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 1j3k_1_D DATA FIRST_RESID 283 DATA SEQUENCE DDEEEDDFVY FNFNKEKEEK NKNSIHPNDF QIYNSLKYKY HPEYQYLNII DATA SEQUENCE YDIMMNGNKQ SDRTGVGVLS KFGYIMKFDL SQYFPLLTTK KLFLRGIIEE DATA SEQUENCE LLWFIRGETN GNTLLNKNVR IWEANGTREF LDNRKLFHRE VNDLGPIYGF DATA SEQUENCE QWRHFGAEYT NMYDNYENKG VDQLKNIINL IKNDPTSRRI LLCAWNVKDL DATA SEQUENCE DQMALPPCHI LCQFYVFDGK LSCIMYQRSC DLGLGVPFNI ASYSIFTHMI DATA SEQUENCE AQVCNLQPAQ FIHVLGNAHV YNNHIDSLKI QLNRIPYPFP TLKLNPDIKN DATA SEQUENCE IEDFTISDFT IQNYVHHEKI SMDMAA 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 283 D HA 0.000 nan 4.640 nan 0.000 0.175 283 D C 0.000 176.284 176.300 -0.027 0.000 2.045 283 D CA 0.000 53.988 54.000 -0.020 0.000 0.868 283 D CB 0.000 40.789 40.800 -0.018 0.000 0.688 284 D N 0.165 120.548 120.400 -0.029 0.000 2.392 284 D HA -0.135 4.534 4.640 0.049 0.000 0.228 284 D C 1.413 177.687 176.300 -0.045 0.000 1.003 284 D CA 0.481 54.458 54.000 -0.039 0.000 0.917 284 D CB 0.419 41.198 40.800 -0.035 0.000 0.890 284 D HN 0.149 nan 8.370 nan 0.000 0.532 285 E N 1.362 121.541 120.200 -0.035 0.000 2.045 285 E HA -0.253 4.126 4.350 0.049 0.000 0.212 285 E C 1.543 178.107 176.600 -0.060 0.000 1.039 285 E CA 1.523 57.902 56.400 -0.034 0.000 0.860 285 E CB -0.425 29.262 29.700 -0.022 0.000 0.776 285 E HN 0.425 nan 8.360 nan 0.000 0.467 286 E N 0.662 120.828 120.200 -0.057 0.000 2.510 286 E HA -0.107 4.272 4.350 0.049 0.000 0.202 286 E C 1.641 178.191 176.600 -0.083 0.000 1.072 286 E CA 0.338 56.694 56.400 -0.074 0.000 0.883 286 E CB -0.098 29.574 29.700 -0.047 0.000 0.818 286 E HN 0.355 nan 8.360 nan 0.000 0.548 287 E N 0.112 120.260 120.200 -0.087 0.000 2.076 287 E HA -0.122 4.257 4.350 0.049 0.000 0.190 287 E C 1.038 177.568 176.600 -0.116 0.000 0.979 287 E CA 0.789 57.143 56.400 -0.076 0.000 0.807 287 E CB 0.123 29.779 29.700 -0.073 0.000 0.761 287 E HN 0.236 nan 8.360 nan 0.000 0.454 288 D N 0.949 121.217 120.400 -0.221 0.000 2.144 288 D HA -0.127 4.542 4.640 0.049 0.000 0.200 288 D C 1.393 177.157 176.300 -0.893 0.000 0.978 288 D CA 0.841 54.559 54.000 -0.470 0.000 0.833 288 D CB -0.229 40.325 40.800 -0.409 0.000 0.961 288 D HN 0.054 nan 8.370 nan 0.000 0.470 289 D N -0.264 119.781 120.400 -0.592 0.000 2.123 289 D HA -0.166 4.504 4.640 0.049 0.000 0.196 289 D C 1.746 177.759 176.300 -0.478 0.000 0.992 289 D CA 0.449 54.120 54.000 -0.548 0.000 0.833 289 D CB -0.426 40.173 40.800 -0.334 0.000 0.954 289 D HN 0.209 nan 8.370 nan 0.000 0.455 290 F N 1.064 120.795 119.950 -0.365 0.000 2.171 290 F HA -0.200 4.356 4.527 0.049 0.000 0.300 290 F C 2.108 177.839 175.800 -0.115 0.000 1.090 290 F CA 0.958 58.850 58.000 -0.180 0.000 1.293 290 F CB -0.148 38.790 39.000 -0.103 0.000 1.013 290 F HN -0.196 nan 8.300 nan 0.000 0.486 291 V N -0.342 119.488 119.914 -0.139 0.000 2.358 291 V HA -0.311 3.838 4.120 0.049 0.000 0.246 291 V C 2.195 178.274 176.094 -0.026 0.000 1.047 291 V CA 1.822 64.055 62.300 -0.112 0.000 1.035 291 V CB -1.087 30.684 31.823 -0.086 0.000 0.658 291 V HN 0.325 nan 8.190 nan 0.000 0.452 292 Y N -0.942 119.338 120.300 -0.032 0.000 2.128 292 Y HA -0.173 4.407 4.550 0.049 0.000 0.284 292 Y C 2.355 178.386 175.900 0.219 0.000 1.154 292 Y CA 0.654 58.766 58.100 0.020 0.000 1.149 292 Y CB -1.378 37.026 38.460 -0.093 0.000 0.976 292 Y HN 0.196 nan 8.280 nan 0.000 0.505 293 F N 0.278 120.297 119.950 0.116 0.000 2.449 293 F HA -0.166 4.390 4.527 0.049 0.000 0.299 293 F C 1.551 177.412 175.800 0.100 0.000 1.092 293 F CA 0.741 58.798 58.000 0.094 0.000 1.446 293 F CB -0.791 38.184 39.000 -0.041 0.000 1.084 293 F HN 0.196 nan 8.300 nan 0.000 0.567 294 N N -0.186 118.622 118.700 0.181 0.000 2.235 294 N HA -0.035 4.734 4.740 0.049 0.000 0.209 294 N C 1.672 177.231 175.510 0.081 0.000 1.122 294 N CA 0.016 53.086 53.050 0.032 0.000 0.845 294 N CB -0.240 38.168 38.487 -0.132 0.000 1.004 294 N HN 0.293 nan 8.380 nan 0.000 0.499 295 F N 0.898 120.876 119.950 0.048 0.000 2.236 295 F HA -0.062 4.495 4.527 0.050 0.000 0.302 295 F C 1.210 177.023 175.800 0.023 0.000 1.073 295 F CA 0.909 58.939 58.000 0.050 0.000 1.336 295 F CB -0.751 38.292 39.000 0.071 0.000 1.040 295 F HN -0.136 nan 8.300 nan 0.000 0.507 296 N N 0.286 118.246 118.700 -1.234 0.000 2.295 296 N HA 0.045 4.815 4.740 0.049 0.000 0.221 296 N C -0.330 174.930 175.510 -0.417 0.000 1.129 296 N CA -0.116 52.353 53.050 -0.968 0.000 0.836 296 N CB -0.136 37.629 38.487 -1.203 0.000 1.040 296 N HN -0.028 nan 8.380 nan 0.000 0.494 297 K N 0.586 120.830 120.400 -0.259 0.000 2.219 297 K HA 0.080 4.429 4.320 0.049 0.000 0.258 297 K C 0.023 176.559 176.600 -0.107 0.000 1.008 297 K CA -0.208 55.993 56.287 -0.143 0.000 0.928 297 K CB 0.517 32.968 32.500 -0.082 0.000 0.983 297 K HN 0.250 nan 8.250 nan 0.000 0.484 298 E N 1.163 121.317 120.200 -0.076 0.000 2.338 298 E HA -0.014 4.366 4.350 0.049 0.000 0.272 298 E C -0.540 176.040 176.600 -0.035 0.000 1.029 298 E CA -0.072 56.294 56.400 -0.056 0.000 0.872 298 E CB 0.590 30.263 29.700 -0.046 0.000 1.015 298 E HN 0.227 nan 8.360 nan 0.000 0.417 299 K N 4.393 124.775 120.400 -0.029 0.000 2.127 299 K HA -0.025 4.325 4.320 0.049 0.000 0.261 299 K C 0.566 177.160 176.600 -0.010 0.000 1.129 299 K CA 0.110 56.388 56.287 -0.015 0.000 0.993 299 K CB 0.159 32.652 32.500 -0.013 0.000 1.410 299 K HN 0.631 nan 8.250 nan 0.000 0.380 300 E N 2.554 122.752 120.200 -0.004 0.000 2.463 300 E HA -0.172 4.208 4.350 0.049 0.000 0.201 300 E C 0.337 176.939 176.600 0.003 0.000 1.045 300 E CA 0.573 56.973 56.400 -0.001 0.000 0.872 300 E CB 0.353 30.059 29.700 0.010 0.000 0.797 300 E HN 0.556 nan 8.360 nan 0.000 0.538 301 E N 0.947 121.150 120.200 0.005 0.000 2.393 301 E HA -0.152 4.228 4.350 0.049 0.000 0.201 301 E C 0.408 177.009 176.600 0.002 0.000 1.025 301 E CA 0.781 57.185 56.400 0.007 0.000 0.856 301 E CB -0.153 29.551 29.700 0.008 0.000 0.771 301 E HN 0.138 nan 8.360 nan 0.000 0.526 302 K N 2.563 122.960 120.400 -0.004 0.000 2.276 302 K HA 0.026 4.375 4.320 0.049 0.000 0.285 302 K C -0.166 176.426 176.600 -0.013 0.000 1.062 302 K CA -0.501 55.780 56.287 -0.010 0.000 0.918 302 K CB 0.428 32.920 32.500 -0.014 0.000 1.055 302 K HN -0.089 nan 8.250 nan 0.000 0.477 303 N N 3.113 121.803 118.700 -0.016 0.000 2.497 303 N HA 0.130 4.899 4.740 0.049 0.000 0.271 303 N C -1.533 173.955 175.510 -0.037 0.000 1.142 303 N CA -0.366 52.668 53.050 -0.026 0.000 0.965 303 N CB 0.965 39.434 38.487 -0.030 0.000 1.077 303 N HN 0.315 nan 8.380 nan 0.000 0.462 304 K N 1.041 121.415 120.400 -0.044 0.000 2.469 304 K HA 0.504 4.854 4.320 0.049 0.000 0.254 304 K C -0.416 176.148 176.600 -0.060 0.000 0.939 304 K CA -0.872 55.385 56.287 -0.049 0.000 0.812 304 K CB 0.917 33.390 32.500 -0.045 0.000 1.301 304 K HN 0.395 nan 8.250 nan 0.000 0.433 305 N N 1.066 119.732 118.700 -0.056 0.000 2.782 305 N HA -0.220 4.550 4.740 0.049 0.000 0.251 305 N C -0.990 174.477 175.510 -0.072 0.000 1.101 305 N CA 1.348 54.365 53.050 -0.055 0.000 0.764 305 N CB -1.543 36.913 38.487 -0.051 0.000 1.122 305 N HN 1.133 nan 8.380 nan 0.000 0.561 306 S N -2.150 113.491 115.700 -0.099 0.000 3.550 306 S HA -0.237 4.263 4.470 0.049 0.000 0.372 306 S C 0.028 174.465 174.600 -0.272 0.000 0.966 306 S CA 0.749 58.848 58.200 -0.167 0.000 1.229 306 S CB -1.829 61.305 63.200 -0.110 0.000 0.917 306 S HN 0.399 nan 8.310 nan 0.000 0.496 307 I N 2.107 122.530 120.570 -0.246 0.000 2.404 307 I HA 0.434 4.633 4.170 0.049 0.000 0.293 307 I C 0.627 176.576 176.117 -0.280 0.000 0.992 307 I CA -0.744 60.430 61.300 -0.211 0.000 1.149 307 I CB 1.161 39.158 38.000 -0.004 0.000 1.315 307 I HN 0.425 nan 8.210 nan 0.000 0.446 308 H N 6.492 125.544 119.070 -0.030 0.000 2.489 308 H HA 0.259 4.844 4.556 0.049 0.000 0.322 308 H C -1.713 173.614 175.328 -0.003 0.000 1.091 308 H CA -1.396 54.639 56.048 -0.022 0.000 1.291 308 H CB 0.720 30.453 29.762 -0.048 0.000 1.436 308 H HN 0.319 nan 8.280 nan 0.000 0.480 309 P HA -0.300 nan 4.420 nan 0.000 0.218 309 P C 0.890 178.269 177.300 0.131 0.000 1.165 309 P CA 1.490 64.675 63.100 0.142 0.000 0.922 309 P CB 0.237 32.001 31.700 0.107 0.000 0.794 310 N N -0.896 117.852 118.700 0.080 0.000 2.635 310 N HA -0.117 4.652 4.740 0.049 0.000 0.191 310 N C 0.975 176.471 175.510 -0.023 0.000 1.155 310 N CA 0.754 53.827 53.050 0.039 0.000 0.927 310 N CB -0.603 37.892 38.487 0.012 0.000 0.976 310 N HN 0.235 nan 8.380 nan 0.000 0.448 311 D N -0.077 120.266 120.400 -0.096 0.000 2.178 311 D HA -0.093 4.576 4.640 0.049 0.000 0.201 311 D C 0.321 176.291 176.300 -0.549 0.000 0.980 311 D CA 0.992 54.766 54.000 -0.377 0.000 0.842 311 D CB -0.002 40.446 40.800 -0.586 0.000 0.948 311 D HN 0.242 nan 8.370 nan 0.000 0.472 312 F N 0.411 120.438 119.950 0.128 0.000 2.908 312 F HA 0.246 4.802 4.527 0.048 0.000 0.328 312 F C 1.701 177.591 175.800 0.149 0.000 1.211 312 F CA -0.596 57.501 58.000 0.161 0.000 1.291 312 F CB -0.114 39.049 39.000 0.271 0.000 0.962 312 F HN -0.196 nan 8.300 nan 0.000 0.505 313 Q N 0.990 120.900 119.800 0.183 0.000 2.030 313 Q HA -0.196 4.174 4.340 0.049 0.000 0.204 313 Q C 2.007 178.069 176.000 0.104 0.000 0.986 313 Q CA 2.398 58.272 55.803 0.119 0.000 0.843 313 Q CB -0.049 28.723 28.738 0.057 0.000 0.904 313 Q HN 0.555 nan 8.270 nan 0.000 0.420 314 I N -0.137 120.496 120.570 0.104 0.000 2.252 314 I HA -0.256 3.944 4.170 0.049 0.000 0.245 314 I C 2.335 178.504 176.117 0.086 0.000 1.102 314 I CA 1.206 62.548 61.300 0.071 0.000 1.385 314 I CB -0.464 37.573 38.000 0.062 0.000 1.064 314 I HN 0.361 nan 8.210 nan 0.000 0.414 315 Y N 2.353 122.678 120.300 0.041 0.000 2.128 315 Y HA -0.283 4.297 4.550 0.049 0.000 0.284 315 Y C 2.232 178.061 175.900 -0.118 0.000 1.154 315 Y CA 1.803 59.897 58.100 -0.011 0.000 1.149 315 Y CB -0.348 38.125 38.460 0.023 0.000 0.976 315 Y HN 0.170 nan 8.280 nan 0.000 0.505 316 N N -0.148 118.540 118.700 -0.020 0.000 2.515 316 N HA -0.081 4.688 4.740 0.049 0.000 0.185 316 N C 1.790 177.194 175.510 -0.177 0.000 1.109 316 N CA 1.028 53.976 53.050 -0.169 0.000 0.903 316 N CB -0.240 38.267 38.487 0.034 0.000 0.969 316 N HN 0.561 nan 8.380 nan 0.000 0.450 317 S N -0.446 115.172 115.700 -0.135 0.000 2.496 317 S HA 0.111 4.611 4.470 0.049 0.000 0.224 317 S C 0.879 175.361 174.600 -0.197 0.000 0.996 317 S CA -0.183 57.939 58.200 -0.130 0.000 0.927 317 S CB -0.043 63.114 63.200 -0.071 0.000 0.774 317 S HN 0.092 nan 8.310 nan 0.000 0.524 318 L N 1.581 122.640 121.223 -0.272 0.000 2.417 318 L HA 0.361 4.730 4.340 0.049 0.000 0.268 318 L C 1.479 178.103 176.870 -0.411 0.000 1.158 318 L CA -0.554 54.094 54.840 -0.320 0.000 0.819 318 L CB 0.830 42.665 42.059 -0.374 0.000 1.112 318 L HN 0.131 nan 8.230 nan 0.000 0.458 319 K N 2.273 122.406 120.400 -0.445 0.000 2.063 319 K HA 0.019 4.369 4.320 0.049 0.000 0.204 319 K C -0.371 175.700 176.600 -0.880 0.000 1.039 319 K CA 1.160 57.044 56.287 -0.670 0.000 0.957 319 K CB 0.080 32.132 32.500 -0.746 0.000 0.764 319 K HN 0.356 nan 8.250 nan 0.000 0.447 320 Y N 1.366 121.409 120.300 -0.428 0.000 2.356 320 Y HA 0.402 4.982 4.550 0.049 0.000 0.334 320 Y C -0.787 174.672 175.900 -0.736 0.000 0.958 320 Y CA -0.815 56.863 58.100 -0.702 0.000 1.196 320 Y CB 1.663 39.651 38.460 -0.788 0.000 1.137 320 Y HN -0.130 nan 8.280 nan 0.000 0.485 321 K N 3.978 123.984 120.400 -0.657 0.000 2.459 321 K HA 0.235 4.584 4.320 0.049 0.000 0.218 321 K C -0.645 175.807 176.600 -0.247 0.000 1.067 321 K CA -0.313 55.552 56.287 -0.704 0.000 1.045 321 K CB 0.333 32.002 32.500 -1.386 0.000 1.623 321 K HN 0.630 nan 8.250 nan 0.000 0.509 322 Y N -0.386 119.927 120.300 0.022 0.000 2.482 322 Y HA 0.010 4.590 4.550 0.049 0.000 0.270 322 Y C 1.044 177.044 175.900 0.167 0.000 1.152 322 Y CA -0.434 57.718 58.100 0.087 0.000 1.292 322 Y CB -0.419 38.068 38.460 0.045 0.000 1.070 322 Y HN 0.478 nan 8.280 nan 0.000 0.528 323 H N 3.144 122.394 119.070 0.299 0.000 2.928 323 H HA 0.004 4.590 4.556 0.050 0.000 0.338 323 H C -1.794 173.637 175.328 0.172 0.000 1.047 323 H CA -1.324 54.815 56.048 0.152 0.000 1.435 323 H CB 1.520 31.333 29.762 0.084 0.000 1.428 323 H HN 0.035 nan 8.280 nan 0.000 0.590 324 P HA -0.135 nan 4.420 nan 0.000 0.221 324 P C 1.159 178.775 177.300 0.527 0.000 1.145 324 P CA 1.320 64.588 63.100 0.280 0.000 0.795 324 P CB 0.127 31.995 31.700 0.280 0.000 0.775 325 E N -1.268 119.264 120.200 0.553 0.000 2.265 325 E HA -0.207 4.173 4.350 0.049 0.000 0.196 325 E C 1.130 177.848 176.600 0.197 0.000 0.996 325 E CA 0.747 57.379 56.400 0.387 0.000 0.832 325 E CB -0.471 29.252 29.700 0.037 0.000 0.756 325 E HN 0.245 nan 8.360 nan 0.000 0.491 326 Y N 0.941 121.413 120.300 0.287 0.000 2.497 326 Y HA -0.118 4.463 4.550 0.052 0.000 0.292 326 Y C 2.155 178.165 175.900 0.183 0.000 1.137 326 Y CA 1.121 59.339 58.100 0.197 0.000 1.285 326 Y CB -0.060 38.479 38.460 0.131 0.000 0.991 326 Y HN 0.145 nan 8.280 nan 0.000 0.556 327 Q N -1.531 118.463 119.800 0.322 0.000 2.124 327 Q HA -0.249 4.120 4.340 0.049 0.000 0.202 327 Q C 1.782 177.891 176.000 0.182 0.000 0.977 327 Q CA 1.823 57.745 55.803 0.200 0.000 0.850 327 Q CB -0.356 28.447 28.738 0.109 0.000 0.901 327 Q HN 0.659 nan 8.270 nan 0.000 0.429 328 Y N 0.913 121.312 120.300 0.164 0.000 2.176 328 Y HA -0.119 4.460 4.550 0.049 0.000 0.291 328 Y C 1.791 177.696 175.900 0.008 0.000 1.122 328 Y CA 1.130 59.283 58.100 0.088 0.000 1.128 328 Y CB -0.228 38.311 38.460 0.132 0.000 1.005 328 Y HN -0.043 nan 8.280 nan 0.000 0.509 329 L N 0.517 121.741 121.223 0.002 0.000 2.083 329 L HA -0.256 4.114 4.340 0.049 0.000 0.209 329 L C 1.967 178.784 176.870 -0.088 0.000 1.083 329 L CA 1.415 56.186 54.840 -0.114 0.000 0.752 329 L CB -0.725 41.346 42.059 0.021 0.000 0.899 329 L HN 0.282 nan 8.230 nan 0.000 0.433 330 N N 0.284 119.028 118.700 0.073 0.000 2.244 330 N HA -0.091 4.679 4.740 0.049 0.000 0.183 330 N C 1.879 177.357 175.510 -0.054 0.000 1.016 330 N CA 1.159 54.269 53.050 0.100 0.000 0.866 330 N CB -0.132 38.449 38.487 0.157 0.000 0.980 330 N HN 0.356 nan 8.380 nan 0.000 0.430 331 I N 0.628 121.055 120.570 -0.239 0.000 2.286 331 I HA -0.158 4.042 4.170 0.049 0.000 0.245 331 I C 1.952 177.826 176.117 -0.406 0.000 1.104 331 I CA 0.703 61.708 61.300 -0.493 0.000 1.397 331 I CB -0.065 37.472 38.000 -0.771 0.000 1.072 331 I HN 0.027 nan 8.210 nan 0.000 0.417 332 I N -0.243 120.082 120.570 -0.409 0.000 2.179 332 I HA -0.353 3.847 4.170 0.049 0.000 0.242 332 I C 2.613 178.585 176.117 -0.243 0.000 1.088 332 I CA 1.637 62.736 61.300 -0.335 0.000 1.357 332 I CB -0.443 37.322 38.000 -0.391 0.000 1.051 332 I HN 0.215 nan 8.210 nan 0.000 0.409 333 Y N 1.728 121.773 120.300 -0.425 0.000 2.165 333 Y HA -0.352 4.226 4.550 0.048 0.000 0.286 333 Y C 2.174 177.898 175.900 -0.293 0.000 1.155 333 Y CA 2.187 59.969 58.100 -0.529 0.000 1.164 333 Y CB -0.368 37.682 38.460 -0.683 0.000 0.978 333 Y HN 0.227 nan 8.280 nan 0.000 0.513 334 D N -0.123 120.214 120.400 -0.105 0.000 2.117 334 D HA -0.207 4.463 4.640 0.049 0.000 0.197 334 D C 2.075 178.315 176.300 -0.099 0.000 0.987 334 D CA 1.962 55.917 54.000 -0.075 0.000 0.829 334 D CB -0.333 40.515 40.800 0.079 0.000 0.961 334 D HN 0.489 nan 8.370 nan 0.000 0.460 335 I N -0.286 120.231 120.570 -0.089 0.000 2.252 335 I HA -0.234 3.965 4.170 0.049 0.000 0.245 335 I C 2.509 178.569 176.117 -0.095 0.000 1.102 335 I CA 0.735 62.007 61.300 -0.047 0.000 1.385 335 I CB -0.213 37.760 38.000 -0.045 0.000 1.064 335 I HN 0.107 nan 8.210 nan 0.000 0.414 336 M N -0.495 119.013 119.600 -0.152 0.000 2.117 336 M HA -0.220 4.290 4.480 0.049 0.000 0.262 336 M C 2.295 178.494 176.300 -0.170 0.000 1.065 336 M CA 1.683 56.908 55.300 -0.125 0.000 1.114 336 M CB -0.180 32.368 32.600 -0.086 0.000 1.361 336 M HN 0.221 nan 8.290 nan 0.000 0.408 337 M N -0.500 118.906 119.600 -0.324 0.000 2.236 337 M HA -0.047 4.462 4.480 0.049 0.000 0.266 337 M C 0.928 177.130 176.300 -0.162 0.000 1.070 337 M CA 1.320 56.441 55.300 -0.299 0.000 1.137 337 M CB -0.871 31.412 32.600 -0.528 0.000 1.378 337 M HN 0.271 nan 8.290 nan 0.000 0.426 338 N N -0.064 118.560 118.700 -0.127 0.000 2.159 338 N HA 0.159 4.928 4.740 0.049 0.000 0.217 338 N C 0.812 176.299 175.510 -0.038 0.000 1.223 338 N CA 0.121 53.132 53.050 -0.066 0.000 0.896 338 N CB 0.734 39.195 38.487 -0.044 0.000 1.064 338 N HN 0.191 nan 8.380 nan 0.000 0.518 339 G N 0.935 109.713 108.800 -0.037 0.000 2.690 339 G HA2 0.027 4.017 3.960 0.049 0.000 0.239 339 G HA3 0.027 4.017 3.960 0.049 0.000 0.239 339 G C 0.090 174.978 174.900 -0.021 0.000 1.233 339 G CA -0.158 44.934 45.100 -0.014 0.000 0.847 339 G HN 0.097 nan 8.290 nan 0.000 0.588 340 N N 0.315 119.006 118.700 -0.016 0.000 2.421 340 N HA 0.208 4.977 4.740 0.049 0.000 0.285 340 N C -0.353 175.139 175.510 -0.030 0.000 1.027 340 N CA -0.329 52.705 53.050 -0.026 0.000 0.918 340 N CB 1.973 40.442 38.487 -0.031 0.000 1.152 340 N HN 0.393 nan 8.380 nan 0.000 0.485 341 K N 2.167 122.548 120.400 -0.031 0.000 2.339 341 K HA 0.203 4.553 4.320 0.049 0.000 0.286 341 K C -0.034 176.544 176.600 -0.037 0.000 1.050 341 K CA 0.051 56.320 56.287 -0.031 0.000 0.956 341 K CB 0.741 33.225 32.500 -0.026 0.000 0.990 341 K HN 0.440 nan 8.250 nan 0.000 0.475 342 Q N 0.654 120.428 119.800 -0.043 0.000 2.511 342 Q HA 0.247 4.616 4.340 0.049 0.000 0.289 342 Q C -0.861 175.111 176.000 -0.048 0.000 1.021 342 Q CA -0.851 54.922 55.803 -0.050 0.000 0.785 342 Q CB 2.260 30.958 28.738 -0.066 0.000 1.472 342 Q HN 0.756 nan 8.270 nan 0.000 0.411 343 S N 0.059 115.733 115.700 -0.042 0.000 2.713 343 S HA 0.677 5.176 4.470 0.049 0.000 0.277 343 S C -0.616 173.957 174.600 -0.045 0.000 1.168 343 S CA -0.495 57.687 58.200 -0.030 0.000 0.994 343 S CB 1.310 64.497 63.200 -0.021 0.000 1.054 343 S HN 0.710 nan 8.310 nan 0.000 0.555 344 D N -1.315 119.069 120.400 -0.026 0.000 2.665 344 D HA 0.215 4.884 4.640 0.049 0.000 0.287 344 D C 0.646 176.947 176.300 0.001 0.000 1.266 344 D CA -0.890 53.089 54.000 -0.035 0.000 0.830 344 D CB 1.161 41.918 40.800 -0.072 0.000 1.356 344 D HN 0.563 nan 8.370 nan 0.000 0.437 345 R N -0.413 120.091 120.500 0.007 0.000 2.133 345 R HA -0.195 4.175 4.340 0.049 0.000 0.247 345 R C 1.879 178.195 176.300 0.027 0.000 1.151 345 R CA 2.860 58.971 56.100 0.019 0.000 0.971 345 R CB -0.676 29.643 30.300 0.032 0.000 0.866 345 R HN 0.665 nan 8.270 nan 0.000 0.447 346 T N -3.860 110.726 114.554 0.052 0.000 2.995 346 T HA 0.116 4.495 4.350 0.049 0.000 0.269 346 T C 1.517 176.226 174.700 0.014 0.000 1.091 346 T CA 1.103 63.222 62.100 0.031 0.000 1.128 346 T CB 0.137 69.010 68.868 0.008 0.000 0.891 346 T HN 0.524 nan 8.240 nan 0.000 0.492 347 G N 0.034 108.850 108.800 0.027 0.000 2.217 347 G HA2 -0.317 3.672 3.960 0.049 0.000 0.246 347 G HA3 -0.317 3.672 3.960 0.049 0.000 0.246 347 G C 1.005 175.917 174.900 0.020 0.000 0.990 347 G CA 0.297 45.405 45.100 0.014 0.000 0.627 347 G HN 0.585 nan 8.290 nan 0.000 0.522 348 V N 0.966 120.901 119.914 0.034 0.000 2.515 348 V HA 0.394 4.543 4.120 0.049 0.000 0.250 348 V C 1.941 178.080 176.094 0.076 0.000 1.058 348 V CA 2.209 64.534 62.300 0.040 0.000 1.064 348 V CB -1.083 30.745 31.823 0.009 0.000 0.675 348 V HN 2.269 nan 8.190 nan 0.000 0.461 349 G N -0.256 108.601 108.800 0.096 0.000 2.712 349 G HA2 0.156 4.146 3.960 0.049 0.000 0.686 349 G HA3 0.156 4.146 3.960 0.049 0.000 0.686 349 G C -0.772 174.149 174.900 0.034 0.000 1.321 349 G CA -0.187 44.938 45.100 0.041 0.000 0.813 349 G HN 1.373 nan 8.290 nan 0.000 0.599 350 V N -1.523 118.363 119.914 -0.045 0.000 3.203 350 V HA 0.904 5.053 4.120 0.049 0.000 0.305 350 V C -0.327 175.732 176.094 -0.057 0.000 1.361 350 V CA -1.393 60.851 62.300 -0.093 0.000 1.066 350 V CB 1.920 33.585 31.823 -0.263 0.000 1.085 350 V HN 1.256 nan 8.190 nan 0.000 0.456 351 L N 2.435 123.632 121.223 -0.043 0.000 2.333 351 L HA 0.863 5.233 4.340 0.049 0.000 0.280 351 L C -0.129 176.740 176.870 -0.001 0.000 1.004 351 L CA -0.139 54.689 54.840 -0.021 0.000 0.820 351 L CB 1.897 43.947 42.059 -0.014 0.000 1.247 351 L HN 1.124 nan 8.230 nan 0.000 0.416 352 S N 2.926 118.634 115.700 0.013 0.000 2.588 352 S HA 0.772 5.272 4.470 0.049 0.000 0.275 352 S C -1.086 173.558 174.600 0.073 0.000 1.130 352 S CA -0.998 57.239 58.200 0.062 0.000 0.855 352 S CB 3.052 66.284 63.200 0.054 0.000 1.116 352 S HN 0.417 nan 8.310 nan 0.000 0.472 353 K N 0.180 120.663 120.400 0.138 0.000 2.495 353 K HA 0.571 4.920 4.320 0.049 0.000 0.268 353 K C -2.076 174.639 176.600 0.191 0.000 1.008 353 K CA -0.550 55.815 56.287 0.129 0.000 0.882 353 K CB 1.966 34.569 32.500 0.171 0.000 1.443 353 K HN 0.679 nan 8.250 nan 0.000 0.447 354 F N 0.336 120.205 119.950 -0.134 0.000 2.499 354 F HA 0.479 5.035 4.527 0.048 0.000 0.333 354 F C -0.040 175.603 175.800 -0.263 0.000 1.138 354 F CA -0.362 57.556 58.000 -0.136 0.000 0.945 354 F CB 1.571 40.523 39.000 -0.080 0.000 1.181 354 F HN 0.685 nan 8.300 nan 0.000 0.435 355 G N 4.768 113.283 108.800 -0.475 0.000 3.110 355 G HA2 -0.113 3.877 3.960 0.049 0.000 0.506 355 G HA3 -0.113 3.877 3.960 0.049 0.000 0.506 355 G C -1.804 172.761 174.900 -0.558 0.000 1.077 355 G CA -0.720 44.072 45.100 -0.515 0.000 0.960 355 G HN 0.710 nan 8.290 nan 0.000 0.434 356 Y N 0.543 120.737 120.300 -0.177 0.000 2.588 356 Y HA 0.803 5.383 4.550 0.051 0.000 0.343 356 Y C 0.323 176.132 175.900 -0.152 0.000 1.065 356 Y CA -1.093 56.925 58.100 -0.138 0.000 1.038 356 Y CB 2.242 40.623 38.460 -0.131 0.000 1.297 356 Y HN 0.752 nan 8.280 nan 0.000 0.467 357 I N 2.491 123.103 120.570 0.070 0.000 2.619 357 I HA 0.607 4.807 4.170 0.049 0.000 0.292 357 I C -1.773 174.308 176.117 -0.061 0.000 1.100 357 I CA -0.711 60.570 61.300 -0.032 0.000 1.043 357 I CB 1.382 39.347 38.000 -0.058 0.000 1.239 357 I HN 0.656 nan 8.210 nan 0.000 0.420 358 M N 6.752 126.278 119.600 -0.123 0.000 2.530 358 M HA 0.542 5.051 4.480 0.049 0.000 0.307 358 M C -1.357 174.697 176.300 -0.411 0.000 1.161 358 M CA -0.760 54.392 55.300 -0.246 0.000 0.903 358 M CB 2.603 35.108 32.600 -0.160 0.000 1.711 358 M HN 0.363 nan 8.290 nan 0.000 0.451 359 K N 2.018 122.053 120.400 -0.607 0.000 2.482 359 K HA 0.634 4.984 4.320 0.049 0.000 0.251 359 K C -1.855 174.362 176.600 -0.639 0.000 0.936 359 K CA -0.467 55.532 56.287 -0.481 0.000 0.791 359 K CB 2.348 34.704 32.500 -0.240 0.000 1.213 359 K HN 0.401 nan 8.250 nan 0.000 0.428 360 F N 0.980 120.991 119.950 0.102 0.000 2.507 360 F HA 0.159 4.717 4.527 0.052 0.000 0.325 360 F C 0.301 176.146 175.800 0.076 0.000 1.116 360 F CA -1.036 57.097 58.000 0.222 0.000 0.930 360 F CB 1.421 40.583 39.000 0.270 0.000 1.146 360 F HN 0.397 nan 8.300 nan 0.000 0.447 361 D N 4.187 124.652 120.400 0.108 0.000 2.453 361 D HA 0.179 4.848 4.640 0.049 0.000 0.223 361 D C 1.069 177.095 176.300 -0.457 0.000 1.183 361 D CA 0.191 54.093 54.000 -0.165 0.000 0.933 361 D CB 0.518 41.250 40.800 -0.114 0.000 1.038 361 D HN 0.562 nan 8.370 nan 0.000 0.513 362 L N 2.245 123.373 121.223 -0.157 0.000 2.265 362 L HA -0.171 4.199 4.340 0.049 0.000 0.215 362 L C 2.311 179.119 176.870 -0.103 0.000 1.117 362 L CA 0.985 55.766 54.840 -0.099 0.000 0.782 362 L CB -0.502 41.563 42.059 0.010 0.000 0.914 362 L HN 0.342 nan 8.230 nan 0.000 0.441 363 S N -1.305 114.328 115.700 -0.112 0.000 2.515 363 S HA -0.093 4.407 4.470 0.049 0.000 0.231 363 S C 1.731 176.305 174.600 -0.043 0.000 0.987 363 S CA 0.412 58.582 58.200 -0.050 0.000 0.936 363 S CB 0.028 63.213 63.200 -0.025 0.000 0.766 363 S HN 0.442 nan 8.310 nan 0.000 0.528 364 Q N -0.124 119.576 119.800 -0.168 0.000 2.350 364 Q HA 0.322 4.691 4.340 0.049 0.000 0.225 364 Q C -0.461 175.611 176.000 0.119 0.000 0.878 364 Q CA 0.293 56.072 55.803 -0.040 0.000 0.935 364 Q CB 0.639 29.402 28.738 0.043 0.000 1.099 364 Q HN 0.899 nan 8.270 nan 0.000 0.527 365 Y N -3.671 116.753 120.300 0.206 0.000 2.814 365 Y HA 0.536 5.116 4.550 0.049 0.000 0.348 365 Y C -1.782 174.219 175.900 0.168 0.000 1.245 365 Y CA -2.219 56.017 58.100 0.228 0.000 1.086 365 Y CB 0.240 38.895 38.460 0.325 0.000 1.373 365 Y HN -0.174 nan 8.280 nan 0.000 0.451 366 F N 4.841 124.909 119.950 0.196 0.000 2.375 366 F HA 0.627 5.182 4.527 0.046 0.000 0.361 366 F C -2.356 173.253 175.800 -0.319 0.000 1.117 366 F CA -3.193 54.794 58.000 -0.021 0.000 1.037 366 F CB 2.115 41.071 39.000 -0.074 0.000 1.192 366 F HN 0.308 nan 8.300 nan 0.000 0.452 367 P HA -0.014 nan 4.420 nan 0.000 0.237 367 P C -0.520 176.051 177.300 -1.215 0.000 1.701 367 P CA 0.122 62.280 63.100 -1.570 0.000 0.955 367 P CB -0.040 30.909 31.700 -1.250 0.000 1.937 368 L N 1.937 122.695 121.223 -0.776 0.000 2.283 368 L HA 0.191 4.561 4.340 0.049 0.000 0.287 368 L C 0.361 177.239 176.870 0.013 0.000 1.073 368 L CA -0.677 53.975 54.840 -0.313 0.000 0.822 368 L CB 0.098 42.050 42.059 -0.179 0.000 1.186 368 L HN 0.044 nan 8.230 nan 0.000 0.436 369 L N 4.363 125.563 121.223 -0.038 0.000 2.573 369 L HA -0.023 4.347 4.340 0.049 0.000 0.290 369 L C 1.339 178.396 176.870 0.311 0.000 1.247 369 L CA 0.796 55.710 54.840 0.124 0.000 0.876 369 L CB 0.047 42.011 42.059 -0.160 0.000 1.123 369 L HN 0.845 nan 8.230 nan 0.000 0.505 370 T N -4.460 110.285 114.554 0.319 0.000 3.010 370 T HA -0.021 4.359 4.350 0.049 0.000 0.257 370 T C 1.243 176.129 174.700 0.309 0.000 1.020 370 T CA 0.309 62.629 62.100 0.367 0.000 0.938 370 T CB -0.056 69.029 68.868 0.362 0.000 1.049 370 T HN 0.723 nan 8.240 nan 0.000 0.522 371 T N 0.432 115.057 114.554 0.119 0.000 3.252 371 T HA 0.283 4.663 4.350 0.049 0.000 0.250 371 T C 0.245 174.956 174.700 0.019 0.000 1.123 371 T CA -0.355 61.742 62.100 -0.005 0.000 1.006 371 T CB -0.670 68.101 68.868 -0.162 0.000 0.992 371 T HN 0.828 nan 8.240 nan 0.000 0.547 372 K N -0.610 119.846 120.400 0.095 0.000 2.660 372 K HA 0.359 4.709 4.320 0.049 0.000 0.285 372 K C -1.740 174.860 176.600 0.000 0.000 0.997 372 K CA -1.149 55.162 56.287 0.040 0.000 0.861 372 K CB 1.194 33.673 32.500 -0.035 0.000 1.469 372 K HN -0.052 nan 8.250 nan 0.000 0.395 373 K N 2.752 123.081 120.400 -0.118 0.000 2.276 373 K HA 0.349 4.699 4.320 0.049 0.000 0.283 373 K C -1.125 175.278 176.600 -0.328 0.000 1.044 373 K CA -0.489 55.571 56.287 -0.378 0.000 0.944 373 K CB 0.548 32.693 32.500 -0.592 0.000 1.012 373 K HN 0.562 nan 8.250 nan 0.000 0.472 374 L N 4.541 125.622 121.223 -0.236 0.000 2.386 374 L HA 0.486 4.855 4.340 0.049 0.000 0.271 374 L C -0.999 175.810 176.870 -0.102 0.000 0.993 374 L CA -1.035 53.680 54.840 -0.208 0.000 0.819 374 L CB 1.300 43.210 42.059 -0.247 0.000 1.294 374 L HN 0.527 nan 8.230 nan 0.000 0.414 375 F N 2.557 122.592 119.950 0.142 0.000 2.450 375 F HA 0.454 4.990 4.527 0.016 0.000 0.332 375 F C 0.733 176.596 175.800 0.106 0.000 1.093 375 F CA -0.621 57.436 58.000 0.094 0.000 1.003 375 F CB 1.582 40.625 39.000 0.071 0.000 1.151 375 F HN 0.279 nan 8.300 nan 0.000 0.474 376 L N 1.822 123.173 121.223 0.214 0.000 2.701 376 L HA 0.232 4.601 4.340 0.049 0.000 0.238 376 L C 2.275 179.097 176.870 -0.080 0.000 1.106 376 L CA 0.051 54.919 54.840 0.047 0.000 0.898 376 L CB -0.060 41.976 42.059 -0.040 0.000 1.188 376 L HN 0.640 nan 8.230 nan 0.000 0.508 377 R N 1.178 121.623 120.500 -0.092 0.000 2.096 377 R HA -0.174 4.195 4.340 0.049 0.000 0.240 377 R C 2.135 178.321 176.300 -0.191 0.000 1.139 377 R CA 1.972 57.978 56.100 -0.156 0.000 0.952 377 R CB -0.368 29.835 30.300 -0.161 0.000 0.854 377 R HN 0.358 nan 8.270 nan 0.000 0.436 378 G N 1.614 110.305 108.800 -0.182 0.000 2.421 378 G HA2 -0.255 3.735 3.960 0.049 0.000 0.216 378 G HA3 -0.255 3.735 3.960 0.049 0.000 0.216 378 G C 1.507 176.250 174.900 -0.262 0.000 1.171 378 G CA 1.091 46.056 45.100 -0.225 0.000 0.775 378 G HN 0.551 nan 8.290 nan 0.000 0.543 379 I N -1.659 118.764 120.570 -0.246 0.000 2.546 379 I HA 0.076 4.275 4.170 0.049 0.000 0.255 379 I C 2.431 178.366 176.117 -0.302 0.000 1.163 379 I CA 0.801 61.948 61.300 -0.255 0.000 1.457 379 I CB -0.248 37.658 38.000 -0.156 0.000 1.092 379 I HN 0.093 nan 8.210 nan 0.000 0.434 380 I N 1.252 121.625 120.570 -0.330 0.000 2.353 380 I HA -0.148 4.051 4.170 0.049 0.000 0.248 380 I C 2.624 178.518 176.117 -0.371 0.000 1.119 380 I CA 1.023 62.044 61.300 -0.464 0.000 1.417 380 I CB -0.418 37.179 38.000 -0.672 0.000 1.078 380 I HN 0.228 nan 8.210 nan 0.000 0.421 381 E N 0.712 120.735 120.200 -0.295 0.000 2.106 381 E HA -0.261 4.118 4.350 0.049 0.000 0.192 381 E C 1.940 178.388 176.600 -0.253 0.000 0.984 381 E CA 1.028 57.291 56.400 -0.228 0.000 0.806 381 E CB -0.208 29.360 29.700 -0.221 0.000 0.750 381 E HN 0.534 nan 8.360 nan 0.000 0.458 382 E N 0.517 120.505 120.200 -0.353 0.000 2.085 382 E HA -0.197 4.182 4.350 0.049 0.000 0.194 382 E C 2.144 178.336 176.600 -0.679 0.000 0.994 382 E CA 0.677 56.792 56.400 -0.476 0.000 0.801 382 E CB -0.010 29.412 29.700 -0.465 0.000 0.743 382 E HN 0.056 nan 8.360 nan 0.000 0.453 383 L N 0.861 121.759 121.223 -0.542 0.000 2.056 383 L HA -0.129 4.241 4.340 0.049 0.000 0.207 383 L C 2.205 179.016 176.870 -0.098 0.000 1.078 383 L CA 1.417 56.026 54.840 -0.386 0.000 0.749 383 L CB -0.318 41.578 42.059 -0.271 0.000 0.901 383 L HN 0.228 nan 8.230 nan 0.000 0.433 384 L N -2.524 118.665 121.223 -0.057 0.000 2.141 384 L HA -0.211 4.158 4.340 0.049 0.000 0.209 384 L C 2.323 179.291 176.870 0.164 0.000 1.094 384 L CA 1.229 56.127 54.840 0.097 0.000 0.763 384 L CB -0.715 41.398 42.059 0.090 0.000 0.908 384 L HN 0.488 nan 8.230 nan 0.000 0.437 385 W N 0.584 121.803 121.300 -0.136 0.000 2.381 385 W HA -0.189 4.504 4.660 0.055 0.000 0.301 385 W C 2.213 178.731 176.519 -0.002 0.000 1.205 385 W CA 1.097 58.380 57.345 -0.104 0.000 1.285 385 W CB -0.207 29.125 29.460 -0.213 0.000 1.133 385 W HN -0.033 nan 8.180 nan 0.000 0.521 386 F N 0.742 120.649 119.950 -0.073 0.000 2.102 386 F HA -0.174 4.384 4.527 0.051 0.000 0.298 386 F C 2.294 178.013 175.800 -0.135 0.000 1.105 386 F CA 1.312 59.079 58.000 -0.388 0.000 1.239 386 F CB -1.540 37.061 39.000 -0.664 0.000 0.991 386 F HN -0.144 nan 8.300 nan 0.000 0.474 387 I N -0.308 120.441 120.570 0.300 0.000 2.335 387 I HA -0.280 3.919 4.170 0.049 0.000 0.251 387 I C 2.270 178.511 176.117 0.207 0.000 1.129 387 I CA 1.200 62.706 61.300 0.343 0.000 1.402 387 I CB -0.402 37.819 38.000 0.369 0.000 1.069 387 I HN 0.049 nan 8.210 nan 0.000 0.424 388 R N 0.729 121.312 120.500 0.138 0.000 2.316 388 R HA 0.032 4.401 4.340 0.049 0.000 0.202 388 R C 1.468 177.802 176.300 0.058 0.000 1.029 388 R CA 0.728 56.890 56.100 0.104 0.000 1.018 388 R CB -0.104 30.260 30.300 0.106 0.000 0.888 388 R HN 0.530 nan 8.270 nan 0.000 0.471 389 G N 1.549 110.348 108.800 -0.002 0.000 2.143 389 G HA2 -0.290 3.700 3.960 0.049 0.000 0.248 389 G HA3 -0.290 3.700 3.960 0.049 0.000 0.248 389 G C -0.202 174.650 174.900 -0.081 0.000 0.991 389 G CA 0.018 45.100 45.100 -0.029 0.000 0.689 389 G HN 0.385 nan 8.290 nan 0.000 0.522 390 E N -0.127 119.900 120.200 -0.289 0.000 2.390 390 E HA 0.442 4.822 4.350 0.049 0.000 0.261 390 E C 1.331 177.515 176.600 -0.694 0.000 1.076 390 E CA 0.619 56.771 56.400 -0.414 0.000 0.905 390 E CB 0.535 29.940 29.700 -0.492 0.000 0.984 390 E HN 0.465 nan 8.360 nan 0.000 0.427 391 T N -1.917 112.440 114.554 -0.329 0.000 3.144 391 T HA 0.037 4.417 4.350 0.049 0.000 0.290 391 T C 0.165 174.857 174.700 -0.014 0.000 0.966 391 T CA -0.564 61.364 62.100 -0.286 0.000 0.907 391 T CB 0.089 68.883 68.868 -0.123 0.000 1.152 391 T HN 0.168 nan 8.240 nan 0.000 0.532 392 N N 1.869 120.637 118.700 0.113 0.000 2.415 392 N HA 0.324 5.093 4.740 0.049 0.000 0.246 392 N C 1.469 177.160 175.510 0.302 0.000 1.078 392 N CA 0.055 53.192 53.050 0.145 0.000 0.942 392 N CB 1.093 39.605 38.487 0.042 0.000 1.140 392 N HN 0.367 nan 8.380 nan 0.000 0.501 393 G N 3.375 112.278 108.800 0.171 0.000 2.470 393 G HA2 -0.245 3.745 3.960 0.049 0.000 0.220 393 G HA3 -0.245 3.745 3.960 0.049 0.000 0.220 393 G C 1.216 176.093 174.900 -0.037 0.000 1.121 393 G CA 0.429 45.557 45.100 0.046 0.000 0.766 393 G HN 0.660 nan 8.290 nan 0.000 0.553 394 N N 0.005 118.715 118.700 0.017 0.000 2.244 394 N HA -0.072 4.698 4.740 0.049 0.000 0.183 394 N C 2.149 177.648 175.510 -0.019 0.000 1.016 394 N CA 1.363 54.417 53.050 0.007 0.000 0.866 394 N CB -0.114 38.406 38.487 0.055 0.000 0.980 394 N HN 0.167 nan 8.380 nan 0.000 0.430 395 T N 1.062 115.618 114.554 0.004 0.000 2.759 395 T HA -0.070 4.310 4.350 0.049 0.000 0.269 395 T C 1.845 176.444 174.700 -0.168 0.000 1.042 395 T CA 0.823 62.915 62.100 -0.014 0.000 1.140 395 T CB -0.155 68.789 68.868 0.127 0.000 0.864 395 T HN 0.176 nan 8.240 nan 0.000 0.455 396 L N 0.214 121.225 121.223 -0.353 0.000 2.068 396 L HA 0.072 4.442 4.340 0.049 0.000 0.204 396 L C 2.464 179.191 176.870 -0.238 0.000 1.076 396 L CA 0.902 55.486 54.840 -0.426 0.000 0.753 396 L CB -0.568 41.080 42.059 -0.685 0.000 0.910 396 L HN 0.238 nan 8.230 nan 0.000 0.439 397 L N -0.038 121.079 121.223 -0.176 0.000 2.079 397 L HA -0.220 4.150 4.340 0.049 0.000 0.210 397 L C 2.034 178.855 176.870 -0.082 0.000 1.081 397 L CA 0.973 55.747 54.840 -0.109 0.000 0.752 397 L CB -0.721 41.297 42.059 -0.068 0.000 0.896 397 L HN 0.381 nan 8.230 nan 0.000 0.433 398 N N 0.433 119.091 118.700 -0.069 0.000 2.520 398 N HA -0.104 4.665 4.740 0.049 0.000 0.185 398 N C 1.138 176.613 175.510 -0.058 0.000 1.068 398 N CA 0.995 54.017 53.050 -0.046 0.000 0.911 398 N CB 0.029 38.503 38.487 -0.021 0.000 0.961 398 N HN 0.421 nan 8.380 nan 0.000 0.446 399 K N 0.306 120.653 120.400 -0.088 0.000 2.399 399 K HA 0.201 4.550 4.320 0.049 0.000 0.204 399 K C -0.242 176.294 176.600 -0.107 0.000 1.023 399 K CA -0.236 55.996 56.287 -0.093 0.000 1.127 399 K CB 0.489 32.921 32.500 -0.113 0.000 0.856 399 K HN -0.044 nan 8.250 nan 0.000 0.514 400 N N 0.760 119.400 118.700 -0.101 0.000 2.747 400 N HA -0.147 4.623 4.740 0.049 0.000 0.249 400 N C -1.134 174.300 175.510 -0.128 0.000 1.107 400 N CA 0.601 53.590 53.050 -0.102 0.000 0.707 400 N CB -1.103 37.330 38.487 -0.089 0.000 1.054 400 N HN -0.052 nan 8.380 nan 0.000 0.555 401 V N 1.167 120.986 119.914 -0.157 0.000 2.328 401 V HA 0.256 4.405 4.120 0.049 0.000 0.278 401 V C 1.256 177.245 176.094 -0.175 0.000 1.021 401 V CA -0.329 61.858 62.300 -0.189 0.000 0.838 401 V CB 1.598 33.275 31.823 -0.245 0.000 0.999 401 V HN 0.121 nan 8.190 nan 0.000 0.447 402 R N 3.500 123.910 120.500 -0.149 0.000 2.507 402 R HA 0.365 4.735 4.340 0.049 0.000 0.298 402 R C 1.368 177.591 176.300 -0.130 0.000 0.999 402 R CA -0.117 55.909 56.100 -0.122 0.000 1.082 402 R CB 0.244 30.486 30.300 -0.096 0.000 1.246 402 R HN 0.655 nan 8.270 nan 0.000 0.553 403 I N -0.378 120.095 120.570 -0.161 0.000 2.194 403 I HA -0.277 3.922 4.170 0.049 0.000 0.246 403 I C 1.088 177.038 176.117 -0.278 0.000 1.093 403 I CA 1.847 63.009 61.300 -0.230 0.000 1.355 403 I CB -0.030 37.831 38.000 -0.232 0.000 1.046 403 I HN 0.319 nan 8.210 nan 0.000 0.413 404 W N 0.573 121.749 121.300 -0.207 0.000 3.239 404 W HA 0.143 4.833 4.660 0.050 0.000 0.348 404 W C 2.145 178.559 176.519 -0.176 0.000 1.183 404 W CA -0.286 56.961 57.345 -0.163 0.000 1.819 404 W CB -0.214 29.168 29.460 -0.129 0.000 1.091 404 W HN 0.098 nan 8.180 nan 0.000 0.629 405 E N 1.216 121.411 120.200 -0.007 0.000 2.038 405 E HA -0.261 4.119 4.350 0.049 0.000 0.195 405 E C 2.312 178.864 176.600 -0.080 0.000 1.000 405 E CA 2.046 58.424 56.400 -0.036 0.000 0.803 405 E CB -0.075 29.594 29.700 -0.052 0.000 0.750 405 E HN 0.150 nan 8.360 nan 0.000 0.448 406 A N 1.017 123.752 122.820 -0.141 0.000 1.972 406 A HA -0.184 4.166 4.320 0.049 0.000 0.219 406 A C 1.814 179.131 177.584 -0.445 0.000 1.169 406 A CA 1.552 53.473 52.037 -0.193 0.000 0.635 406 A CB -0.528 18.368 19.000 -0.173 0.000 0.810 406 A HN 0.295 nan 8.150 nan 0.000 0.446 407 N N -0.050 118.301 118.700 -0.582 0.000 2.512 407 N HA -0.041 4.728 4.740 0.049 0.000 0.183 407 N C 1.347 176.619 175.510 -0.397 0.000 1.073 407 N CA 1.133 53.568 53.050 -1.026 0.000 0.911 407 N CB -0.194 38.011 38.487 -0.470 0.000 0.964 407 N HN 0.487 nan 8.380 nan 0.000 0.447 408 G N 0.085 108.819 108.800 -0.110 0.000 3.393 408 G HA2 0.014 4.003 3.960 0.049 0.000 0.255 408 G HA3 0.014 4.003 3.960 0.049 0.000 0.255 408 G C 0.381 175.324 174.900 0.072 0.000 1.097 408 G CA -0.129 44.997 45.100 0.043 0.000 0.780 408 G HN 0.284 nan 8.290 nan 0.000 0.540 409 T N -2.199 112.404 114.554 0.081 0.000 2.868 409 T HA 0.291 4.670 4.350 0.049 0.000 0.292 409 T C 1.507 176.286 174.700 0.131 0.000 1.028 409 T CA -0.438 61.723 62.100 0.101 0.000 1.059 409 T CB 2.174 71.101 68.868 0.098 0.000 0.991 409 T HN 0.068 nan 8.240 nan 0.000 0.531 410 R N 1.203 121.759 120.500 0.093 0.000 2.113 410 R HA -0.166 4.204 4.340 0.049 0.000 0.244 410 R C 2.004 178.354 176.300 0.082 0.000 1.142 410 R CA 2.179 58.328 56.100 0.081 0.000 0.953 410 R CB -0.979 29.362 30.300 0.067 0.000 0.860 410 R HN 0.846 nan 8.270 nan 0.000 0.438 411 E N -0.594 119.660 120.200 0.090 0.000 2.077 411 E HA -0.131 4.249 4.350 0.049 0.000 0.193 411 E C 1.709 178.346 176.600 0.062 0.000 0.989 411 E CA 1.481 57.925 56.400 0.073 0.000 0.800 411 E CB -0.473 29.272 29.700 0.075 0.000 0.746 411 E HN 0.384 nan 8.360 nan 0.000 0.452 412 F N 0.607 120.551 119.950 -0.010 0.000 2.146 412 F HA -0.099 4.459 4.527 0.051 0.000 0.298 412 F C 1.740 177.510 175.800 -0.050 0.000 1.096 412 F CA 1.194 59.182 58.000 -0.020 0.000 1.275 412 F CB -0.017 38.983 39.000 -0.001 0.000 1.008 412 F HN -0.045 nan 8.300 nan 0.000 0.480 413 L N -0.347 120.968 121.223 0.153 0.000 2.056 413 L HA -0.198 4.171 4.340 0.049 0.000 0.207 413 L C 2.070 178.809 176.870 -0.217 0.000 1.078 413 L CA 1.254 56.101 54.840 0.011 0.000 0.749 413 L CB -0.794 41.294 42.059 0.048 0.000 0.901 413 L HN 0.039 nan 8.230 nan 0.000 0.433 414 D N -0.153 120.135 120.400 -0.187 0.000 2.144 414 D HA -0.192 4.478 4.640 0.049 0.000 0.199 414 D C 1.888 177.957 176.300 -0.385 0.000 0.984 414 D CA 1.158 54.957 54.000 -0.334 0.000 0.834 414 D CB -0.304 40.507 40.800 0.017 0.000 0.955 414 D HN 0.249 nan 8.370 nan 0.000 0.465 415 N N 0.632 119.170 118.700 -0.271 0.000 2.223 415 N HA -0.139 4.631 4.740 0.049 0.000 0.185 415 N C 1.354 176.664 175.510 -0.334 0.000 1.016 415 N CA 0.820 53.705 53.050 -0.275 0.000 0.863 415 N CB 0.137 38.432 38.487 -0.321 0.000 0.983 415 N HN -0.111 nan 8.380 nan 0.000 0.429 416 R N 0.796 121.056 120.500 -0.400 0.000 2.313 416 R HA 0.105 4.474 4.340 0.049 0.000 0.199 416 R C 0.026 176.122 176.300 -0.341 0.000 0.958 416 R CA 0.131 56.036 56.100 -0.326 0.000 1.047 416 R CB -0.157 29.986 30.300 -0.263 0.000 0.955 416 R HN 0.322 nan 8.270 nan 0.000 0.481 417 K N 0.052 120.122 120.400 -0.550 0.000 3.230 417 K HA -0.153 4.197 4.320 0.049 0.000 0.285 417 K C -0.257 175.895 176.600 -0.746 0.000 1.196 417 K CA 0.458 56.235 56.287 -0.850 0.000 0.838 417 K CB -1.555 30.763 32.500 -0.304 0.000 1.262 417 K HN 0.180 nan 8.250 nan 0.000 0.492 418 L N 1.317 122.178 121.223 -0.603 0.000 2.865 418 L HA 0.192 4.561 4.340 0.049 0.000 0.233 418 L C 0.968 177.670 176.870 -0.280 0.000 1.320 418 L CA -0.470 54.194 54.840 -0.293 0.000 1.225 418 L CB -0.317 41.649 42.059 -0.155 0.000 1.542 418 L HN 0.084 nan 8.230 nan 0.000 0.432 419 F N -0.954 118.932 119.950 -0.106 0.000 2.250 419 F HA -0.172 4.385 4.527 0.049 0.000 0.301 419 F C 2.132 177.707 175.800 -0.375 0.000 1.077 419 F CA 1.045 58.896 58.000 -0.247 0.000 1.348 419 F CB -0.406 38.384 39.000 -0.350 0.000 1.040 419 F HN 0.415 nan 8.300 nan 0.000 0.509 420 H N -0.455 118.720 119.070 0.175 0.000 2.507 420 H HA 0.274 4.860 4.556 0.049 0.000 0.294 420 H C 0.221 175.602 175.328 0.089 0.000 1.064 420 H CA -0.115 56.005 56.048 0.121 0.000 1.138 420 H CB -0.051 29.774 29.762 0.105 0.000 1.515 420 H HN -0.008 nan 8.280 nan 0.000 0.547 421 R N 1.890 122.456 120.500 0.111 0.000 2.346 421 R HA 0.130 4.499 4.340 0.049 0.000 0.311 421 R C -0.120 176.235 176.300 0.092 0.000 0.983 421 R CA -0.509 55.650 56.100 0.099 0.000 0.880 421 R CB 0.779 31.112 30.300 0.054 0.000 1.100 421 R HN 0.247 nan 8.270 nan 0.000 0.453 422 E N 2.974 123.237 120.200 0.106 0.000 2.383 422 E HA 0.094 4.473 4.350 0.049 0.000 0.264 422 E C -0.627 176.025 176.600 0.087 0.000 1.050 422 E CA -0.545 55.917 56.400 0.104 0.000 0.896 422 E CB 0.857 30.636 29.700 0.131 0.000 0.982 422 E HN 0.381 nan 8.360 nan 0.000 0.424 423 V N 4.922 124.886 119.914 0.083 0.000 2.720 423 V HA -0.149 4.001 4.120 0.049 0.000 0.307 423 V C 0.689 176.825 176.094 0.070 0.000 1.071 423 V CA 1.624 63.969 62.300 0.075 0.000 1.199 423 V CB -0.250 31.614 31.823 0.069 0.000 0.900 423 V HN 1.097 nan 8.190 nan 0.000 0.494 424 N N 0.835 119.574 118.700 0.066 0.000 2.909 424 N HA -0.176 4.594 4.740 0.049 0.000 0.242 424 N C 0.047 175.587 175.510 0.051 0.000 0.975 424 N CA 0.954 54.040 53.050 0.059 0.000 0.921 424 N CB -0.545 37.970 38.487 0.047 0.000 1.112 424 N HN 0.852 nan 8.380 nan 0.000 0.581 425 D N 1.204 121.632 120.400 0.047 0.000 2.479 425 D HA 0.202 4.871 4.640 0.049 0.000 0.218 425 D C 0.920 177.232 176.300 0.020 0.000 1.131 425 D CA -0.309 53.711 54.000 0.035 0.000 0.916 425 D CB 0.417 41.254 40.800 0.061 0.000 1.022 425 D HN 0.254 nan 8.370 nan 0.000 0.515 426 L N 2.818 124.032 121.223 -0.014 0.000 2.549 426 L HA 0.143 4.513 4.340 0.049 0.000 0.229 426 L C 1.605 178.335 176.870 -0.232 0.000 1.158 426 L CA 0.516 55.320 54.840 -0.060 0.000 0.842 426 L CB -0.797 41.225 42.059 -0.062 0.000 0.952 426 L HN 0.619 nan 8.230 nan 0.000 0.452 427 G N 0.432 108.978 108.800 -0.424 0.000 2.698 427 G HA2 -0.196 3.793 3.960 0.049 0.000 0.225 427 G HA3 -0.196 3.793 3.960 0.049 0.000 0.225 427 G C -2.563 171.564 174.900 -1.287 0.000 1.345 427 G CA -0.395 44.108 45.100 -0.996 0.000 0.871 427 G HN 0.040 nan 8.290 nan 0.000 0.540 428 P HA 0.305 nan 4.420 nan 0.000 0.226 428 P C 0.798 177.803 177.300 -0.493 0.000 1.783 428 P CA -0.071 62.400 63.100 -1.049 0.000 0.980 428 P CB -0.918 30.159 31.700 -1.039 0.000 1.967 429 I N -2.735 117.571 120.570 -0.441 0.000 3.468 429 I HA 0.160 4.360 4.170 0.049 0.000 0.276 429 I C 1.663 177.553 176.117 -0.379 0.000 1.182 429 I CA -0.842 60.227 61.300 -0.384 0.000 0.881 429 I CB -0.471 37.328 38.000 -0.336 0.000 1.609 429 I HN -0.094 nan 8.210 nan 0.000 0.780 430 Y N 1.530 121.567 120.300 -0.437 0.000 1.980 430 Y HA -0.330 4.250 4.550 0.049 0.000 0.249 430 Y C 2.674 178.009 175.900 -0.941 0.000 1.215 430 Y CA 2.574 60.170 58.100 -0.839 0.000 1.075 430 Y CB -1.716 35.785 38.460 -1.598 0.000 0.894 430 Y HN 0.771 nan 8.280 nan 0.000 0.503 431 G N -1.338 107.053 108.800 -0.682 0.000 2.469 431 G HA2 -0.332 3.657 3.960 0.049 0.000 0.219 431 G HA3 -0.332 3.657 3.960 0.049 0.000 0.219 431 G C 1.608 176.411 174.900 -0.161 0.000 1.150 431 G CA 1.075 45.911 45.100 -0.441 0.000 0.763 431 G HN 0.442 nan 8.290 nan 0.000 0.561 432 F N 1.029 120.818 119.950 -0.269 0.000 2.186 432 F HA -0.043 4.513 4.527 0.049 0.000 0.299 432 F C 2.879 178.654 175.800 -0.042 0.000 1.090 432 F CA 1.663 59.592 58.000 -0.118 0.000 1.307 432 F CB 0.118 38.990 39.000 -0.214 0.000 1.019 432 F HN 0.078 nan 8.300 nan 0.000 0.489 433 Q N -0.867 118.979 119.800 0.076 0.000 2.123 433 Q HA -0.168 4.202 4.340 0.049 0.000 0.199 433 Q C 2.060 178.255 176.000 0.326 0.000 0.966 433 Q CA 1.201 57.099 55.803 0.158 0.000 0.845 433 Q CB -0.909 27.938 28.738 0.181 0.000 0.907 433 Q HN 0.509 nan 8.270 nan 0.000 0.439 434 W N 1.318 122.630 121.300 0.020 0.000 2.402 434 W HA -0.071 4.618 4.660 0.049 0.000 0.286 434 W C 1.833 178.309 176.519 -0.072 0.000 1.221 434 W CA 0.744 58.107 57.345 0.030 0.000 1.257 434 W CB -0.060 29.418 29.460 0.030 0.000 1.120 434 W HN 0.140 nan 8.180 nan 0.000 0.551 435 R N -1.682 118.804 120.500 -0.024 0.000 2.307 435 R HA 0.103 4.473 4.340 0.049 0.000 0.200 435 R C 0.301 176.149 176.300 -0.753 0.000 0.893 435 R CA 0.664 56.527 56.100 -0.395 0.000 1.042 435 R CB -0.441 29.497 30.300 -0.603 0.000 1.059 435 R HN 0.277 nan 8.270 nan 0.000 0.530 436 H N -0.896 118.006 119.070 -0.279 0.000 2.885 436 H HA 0.148 4.733 4.556 0.049 0.000 0.237 436 H C -0.577 174.578 175.328 -0.289 0.000 1.229 436 H CA -1.079 54.717 56.048 -0.419 0.000 0.947 436 H CB -0.282 28.871 29.762 -1.014 0.000 2.223 436 H HN -0.074 nan 8.280 nan 0.000 0.628 437 F N 2.485 122.368 119.950 -0.112 0.000 2.579 437 F HA 0.195 4.751 4.527 0.049 0.000 0.397 437 F C 1.519 177.343 175.800 0.039 0.000 1.027 437 F CA 2.164 60.168 58.000 0.006 0.000 1.217 437 F CB 0.334 39.364 39.000 0.050 0.000 0.986 437 F HN 0.573 nan 8.300 nan 0.000 0.551 438 G N 3.268 112.106 108.800 0.062 0.000 2.234 438 G HA2 -0.138 3.851 3.960 0.049 0.000 0.235 438 G HA3 -0.138 3.851 3.960 0.049 0.000 0.235 438 G C 0.340 175.333 174.900 0.155 0.000 0.997 438 G CA 0.015 45.223 45.100 0.180 0.000 0.623 438 G HN 1.383 nan 8.290 nan 0.000 0.514 439 A N 0.168 123.085 122.820 0.160 0.000 2.425 439 A HA 0.603 4.952 4.320 0.049 0.000 0.242 439 A C 0.420 178.190 177.584 0.311 0.000 1.077 439 A CA 0.881 53.043 52.037 0.209 0.000 0.781 439 A CB 0.397 19.483 19.000 0.142 0.000 1.020 439 A HN 0.803 nan 8.150 nan 0.000 0.494 440 E N 0.184 120.540 120.200 0.261 0.000 2.290 440 E HA 0.308 4.688 4.350 0.049 0.000 0.277 440 E C -1.117 175.647 176.600 0.274 0.000 1.035 440 E CA 0.064 56.589 56.400 0.208 0.000 0.873 440 E CB 0.234 30.019 29.700 0.142 0.000 1.029 440 E HN 0.458 nan 8.360 nan 0.000 0.419 441 Y N 3.832 124.119 120.300 -0.021 0.000 2.299 441 Y HA 0.229 4.809 4.550 0.049 0.000 0.326 441 Y C 1.031 176.934 175.900 0.005 0.000 1.164 441 Y CA 0.597 58.585 58.100 -0.187 0.000 1.234 441 Y CB 1.048 39.155 38.460 -0.589 0.000 1.219 441 Y HN 0.735 nan 8.280 nan 0.000 0.497 442 T N 0.845 115.145 114.554 -0.423 0.000 3.478 442 T HA 0.303 4.682 4.350 0.049 0.000 0.223 442 T C -0.300 174.178 174.700 -0.370 0.000 0.958 442 T CA 0.378 62.336 62.100 -0.236 0.000 1.324 442 T CB -0.113 68.666 68.868 -0.149 0.000 1.262 442 T HN 0.661 nan 8.240 nan 0.000 0.379 443 N N 0.310 118.735 118.700 -0.459 0.000 2.610 443 N HA 0.359 5.129 4.740 0.049 0.000 0.264 443 N C 0.749 176.088 175.510 -0.284 0.000 1.348 443 N CA -0.764 52.134 53.050 -0.254 0.000 0.819 443 N CB 1.008 39.486 38.487 -0.016 0.000 1.521 443 N HN 0.430 nan 8.380 nan 0.000 0.497 444 M N -1.700 117.828 119.600 -0.119 0.000 2.539 444 M HA 0.011 4.520 4.480 0.049 0.000 0.261 444 M C -0.294 175.880 176.300 -0.209 0.000 1.069 444 M CA 1.325 56.549 55.300 -0.126 0.000 1.081 444 M CB -0.537 31.932 32.600 -0.219 0.000 1.412 444 M HN 0.559 nan 8.290 nan 0.000 0.482 445 Y N 0.315 120.624 120.300 0.015 0.000 2.458 445 Y HA 0.316 4.896 4.550 0.049 0.000 0.256 445 Y C 0.720 176.559 175.900 -0.102 0.000 1.159 445 Y CA -0.893 57.200 58.100 -0.012 0.000 1.261 445 Y CB -0.282 38.167 38.460 -0.017 0.000 1.119 445 Y HN 0.247 nan 8.280 nan 0.000 0.524 446 D N 0.776 121.111 120.400 -0.108 0.000 2.361 446 D HA -0.064 4.605 4.640 0.049 0.000 0.239 446 D C -0.200 175.780 176.300 -0.533 0.000 1.200 446 D CA 0.124 53.880 54.000 -0.406 0.000 0.915 446 D CB 0.518 40.895 40.800 -0.705 0.000 1.170 446 D HN 0.014 nan 8.370 nan 0.000 0.444 447 N N 2.136 120.543 118.700 -0.488 0.000 2.420 447 N HA 0.008 4.778 4.740 0.049 0.000 0.249 447 N C -0.780 174.459 175.510 -0.450 0.000 1.033 447 N CA -0.059 52.801 53.050 -0.316 0.000 0.944 447 N CB 0.109 38.500 38.487 -0.159 0.000 1.113 447 N HN 0.332 nan 8.380 nan 0.000 0.502 448 Y N 0.858 121.070 120.300 -0.146 0.000 2.555 448 Y HA 0.215 4.794 4.550 0.049 0.000 0.259 448 Y C 0.779 176.539 175.900 -0.234 0.000 1.179 448 Y CA -0.516 57.391 58.100 -0.322 0.000 1.230 448 Y CB -0.098 37.908 38.460 -0.757 0.000 1.146 448 Y HN 0.508 nan 8.280 nan 0.000 0.526 449 E N 2.232 122.469 120.200 0.062 0.000 2.694 449 E HA -0.140 4.239 4.350 0.049 0.000 0.250 449 E C 0.188 176.862 176.600 0.122 0.000 0.963 449 E CA 0.533 57.014 56.400 0.134 0.000 0.949 449 E CB -0.008 29.740 29.700 0.080 0.000 0.911 449 E HN 0.433 nan 8.360 nan 0.000 0.500 450 N N 2.539 121.340 118.700 0.169 0.000 2.828 450 N HA -0.184 4.585 4.740 0.049 0.000 0.248 450 N C -1.103 174.487 175.510 0.134 0.000 1.044 450 N CA 1.093 54.220 53.050 0.127 0.000 0.851 450 N CB -0.889 37.645 38.487 0.079 0.000 1.136 450 N HN 0.524 nan 8.380 nan 0.000 0.572 451 K N 1.001 121.508 120.400 0.178 0.000 2.159 451 K HA 0.570 4.919 4.320 0.049 0.000 0.266 451 K C 0.984 177.696 176.600 0.186 0.000 0.975 451 K CA 0.286 56.660 56.287 0.146 0.000 0.865 451 K CB 1.571 34.146 32.500 0.126 0.000 1.087 451 K HN 0.284 nan 8.250 nan 0.000 0.446 452 G N 0.378 109.260 108.800 0.136 0.000 2.782 452 G HA2 -0.234 3.755 3.960 0.049 0.000 0.228 452 G HA3 -0.234 3.755 3.960 0.049 0.000 0.228 452 G C -0.758 174.210 174.900 0.114 0.000 1.372 452 G CA -0.928 44.250 45.100 0.131 0.000 0.862 452 G HN 0.385 nan 8.290 nan 0.000 0.547 453 V N 1.067 121.057 119.914 0.127 0.000 2.406 453 V HA 0.362 4.512 4.120 0.049 0.000 0.272 453 V C 0.408 176.523 176.094 0.034 0.000 1.043 453 V CA 0.175 62.520 62.300 0.076 0.000 0.915 453 V CB 1.585 33.443 31.823 0.059 0.000 0.988 453 V HN 0.746 nan 8.190 nan 0.000 0.466 454 D N 4.289 124.688 120.400 -0.002 0.000 2.508 454 D HA 0.122 4.791 4.640 0.049 0.000 0.224 454 D C 1.268 177.564 176.300 -0.006 0.000 1.171 454 D CA 0.158 54.136 54.000 -0.036 0.000 1.006 454 D CB 0.752 41.528 40.800 -0.039 0.000 1.073 454 D HN 0.610 nan 8.370 nan 0.000 0.513 455 Q N 1.286 121.096 119.800 0.018 0.000 2.096 455 Q HA -0.192 4.178 4.340 0.049 0.000 0.204 455 Q C 1.757 177.750 176.000 -0.012 0.000 0.982 455 Q CA 0.917 56.725 55.803 0.008 0.000 0.850 455 Q CB 0.102 28.863 28.738 0.038 0.000 0.901 455 Q HN 0.417 nan 8.270 nan 0.000 0.422 456 L N 1.519 122.743 121.223 0.002 0.000 2.012 456 L HA -0.229 4.141 4.340 0.049 0.000 0.210 456 L C 2.297 179.155 176.870 -0.020 0.000 1.073 456 L CA 2.006 56.840 54.840 -0.009 0.000 0.748 456 L CB -0.522 41.587 42.059 0.084 0.000 0.891 456 L HN 0.061 nan 8.230 nan 0.000 0.431 457 K N -0.866 119.531 120.400 -0.005 0.000 2.063 457 K HA -0.207 4.142 4.320 0.049 0.000 0.208 457 K C 1.904 178.486 176.600 -0.031 0.000 1.048 457 K CA 1.726 58.005 56.287 -0.013 0.000 0.928 457 K CB -0.127 32.370 32.500 -0.005 0.000 0.713 457 K HN 0.389 nan 8.250 nan 0.000 0.442 458 N N 1.262 119.946 118.700 -0.027 0.000 2.120 458 N HA -0.172 4.598 4.740 0.049 0.000 0.188 458 N C 1.940 177.423 175.510 -0.046 0.000 1.024 458 N CA 1.741 54.773 53.050 -0.030 0.000 0.852 458 N CB -0.385 38.089 38.487 -0.022 0.000 1.003 458 N HN 0.513 nan 8.380 nan 0.000 0.424 459 I N -1.746 118.787 120.570 -0.061 0.000 2.394 459 I HA -0.047 4.153 4.170 0.049 0.000 0.251 459 I C 1.918 177.938 176.117 -0.161 0.000 1.136 459 I CA 1.074 62.318 61.300 -0.094 0.000 1.425 459 I CB -0.311 37.630 38.000 -0.098 0.000 1.079 459 I HN -0.070 nan 8.210 nan 0.000 0.425 460 I N 1.706 122.183 120.570 -0.155 0.000 2.252 460 I HA -0.220 3.980 4.170 0.049 0.000 0.245 460 I C 2.124 178.175 176.117 -0.110 0.000 1.102 460 I CA 1.262 62.466 61.300 -0.160 0.000 1.385 460 I CB -0.586 37.344 38.000 -0.116 0.000 1.064 460 I HN 0.320 nan 8.210 nan 0.000 0.414 461 N N 0.748 119.403 118.700 -0.076 0.000 2.188 461 N HA -0.088 4.682 4.740 0.049 0.000 0.184 461 N C 1.915 177.392 175.510 -0.055 0.000 1.018 461 N CA 1.150 54.167 53.050 -0.056 0.000 0.858 461 N CB -0.285 38.179 38.487 -0.038 0.000 0.989 461 N HN 0.309 nan 8.380 nan 0.000 0.426 462 L N 0.433 121.623 121.223 -0.056 0.000 2.056 462 L HA -0.017 4.353 4.340 0.049 0.000 0.207 462 L C 2.065 178.902 176.870 -0.056 0.000 1.078 462 L CA 0.741 55.555 54.840 -0.043 0.000 0.749 462 L CB -0.273 41.770 42.059 -0.027 0.000 0.901 462 L HN 0.100 nan 8.230 nan 0.000 0.433 463 I N -0.297 120.220 120.570 -0.089 0.000 2.286 463 I HA -0.294 3.905 4.170 0.049 0.000 0.248 463 I C 2.453 178.519 176.117 -0.085 0.000 1.115 463 I CA 1.389 62.629 61.300 -0.101 0.000 1.392 463 I CB -0.162 37.732 38.000 -0.177 0.000 1.065 463 I HN 0.234 nan 8.210 nan 0.000 0.418 464 K N 0.379 120.731 120.400 -0.080 0.000 2.044 464 K HA -0.027 4.322 4.320 0.049 0.000 0.204 464 K C 1.601 178.169 176.600 -0.052 0.000 1.049 464 K CA 1.086 57.333 56.287 -0.066 0.000 0.945 464 K CB 0.009 32.473 32.500 -0.061 0.000 0.724 464 K HN 0.300 nan 8.250 nan 0.000 0.440 465 N N 0.256 118.929 118.700 -0.046 0.000 2.356 465 N HA -0.059 4.710 4.740 0.049 0.000 0.178 465 N C -0.188 175.304 175.510 -0.031 0.000 1.075 465 N CA 0.710 53.739 53.050 -0.036 0.000 0.889 465 N CB 0.639 39.108 38.487 -0.030 0.000 0.999 465 N HN 0.070 nan 8.380 nan 0.000 0.464 466 D N 0.363 120.744 120.400 -0.031 0.000 2.945 466 D HA 0.161 4.830 4.640 0.049 0.000 0.340 466 D C -1.797 174.488 176.300 -0.025 0.000 1.240 466 D CA -1.638 52.348 54.000 -0.023 0.000 0.749 466 D CB 0.762 41.553 40.800 -0.015 0.000 1.217 466 D HN -0.069 nan 8.370 nan 0.000 0.514 467 P HA -0.178 nan 4.420 nan 0.000 0.218 467 P C 1.004 178.274 177.300 -0.049 0.000 1.146 467 P CA 1.310 64.382 63.100 -0.047 0.000 0.820 467 P CB -0.149 31.514 31.700 -0.062 0.000 0.778 468 T N -4.400 110.134 114.554 -0.033 0.000 3.206 468 T HA 0.158 4.538 4.350 0.049 0.000 0.253 468 T C 0.766 175.467 174.700 0.002 0.000 1.042 468 T CA -0.407 61.676 62.100 -0.028 0.000 0.931 468 T CB -0.713 68.148 68.868 -0.012 0.000 1.029 468 T HN 0.022 nan 8.240 nan 0.000 0.564 469 S N 0.967 116.672 115.700 0.008 0.000 2.572 469 S HA 0.259 4.759 4.470 0.049 0.000 0.279 469 S C 0.872 175.502 174.600 0.050 0.000 1.341 469 S CA -0.679 57.535 58.200 0.023 0.000 1.043 469 S CB 0.516 63.727 63.200 0.020 0.000 0.887 469 S HN 0.558 nan 8.310 nan 0.000 0.516 470 R N 2.167 122.698 120.500 0.053 0.000 2.507 470 R HA 0.259 4.628 4.340 0.049 0.000 0.298 470 R C 0.658 176.995 176.300 0.061 0.000 0.999 470 R CA -0.025 56.119 56.100 0.072 0.000 1.082 470 R CB 0.276 30.612 30.300 0.060 0.000 1.246 470 R HN 0.550 nan 8.270 nan 0.000 0.553 471 R N 0.545 121.077 120.500 0.053 0.000 2.613 471 R HA 0.286 4.655 4.340 0.049 0.000 0.361 471 R C -0.173 176.163 176.300 0.061 0.000 1.072 471 R CA -0.108 56.019 56.100 0.044 0.000 1.089 471 R CB 0.605 30.919 30.300 0.024 0.000 1.343 471 R HN 0.074 nan 8.270 nan 0.000 0.571 472 I N 2.380 123.008 120.570 0.098 0.000 2.227 472 I HA 0.123 4.322 4.170 0.049 0.000 0.297 472 I C -0.804 175.441 176.117 0.212 0.000 1.173 472 I CA -0.081 61.305 61.300 0.144 0.000 1.356 472 I CB 0.004 38.109 38.000 0.175 0.000 1.485 472 I HN -0.094 nan 8.210 nan 0.000 0.604 473 L N 5.864 127.174 121.223 0.146 0.000 2.370 473 L HA 0.560 4.930 4.340 0.049 0.000 0.266 473 L C -0.738 176.206 176.870 0.124 0.000 1.002 473 L CA -0.626 54.296 54.840 0.137 0.000 0.818 473 L CB 2.086 44.190 42.059 0.075 0.000 1.325 473 L HN 0.263 nan 8.230 nan 0.000 0.418 474 L N 2.479 123.788 121.223 0.144 0.000 2.343 474 L HA 0.665 5.035 4.340 0.049 0.000 0.278 474 L C -1.109 175.864 176.870 0.173 0.000 0.996 474 L CA -0.204 54.691 54.840 0.091 0.000 0.831 474 L CB 1.367 43.436 42.059 0.016 0.000 1.232 474 L HN 0.741 nan 8.230 nan 0.000 0.413 475 C N 4.062 123.496 119.300 0.222 0.000 2.408 475 C HA 0.824 5.313 4.460 0.049 0.000 0.321 475 C C 1.203 176.492 174.990 0.498 0.000 1.245 475 C CA 0.066 59.282 59.018 0.330 0.000 1.523 475 C CB 0.896 28.781 27.740 0.241 0.000 2.178 475 C HN 0.997 nan 8.230 nan 0.000 0.488 476 A N 4.490 127.627 122.820 0.529 0.000 2.252 476 A HA 0.210 4.559 4.320 0.049 0.000 0.213 476 A C 0.908 178.689 177.584 0.328 0.000 1.188 476 A CA -0.179 52.118 52.037 0.432 0.000 0.863 476 A CB -0.103 19.125 19.000 0.380 0.000 0.893 476 A HN 0.925 nan 8.150 nan 0.000 0.495 477 W N 2.654 124.076 121.300 0.203 0.000 1.836 477 W HA 0.196 4.885 4.660 0.048 0.000 0.449 477 W C -0.485 176.137 176.519 0.171 0.000 0.787 477 W CA -0.545 56.882 57.345 0.137 0.000 1.729 477 W CB -0.068 29.472 29.460 0.134 0.000 1.802 477 W HN 0.232 nan 8.180 nan 0.000 0.257 478 N N 3.243 121.921 118.700 -0.036 0.000 2.482 478 N HA 0.000 4.770 4.740 0.049 0.000 0.242 478 N C 0.966 176.288 175.510 -0.313 0.000 1.100 478 N CA 0.112 53.069 53.050 -0.155 0.000 0.946 478 N CB 1.036 39.149 38.487 -0.625 0.000 1.227 478 N HN 0.132 nan 8.380 nan 0.000 0.508 479 V N 4.198 123.993 119.914 -0.198 0.000 2.317 479 V HA -0.285 3.865 4.120 0.049 0.000 0.251 479 V C 2.446 178.423 176.094 -0.194 0.000 1.065 479 V CA 1.876 64.035 62.300 -0.236 0.000 1.049 479 V CB -0.470 31.349 31.823 -0.006 0.000 0.651 479 V HN 0.687 nan 8.190 nan 0.000 0.450 480 K N -0.271 120.052 120.400 -0.128 0.000 2.147 480 K HA -0.212 4.138 4.320 0.049 0.000 0.205 480 K C 1.420 177.924 176.600 -0.159 0.000 1.049 480 K CA 1.864 58.086 56.287 -0.109 0.000 0.936 480 K CB -0.114 32.349 32.500 -0.062 0.000 0.722 480 K HN 0.465 nan 8.250 nan 0.000 0.446 481 D N 0.374 120.633 120.400 -0.234 0.000 2.350 481 D HA 0.030 4.700 4.640 0.049 0.000 0.213 481 D C 1.654 177.777 176.300 -0.294 0.000 1.031 481 D CA 0.120 53.965 54.000 -0.258 0.000 0.861 481 D CB 0.178 40.797 40.800 -0.302 0.000 0.926 481 D HN 0.178 nan 8.370 nan 0.000 0.520 482 L N 0.848 121.864 121.223 -0.344 0.000 1.997 482 L HA -0.238 4.132 4.340 0.049 0.000 0.216 482 L C 1.671 178.389 176.870 -0.253 0.000 1.074 482 L CA 1.366 55.981 54.840 -0.375 0.000 0.763 482 L CB -0.394 41.364 42.059 -0.501 0.000 0.890 482 L HN -0.026 nan 8.230 nan 0.000 0.434 483 D N -0.540 119.742 120.400 -0.195 0.000 2.309 483 D HA -0.161 4.509 4.640 0.049 0.000 0.212 483 D C 2.190 178.403 176.300 -0.145 0.000 0.968 483 D CA 0.930 54.843 54.000 -0.144 0.000 0.882 483 D CB -0.089 40.647 40.800 -0.107 0.000 0.918 483 D HN 0.503 nan 8.370 nan 0.000 0.503 484 Q N -0.640 119.053 119.800 -0.179 0.000 2.424 484 Q HA 0.140 4.510 4.340 0.049 0.000 0.204 484 Q C 0.551 176.402 176.000 -0.249 0.000 0.933 484 Q CA 0.152 55.837 55.803 -0.196 0.000 0.929 484 Q CB 0.335 28.938 28.738 -0.226 0.000 1.037 484 Q HN 0.282 nan 8.270 nan 0.000 0.511 485 M N -0.385 119.075 119.600 -0.234 0.000 2.235 485 M HA 0.214 4.724 4.480 0.049 0.000 0.351 485 M C 1.100 177.365 176.300 -0.058 0.000 1.178 485 M CA -0.310 54.868 55.300 -0.204 0.000 1.143 485 M CB 1.066 33.543 32.600 -0.205 0.000 1.530 485 M HN 0.080 nan 8.290 nan 0.000 0.461 486 A N 4.090 126.930 122.820 0.032 0.000 1.917 486 A HA -0.010 4.340 4.320 0.049 0.000 0.219 486 A C 0.715 178.480 177.584 0.301 0.000 1.182 486 A CA 1.441 53.609 52.037 0.218 0.000 0.633 486 A CB -0.444 18.717 19.000 0.269 0.000 0.819 486 A HN 0.806 nan 8.150 nan 0.000 0.448 487 L N -5.158 116.194 121.223 0.215 0.000 2.545 487 L HA 0.624 4.993 4.340 0.049 0.000 0.258 487 L C -3.384 173.537 176.870 0.085 0.000 0.942 487 L CA -2.363 52.587 54.840 0.183 0.000 0.855 487 L CB 1.687 43.900 42.059 0.256 0.000 1.374 487 L HN -0.213 nan 8.230 nan 0.000 0.411 488 P HA 0.246 nan 4.420 nan 0.000 0.268 488 P C -2.520 174.852 177.300 0.120 0.000 1.205 488 P CA -0.676 62.424 63.100 0.000 0.000 0.771 488 P CB -0.168 31.560 31.700 0.048 0.000 0.858 489 P HA 0.037 nan 4.420 nan 0.000 0.271 489 P C -0.001 177.466 177.300 0.279 0.000 1.218 489 P CA -0.037 63.092 63.100 0.049 0.000 0.780 489 P CB 0.736 32.273 31.700 -0.272 0.000 0.901 490 C N 0.506 119.927 119.300 0.202 0.000 2.518 490 C HA 0.048 4.538 4.460 0.049 0.000 0.283 490 C C 1.105 176.128 174.990 0.056 0.000 1.351 490 C CA 0.383 59.434 59.018 0.055 0.000 1.745 490 C CB -1.520 26.144 27.740 -0.126 0.000 2.107 490 C HN 0.640 nan 8.230 nan 0.000 0.502 491 H N 1.030 120.391 119.070 0.486 0.000 2.908 491 H HA 0.200 4.785 4.556 0.048 0.000 0.269 491 H C 1.130 176.744 175.328 0.476 0.000 1.303 491 H CA -0.529 55.747 56.048 0.380 0.000 1.341 491 H CB 0.213 30.181 29.762 0.344 0.000 1.519 491 H HN 0.147 nan 8.280 nan 0.000 0.505 492 I N 2.066 122.899 120.570 0.438 0.000 2.142 492 I HA -0.156 4.044 4.170 0.049 0.000 0.240 492 I C 0.802 177.154 176.117 0.392 0.000 1.078 492 I CA 1.260 62.796 61.300 0.393 0.000 1.343 492 I CB -0.665 37.495 38.000 0.266 0.000 1.046 492 I HN 0.454 nan 8.210 nan 0.000 0.405 493 L N -2.964 118.458 121.223 0.332 0.000 2.671 493 L HA 0.599 4.968 4.340 0.049 0.000 0.259 493 L C -1.308 175.674 176.870 0.188 0.000 1.021 493 L CA -0.860 54.140 54.840 0.267 0.000 0.871 493 L CB 2.094 44.258 42.059 0.174 0.000 1.472 493 L HN -0.221 nan 8.230 nan 0.000 0.410 494 C N 1.064 120.450 119.300 0.142 0.000 2.396 494 C HA 0.755 5.244 4.460 0.049 0.000 0.321 494 C C -0.488 174.416 174.990 -0.142 0.000 1.233 494 C CA -0.175 58.842 59.018 -0.003 0.000 1.440 494 C CB 1.418 29.220 27.740 0.103 0.000 2.110 494 C HN 0.905 nan 8.230 nan 0.000 0.473 495 Q N 2.520 122.164 119.800 -0.259 0.000 2.345 495 Q HA 0.748 5.117 4.340 0.049 0.000 0.268 495 Q C -1.656 174.117 176.000 -0.378 0.000 1.054 495 Q CA -0.324 55.377 55.803 -0.170 0.000 0.835 495 Q CB 1.271 29.988 28.738 -0.036 0.000 1.339 495 Q HN 0.650 nan 8.270 nan 0.000 0.447 496 F N 1.714 121.729 119.950 0.108 0.000 2.556 496 F HA 0.547 5.103 4.527 0.049 0.000 0.327 496 F C -0.915 174.996 175.800 0.185 0.000 1.059 496 F CA -0.751 57.323 58.000 0.124 0.000 0.953 496 F CB 1.546 40.584 39.000 0.062 0.000 1.227 496 F HN 0.519 nan 8.300 nan 0.000 0.478 497 Y N 0.987 121.426 120.300 0.231 0.000 2.433 497 Y HA 0.711 5.291 4.550 0.049 0.000 0.337 497 Y C -1.930 174.059 175.900 0.148 0.000 1.026 497 Y CA -1.063 57.123 58.100 0.144 0.000 1.037 497 Y CB 1.631 40.146 38.460 0.091 0.000 1.245 497 Y HN 0.360 nan 8.280 nan 0.000 0.443 498 V N 6.956 126.699 119.914 -0.286 0.000 2.540 498 V HA 0.579 4.728 4.120 0.049 0.000 0.302 498 V C -1.388 174.546 176.094 -0.267 0.000 1.035 498 V CA -0.846 61.343 62.300 -0.184 0.000 0.873 498 V CB 1.656 33.416 31.823 -0.105 0.000 0.992 498 V HN 0.624 nan 8.190 nan 0.000 0.428 499 F N 3.351 123.147 119.950 -0.258 0.000 2.604 499 F HA 0.521 5.077 4.527 0.049 0.000 0.316 499 F C 0.000 175.757 175.800 -0.071 0.000 1.136 499 F CA -0.880 57.009 58.000 -0.185 0.000 0.989 499 F CB 1.706 40.632 39.000 -0.124 0.000 1.258 499 F HN 0.685 nan 8.300 nan 0.000 0.451 500 D N 4.375 124.128 120.400 -1.078 0.000 2.692 500 D HA -0.128 4.541 4.640 0.049 0.000 0.233 500 D C 1.068 177.157 176.300 -0.353 0.000 1.172 500 D CA 2.238 55.751 54.000 -0.812 0.000 0.636 500 D CB -0.966 39.242 40.800 -0.987 0.000 1.028 500 D HN 1.608 nan 8.370 nan 0.000 0.419 501 G N 0.028 108.682 108.800 -0.243 0.000 2.179 501 G HA2 -0.361 3.628 3.960 0.049 0.000 0.257 501 G HA3 -0.361 3.628 3.960 0.049 0.000 0.257 501 G C 0.245 175.091 174.900 -0.090 0.000 1.010 501 G CA 0.821 45.837 45.100 -0.140 0.000 0.736 501 G HN 0.616 nan 8.290 nan 0.000 0.513 502 K N -0.962 119.397 120.400 -0.067 0.000 2.316 502 K HA 0.715 5.065 4.320 0.049 0.000 0.251 502 K C -0.826 175.800 176.600 0.043 0.000 0.934 502 K CA -1.082 55.204 56.287 -0.003 0.000 0.802 502 K CB 2.375 34.896 32.500 0.035 0.000 1.171 502 K HN 0.107 nan 8.250 nan 0.000 0.426 503 L N 1.278 122.535 121.223 0.056 0.000 2.313 503 L HA 0.455 4.825 4.340 0.049 0.000 0.283 503 L C -1.005 175.976 176.870 0.185 0.000 1.013 503 L CA 0.182 55.092 54.840 0.116 0.000 0.816 503 L CB 1.811 43.913 42.059 0.071 0.000 1.236 503 L HN 0.525 nan 8.230 nan 0.000 0.419 504 S N 3.261 119.127 115.700 0.276 0.000 2.607 504 S HA 0.712 5.212 4.470 0.049 0.000 0.303 504 S C -1.380 173.376 174.600 0.260 0.000 1.086 504 S CA -0.575 57.776 58.200 0.252 0.000 0.995 504 S CB 1.612 64.954 63.200 0.236 0.000 1.084 504 S HN 0.826 nan 8.310 nan 0.000 0.507 505 C N 3.283 122.689 119.300 0.176 0.000 2.609 505 C HA 0.713 5.202 4.460 0.049 0.000 0.313 505 C C -1.201 173.785 174.990 -0.006 0.000 1.175 505 C CA -0.679 58.344 59.018 0.009 0.000 1.434 505 C CB -0.624 27.178 27.740 0.104 0.000 2.005 505 C HN 0.874 nan 8.230 nan 0.000 0.471 506 I N 6.630 127.127 120.570 -0.122 0.000 2.378 506 I HA 0.461 4.661 4.170 0.049 0.000 0.291 506 I C -0.169 175.914 176.117 -0.057 0.000 0.992 506 I CA -0.212 61.023 61.300 -0.108 0.000 1.154 506 I CB 1.622 39.570 38.000 -0.087 0.000 1.315 506 I HN 0.583 nan 8.210 nan 0.000 0.448 507 M N 7.930 127.517 119.600 -0.022 0.000 2.253 507 M HA 0.327 4.836 4.480 0.049 0.000 0.314 507 M C -1.974 174.367 176.300 0.067 0.000 1.019 507 M CA -0.652 54.633 55.300 -0.026 0.000 0.932 507 M CB 1.720 34.167 32.600 -0.254 0.000 1.606 507 M HN 0.541 nan 8.290 nan 0.000 0.430 508 Y N 4.086 124.392 120.300 0.011 0.000 2.335 508 Y HA 0.394 4.974 4.550 0.050 0.000 0.339 508 Y C -0.669 175.292 175.900 0.102 0.000 0.987 508 Y CA -0.068 58.058 58.100 0.043 0.000 1.140 508 Y CB 0.901 39.359 38.460 -0.004 0.000 1.173 508 Y HN 0.709 nan 8.280 nan 0.000 0.486 509 Q N 6.799 126.395 119.800 -0.340 0.000 2.368 509 Q HA 0.267 4.637 4.340 0.049 0.000 0.263 509 Q C 0.694 176.500 176.000 -0.324 0.000 1.009 509 Q CA -0.748 54.999 55.803 -0.094 0.000 0.818 509 Q CB 0.944 29.798 28.738 0.194 0.000 1.239 509 Q HN 0.978 nan 8.270 nan 0.000 0.464 510 R N 1.402 121.854 120.500 -0.080 0.000 2.148 510 R HA 0.084 4.453 4.340 0.049 0.000 0.227 510 R C 0.263 176.600 176.300 0.062 0.000 1.103 510 R CA 0.740 56.847 56.100 0.011 0.000 0.983 510 R CB 0.280 30.622 30.300 0.069 0.000 0.874 510 R HN 0.279 nan 8.270 nan 0.000 0.451 511 S N -0.179 115.568 115.700 0.078 0.000 2.672 511 S HA 0.482 4.981 4.470 0.049 0.000 0.291 511 S C -1.456 173.193 174.600 0.082 0.000 1.145 511 S CA -0.898 57.399 58.200 0.162 0.000 1.013 511 S CB 1.416 64.755 63.200 0.231 0.000 1.017 511 S HN 0.357 nan 8.310 nan 0.000 0.487 512 C N 3.757 123.001 119.300 -0.094 0.000 2.346 512 C HA 0.507 4.997 4.460 0.049 0.000 0.326 512 C C -0.295 174.359 174.990 -0.561 0.000 1.224 512 C CA -1.225 57.675 59.018 -0.198 0.000 1.408 512 C CB 0.509 28.166 27.740 -0.140 0.000 2.089 512 C HN 0.862 nan 8.230 nan 0.000 0.456 513 D N 3.006 123.300 120.400 -0.177 0.000 2.453 513 D HA 0.103 4.772 4.640 0.049 0.000 0.223 513 D C 1.110 177.460 176.300 0.083 0.000 1.183 513 D CA -0.311 53.696 54.000 0.012 0.000 0.933 513 D CB 0.492 41.517 40.800 0.375 0.000 1.038 513 D HN 0.348 nan 8.370 nan 0.000 0.513 514 L N 3.611 124.828 121.223 -0.010 0.000 2.013 514 L HA -0.103 4.267 4.340 0.049 0.000 0.212 514 L C 2.243 179.246 176.870 0.222 0.000 1.073 514 L CA 2.017 56.903 54.840 0.076 0.000 0.753 514 L CB -1.372 40.637 42.059 -0.084 0.000 0.890 514 L HN 0.558 nan 8.230 nan 0.000 0.432 515 G N -1.380 107.563 108.800 0.238 0.000 2.418 515 G HA2 -0.190 3.799 3.960 0.049 0.000 0.217 515 G HA3 -0.190 3.799 3.960 0.049 0.000 0.217 515 G C 1.727 176.671 174.900 0.073 0.000 1.158 515 G CA 0.691 45.893 45.100 0.170 0.000 0.771 515 G HN 0.353 nan 8.290 nan 0.000 0.545 516 L N -0.843 120.478 121.223 0.164 0.000 2.526 516 L HA 0.287 4.656 4.340 0.049 0.000 0.210 516 L C 2.946 179.969 176.870 0.255 0.000 1.048 516 L CA 0.695 55.631 54.840 0.160 0.000 0.852 516 L CB -0.002 42.181 42.059 0.206 0.000 1.128 516 L HN 0.281 nan 8.230 nan 0.000 0.482 517 G N -0.331 108.636 108.800 0.278 0.000 2.404 517 G HA2 -0.136 3.854 3.960 0.049 0.000 0.213 517 G HA3 -0.136 3.854 3.960 0.049 0.000 0.213 517 G C 1.508 176.584 174.900 0.294 0.000 1.189 517 G CA 0.738 46.024 45.100 0.310 0.000 0.796 517 G HN 0.074 nan 8.290 nan 0.000 0.532 518 V N 2.269 122.330 119.914 0.245 0.000 2.317 518 V HA -0.172 3.978 4.120 0.049 0.000 0.251 518 V C 0.332 176.496 176.094 0.117 0.000 1.065 518 V CA 2.444 64.898 62.300 0.257 0.000 1.049 518 V CB -1.214 30.776 31.823 0.277 0.000 0.651 518 V HN 0.300 nan 8.190 nan 0.000 0.450 519 P HA -0.117 nan 4.420 nan 0.000 0.216 519 P C 1.532 178.661 177.300 -0.286 0.000 1.150 519 P CA 1.522 64.392 63.100 -0.383 0.000 0.837 519 P CB -0.107 31.243 31.700 -0.582 0.000 0.786 520 F N -0.518 119.419 119.950 -0.022 0.000 2.234 520 F HA -0.048 4.501 4.527 0.038 0.000 0.296 520 F C 1.993 177.796 175.800 0.005 0.000 1.089 520 F CA 1.228 59.217 58.000 -0.019 0.000 1.343 520 F CB -1.553 37.449 39.000 0.003 0.000 1.040 520 F HN -0.064 nan 8.300 nan 0.000 0.498 521 N N 0.614 119.479 118.700 0.274 0.000 2.104 521 N HA -0.180 4.589 4.740 0.049 0.000 0.190 521 N C 1.894 177.459 175.510 0.092 0.000 1.024 521 N CA 1.354 54.541 53.050 0.228 0.000 0.853 521 N CB -0.275 38.449 38.487 0.395 0.000 1.008 521 N HN 0.186 nan 8.380 nan 0.000 0.424 522 I N 1.228 121.853 120.570 0.091 0.000 2.163 522 I HA -0.286 3.913 4.170 0.049 0.000 0.243 522 I C 2.548 178.495 176.117 -0.284 0.000 1.085 522 I CA 1.020 62.313 61.300 -0.011 0.000 1.347 522 I CB -0.412 37.526 38.000 -0.103 0.000 1.044 522 I HN 0.189 nan 8.210 nan 0.000 0.408 523 A N 0.038 122.730 122.820 -0.213 0.000 1.877 523 A HA -0.199 4.150 4.320 0.049 0.000 0.216 523 A C 2.491 180.054 177.584 -0.036 0.000 1.186 523 A CA 2.215 54.170 52.037 -0.137 0.000 0.620 523 A CB -0.792 18.215 19.000 0.012 0.000 0.822 523 A HN 0.384 nan 8.150 nan 0.000 0.443 524 S N -1.283 114.379 115.700 -0.064 0.000 2.353 524 S HA -0.180 4.319 4.470 0.049 0.000 0.222 524 S C 1.834 176.261 174.600 -0.289 0.000 1.035 524 S CA 1.777 59.879 58.200 -0.163 0.000 1.025 524 S CB -0.598 62.472 63.200 -0.216 0.000 0.902 524 S HN 0.657 nan 8.310 nan 0.000 0.440 525 Y N 1.772 121.865 120.300 -0.344 0.000 2.439 525 Y HA -0.002 4.577 4.550 0.048 0.000 0.292 525 Y C 2.791 178.378 175.900 -0.522 0.000 1.130 525 Y CA 0.713 58.551 58.100 -0.437 0.000 1.254 525 Y CB -0.341 37.705 38.460 -0.691 0.000 1.000 525 Y HN 0.175 nan 8.280 nan 0.000 0.554 526 S N -0.096 115.312 115.700 -0.487 0.000 2.387 526 S HA -0.121 4.379 4.470 0.049 0.000 0.226 526 S C 2.023 176.784 174.600 0.267 0.000 1.026 526 S CA 1.089 59.191 58.200 -0.162 0.000 0.972 526 S CB -0.330 62.686 63.200 -0.307 0.000 0.814 526 S HN 0.369 nan 8.310 nan 0.000 0.477 527 I N 0.449 121.164 120.570 0.241 0.000 2.252 527 I HA -0.164 4.035 4.170 0.049 0.000 0.245 527 I C 2.122 178.369 176.117 0.216 0.000 1.102 527 I CA 1.101 62.522 61.300 0.200 0.000 1.385 527 I CB -0.293 37.726 38.000 0.031 0.000 1.064 527 I HN 0.210 nan 8.210 nan 0.000 0.414 528 F N 1.839 121.767 119.950 -0.036 0.000 2.126 528 F HA -0.251 4.306 4.527 0.049 0.000 0.299 528 F C 2.574 178.440 175.800 0.110 0.000 1.096 528 F CA 1.937 59.931 58.000 -0.011 0.000 1.255 528 F CB -0.877 38.054 39.000 -0.116 0.000 0.997 528 F HN -0.009 nan 8.300 nan 0.000 0.479 529 T N -0.744 113.918 114.554 0.179 0.000 2.720 529 T HA -0.224 4.156 4.350 0.049 0.000 0.268 529 T C 1.927 176.669 174.700 0.069 0.000 1.037 529 T CA 1.751 63.939 62.100 0.146 0.000 1.144 529 T CB -0.579 68.430 68.868 0.235 0.000 0.864 529 T HN 0.434 nan 8.240 nan 0.000 0.444 530 H N 0.494 119.594 119.070 0.050 0.000 2.353 530 H HA 0.035 4.621 4.556 0.050 0.000 0.300 530 H C 2.419 177.726 175.328 -0.036 0.000 1.090 530 H CA 1.396 57.460 56.048 0.027 0.000 1.327 530 H CB -0.169 29.621 29.762 0.047 0.000 1.383 530 H HN 0.370 nan 8.280 nan 0.000 0.508 531 M N -0.047 119.570 119.600 0.028 0.000 2.067 531 M HA -0.172 4.338 4.480 0.049 0.000 0.260 531 M C 2.351 178.629 176.300 -0.037 0.000 1.069 531 M CA 1.269 56.505 55.300 -0.107 0.000 1.117 531 M CB -0.087 32.361 32.600 -0.252 0.000 1.334 531 M HN 0.146 nan 8.290 nan 0.000 0.407 532 I N 0.575 121.013 120.570 -0.219 0.000 2.179 532 I HA -0.224 3.975 4.170 0.049 0.000 0.242 532 I C 2.759 178.775 176.117 -0.168 0.000 1.088 532 I CA 1.625 62.747 61.300 -0.296 0.000 1.357 532 I CB -1.725 35.918 38.000 -0.595 0.000 1.051 532 I HN 0.246 nan 8.210 nan 0.000 0.409 533 A N 0.406 123.159 122.820 -0.112 0.000 1.865 533 A HA -0.311 4.039 4.320 0.049 0.000 0.217 533 A C 2.382 179.945 177.584 -0.035 0.000 1.191 533 A CA 2.237 54.231 52.037 -0.071 0.000 0.623 533 A CB -0.952 18.011 19.000 -0.062 0.000 0.826 533 A HN 0.537 nan 8.150 nan 0.000 0.444 534 Q N -0.069 119.741 119.800 0.017 0.000 2.061 534 Q HA -0.164 4.205 4.340 0.049 0.000 0.204 534 Q C 1.890 177.910 176.000 0.032 0.000 0.984 534 Q CA 2.800 58.635 55.803 0.053 0.000 0.846 534 Q CB -0.418 28.407 28.738 0.145 0.000 0.902 534 Q HN 0.738 nan 8.270 nan 0.000 0.421 535 V N -2.156 117.789 119.914 0.052 0.000 3.241 535 V HA -0.072 4.078 4.120 0.049 0.000 0.269 535 V C 1.387 177.459 176.094 -0.036 0.000 1.151 535 V CA 1.175 63.481 62.300 0.009 0.000 1.158 535 V CB -0.424 31.423 31.823 0.040 0.000 0.764 535 V HN 0.464 nan 8.190 nan 0.000 0.508 536 C N 1.056 120.323 119.300 -0.054 0.000 3.104 536 C HA 0.427 4.916 4.460 0.049 0.000 0.284 536 C C 0.988 175.942 174.990 -0.059 0.000 1.326 536 C CA -0.398 58.576 59.018 -0.072 0.000 1.725 536 C CB -1.908 25.767 27.740 -0.108 0.000 2.156 536 C HN 0.782 nan 8.230 nan 0.000 0.638 537 N N 1.356 120.029 118.700 -0.045 0.000 2.738 537 N HA -0.138 4.632 4.740 0.049 0.000 0.249 537 N C -0.728 174.754 175.510 -0.046 0.000 1.047 537 N CA 0.914 53.939 53.050 -0.041 0.000 0.707 537 N CB -1.215 37.246 38.487 -0.044 0.000 0.937 537 N HN 0.543 nan 8.380 nan 0.000 0.545 538 L N -0.483 120.713 121.223 -0.046 0.000 2.303 538 L HA 0.460 4.829 4.340 0.049 0.000 0.256 538 L C 0.132 176.977 176.870 -0.042 0.000 1.034 538 L CA -0.926 53.885 54.840 -0.049 0.000 0.832 538 L CB 1.572 43.598 42.059 -0.054 0.000 1.403 538 L HN -0.139 nan 8.230 nan 0.000 0.419 539 Q N 1.907 121.682 119.800 -0.042 0.000 2.245 539 Q HA 0.434 4.803 4.340 0.049 0.000 0.256 539 Q C -2.468 173.498 176.000 -0.057 0.000 0.942 539 Q CA -1.930 53.846 55.803 -0.045 0.000 0.896 539 Q CB 1.898 30.616 28.738 -0.033 0.000 1.272 539 Q HN 0.221 nan 8.270 nan 0.000 0.442 540 P HA 0.173 nan 4.420 nan 0.000 0.280 540 P C -0.844 176.416 177.300 -0.066 0.000 1.244 540 P CA 0.160 63.179 63.100 -0.134 0.000 0.784 540 P CB 1.437 32.895 31.700 -0.403 0.000 0.913 541 A N 4.137 126.965 122.820 0.012 0.000 2.538 541 A HA 0.233 4.583 4.320 0.049 0.000 0.214 541 A C 0.488 178.105 177.584 0.055 0.000 2.355 541 A CA 0.345 52.407 52.037 0.042 0.000 1.493 541 A CB -0.247 18.812 19.000 0.099 0.000 1.143 541 A HN 0.579 nan 8.150 nan 0.000 0.452 542 Q N -1.140 118.718 119.800 0.096 0.000 2.266 542 Q HA 0.551 4.921 4.340 0.049 0.000 0.261 542 Q C -1.879 174.231 176.000 0.182 0.000 0.985 542 Q CA -0.629 55.236 55.803 0.103 0.000 0.873 542 Q CB 2.451 31.214 28.738 0.041 0.000 1.306 542 Q HN 0.492 nan 8.270 nan 0.000 0.447 543 F N 3.116 123.137 119.950 0.118 0.000 2.402 543 F HA 0.516 5.072 4.527 0.049 0.000 0.355 543 F C -1.414 174.481 175.800 0.158 0.000 1.123 543 F CA -1.039 57.051 58.000 0.151 0.000 1.021 543 F CB 0.486 39.607 39.000 0.202 0.000 1.160 543 F HN 0.376 nan 8.300 nan 0.000 0.451 544 I N 6.554 126.720 120.570 -0.672 0.000 2.330 544 I HA 0.234 4.433 4.170 0.049 0.000 0.289 544 I C -0.701 174.983 176.117 -0.721 0.000 1.001 544 I CA -0.536 60.426 61.300 -0.563 0.000 1.193 544 I CB 1.278 39.116 38.000 -0.269 0.000 1.345 544 I HN 0.625 nan 8.210 nan 0.000 0.461 545 H N 6.014 124.685 119.070 -0.664 0.000 2.541 545 H HA 0.519 5.104 4.556 0.048 0.000 0.316 545 H C -1.221 174.002 175.328 -0.174 0.000 1.043 545 H CA -0.778 55.054 56.048 -0.361 0.000 1.232 545 H CB 1.318 31.012 29.762 -0.114 0.000 1.406 545 H HN 0.306 nan 8.280 nan 0.000 0.469 546 V N 7.580 127.539 119.914 0.075 0.000 2.394 546 V HA 0.189 4.338 4.120 0.049 0.000 0.282 546 V C -0.046 175.900 176.094 -0.247 0.000 1.031 546 V CA -0.636 61.616 62.300 -0.080 0.000 0.881 546 V CB 1.321 33.135 31.823 -0.015 0.000 0.982 546 V HN 0.628 nan 8.190 nan 0.000 0.451 547 L N 4.470 125.536 121.223 -0.261 0.000 2.296 547 L HA 0.621 4.990 4.340 0.049 0.000 0.286 547 L C 1.148 177.825 176.870 -0.321 0.000 1.023 547 L CA -0.157 54.513 54.840 -0.283 0.000 0.812 547 L CB 1.443 43.418 42.059 -0.140 0.000 1.223 547 L HN 0.750 nan 8.230 nan 0.000 0.421 548 G N 2.063 110.631 108.800 -0.387 0.000 2.568 548 G HA2 -0.089 3.901 3.960 0.049 0.000 0.212 548 G HA3 -0.089 3.901 3.960 0.049 0.000 0.212 548 G C 0.361 175.286 174.900 0.042 0.000 1.821 548 G CA -0.175 44.735 45.100 -0.317 0.000 0.904 548 G HN 0.597 nan 8.290 nan 0.000 0.566 549 N N 2.031 120.893 118.700 0.270 0.000 2.402 549 N HA 0.345 5.114 4.740 0.049 0.000 0.259 549 N C -0.499 175.138 175.510 0.212 0.000 1.167 549 N CA -0.068 53.203 53.050 0.368 0.000 0.949 549 N CB 0.660 39.335 38.487 0.314 0.000 1.212 549 N HN 0.315 nan 8.380 nan 0.000 0.493 550 A N 5.027 127.955 122.820 0.180 0.000 2.260 550 A HA 0.387 4.736 4.320 0.049 0.000 0.308 550 A C -0.419 177.184 177.584 0.032 0.000 1.254 550 A CA -0.605 51.453 52.037 0.035 0.000 0.874 550 A CB 0.332 19.447 19.000 0.193 0.000 1.153 550 A HN 0.861 nan 8.150 nan 0.000 0.527 551 H N -0.185 118.864 119.070 -0.034 0.000 2.928 551 H HA 0.713 5.298 4.556 0.048 0.000 0.371 551 H C -1.869 173.371 175.328 -0.147 0.000 1.186 551 H CA -1.118 54.858 56.048 -0.120 0.000 1.134 551 H CB 1.379 30.998 29.762 -0.239 0.000 1.824 551 H HN 0.266 nan 8.280 nan 0.000 0.554 552 V N 2.682 122.596 119.914 -0.000 0.000 2.378 552 V HA 0.116 4.266 4.120 0.049 0.000 0.288 552 V C -0.810 175.275 176.094 -0.015 0.000 1.016 552 V CA -0.687 61.629 62.300 0.027 0.000 0.840 552 V CB 0.634 32.476 31.823 0.031 0.000 0.994 552 V HN 0.576 nan 8.190 nan 0.000 0.431 553 Y N 4.118 124.450 120.300 0.053 0.000 2.526 553 Y HA 0.084 4.664 4.550 0.050 0.000 0.330 553 Y C 1.841 177.676 175.900 -0.108 0.000 1.156 553 Y CA 0.092 58.118 58.100 -0.124 0.000 1.419 553 Y CB 0.404 38.600 38.460 -0.440 0.000 1.250 553 Y HN 0.594 nan 8.280 nan 0.000 0.540 554 N N 2.175 120.935 118.700 0.100 0.000 2.184 554 N HA -0.241 4.528 4.740 0.049 0.000 0.190 554 N C 1.217 176.762 175.510 0.059 0.000 1.011 554 N CA 1.613 54.700 53.050 0.062 0.000 0.867 554 N CB -0.272 38.244 38.487 0.047 0.000 0.993 554 N HN 0.717 nan 8.380 nan 0.000 0.433 555 N N -0.349 118.364 118.700 0.023 0.000 2.461 555 N HA -0.087 4.683 4.740 0.049 0.000 0.188 555 N C 0.533 176.154 175.510 0.184 0.000 1.134 555 N CA 0.535 53.614 53.050 0.048 0.000 0.878 555 N CB -0.551 37.938 38.487 0.004 0.000 0.972 555 N HN 0.508 nan 8.380 nan 0.000 0.456 556 H N -0.468 118.675 119.070 0.121 0.000 2.705 556 H HA 0.342 4.929 4.556 0.052 0.000 0.269 556 H C 1.645 177.023 175.328 0.082 0.000 0.998 556 H CA -0.421 55.692 56.048 0.107 0.000 1.193 556 H CB 0.746 30.598 29.762 0.150 0.000 1.485 556 H HN 0.047 nan 8.280 nan 0.000 0.521 557 I N 1.309 121.991 120.570 0.188 0.000 2.145 557 I HA -0.337 3.862 4.170 0.049 0.000 0.244 557 I C 1.738 177.910 176.117 0.093 0.000 1.075 557 I CA 1.427 62.801 61.300 0.123 0.000 1.332 557 I CB -0.113 37.939 38.000 0.086 0.000 1.033 557 I HN 0.305 nan 8.210 nan 0.000 0.410 558 D N 0.539 120.985 120.400 0.076 0.000 2.117 558 D HA -0.118 4.552 4.640 0.049 0.000 0.197 558 D C 2.396 178.720 176.300 0.040 0.000 0.987 558 D CA 1.458 55.483 54.000 0.042 0.000 0.829 558 D CB -0.238 40.583 40.800 0.035 0.000 0.961 558 D HN 0.245 nan 8.370 nan 0.000 0.460 559 S N 0.564 116.299 115.700 0.059 0.000 2.382 559 S HA -0.073 4.427 4.470 0.049 0.000 0.228 559 S C 2.209 176.833 174.600 0.040 0.000 1.027 559 S CA 0.530 58.753 58.200 0.038 0.000 0.991 559 S CB -0.192 63.025 63.200 0.028 0.000 0.823 559 S HN 0.248 nan 8.310 nan 0.000 0.469 560 L N 0.870 122.135 121.223 0.069 0.000 2.217 560 L HA -0.010 4.360 4.340 0.049 0.000 0.211 560 L C 2.396 179.330 176.870 0.107 0.000 1.107 560 L CA 0.948 55.834 54.840 0.077 0.000 0.783 560 L CB -0.336 41.776 42.059 0.088 0.000 0.919 560 L HN 0.227 nan 8.230 nan 0.000 0.442 561 K N 0.275 120.729 120.400 0.089 0.000 2.097 561 K HA -0.132 4.218 4.320 0.049 0.000 0.206 561 K C 2.055 178.667 176.600 0.021 0.000 1.049 561 K CA 1.251 57.560 56.287 0.038 0.000 0.933 561 K CB -0.084 32.328 32.500 -0.146 0.000 0.717 561 K HN 0.253 nan 8.250 nan 0.000 0.442 562 I N 0.834 121.408 120.570 0.007 0.000 2.202 562 I HA -0.293 3.906 4.170 0.049 0.000 0.242 562 I C 2.751 178.864 176.117 -0.007 0.000 1.091 562 I CA 1.204 62.501 61.300 -0.005 0.000 1.368 562 I CB -0.205 37.790 38.000 -0.008 0.000 1.058 562 I HN 0.255 nan 8.210 nan 0.000 0.410 563 Q N 0.635 120.434 119.800 -0.001 0.000 2.061 563 Q HA -0.249 4.120 4.340 0.049 0.000 0.204 563 Q C 2.233 178.216 176.000 -0.028 0.000 0.984 563 Q CA 1.725 57.510 55.803 -0.030 0.000 0.846 563 Q CB -0.035 28.707 28.738 0.006 0.000 0.902 563 Q HN 0.329 nan 8.270 nan 0.000 0.421 564 L N 1.187 122.430 121.223 0.033 0.000 2.349 564 L HA -0.156 4.213 4.340 0.049 0.000 0.220 564 L C 1.274 178.231 176.870 0.145 0.000 1.130 564 L CA 1.272 56.136 54.840 0.041 0.000 0.791 564 L CB -0.257 41.791 42.059 -0.018 0.000 0.918 564 L HN 0.222 nan 8.230 nan 0.000 0.444 565 N N -0.363 118.401 118.700 0.107 0.000 2.268 565 N HA 0.095 4.864 4.740 0.049 0.000 0.204 565 N C 0.011 175.521 175.510 0.001 0.000 1.124 565 N CA 0.130 53.245 53.050 0.108 0.000 0.838 565 N CB 0.371 38.910 38.487 0.086 0.000 0.994 565 N HN 0.312 nan 8.380 nan 0.000 0.489 566 R N 0.357 120.795 120.500 -0.104 0.000 2.532 566 R HA 0.478 4.847 4.340 0.049 0.000 0.295 566 R C -0.105 176.042 176.300 -0.256 0.000 0.968 566 R CA -0.566 55.348 56.100 -0.310 0.000 0.916 566 R CB 1.893 31.772 30.300 -0.701 0.000 1.124 566 R HN -0.042 nan 8.270 nan 0.000 0.463 567 I N 4.562 125.016 120.570 -0.193 0.000 2.325 567 I HA 0.211 4.411 4.170 0.049 0.000 0.291 567 I C -1.954 173.980 176.117 -0.305 0.000 1.019 567 I CA -2.265 58.938 61.300 -0.162 0.000 1.302 567 I CB 1.353 39.292 38.000 -0.102 0.000 1.401 567 I HN 0.238 nan 8.210 nan 0.000 0.485 568 P HA -0.026 nan 4.420 nan 0.000 0.267 568 P C -1.247 175.706 177.300 -0.578 0.000 1.201 568 P CA 0.392 63.107 63.100 -0.642 0.000 0.775 568 P CB 0.300 31.227 31.700 -1.287 0.000 0.854 569 Y N 1.697 121.872 120.300 -0.208 0.000 2.534 569 Y HA 0.399 4.976 4.550 0.046 0.000 0.329 569 Y C -1.654 174.252 175.900 0.010 0.000 1.154 569 Y CA -2.504 55.550 58.100 -0.076 0.000 1.192 569 Y CB 0.144 38.565 38.460 -0.065 0.000 1.275 569 Y HN 0.307 nan 8.280 nan 0.000 0.491 570 P HA -0.009 nan 4.420 nan 0.000 0.269 570 P C -0.697 176.771 177.300 0.280 0.000 1.209 570 P CA 0.197 63.423 63.100 0.210 0.000 0.776 570 P CB 0.385 32.192 31.700 0.177 0.000 0.876 571 F N 3.476 123.575 119.950 0.249 0.000 2.490 571 F HA 0.204 4.759 4.527 0.046 0.000 0.336 571 F C -0.866 175.102 175.800 0.279 0.000 1.178 571 F CA -1.525 56.629 58.000 0.257 0.000 1.301 571 F CB -0.952 38.153 39.000 0.175 0.000 1.175 571 F HN 0.312 nan 8.300 nan 0.000 0.593 572 P HA 0.307 nan 4.420 nan 0.000 0.306 572 P C -0.910 176.595 177.300 0.342 0.000 1.309 572 P CA -0.295 63.034 63.100 0.381 0.000 0.759 572 P CB 1.256 33.173 31.700 0.361 0.000 1.314 573 T N -2.812 111.878 114.554 0.227 0.000 2.916 573 T HA 0.610 4.989 4.350 0.049 0.000 0.292 573 T C -0.838 173.869 174.700 0.012 0.000 1.055 573 T CA -0.793 61.419 62.100 0.188 0.000 1.009 573 T CB 1.137 70.099 68.868 0.156 0.000 1.118 573 T HN 0.342 nan 8.240 nan 0.000 0.497 574 L N 0.907 122.069 121.223 -0.102 0.000 2.341 574 L HA 0.786 5.155 4.340 0.049 0.000 0.278 574 L C -0.511 176.231 176.870 -0.214 0.000 1.005 574 L CA -0.537 54.077 54.840 -0.376 0.000 0.818 574 L CB 1.542 43.053 42.059 -0.914 0.000 1.259 574 L HN 0.943 nan 8.230 nan 0.000 0.418 575 K N 5.396 125.697 120.400 -0.164 0.000 2.324 575 K HA 0.653 5.002 4.320 0.049 0.000 0.253 575 K C -1.817 174.711 176.600 -0.120 0.000 0.932 575 K CA -0.656 55.577 56.287 -0.089 0.000 0.799 575 K CB 1.311 33.787 32.500 -0.040 0.000 1.154 575 K HN 0.757 nan 8.250 nan 0.000 0.425 576 L N 2.729 123.892 121.223 -0.100 0.000 2.342 576 L HA 0.330 4.699 4.340 0.049 0.000 0.271 576 L C -0.011 176.812 176.870 -0.079 0.000 1.008 576 L CA -1.315 53.432 54.840 -0.155 0.000 0.818 576 L CB 1.574 43.571 42.059 -0.105 0.000 1.296 576 L HN 0.716 nan 8.230 nan 0.000 0.427 577 N N 4.403 123.043 118.700 -0.100 0.000 2.434 577 N HA 0.020 4.790 4.740 0.049 0.000 0.268 577 N C -1.618 173.854 175.510 -0.063 0.000 1.256 577 N CA -1.302 51.704 53.050 -0.073 0.000 0.914 577 N CB 0.921 39.356 38.487 -0.088 0.000 1.088 577 N HN 0.344 nan 8.380 nan 0.000 0.478 578 P HA -0.061 nan 4.420 nan 0.000 0.226 578 P C 0.079 177.335 177.300 -0.073 0.000 1.153 578 P CA 0.735 63.809 63.100 -0.043 0.000 0.777 578 P CB 0.462 32.146 31.700 -0.027 0.000 0.794 579 D N 0.002 120.348 120.400 -0.091 0.000 2.264 579 D HA -0.034 4.636 4.640 0.049 0.000 0.208 579 D C 0.958 177.158 176.300 -0.168 0.000 0.966 579 D CA 0.627 54.563 54.000 -0.106 0.000 0.864 579 D CB -0.160 40.586 40.800 -0.091 0.000 0.933 579 D HN 0.165 nan 8.370 nan 0.000 0.499 580 I N 1.841 122.254 120.570 -0.262 0.000 2.505 580 I HA -0.028 4.172 4.170 0.049 0.000 0.287 580 I C 1.321 177.221 176.117 -0.362 0.000 1.104 580 I CA 0.235 61.258 61.300 -0.462 0.000 1.387 580 I CB 0.655 38.037 38.000 -1.030 0.000 1.404 580 I HN -0.245 nan 8.210 nan 0.000 0.528 581 K N 4.327 124.568 120.400 -0.265 0.000 2.373 581 K HA 0.250 4.599 4.320 0.049 0.000 0.200 581 K C -0.008 176.515 176.600 -0.129 0.000 1.054 581 K CA 0.139 56.331 56.287 -0.158 0.000 1.065 581 K CB 0.494 32.931 32.500 -0.106 0.000 0.886 581 K HN 0.519 nan 8.250 nan 0.000 0.546 582 N N 0.718 119.317 118.700 -0.169 0.000 2.238 582 N HA 0.128 4.897 4.740 0.049 0.000 0.302 582 N C 0.694 176.189 175.510 -0.026 0.000 1.072 582 N CA -0.456 52.550 53.050 -0.074 0.000 0.792 582 N CB 2.199 40.656 38.487 -0.050 0.000 1.425 582 N HN -0.221 nan 8.380 nan 0.000 0.478 583 I N 2.049 122.682 120.570 0.105 0.000 2.300 583 I HA -0.243 3.957 4.170 0.049 0.000 0.252 583 I C 1.559 177.862 176.117 0.310 0.000 1.119 583 I CA 1.864 63.329 61.300 0.275 0.000 1.384 583 I CB -0.044 38.071 38.000 0.192 0.000 1.062 583 I HN 0.600 nan 8.210 nan 0.000 0.426 584 E N -0.325 119.975 120.200 0.167 0.000 2.481 584 E HA -0.102 4.277 4.350 0.049 0.000 0.195 584 E C 0.877 177.546 176.600 0.114 0.000 1.047 584 E CA 0.533 57.025 56.400 0.154 0.000 0.867 584 E CB 0.027 29.789 29.700 0.103 0.000 0.858 584 E HN 0.499 nan 8.360 nan 0.000 0.513 585 D N -0.359 120.052 120.400 0.019 0.000 2.349 585 D HA 0.020 4.690 4.640 0.049 0.000 0.214 585 D C -0.317 175.938 176.300 -0.075 0.000 1.063 585 D CA 0.140 54.103 54.000 -0.061 0.000 0.847 585 D CB 0.075 40.777 40.800 -0.162 0.000 0.933 585 D HN 0.039 nan 8.370 nan 0.000 0.513 586 F N 1.626 121.624 119.950 0.080 0.000 2.429 586 F HA 0.208 4.765 4.527 0.050 0.000 0.348 586 F C 1.562 177.458 175.800 0.161 0.000 1.109 586 F CA -0.153 57.908 58.000 0.101 0.000 1.232 586 F CB 0.843 39.961 39.000 0.198 0.000 1.157 586 F HN -0.267 nan 8.300 nan 0.000 0.564 587 T N 0.306 115.078 114.554 0.363 0.000 2.907 587 T HA 0.350 4.730 4.350 0.049 0.000 0.290 587 T C 0.671 175.589 174.700 0.363 0.000 1.066 587 T CA -0.741 61.521 62.100 0.270 0.000 1.012 587 T CB 1.322 70.276 68.868 0.143 0.000 1.184 587 T HN 0.431 nan 8.240 nan 0.000 0.522 588 I N 1.688 122.398 120.570 0.234 0.000 2.315 588 I HA -0.137 4.063 4.170 0.049 0.000 0.251 588 I C 2.376 178.643 176.117 0.251 0.000 1.125 588 I CA 2.324 63.745 61.300 0.202 0.000 1.392 588 I CB -0.514 37.517 38.000 0.052 0.000 1.065 588 I HN 0.854 nan 8.210 nan 0.000 0.424 589 S N -1.146 114.656 115.700 0.171 0.000 2.561 589 S HA -0.044 4.455 4.470 0.049 0.000 0.225 589 S C 1.407 176.076 174.600 0.115 0.000 0.977 589 S CA 0.600 58.871 58.200 0.119 0.000 0.926 589 S CB -0.560 62.679 63.200 0.064 0.000 0.769 589 S HN 0.458 nan 8.310 nan 0.000 0.533 590 D N 0.700 121.187 120.400 0.145 0.000 2.349 590 D HA 0.206 4.876 4.640 0.049 0.000 0.224 590 D C -0.744 175.400 176.300 -0.261 0.000 1.029 590 D CA 0.347 54.317 54.000 -0.051 0.000 0.879 590 D CB -0.048 40.710 40.800 -0.071 0.000 0.906 590 D HN 0.415 nan 8.370 nan 0.000 0.528 591 F N 0.054 120.004 119.950 0.000 0.000 2.495 591 F HA 0.387 4.945 4.527 0.051 0.000 0.327 591 F C 0.424 176.169 175.800 -0.091 0.000 1.103 591 F CA -0.700 57.255 58.000 -0.075 0.000 0.949 591 F CB 2.044 40.965 39.000 -0.132 0.000 1.142 591 F HN -0.462 nan 8.300 nan 0.000 0.457 592 T N 4.356 118.928 114.554 0.031 0.000 2.991 592 T HA 0.512 4.891 4.350 0.049 0.000 0.303 592 T C -0.920 173.732 174.700 -0.080 0.000 1.015 592 T CA -0.478 61.615 62.100 -0.012 0.000 1.007 592 T CB 1.494 70.356 68.868 -0.010 0.000 1.034 592 T HN 0.179 nan 8.240 nan 0.000 0.446 593 I N 3.516 124.041 120.570 -0.075 0.000 2.336 593 I HA 0.369 4.568 4.170 0.049 0.000 0.292 593 I C 0.261 176.383 176.117 0.008 0.000 0.991 593 I CA -0.586 60.651 61.300 -0.106 0.000 1.227 593 I CB 1.454 39.373 38.000 -0.135 0.000 1.366 593 I HN 0.645 nan 8.210 nan 0.000 0.466 594 Q N 5.273 125.095 119.800 0.036 0.000 2.345 594 Q HA 0.420 4.789 4.340 0.049 0.000 0.268 594 Q C -0.156 175.930 176.000 0.143 0.000 1.054 594 Q CA -0.829 55.024 55.803 0.084 0.000 0.835 594 Q CB 1.782 30.557 28.738 0.062 0.000 1.339 594 Q HN 0.438 nan 8.270 nan 0.000 0.447 595 N N 1.014 119.799 118.700 0.142 0.000 2.727 595 N HA -0.226 4.544 4.740 0.049 0.000 0.249 595 N C -1.330 174.319 175.510 0.232 0.000 1.048 595 N CA 0.757 53.898 53.050 0.150 0.000 0.714 595 N CB -0.909 37.656 38.487 0.131 0.000 0.959 595 N HN 0.565 nan 8.380 nan 0.000 0.544 596 Y N 0.983 121.346 120.300 0.104 0.000 2.584 596 Y HA 0.347 4.924 4.550 0.045 0.000 0.351 596 Y C -0.147 175.814 175.900 0.101 0.000 1.030 596 Y CA -0.573 57.617 58.100 0.150 0.000 1.332 596 Y CB 0.498 39.062 38.460 0.173 0.000 1.148 596 Y HN -0.035 nan 8.280 nan 0.000 0.528 597 V N 8.402 128.257 119.914 -0.099 0.000 2.398 597 V HA 0.392 4.541 4.120 0.049 0.000 0.286 597 V C -0.698 175.094 176.094 -0.504 0.000 1.026 597 V CA -0.478 61.550 62.300 -0.452 0.000 0.868 597 V CB 1.034 32.589 31.823 -0.447 0.000 0.982 597 V HN 0.888 nan 8.190 nan 0.000 0.443 598 H N 1.301 120.005 119.070 -0.610 0.000 2.990 598 H HA 0.631 5.215 4.556 0.047 0.000 0.343 598 H C -0.682 174.552 175.328 -0.157 0.000 1.270 598 H CA -0.935 54.934 56.048 -0.299 0.000 1.118 598 H CB 1.023 30.456 29.762 -0.549 0.000 1.861 598 H HN 0.550 nan 8.280 nan 0.000 0.544 599 H N -0.109 119.096 119.070 0.225 0.000 2.509 599 H HA 0.117 4.700 4.556 0.045 0.000 0.360 599 H C 0.085 175.532 175.328 0.199 0.000 1.398 599 H CA -0.048 56.106 56.048 0.177 0.000 1.429 599 H CB 1.089 30.929 29.762 0.131 0.000 1.611 599 H HN 0.850 nan 8.280 nan 0.000 0.606 600 E N 1.145 121.488 120.200 0.239 0.000 2.383 600 E HA 0.093 4.472 4.350 0.049 0.000 0.264 600 E C -0.274 176.381 176.600 0.092 0.000 1.050 600 E CA -0.881 55.609 56.400 0.150 0.000 0.896 600 E CB 0.818 30.572 29.700 0.090 0.000 0.982 600 E HN 0.462 nan 8.360 nan 0.000 0.424 601 K N 2.315 122.728 120.400 0.022 0.000 2.455 601 K HA 0.113 4.463 4.320 0.049 0.000 0.269 601 K C -0.611 175.985 176.600 -0.007 0.000 0.972 601 K CA 0.163 56.429 56.287 -0.036 0.000 0.938 601 K CB 0.381 32.838 32.500 -0.072 0.000 0.931 601 K HN 0.560 nan 8.250 nan 0.000 0.507 602 I N 1.317 121.874 120.570 -0.022 0.000 2.607 602 I HA 0.095 4.295 4.170 0.049 0.000 0.290 602 I C -0.966 175.141 176.117 -0.018 0.000 1.129 602 I CA -0.934 60.358 61.300 -0.012 0.000 1.042 602 I CB 2.484 40.474 38.000 -0.017 0.000 1.242 602 I HN 0.626 nan 8.210 nan 0.000 0.421 603 S N 6.350 122.047 115.700 -0.004 0.000 2.411 603 S HA 0.251 4.750 4.470 0.049 0.000 0.294 603 S C 1.236 175.829 174.600 -0.011 0.000 1.115 603 S CA -0.709 57.492 58.200 0.001 0.000 1.071 603 S CB 0.917 64.128 63.200 0.018 0.000 0.967 603 S HN 0.489 nan 8.310 nan 0.000 0.488 604 M N 1.146 120.708 119.600 -0.062 0.000 2.202 604 M HA -0.043 4.467 4.480 0.049 0.000 0.262 604 M C 0.793 177.124 176.300 0.052 0.000 1.063 604 M CA 1.011 56.224 55.300 -0.146 0.000 1.097 604 M CB -1.025 31.243 32.600 -0.553 0.000 1.382 604 M HN 0.459 nan 8.290 nan 0.000 0.413 605 D N 0.496 120.956 120.400 0.100 0.000 2.425 605 D HA 0.045 4.714 4.640 0.049 0.000 0.247 605 D C 1.039 177.399 176.300 0.101 0.000 1.147 605 D CA 0.150 54.241 54.000 0.153 0.000 0.879 605 D CB 1.071 41.931 40.800 0.100 0.000 1.179 605 D HN 0.154 nan 8.370 nan 0.000 0.456 606 M N 2.550 122.211 119.600 0.102 0.000 2.229 606 M HA -0.128 4.382 4.480 0.049 0.000 0.264 606 M C 1.758 178.085 176.300 0.045 0.000 1.063 606 M CA 0.964 56.304 55.300 0.066 0.000 1.114 606 M CB 0.098 32.734 32.600 0.060 0.000 1.387 606 M HN 0.482 nan 8.290 nan 0.000 0.420 607 A N 0.228 123.074 122.820 0.043 0.000 2.123 607 A HA 0.364 4.713 4.320 0.049 0.000 0.214 607 A C 1.327 178.929 177.584 0.029 0.000 1.152 607 A CA 0.621 52.676 52.037 0.030 0.000 0.728 607 A CB -0.512 18.502 19.000 0.023 0.000 0.814 607 A HN 0.412 nan 8.150 nan 0.000 0.464 608 A N 0.000 122.842 122.820 0.037 0.000 2.254 608 A HA 0.000 4.349 4.320 0.049 0.000 0.244 608 A CA 0.000 52.057 52.037 0.033 0.000 0.836 608 A CB 0.000 19.023 19.000 0.039 0.000 0.831 608 A HN 0.000 nan 8.150 nan 0.000 0.486