 A C 0.281 178.048 177.584 0.305 0.000 1.069 564 A CA -0.112 52.128 52.037 0.338 0.000 0.763 564 A CB -0.323 18.812 19.000 0.225 0.000 1.001 564 A HN 0.937 nan 8.150 nan 0.000 0.498 565 H N 1.230 120.336 119.070 0.060 0.000 2.803 565 H HA 0.074 4.630 4.556 0.000 0.000 0.330 565 H C 0.075 175.290 175.328 -0.188 0.000 1.057 565 H CA 0.049 56.055 56.048 -0.071 0.000 1.458 565 H CB 0.466 30.155 29.762 -0.122 0.000 1.470 565 H HN 0.810 nan 8.280 nan 0.000 0.560 566 H N 3.913 122.872 119.070 -0.185 0.000 2.562 566 H HA 0.165 4.721 4.556 0.000 0.000 0.314 566 H C -0.591 174.535 175.328 -0.336 0.000 1.079 566 H CA -0.625 55.318 56.048 -0.175 0.000 1.349 566 H CB 0.493 30.234 29.762 -0.036 0.000 1.432 566 H HN 0.732 nan 8.280 nan 0.000 0.479 567 H N 0.000 119.043 119.070 -0.044 0.000 2.539 567 H HA 0.000 4.556 4.556 0.000 0.000 0.296 567 H CA 0.000 55.958 56.048 -0.151 0.000 1.023 567 H CB 0.000 29.750 29.762 -0.019 0.000 1.292 567 H HN 0.000 nan 8.280 nan 0.000 0.496