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 1x9d_1_A DATA FIRST_RESID 245 DATA SEQUENCE HLNYRQKGVI DVFLHAWKGY RKFAWGHDEL KPVSRSFSEW FGLGLTLIDA DATA SEQUENCE LDTMWILGLR KEFEEARKWV SKKLHFEKDV DVNLFESTIR ILGGLLSAYH DATA SEQUENCE LSGDSLFLRK AEDFGNRLMP AFRTPSKIPY SDVNIGTGVA HPPRWTSDST DATA SEQUENCE VAEVTSIQLE FRELSRLTGD KKFQEAVEKV TQHIHGLSGK KDGLVPMFIN DATA SEQUENCE THSGLFTHLG VFTLGARADS YYEYLLKQWI QGGKQETQLL EDYVEAIEGV DATA SEQUENCE RTHLLRHSEP SKLTFVGELA HGRFSAKMDH LVcFLPGTLA LGVYHGLPAS DATA SEQUENCE HMELAQELME TcYQMNRQME TGLSPEIVHF NLYPQPGRRD VEVKPADRHN DATA SEQUENCE LLRPETVESL FYLYRVTGDR KYQDWGWEIL QSFSRFTRVP SGGYSSINNV DATA SEQUENCE QDPQKPEPRD KMESFFLGET LKYLFLLFSD DXNLLSLDAY VFNTEAHPLP DATA SEQUENCE IWT 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 245 H HA 0.000 nan 4.556 nan 0.000 0.296 245 H C 0.000 175.328 175.328 -0.001 0.000 0.993 245 H CA 0.000 56.050 56.048 0.003 0.000 1.023 245 H CB 0.000 29.762 29.762 -0.000 0.000 1.292 246 L N 2.847 124.076 121.223 0.010 0.000 2.380 246 L HA 0.334 4.767 4.340 0.154 0.000 0.273 246 L C 0.750 177.613 176.870 -0.012 0.000 1.138 246 L CA -0.566 54.276 54.840 0.004 0.000 0.832 246 L CB 0.844 42.933 42.059 0.051 0.000 1.124 246 L HN 0.960 nan 8.230 nan 0.000 0.454 247 N N 0.918 119.592 118.700 -0.044 0.000 2.491 247 N HA 0.041 4.874 4.740 0.154 0.000 0.279 247 N C 0.622 176.108 175.510 -0.041 0.000 1.236 247 N CA -0.592 52.433 53.050 -0.041 0.000 0.982 247 N CB 0.253 38.697 38.487 -0.071 0.000 1.194 247 N HN 0.519 nan 8.380 nan 0.000 0.582 248 Y N -0.036 120.152 120.300 -0.186 0.000 2.128 248 Y HA -0.149 4.494 4.550 0.155 0.000 0.284 248 Y C 2.024 177.742 175.900 -0.304 0.000 1.154 248 Y CA 1.810 59.783 58.100 -0.212 0.000 1.149 248 Y CB 0.047 38.349 38.460 -0.263 0.000 0.976 248 Y HN 0.489 nan 8.280 nan 0.000 0.505 249 R N -0.284 119.944 120.500 -0.454 0.000 2.090 249 R HA -0.133 4.299 4.340 0.154 0.000 0.228 249 R C 2.316 178.482 176.300 -0.224 0.000 1.110 249 R CA 1.542 57.142 56.100 -0.833 0.000 0.973 249 R CB -0.289 29.072 30.300 -1.564 0.000 0.869 249 R HN 0.515 nan 8.270 nan 0.000 0.440 250 Q N 0.631 120.375 119.800 -0.094 0.000 2.124 250 Q HA -0.151 4.281 4.340 0.154 0.000 0.202 250 Q C 1.832 177.931 176.000 0.166 0.000 0.977 250 Q CA 1.392 57.246 55.803 0.085 0.000 0.850 250 Q CB 0.011 28.669 28.738 -0.133 0.000 0.901 250 Q HN 0.277 nan 8.270 nan 0.000 0.429 251 K N -0.015 120.405 120.400 0.034 0.000 2.097 251 K HA -0.117 4.296 4.320 0.154 0.000 0.206 251 K C 2.108 178.741 176.600 0.055 0.000 1.049 251 K CA 1.142 57.449 56.287 0.033 0.000 0.933 251 K CB -0.274 32.197 32.500 -0.048 0.000 0.717 251 K HN 0.279 nan 8.250 nan 0.000 0.442 252 G N 0.865 109.690 108.800 0.041 0.000 2.418 252 G HA2 -0.202 3.851 3.960 0.154 0.000 0.217 252 G HA3 -0.202 3.851 3.960 0.154 0.000 0.217 252 G C 1.566 176.614 174.900 0.247 0.000 1.158 252 G CA 0.608 45.813 45.100 0.175 0.000 0.771 252 G HN 0.087 nan 8.290 nan 0.000 0.545 253 V N 1.145 121.258 119.914 0.333 0.000 2.343 253 V HA -0.154 4.059 4.120 0.154 0.000 0.247 253 V C 2.777 179.024 176.094 0.256 0.000 1.051 253 V CA 1.518 64.017 62.300 0.333 0.000 1.036 253 V CB -0.380 31.717 31.823 0.458 0.000 0.654 253 V HN 0.388 nan 8.190 nan 0.000 0.451 254 I N 0.109 120.820 120.570 0.234 0.000 2.226 254 I HA -0.239 4.024 4.170 0.154 0.000 0.245 254 I C 2.273 178.513 176.117 0.206 0.000 1.100 254 I CA 1.548 62.947 61.300 0.164 0.000 1.374 254 I CB -0.476 37.586 38.000 0.104 0.000 1.057 254 I HN 0.324 nan 8.210 nan 0.000 0.413 255 D N 0.399 120.911 120.400 0.187 0.000 2.117 255 D HA -0.138 4.595 4.640 0.154 0.000 0.197 255 D C 2.345 178.810 176.300 0.276 0.000 0.987 255 D CA 1.138 55.258 54.000 0.200 0.000 0.829 255 D CB -0.270 40.619 40.800 0.149 0.000 0.961 255 D HN 0.148 nan 8.370 nan 0.000 0.460 256 V N 0.619 120.686 119.914 0.255 0.000 2.307 256 V HA -0.206 4.006 4.120 0.154 0.000 0.245 256 V C 2.154 178.424 176.094 0.294 0.000 1.045 256 V CA 1.192 63.652 62.300 0.267 0.000 1.024 256 V CB -0.589 31.282 31.823 0.080 0.000 0.651 256 V HN 0.097 nan 8.190 nan 0.000 0.449 257 F N 0.273 120.283 119.950 0.101 0.000 2.095 257 F HA -0.215 4.399 4.527 0.146 0.000 0.298 257 F C 2.083 178.010 175.800 0.212 0.000 1.104 257 F CA 1.802 59.845 58.000 0.070 0.000 1.232 257 F CB -0.092 38.869 39.000 -0.065 0.000 0.987 257 F HN 0.021 nan 8.300 nan 0.000 0.475 258 L N -0.908 120.603 121.223 0.481 0.000 2.156 258 L HA -0.210 4.223 4.340 0.154 0.000 0.208 258 L C 2.379 179.465 176.870 0.360 0.000 1.095 258 L CA 1.442 56.542 54.840 0.434 0.000 0.770 258 L CB -0.871 41.381 42.059 0.322 0.000 0.914 258 L HN 0.228 nan 8.230 nan 0.000 0.439 259 H N 0.044 119.290 119.070 0.292 0.000 2.389 259 H HA -0.106 4.541 4.556 0.153 0.000 0.299 259 H C 2.145 177.638 175.328 0.275 0.000 1.081 259 H CA 1.436 57.638 56.048 0.258 0.000 1.345 259 H CB 0.174 30.100 29.762 0.274 0.000 1.393 259 H HN 0.270 nan 8.280 nan 0.000 0.520 260 A N 0.766 123.833 122.820 0.412 0.000 1.877 260 A HA -0.205 4.208 4.320 0.154 0.000 0.216 260 A C 2.451 180.146 177.584 0.185 0.000 1.186 260 A CA 1.355 53.591 52.037 0.331 0.000 0.620 260 A CB -1.460 17.753 19.000 0.355 0.000 0.822 260 A HN 0.793 nan 8.150 nan 0.000 0.443 261 W N 1.602 122.849 121.300 -0.089 0.000 2.402 261 W HA -0.187 4.564 4.660 0.151 0.000 0.286 261 W C 2.217 178.778 176.519 0.069 0.000 1.221 261 W CA 1.829 59.172 57.345 -0.003 0.000 1.257 261 W CB 0.049 29.545 29.460 0.061 0.000 1.120 261 W HN 0.572 nan 8.180 nan 0.000 0.551 262 K N 0.114 120.566 120.400 0.087 0.000 2.097 262 K HA -0.098 4.314 4.320 0.154 0.000 0.206 262 K C 2.077 178.541 176.600 -0.226 0.000 1.049 262 K CA 1.863 58.095 56.287 -0.092 0.000 0.933 262 K CB -1.141 31.321 32.500 -0.063 0.000 0.717 262 K HN 0.022 nan 8.250 nan 0.000 0.442 263 G N 0.521 109.225 108.800 -0.159 0.000 2.402 263 G HA2 -0.301 3.752 3.960 0.154 0.000 0.216 263 G HA3 -0.301 3.752 3.960 0.154 0.000 0.216 263 G C 1.371 176.223 174.900 -0.079 0.000 1.162 263 G CA 0.798 45.851 45.100 -0.078 0.000 0.777 263 G HN 0.438 nan 8.290 nan 0.000 0.539 264 Y N 1.546 121.723 120.300 -0.205 0.000 2.145 264 Y HA -0.091 4.556 4.550 0.163 0.000 0.286 264 Y C 3.017 178.724 175.900 -0.321 0.000 1.145 264 Y CA 1.874 59.809 58.100 -0.275 0.000 1.148 264 Y CB -0.168 38.003 38.460 -0.481 0.000 0.981 264 Y HN 0.071 nan 8.280 nan 0.000 0.507 265 R N 0.079 120.281 120.500 -0.496 0.000 2.081 265 R HA -0.140 4.293 4.340 0.154 0.000 0.235 265 R C 2.271 178.289 176.300 -0.470 0.000 1.131 265 R CA 1.791 57.604 56.100 -0.477 0.000 0.960 265 R CB -0.213 29.781 30.300 -0.510 0.000 0.856 265 R HN 0.328 nan 8.270 nan 0.000 0.436 266 K N -0.739 119.311 120.400 -0.583 0.000 2.116 266 K HA -0.038 4.374 4.320 0.154 0.000 0.203 266 K C 1.082 177.276 176.600 -0.678 0.000 1.052 266 K CA 1.070 56.875 56.287 -0.803 0.000 0.952 266 K CB 0.211 31.892 32.500 -1.363 0.000 0.729 266 K HN 0.111 nan 8.250 nan 0.000 0.446 267 F N -1.636 118.243 119.950 -0.119 0.000 2.784 267 F HA 0.324 4.943 4.527 0.152 0.000 0.323 267 F C 0.843 176.645 175.800 0.002 0.000 1.085 267 F CA -0.536 57.443 58.000 -0.035 0.000 1.196 267 F CB 0.911 39.900 39.000 -0.019 0.000 1.053 267 F HN -0.170 nan 8.300 nan 0.000 0.578 268 A N -1.156 121.616 122.820 -0.081 0.000 2.569 268 A HA 0.112 4.525 4.320 0.154 0.000 0.284 268 A C -0.412 176.756 177.584 -0.692 0.000 0.948 268 A CA -0.412 51.502 52.037 -0.205 0.000 1.007 268 A CB -0.590 18.360 19.000 -0.083 0.000 1.232 268 A HN 0.328 nan 8.150 nan 0.000 0.530 269 W N 0.931 121.751 121.300 -0.801 0.000 2.397 269 W HA 0.339 5.094 4.660 0.157 0.000 0.327 269 W C 0.894 176.909 176.519 -0.840 0.000 1.421 269 W CA 2.013 58.798 57.345 -0.933 0.000 1.288 269 W CB 0.248 29.363 29.460 -0.576 0.000 1.312 269 W HN 0.992 nan 8.180 nan 0.000 0.559 270 G N 3.292 111.132 108.800 -1.600 0.000 2.179 270 G HA2 -0.287 3.766 3.960 0.154 0.000 0.260 270 G HA3 -0.287 3.766 3.960 0.154 0.000 0.260 270 G C 0.109 174.453 174.900 -0.927 0.000 0.977 270 G CA 0.263 44.428 45.100 -1.558 0.000 0.641 270 G HN 0.757 nan 8.290 nan 0.000 0.533 271 H N -0.157 118.608 119.070 -0.508 0.000 2.559 271 H HA 0.363 5.010 4.556 0.153 0.000 0.343 271 H C 0.907 176.209 175.328 -0.043 0.000 1.209 271 H CA -0.278 55.600 56.048 -0.283 0.000 1.287 271 H CB 1.231 30.681 29.762 -0.521 0.000 1.650 271 H HN 0.012 nan 8.280 nan 0.000 0.567 272 D N 0.759 121.281 120.400 0.204 0.000 2.117 272 D HA -0.050 4.683 4.640 0.154 0.000 0.198 272 D C -0.136 176.301 176.300 0.228 0.000 0.982 272 D CA 1.462 55.563 54.000 0.169 0.000 0.828 272 D CB 0.496 41.412 40.800 0.194 0.000 0.967 272 D HN 0.537 nan 8.370 nan 0.000 0.464 273 E N -0.562 119.812 120.200 0.291 0.000 2.308 273 E HA 0.330 4.773 4.350 0.154 0.000 0.275 273 E C -1.272 175.493 176.600 0.274 0.000 0.890 273 E CA -0.802 55.746 56.400 0.247 0.000 0.754 273 E CB 2.721 32.526 29.700 0.173 0.000 1.207 273 E HN -0.132 nan 8.360 nan 0.000 0.426 274 L N 2.335 123.717 121.223 0.266 0.000 2.367 274 L HA 0.271 4.704 4.340 0.154 0.000 0.275 274 L C -0.822 176.121 176.870 0.121 0.000 1.129 274 L CA 0.273 55.249 54.840 0.227 0.000 0.839 274 L CB 0.286 42.498 42.059 0.254 0.000 1.133 274 L HN 0.403 nan 8.230 nan 0.000 0.453 275 K N 7.695 128.144 120.400 0.082 0.000 2.357 275 K HA 0.311 4.723 4.320 0.154 0.000 0.251 275 K C -1.899 174.689 176.600 -0.020 0.000 1.069 275 K CA -1.454 54.834 56.287 0.002 0.000 0.994 275 K CB 1.071 33.541 32.500 -0.049 0.000 1.411 275 K HN 0.496 nan 8.250 nan 0.000 0.450 276 P HA -0.097 nan 4.420 nan 0.000 0.220 276 P C 1.252 178.501 177.300 -0.084 0.000 1.152 276 P CA 0.666 63.758 63.100 -0.013 0.000 0.812 276 P CB 0.289 31.995 31.700 0.011 0.000 0.792 277 V N 0.349 120.215 119.914 -0.081 0.000 2.427 277 V HA -0.119 4.094 4.120 0.154 0.000 0.248 277 V C 2.717 178.726 176.094 -0.141 0.000 1.051 277 V CA 2.367 64.611 62.300 -0.093 0.000 1.048 277 V CB -1.444 30.339 31.823 -0.067 0.000 0.666 277 V HN 0.224 nan 8.190 nan 0.000 0.456 278 S N -1.062 114.545 115.700 -0.155 0.000 2.575 278 S HA 0.082 4.645 4.470 0.154 0.000 0.215 278 S C 0.854 175.279 174.600 -0.291 0.000 0.966 278 S CA -0.250 57.837 58.200 -0.189 0.000 0.911 278 S CB -0.374 62.733 63.200 -0.154 0.000 0.780 278 S HN 0.594 nan 8.310 nan 0.000 0.514 279 R N 0.990 121.255 120.500 -0.391 0.000 3.267 279 R HA -0.128 4.305 4.340 0.154 0.000 0.254 279 R C -0.047 176.010 176.300 -0.405 0.000 0.993 279 R CA 0.650 56.281 56.100 -0.782 0.000 0.670 279 R CB -2.724 26.734 30.300 -1.403 0.000 1.125 279 R HN 0.576 nan 8.270 nan 0.000 0.434 280 S N -0.502 115.108 115.700 -0.151 0.000 3.144 280 S HA 0.912 5.475 4.470 0.154 0.000 0.325 280 S C -0.582 174.061 174.600 0.072 0.000 1.161 280 S CA -0.703 57.455 58.200 -0.071 0.000 0.920 280 S CB 1.815 64.866 63.200 -0.248 0.000 1.340 280 S HN 0.497 nan 8.310 nan 0.000 0.681 281 F N -0.304 119.595 119.950 -0.085 0.000 2.686 281 F HA 0.885 5.503 4.527 0.152 0.000 0.311 281 F C -0.838 174.918 175.800 -0.074 0.000 1.128 281 F CA -0.650 57.306 58.000 -0.072 0.000 0.946 281 F CB 1.250 40.168 39.000 -0.137 0.000 1.336 281 F HN 0.881 nan 8.300 nan 0.000 0.457 282 S N -0.035 115.795 115.700 0.216 0.000 2.599 282 S HA 0.800 5.363 4.470 0.154 0.000 0.294 282 S C -1.503 173.293 174.600 0.326 0.000 1.094 282 S CA -0.837 57.456 58.200 0.155 0.000 0.931 282 S CB 2.473 65.707 63.200 0.058 0.000 1.093 282 S HN 0.711 nan 8.310 nan 0.000 0.488 283 E N 0.873 121.248 120.200 0.291 0.000 2.266 283 E HA 0.342 4.785 4.350 0.154 0.000 0.268 283 E C -0.502 176.324 176.600 0.377 0.000 0.879 283 E CA -0.626 55.975 56.400 0.336 0.000 0.762 283 E CB 1.615 31.500 29.700 0.309 0.000 1.199 283 E HN 0.996 nan 8.360 nan 0.000 0.422 284 W N 0.610 121.905 121.300 -0.009 0.000 4.084 284 W HA 0.154 4.894 4.660 0.133 0.000 0.203 284 W C 0.601 177.141 176.519 0.035 0.000 1.101 284 W CA -0.027 57.264 57.345 -0.090 0.000 1.673 284 W CB -0.600 28.682 29.460 -0.296 0.000 0.705 284 W HN 0.309 nan 8.180 nan 0.000 0.897 285 F N 1.703 121.563 119.950 -0.151 0.000 2.714 285 F HA 0.478 5.091 4.527 0.144 0.000 0.294 285 F C 2.153 177.971 175.800 0.029 0.000 1.120 285 F CA 0.323 58.266 58.000 -0.096 0.000 1.398 285 F CB -0.958 37.885 39.000 -0.263 0.000 1.120 285 F HN 0.134 nan 8.300 nan 0.000 0.589 286 G N 1.336 110.253 108.800 0.195 0.000 2.246 286 G HA2 -0.283 3.769 3.960 0.154 0.000 0.273 286 G HA3 -0.283 3.769 3.960 0.154 0.000 0.273 286 G C 0.302 175.308 174.900 0.177 0.000 1.055 286 G CA 0.391 45.610 45.100 0.198 0.000 0.851 286 G HN 0.419 nan 8.290 nan 0.000 0.500 287 L N -0.503 120.813 121.223 0.154 0.000 3.288 287 L HA 0.454 4.887 4.340 0.154 0.000 0.293 287 L C 1.653 178.613 176.870 0.151 0.000 1.294 287 L CA -0.058 54.880 54.840 0.163 0.000 1.006 287 L CB 0.350 42.498 42.059 0.148 0.000 1.407 287 L HN 0.831 nan 8.230 nan 0.000 0.592 288 G N 0.665 109.487 108.800 0.037 0.000 2.323 288 G HA2 -0.298 3.755 3.960 0.154 0.000 0.292 288 G HA3 -0.298 3.755 3.960 0.154 0.000 0.292 288 G C 0.963 175.743 174.900 -0.200 0.000 1.040 288 G CA 0.560 45.482 45.100 -0.296 0.000 0.942 288 G HN 0.400 nan 8.290 nan 0.000 0.506 289 L N -0.904 120.271 121.223 -0.080 0.000 1.997 289 L HA -0.200 4.233 4.340 0.154 0.000 0.216 289 L C 3.147 179.972 176.870 -0.076 0.000 1.074 289 L CA 2.483 57.289 54.840 -0.056 0.000 0.763 289 L CB -0.758 41.275 42.059 -0.044 0.000 0.890 289 L HN 0.442 nan 8.230 nan 0.000 0.434 290 T N -0.082 114.399 114.554 -0.123 0.000 2.788 290 T HA -0.209 4.234 4.350 0.154 0.000 0.268 290 T C 1.835 176.367 174.700 -0.281 0.000 1.044 290 T CA 1.317 63.282 62.100 -0.225 0.000 1.139 290 T CB -0.205 68.428 68.868 -0.391 0.000 0.867 290 T HN 0.258 nan 8.240 nan 0.000 0.454 291 L N 0.611 121.602 121.223 -0.387 0.000 2.017 291 L HA -0.080 4.353 4.340 0.154 0.000 0.208 291 L C 2.142 178.940 176.870 -0.120 0.000 1.073 291 L CA 1.359 56.060 54.840 -0.232 0.000 0.745 291 L CB -0.298 41.436 42.059 -0.542 0.000 0.894 291 L HN 0.160 nan 8.230 nan 0.000 0.432 292 I N -0.036 120.459 120.570 -0.126 0.000 2.252 292 I HA -0.273 3.989 4.170 0.154 0.000 0.245 292 I C 2.126 178.199 176.117 -0.073 0.000 1.102 292 I CA 1.367 62.619 61.300 -0.080 0.000 1.385 292 I CB -1.447 36.520 38.000 -0.056 0.000 1.064 292 I HN 0.340 nan 8.210 nan 0.000 0.414 293 D N 0.775 121.172 120.400 -0.004 0.000 2.218 293 D HA -0.059 4.673 4.640 0.154 0.000 0.204 293 D C 1.971 178.360 176.300 0.149 0.000 0.976 293 D CA 1.120 55.204 54.000 0.140 0.000 0.853 293 D CB 0.226 41.120 40.800 0.158 0.000 0.939 293 D HN 0.302 nan 8.370 nan 0.000 0.481 294 A N -0.633 122.211 122.820 0.039 0.000 2.238 294 A HA 0.157 4.570 4.320 0.154 0.000 0.210 294 A C 2.092 179.654 177.584 -0.037 0.000 1.179 294 A CA -0.129 51.922 52.037 0.023 0.000 0.827 294 A CB -0.233 18.759 19.000 -0.013 0.000 0.856 294 A HN 0.192 nan 8.150 nan 0.000 0.488 295 L N 0.590 121.780 121.223 -0.055 0.000 1.971 295 L HA -0.266 4.167 4.340 0.154 0.000 0.215 295 L C 2.540 179.494 176.870 0.140 0.000 1.072 295 L CA 2.002 56.816 54.840 -0.043 0.000 0.758 295 L CB -0.646 41.274 42.059 -0.231 0.000 0.889 295 L HN 0.598 nan 8.230 nan 0.000 0.433 296 D N -1.692 118.733 120.400 0.042 0.000 2.144 296 D HA -0.161 4.572 4.640 0.154 0.000 0.200 296 D C 1.864 178.158 176.300 -0.010 0.000 0.978 296 D CA 1.711 55.733 54.000 0.036 0.000 0.833 296 D CB -0.847 39.954 40.800 0.003 0.000 0.961 296 D HN 0.193 nan 8.370 nan 0.000 0.470 297 T N 0.582 115.097 114.554 -0.065 0.000 2.746 297 T HA -0.107 4.335 4.350 0.154 0.000 0.267 297 T C 2.091 176.531 174.700 -0.433 0.000 1.039 297 T CA 1.594 63.557 62.100 -0.228 0.000 1.142 297 T CB -0.289 68.487 68.868 -0.152 0.000 0.866 297 T HN 0.170 nan 8.240 nan 0.000 0.444 298 M N -0.267 119.098 119.600 -0.392 0.000 2.108 298 M HA -0.100 4.473 4.480 0.154 0.000 0.261 298 M C 2.323 178.450 176.300 -0.287 0.000 1.066 298 M CA 1.611 56.622 55.300 -0.481 0.000 1.107 298 M CB -0.374 32.072 32.600 -0.257 0.000 1.356 298 M HN 0.420 nan 8.290 nan 0.000 0.406 299 W N 1.564 122.697 121.300 -0.278 0.000 2.333 299 W HA -0.208 4.543 4.660 0.151 0.000 0.316 299 W C 1.896 178.187 176.519 -0.381 0.000 1.215 299 W CA 1.685 58.775 57.345 -0.426 0.000 1.278 299 W CB -0.482 28.662 29.460 -0.528 0.000 1.154 299 W HN 0.155 nan 8.180 nan 0.000 0.486 300 I N 0.634 121.127 120.570 -0.128 0.000 2.286 300 I HA -0.322 3.940 4.170 0.154 0.000 0.248 300 I C 2.132 177.933 176.117 -0.527 0.000 1.115 300 I CA 0.972 62.142 61.300 -0.217 0.000 1.392 300 I CB -0.706 37.183 38.000 -0.184 0.000 1.065 300 I HN -0.128 nan 8.210 nan 0.000 0.418 301 L N 0.538 121.299 121.223 -0.769 0.000 2.552 301 L HA 0.098 4.531 4.340 0.154 0.000 0.227 301 L C 1.633 178.171 176.870 -0.554 0.000 1.146 301 L CA 1.105 55.345 54.840 -0.999 0.000 0.858 301 L CB -0.992 40.475 42.059 -0.987 0.000 0.969 301 L HN 0.424 nan 8.230 nan 0.000 0.451 302 G N -0.566 107.941 108.800 -0.488 0.000 2.136 302 G HA2 -0.272 3.780 3.960 0.154 0.000 0.242 302 G HA3 -0.272 3.780 3.960 0.154 0.000 0.242 302 G C 0.412 175.101 174.900 -0.353 0.000 0.989 302 G CA 0.065 44.922 45.100 -0.406 0.000 0.682 302 G HN 0.281 nan 8.290 nan 0.000 0.522 303 L N 0.684 121.681 121.223 -0.377 0.000 2.480 303 L HA 0.305 4.738 4.340 0.154 0.000 0.243 303 L C 1.968 178.733 176.870 -0.175 0.000 1.315 303 L CA -0.897 53.781 54.840 -0.270 0.000 1.231 303 L CB 0.034 41.868 42.059 -0.374 0.000 1.444 303 L HN 0.026 nan 8.230 nan 0.000 0.409 304 R N 0.472 120.859 120.500 -0.188 0.000 2.119 304 R HA -0.008 4.425 4.340 0.154 0.000 0.222 304 R C 1.818 178.140 176.300 0.038 0.000 1.088 304 R CA 0.685 56.697 56.100 -0.146 0.000 0.984 304 R CB -0.029 30.098 30.300 -0.288 0.000 0.884 304 R HN 0.367 nan 8.270 nan 0.000 0.447 305 K N 1.076 121.491 120.400 0.026 0.000 2.097 305 K HA -0.107 4.306 4.320 0.154 0.000 0.205 305 K C 1.897 178.584 176.600 0.145 0.000 1.050 305 K CA 1.144 57.479 56.287 0.080 0.000 0.938 305 K CB 0.025 32.555 32.500 0.050 0.000 0.718 305 K HN 0.134 nan 8.250 nan 0.000 0.442 306 E N 0.393 120.678 120.200 0.142 0.000 2.077 306 E HA -0.124 4.319 4.350 0.154 0.000 0.193 306 E C 1.726 178.488 176.600 0.270 0.000 0.989 306 E CA 0.793 57.330 56.400 0.229 0.000 0.800 306 E CB -0.374 29.391 29.700 0.109 0.000 0.746 306 E HN 0.240 nan 8.360 nan 0.000 0.452 307 F N 1.508 121.501 119.950 0.072 0.000 2.102 307 F HA -0.234 4.383 4.527 0.149 0.000 0.298 307 F C 2.306 178.253 175.800 0.245 0.000 1.105 307 F CA 1.719 59.806 58.000 0.145 0.000 1.239 307 F CB 0.058 39.140 39.000 0.135 0.000 0.991 307 F HN -0.035 nan 8.300 nan 0.000 0.474 308 E N 0.822 121.273 120.200 0.419 0.000 2.077 308 E HA -0.276 4.166 4.350 0.154 0.000 0.193 308 E C 2.094 178.837 176.600 0.238 0.000 0.989 308 E CA 1.904 58.497 56.400 0.321 0.000 0.800 308 E CB -0.547 29.300 29.700 0.245 0.000 0.746 308 E HN 0.634 nan 8.360 nan 0.000 0.452 309 E N -0.673 119.677 120.200 0.251 0.000 2.077 309 E HA -0.177 4.265 4.350 0.154 0.000 0.193 309 E C 1.884 178.764 176.600 0.465 0.000 0.989 309 E CA 1.058 57.627 56.400 0.282 0.000 0.800 309 E CB -0.237 29.588 29.700 0.208 0.000 0.746 309 E HN 0.340 nan 8.360 nan 0.000 0.452 310 A N 1.641 124.743 122.820 0.469 0.000 1.930 310 A HA -0.140 4.273 4.320 0.154 0.000 0.217 310 A C 2.201 179.942 177.584 0.261 0.000 1.175 310 A CA 1.055 53.349 52.037 0.428 0.000 0.627 310 A CB -0.476 18.678 19.000 0.258 0.000 0.815 310 A HN 0.110 nan 8.150 nan 0.000 0.443 311 R N 0.426 120.993 120.500 0.112 0.000 2.081 311 R HA -0.142 4.291 4.340 0.154 0.000 0.235 311 R C 2.319 178.678 176.300 0.099 0.000 1.131 311 R CA 2.073 58.234 56.100 0.102 0.000 0.960 311 R CB -0.524 29.850 30.300 0.123 0.000 0.856 311 R HN 0.423 nan 8.270 nan 0.000 0.436 312 K N -0.376 120.121 120.400 0.161 0.000 2.063 312 K HA -0.184 4.229 4.320 0.154 0.000 0.208 312 K C 1.735 178.420 176.600 0.142 0.000 1.048 312 K CA 1.695 58.060 56.287 0.130 0.000 0.928 312 K CB -0.929 31.667 32.500 0.159 0.000 0.713 312 K HN 0.594 nan 8.250 nan 0.000 0.442 313 W N 0.444 121.803 121.300 0.099 0.000 2.355 313 W HA -0.160 4.593 4.660 0.155 0.000 0.309 313 W C 1.860 178.315 176.519 -0.107 0.000 1.206 313 W CA 1.761 59.123 57.345 0.028 0.000 1.284 313 W CB -0.420 29.041 29.460 0.002 0.000 1.145 313 W HN 0.066 nan 8.180 nan 0.000 0.502 314 V N 1.208 121.186 119.914 0.107 0.000 2.332 314 V HA -0.375 3.837 4.120 0.154 0.000 0.248 314 V C 2.629 178.501 176.094 -0.370 0.000 1.055 314 V CA 2.456 64.664 62.300 -0.153 0.000 1.038 314 V CB -1.543 30.326 31.823 0.076 0.000 0.651 314 V HN 0.439 nan 8.190 nan 0.000 0.450 315 S N 0.775 116.322 115.700 -0.254 0.000 2.382 315 S HA -0.176 4.387 4.470 0.154 0.000 0.228 315 S C 2.015 176.450 174.600 -0.274 0.000 1.027 315 S CA 1.824 59.877 58.200 -0.244 0.000 0.991 315 S CB -0.337 62.771 63.200 -0.154 0.000 0.823 315 S HN 0.637 nan 8.310 nan 0.000 0.469 316 K N 0.691 120.905 120.400 -0.309 0.000 2.313 316 K HA 0.345 4.757 4.320 0.154 0.000 0.197 316 K C 1.912 178.290 176.600 -0.370 0.000 1.061 316 K CA 0.472 56.608 56.287 -0.251 0.000 0.980 316 K CB -0.234 32.177 32.500 -0.149 0.000 0.888 316 K HN 0.351 nan 8.250 nan 0.000 0.502 317 K N -0.649 119.268 120.400 -0.804 0.000 2.412 317 K HA 0.237 4.649 4.320 0.154 0.000 0.202 317 K C -0.212 175.592 176.600 -1.327 0.000 1.102 317 K CA -0.247 55.453 56.287 -0.978 0.000 1.027 317 K CB 0.330 32.025 32.500 -1.341 0.000 0.931 317 K HN 0.270 nan 8.250 nan 0.000 0.557 318 L N 3.442 123.738 121.223 -1.544 0.000 2.283 318 L HA 0.228 4.661 4.340 0.154 0.000 0.287 318 L C -1.053 174.984 176.870 -1.389 0.000 1.073 318 L CA 0.174 54.248 54.840 -1.275 0.000 0.822 318 L CB 0.013 41.513 42.059 -0.932 0.000 1.186 318 L HN 0.127 nan 8.230 nan 0.000 0.436 319 H N 5.497 124.148 119.070 -0.700 0.000 2.771 319 H HA 0.276 4.926 4.556 0.156 0.000 0.361 319 H C -0.575 174.486 175.328 -0.445 0.000 1.108 319 H CA -0.438 55.282 56.048 -0.545 0.000 1.201 319 H CB 1.238 30.830 29.762 -0.283 0.000 1.681 319 H HN 0.587 nan 8.280 nan 0.000 0.534 320 F N 0.422 120.444 119.950 0.120 0.000 2.639 320 F HA 0.130 4.749 4.527 0.153 0.000 0.302 320 F C 1.144 177.012 175.800 0.114 0.000 1.097 320 F CA -0.079 58.000 58.000 0.132 0.000 1.294 320 F CB 0.656 39.769 39.000 0.188 0.000 1.027 320 F HN 0.394 nan 8.300 nan 0.000 0.550 321 E N 0.676 121.003 120.200 0.211 0.000 2.479 321 E HA 0.074 4.516 4.350 0.154 0.000 0.193 321 E C 1.203 177.872 176.600 0.116 0.000 1.049 321 E CA 0.025 56.510 56.400 0.141 0.000 0.870 321 E CB -0.110 29.640 29.700 0.083 0.000 0.944 321 E HN 0.297 nan 8.360 nan 0.000 0.492 322 K N 1.660 122.138 120.400 0.130 0.000 2.319 322 K HA 0.027 4.440 4.320 0.154 0.000 0.265 322 K C 0.084 176.753 176.600 0.114 0.000 1.000 322 K CA -0.156 56.199 56.287 0.113 0.000 0.943 322 K CB 0.047 32.623 32.500 0.126 0.000 0.950 322 K HN -0.004 nan 8.250 nan 0.000 0.485 323 D N 1.686 122.146 120.400 0.099 0.000 2.416 323 D HA 0.269 5.002 4.640 0.154 0.000 0.240 323 D C -1.194 175.176 176.300 0.118 0.000 1.250 323 D CA 0.118 54.176 54.000 0.097 0.000 0.967 323 D CB -0.184 40.664 40.800 0.080 0.000 1.059 323 D HN 0.246 nan 8.370 nan 0.000 0.512 324 V N 3.501 123.493 119.914 0.130 0.000 2.777 324 V HA 0.239 4.452 4.120 0.154 0.000 0.306 324 V C -1.350 174.832 176.094 0.146 0.000 1.112 324 V CA -0.939 61.457 62.300 0.161 0.000 0.917 324 V CB 2.273 34.215 31.823 0.197 0.000 1.018 324 V HN 0.238 nan 8.190 nan 0.000 0.426 325 D N 4.055 124.562 120.400 0.178 0.000 2.308 325 D HA 0.509 5.242 4.640 0.154 0.000 0.251 325 D C -0.147 176.252 176.300 0.166 0.000 1.127 325 D CA 0.459 54.554 54.000 0.159 0.000 0.876 325 D CB 1.770 42.709 40.800 0.231 0.000 1.176 325 D HN 0.704 nan 8.370 nan 0.000 0.446 326 V N 0.767 120.671 119.914 -0.018 0.000 2.769 326 V HA 0.508 4.721 4.120 0.154 0.000 0.312 326 V C -0.051 175.979 176.094 -0.108 0.000 1.061 326 V CA -1.131 60.990 62.300 -0.298 0.000 0.931 326 V CB 2.124 33.439 31.823 -0.848 0.000 1.010 326 V HN 0.441 nan 8.190 nan 0.000 0.433 327 N N 2.442 121.190 118.700 0.079 0.000 2.470 327 N HA 0.074 4.907 4.740 0.154 0.000 0.268 327 N C 0.721 176.277 175.510 0.076 0.000 1.136 327 N CA -0.305 52.864 53.050 0.198 0.000 0.961 327 N CB 1.506 40.277 38.487 0.474 0.000 1.067 327 N HN 0.913 nan 8.380 nan 0.000 0.468 328 L N 6.499 127.751 121.223 0.048 0.000 2.012 328 L HA -0.131 4.301 4.340 0.154 0.000 0.210 328 L C 1.923 178.884 176.870 0.152 0.000 1.073 328 L CA 1.823 56.678 54.840 0.024 0.000 0.748 328 L CB -1.002 41.024 42.059 -0.056 0.000 0.891 328 L HN 0.719 nan 8.230 nan 0.000 0.431 329 F N 0.125 120.120 119.950 0.074 0.000 2.102 329 F HA -0.171 4.436 4.527 0.132 0.000 0.298 329 F C 2.316 178.232 175.800 0.194 0.000 1.105 329 F CA 1.803 59.874 58.000 0.117 0.000 1.239 329 F CB -0.250 38.799 39.000 0.083 0.000 0.991 329 F HN 0.122 nan 8.300 nan 0.000 0.474 330 E N 0.444 120.677 120.200 0.055 0.000 2.077 330 E HA -0.158 4.285 4.350 0.154 0.000 0.193 330 E C 2.426 179.083 176.600 0.095 0.000 0.989 330 E CA 1.331 57.752 56.400 0.036 0.000 0.800 330 E CB -0.626 29.385 29.700 0.518 0.000 0.746 330 E HN 0.420 nan 8.360 nan 0.000 0.452 331 S N 0.625 116.383 115.700 0.097 0.000 2.359 331 S HA -0.157 4.405 4.470 0.154 0.000 0.223 331 S C 2.163 176.896 174.600 0.221 0.000 1.039 331 S CA 1.851 60.120 58.200 0.117 0.000 1.042 331 S CB -0.445 62.776 63.200 0.034 0.000 0.915 331 S HN 0.311 nan 8.310 nan 0.000 0.439 332 T N 3.124 117.787 114.554 0.181 0.000 2.701 332 T HA -0.021 4.422 4.350 0.154 0.000 0.263 332 T C 1.938 176.738 174.700 0.168 0.000 1.040 332 T CA 1.549 63.792 62.100 0.239 0.000 1.147 332 T CB -0.515 68.561 68.868 0.347 0.000 0.865 332 T HN 0.645 nan 8.240 nan 0.000 0.426 333 I N -0.557 120.039 120.570 0.044 0.000 2.439 333 I HA -0.023 4.240 4.170 0.154 0.000 0.251 333 I C 2.418 178.648 176.117 0.187 0.000 1.139 333 I CA 1.238 62.587 61.300 0.083 0.000 1.438 333 I CB -0.291 37.635 38.000 -0.123 0.000 1.085 333 I HN 0.055 nan 8.210 nan 0.000 0.427 334 R N 1.259 121.840 120.500 0.136 0.000 2.055 334 R HA 0.249 4.682 4.340 0.154 0.000 0.221 334 R C 2.392 178.730 176.300 0.064 0.000 1.154 334 R CA 1.245 57.457 56.100 0.186 0.000 0.975 334 R CB -0.226 30.174 30.300 0.166 0.000 0.869 334 R HN 0.331 nan 8.270 nan 0.000 0.437 335 I N 0.685 121.252 120.570 -0.004 0.000 2.296 335 I HA -0.177 4.086 4.170 0.154 0.000 0.242 335 I C 2.334 178.365 176.117 -0.142 0.000 1.087 335 I CA 0.546 61.747 61.300 -0.164 0.000 1.393 335 I CB -0.181 37.541 38.000 -0.464 0.000 1.093 335 I HN 0.070 nan 8.210 nan 0.000 0.421 336 L N 1.428 122.651 121.223 0.001 0.000 2.017 336 L HA -0.043 4.390 4.340 0.154 0.000 0.208 336 L C 2.342 179.195 176.870 -0.029 0.000 1.073 336 L CA 2.258 57.102 54.840 0.007 0.000 0.745 336 L CB -1.313 40.776 42.059 0.049 0.000 0.894 336 L HN 0.195 nan 8.230 nan 0.000 0.432 337 G N -1.123 107.697 108.800 0.033 0.000 2.440 337 G HA2 -0.228 3.825 3.960 0.154 0.000 0.218 337 G HA3 -0.228 3.825 3.960 0.154 0.000 0.218 337 G C 1.505 176.260 174.900 -0.241 0.000 1.154 337 G CA 0.633 45.763 45.100 0.049 0.000 0.767 337 G HN 0.608 nan 8.290 nan 0.000 0.552 338 G N 0.658 109.134 108.800 -0.540 0.000 2.408 338 G HA2 -0.088 3.964 3.960 0.154 0.000 0.217 338 G HA3 -0.088 3.964 3.960 0.154 0.000 0.217 338 G C 1.808 176.456 174.900 -0.421 0.000 1.150 338 G CA 0.646 45.199 45.100 -0.910 0.000 0.776 338 G HN 0.424 nan 8.290 nan 0.000 0.542 339 L N -0.159 120.924 121.223 -0.233 0.000 2.056 339 L HA 0.042 4.474 4.340 0.154 0.000 0.207 339 L C 2.874 179.702 176.870 -0.070 0.000 1.078 339 L CA 0.485 55.258 54.840 -0.112 0.000 0.749 339 L CB -0.344 41.709 42.059 -0.011 0.000 0.901 339 L HN 0.175 nan 8.230 nan 0.000 0.433 340 L N -0.544 120.648 121.223 -0.052 0.000 2.046 340 L HA -0.187 4.245 4.340 0.154 0.000 0.208 340 L C 2.886 179.824 176.870 0.114 0.000 1.077 340 L CA 1.550 56.418 54.840 0.048 0.000 0.747 340 L CB -0.599 41.509 42.059 0.082 0.000 0.896 340 L HN 0.389 nan 8.230 nan 0.000 0.432 341 S N 0.047 115.754 115.700 0.013 0.000 2.368 341 S HA -0.136 4.427 4.470 0.154 0.000 0.224 341 S C 2.203 176.720 174.600 -0.138 0.000 1.029 341 S CA 0.752 58.951 58.200 -0.002 0.000 0.988 341 S CB -0.526 62.666 63.200 -0.014 0.000 0.838 341 S HN 0.339 nan 8.310 nan 0.000 0.462 342 A N 1.130 123.786 122.820 -0.273 0.000 1.908 342 A HA -0.083 4.330 4.320 0.154 0.000 0.218 342 A C 2.045 179.399 177.584 -0.384 0.000 1.181 342 A CA 1.623 53.356 52.037 -0.507 0.000 0.627 342 A CB -1.356 17.014 19.000 -1.051 0.000 0.818 342 A HN 0.716 nan 8.150 nan 0.000 0.445 343 Y N -0.292 119.864 120.300 -0.241 0.000 2.097 343 Y HA -0.310 4.330 4.550 0.151 0.000 0.282 343 Y C 2.638 178.418 175.900 -0.200 0.000 1.152 343 Y CA 2.334 60.383 58.100 -0.085 0.000 1.136 343 Y CB -0.312 38.068 38.460 -0.134 0.000 0.975 343 Y HN 0.459 nan 8.280 nan 0.000 0.498 344 H N 0.160 119.060 119.070 -0.283 0.000 2.353 344 H HA -0.142 4.505 4.556 0.152 0.000 0.300 344 H C 2.351 177.432 175.328 -0.412 0.000 1.090 344 H CA 2.017 57.850 56.048 -0.359 0.000 1.327 344 H CB -0.325 29.389 29.762 -0.080 0.000 1.383 344 H HN 0.414 nan 8.280 nan 0.000 0.508 345 L N 0.331 121.316 121.223 -0.398 0.000 2.044 345 L HA -0.123 4.309 4.340 0.154 0.000 0.205 345 L C 2.629 178.781 176.870 -1.197 0.000 1.075 345 L CA 1.537 55.928 54.840 -0.748 0.000 0.747 345 L CB -0.354 41.119 42.059 -0.976 0.000 0.903 345 L HN 0.266 nan 8.230 nan 0.000 0.435 346 S N -0.907 114.063 115.700 -1.217 0.000 2.478 346 S HA 0.092 4.654 4.470 0.154 0.000 0.222 346 S C 1.673 176.015 174.600 -0.430 0.000 1.008 346 S CA 0.447 57.932 58.200 -1.192 0.000 0.928 346 S CB 0.328 63.158 63.200 -0.617 0.000 0.781 346 S HN 0.518 nan 8.310 nan 0.000 0.518 347 G N 1.382 109.941 108.800 -0.401 0.000 2.166 347 G HA2 -0.260 3.793 3.960 0.154 0.000 0.260 347 G HA3 -0.260 3.793 3.960 0.154 0.000 0.260 347 G C -0.240 174.602 174.900 -0.097 0.000 0.986 347 G CA 0.376 45.290 45.100 -0.311 0.000 0.683 347 G HN 0.650 nan 8.290 nan 0.000 0.527 348 D N 0.326 120.773 120.400 0.077 0.000 2.347 348 D HA 0.554 5.286 4.640 0.154 0.000 0.235 348 D C 1.492 177.950 176.300 0.264 0.000 1.149 348 D CA 0.115 54.217 54.000 0.169 0.000 0.850 348 D CB 0.863 41.787 40.800 0.207 0.000 1.061 348 D HN 0.004 nan 8.370 nan 0.000 0.487 349 S N 2.927 118.737 115.700 0.184 0.000 2.469 349 S HA -0.155 4.408 4.470 0.154 0.000 0.238 349 S C 1.796 176.371 174.600 -0.041 0.000 0.998 349 S CA 0.025 58.307 58.200 0.137 0.000 0.957 349 S CB -0.074 63.167 63.200 0.067 0.000 0.764 349 S HN 0.585 nan 8.310 nan 0.000 0.514 350 L N 1.232 122.361 121.223 -0.156 0.000 2.021 350 L HA -0.144 4.288 4.340 0.154 0.000 0.215 350 L C 1.666 178.386 176.870 -0.249 0.000 1.074 350 L CA 1.968 56.633 54.840 -0.291 0.000 0.760 350 L CB -0.866 40.882 42.059 -0.518 0.000 0.889 350 L HN 0.214 nan 8.230 nan 0.000 0.433 351 F N -1.139 118.819 119.950 0.013 0.000 2.186 351 F HA -0.129 4.495 4.527 0.162 0.000 0.299 351 F C 2.225 177.962 175.800 -0.104 0.000 1.090 351 F CA 1.314 59.309 58.000 -0.009 0.000 1.307 351 F CB -1.009 38.028 39.000 0.061 0.000 1.019 351 F HN 0.172 nan 8.300 nan 0.000 0.489 352 L N 0.413 121.578 121.223 -0.096 0.000 2.072 352 L HA -0.078 4.354 4.340 0.154 0.000 0.205 352 L C 2.363 179.111 176.870 -0.203 0.000 1.079 352 L CA 1.598 56.219 54.840 -0.363 0.000 0.752 352 L CB -0.611 40.910 42.059 -0.897 0.000 0.906 352 L HN -0.036 nan 8.230 nan 0.000 0.436 353 R N -0.452 119.965 120.500 -0.139 0.000 2.081 353 R HA -0.127 4.306 4.340 0.154 0.000 0.235 353 R C 2.157 178.450 176.300 -0.012 0.000 1.131 353 R CA 1.301 57.354 56.100 -0.078 0.000 0.960 353 R CB -0.318 29.940 30.300 -0.069 0.000 0.856 353 R HN 0.298 nan 8.270 nan 0.000 0.436 354 K N 0.446 120.860 120.400 0.023 0.000 2.097 354 K HA -0.037 4.376 4.320 0.154 0.000 0.205 354 K C 2.081 178.764 176.600 0.139 0.000 1.050 354 K CA 1.279 57.668 56.287 0.170 0.000 0.938 354 K CB -0.317 32.283 32.500 0.167 0.000 0.718 354 K HN 0.147 nan 8.250 nan 0.000 0.442 355 A N 1.505 124.330 122.820 0.008 0.000 1.902 355 A HA -0.218 4.194 4.320 0.154 0.000 0.217 355 A C 2.186 179.662 177.584 -0.179 0.000 1.181 355 A CA 1.859 53.840 52.037 -0.093 0.000 0.623 355 A CB -0.425 18.492 19.000 -0.140 0.000 0.818 355 A HN 0.461 nan 8.150 nan 0.000 0.443 356 E N -0.516 119.586 120.200 -0.163 0.000 2.072 356 E HA -0.235 4.208 4.350 0.154 0.000 0.191 356 E C 1.721 178.276 176.600 -0.074 0.000 0.985 356 E CA 1.140 57.436 56.400 -0.174 0.000 0.801 356 E CB -0.135 29.511 29.700 -0.089 0.000 0.750 356 E HN 0.547 nan 8.360 nan 0.000 0.452 357 D N -0.040 120.362 120.400 0.003 0.000 2.104 357 D HA -0.214 4.518 4.640 0.154 0.000 0.194 357 D C 1.786 178.056 176.300 -0.050 0.000 0.994 357 D CA 1.067 55.107 54.000 0.068 0.000 0.830 357 D CB -0.424 40.511 40.800 0.225 0.000 0.959 357 D HN 0.270 nan 8.370 nan 0.000 0.452 358 F N 0.616 120.285 119.950 -0.469 0.000 2.102 358 F HA -0.038 4.578 4.527 0.149 0.000 0.298 358 F C 2.305 177.856 175.800 -0.414 0.000 1.105 358 F CA 1.816 59.352 58.000 -0.774 0.000 1.239 358 F CB -0.333 38.022 39.000 -1.076 0.000 0.991 358 F HN 0.062 nan 8.300 nan 0.000 0.474 359 G N 0.282 108.849 108.800 -0.388 0.000 2.440 359 G HA2 -0.335 3.718 3.960 0.154 0.000 0.218 359 G HA3 -0.335 3.718 3.960 0.154 0.000 0.218 359 G C 1.518 176.375 174.900 -0.072 0.000 1.154 359 G CA 1.081 45.879 45.100 -0.504 0.000 0.767 359 G HN 0.322 nan 8.290 nan 0.000 0.552 360 N N 0.592 119.334 118.700 0.070 0.000 2.149 360 N HA -0.069 4.764 4.740 0.154 0.000 0.188 360 N C 2.317 177.858 175.510 0.050 0.000 1.019 360 N CA 0.741 53.900 53.050 0.181 0.000 0.857 360 N CB -0.239 38.333 38.487 0.141 0.000 0.997 360 N HN 0.343 nan 8.380 nan 0.000 0.426 361 R N 0.394 120.844 120.500 -0.083 0.000 2.235 361 R HA 0.117 4.549 4.340 0.154 0.000 0.213 361 R C 1.916 178.120 176.300 -0.161 0.000 1.059 361 R CA 0.334 56.365 56.100 -0.116 0.000 0.997 361 R CB -0.004 30.205 30.300 -0.153 0.000 0.884 361 R HN 0.219 nan 8.270 nan 0.000 0.462 362 L N -0.261 120.845 121.223 -0.195 0.000 2.418 362 L HA -0.002 4.430 4.340 0.154 0.000 0.218 362 L C 2.020 178.979 176.870 0.149 0.000 1.125 362 L CA 0.180 54.967 54.840 -0.089 0.000 0.835 362 L CB -0.170 41.855 42.059 -0.057 0.000 0.953 362 L HN 0.160 nan 8.230 nan 0.000 0.454 363 M N 0.050 119.796 119.600 0.244 0.000 2.202 363 M HA -0.110 4.463 4.480 0.154 0.000 0.262 363 M C -0.263 176.205 176.300 0.280 0.000 1.063 363 M CA 1.759 57.286 55.300 0.378 0.000 1.097 363 M CB -2.025 30.721 32.600 0.243 0.000 1.382 363 M HN 0.040 nan 8.290 nan 0.000 0.413 364 P HA -0.068 nan 4.420 nan 0.000 0.223 364 P C 1.166 178.511 177.300 0.074 0.000 1.144 364 P CA 1.483 64.644 63.100 0.102 0.000 0.783 364 P CB -0.240 31.504 31.700 0.072 0.000 0.771 365 A N -1.301 121.510 122.820 -0.015 0.000 2.019 365 A HA -0.159 4.253 4.320 0.154 0.000 0.219 365 A C 1.615 178.996 177.584 -0.339 0.000 1.164 365 A CA 1.252 53.184 52.037 -0.175 0.000 0.644 365 A CB -1.684 17.097 19.000 -0.365 0.000 0.805 365 A HN 0.169 nan 8.150 nan 0.000 0.449 366 F N -0.233 119.672 119.950 -0.075 0.000 2.780 366 F HA 0.005 4.623 4.527 0.151 0.000 0.299 366 F C 1.474 177.176 175.800 -0.164 0.000 1.146 366 F CA 0.324 58.244 58.000 -0.133 0.000 1.428 366 F CB 0.159 39.101 39.000 -0.097 0.000 1.115 366 F HN -0.096 nan 8.300 nan 0.000 0.583 367 R N 0.888 121.387 120.500 -0.001 0.000 3.710 367 R HA 0.251 4.683 4.340 0.154 0.000 0.201 367 R C 0.220 176.432 176.300 -0.147 0.000 1.641 367 R CA -0.006 56.078 56.100 -0.028 0.000 1.390 367 R CB -1.653 28.669 30.300 0.037 0.000 1.341 367 R HN 0.308 nan 8.270 nan 0.000 0.728 368 T N -2.834 111.567 114.554 -0.254 0.000 2.930 368 T HA 0.465 4.908 4.350 0.154 0.000 0.290 368 T C -1.925 172.637 174.700 -0.230 0.000 1.052 368 T CA -2.184 59.700 62.100 -0.360 0.000 1.017 368 T CB 2.332 70.834 68.868 -0.610 0.000 1.137 368 T HN 0.023 nan 8.240 nan 0.000 0.511 369 P HA -0.082 nan 4.420 nan 0.000 0.216 369 P C 1.574 178.736 177.300 -0.231 0.000 1.150 369 P CA 1.315 64.252 63.100 -0.272 0.000 0.837 369 P CB -0.012 31.369 31.700 -0.533 0.000 0.786 370 S N -2.436 113.121 115.700 -0.239 0.000 2.524 370 S HA 0.110 4.673 4.470 0.154 0.000 0.216 370 S C 0.870 175.316 174.600 -0.255 0.000 0.987 370 S CA 0.070 58.121 58.200 -0.249 0.000 0.909 370 S CB -0.475 62.568 63.200 -0.260 0.000 0.781 370 S HN -0.099 nan 8.310 nan 0.000 0.521 371 K N 0.010 120.294 120.400 -0.194 0.000 3.547 371 K HA -0.113 4.300 4.320 0.154 0.000 0.309 371 K C -0.310 176.243 176.600 -0.078 0.000 1.324 371 K CA 0.632 56.850 56.287 -0.114 0.000 0.988 371 K CB -2.540 29.907 32.500 -0.089 0.000 1.261 371 K HN 0.479 nan 8.250 nan 0.000 0.444 372 I N 3.477 123.949 120.570 -0.164 0.000 2.471 372 I HA 0.103 4.366 4.170 0.154 0.000 0.286 372 I C -1.516 174.488 176.117 -0.187 0.000 1.079 372 I CA -2.166 59.061 61.300 -0.121 0.000 1.398 372 I CB 0.081 38.006 38.000 -0.124 0.000 1.403 372 I HN -0.121 nan 8.210 nan 0.000 0.530 373 P HA 0.111 nan 4.420 nan 0.000 0.275 373 P C -0.583 176.558 177.300 -0.266 0.000 1.228 373 P CA -0.156 62.692 63.100 -0.420 0.000 0.786 373 P CB 0.474 31.680 31.700 -0.823 0.000 0.927 374 Y N 0.243 120.434 120.300 -0.182 0.000 2.607 374 Y HA -0.080 4.562 4.550 0.152 0.000 0.348 374 Y C 2.415 178.229 175.900 -0.142 0.000 1.261 374 Y CA -0.019 58.007 58.100 -0.123 0.000 1.480 374 Y CB 0.026 38.419 38.460 -0.112 0.000 1.358 374 Y HN 0.365 nan 8.280 nan 0.000 0.630 375 S N -0.186 115.577 115.700 0.105 0.000 2.383 375 S HA -0.096 4.466 4.470 0.154 0.000 0.227 375 S C -0.156 174.438 174.600 -0.011 0.000 1.026 375 S CA 0.978 59.207 58.200 0.047 0.000 0.981 375 S CB -0.052 63.198 63.200 0.084 0.000 0.818 375 S HN 0.559 nan 8.310 nan 0.000 0.472 376 D N -0.104 120.217 120.400 -0.132 0.000 2.575 376 D HA 0.568 5.300 4.640 0.154 0.000 0.236 376 D C -1.236 174.909 176.300 -0.257 0.000 1.075 376 D CA -0.217 53.646 54.000 -0.230 0.000 0.860 376 D CB 2.617 43.169 40.800 -0.413 0.000 1.475 376 D HN 0.026 nan 8.370 nan 0.000 0.474 377 V N 1.637 121.453 119.914 -0.164 0.000 2.851 377 V HA 0.323 4.536 4.120 0.154 0.000 0.307 377 V C -1.384 174.676 176.094 -0.057 0.000 1.129 377 V CA -0.737 61.502 62.300 -0.102 0.000 0.932 377 V CB 2.293 34.061 31.823 -0.092 0.000 1.024 377 V HN 0.495 nan 8.190 nan 0.000 0.426 378 N N 5.375 124.079 118.700 0.006 0.000 2.414 378 N HA 0.278 5.110 4.740 0.154 0.000 0.256 378 N C 1.130 176.654 175.510 0.022 0.000 1.029 378 N CA -0.213 52.861 53.050 0.041 0.000 0.948 378 N CB 1.430 39.968 38.487 0.084 0.000 1.102 378 N HN 0.842 nan 8.380 nan 0.000 0.496 379 I N 1.144 121.724 120.570 0.017 0.000 2.676 379 I HA 0.115 4.378 4.170 0.154 0.000 0.259 379 I C 1.535 177.693 176.117 0.067 0.000 1.194 379 I CA 0.903 62.211 61.300 0.014 0.000 1.473 379 I CB -0.078 37.945 38.000 0.039 0.000 1.096 379 I HN 0.383 nan 8.210 nan 0.000 0.443 380 G N 1.306 110.156 108.800 0.084 0.000 2.510 380 G HA2 -0.109 3.944 3.960 0.154 0.000 0.212 380 G HA3 -0.109 3.944 3.960 0.154 0.000 0.212 380 G C 1.673 176.612 174.900 0.065 0.000 1.151 380 G CA 0.982 46.133 45.100 0.085 0.000 0.817 380 G HN 0.496 nan 8.290 nan 0.000 0.534 381 T N -3.381 111.210 114.554 0.062 0.000 3.037 381 T HA 0.373 4.816 4.350 0.154 0.000 0.251 381 T C 1.933 176.663 174.700 0.051 0.000 1.079 381 T CA 1.080 63.213 62.100 0.055 0.000 1.067 381 T CB 0.269 69.171 68.868 0.058 0.000 0.948 381 T HN 1.309 nan 8.240 nan 0.000 0.496 382 G N 0.911 109.741 108.800 0.049 0.000 2.159 382 G HA2 -0.220 3.833 3.960 0.154 0.000 0.256 382 G HA3 -0.220 3.833 3.960 0.154 0.000 0.256 382 G C 0.035 174.969 174.900 0.057 0.000 0.977 382 G CA 0.017 45.144 45.100 0.046 0.000 0.652 382 G HN 0.732 nan 8.290 nan 0.000 0.531 383 V N 1.017 120.971 119.914 0.066 0.000 2.461 383 V HA 0.715 4.928 4.120 0.154 0.000 0.275 383 V C 0.752 176.901 176.094 0.093 0.000 1.047 383 V CA 0.145 62.496 62.300 0.085 0.000 0.955 383 V CB 1.275 33.152 31.823 0.090 0.000 0.988 383 V HN 1.101 nan 8.190 nan 0.000 0.471 384 A N 4.493 127.373 122.820 0.099 0.000 2.356 384 A HA 0.990 5.403 4.320 0.154 0.000 0.323 384 A C -0.659 176.904 177.584 -0.035 0.000 1.119 384 A CA -0.491 51.581 52.037 0.059 0.000 0.790 384 A CB 1.285 20.384 19.000 0.165 0.000 1.273 384 A HN 1.321 nan 8.150 nan 0.000 0.452 385 H N -1.022 117.898 119.070 -0.251 0.000 3.037 385 H HA 0.728 5.378 4.556 0.156 0.000 0.336 385 H C -3.401 171.662 175.328 -0.442 0.000 1.323 385 H CA -1.702 53.984 56.048 -0.603 0.000 1.159 385 H CB 1.137 30.724 29.762 -0.291 0.000 1.882 385 H HN 0.440 nan 8.280 nan 0.000 0.535 386 P HA 0.315 nan 4.420 nan 0.000 0.282 386 P C -2.586 174.809 177.300 0.159 0.000 1.287 386 P CA -1.762 61.334 63.100 -0.007 0.000 0.792 386 P CB 0.193 31.922 31.700 0.050 0.000 1.163 387 P HA 0.086 nan 4.420 nan 0.000 0.271 387 P C 1.256 178.612 177.300 0.093 0.000 1.233 387 P CA 0.092 63.277 63.100 0.141 0.000 0.789 387 P CB -0.092 31.674 31.700 0.111 0.000 0.951 388 R N -0.054 120.486 120.500 0.067 0.000 2.096 388 R HA -0.157 4.275 4.340 0.154 0.000 0.235 388 R C 2.375 178.681 176.300 0.011 0.000 1.127 388 R CA 2.689 58.800 56.100 0.019 0.000 0.968 388 R CB -2.194 nan 30.300 nan 0.000 0.861 388 R HN 0.751 nan 8.270 nan 0.000 0.440 389 W N -0.344 120.965 121.300 0.016 0.000 3.278 389 W HA 0.539 5.292 4.660 0.154 0.000 0.308 389 W C 1.075 177.592 176.519 -0.002 0.000 1.253 389 W CA 0.690 58.036 57.345 0.002 0.000 1.759 389 W CB -0.014 nan 29.460 nan 0.000 1.093 389 W HN 0.534 nan 8.180 nan 0.000 0.648 390 T N -1.123 113.438 114.554 0.012 0.000 2.885 390 T HA 0.353 4.796 4.350 0.154 0.000 0.322 390 T C 0.853 175.585 174.700 0.052 0.000 1.387 390 T CA 0.453 62.562 62.100 0.014 0.000 1.041 390 T CB 1.214 70.069 68.868 -0.020 0.000 1.287 390 T HN 0.452 nan 8.240 nan 0.000 0.491 391 S N 1.517 117.261 115.700 0.074 0.000 2.577 391 S HA 0.270 4.832 4.470 0.154 0.000 0.219 391 S C 0.017 174.714 174.600 0.163 0.000 0.962 391 S CA -0.436 57.847 58.200 0.139 0.000 0.921 391 S CB -0.189 63.109 63.200 0.163 0.000 0.789 391 S HN 0.657 nan 8.310 nan 0.000 0.497 392 D N 2.565 123.038 120.400 0.123 0.000 2.341 392 D HA 0.460 5.192 4.640 0.154 0.000 0.245 392 D C -0.001 176.420 176.300 0.202 0.000 1.106 392 D CA 0.250 54.346 54.000 0.161 0.000 0.905 392 D CB 1.406 42.282 40.800 0.127 0.000 1.202 392 D HN 0.156 nan 8.370 nan 0.000 0.426 393 S N -0.205 115.621 115.700 0.209 0.000 2.718 393 S HA 0.501 5.063 4.470 0.154 0.000 0.300 393 S C -0.078 174.642 174.600 0.199 0.000 1.117 393 S CA -0.737 57.569 58.200 0.178 0.000 1.002 393 S CB 1.463 64.715 63.200 0.085 0.000 1.092 393 S HN 0.309 nan 8.310 nan 0.000 0.542 394 T N 1.662 116.242 114.554 0.043 0.000 2.817 394 T HA 0.207 4.650 4.350 0.154 0.000 0.293 394 T C 1.504 176.075 174.700 -0.215 0.000 0.964 394 T CA -0.452 61.518 62.100 -0.216 0.000 1.085 394 T CB 1.165 69.876 68.868 -0.263 0.000 0.921 394 T HN 0.317 nan 8.240 nan 0.000 0.502 395 V N 3.066 122.822 119.914 -0.263 0.000 2.295 395 V HA -0.200 4.013 4.120 0.154 0.000 0.246 395 V C 2.685 178.665 176.094 -0.190 0.000 1.049 395 V CA 2.350 64.555 62.300 -0.158 0.000 1.024 395 V CB -0.993 30.735 31.823 -0.159 0.000 0.648 395 V HN 1.056 nan 8.190 nan 0.000 0.447 396 A N -0.587 122.062 122.820 -0.285 0.000 1.940 396 A HA -0.253 4.159 4.320 0.154 0.000 0.219 396 A C 2.159 179.486 177.584 -0.428 0.000 1.176 396 A CA 1.907 53.756 52.037 -0.313 0.000 0.631 396 A CB -0.459 18.313 19.000 -0.381 0.000 0.814 396 A HN 0.651 nan 8.150 nan 0.000 0.446 397 E N -0.365 119.530 120.200 -0.509 0.000 2.106 397 E HA -0.130 4.312 4.350 0.154 0.000 0.192 397 E C 1.976 178.512 176.600 -0.107 0.000 0.984 397 E CA 1.580 57.681 56.400 -0.499 0.000 0.806 397 E CB -0.291 29.214 29.700 -0.325 0.000 0.750 397 E HN 0.669 nan 8.360 nan 0.000 0.458 398 V N -0.771 119.098 119.914 -0.074 0.000 3.306 398 V HA 0.018 4.231 4.120 0.154 0.000 0.264 398 V C 1.824 177.956 176.094 0.062 0.000 1.149 398 V CA 1.471 63.772 62.300 0.002 0.000 1.143 398 V CB -0.192 31.629 31.823 -0.002 0.000 0.767 398 V HN 0.227 nan 8.190 nan 0.000 0.476 399 T N -3.641 110.946 114.554 0.055 0.000 3.085 399 T HA 0.287 4.730 4.350 0.154 0.000 0.264 399 T C 0.946 175.702 174.700 0.094 0.000 1.019 399 T CA 0.589 62.770 62.100 0.136 0.000 0.910 399 T CB 0.089 69.108 68.868 0.253 0.000 1.059 399 T HN 0.401 nan 8.240 nan 0.000 0.542 400 S N 1.450 117.151 115.700 0.002 0.000 2.711 400 S HA 0.394 4.956 4.470 0.154 0.000 0.247 400 S C 0.928 175.593 174.600 0.109 0.000 1.079 400 S CA -0.655 57.365 58.200 -0.301 0.000 1.050 400 S CB -0.310 62.696 63.200 -0.324 0.000 0.885 400 S HN 0.735 nan 8.310 nan 0.000 0.498 401 I N -2.962 117.803 120.570 0.325 0.000 4.240 401 I HA 0.368 4.630 4.170 0.154 0.000 0.331 401 I C 1.308 177.693 176.117 0.447 0.000 1.381 401 I CA -0.166 61.373 61.300 0.398 0.000 1.136 401 I CB 0.240 38.378 38.000 0.231 0.000 1.137 401 I HN -0.060 nan 8.210 nan 0.000 0.411 402 Q N 1.655 121.725 119.800 0.450 0.000 2.096 402 Q HA 0.140 4.573 4.340 0.154 0.000 0.197 402 Q C 2.192 178.344 176.000 0.254 0.000 0.964 402 Q CA 1.618 57.606 55.803 0.308 0.000 0.838 402 Q CB -0.234 28.649 28.738 0.242 0.000 0.906 402 Q HN 0.536 nan 8.270 nan 0.000 0.444 403 L N 0.306 121.614 121.223 0.142 0.000 2.042 403 L HA -0.257 4.175 4.340 0.154 0.000 0.210 403 L C 1.927 178.893 176.870 0.160 0.000 1.076 403 L CA 1.427 56.262 54.840 -0.009 0.000 0.749 403 L CB -0.335 41.584 42.059 -0.233 0.000 0.893 403 L HN 0.221 nan 8.230 nan 0.000 0.432 404 E N -0.426 119.937 120.200 0.272 0.000 2.046 404 E HA -0.133 4.310 4.350 0.154 0.000 0.190 404 E C 1.992 178.716 176.600 0.206 0.000 0.982 404 E CA 1.194 57.739 56.400 0.240 0.000 0.800 404 E CB -0.301 29.569 29.700 0.283 0.000 0.756 404 E HN 0.302 nan 8.360 nan 0.000 0.449 405 F N 0.751 120.782 119.950 0.134 0.000 2.186 405 F HA -0.075 4.540 4.527 0.146 0.000 0.299 405 F C 2.341 178.246 175.800 0.175 0.000 1.090 405 F CA 0.917 58.992 58.000 0.125 0.000 1.307 405 F CB 0.025 39.131 39.000 0.177 0.000 1.019 405 F HN -0.126 nan 8.300 nan 0.000 0.489 406 R N -0.001 120.733 120.500 0.391 0.000 2.083 406 R HA -0.211 4.222 4.340 0.154 0.000 0.237 406 R C 2.081 178.636 176.300 0.425 0.000 1.137 406 R CA 1.771 58.118 56.100 0.412 0.000 0.951 406 R CB -0.413 30.150 30.300 0.438 0.000 0.851 406 R HN 0.126 nan 8.270 nan 0.000 0.434 407 E N 0.784 121.214 120.200 0.383 0.000 2.106 407 E HA -0.167 4.275 4.350 0.154 0.000 0.192 407 E C 1.718 178.408 176.600 0.150 0.000 0.984 407 E CA 0.842 57.447 56.400 0.342 0.000 0.806 407 E CB -0.204 29.683 29.700 0.312 0.000 0.750 407 E HN 0.135 nan 8.360 nan 0.000 0.458 408 L N 0.143 121.384 121.223 0.030 0.000 2.042 408 L HA -0.139 4.294 4.340 0.154 0.000 0.210 408 L C 2.269 179.140 176.870 0.001 0.000 1.076 408 L CA 1.990 56.741 54.840 -0.147 0.000 0.749 408 L CB -0.863 40.871 42.059 -0.542 0.000 0.893 408 L HN 0.065 nan 8.230 nan 0.000 0.432 409 S N -0.802 114.996 115.700 0.164 0.000 2.368 409 S HA -0.205 4.358 4.470 0.154 0.000 0.225 409 S C 2.095 176.723 174.600 0.046 0.000 1.030 409 S CA 1.360 59.685 58.200 0.208 0.000 0.999 409 S CB -0.341 62.982 63.200 0.206 0.000 0.844 409 S HN 0.433 nan 8.310 nan 0.000 0.459 410 R N 0.634 121.122 120.500 -0.020 0.000 2.081 410 R HA -0.024 4.408 4.340 0.154 0.000 0.235 410 R C 2.083 178.333 176.300 -0.083 0.000 1.131 410 R CA 1.212 57.217 56.100 -0.159 0.000 0.960 410 R CB -0.288 29.814 30.300 -0.330 0.000 0.856 410 R HN 0.364 nan 8.270 nan 0.000 0.436 411 L N -0.435 120.772 121.223 -0.028 0.000 2.131 411 L HA -0.077 4.356 4.340 0.154 0.000 0.206 411 L C 2.443 179.282 176.870 -0.052 0.000 1.087 411 L CA 1.603 56.423 54.840 -0.033 0.000 0.767 411 L CB -0.305 41.712 42.059 -0.069 0.000 0.917 411 L HN 0.401 nan 8.230 nan 0.000 0.441 412 T N -4.390 110.147 114.554 -0.029 0.000 3.051 412 T HA 0.162 4.604 4.350 0.154 0.000 0.255 412 T C 1.559 176.263 174.700 0.006 0.000 1.085 412 T CA 0.539 62.636 62.100 -0.005 0.000 1.109 412 T CB 0.421 69.330 68.868 0.068 0.000 0.921 412 T HN 0.409 nan 8.240 nan 0.000 0.488 413 G N 1.573 110.373 108.800 -0.000 0.000 2.155 413 G HA2 -0.237 3.816 3.960 0.154 0.000 0.257 413 G HA3 -0.237 3.816 3.960 0.154 0.000 0.257 413 G C -0.204 174.689 174.900 -0.011 0.000 0.983 413 G CA 0.223 45.312 45.100 -0.017 0.000 0.676 413 G HN 0.730 nan 8.290 nan 0.000 0.528 414 D N 0.376 120.791 120.400 0.026 0.000 2.396 414 D HA 0.604 5.337 4.640 0.154 0.000 0.225 414 D C 1.354 177.613 176.300 -0.069 0.000 1.121 414 D CA 0.490 54.467 54.000 -0.038 0.000 0.853 414 D CB 0.704 41.485 40.800 -0.032 0.000 1.043 414 D HN 0.392 nan 8.370 nan 0.000 0.500 415 K N 3.775 124.116 120.400 -0.098 0.000 2.504 415 K HA -0.120 4.293 4.320 0.154 0.000 0.195 415 K C 1.725 178.244 176.600 -0.135 0.000 1.036 415 K CA 1.420 57.663 56.287 -0.074 0.000 0.984 415 K CB -0.674 31.788 32.500 -0.064 0.000 0.788 415 K HN 0.698 nan 8.250 nan 0.000 0.488 416 K N -0.598 119.617 120.400 -0.309 0.000 2.147 416 K HA -0.070 4.342 4.320 0.154 0.000 0.205 416 K C 1.716 178.136 176.600 -0.300 0.000 1.049 416 K CA 1.510 57.578 56.287 -0.366 0.000 0.936 416 K CB -0.499 31.711 32.500 -0.482 0.000 0.722 416 K HN 0.386 nan 8.250 nan 0.000 0.446 417 F N 1.971 121.938 119.950 0.028 0.000 2.084 417 F HA -0.117 4.505 4.527 0.158 0.000 0.296 417 F C 3.081 178.978 175.800 0.162 0.000 1.111 417 F CA 1.339 59.451 58.000 0.186 0.000 1.224 417 F CB -0.553 38.513 39.000 0.110 0.000 0.991 417 F HN 0.096 nan 8.300 nan 0.000 0.471 418 Q N 0.779 120.749 119.800 0.284 0.000 2.096 418 Q HA -0.238 4.195 4.340 0.154 0.000 0.204 418 Q C 1.977 178.014 176.000 0.061 0.000 0.982 418 Q CA 1.948 57.865 55.803 0.191 0.000 0.850 418 Q CB -0.151 28.687 28.738 0.167 0.000 0.901 418 Q HN 0.494 nan 8.270 nan 0.000 0.422 419 E N -0.182 120.011 120.200 -0.011 0.000 2.077 419 E HA -0.199 4.244 4.350 0.154 0.000 0.193 419 E C 1.919 178.439 176.600 -0.134 0.000 0.989 419 E CA 0.892 57.255 56.400 -0.062 0.000 0.800 419 E CB -0.132 29.518 29.700 -0.083 0.000 0.746 419 E HN 0.497 nan 8.360 nan 0.000 0.452 420 A N 1.128 123.792 122.820 -0.261 0.000 1.873 420 A HA -0.155 4.258 4.320 0.154 0.000 0.215 420 A C 2.534 179.847 177.584 -0.451 0.000 1.186 420 A CA 1.755 53.465 52.037 -0.545 0.000 0.616 420 A CB -0.804 17.489 19.000 -1.178 0.000 0.823 420 A HN 0.242 nan 8.150 nan 0.000 0.442 421 V N -2.386 117.334 119.914 -0.322 0.000 2.591 421 V HA -0.107 4.105 4.120 0.154 0.000 0.249 421 V C 1.778 177.874 176.094 0.004 0.000 1.053 421 V CA 2.023 64.252 62.300 -0.119 0.000 1.068 421 V CB -0.892 30.895 31.823 -0.060 0.000 0.689 421 V HN 0.571 nan 8.190 nan 0.000 0.462 422 E N 0.669 120.875 120.200 0.011 0.000 2.208 422 E HA -0.142 4.300 4.350 0.154 0.000 0.193 422 E C 2.173 178.797 176.600 0.040 0.000 0.988 422 E CA 1.055 57.483 56.400 0.046 0.000 0.828 422 E CB -0.150 29.582 29.700 0.054 0.000 0.763 422 E HN 0.640 nan 8.360 nan 0.000 0.478 423 K N 0.501 120.904 120.400 0.006 0.000 2.063 423 K HA -0.132 4.281 4.320 0.154 0.000 0.208 423 K C 2.162 178.802 176.600 0.066 0.000 1.048 423 K CA 1.102 57.401 56.287 0.020 0.000 0.928 423 K CB -0.047 32.437 32.500 -0.026 0.000 0.713 423 K HN -0.019 nan 8.250 nan 0.000 0.442 424 V N 1.157 121.112 119.914 0.068 0.000 2.261 424 V HA -0.261 3.952 4.120 0.154 0.000 0.246 424 V C 2.165 178.351 176.094 0.154 0.000 1.047 424 V CA 2.211 64.576 62.300 0.109 0.000 1.015 424 V CB -0.745 31.148 31.823 0.117 0.000 0.642 424 V HN 0.398 nan 8.190 nan 0.000 0.446 425 T N -0.461 114.177 114.554 0.140 0.000 2.684 425 T HA -0.314 4.129 4.350 0.154 0.000 0.267 425 T C 1.952 176.752 174.700 0.166 0.000 1.036 425 T CA 2.065 64.260 62.100 0.159 0.000 1.148 425 T CB -0.302 68.641 68.868 0.126 0.000 0.863 425 T HN 0.436 nan 8.240 nan 0.000 0.436 426 Q N 0.539 120.421 119.800 0.136 0.000 2.119 426 Q HA -0.136 4.297 4.340 0.154 0.000 0.201 426 Q C 1.958 178.063 176.000 0.175 0.000 0.972 426 Q CA 1.924 57.807 55.803 0.134 0.000 0.847 426 Q CB -0.562 28.230 28.738 0.091 0.000 0.903 426 Q HN 0.771 nan 8.270 nan 0.000 0.433 427 H N -0.427 118.680 119.070 0.063 0.000 2.321 427 H HA -0.027 4.621 4.556 0.153 0.000 0.300 427 H C 1.684 177.017 175.328 0.008 0.000 1.087 427 H CA 2.190 58.251 56.048 0.023 0.000 1.319 427 H CB -0.192 29.561 29.762 -0.015 0.000 1.379 427 H HN 0.344 nan 8.280 nan 0.000 0.501 428 I N -0.255 120.331 120.570 0.027 0.000 2.394 428 I HA -0.240 4.023 4.170 0.154 0.000 0.251 428 I C 2.240 178.384 176.117 0.046 0.000 1.136 428 I CA 1.371 62.642 61.300 -0.047 0.000 1.425 428 I CB -0.391 37.671 38.000 0.104 0.000 1.079 428 I HN 0.418 nan 8.210 nan 0.000 0.425 429 H N 1.084 120.178 119.070 0.040 0.000 2.426 429 H HA -0.143 4.505 4.556 0.153 0.000 0.298 429 H C 1.958 177.293 175.328 0.013 0.000 1.107 429 H CA 1.786 57.870 56.048 0.061 0.000 1.298 429 H CB -0.183 29.618 29.762 0.064 0.000 1.377 429 H HN 0.265 nan 8.280 nan 0.000 0.519 430 G N -0.483 108.244 108.800 -0.122 0.000 3.233 430 G HA2 0.181 4.234 3.960 0.154 0.000 0.234 430 G HA3 0.181 4.234 3.960 0.154 0.000 0.234 430 G C -0.000 174.783 174.900 -0.195 0.000 1.137 430 G CA -0.384 44.606 45.100 -0.183 0.000 0.763 430 G HN 0.223 nan 8.290 nan 0.000 0.549 431 L N 1.666 122.754 121.223 -0.225 0.000 2.397 431 L HA 0.277 4.710 4.340 0.154 0.000 0.271 431 L C 0.524 177.382 176.870 -0.019 0.000 1.148 431 L CA -0.402 54.302 54.840 -0.227 0.000 0.825 431 L CB 1.336 43.098 42.059 -0.495 0.000 1.117 431 L HN 0.013 nan 8.230 nan 0.000 0.456 432 S N 0.806 116.515 115.700 0.014 0.000 2.624 432 S HA 0.471 5.034 4.470 0.154 0.000 0.263 432 S C 0.927 175.669 174.600 0.237 0.000 1.287 432 S CA 0.174 58.431 58.200 0.094 0.000 0.990 432 S CB 1.331 64.567 63.200 0.061 0.000 0.950 432 S HN 1.017 nan 8.310 nan 0.000 0.561 433 G N 0.375 109.292 108.800 0.195 0.000 2.157 433 G HA2 -0.206 3.846 3.960 0.154 0.000 0.239 433 G HA3 -0.206 3.846 3.960 0.154 0.000 0.239 433 G C -0.180 174.837 174.900 0.194 0.000 0.982 433 G CA -0.139 45.093 45.100 0.220 0.000 0.650 433 G HN 0.559 nan 8.290 nan 0.000 0.527 434 K N 0.051 120.541 120.400 0.151 0.000 2.168 434 K HA 0.486 4.898 4.320 0.154 0.000 0.258 434 K C 0.234 176.795 176.600 -0.065 0.000 1.010 434 K CA -0.244 56.079 56.287 0.060 0.000 0.929 434 K CB 0.889 33.424 32.500 0.059 0.000 0.998 434 K HN 0.118 nan 8.250 nan 0.000 0.479 435 K N 2.235 122.414 120.400 -0.369 0.000 2.464 435 K HA 0.027 4.440 4.320 0.154 0.000 0.252 435 K C -1.141 175.254 176.600 -0.341 0.000 1.000 435 K CA -0.204 55.764 56.287 -0.532 0.000 0.951 435 K CB 0.439 32.237 32.500 -1.169 0.000 1.183 435 K HN 0.523 nan 8.250 nan 0.000 0.445 436 D N 3.722 124.045 120.400 -0.128 0.000 2.686 436 D HA -0.203 4.529 4.640 0.154 0.000 0.235 436 D C 0.703 176.994 176.300 -0.014 0.000 1.160 436 D CA 1.857 55.844 54.000 -0.022 0.000 0.645 436 D CB -0.977 39.874 40.800 0.084 0.000 1.039 436 D HN 1.096 nan 8.370 nan 0.000 0.423 437 G N -1.388 107.415 108.800 0.006 0.000 2.199 437 G HA2 -0.328 3.725 3.960 0.154 0.000 0.254 437 G HA3 -0.328 3.725 3.960 0.154 0.000 0.254 437 G C 0.416 175.429 174.900 0.188 0.000 0.982 437 G CA 0.295 45.459 45.100 0.106 0.000 0.632 437 G HN 0.486 nan 8.290 nan 0.000 0.529 438 L N 1.482 122.725 121.223 0.034 0.000 2.349 438 L HA 0.592 5.025 4.340 0.154 0.000 0.275 438 L C 1.062 177.989 176.870 0.094 0.000 1.115 438 L CA -0.915 53.988 54.840 0.104 0.000 0.820 438 L CB 1.435 43.368 42.059 -0.210 0.000 1.135 438 L HN 0.235 nan 8.230 nan 0.000 0.445 439 V N 1.297 121.283 119.914 0.119 0.000 2.612 439 V HA 0.602 4.815 4.120 0.154 0.000 0.301 439 V C -2.399 173.539 176.094 -0.260 0.000 1.046 439 V CA -2.401 59.730 62.300 -0.281 0.000 0.946 439 V CB 1.083 32.479 31.823 -0.711 0.000 1.003 439 V HN 0.516 nan 8.190 nan 0.000 0.459 440 P HA 0.297 nan 4.420 nan 0.000 0.271 440 P C 0.683 177.705 177.300 -0.463 0.000 1.244 440 P CA -0.154 62.572 63.100 -0.622 0.000 0.793 440 P CB 0.401 31.727 31.700 -0.623 0.000 0.984 441 M N -1.218 118.162 119.600 -0.366 0.000 2.476 441 M HA 0.132 4.705 4.480 0.154 0.000 0.262 441 M C -0.156 175.716 176.300 -0.714 0.000 1.111 441 M CA 1.300 56.280 55.300 -0.532 0.000 1.127 441 M CB -0.014 32.209 32.600 -0.627 0.000 1.376 441 M HN 0.228 nan 8.290 nan 0.000 0.465 442 F N -0.492 119.375 119.950 -0.138 0.000 2.588 442 F HA 0.632 5.256 4.527 0.162 0.000 0.314 442 F C -0.667 175.220 175.800 0.144 0.000 1.069 442 F CA -1.202 56.767 58.000 -0.052 0.000 0.931 442 F CB 1.881 40.781 39.000 -0.167 0.000 1.260 442 F HN -0.259 nan 8.300 nan 0.000 0.465 443 I N 2.130 122.899 120.570 0.331 0.000 2.607 443 I HA 0.300 4.562 4.170 0.154 0.000 0.290 443 I C -1.370 174.854 176.117 0.178 0.000 1.129 443 I CA -0.505 60.941 61.300 0.243 0.000 1.042 443 I CB 1.449 39.538 38.000 0.149 0.000 1.242 443 I HN 0.597 nan 8.210 nan 0.000 0.421 444 N N 4.477 123.266 118.700 0.147 0.000 2.488 444 N HA 0.067 4.900 4.740 0.154 0.000 0.274 444 N C 0.926 176.489 175.510 0.089 0.000 1.111 444 N CA 0.395 53.523 53.050 0.130 0.000 0.974 444 N CB 1.560 40.123 38.487 0.127 0.000 1.089 444 N HN 0.790 nan 8.380 nan 0.000 0.465 445 T N 0.540 115.152 114.554 0.097 0.000 2.995 445 T HA -0.107 4.335 4.350 0.154 0.000 0.269 445 T C 1.583 176.286 174.700 0.004 0.000 1.091 445 T CA 0.879 62.986 62.100 0.011 0.000 1.128 445 T CB -0.202 68.659 68.868 -0.012 0.000 0.891 445 T HN 0.585 nan 8.240 nan 0.000 0.492 446 H N 1.732 120.814 119.070 0.020 0.000 2.329 446 H HA 0.071 4.719 4.556 0.154 0.000 0.306 446 H C 2.523 177.849 175.328 -0.003 0.000 1.062 446 H CA 1.893 57.950 56.048 0.015 0.000 1.364 446 H CB -0.025 29.764 29.762 0.045 0.000 1.409 446 H HN 0.577 nan 8.280 nan 0.000 0.519 447 S N -0.985 114.831 115.700 0.193 0.000 2.478 447 S HA 0.124 4.687 4.470 0.154 0.000 0.222 447 S C 1.782 176.418 174.600 0.060 0.000 1.008 447 S CA 0.878 59.158 58.200 0.133 0.000 0.928 447 S CB 0.180 63.456 63.200 0.126 0.000 0.781 447 S HN 0.695 nan 8.310 nan 0.000 0.518 448 G N 0.932 109.748 108.800 0.027 0.000 2.184 448 G HA2 -0.227 3.826 3.960 0.154 0.000 0.264 448 G HA3 -0.227 3.826 3.960 0.154 0.000 0.264 448 G C -0.029 174.950 174.900 0.132 0.000 0.975 448 G CA 0.545 45.658 45.100 0.021 0.000 0.642 448 G HN 0.562 nan 8.290 nan 0.000 0.536 449 L N 0.003 121.264 121.223 0.065 0.000 2.360 449 L HA 0.630 5.062 4.340 0.154 0.000 0.271 449 L C 1.069 177.961 176.870 0.037 0.000 1.057 449 L CA -1.249 53.593 54.840 0.003 0.000 0.803 449 L CB 0.746 42.837 42.059 0.053 0.000 1.207 449 L HN 0.043 nan 8.230 nan 0.000 0.445 450 F N 0.482 120.478 119.950 0.077 0.000 2.595 450 F HA 0.100 4.718 4.527 0.152 0.000 0.359 450 F C 1.155 177.013 175.800 0.097 0.000 1.147 450 F CA 0.024 58.068 58.000 0.072 0.000 1.341 450 F CB 0.858 39.880 39.000 0.038 0.000 1.104 450 F HN 0.559 nan 8.300 nan 0.000 0.603 451 T N -2.051 112.726 114.554 0.371 0.000 2.773 451 T HA 0.319 4.762 4.350 0.154 0.000 0.278 451 T C -0.465 174.449 174.700 0.356 0.000 1.011 451 T CA -0.856 61.424 62.100 0.301 0.000 1.014 451 T CB 1.187 70.238 68.868 0.306 0.000 1.293 451 T HN 0.734 nan 8.240 nan 0.000 0.554 452 H N 0.069 119.181 119.070 0.069 0.000 2.677 452 H HA -0.113 4.538 4.556 0.158 0.000 0.321 452 H C -0.401 174.881 175.328 -0.078 0.000 1.171 452 H CA 0.088 56.152 56.048 0.027 0.000 1.139 452 H CB -1.589 28.240 29.762 0.112 0.000 1.515 452 H HN 0.450 nan 8.280 nan 0.000 0.423 453 L N -0.016 121.230 121.223 0.038 0.000 2.461 453 L HA 0.163 4.596 4.340 0.154 0.000 0.272 453 L C 1.668 178.459 176.870 -0.131 0.000 1.197 453 L CA 1.140 55.955 54.840 -0.041 0.000 0.836 453 L CB 0.654 42.747 42.059 0.058 0.000 1.105 453 L HN 0.639 nan 8.230 nan 0.000 0.477 454 G N 2.096 110.722 108.800 -0.291 0.000 2.159 454 G HA2 -0.224 3.829 3.960 0.154 0.000 0.256 454 G HA3 -0.224 3.829 3.960 0.154 0.000 0.256 454 G C -0.148 174.336 174.900 -0.693 0.000 0.977 454 G CA -0.020 44.912 45.100 -0.279 0.000 0.652 454 G HN 0.394 nan 8.290 nan 0.000 0.531 455 V N 0.681 120.004 119.914 -0.985 0.000 2.378 455 V HA 0.741 4.954 4.120 0.154 0.000 0.288 455 V C -0.503 175.022 176.094 -0.948 0.000 1.016 455 V CA -0.678 61.181 62.300 -0.736 0.000 0.840 455 V CB 1.121 32.707 31.823 -0.396 0.000 0.994 455 V HN 0.243 nan 8.190 nan 0.000 0.431 456 F N 2.412 122.284 119.950 -0.130 0.000 2.518 456 F HA 0.699 5.316 4.527 0.151 0.000 0.323 456 F C 0.244 175.999 175.800 -0.075 0.000 1.129 456 F CA -0.452 57.486 58.000 -0.103 0.000 0.920 456 F CB 2.396 41.335 39.000 -0.103 0.000 1.160 456 F HN 0.417 nan 8.300 nan 0.000 0.440 457 T N 2.946 117.560 114.554 0.100 0.000 2.903 457 T HA 0.479 4.922 4.350 0.154 0.000 0.299 457 T C -0.359 174.414 174.700 0.121 0.000 1.093 457 T CA -0.341 61.798 62.100 0.064 0.000 1.002 457 T CB 1.332 70.203 68.868 0.006 0.000 1.127 457 T HN 0.522 nan 8.240 nan 0.000 0.488 458 L N 3.438 124.722 121.223 0.102 0.000 2.628 458 L HA 0.470 4.903 4.340 0.154 0.000 0.229 458 L C 1.387 178.385 176.870 0.214 0.000 1.137 458 L CA 0.472 55.412 54.840 0.166 0.000 0.909 458 L CB -0.254 41.837 42.059 0.053 0.000 1.137 458 L HN 0.823 nan 8.230 nan 0.000 0.470 459 G N -1.281 107.592 108.800 0.123 0.000 2.882 459 G HA2 0.504 4.556 3.960 0.154 0.000 0.164 459 G HA3 0.504 4.556 3.960 0.154 0.000 0.164 459 G C -0.279 174.645 174.900 0.039 0.000 1.429 459 G CA -0.039 45.120 45.100 0.098 0.000 1.059 459 G HN 0.243 nan 8.290 nan 0.000 0.581 460 A N -1.092 121.735 122.820 0.012 0.000 2.565 460 A HA 0.446 4.859 4.320 0.154 0.000 0.237 460 A C 1.246 178.766 177.584 -0.106 0.000 1.053 460 A CA 1.222 53.239 52.037 -0.033 0.000 0.755 460 A CB -0.267 18.730 19.000 -0.006 0.000 0.980 460 A HN 0.901 nan 8.150 nan 0.000 0.506 461 R N -0.180 120.210 120.500 -0.184 0.000 3.224 461 R HA -0.242 4.191 4.340 0.154 0.000 0.473 461 R C 0.914 177.038 176.300 -0.293 0.000 0.599 461 R CA 1.243 57.151 56.100 -0.319 0.000 1.436 461 R CB -1.966 28.061 30.300 -0.455 0.000 2.091 461 R HN 1.327 nan 8.270 nan 0.000 0.386 462 A N 0.506 123.233 122.820 -0.155 0.000 1.937 462 A HA 0.066 4.479 4.320 0.154 0.000 0.198 462 A C 1.349 178.974 177.584 0.068 0.000 1.635 462 A CA 0.723 52.721 52.037 -0.066 0.000 1.111 462 A CB 0.075 19.102 19.000 0.044 0.000 1.165 462 A HN 0.270 nan 8.150 nan 0.000 0.460 463 D N 2.393 122.851 120.400 0.097 0.000 2.653 463 D HA -0.325 4.408 4.640 0.154 0.000 0.199 463 D C 1.761 177.918 176.300 -0.237 0.000 1.042 463 D CA 2.803 56.806 54.000 0.005 0.000 0.876 463 D CB -1.311 39.366 40.800 -0.206 0.000 1.010 463 D HN 0.560 nan 8.370 nan 0.000 0.473 464 S N -1.613 113.894 115.700 -0.322 0.000 2.522 464 S HA -0.099 4.463 4.470 0.154 0.000 0.227 464 S C 1.928 176.428 174.600 -0.167 0.000 0.986 464 S CA 0.438 58.440 58.200 -0.330 0.000 0.929 464 S CB -0.944 62.070 63.200 -0.311 0.000 0.769 464 S HN 0.469 nan 8.310 nan 0.000 0.529 465 Y N 2.255 122.406 120.300 -0.248 0.000 2.114 465 Y HA -0.296 4.344 4.550 0.150 0.000 0.282 465 Y C 1.805 177.626 175.900 -0.133 0.000 1.165 465 Y CA 1.639 59.593 58.100 -0.244 0.000 1.148 465 Y CB -0.815 37.381 38.460 -0.440 0.000 0.972 465 Y HN 0.273 nan 8.280 nan 0.000 0.504 466 Y N 0.356 120.671 120.300 0.026 0.000 2.200 466 Y HA -0.172 4.466 4.550 0.145 0.000 0.290 466 Y C 2.752 178.770 175.900 0.198 0.000 1.137 466 Y CA 1.602 59.749 58.100 0.079 0.000 1.163 466 Y CB -0.694 37.967 38.460 0.335 0.000 0.988 466 Y HN 0.231 nan 8.280 nan 0.000 0.518 467 E N -0.262 120.151 120.200 0.355 0.000 2.070 467 E HA -0.261 4.182 4.350 0.154 0.000 0.197 467 E C 1.535 178.315 176.600 0.299 0.000 1.004 467 E CA 1.582 58.184 56.400 0.337 0.000 0.805 467 E CB -0.295 29.526 29.700 0.202 0.000 0.744 467 E HN 0.488 nan 8.360 nan 0.000 0.451 468 Y N 0.422 120.719 120.300 -0.005 0.000 2.516 468 Y HA 0.010 4.640 4.550 0.134 0.000 0.291 468 Y C 2.014 177.874 175.900 -0.067 0.000 1.131 468 Y CA 0.351 58.441 58.100 -0.016 0.000 1.281 468 Y CB -0.099 38.373 38.460 0.021 0.000 1.013 468 Y HN 0.091 nan 8.280 nan 0.000 0.554 469 L N -1.254 119.967 121.223 -0.003 0.000 1.994 469 L HA -0.243 4.189 4.340 0.154 0.000 0.208 469 L C 2.351 179.179 176.870 -0.069 0.000 1.071 469 L CA 1.127 55.934 54.840 -0.055 0.000 0.745 469 L CB -0.733 41.283 42.059 -0.071 0.000 0.892 469 L HN 0.208 nan 8.230 nan 0.000 0.431 470 L N -0.074 121.021 121.223 -0.213 0.000 2.027 470 L HA -0.194 4.239 4.340 0.154 0.000 0.206 470 L C 2.494 179.309 176.870 -0.091 0.000 1.074 470 L CA 1.833 56.462 54.840 -0.352 0.000 0.745 470 L CB -0.453 41.154 42.059 -0.753 0.000 0.898 470 L HN 0.071 nan 8.230 nan 0.000 0.433 471 K N -1.010 119.331 120.400 -0.099 0.000 2.097 471 K HA -0.156 4.257 4.320 0.154 0.000 0.205 471 K C 2.108 178.577 176.600 -0.217 0.000 1.050 471 K CA 1.526 57.727 56.287 -0.144 0.000 0.938 471 K CB -0.153 32.245 32.500 -0.170 0.000 0.718 471 K HN 0.503 nan 8.250 nan 0.000 0.442 472 Q N -0.412 119.275 119.800 -0.187 0.000 2.084 472 Q HA -0.206 4.227 4.340 0.154 0.000 0.202 472 Q C 1.839 177.745 176.000 -0.158 0.000 0.978 472 Q CA 1.548 57.230 55.803 -0.202 0.000 0.844 472 Q CB -0.202 28.477 28.738 -0.099 0.000 0.898 472 Q HN 0.423 nan 8.270 nan 0.000 0.426 473 W N 1.421 122.581 121.300 -0.234 0.000 2.335 473 W HA -0.200 4.548 4.660 0.148 0.000 0.311 473 W C 1.586 177.952 176.519 -0.255 0.000 1.213 473 W CA 1.456 58.678 57.345 -0.206 0.000 1.274 473 W CB -0.271 29.088 29.460 -0.169 0.000 1.148 473 W HN 0.020 nan 8.180 nan 0.000 0.498 474 I N 0.332 120.703 120.570 -0.331 0.000 2.179 474 I HA -0.374 3.889 4.170 0.154 0.000 0.242 474 I C 2.742 178.534 176.117 -0.541 0.000 1.088 474 I CA 2.030 62.972 61.300 -0.596 0.000 1.357 474 I CB -0.980 36.709 38.000 -0.518 0.000 1.051 474 I HN 0.128 nan 8.210 nan 0.000 0.409 475 Q N 1.081 120.578 119.800 -0.506 0.000 2.112 475 Q HA -0.207 4.226 4.340 0.154 0.000 0.206 475 Q C 1.967 177.445 176.000 -0.870 0.000 0.987 475 Q CA 1.946 57.326 55.803 -0.704 0.000 0.858 475 Q CB -0.328 27.933 28.738 -0.796 0.000 0.905 475 Q HN 0.571 nan 8.270 nan 0.000 0.420 476 G N -1.049 107.341 108.800 -0.684 0.000 3.124 476 G HA2 0.215 4.268 3.960 0.154 0.000 0.212 476 G HA3 0.215 4.268 3.960 0.154 0.000 0.212 476 G C 0.735 175.508 174.900 -0.210 0.000 1.181 476 G CA 0.286 45.145 45.100 -0.403 0.000 0.803 476 G HN 0.621 nan 8.290 nan 0.000 0.529 477 G N 0.624 109.226 108.800 -0.329 0.000 2.160 477 G HA2 -0.268 3.784 3.960 0.154 0.000 0.244 477 G HA3 -0.268 3.784 3.960 0.154 0.000 0.244 477 G C 0.577 175.233 174.900 -0.408 0.000 1.022 477 G CA 0.283 45.214 45.100 -0.282 0.000 0.741 477 G HN 0.768 nan 8.290 nan 0.000 0.508 478 K N -2.190 117.760 120.400 -0.751 0.000 3.160 478 K HA -0.235 4.178 4.320 0.154 0.000 0.280 478 K C 1.321 177.728 176.600 -0.321 0.000 1.154 478 K CA 1.509 57.136 56.287 -1.100 0.000 0.822 478 K CB -0.775 31.100 32.500 -1.042 0.000 1.239 478 K HN 0.485 nan 8.250 nan 0.000 0.489 479 Q N 0.212 119.908 119.800 -0.173 0.000 2.378 479 Q HA 0.048 4.480 4.340 0.154 0.000 0.216 479 Q C -0.187 175.871 176.000 0.097 0.000 0.892 479 Q CA 0.661 56.469 55.803 0.007 0.000 0.931 479 Q CB 0.523 29.258 28.738 -0.004 0.000 1.086 479 Q HN 0.442 nan 8.270 nan 0.000 0.528 480 E N 1.641 121.924 120.200 0.138 0.000 1.932 480 E HA 0.045 4.488 4.350 0.154 0.000 0.259 480 E C 0.818 177.564 176.600 0.243 0.000 1.099 480 E CA -0.027 56.468 56.400 0.158 0.000 0.970 480 E CB 0.490 30.257 29.700 0.111 0.000 1.143 480 E HN 0.197 nan 8.360 nan 0.000 0.441 481 T N -0.333 114.320 114.554 0.166 0.000 2.881 481 T HA -0.250 4.193 4.350 0.154 0.000 0.270 481 T C 1.619 176.334 174.700 0.025 0.000 1.068 481 T CA 0.973 63.144 62.100 0.119 0.000 1.131 481 T CB 0.004 68.924 68.868 0.087 0.000 0.871 481 T HN 0.296 nan 8.240 nan 0.000 0.479 482 Q N 0.750 120.542 119.800 -0.013 0.000 2.135 482 Q HA 0.020 4.452 4.340 0.154 0.000 0.204 482 Q C 2.392 178.379 176.000 -0.021 0.000 0.981 482 Q CA 1.368 57.119 55.803 -0.087 0.000 0.856 482 Q CB -0.538 27.961 28.738 -0.398 0.000 0.902 482 Q HN 0.538 nan 8.270 nan 0.000 0.425 483 L N 0.012 121.234 121.223 -0.000 0.000 2.017 483 L HA -0.219 4.214 4.340 0.154 0.000 0.208 483 L C 2.379 179.218 176.870 -0.052 0.000 1.073 483 L CA 0.683 55.536 54.840 0.021 0.000 0.745 483 L CB -0.493 41.614 42.059 0.080 0.000 0.894 483 L HN 0.250 nan 8.230 nan 0.000 0.432 484 L N 0.041 121.118 121.223 -0.244 0.000 2.012 484 L HA -0.230 4.202 4.340 0.154 0.000 0.210 484 L C 2.422 179.194 176.870 -0.163 0.000 1.073 484 L CA 1.815 56.357 54.840 -0.496 0.000 0.748 484 L CB -0.462 41.002 42.059 -0.993 0.000 0.891 484 L HN 0.208 nan 8.230 nan 0.000 0.431 485 E N -0.568 119.585 120.200 -0.078 0.000 2.058 485 E HA -0.244 4.198 4.350 0.154 0.000 0.194 485 E C 1.794 178.434 176.600 0.068 0.000 0.997 485 E CA 1.505 57.910 56.400 0.007 0.000 0.801 485 E CB -0.170 29.565 29.700 0.058 0.000 0.746 485 E HN 0.560 nan 8.360 nan 0.000 0.450 486 D N -0.409 120.064 120.400 0.121 0.000 2.178 486 D HA -0.149 4.584 4.640 0.154 0.000 0.202 486 D C 1.616 178.016 176.300 0.167 0.000 0.974 486 D CA 0.750 54.853 54.000 0.171 0.000 0.841 486 D CB -0.255 40.687 40.800 0.237 0.000 0.953 486 D HN 0.207 nan 8.370 nan 0.000 0.478 487 Y N 1.438 121.743 120.300 0.008 0.000 2.133 487 Y HA -0.191 4.450 4.550 0.152 0.000 0.287 487 Y C 2.184 178.111 175.900 0.045 0.000 1.134 487 Y CA 1.115 59.229 58.100 0.023 0.000 1.133 487 Y CB -0.434 37.998 38.460 -0.046 0.000 0.987 487 Y HN -0.214 nan 8.280 nan 0.000 0.502 488 V N 0.947 120.858 119.914 -0.005 0.000 2.332 488 V HA -0.319 3.894 4.120 0.154 0.000 0.248 488 V C 2.399 178.450 176.094 -0.072 0.000 1.055 488 V CA 2.325 64.592 62.300 -0.056 0.000 1.038 488 V CB -0.721 31.093 31.823 -0.016 0.000 0.651 488 V HN 0.516 nan 8.190 nan 0.000 0.450 489 E N 0.161 120.349 120.200 -0.021 0.000 2.058 489 E HA -0.249 4.194 4.350 0.154 0.000 0.194 489 E C 2.265 178.849 176.600 -0.026 0.000 0.997 489 E CA 1.464 57.860 56.400 -0.007 0.000 0.801 489 E CB -0.231 29.492 29.700 0.038 0.000 0.746 489 E HN 0.564 nan 8.360 nan 0.000 0.450 490 A N 1.254 124.074 122.820 0.000 0.000 1.908 490 A HA -0.177 4.236 4.320 0.154 0.000 0.218 490 A C 2.095 179.569 177.584 -0.182 0.000 1.181 490 A CA 1.357 53.403 52.037 0.015 0.000 0.627 490 A CB -0.498 18.655 19.000 0.255 0.000 0.818 490 A HN 0.323 nan 8.150 nan 0.000 0.445 491 I N 0.187 120.562 120.570 -0.326 0.000 2.286 491 I HA -0.154 4.109 4.170 0.154 0.000 0.248 491 I C 2.274 178.226 176.117 -0.275 0.000 1.115 491 I CA 1.175 62.223 61.300 -0.420 0.000 1.392 491 I CB -1.500 36.084 38.000 -0.693 0.000 1.065 491 I HN 0.313 nan 8.210 nan 0.000 0.418 492 E N 0.949 121.042 120.200 -0.178 0.000 2.077 492 E HA -0.138 4.305 4.350 0.154 0.000 0.193 492 E C 2.343 178.858 176.600 -0.141 0.000 0.989 492 E CA 1.304 57.624 56.400 -0.134 0.000 0.800 492 E CB -0.642 29.008 29.700 -0.084 0.000 0.746 492 E HN 0.507 nan 8.360 nan 0.000 0.452 493 G N 1.067 109.806 108.800 -0.102 0.000 2.440 493 G HA2 -0.237 3.816 3.960 0.154 0.000 0.218 493 G HA3 -0.237 3.816 3.960 0.154 0.000 0.218 493 G C 1.864 176.723 174.900 -0.068 0.000 1.154 493 G CA 1.099 46.178 45.100 -0.036 0.000 0.767 493 G HN 0.206 nan 8.290 nan 0.000 0.552 494 V N 0.726 120.547 119.914 -0.156 0.000 2.287 494 V HA -0.229 3.984 4.120 0.154 0.000 0.248 494 V C 2.943 178.924 176.094 -0.187 0.000 1.053 494 V CA 2.197 64.388 62.300 -0.182 0.000 1.027 494 V CB -0.507 31.157 31.823 -0.265 0.000 0.646 494 V HN 0.332 nan 8.190 nan 0.000 0.447 495 R N -0.450 119.923 120.500 -0.212 0.000 2.096 495 R HA -0.144 4.288 4.340 0.154 0.000 0.235 495 R C 2.374 178.531 176.300 -0.239 0.000 1.127 495 R CA 1.957 57.928 56.100 -0.214 0.000 0.968 495 R CB -0.634 29.553 30.300 -0.187 0.000 0.861 495 R HN 0.523 nan 8.270 nan 0.000 0.440 496 T N -0.480 113.896 114.554 -0.296 0.000 2.851 496 T HA -0.045 4.398 4.350 0.154 0.000 0.262 496 T C 1.319 175.706 174.700 -0.522 0.000 1.043 496 T CA 0.975 62.799 62.100 -0.460 0.000 1.140 496 T CB -0.016 68.454 68.868 -0.665 0.000 0.872 496 T HN 0.377 nan 8.240 nan 0.000 0.446 497 H N -0.638 118.359 119.070 -0.123 0.000 2.788 497 H HA 0.385 5.033 4.556 0.153 0.000 0.262 497 H C 1.636 176.952 175.328 -0.020 0.000 0.968 497 H CA 0.392 56.391 56.048 -0.080 0.000 1.218 497 H CB 0.587 30.294 29.762 -0.091 0.000 1.443 497 H HN 0.259 nan 8.280 nan 0.000 0.478 498 L N 0.770 122.021 121.223 0.046 0.000 2.701 498 L HA 0.255 4.688 4.340 0.154 0.000 0.238 498 L C 0.227 177.083 176.870 -0.024 0.000 1.106 498 L CA 0.176 55.090 54.840 0.124 0.000 0.898 498 L CB 0.779 42.863 42.059 0.042 0.000 1.188 498 L HN -0.064 nan 8.230 nan 0.000 0.508 499 L N 1.596 122.677 121.223 -0.237 0.000 2.276 499 L HA 0.404 4.836 4.340 0.154 0.000 0.286 499 L C -0.033 176.442 176.870 -0.658 0.000 1.061 499 L CA -0.188 54.386 54.840 -0.443 0.000 0.807 499 L CB 0.778 42.602 42.059 -0.393 0.000 1.177 499 L HN 0.136 nan 8.230 nan 0.000 0.429 500 R N 1.269 121.163 120.500 -1.010 0.000 2.885 500 R HA 0.565 4.998 4.340 0.154 0.000 0.260 500 R C -1.231 174.411 176.300 -1.098 0.000 1.107 500 R CA -1.179 54.307 56.100 -1.024 0.000 0.978 500 R CB 1.629 31.329 30.300 -1.000 0.000 1.227 500 R HN 0.515 nan 8.270 nan 0.000 0.473 501 H N -0.766 118.127 119.070 -0.296 0.000 2.538 501 H HA 0.331 4.980 4.556 0.155 0.000 0.353 501 H C 0.029 175.452 175.328 0.158 0.000 1.109 501 H CA -0.482 55.531 56.048 -0.058 0.000 1.192 501 H CB 1.792 31.499 29.762 -0.091 0.000 1.555 501 H HN 0.634 nan 8.280 nan 0.000 0.518 502 S N 2.357 118.244 115.700 0.312 0.000 2.614 502 S HA 0.306 4.869 4.470 0.154 0.000 0.265 502 S C -0.084 174.595 174.600 0.132 0.000 1.303 502 S CA -0.888 57.439 58.200 0.212 0.000 1.000 502 S CB 1.131 64.416 63.200 0.142 0.000 0.935 502 S HN 0.573 nan 8.310 nan 0.000 0.551 503 E N 1.138 121.403 120.200 0.108 0.000 2.212 503 E HA 0.371 4.813 4.350 0.154 0.000 0.268 503 E C -1.995 174.650 176.600 0.076 0.000 0.902 503 E CA -2.317 54.127 56.400 0.073 0.000 0.779 503 E CB 1.909 31.645 29.700 0.060 0.000 1.172 503 E HN 0.513 nan 8.360 nan 0.000 0.409 504 P HA 0.115 nan 4.420 nan 0.000 0.251 504 P C 0.590 177.915 177.300 0.042 0.000 1.223 504 P CA 0.234 63.362 63.100 0.046 0.000 0.796 504 P CB 0.595 32.316 31.700 0.035 0.000 1.068 505 S N 0.422 116.154 115.700 0.054 0.000 2.575 505 S HA 0.085 4.647 4.470 0.154 0.000 0.215 505 S C 0.544 175.174 174.600 0.051 0.000 0.966 505 S CA -0.047 58.183 58.200 0.049 0.000 0.911 505 S CB -0.434 62.799 63.200 0.054 0.000 0.780 505 S HN 0.047 nan 8.310 nan 0.000 0.514 506 K N 0.861 121.297 120.400 0.061 0.000 3.117 506 K HA -0.152 4.261 4.320 0.154 0.000 0.269 506 K C -0.563 176.115 176.600 0.129 0.000 1.098 506 K CA 0.340 56.666 56.287 0.065 0.000 0.785 506 K CB -2.581 29.894 32.500 -0.040 0.000 1.242 506 K HN 0.411 nan 8.250 nan 0.000 0.491 507 L N 1.289 122.587 121.223 0.125 0.000 2.416 507 L HA 0.064 4.496 4.340 0.154 0.000 0.272 507 L C 1.026 177.959 176.870 0.104 0.000 1.161 507 L CA 0.190 55.090 54.840 0.100 0.000 0.845 507 L CB 0.408 42.492 42.059 0.042 0.000 1.119 507 L HN 0.001 nan 8.230 nan 0.000 0.464 508 T N 4.393 118.989 114.554 0.070 0.000 2.814 508 T HA 0.389 4.832 4.350 0.154 0.000 0.297 508 T C -0.353 174.245 174.700 -0.170 0.000 0.956 508 T CA -0.007 62.009 62.100 -0.139 0.000 1.123 508 T CB -0.040 68.767 68.868 -0.102 0.000 0.902 508 T HN 0.386 nan 8.240 nan 0.000 0.528 509 F N 0.832 120.529 119.950 -0.422 0.000 2.629 509 F HA 0.825 5.442 4.527 0.151 0.000 0.316 509 F C -1.386 174.281 175.800 -0.221 0.000 1.081 509 F CA -1.587 56.165 58.000 -0.414 0.000 0.954 509 F CB 1.035 39.495 39.000 -0.899 0.000 1.337 509 F HN 0.187 nan 8.300 nan 0.000 0.474 510 V N 2.135 122.061 119.914 0.020 0.000 2.357 510 V HA 0.732 4.945 4.120 0.154 0.000 0.284 510 V C 0.421 176.628 176.094 0.188 0.000 1.018 510 V CA -0.122 62.171 62.300 -0.011 0.000 0.841 510 V CB 0.579 32.379 31.823 -0.038 0.000 0.991 510 V HN 1.173 nan 8.190 nan 0.000 0.437 511 G N 3.757 112.658 108.800 0.169 0.000 2.642 511 G HA2 0.683 4.736 3.960 0.154 0.000 0.291 511 G HA3 0.683 4.736 3.960 0.154 0.000 0.291 511 G C -0.703 174.089 174.900 -0.179 0.000 1.345 511 G CA -0.522 44.561 45.100 -0.028 0.000 1.043 511 G HN 0.617 nan 8.290 nan 0.000 0.528 512 E N -1.386 118.584 120.200 -0.384 0.000 2.235 512 E HA 0.550 4.993 4.350 0.154 0.000 0.265 512 E C -1.516 174.959 176.600 -0.208 0.000 0.940 512 E CA -0.687 55.595 56.400 -0.197 0.000 0.819 512 E CB 2.635 32.250 29.700 -0.141 0.000 1.206 512 E HN 0.138 nan 8.360 nan 0.000 0.409 513 L N 1.198 122.408 121.223 -0.021 0.000 2.385 513 L HA 0.634 5.067 4.340 0.154 0.000 0.273 513 L C -1.595 175.278 176.870 0.006 0.000 0.990 513 L CA -0.404 54.470 54.840 0.056 0.000 0.821 513 L CB 1.843 44.005 42.059 0.172 0.000 1.279 513 L HN 0.649 nan 8.230 nan 0.000 0.412 514 A N 3.039 125.842 122.820 -0.028 0.000 2.457 514 A HA 0.572 4.985 4.320 0.154 0.000 0.283 514 A C -0.527 176.992 177.584 -0.107 0.000 1.166 514 A CA -0.374 51.554 52.037 -0.182 0.000 0.740 514 A CB 0.091 19.028 19.000 -0.104 0.000 1.181 514 A HN 0.902 nan 8.150 nan 0.000 0.446 515 H N 1.456 120.561 119.070 0.058 0.000 2.713 515 H HA -0.253 4.397 4.556 0.156 0.000 0.311 515 H C 1.446 176.820 175.328 0.077 0.000 1.175 515 H CA 1.674 57.759 56.048 0.061 0.000 1.143 515 H CB -1.463 28.320 29.762 0.034 0.000 1.434 515 H HN 2.245 nan 8.280 nan 0.000 0.418 516 G N -1.979 106.905 108.800 0.139 0.000 2.205 516 G HA2 -0.276 3.777 3.960 0.154 0.000 0.261 516 G HA3 -0.276 3.777 3.960 0.154 0.000 0.261 516 G C 0.474 175.463 174.900 0.148 0.000 0.980 516 G CA 0.977 46.155 45.100 0.130 0.000 0.632 516 G HN 1.019 nan 8.290 nan 0.000 0.533 517 R N -0.345 120.244 120.500 0.148 0.000 2.254 517 R HA 0.724 5.157 4.340 0.154 0.000 0.318 517 R C -0.220 176.189 176.300 0.182 0.000 1.031 517 R CA -0.125 56.072 56.100 0.163 0.000 0.905 517 R CB 0.387 30.770 30.300 0.137 0.000 1.050 517 R HN 0.970 nan 8.270 nan 0.000 0.456 518 F N 2.225 122.226 119.950 0.085 0.000 2.412 518 F HA 0.494 5.114 4.527 0.155 0.000 0.348 518 F C 0.635 176.503 175.800 0.113 0.000 1.102 518 F CA 0.210 58.263 58.000 0.088 0.000 1.196 518 F CB 1.752 40.797 39.000 0.076 0.000 1.144 518 F HN 0.528 nan 8.300 nan 0.000 0.541 519 S N 4.401 119.712 115.700 -0.649 0.000 2.502 519 S HA 0.681 5.243 4.470 0.154 0.000 0.304 519 S C -0.105 174.162 174.600 -0.554 0.000 1.097 519 S CA -0.404 57.582 58.200 -0.356 0.000 1.045 519 S CB 1.298 64.396 63.200 -0.170 0.000 1.019 519 S HN 0.947 nan 8.310 nan 0.000 0.481 520 A N 4.468 127.272 122.820 -0.026 0.000 2.648 520 A HA 0.293 4.706 4.320 0.154 0.000 0.269 520 A C 0.546 178.150 177.584 0.034 0.000 1.392 520 A CA -0.217 51.975 52.037 0.259 0.000 1.019 520 A CB -0.500 18.769 19.000 0.449 0.000 1.009 520 A HN 0.678 nan 8.150 nan 0.000 0.565 521 K N 0.443 120.748 120.400 -0.159 0.000 2.183 521 K HA 0.608 5.021 4.320 0.154 0.000 0.274 521 K C -0.923 175.573 176.600 -0.174 0.000 1.009 521 K CA -0.456 55.557 56.287 -0.456 0.000 0.888 521 K CB 0.684 32.932 32.500 -0.419 0.000 1.078 521 K HN 0.403 nan 8.250 nan 0.000 0.459 522 M N 4.694 124.203 119.600 -0.151 0.000 2.124 522 M HA 0.215 4.787 4.480 0.154 0.000 0.280 522 M C -1.483 174.814 176.300 -0.007 0.000 0.954 522 M CA -0.696 54.621 55.300 0.029 0.000 0.958 522 M CB 1.349 34.096 32.600 0.245 0.000 1.611 522 M HN 0.604 nan 8.290 nan 0.000 0.449 523 D N 2.914 123.323 120.400 0.015 0.000 2.423 523 D HA -0.032 4.701 4.640 0.154 0.000 0.238 523 D C 1.042 177.401 176.300 0.097 0.000 1.142 523 D CA 0.250 54.279 54.000 0.047 0.000 0.884 523 D CB 0.730 41.567 40.800 0.061 0.000 1.199 523 D HN 0.651 nan 8.370 nan 0.000 0.438 524 H N 2.051 121.138 119.070 0.029 0.000 2.426 524 H HA -0.134 4.507 4.556 0.143 0.000 0.298 524 H C 1.866 177.254 175.328 0.100 0.000 1.107 524 H CA 1.093 57.176 56.048 0.059 0.000 1.298 524 H CB 0.183 29.973 29.762 0.046 0.000 1.377 524 H HN 0.363 nan 8.280 nan 0.000 0.519 525 L N 0.206 121.494 121.223 0.108 0.000 2.129 525 L HA -0.203 4.230 4.340 0.154 0.000 0.212 525 L C 2.758 179.741 176.870 0.188 0.000 1.087 525 L CA 0.908 55.815 54.840 0.111 0.000 0.757 525 L CB -0.340 41.787 42.059 0.113 0.000 0.896 525 L HN 0.128 nan 8.230 nan 0.000 0.434 526 V N -1.499 118.502 119.914 0.146 0.000 2.720 526 V HA -0.277 3.936 4.120 0.154 0.000 0.256 526 V C 2.292 178.378 176.094 -0.013 0.000 1.082 526 V CA 1.362 63.756 62.300 0.157 0.000 1.101 526 V CB -0.749 31.122 31.823 0.080 0.000 0.693 526 V HN 0.587 nan 8.190 nan 0.000 0.479 527 c N 0.988 119.540 118.600 -0.080 0.000 2.485 527 c HA -0.093 4.569 4.570 0.154 0.000 0.283 527 c C 2.551 176.586 174.090 -0.092 0.000 1.478 527 c CA 0.541 56.781 56.329 -0.149 0.000 1.741 527 c CB -2.052 40.288 42.510 -0.283 0.000 1.675 527 c HN 0.821 nan 8.230 nan 0.000 0.573 528 F N 0.582 120.499 119.950 -0.054 0.000 2.269 528 F HA -0.093 4.531 4.527 0.162 0.000 0.301 528 F C 1.828 177.631 175.800 0.004 0.000 1.082 528 F CA 1.097 59.097 58.000 0.000 0.000 1.360 528 F CB -0.740 38.287 39.000 0.046 0.000 1.041 528 F HN 0.159 nan 8.300 nan 0.000 0.512 529 L N 2.116 122.614 121.223 -1.208 0.000 2.027 529 L HA 0.032 4.465 4.340 0.154 0.000 0.206 529 L C -0.561 176.030 176.870 -0.464 0.000 1.074 529 L CA 1.751 55.888 54.840 -1.172 0.000 0.745 529 L CB -1.954 39.530 42.059 -0.959 0.000 0.898 529 L HN -0.032 nan 8.230 nan 0.000 0.433 530 P HA -0.152 nan 4.420 nan 0.000 0.216 530 P C 1.672 178.893 177.300 -0.132 0.000 1.153 530 P CA 2.124 65.127 63.100 -0.162 0.000 0.858 530 P CB -0.462 31.181 31.700 -0.094 0.000 0.789 531 G N -0.913 107.825 108.800 -0.104 0.000 2.418 531 G HA2 -0.219 3.833 3.960 0.154 0.000 0.217 531 G HA3 -0.219 3.833 3.960 0.154 0.000 0.217 531 G C 1.608 176.311 174.900 -0.328 0.000 1.158 531 G CA 1.430 46.487 45.100 -0.071 0.000 0.771 531 G HN 0.191 nan 8.290 nan 0.000 0.545 532 T N 1.258 115.687 114.554 -0.208 0.000 2.746 532 T HA -0.020 4.423 4.350 0.154 0.000 0.267 532 T C 2.451 177.139 174.700 -0.020 0.000 1.039 532 T CA 0.848 62.880 62.100 -0.113 0.000 1.142 532 T CB -0.203 68.760 68.868 0.158 0.000 0.866 532 T HN 0.142 nan 8.240 nan 0.000 0.444 533 L N 0.687 121.902 121.223 -0.015 0.000 2.012 533 L HA -0.142 4.291 4.340 0.154 0.000 0.210 533 L C 3.013 179.930 176.870 0.079 0.000 1.073 533 L CA 1.426 56.307 54.840 0.068 0.000 0.748 533 L CB -0.640 41.390 42.059 -0.049 0.000 0.891 533 L HN 0.240 nan 8.230 nan 0.000 0.431 534 A N -0.207 122.607 122.820 -0.010 0.000 1.902 534 A HA -0.217 4.195 4.320 0.154 0.000 0.217 534 A C 2.197 179.802 177.584 0.034 0.000 1.181 534 A CA 1.602 53.642 52.037 0.004 0.000 0.623 534 A CB -0.709 18.267 19.000 -0.041 0.000 0.818 534 A HN 0.328 nan 8.150 nan 0.000 0.443 535 L N 0.320 121.506 121.223 -0.061 0.000 2.013 535 L HA -0.100 4.333 4.340 0.154 0.000 0.212 535 L C 2.371 179.374 176.870 0.221 0.000 1.073 535 L CA 2.528 57.381 54.840 0.022 0.000 0.753 535 L CB -1.124 40.790 42.059 -0.242 0.000 0.890 535 L HN 0.300 nan 8.230 nan 0.000 0.432 536 G N -1.194 107.709 108.800 0.171 0.000 2.418 536 G HA2 -0.205 3.848 3.960 0.154 0.000 0.217 536 G HA3 -0.205 3.848 3.960 0.154 0.000 0.217 536 G C 1.539 176.573 174.900 0.224 0.000 1.158 536 G CA 1.080 46.320 45.100 0.233 0.000 0.771 536 G HN 0.354 nan 8.290 nan 0.000 0.545 537 V N -0.041 119.974 119.914 0.169 0.000 2.343 537 V HA -0.223 3.990 4.120 0.154 0.000 0.247 537 V C 2.298 178.439 176.094 0.079 0.000 1.051 537 V CA 1.796 64.155 62.300 0.099 0.000 1.036 537 V CB -0.746 31.127 31.823 0.084 0.000 0.654 537 V HN 0.487 nan 8.190 nan 0.000 0.451 538 Y N 0.711 121.000 120.300 -0.019 0.000 2.193 538 Y HA -0.265 4.379 4.550 0.156 0.000 0.285 538 Y C 2.420 178.204 175.900 -0.192 0.000 1.166 538 Y CA 1.998 60.020 58.100 -0.132 0.000 1.181 538 Y CB -0.270 38.065 38.460 -0.210 0.000 0.976 538 Y HN 0.387 nan 8.280 nan 0.000 0.520 539 H N -0.997 118.090 119.070 0.027 0.000 2.526 539 H HA 0.266 4.913 4.556 0.152 0.000 0.274 539 H C 1.661 177.041 175.328 0.087 0.000 0.999 539 H CA 0.727 56.786 56.048 0.019 0.000 1.157 539 H CB 0.093 29.970 29.762 0.192 0.000 1.407 539 H HN 0.533 nan 8.280 nan 0.000 0.568 540 G N 0.291 109.150 108.800 0.098 0.000 2.192 540 G HA2 -0.197 3.855 3.960 0.154 0.000 0.193 540 G HA3 -0.197 3.855 3.960 0.154 0.000 0.193 540 G C 0.175 175.092 174.900 0.029 0.000 0.999 540 G CA -0.419 44.720 45.100 0.065 0.000 0.659 540 G HN 0.112 nan 8.290 nan 0.000 0.503 541 L N 1.234 122.469 121.223 0.019 0.000 2.473 541 L HA 0.324 4.756 4.340 0.154 0.000 0.268 541 L C -1.303 175.450 176.870 -0.195 0.000 1.215 541 L CA -0.768 53.990 54.840 -0.136 0.000 0.823 541 L CB -0.322 41.663 42.059 -0.122 0.000 1.099 541 L HN -0.019 nan 8.230 nan 0.000 0.483 542 P HA 0.053 nan 4.420 nan 0.000 0.269 542 P C 0.175 177.409 177.300 -0.111 0.000 1.215 542 P CA -0.177 62.800 63.100 -0.204 0.000 0.780 542 P CB 0.490 32.057 31.700 -0.222 0.000 0.898 543 A N 1.983 124.777 122.820 -0.044 0.000 2.024 543 A HA -0.192 4.221 4.320 0.154 0.000 0.220 543 A C 2.143 179.747 177.584 0.033 0.000 1.164 543 A CA 2.132 54.168 52.037 -0.001 0.000 0.643 543 A CB -1.719 17.279 19.000 -0.004 0.000 0.806 543 A HN 0.639 nan 8.150 nan 0.000 0.451 544 S N -0.480 115.244 115.700 0.039 0.000 2.400 544 S HA -0.272 4.290 4.470 0.154 0.000 0.232 544 S C 1.724 176.409 174.600 0.142 0.000 1.025 544 S CA 1.496 59.741 58.200 0.075 0.000 0.993 544 S CB -1.090 62.155 63.200 0.075 0.000 0.808 544 S HN 0.791 nan 8.310 nan 0.000 0.478 545 H N -0.274 118.778 119.070 -0.031 0.000 2.423 545 H HA 0.036 4.684 4.556 0.154 0.000 0.297 545 H C 2.149 177.464 175.328 -0.021 0.000 1.075 545 H CA 1.512 57.541 56.048 -0.031 0.000 1.342 545 H CB -0.130 29.632 29.762 -0.001 0.000 1.395 545 H HN 0.433 nan 8.280 nan 0.000 0.530 546 M N 1.157 120.829 119.600 0.120 0.000 2.200 546 M HA -0.119 4.453 4.480 0.154 0.000 0.265 546 M C 2.079 178.404 176.300 0.043 0.000 1.066 546 M CA 1.273 56.610 55.300 0.063 0.000 1.127 546 M CB 0.008 32.639 32.600 0.050 0.000 1.379 546 M HN -0.068 nan 8.290 nan 0.000 0.420 547 E N 0.199 120.424 120.200 0.040 0.000 2.058 547 E HA -0.200 4.242 4.350 0.154 0.000 0.194 547 E C 2.045 178.655 176.600 0.017 0.000 0.997 547 E CA 1.541 57.959 56.400 0.030 0.000 0.801 547 E CB -1.315 28.398 29.700 0.022 0.000 0.746 547 E HN 0.654 nan 8.360 nan 0.000 0.450 548 L N 0.629 121.847 121.223 -0.009 0.000 2.056 548 L HA 0.027 4.459 4.340 0.154 0.000 0.207 548 L C 2.366 179.208 176.870 -0.047 0.000 1.078 548 L CA 2.154 56.963 54.840 -0.051 0.000 0.749 548 L CB -1.080 40.910 42.059 -0.115 0.000 0.901 548 L HN 0.217 nan 8.230 nan 0.000 0.433 549 A N -0.990 121.808 122.820 -0.037 0.000 1.892 549 A HA -0.286 4.127 4.320 0.154 0.000 0.218 549 A C 2.192 179.775 177.584 -0.002 0.000 1.188 549 A CA 2.070 54.082 52.037 -0.042 0.000 0.631 549 A CB -0.625 18.354 19.000 -0.035 0.000 0.822 549 A HN 0.678 nan 8.150 nan 0.000 0.447 550 Q N -0.808 119.017 119.800 0.041 0.000 2.119 550 Q HA -0.175 4.257 4.340 0.154 0.000 0.201 550 Q C 2.009 178.099 176.000 0.150 0.000 0.972 550 Q CA 1.453 57.327 55.803 0.119 0.000 0.847 550 Q CB -0.178 28.647 28.738 0.144 0.000 0.903 550 Q HN 0.789 nan 8.270 nan 0.000 0.433 551 E N 0.798 121.054 120.200 0.093 0.000 2.051 551 E HA -0.159 4.284 4.350 0.154 0.000 0.192 551 E C 2.054 178.704 176.600 0.084 0.000 0.991 551 E CA 0.890 57.345 56.400 0.091 0.000 0.799 551 E CB -0.067 29.663 29.700 0.049 0.000 0.748 551 E HN 0.283 nan 8.360 nan 0.000 0.449 552 L N 0.126 121.368 121.223 0.032 0.000 2.141 552 L HA -0.157 4.275 4.340 0.154 0.000 0.209 552 L C 2.537 179.455 176.870 0.080 0.000 1.094 552 L CA 0.530 55.379 54.840 0.015 0.000 0.763 552 L CB -0.214 41.808 42.059 -0.062 0.000 0.908 552 L HN 0.233 nan 8.230 nan 0.000 0.437 553 M N 0.133 119.807 119.600 0.123 0.000 2.117 553 M HA -0.187 4.385 4.480 0.154 0.000 0.262 553 M C 2.074 178.606 176.300 0.387 0.000 1.065 553 M CA 1.766 57.200 55.300 0.223 0.000 1.114 553 M CB -0.238 32.475 32.600 0.189 0.000 1.361 553 M HN 0.108 nan 8.290 nan 0.000 0.408 554 E N -1.169 119.270 120.200 0.397 0.000 2.058 554 E HA -0.197 4.246 4.350 0.154 0.000 0.194 554 E C 1.869 178.591 176.600 0.203 0.000 0.997 554 E CA 1.933 58.543 56.400 0.350 0.000 0.801 554 E CB -0.347 29.536 29.700 0.305 0.000 0.746 554 E HN 0.541 nan 8.360 nan 0.000 0.450 555 T N 0.679 115.329 114.554 0.160 0.000 2.684 555 T HA -0.189 4.253 4.350 0.154 0.000 0.267 555 T C 2.132 176.926 174.700 0.156 0.000 1.036 555 T CA 1.222 63.399 62.100 0.130 0.000 1.148 555 T CB -0.448 68.465 68.868 0.075 0.000 0.863 555 T HN 0.287 nan 8.240 nan 0.000 0.436 556 c N 0.477 119.175 118.600 0.162 0.000 2.425 556 c HA -0.042 4.621 4.570 0.154 0.000 0.277 556 c C 2.407 176.608 174.090 0.186 0.000 1.280 556 c CA 0.100 56.528 56.329 0.164 0.000 1.744 556 c CB -1.300 41.288 42.510 0.130 0.000 1.989 556 c HN 0.634 nan 8.230 nan 0.000 0.491 557 Y N 1.915 122.239 120.300 0.039 0.000 2.128 557 Y HA -0.227 4.414 4.550 0.151 0.000 0.284 557 Y C 2.516 178.329 175.900 -0.145 0.000 1.154 557 Y CA 1.799 59.835 58.100 -0.107 0.000 1.149 557 Y CB -0.717 37.462 38.460 -0.468 0.000 0.976 557 Y HN 0.308 nan 8.280 nan 0.000 0.505 558 Q N -0.131 119.512 119.800 -0.261 0.000 2.170 558 Q HA -0.183 4.250 4.340 0.154 0.000 0.203 558 Q C 2.384 178.278 176.000 -0.176 0.000 0.976 558 Q CA 1.828 57.447 55.803 -0.307 0.000 0.858 558 Q CB -0.481 28.192 28.738 -0.109 0.000 0.907 558 Q HN 0.627 nan 8.270 nan 0.000 0.433 559 M N 0.355 119.932 119.600 -0.039 0.000 2.202 559 M HA -0.188 4.385 4.480 0.154 0.000 0.262 559 M C 1.646 177.900 176.300 -0.076 0.000 1.063 559 M CA 1.119 56.405 55.300 -0.023 0.000 1.097 559 M CB -0.184 32.468 32.600 0.088 0.000 1.382 559 M HN 0.210 nan 8.290 nan 0.000 0.413 560 N N 0.382 119.023 118.700 -0.097 0.000 2.182 560 N HA -0.097 4.736 4.740 0.154 0.000 0.186 560 N C 1.714 177.091 175.510 -0.222 0.000 1.036 560 N CA 1.372 54.343 53.050 -0.133 0.000 0.850 560 N CB -0.285 38.162 38.487 -0.067 0.000 1.010 560 N HN 0.466 nan 8.380 nan 0.000 0.432 561 R N 1.361 121.633 120.500 -0.380 0.000 2.189 561 R HA 0.031 4.463 4.340 0.154 0.000 0.218 561 R C 1.527 177.666 176.300 -0.268 0.000 1.074 561 R CA 0.998 56.865 56.100 -0.388 0.000 0.991 561 R CB -0.328 29.558 30.300 -0.690 0.000 0.883 561 R HN 0.259 nan 8.270 nan 0.000 0.457 562 Q N 0.091 119.746 119.800 -0.241 0.000 2.472 562 Q HA 0.093 4.526 4.340 0.154 0.000 0.208 562 Q C 0.009 175.921 176.000 -0.146 0.000 0.958 562 Q CA 0.261 55.964 55.803 -0.167 0.000 0.932 562 Q CB 0.196 28.850 28.738 -0.140 0.000 1.007 562 Q HN 0.322 nan 8.270 nan 0.000 0.508 563 M N 0.016 119.521 119.600 -0.158 0.000 2.288 563 M HA 0.063 4.636 4.480 0.154 0.000 0.334 563 M C 0.849 177.053 176.300 -0.160 0.000 1.150 563 M CA 0.183 55.389 55.300 -0.156 0.000 1.118 563 M CB 0.866 33.366 32.600 -0.167 0.000 1.501 563 M HN -0.101 nan 8.290 nan 0.000 0.462 564 E N 0.859 120.957 120.200 -0.170 0.000 2.153 564 E HA -0.122 4.321 4.350 0.154 0.000 0.194 564 E C 1.620 178.059 176.600 -0.268 0.000 0.988 564 E CA 1.782 58.077 56.400 -0.174 0.000 0.811 564 E CB -0.135 29.465 29.700 -0.166 0.000 0.746 564 E HN 0.866 nan 8.360 nan 0.000 0.466 565 T N -3.747 110.559 114.554 -0.413 0.000 3.100 565 T HA 0.234 4.676 4.350 0.154 0.000 0.253 565 T C 1.611 176.184 174.700 -0.212 0.000 1.118 565 T CA 0.325 62.013 62.100 -0.686 0.000 1.058 565 T CB 0.239 68.578 68.868 -0.882 0.000 0.953 565 T HN 0.237 nan 8.240 nan 0.000 0.515 566 G N 1.239 109.944 108.800 -0.158 0.000 2.155 566 G HA2 -0.212 3.840 3.960 0.154 0.000 0.257 566 G HA3 -0.212 3.840 3.960 0.154 0.000 0.257 566 G C -0.140 174.666 174.900 -0.155 0.000 0.983 566 G CA 0.344 45.374 45.100 -0.116 0.000 0.676 566 G HN 0.638 nan 8.290 nan 0.000 0.528 567 L N 0.779 121.891 121.223 -0.184 0.000 2.341 567 L HA 0.624 5.057 4.340 0.154 0.000 0.278 567 L C 0.813 177.587 176.870 -0.160 0.000 1.005 567 L CA -0.790 53.928 54.840 -0.203 0.000 0.818 567 L CB 2.020 43.959 42.059 -0.200 0.000 1.259 567 L HN 0.163 nan 8.230 nan 0.000 0.418 568 S N 4.279 119.892 115.700 -0.145 0.000 2.562 568 S HA 0.290 4.853 4.470 0.154 0.000 0.281 568 S C -2.102 172.399 174.600 -0.165 0.000 1.333 568 S CA -0.920 57.204 58.200 -0.127 0.000 1.052 568 S CB 0.641 63.813 63.200 -0.047 0.000 0.884 568 S HN 0.363 nan 8.310 nan 0.000 0.506 569 P HA 0.220 nan 4.420 nan 0.000 0.275 569 P C 0.426 177.618 177.300 -0.180 0.000 1.266 569 P CA -0.193 62.803 63.100 -0.173 0.000 0.793 569 P CB 0.510 32.114 31.700 -0.160 0.000 1.074 570 E N -0.088 119.942 120.200 -0.283 0.000 2.110 570 E HA -0.053 4.390 4.350 0.154 0.000 0.193 570 E C 0.195 176.753 176.600 -0.070 0.000 0.988 570 E CA 1.391 57.667 56.400 -0.207 0.000 0.804 570 E CB -0.232 29.196 29.700 -0.453 0.000 0.745 570 E HN 0.404 nan 8.360 nan 0.000 0.458 571 I N 0.329 120.838 120.570 -0.103 0.000 2.656 571 I HA 0.257 4.520 4.170 0.154 0.000 0.292 571 I C -0.925 175.136 176.117 -0.093 0.000 1.144 571 I CA -1.342 59.918 61.300 -0.066 0.000 1.038 571 I CB 2.253 40.231 38.000 -0.036 0.000 1.244 571 I HN -0.167 nan 8.210 nan 0.000 0.420 572 V N 1.661 121.478 119.914 -0.162 0.000 3.019 572 V HA 0.654 4.866 4.120 0.154 0.000 0.317 572 V C -0.822 175.024 176.094 -0.414 0.000 1.094 572 V CA -0.402 61.736 62.300 -0.271 0.000 1.000 572 V CB 2.115 33.672 31.823 -0.444 0.000 1.060 572 V HN 0.682 nan 8.190 nan 0.000 0.443 573 H N 1.343 120.164 119.070 -0.415 0.000 2.622 573 H HA 0.603 5.253 4.556 0.157 0.000 0.363 573 H C -1.599 173.377 175.328 -0.587 0.000 1.151 573 H CA -0.221 55.617 56.048 -0.351 0.000 1.184 573 H CB 2.201 31.860 29.762 -0.172 0.000 1.643 573 H HN 0.656 nan 8.280 nan 0.000 0.531 574 F N 0.783 120.573 119.950 -0.265 0.000 2.507 574 F HA 0.240 4.858 4.527 0.150 0.000 0.327 574 F C 0.635 176.346 175.800 -0.149 0.000 1.068 574 F CA -0.936 56.831 58.000 -0.390 0.000 0.965 574 F CB 1.248 39.580 39.000 -1.113 0.000 1.192 574 F HN 0.372 nan 8.300 nan 0.000 0.476 575 N N 2.339 121.109 118.700 0.116 0.000 2.421 575 N HA 0.234 5.067 4.740 0.154 0.000 0.285 575 N C 0.345 175.940 175.510 0.142 0.000 1.027 575 N CA -0.400 52.733 53.050 0.138 0.000 0.918 575 N CB 1.920 40.472 38.487 0.109 0.000 1.152 575 N HN 0.446 nan 8.380 nan 0.000 0.485 576 L N 1.290 122.592 121.223 0.131 0.000 2.418 576 L HA 0.121 4.554 4.340 0.154 0.000 0.218 576 L C -0.126 176.455 176.870 -0.482 0.000 1.125 576 L CA 1.104 55.880 54.840 -0.107 0.000 0.835 576 L CB -0.760 41.216 42.059 -0.138 0.000 0.953 576 L HN 0.480 nan 8.230 nan 0.000 0.454 577 Y N -0.546 119.818 120.300 0.106 0.000 2.536 577 Y HA 0.441 5.084 4.550 0.155 0.000 0.347 577 Y C -1.966 173.972 175.900 0.063 0.000 1.000 577 Y CA -3.013 55.132 58.100 0.074 0.000 1.051 577 Y CB 0.915 39.411 38.460 0.061 0.000 1.259 577 Y HN -0.151 nan 8.280 nan 0.000 0.468 578 P HA 0.047 nan 4.420 nan 0.000 0.267 578 P C -1.164 176.201 177.300 0.107 0.000 1.205 578 P CA -0.023 63.151 63.100 0.123 0.000 0.765 578 P CB 0.767 32.527 31.700 0.100 0.000 0.828 579 Q N 3.175 123.021 119.800 0.077 0.000 2.320 579 Q HA 0.365 4.798 4.340 0.154 0.000 0.268 579 Q C -2.420 173.602 176.000 0.036 0.000 1.023 579 Q CA -2.056 53.781 55.803 0.056 0.000 0.744 579 Q CB 1.266 30.035 28.738 0.052 0.000 1.246 579 Q HN 0.338 nan 8.270 nan 0.000 0.462 580 P HA 0.015 nan 4.420 nan 0.000 0.260 580 P C 0.835 178.142 177.300 0.011 0.000 1.172 580 P CA 1.138 64.250 63.100 0.019 0.000 0.760 580 P CB 0.413 32.123 31.700 0.016 0.000 0.773 581 G N 1.855 110.660 108.800 0.008 0.000 2.184 581 G HA2 -0.226 3.826 3.960 0.154 0.000 0.264 581 G HA3 -0.226 3.826 3.960 0.154 0.000 0.264 581 G C 0.196 175.094 174.900 -0.004 0.000 0.975 581 G CA -0.337 44.764 45.100 0.001 0.000 0.642 581 G HN 0.523 nan 8.290 nan 0.000 0.536 582 R N 0.286 120.787 120.500 0.001 0.000 2.474 582 R HA 0.800 5.232 4.340 0.154 0.000 0.295 582 R C 0.727 177.024 176.300 -0.006 0.000 0.980 582 R CA 0.112 56.209 56.100 -0.006 0.000 0.934 582 R CB 0.663 30.964 30.300 0.001 0.000 1.101 582 R HN 0.638 nan 8.270 nan 0.000 0.469 583 R N 1.069 121.556 120.500 -0.022 0.000 2.652 583 R HA 0.099 4.532 4.340 0.154 0.000 0.271 583 R C 0.808 177.101 176.300 -0.012 0.000 1.129 583 R CA 0.224 56.309 56.100 -0.024 0.000 1.200 583 R CB -0.329 29.941 30.300 -0.050 0.000 1.146 583 R HN 0.718 nan 8.270 nan 0.000 0.581 584 D N -0.326 120.080 120.400 0.010 0.000 2.097 584 D HA -0.074 4.659 4.640 0.154 0.000 0.197 584 D C 0.265 176.547 176.300 -0.030 0.000 0.984 584 D CA 1.621 55.664 54.000 0.071 0.000 0.826 584 D CB 0.110 41.004 40.800 0.156 0.000 0.973 584 D HN 0.249 nan 8.370 nan 0.000 0.460 585 V N 3.369 123.204 119.914 -0.132 0.000 2.339 585 V HA 0.077 4.290 4.120 0.154 0.000 0.261 585 V C 0.289 176.221 176.094 -0.270 0.000 1.058 585 V CA -0.195 61.897 62.300 -0.348 0.000 0.897 585 V CB 1.020 32.688 31.823 -0.259 0.000 1.052 585 V HN -0.017 nan 8.190 nan 0.000 0.480 586 E N 2.907 122.926 120.200 -0.303 0.000 2.277 586 E HA 0.567 5.010 4.350 0.154 0.000 0.274 586 E C -0.756 175.749 176.600 -0.159 0.000 1.022 586 E CA -0.405 55.887 56.400 -0.180 0.000 0.853 586 E CB 2.877 32.501 29.700 -0.127 0.000 1.086 586 E HN 0.396 nan 8.360 nan 0.000 0.397 587 V N 2.732 122.578 119.914 -0.113 0.000 2.569 587 V HA 0.226 4.439 4.120 0.154 0.000 0.301 587 V C -0.782 175.267 176.094 -0.074 0.000 1.044 587 V CA -0.820 61.431 62.300 -0.082 0.000 0.874 587 V CB 1.555 33.318 31.823 -0.100 0.000 1.002 587 V HN 0.533 nan 8.190 nan 0.000 0.424 588 K N 6.997 127.361 120.400 -0.060 0.000 2.382 588 K HA 0.255 4.667 4.320 0.154 0.000 0.275 588 K C -1.768 174.808 176.600 -0.039 0.000 1.009 588 K CA -1.133 55.108 56.287 -0.076 0.000 0.970 588 K CB 0.976 33.428 32.500 -0.081 0.000 0.934 588 K HN 0.454 nan 8.250 nan 0.000 0.479 589 P HA -0.265 nan 4.420 nan 0.000 0.216 589 P C 0.742 178.049 177.300 0.012 0.000 1.154 589 P CA 1.497 64.587 63.100 -0.018 0.000 0.865 589 P CB 0.145 31.833 31.700 -0.021 0.000 0.789 590 A N -0.960 121.874 122.820 0.024 0.000 2.168 590 A HA -0.117 4.295 4.320 0.154 0.000 0.215 590 A C 1.411 179.084 177.584 0.149 0.000 1.152 590 A CA 1.424 53.502 52.037 0.069 0.000 0.716 590 A CB -0.795 18.238 19.000 0.056 0.000 0.794 590 A HN 0.093 nan 8.150 nan 0.000 0.465 591 D N -0.897 119.550 120.400 0.077 0.000 2.363 591 D HA 0.105 4.837 4.640 0.154 0.000 0.214 591 D C 1.223 177.430 176.300 -0.156 0.000 1.093 591 D CA 0.073 54.066 54.000 -0.012 0.000 0.837 591 D CB 0.013 40.799 40.800 -0.023 0.000 0.948 591 D HN 0.379 nan 8.370 nan 0.000 0.507 592 R N 1.000 121.493 120.500 -0.012 0.000 2.328 592 R HA 0.008 4.441 4.340 0.154 0.000 0.200 592 R C 0.704 176.987 176.300 -0.027 0.000 0.983 592 R CA 0.074 56.145 56.100 -0.047 0.000 1.062 592 R CB -0.092 30.199 30.300 -0.015 0.000 0.956 592 R HN 0.377 nan 8.270 nan 0.000 0.479 593 H N -0.291 118.769 119.070 -0.017 0.000 2.547 593 H HA 0.209 4.855 4.556 0.152 0.000 0.362 593 H C -0.528 174.799 175.328 -0.001 0.000 1.181 593 H CA -0.425 55.619 56.048 -0.007 0.000 1.376 593 H CB 0.756 30.521 29.762 0.006 0.000 1.488 593 H HN -0.104 nan 8.280 nan 0.000 0.583 594 N N 2.049 120.813 118.700 0.106 0.000 2.346 594 N HA 0.135 4.967 4.740 0.154 0.000 0.289 594 N C -0.371 175.233 175.510 0.157 0.000 1.027 594 N CA -0.543 52.554 53.050 0.078 0.000 0.864 594 N CB 1.481 40.008 38.487 0.067 0.000 1.370 594 N HN 0.628 nan 8.380 nan 0.000 0.481 595 L N 4.512 125.851 121.223 0.193 0.000 2.872 595 L HA 0.317 4.749 4.340 0.154 0.000 0.245 595 L C 0.591 177.627 176.870 0.276 0.000 1.211 595 L CA -0.107 54.873 54.840 0.233 0.000 1.013 595 L CB -0.288 41.966 42.059 0.324 0.000 1.326 595 L HN 0.605 nan 8.230 nan 0.000 0.525 596 L N -0.586 120.778 121.223 0.236 0.000 3.898 596 L HA -0.228 4.205 4.340 0.154 0.000 0.407 596 L C 0.571 177.684 176.870 0.404 0.000 1.207 596 L CA 0.320 55.254 54.840 0.155 0.000 0.931 596 L CB -1.718 40.185 42.059 -0.259 0.000 2.014 596 L HN 0.467 nan 8.230 nan 0.000 0.858 597 R N 1.609 122.351 120.500 0.404 0.000 2.594 597 R HA 0.138 4.570 4.340 0.154 0.000 0.272 597 R C -1.015 175.511 176.300 0.377 0.000 1.074 597 R CA -0.787 55.500 56.100 0.312 0.000 1.105 597 R CB 0.530 30.939 30.300 0.183 0.000 1.008 597 R HN 0.026 nan 8.270 nan 0.000 0.472 598 P HA 0.054 nan 4.420 nan 0.000 0.251 598 P C -0.083 177.399 177.300 0.305 0.000 1.223 598 P CA 0.560 63.862 63.100 0.336 0.000 0.796 598 P CB 0.508 32.394 31.700 0.310 0.000 1.068 599 E N -0.113 120.273 120.200 0.311 0.000 2.150 599 E HA -0.087 4.355 4.350 0.154 0.000 0.193 599 E C 1.953 178.601 176.600 0.081 0.000 0.985 599 E CA 1.565 58.036 56.400 0.119 0.000 0.814 599 E CB -1.140 28.542 29.700 -0.031 0.000 0.752 599 E HN 0.194 nan 8.360 nan 0.000 0.466 600 T N 0.234 114.908 114.554 0.200 0.000 2.737 600 T HA -0.132 4.311 4.350 0.154 0.000 0.265 600 T C 2.100 176.918 174.700 0.197 0.000 1.038 600 T CA 1.568 63.796 62.100 0.213 0.000 1.144 600 T CB -0.309 68.770 68.868 0.353 0.000 0.866 600 T HN 0.235 nan 8.240 nan 0.000 0.434 601 V N 0.705 120.757 119.914 0.230 0.000 2.548 601 V HA -0.066 4.147 4.120 0.154 0.000 0.249 601 V C 2.270 178.379 176.094 0.025 0.000 1.055 601 V CA 1.930 64.337 62.300 0.178 0.000 1.065 601 V CB -0.827 31.140 31.823 0.241 0.000 0.681 601 V HN 0.499 nan 8.190 nan 0.000 0.462 602 E N 1.270 121.393 120.200 -0.128 0.000 2.049 602 E HA -0.241 4.202 4.350 0.154 0.000 0.198 602 E C 2.264 178.732 176.600 -0.221 0.000 1.007 602 E CA 2.114 58.122 56.400 -0.653 0.000 0.809 602 E CB -0.283 29.072 29.700 -0.575 0.000 0.749 602 E HN 0.664 nan 8.360 nan 0.000 0.450 603 S N 0.478 116.169 115.700 -0.015 0.000 2.402 603 S HA -0.074 4.488 4.470 0.154 0.000 0.229 603 S C 1.962 176.560 174.600 -0.003 0.000 1.021 603 S CA 0.756 58.993 58.200 0.062 0.000 0.974 603 S CB -0.175 63.039 63.200 0.023 0.000 0.800 603 S HN 0.261 nan 8.310 nan 0.000 0.484 604 L N 0.273 121.507 121.223 0.018 0.000 2.046 604 L HA -0.129 4.303 4.340 0.154 0.000 0.208 604 L C 2.192 179.054 176.870 -0.013 0.000 1.077 604 L CA 1.514 56.356 54.840 0.003 0.000 0.747 604 L CB -0.602 41.541 42.059 0.140 0.000 0.896 604 L HN 0.331 nan 8.230 nan 0.000 0.432 605 F N 0.063 119.916 119.950 -0.161 0.000 2.065 605 F HA -0.346 4.271 4.527 0.151 0.000 0.298 605 F C 2.352 178.038 175.800 -0.190 0.000 1.112 605 F CA 1.753 59.628 58.000 -0.210 0.000 1.212 605 F CB -0.420 38.356 39.000 -0.373 0.000 0.975 605 F HN -0.070 nan 8.300 nan 0.000 0.476 606 Y N -0.111 119.901 120.300 -0.480 0.000 2.200 606 Y HA -0.210 4.416 4.550 0.125 0.000 0.290 606 Y C 2.437 178.099 175.900 -0.397 0.000 1.137 606 Y CA 0.711 58.482 58.100 -0.548 0.000 1.163 606 Y CB -0.426 37.870 38.460 -0.272 0.000 0.988 606 Y HN 0.087 nan 8.280 nan 0.000 0.518 607 L N -0.884 120.212 121.223 -0.212 0.000 2.046 607 L HA -0.291 4.141 4.340 0.154 0.000 0.208 607 L C 2.260 178.984 176.870 -0.244 0.000 1.077 607 L CA 2.047 56.653 54.840 -0.390 0.000 0.747 607 L CB -1.294 40.189 42.059 -0.960 0.000 0.896 607 L HN 0.383 nan 8.230 nan 0.000 0.432 608 Y N 0.366 120.518 120.300 -0.246 0.000 2.163 608 Y HA -0.205 4.435 4.550 0.151 0.000 0.288 608 Y C 2.850 178.671 175.900 -0.132 0.000 1.136 608 Y CA 1.306 59.371 58.100 -0.058 0.000 1.147 608 Y CB 0.023 38.474 38.460 -0.015 0.000 0.987 608 Y HN 0.003 nan 8.280 nan 0.000 0.509 609 R N -0.169 120.103 120.500 -0.380 0.000 2.091 609 R HA -0.144 4.288 4.340 0.154 0.000 0.238 609 R C 2.079 178.155 176.300 -0.373 0.000 1.136 609 R CA 1.629 57.449 56.100 -0.465 0.000 0.959 609 R CB -0.843 29.103 30.300 -0.590 0.000 0.856 609 R HN 0.355 nan 8.270 nan 0.000 0.437 610 V N -0.013 119.741 119.914 -0.266 0.000 2.535 610 V HA -0.117 4.096 4.120 0.154 0.000 0.246 610 V C 2.329 178.366 176.094 -0.096 0.000 1.045 610 V CA 2.026 64.246 62.300 -0.133 0.000 1.058 610 V CB -0.400 31.395 31.823 -0.047 0.000 0.689 610 V HN 0.481 nan 8.190 nan 0.000 0.461 611 T N -2.966 111.527 114.554 -0.101 0.000 3.037 611 T HA 0.252 4.694 4.350 0.154 0.000 0.252 611 T C 1.702 176.347 174.700 -0.092 0.000 1.073 611 T CA 0.998 63.077 62.100 -0.035 0.000 1.091 611 T CB 0.523 69.445 68.868 0.090 0.000 0.935 611 T HN 0.921 nan 8.240 nan 0.000 0.488 612 G N 1.705 110.352 108.800 -0.255 0.000 2.166 612 G HA2 -0.249 3.804 3.960 0.154 0.000 0.260 612 G HA3 -0.249 3.804 3.960 0.154 0.000 0.260 612 G C -0.173 174.700 174.900 -0.044 0.000 0.986 612 G CA 0.280 45.173 45.100 -0.346 0.000 0.683 612 G HN 0.729 nan 8.290 nan 0.000 0.527 613 D N -0.000 120.452 120.400 0.088 0.000 2.336 613 D HA 0.300 5.033 4.640 0.154 0.000 0.249 613 D C 1.693 178.038 176.300 0.074 0.000 1.213 613 D CA -0.581 53.427 54.000 0.013 0.000 0.870 613 D CB 0.289 40.993 40.800 -0.160 0.000 1.076 613 D HN 0.358 nan 8.370 nan 0.000 0.483 614 R N 2.890 123.413 120.500 0.038 0.000 2.285 614 R HA -0.116 4.317 4.340 0.154 0.000 0.213 614 R C 2.015 178.165 176.300 -0.251 0.000 1.068 614 R CA 0.747 56.825 56.100 -0.035 0.000 1.004 614 R CB 0.122 30.406 30.300 -0.027 0.000 0.873 614 R HN 0.527 nan 8.270 nan 0.000 0.467 615 K N 0.078 120.204 120.400 -0.456 0.000 2.152 615 K HA -0.205 4.208 4.320 0.154 0.000 0.206 615 K C 1.235 177.213 176.600 -1.036 0.000 1.048 615 K CA 1.624 57.460 56.287 -0.752 0.000 0.933 615 K CB -0.390 31.546 32.500 -0.940 0.000 0.721 615 K HN 0.276 nan 8.250 nan 0.000 0.447 616 Y N 1.769 121.688 120.300 -0.635 0.000 2.293 616 Y HA -0.126 4.521 4.550 0.161 0.000 0.291 616 Y C 2.622 178.400 175.900 -0.204 0.000 1.137 616 Y CA 1.062 58.874 58.100 -0.480 0.000 1.202 616 Y CB -0.101 38.231 38.460 -0.214 0.000 0.990 616 Y HN 0.179 nan 8.280 nan 0.000 0.537 617 Q N 0.189 119.929 119.800 -0.101 0.000 2.084 617 Q HA -0.193 4.240 4.340 0.154 0.000 0.202 617 Q C 1.550 177.696 176.000 0.244 0.000 0.978 617 Q CA 1.527 57.352 55.803 0.036 0.000 0.844 617 Q CB -0.156 28.492 28.738 -0.150 0.000 0.898 617 Q HN 0.480 nan 8.270 nan 0.000 0.426 618 D N -0.175 120.269 120.400 0.073 0.000 2.123 618 D HA -0.169 4.564 4.640 0.154 0.000 0.196 618 D C 1.577 178.128 176.300 0.418 0.000 0.992 618 D CA 0.915 55.038 54.000 0.204 0.000 0.833 618 D CB -0.221 40.636 40.800 0.095 0.000 0.954 618 D HN 0.348 nan 8.370 nan 0.000 0.455 619 W N 1.356 122.701 121.300 0.075 0.000 2.358 619 W HA 0.070 4.818 4.660 0.148 0.000 0.303 619 W C 2.570 179.235 176.519 0.244 0.000 1.208 619 W CA 0.861 58.228 57.345 0.037 0.000 1.274 619 W CB -1.411 27.858 29.460 -0.318 0.000 1.138 619 W HN 0.018 nan 8.180 nan 0.000 0.515 620 G N -0.421 108.681 108.800 0.503 0.000 2.418 620 G HA2 -0.277 3.775 3.960 0.154 0.000 0.217 620 G HA3 -0.277 3.775 3.960 0.154 0.000 0.217 620 G C 1.514 176.787 174.900 0.622 0.000 1.158 620 G CA 0.860 46.238 45.100 0.463 0.000 0.771 620 G HN 0.323 nan 8.290 nan 0.000 0.545 621 W N 1.329 122.940 121.300 0.518 0.000 2.358 621 W HA -0.060 4.691 4.660 0.151 0.000 0.303 621 W C 2.195 178.876 176.519 0.270 0.000 1.208 621 W CA 1.367 58.938 57.345 0.375 0.000 1.274 621 W CB 0.002 29.542 29.460 0.134 0.000 1.138 621 W HN 0.403 nan 8.180 nan 0.000 0.515 622 E N 0.572 120.961 120.200 0.314 0.000 2.058 622 E HA -0.266 4.177 4.350 0.154 0.000 0.194 622 E C 2.159 178.801 176.600 0.071 0.000 0.997 622 E CA 2.133 58.635 56.400 0.169 0.000 0.801 622 E CB -0.539 29.346 29.700 0.309 0.000 0.746 622 E HN 0.290 nan 8.360 nan 0.000 0.450 623 I N 0.565 121.222 120.570 0.146 0.000 2.226 623 I HA -0.248 4.015 4.170 0.154 0.000 0.245 623 I C 2.506 178.586 176.117 -0.061 0.000 1.100 623 I CA 0.416 61.719 61.300 0.005 0.000 1.374 623 I CB -0.198 37.860 38.000 0.097 0.000 1.057 623 I HN 0.249 nan 8.210 nan 0.000 0.413 624 L N 0.553 121.847 121.223 0.119 0.000 2.042 624 L HA -0.253 4.180 4.340 0.154 0.000 0.210 624 L C 2.533 179.376 176.870 -0.044 0.000 1.076 624 L CA 1.910 56.851 54.840 0.169 0.000 0.749 624 L CB -0.793 41.361 42.059 0.158 0.000 0.893 624 L HN 0.241 nan 8.230 nan 0.000 0.432 625 Q N -0.819 118.812 119.800 -0.282 0.000 2.170 625 Q HA -0.142 4.291 4.340 0.154 0.000 0.203 625 Q C 2.298 178.228 176.000 -0.117 0.000 0.976 625 Q CA 1.693 57.327 55.803 -0.281 0.000 0.858 625 Q CB -0.370 28.148 28.738 -0.366 0.000 0.907 625 Q HN 0.581 nan 8.270 nan 0.000 0.433 626 S N 0.446 116.105 115.700 -0.067 0.000 2.368 626 S HA -0.043 4.519 4.470 0.154 0.000 0.224 626 S C 1.733 176.400 174.600 0.111 0.000 1.029 626 S CA 0.741 58.966 58.200 0.041 0.000 0.988 626 S CB -0.364 62.840 63.200 0.008 0.000 0.838 626 S HN 0.326 nan 8.310 nan 0.000 0.462 627 F N 1.964 121.990 119.950 0.128 0.000 2.095 627 F HA -0.175 4.444 4.527 0.152 0.000 0.298 627 F C 2.843 178.731 175.800 0.146 0.000 1.104 627 F CA 1.001 59.084 58.000 0.137 0.000 1.232 627 F CB -0.408 38.667 39.000 0.125 0.000 0.987 627 F HN 0.134 nan 8.300 nan 0.000 0.475 628 S N -0.475 115.384 115.700 0.264 0.000 2.382 628 S HA -0.208 4.355 4.470 0.154 0.000 0.228 628 S C 1.954 176.581 174.600 0.045 0.000 1.027 628 S CA 1.124 59.451 58.200 0.213 0.000 0.991 628 S CB -0.327 62.919 63.200 0.078 0.000 0.823 628 S HN 0.299 nan 8.310 nan 0.000 0.469 629 R N -0.292 120.120 120.500 -0.147 0.000 2.093 629 R HA 0.059 4.491 4.340 0.154 0.000 0.224 629 R C 1.038 177.002 176.300 -0.559 0.000 1.101 629 R CA 1.279 57.085 56.100 -0.490 0.000 0.979 629 R CB -0.066 29.706 30.300 -0.881 0.000 0.877 629 R HN 0.435 nan 8.270 nan 0.000 0.441 630 F N -1.559 118.438 119.950 0.080 0.000 2.724 630 F HA 0.151 4.769 4.527 0.152 0.000 0.306 630 F C 1.622 177.475 175.800 0.090 0.000 1.100 630 F CA 0.289 58.328 58.000 0.064 0.000 1.255 630 F CB 1.181 40.203 39.000 0.037 0.000 1.072 630 F HN 0.075 nan 8.300 nan 0.000 0.589 631 T N -2.673 112.055 114.554 0.291 0.000 3.004 631 T HA 0.192 4.635 4.350 0.154 0.000 0.266 631 T C 0.689 175.487 174.700 0.164 0.000 0.986 631 T CA -0.374 61.870 62.100 0.240 0.000 0.902 631 T CB 0.020 69.056 68.868 0.280 0.000 1.118 631 T HN -0.002 nan 8.240 nan 0.000 0.522 632 R N 1.497 122.057 120.500 0.100 0.000 2.491 632 R HA 0.439 4.872 4.340 0.154 0.000 0.283 632 R C -1.092 175.101 176.300 -0.178 0.000 1.072 632 R CA -0.142 55.794 56.100 -0.273 0.000 1.048 632 R CB 0.495 30.657 30.300 -0.230 0.000 0.983 632 R HN 0.153 nan 8.270 nan 0.000 0.450 633 V N 8.356 128.153 119.914 -0.195 0.000 2.370 633 V HA 0.203 4.416 4.120 0.154 0.000 0.283 633 V C -1.608 174.528 176.094 0.070 0.000 1.023 633 V CA -1.778 60.493 62.300 -0.048 0.000 0.857 633 V CB 1.581 33.376 31.823 -0.046 0.000 0.985 633 V HN 0.830 nan 8.190 nan 0.000 0.443 634 P HA -0.182 nan 4.420 nan 0.000 0.216 634 P C 1.660 179.061 177.300 0.168 0.000 1.154 634 P CA 1.809 64.967 63.100 0.096 0.000 0.865 634 P CB 0.153 31.876 31.700 0.038 0.000 0.789 635 S N -2.232 113.532 115.700 0.106 0.000 2.561 635 S HA 0.309 4.872 4.470 0.154 0.000 0.225 635 S C 0.998 175.650 174.600 0.087 0.000 0.977 635 S CA 0.367 58.645 58.200 0.131 0.000 0.926 635 S CB -0.795 62.495 63.200 0.150 0.000 0.769 635 S HN 0.361 nan 8.310 nan 0.000 0.533 636 G N -1.095 107.654 108.800 -0.084 0.000 2.379 636 G HA2 0.513 4.565 3.960 0.154 0.000 0.609 636 G HA3 0.513 4.565 3.960 0.154 0.000 0.609 636 G C -0.109 174.661 174.900 -0.217 0.000 1.484 636 G CA -0.403 44.441 45.100 -0.427 0.000 0.921 636 G HN 1.680 nan 8.290 nan 0.000 0.658 637 G N -0.693 107.959 108.800 -0.247 0.000 2.746 637 G HA2 0.352 4.404 3.960 0.154 0.000 0.685 637 G HA3 0.352 4.404 3.960 0.154 0.000 0.685 637 G C -0.785 174.021 174.900 -0.157 0.000 1.350 637 G CA 0.002 45.102 45.100 -0.001 0.000 0.837 637 G HN 1.754 nan 8.290 nan 0.000 0.564 638 Y N -0.367 119.950 120.300 0.029 0.000 2.545 638 Y HA 0.749 5.394 4.550 0.159 0.000 0.348 638 Y C 0.593 176.387 175.900 -0.176 0.000 1.002 638 Y CA -0.222 57.819 58.100 -0.097 0.000 1.039 638 Y CB 2.617 40.880 38.460 -0.327 0.000 1.271 638 Y HN 0.846 nan 8.280 nan 0.000 0.467 639 S N 0.793 116.484 115.700 -0.015 0.000 2.513 639 S HA 0.527 5.090 4.470 0.154 0.000 0.299 639 S C -0.805 173.774 174.600 -0.035 0.000 1.087 639 S CA -0.657 57.519 58.200 -0.040 0.000 1.012 639 S CB 0.809 63.999 63.200 -0.017 0.000 1.044 639 S HN 0.646 nan 8.310 nan 0.000 0.485 640 S N 2.845 118.521 115.700 -0.041 0.000 2.554 640 S HA 0.222 4.785 4.470 0.154 0.000 0.290 640 S C 0.258 174.881 174.600 0.038 0.000 1.309 640 S CA 0.110 58.320 58.200 0.017 0.000 1.047 640 S CB -0.433 62.779 63.200 0.020 0.000 0.828 640 S HN 0.659 nan 8.310 nan 0.000 0.509 641 I N -0.567 120.047 120.570 0.073 0.000 2.785 641 I HA 0.573 4.836 4.170 0.154 0.000 0.302 641 I C 0.474 176.636 176.117 0.075 0.000 1.069 641 I CA -1.011 60.327 61.300 0.063 0.000 1.045 641 I CB 1.889 39.931 38.000 0.071 0.000 1.236 641 I HN 0.377 nan 8.210 nan 0.000 0.429 642 N N 1.907 120.636 118.700 0.048 0.000 2.424 642 N HA 0.042 4.875 4.740 0.154 0.000 0.178 642 N C -0.265 175.279 175.510 0.056 0.000 1.060 642 N CA 0.531 53.616 53.050 0.058 0.000 0.901 642 N CB 0.215 38.709 38.487 0.012 0.000 0.979 642 N HN 0.699 nan 8.380 nan 0.000 0.451 643 N N -0.148 118.561 118.700 0.015 0.000 2.653 643 N HA 0.031 4.864 4.740 0.154 0.000 0.261 643 N C 0.355 175.818 175.510 -0.079 0.000 1.216 643 N CA -0.237 52.798 53.050 -0.025 0.000 0.784 643 N CB 0.974 39.443 38.487 -0.031 0.000 1.327 643 N HN -0.060 nan 8.380 nan 0.000 0.539 644 V N 0.824 120.683 119.914 -0.092 0.000 3.241 644 V HA -0.009 4.204 4.120 0.154 0.000 0.269 644 V C 1.025 176.999 176.094 -0.199 0.000 1.151 644 V CA 1.272 63.478 62.300 -0.157 0.000 1.158 644 V CB -0.386 31.352 31.823 -0.141 0.000 0.764 644 V HN 0.535 nan 8.190 nan 0.000 0.508 645 Q N 0.232 119.941 119.800 -0.152 0.000 2.247 645 Q HA 0.212 4.645 4.340 0.154 0.000 0.204 645 Q C -0.059 175.857 176.000 -0.140 0.000 0.872 645 Q CA 0.112 55.828 55.803 -0.145 0.000 0.951 645 Q CB 0.447 29.120 28.738 -0.107 0.000 1.099 645 Q HN 0.614 nan 8.270 nan 0.000 0.501 646 D N 0.634 120.941 120.400 -0.156 0.000 2.408 646 D HA 0.142 4.874 4.640 0.154 0.000 0.261 646 D C -1.996 174.204 176.300 -0.167 0.000 1.190 646 D CA -2.102 51.825 54.000 -0.123 0.000 0.910 646 D CB 1.531 42.288 40.800 -0.072 0.000 1.097 646 D HN -0.115 nan 8.370 nan 0.000 0.522 647 P HA -0.110 nan 4.420 nan 0.000 0.222 647 P C 1.161 178.521 177.300 0.100 0.000 1.147 647 P CA 0.748 63.725 63.100 -0.206 0.000 0.790 647 P CB 0.524 32.173 31.700 -0.084 0.000 0.780 648 Q N -0.758 119.072 119.800 0.049 0.000 2.212 648 Q HA 0.011 4.443 4.340 0.154 0.000 0.199 648 Q C 1.468 177.501 176.000 0.054 0.000 0.950 648 Q CA 0.881 56.725 55.803 0.068 0.000 0.863 648 Q CB -0.355 28.404 28.738 0.036 0.000 0.944 648 Q HN 0.204 nan 8.270 nan 0.000 0.465 649 K N 0.855 121.268 120.400 0.023 0.000 3.029 649 K HA 0.234 4.646 4.320 0.154 0.000 0.169 649 K C -2.690 173.911 176.600 0.001 0.000 1.090 649 K CA -1.218 55.078 56.287 0.016 0.000 0.883 649 K CB 1.041 33.542 32.500 0.002 0.000 1.080 649 K HN 0.287 nan 8.250 nan 0.000 0.613 650 P HA -0.055 nan 4.420 nan 0.000 0.223 650 P C -0.336 176.971 177.300 0.012 0.000 1.151 650 P CA 0.961 64.059 63.100 -0.003 0.000 0.787 650 P CB 0.078 31.802 31.700 0.041 0.000 0.788 651 E N -0.840 119.371 120.200 0.019 0.000 2.689 651 E HA -0.104 4.339 4.350 0.154 0.000 0.165 651 E C -2.633 173.973 176.600 0.010 0.000 1.609 651 E CA -0.326 56.079 56.400 0.008 0.000 0.674 651 E CB -2.241 27.457 29.700 -0.002 0.000 1.103 651 E HN 0.338 nan 8.360 nan 0.000 0.373 652 P HA 0.080 nan 4.420 nan 0.000 0.265 652 P C 0.812 178.105 177.300 -0.012 0.000 1.193 652 P CA 0.250 63.354 63.100 0.007 0.000 0.765 652 P CB 0.391 32.092 31.700 0.002 0.000 0.823 653 R N 1.883 122.373 120.500 -0.016 0.000 2.310 653 R HA -0.015 4.417 4.340 0.154 0.000 0.202 653 R C -0.017 176.255 176.300 -0.046 0.000 0.933 653 R CA 0.109 56.188 56.100 -0.036 0.000 1.054 653 R CB -0.395 29.881 30.300 -0.040 0.000 0.985 653 R HN 0.485 nan 8.270 nan 0.000 0.489 654 D N 1.210 121.586 120.400 -0.041 0.000 2.718 654 D HA -0.177 4.555 4.640 0.154 0.000 0.242 654 D C -0.962 175.309 176.300 -0.048 0.000 1.123 654 D CA 1.211 55.182 54.000 -0.049 0.000 0.690 654 D CB -0.686 40.077 40.800 -0.062 0.000 1.059 654 D HN 0.246 nan 8.370 nan 0.000 0.429 655 K N 0.518 120.892 120.400 -0.043 0.000 2.543 655 K HA 0.436 4.849 4.320 0.154 0.000 0.255 655 K C -1.202 175.366 176.600 -0.054 0.000 0.934 655 K CA -0.801 55.459 56.287 -0.045 0.000 0.810 655 K CB 1.158 33.618 32.500 -0.066 0.000 1.315 655 K HN 0.154 nan 8.250 nan 0.000 0.433 656 M N 4.372 123.949 119.600 -0.037 0.000 2.044 656 M HA 0.265 4.838 4.480 0.154 0.000 0.333 656 M C -0.663 175.577 176.300 -0.100 0.000 1.004 656 M CA -0.499 54.765 55.300 -0.059 0.000 0.954 656 M CB 0.923 33.540 32.600 0.029 0.000 1.468 656 M HN 0.507 nan 8.290 nan 0.000 0.414 657 E N 1.828 121.879 120.200 -0.249 0.000 2.415 657 E HA 0.007 4.450 4.350 0.154 0.000 0.262 657 E C 0.983 177.344 176.600 -0.398 0.000 1.038 657 E CA 0.349 56.451 56.400 -0.496 0.000 0.921 657 E CB 1.092 30.057 29.700 -1.226 0.000 0.950 657 E HN 0.856 nan 8.360 nan 0.000 0.438 658 S N 2.188 117.727 115.700 -0.269 0.000 2.419 658 S HA -0.206 4.356 4.470 0.154 0.000 0.233 658 S C 1.664 176.268 174.600 0.006 0.000 1.016 658 S CA 1.256 59.417 58.200 -0.065 0.000 0.974 658 S CB -0.545 62.685 63.200 0.051 0.000 0.786 658 S HN 0.553 nan 8.310 nan 0.000 0.492 659 F N 0.250 120.289 119.950 0.148 0.000 2.699 659 F HA 0.298 4.965 4.527 0.233 0.000 0.298 659 F C 1.682 177.558 175.800 0.127 0.000 1.154 659 F CA -0.766 57.306 58.000 0.121 0.000 1.457 659 F CB -1.162 37.923 39.000 0.142 0.000 1.106 659 F HN 0.228 nan 8.300 nan 0.000 0.585 660 F N 1.290 121.265 119.950 0.042 0.000 2.102 660 F HA -0.095 4.519 4.527 0.145 0.000 0.298 660 F C 1.843 177.630 175.800 -0.021 0.000 1.105 660 F CA 1.720 59.717 58.000 -0.005 0.000 1.239 660 F CB -0.062 38.861 39.000 -0.129 0.000 0.991 660 F HN -0.026 nan 8.300 nan 0.000 0.474 661 L N -0.666 120.484 121.223 -0.122 0.000 2.307 661 L HA 0.071 4.504 4.340 0.154 0.000 0.211 661 L C 2.677 179.534 176.870 -0.021 0.000 1.099 661 L CA 0.843 55.581 54.840 -0.170 0.000 0.816 661 L CB -1.238 40.726 42.059 -0.159 0.000 0.952 661 L HN 0.288 nan 8.230 nan 0.000 0.455 662 G N -0.248 108.565 108.800 0.022 0.000 2.403 662 G HA2 -0.138 3.914 3.960 0.154 0.000 0.216 662 G HA3 -0.138 3.914 3.960 0.154 0.000 0.216 662 G C 1.408 176.239 174.900 -0.115 0.000 1.154 662 G CA 0.481 45.590 45.100 0.014 0.000 0.784 662 G HN 0.385 nan 8.290 nan 0.000 0.538 663 E N -1.070 119.097 120.200 -0.055 0.000 2.629 663 E HA 0.030 4.473 4.350 0.154 0.000 0.197 663 E C 2.635 179.201 176.600 -0.056 0.000 0.955 663 E CA 0.476 56.806 56.400 -0.116 0.000 1.191 663 E CB -0.062 29.705 29.700 0.112 0.000 1.175 663 E HN 0.147 nan 8.360 nan 0.000 0.501 664 T N 2.748 117.332 114.554 0.050 0.000 2.684 664 T HA -0.111 4.332 4.350 0.154 0.000 0.267 664 T C 2.020 176.679 174.700 -0.069 0.000 1.036 664 T CA 1.090 63.230 62.100 0.068 0.000 1.148 664 T CB -0.204 68.713 68.868 0.081 0.000 0.863 664 T HN 0.026 nan 8.240 nan 0.000 0.436 665 L N 0.422 121.484 121.223 -0.268 0.000 2.179 665 L HA 0.038 4.471 4.340 0.154 0.000 0.208 665 L C 2.692 179.504 176.870 -0.097 0.000 1.096 665 L CA 0.993 55.719 54.840 -0.189 0.000 0.779 665 L CB -0.476 41.427 42.059 -0.260 0.000 0.922 665 L HN 0.231 nan 8.230 nan 0.000 0.443 666 K N 0.311 120.598 120.400 -0.188 0.000 2.002 666 K HA -0.208 4.205 4.320 0.154 0.000 0.209 666 K C 2.193 178.618 176.600 -0.292 0.000 1.048 666 K CA 1.695 57.823 56.287 -0.266 0.000 0.930 666 K CB -0.251 32.005 32.500 -0.407 0.000 0.714 666 K HN 0.176 nan 8.250 nan 0.000 0.438 667 Y N 0.942 121.079 120.300 -0.272 0.000 2.224 667 Y HA -0.209 4.372 4.550 0.051 0.000 0.289 667 Y C 2.228 177.952 175.900 -0.294 0.000 1.146 667 Y CA 0.799 58.655 58.100 -0.407 0.000 1.182 667 Y CB -0.040 38.236 38.460 -0.306 0.000 0.983 667 Y HN 0.032 nan 8.280 nan 0.000 0.524 668 L N -1.500 119.698 121.223 -0.042 0.000 2.017 668 L HA -0.248 4.184 4.340 0.154 0.000 0.208 668 L C 2.291 178.990 176.870 -0.285 0.000 1.073 668 L CA 1.326 56.031 54.840 -0.225 0.000 0.745 668 L CB -0.599 41.461 42.059 0.001 0.000 0.894 668 L HN 0.217 nan 8.230 nan 0.000 0.432 669 F N 0.453 120.320 119.950 -0.138 0.000 2.126 669 F HA -0.254 4.363 4.527 0.149 0.000 0.299 669 F C 2.166 177.926 175.800 -0.067 0.000 1.096 669 F CA 1.599 59.580 58.000 -0.031 0.000 1.255 669 F CB -0.095 38.869 39.000 -0.060 0.000 0.997 669 F HN -0.106 nan 8.300 nan 0.000 0.479 670 L N -0.623 120.584 121.223 -0.026 0.000 2.109 670 L HA -0.171 4.261 4.340 0.154 0.000 0.207 670 L C 2.386 179.284 176.870 0.047 0.000 1.086 670 L CA 0.677 55.476 54.840 -0.068 0.000 0.760 670 L CB -0.823 41.003 42.059 -0.388 0.000 0.910 670 L HN 0.260 nan 8.230 nan 0.000 0.437 671 L N -0.346 120.849 121.223 -0.046 0.000 2.042 671 L HA -0.209 4.223 4.340 0.154 0.000 0.210 671 L C 2.021 178.789 176.870 -0.170 0.000 1.076 671 L CA 2.006 56.803 54.840 -0.071 0.000 0.749 671 L CB -0.530 41.316 42.059 -0.355 0.000 0.893 671 L HN 0.049 nan 8.230 nan 0.000 0.432 672 F N -0.961 118.942 119.950 -0.079 0.000 2.789 672 F HA 0.260 4.886 4.527 0.165 0.000 0.300 672 F C 1.682 177.365 175.800 -0.195 0.000 1.132 672 F CA -0.081 57.816 58.000 -0.172 0.000 1.404 672 F CB -1.281 37.627 39.000 -0.154 0.000 1.114 672 F HN 0.014 nan 8.300 nan 0.000 0.584 673 S N 0.627 116.304 115.700 -0.039 0.000 2.549 673 S HA -0.004 4.558 4.470 0.154 0.000 0.283 673 S C 1.063 175.684 174.600 0.035 0.000 1.320 673 S CA -0.497 57.650 58.200 -0.089 0.000 1.058 673 S CB 0.418 63.566 63.200 -0.086 0.000 0.882 673 S HN 0.179 nan 8.310 nan 0.000 0.498 674 D N 2.255 122.659 120.400 0.006 0.000 2.340 674 D HA 0.102 4.834 4.640 0.154 0.000 0.220 674 D C 0.224 176.551 176.300 0.046 0.000 1.039 674 D CA 0.326 54.351 54.000 0.042 0.000 0.866 674 D CB 0.071 40.878 40.800 0.012 0.000 0.913 674 D HN 0.555 nan 8.370 nan 0.000 0.523 678 L N 3.108 124.395 121.223 0.107 0.000 2.283 678 L HA 0.461 4.894 4.340 0.154 0.000 0.287 678 L C 0.221 177.173 176.870 0.137 0.000 1.073 678 L CA -0.107 54.801 54.840 0.114 0.000 0.822 678 L CB -0.144 41.986 42.059 0.118 0.000 1.186 678 L HN 0.245 nan 8.230 nan 0.000 0.436 679 L N 4.019 125.286 121.223 0.074 0.000 3.879 679 L HA -0.251 4.181 4.340 0.154 0.000 0.481 679 L C 0.658 177.683 176.870 0.259 0.000 1.232 679 L CA 0.503 55.350 54.840 0.011 0.000 0.736 679 L CB -1.468 40.547 42.059 -0.072 0.000 1.511 679 L HN 0.859 nan 8.230 nan 0.000 0.830 680 S N -0.034 115.838 115.700 0.287 0.000 2.558 680 S HA 0.146 4.709 4.470 0.154 0.000 0.288 680 S C 1.307 176.053 174.600 0.245 0.000 1.318 680 S CA -0.583 57.747 58.200 0.217 0.000 1.056 680 S CB 0.791 64.091 63.200 0.166 0.000 0.853 680 S HN 0.378 nan 8.310 nan 0.000 0.505 681 L N 3.873 125.171 121.223 0.125 0.000 2.265 681 L HA -0.021 4.412 4.340 0.154 0.000 0.215 681 L C 1.931 178.973 176.870 0.286 0.000 1.117 681 L CA 1.553 56.480 54.840 0.145 0.000 0.782 681 L CB -0.685 41.190 42.059 -0.306 0.000 0.914 681 L HN 0.654 nan 8.230 nan 0.000 0.441 682 D N -1.147 119.395 120.400 0.236 0.000 2.277 682 D HA 0.019 4.752 4.640 0.154 0.000 0.208 682 D C 1.932 178.293 176.300 0.102 0.000 0.962 682 D CA 1.176 55.315 54.000 0.233 0.000 0.865 682 D CB 0.376 41.275 40.800 0.165 0.000 0.939 682 D HN 0.367 nan 8.370 nan 0.000 0.510 683 A N -1.136 121.714 122.820 0.050 0.000 2.138 683 A HA 0.213 4.626 4.320 0.154 0.000 0.203 683 A C -0.036 177.250 177.584 -0.497 0.000 1.286 683 A CA 0.036 51.948 52.037 -0.208 0.000 0.929 683 A CB 0.474 19.337 19.000 -0.229 0.000 0.975 683 A HN 0.082 nan 8.150 nan 0.000 0.480 684 Y N -2.311 117.966 120.300 -0.038 0.000 2.553 684 Y HA 0.595 5.238 4.550 0.154 0.000 0.347 684 Y C -0.430 175.420 175.900 -0.083 0.000 1.019 684 Y CA -1.009 57.008 58.100 -0.138 0.000 1.032 684 Y CB 2.042 40.336 38.460 -0.276 0.000 1.284 684 Y HN -0.055 nan 8.280 nan 0.000 0.466 685 V N 3.372 123.301 119.914 0.026 0.000 2.604 685 V HA 0.541 4.754 4.120 0.154 0.000 0.305 685 V C -1.276 174.831 176.094 0.022 0.000 1.043 685 V CA -0.974 61.370 62.300 0.074 0.000 0.888 685 V CB 0.985 32.794 31.823 -0.025 0.000 0.995 685 V HN 0.607 nan 8.190 nan 0.000 0.429 686 F N 6.529 126.626 119.950 0.246 0.000 2.412 686 F HA 0.387 5.001 4.527 0.146 0.000 0.348 686 F C 1.005 176.935 175.800 0.216 0.000 1.102 686 F CA -0.163 57.981 58.000 0.240 0.000 1.196 686 F CB 0.797 40.008 39.000 0.351 0.000 1.144 686 F HN 0.758 nan 8.300 nan 0.000 0.541 687 N N 0.548 119.458 118.700 0.350 0.000 2.294 687 N HA -0.060 4.773 4.740 0.154 0.000 0.248 687 N C 0.830 176.620 175.510 0.467 0.000 1.300 687 N CA 0.066 53.340 53.050 0.372 0.000 0.925 687 N CB 0.172 38.874 38.487 0.358 0.000 1.188 687 N HN 0.600 nan 8.380 nan 0.000 0.512 688 T N -1.603 113.268 114.554 0.529 0.000 3.160 688 T HA -0.040 4.402 4.350 0.154 0.000 0.257 688 T C 0.492 175.332 174.700 0.234 0.000 1.147 688 T CA 0.655 62.975 62.100 0.366 0.000 1.064 688 T CB -0.305 68.700 68.868 0.228 0.000 0.949 688 T HN 0.627 nan 8.240 nan 0.000 0.526 689 E N 0.098 120.405 120.200 0.177 0.000 2.736 689 E HA 0.584 5.027 4.350 0.154 0.000 0.208 689 E C 0.667 177.100 176.600 -0.278 0.000 0.996 689 E CA 0.374 56.782 56.400 0.013 0.000 1.104 689 E CB -0.275 29.457 29.700 0.053 0.000 1.111 689 E HN 0.296 nan 8.360 nan 0.000 0.455 690 A N 0.937 123.747 122.820 -0.016 0.000 2.872 690 A HA -0.206 4.207 4.320 0.154 0.000 0.273 690 A C -0.606 176.948 177.584 -0.051 0.000 1.442 690 A CA 1.002 52.984 52.037 -0.091 0.000 0.801 690 A CB -2.271 16.373 19.000 -0.593 0.000 1.031 690 A HN 0.476 nan 8.150 nan 0.000 0.582 691 H N 0.023 119.236 119.070 0.237 0.000 2.597 691 H HA 0.410 5.091 4.556 0.209 0.000 0.303 691 H C -2.575 172.771 175.328 0.030 0.000 1.057 691 H CA -1.726 54.388 56.048 0.110 0.000 1.261 691 H CB 0.841 30.653 29.762 0.083 0.000 1.397 691 H HN 0.403 nan 8.280 nan 0.000 0.461 692 P HA 0.156 nan 4.420 nan 0.000 0.276 692 P C -0.366 176.885 177.300 -0.081 0.000 1.230 692 P CA -0.160 62.697 63.100 -0.405 0.000 0.776 692 P CB 1.329 32.528 31.700 -0.835 0.000 0.888 693 L N 4.937 126.150 121.223 -0.016 0.000 2.381 693 L HA 0.511 4.943 4.340 0.154 0.000 0.268 693 L C -2.285 174.555 176.870 -0.050 0.000 0.997 693 L CA -2.878 51.968 54.840 0.011 0.000 0.818 693 L CB 2.716 44.794 42.059 0.033 0.000 1.310 693 L HN 0.172 nan 8.230 nan 0.000 0.416 694 P HA 0.162 nan 4.420 nan 0.000 0.271 694 P C -0.482 176.709 177.300 -0.182 0.000 1.216 694 P CA -0.058 62.839 63.100 -0.339 0.000 0.776 694 P CB 0.894 32.363 31.700 -0.385 0.000 0.881 695 I N 2.732 123.159 120.570 -0.238 0.000 2.588 695 I HA 0.013 4.275 4.170 0.154 0.000 0.283 695 I C 0.615 176.732 176.117 0.001 0.000 1.119 695 I CA -0.190 60.989 61.300 -0.200 0.000 1.419 695 I CB 0.198 38.087 38.000 -0.185 0.000 1.394 695 I HN 0.274 nan 8.210 nan 0.000 0.562 696 W N 7.406 128.616 121.300 -0.151 0.000 1.564 696 W HA 0.461 5.217 4.660 0.160 0.000 0.480 696 W C 0.651 177.099 176.519 -0.118 0.000 0.699 696 W CA -0.256 57.018 57.345 -0.119 0.000 1.985 696 W CB -1.433 27.970 29.460 -0.094 0.000 1.738 696 W HN 0.674 nan 8.180 nan 0.000 0.218 697 T N 0.000 114.597 114.554 0.072 0.000 3.816 697 T HA 0.000 4.443 4.350 0.154 0.000 0.228 697 T CA 0.000 nan 62.100 nan 0.000 1.349 697 T CB 0.000 nan 68.868 nan 0.000 0.612 697 T HN 0.000 nan 8.240 nan 0.000 0.658