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 2iwc_1_A DATA FIRST_RESID 331 DATA SEQUENCE GHMSAHVQQD KYETNVSYKK LNQLAPYFKG FDGSFVLYNE REQAYSIYNE DATA SEQUENCE PESKQRYSPN XTYKIYLALM AFDQNLLSLN HTEQQWDKHQ YPFKEWNQDQ DATA SEQUENCE NLNSSMKYSV NWYYENLNKH LRQDEVKSYL DLIEYGNEEI SGNENYWNES DATA SEQUENCE SLKISAIEQV NLLKNMKQHN MHFDNKAIEK VENSMTLKQK DTYKYVGKTG DATA SEQUENCE TGIVNHKEAN GWFVGYVETK DNTYYFATHL KGEDNANGEK AQQISERILK DATA SEQUENCE EMELI 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 331 G HA2 0.000 nan 3.960 nan 0.000 0.244 331 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 331 G C 0.000 174.837 174.900 -0.105 0.000 0.946 331 G CA 0.000 45.082 45.100 -0.030 0.000 0.502 332 H N 1.768 120.835 119.070 -0.004 0.000 2.473 332 H HA 0.242 4.798 4.556 0.000 0.000 0.327 332 H C 1.405 176.750 175.328 0.029 0.000 1.105 332 H CA -0.388 55.664 56.048 0.007 0.000 1.280 332 H CB 2.204 31.962 29.762 -0.007 0.000 1.450 332 H HN 0.548 nan 8.280 nan 0.000 0.492 333 M N 2.795 122.486 119.600 0.153 0.000 2.195 333 M HA -0.228 4.252 4.480 0.000 0.000 0.260 333 M C 1.987 178.376 176.300 0.149 0.000 1.066 333 M CA 1.981 57.386 55.300 0.175 0.000 1.089 333 M CB -0.034 32.634 32.600 0.113 0.000 1.377 333 M HN 0.637 nan 8.290 nan 0.000 0.411 334 S N 0.817 116.589 115.700 0.120 0.000 2.387 334 S HA -0.170 4.300 4.470 0.000 0.000 0.230 334 S C 2.052 176.660 174.600 0.014 0.000 1.035 334 S CA 1.278 59.513 58.200 0.059 0.000 1.014 334 S CB -1.088 62.129 63.200 0.029 0.000 0.836 334 S HN 0.648 nan 8.310 nan 0.000 0.466 335 A N 2.675 125.482 122.820 -0.021 0.000 1.903 335 A HA -0.239 4.081 4.320 0.000 0.000 0.219 335 A C 2.215 179.709 177.584 -0.149 0.000 1.191 335 A CA 1.918 53.881 52.037 -0.125 0.000 0.638 335 A CB -1.310 17.558 19.000 -0.220 0.000 0.823 335 A HN 0.745 nan 8.150 nan 0.000 0.451 336 H N -0.890 118.191 119.070 0.018 0.000 2.357 336 H HA -0.051 4.505 4.556 0.000 0.000 0.301 336 H C 2.355 177.685 175.328 0.003 0.000 1.082 336 H CA 1.648 57.702 56.048 0.011 0.000 1.342 336 H CB -0.578 29.192 29.762 0.013 0.000 1.389 336 H HN 0.319 nan 8.280 nan 0.000 0.511 337 V N 1.257 121.240 119.914 0.115 0.000 2.343 337 V HA -0.253 3.867 4.120 0.000 0.000 0.247 337 V C 2.327 178.431 176.094 0.017 0.000 1.051 337 V CA 1.728 64.059 62.300 0.052 0.000 1.036 337 V CB -0.515 31.331 31.823 0.039 0.000 0.654 337 V HN 0.388 nan 8.190 nan 0.000 0.451 338 Q N -0.067 119.734 119.800 0.002 0.000 2.230 338 Q HA -0.211 4.129 4.340 0.000 0.000 0.202 338 Q C 2.346 178.337 176.000 -0.015 0.000 0.963 338 Q CA 1.337 57.128 55.803 -0.020 0.000 0.866 338 Q CB -0.131 28.585 28.738 -0.037 0.000 0.931 338 Q HN 0.854 nan 8.270 nan 0.000 0.452 339 Q N 0.350 120.149 119.800 -0.001 0.000 2.436 339 Q HA -0.152 4.188 4.340 0.000 0.000 0.209 339 Q C 0.573 176.586 176.000 0.020 0.000 0.965 339 Q CA 1.274 57.085 55.803 0.014 0.000 0.910 339 Q CB 0.109 28.865 28.738 0.030 0.000 0.980 339 Q HN 0.124 nan 8.270 nan 0.000 0.491 340 D N 0.448 120.853 120.400 0.008 0.000 2.340 340 D HA 0.128 4.768 4.640 0.000 0.000 0.220 340 D C -0.592 175.674 176.300 -0.058 0.000 1.039 340 D CA 0.358 54.342 54.000 -0.025 0.000 0.866 340 D CB 0.406 41.188 40.800 -0.030 0.000 0.913 340 D HN 0.139 nan 8.370 nan 0.000 0.523 341 K N -0.129 120.255 120.400 -0.028 0.000 2.468 341 K HA 0.168 4.488 4.320 0.000 0.000 0.252 341 K C -1.301 175.322 176.600 0.039 0.000 0.932 341 K CA -0.947 55.328 56.287 -0.021 0.000 0.794 341 K CB 2.246 34.722 32.500 -0.041 0.000 1.241 341 K HN -0.036 nan 8.250 nan 0.000 0.428 342 Y N 2.722 122.968 120.300 -0.091 0.000 2.436 342 Y HA 0.038 4.588 4.550 0.000 0.000 0.343 342 Y C -0.164 175.684 175.900 -0.086 0.000 1.008 342 Y CA -0.114 57.932 58.100 -0.090 0.000 1.241 342 Y CB 0.710 39.109 38.460 -0.103 0.000 1.153 342 Y HN 0.392 nan 8.280 nan 0.000 0.521 343 E N 5.274 125.199 120.200 -0.458 0.000 2.081 343 E HA 0.155 4.505 4.350 0.000 0.000 0.281 343 E C -0.665 175.534 176.600 -0.669 0.000 0.986 343 E CA -0.130 56.011 56.400 -0.433 0.000 0.796 343 E CB 1.574 31.129 29.700 -0.241 0.000 1.085 343 E HN 0.652 nan 8.360 nan 0.000 0.398 344 T N 1.977 116.199 114.554 -0.552 0.000 2.900 344 T HA 0.317 4.667 4.350 0.000 0.000 0.303 344 T C -0.713 173.862 174.700 -0.207 0.000 1.142 344 T CA -0.878 60.973 62.100 -0.416 0.000 1.007 344 T CB 0.687 69.284 68.868 -0.451 0.000 1.156 344 T HN 0.407 nan 8.240 nan 0.000 0.490 345 N N 3.033 121.658 118.700 -0.126 0.000 2.598 345 N HA 0.179 4.919 4.740 0.000 0.000 0.309 345 N C -0.182 175.322 175.510 -0.009 0.000 1.645 345 N CA -0.385 52.635 53.050 -0.049 0.000 0.936 345 N CB 0.293 38.757 38.487 -0.038 0.000 1.323 345 N HN 0.341 nan 8.380 nan 0.000 0.497 346 V N 0.524 120.423 119.914 -0.025 0.000 2.740 346 V HA 0.133 4.253 4.120 0.000 0.000 0.303 346 V C 0.457 176.630 176.094 0.132 0.000 1.054 346 V CA 0.099 62.415 62.300 0.026 0.000 1.106 346 V CB 0.790 32.550 31.823 -0.104 0.000 0.957 346 V HN 0.507 nan 8.190 nan 0.000 0.486 347 S N 5.600 121.388 115.700 0.148 0.000 2.592 347 S HA 0.560 5.030 4.470 0.000 0.000 0.271 347 S C -0.888 173.873 174.600 0.269 0.000 1.326 347 S CA -0.007 58.264 58.200 0.119 0.000 1.024 347 S CB 0.672 63.913 63.200 0.069 0.000 0.921 347 S HN 0.813 nan 8.310 nan 0.000 0.527 348 Y N -1.146 119.231 120.300 0.128 0.000 2.552 348 Y HA 0.556 5.106 4.550 0.000 0.000 0.337 348 Y C -1.078 174.908 175.900 0.144 0.000 1.094 348 Y CA -1.385 56.822 58.100 0.178 0.000 1.028 348 Y CB 0.665 39.223 38.460 0.163 0.000 1.321 348 Y HN 0.335 nan 8.280 nan 0.000 0.456 349 K N 3.341 123.900 120.400 0.265 0.000 2.339 349 K HA 0.233 4.553 4.320 0.000 0.000 0.286 349 K C -0.713 176.087 176.600 0.334 0.000 1.050 349 K CA -0.613 55.792 56.287 0.197 0.000 0.956 349 K CB 0.880 33.492 32.500 0.187 0.000 0.990 349 K HN 0.636 nan 8.250 nan 0.000 0.475 350 K N 2.996 123.543 120.400 0.244 0.000 2.412 350 K HA 0.070 4.391 4.320 0.000 0.000 0.281 350 K C 0.164 176.934 176.600 0.283 0.000 1.027 350 K CA 0.143 56.621 56.287 0.318 0.000 0.989 350 K CB 0.426 33.050 32.500 0.208 0.000 0.935 350 K HN 0.401 nan 8.250 nan 0.000 0.475 351 L N 3.453 124.875 121.223 0.332 0.000 3.030 351 L HA 0.136 4.476 4.340 0.000 0.000 0.252 351 L C 0.851 177.931 176.870 0.350 0.000 1.316 351 L CA -0.219 54.811 54.840 0.317 0.000 0.975 351 L CB -0.115 42.171 42.059 0.378 0.000 1.357 351 L HN 0.653 nan 8.230 nan 0.000 0.534 352 N N 0.765 119.642 118.700 0.294 0.000 2.459 352 N HA -0.172 4.568 4.740 0.000 0.000 0.181 352 N C 2.032 177.650 175.510 0.179 0.000 1.046 352 N CA 0.608 53.850 53.050 0.320 0.000 0.904 352 N CB 0.370 38.996 38.487 0.231 0.000 0.964 352 N HN 0.459 nan 8.380 nan 0.000 0.444 353 Q N 0.229 120.096 119.800 0.111 0.000 2.515 353 Q HA -0.075 4.265 4.340 0.000 0.000 0.212 353 Q C 1.135 177.100 176.000 -0.058 0.000 0.970 353 Q CA 0.795 56.611 55.803 0.022 0.000 0.941 353 Q CB -0.265 28.488 28.738 0.024 0.000 0.998 353 Q HN 0.492 nan 8.270 nan 0.000 0.518 354 L N 0.250 121.443 121.223 -0.050 0.000 2.558 354 L HA 0.144 4.484 4.340 0.000 0.000 0.225 354 L C 2.389 179.071 176.870 -0.313 0.000 1.128 354 L CA 0.415 55.201 54.840 -0.090 0.000 0.868 354 L CB -0.474 41.609 42.059 0.039 0.000 1.006 354 L HN 0.200 nan 8.230 nan 0.000 0.454 355 A N 1.537 124.092 122.820 -0.441 0.000 1.927 355 A HA -0.183 4.137 4.320 0.000 0.000 0.220 355 A C -0.112 177.409 177.584 -0.106 0.000 1.185 355 A CA 1.871 53.718 52.037 -0.317 0.000 0.639 355 A CB -1.741 17.268 19.000 0.015 0.000 0.820 355 A HN 0.294 nan 8.150 nan 0.000 0.451 356 P HA -0.141 nan 4.420 nan 0.000 0.219 356 P C 0.772 177.962 177.300 -0.183 0.000 1.146 356 P CA 1.022 63.992 63.100 -0.216 0.000 0.808 356 P CB -0.231 31.257 31.700 -0.353 0.000 0.779 357 Y N -2.680 117.566 120.300 -0.089 0.000 2.497 357 Y HA -0.039 4.511 4.550 0.000 0.000 0.292 357 Y C 1.228 176.933 175.900 -0.325 0.000 1.137 357 Y CA 0.295 58.247 58.100 -0.248 0.000 1.285 357 Y CB -0.560 37.658 38.460 -0.404 0.000 0.991 357 Y HN -0.094 nan 8.280 nan 0.000 0.556 358 F N 0.400 120.413 119.950 0.105 0.000 2.684 358 F HA 0.178 4.705 4.527 0.000 0.000 0.298 358 F C 0.856 176.801 175.800 0.242 0.000 1.120 358 F CA -0.804 57.334 58.000 0.230 0.000 1.332 358 F CB -0.090 39.046 39.000 0.226 0.000 0.986 358 F HN -0.272 nan 8.300 nan 0.000 0.524 359 K N 0.868 121.402 120.400 0.223 0.000 2.504 359 K HA 0.194 4.514 4.320 0.000 0.000 0.278 359 K C 1.294 177.872 176.600 -0.038 0.000 1.025 359 K CA 1.245 57.584 56.287 0.086 0.000 1.093 359 K CB 0.024 32.535 32.500 0.018 0.000 0.873 359 K HN 0.520 nan 8.250 nan 0.000 0.483 360 G N 3.221 111.930 108.800 -0.152 0.000 2.176 360 G HA2 -0.252 3.708 3.960 0.000 0.000 0.253 360 G HA3 -0.252 3.708 3.960 0.000 0.000 0.253 360 G C -0.351 174.126 174.900 -0.704 0.000 0.979 360 G CA 0.162 44.984 45.100 -0.465 0.000 0.641 360 G HN 0.546 nan 8.290 nan 0.000 0.530 361 F N 0.087 120.101 119.950 0.107 0.000 2.599 361 F HA 0.519 5.046 4.527 0.000 0.000 0.311 361 F C -0.550 175.328 175.800 0.130 0.000 1.076 361 F CA -1.225 56.840 58.000 0.109 0.000 0.937 361 F CB 1.561 40.650 39.000 0.148 0.000 1.282 361 F HN -0.198 nan 8.300 nan 0.000 0.460 362 D N 1.770 122.340 120.400 0.284 0.000 2.393 362 D HA 0.412 5.052 4.640 0.000 0.000 0.232 362 D C 0.108 176.509 176.300 0.169 0.000 1.192 362 D CA 0.279 54.394 54.000 0.191 0.000 0.882 362 D CB 1.207 42.090 40.800 0.138 0.000 1.038 362 D HN 0.721 nan 8.370 nan 0.000 0.499 363 G N 0.020 108.908 108.800 0.148 0.000 2.630 363 G HA2 0.559 4.519 3.960 0.000 0.000 0.296 363 G HA3 0.559 4.519 3.960 0.000 0.000 0.296 363 G C -1.011 173.766 174.900 -0.205 0.000 1.285 363 G CA -0.554 44.565 45.100 0.031 0.000 0.958 363 G HN 0.276 nan 8.290 nan 0.000 0.479 364 S N -1.186 114.441 115.700 -0.121 0.000 2.541 364 S HA 0.716 5.186 4.470 0.000 0.000 0.271 364 S C -2.041 172.720 174.600 0.268 0.000 1.133 364 S CA -0.632 57.545 58.200 -0.038 0.000 0.876 364 S CB 1.334 64.548 63.200 0.022 0.000 1.105 364 S HN 0.753 nan 8.310 nan 0.000 0.470 365 F N 4.206 124.282 119.950 0.211 0.000 2.518 365 F HA 0.751 5.278 4.527 0.000 0.000 0.323 365 F C -1.299 174.680 175.800 0.298 0.000 1.129 365 F CA -0.431 57.783 58.000 0.357 0.000 0.920 365 F CB 1.510 40.786 39.000 0.460 0.000 1.160 365 F HN 0.388 nan 8.300 nan 0.000 0.440 366 V N 7.239 126.976 119.914 -0.296 0.000 2.448 366 V HA 0.514 4.634 4.120 0.000 0.000 0.295 366 V C -0.959 174.922 176.094 -0.355 0.000 1.025 366 V CA -0.743 61.465 62.300 -0.154 0.000 0.859 366 V CB 1.567 33.413 31.823 0.038 0.000 0.988 366 V HN 0.715 nan 8.190 nan 0.000 0.431 367 L N 4.918 126.125 121.223 -0.027 0.000 2.362 367 L HA 0.685 5.025 4.340 0.000 0.000 0.271 367 L C -1.431 175.636 176.870 0.329 0.000 1.002 367 L CA -0.425 54.518 54.840 0.172 0.000 0.818 367 L CB 1.875 44.140 42.059 0.343 0.000 1.298 367 L HN 0.667 nan 8.230 nan 0.000 0.420 368 Y N 4.553 124.958 120.300 0.174 0.000 2.338 368 Y HA 0.453 5.004 4.550 0.000 0.000 0.333 368 Y C -0.655 175.298 175.900 0.089 0.000 0.968 368 Y CA -0.734 57.368 58.100 0.003 0.000 1.123 368 Y CB 1.193 39.526 38.460 -0.212 0.000 1.165 368 Y HN 0.672 nan 8.280 nan 0.000 0.452 369 N N 5.404 123.813 118.700 -0.487 0.000 2.420 369 N HA 0.038 4.778 4.740 0.000 0.000 0.249 369 N C 0.755 175.811 175.510 -0.756 0.000 1.033 369 N CA 0.318 53.091 53.050 -0.462 0.000 0.944 369 N CB 1.045 39.391 38.487 -0.235 0.000 1.113 369 N HN 1.066 nan 8.380 nan 0.000 0.502 370 E N 3.766 123.680 120.200 -0.477 0.000 2.031 370 E HA -0.186 4.164 4.350 0.000 0.000 0.193 370 E C 1.609 178.069 176.600 -0.232 0.000 0.994 370 E CA 0.854 57.114 56.400 -0.234 0.000 0.800 370 E CB 0.136 29.844 29.700 0.014 0.000 0.752 370 E HN 0.543 nan 8.360 nan 0.000 0.447 371 R N 0.207 120.563 120.500 -0.239 0.000 2.083 371 R HA -0.143 4.197 4.340 0.000 0.000 0.237 371 R C 1.616 177.834 176.300 -0.137 0.000 1.137 371 R CA 1.605 57.614 56.100 -0.153 0.000 0.951 371 R CB -0.007 30.213 30.300 -0.133 0.000 0.851 371 R HN 0.167 nan 8.270 nan 0.000 0.434 372 E N 0.726 120.819 120.200 -0.179 0.000 2.489 372 E HA -0.052 4.298 4.350 0.000 0.000 0.193 372 E C -0.132 176.368 176.600 -0.167 0.000 1.057 372 E CA 0.159 56.480 56.400 -0.132 0.000 0.866 372 E CB 0.146 29.788 29.700 -0.097 0.000 0.916 372 E HN 0.347 nan 8.360 nan 0.000 0.500 373 Q N -0.587 119.039 119.800 -0.290 0.000 2.439 373 Q HA -0.198 4.142 4.340 0.000 0.000 0.325 373 Q C -0.471 175.376 176.000 -0.255 0.000 1.372 373 Q CA 0.616 56.250 55.803 -0.281 0.000 0.909 373 Q CB -1.825 26.911 28.738 -0.002 0.000 1.167 373 Q HN 0.233 nan 8.270 nan 0.000 0.418 374 A N 0.692 123.195 122.820 -0.528 0.000 2.398 374 A HA 0.687 5.007 4.320 0.000 0.000 0.301 374 A C -1.220 176.291 177.584 -0.122 0.000 1.041 374 A CA -0.597 51.349 52.037 -0.152 0.000 0.711 374 A CB 0.976 19.950 19.000 -0.043 0.000 1.240 374 A HN 0.262 nan 8.150 nan 0.000 0.420 375 Y N 1.181 121.636 120.300 0.258 0.000 2.304 375 Y HA 0.503 5.053 4.550 0.000 0.000 0.328 375 Y C 0.893 176.966 175.900 0.287 0.000 1.123 375 Y CA 0.482 58.779 58.100 0.328 0.000 1.218 375 Y CB 1.745 40.410 38.460 0.342 0.000 1.207 375 Y HN 0.579 nan 8.280 nan 0.000 0.495 376 S N 4.227 120.187 115.700 0.433 0.000 2.500 376 S HA 0.716 5.186 4.470 0.000 0.000 0.301 376 S C -0.866 173.964 174.600 0.383 0.000 1.092 376 S CA -0.724 57.718 58.200 0.404 0.000 1.030 376 S CB 0.960 64.373 63.200 0.355 0.000 1.031 376 S HN 0.447 nan 8.310 nan 0.000 0.483 377 I N 2.835 123.623 120.570 0.363 0.000 2.569 377 I HA 0.311 4.481 4.170 0.000 0.000 0.290 377 I C -1.494 174.788 176.117 0.275 0.000 1.088 377 I CA -0.844 60.581 61.300 0.209 0.000 1.047 377 I CB 1.802 39.685 38.000 -0.196 0.000 1.237 377 I HN 0.650 nan 8.210 nan 0.000 0.421 378 Y N 7.124 127.550 120.300 0.209 0.000 2.326 378 Y HA 0.383 4.933 4.550 0.000 0.000 0.337 378 Y C 0.543 176.447 175.900 0.007 0.000 1.023 378 Y CA -0.579 57.597 58.100 0.126 0.000 1.143 378 Y CB 0.768 39.312 38.460 0.139 0.000 1.183 378 Y HN 0.699 nan 8.280 nan 0.000 0.485 379 N N 4.159 122.347 118.700 -0.854 0.000 2.663 379 N HA -0.223 4.517 4.740 0.000 0.000 0.263 379 N C 1.055 176.352 175.510 -0.355 0.000 1.109 379 N CA 1.023 53.630 53.050 -0.739 0.000 0.701 379 N CB -0.617 37.251 38.487 -1.031 0.000 0.879 379 N HN 1.003 nan 8.380 nan 0.000 0.550 380 E N 0.732 120.765 120.200 -0.278 0.000 2.097 380 E HA -0.135 4.215 4.350 0.000 0.000 0.196 380 E C -1.124 175.372 176.600 -0.173 0.000 1.000 380 E CA 1.769 57.995 56.400 -0.289 0.000 0.804 380 E CB -0.350 29.149 29.700 -0.335 0.000 0.740 380 E HN 0.493 nan 8.360 nan 0.000 0.454 381 P HA -0.132 nan 4.420 nan 0.000 0.215 381 P C 1.178 178.443 177.300 -0.058 0.000 1.157 381 P CA 1.324 64.378 63.100 -0.075 0.000 0.868 381 P CB -0.101 31.566 31.700 -0.055 0.000 0.788 382 E N -0.357 119.806 120.200 -0.061 0.000 2.204 382 E HA -0.111 4.239 4.350 0.000 0.000 0.194 382 E C 2.036 178.656 176.600 0.032 0.000 0.989 382 E CA 1.402 57.813 56.400 0.018 0.000 0.824 382 E CB -0.717 28.995 29.700 0.020 0.000 0.756 382 E HN 0.331 nan 8.360 nan 0.000 0.477 383 S N 0.284 115.964 115.700 -0.035 0.000 2.474 383 S HA -0.052 4.418 4.470 0.000 0.000 0.235 383 S C 1.640 176.248 174.600 0.012 0.000 0.997 383 S CA 0.771 58.968 58.200 -0.006 0.000 0.949 383 S CB 0.021 63.175 63.200 -0.076 0.000 0.766 383 S HN 0.099 nan 8.310 nan 0.000 0.517 384 K N 0.104 120.499 120.400 -0.009 0.000 2.355 384 K HA 0.260 4.580 4.320 0.000 0.000 0.198 384 K C 0.183 176.773 176.600 -0.017 0.000 1.039 384 K CA -0.151 56.150 56.287 0.024 0.000 1.075 384 K CB 0.281 32.780 32.500 -0.001 0.000 0.870 384 K HN 0.273 nan 8.250 nan 0.000 0.540 385 Q N 1.714 121.467 119.800 -0.079 0.000 2.313 385 Q HA 0.105 4.445 4.340 0.000 0.000 0.266 385 Q C -0.365 175.421 176.000 -0.356 0.000 0.989 385 Q CA 0.527 56.176 55.803 -0.257 0.000 0.890 385 Q CB 0.921 29.430 28.738 -0.381 0.000 1.200 385 Q HN 0.138 nan 8.270 nan 0.000 0.396 386 R N 2.395 122.689 120.500 -0.343 0.000 2.357 386 R HA 0.401 4.741 4.340 0.000 0.000 0.296 386 R C -0.714 175.373 176.300 -0.355 0.000 1.052 386 R CA -0.041 55.931 56.100 -0.213 0.000 0.988 386 R CB 0.747 30.999 30.300 -0.079 0.000 1.025 386 R HN 0.497 nan 8.270 nan 0.000 0.469 387 Y N -0.400 119.958 120.300 0.098 0.000 2.553 387 Y HA 0.157 4.707 4.550 0.000 0.000 0.347 387 Y C 0.355 176.433 175.900 0.296 0.000 1.019 387 Y CA -0.905 57.267 58.100 0.120 0.000 1.032 387 Y CB 2.202 40.591 38.460 -0.118 0.000 1.284 387 Y HN 0.519 nan 8.280 nan 0.000 0.466 388 S N 3.936 119.909 115.700 0.454 0.000 2.563 388 S HA 0.000 4.470 4.470 0.000 0.000 0.294 388 S C -1.516 173.456 174.600 0.619 0.000 1.279 388 S CA -0.831 57.617 58.200 0.415 0.000 1.069 388 S CB 0.523 63.907 63.200 0.307 0.000 0.828 388 S HN 0.514 nan 8.310 nan 0.000 0.497 389 P HA -0.046 nan 4.420 nan 0.000 0.227 389 P C -0.050 177.477 177.300 0.378 0.000 1.161 389 P CA 0.395 63.684 63.100 0.317 0.000 0.788 389 P CB -0.346 31.532 31.700 0.297 0.000 0.822 393 Y N 2.632 122.909 120.300 -0.038 0.000 2.439 393 Y HA 0.238 4.788 4.550 0.000 0.000 0.292 393 Y C 2.060 177.796 175.900 -0.273 0.000 1.130 393 Y CA 1.016 59.079 58.100 -0.063 0.000 1.254 393 Y CB -0.027 38.353 38.460 -0.134 0.000 1.000 393 Y HN 0.187 nan 8.280 nan 0.000 0.554 394 K N 0.295 120.415 120.400 -0.467 0.000 2.209 394 K HA -0.157 4.163 4.320 0.000 0.000 0.204 394 K C 1.716 177.952 176.600 -0.607 0.000 1.048 394 K CA 1.598 57.439 56.287 -0.743 0.000 0.940 394 K CB -0.172 31.631 32.500 -1.163 0.000 0.729 394 K HN 0.413 nan 8.250 nan 0.000 0.451 395 I N 0.011 120.240 120.570 -0.568 0.000 2.163 395 I HA -0.321 3.849 4.170 0.000 0.000 0.243 395 I C 1.773 177.401 176.117 -0.815 0.000 1.085 395 I CA 1.618 62.499 61.300 -0.699 0.000 1.347 395 I CB -0.269 37.180 38.000 -0.919 0.000 1.044 395 I HN 0.135 nan 8.210 nan 0.000 0.408 396 Y N -1.053 118.982 120.300 -0.441 0.000 2.397 396 Y HA -0.035 4.515 4.550 0.000 0.000 0.292 396 Y C 2.116 177.651 175.900 -0.610 0.000 1.115 396 Y CA 0.152 57.966 58.100 -0.476 0.000 1.208 396 Y CB -0.486 37.789 38.460 -0.308 0.000 1.046 396 Y HN 0.003 nan 8.280 nan 0.000 0.552 397 L N 0.576 121.374 121.223 -0.709 0.000 2.043 397 L HA -0.221 4.120 4.340 0.000 0.000 0.212 397 L C 2.385 179.052 176.870 -0.338 0.000 1.075 397 L CA 1.988 56.470 54.840 -0.597 0.000 0.752 397 L CB -1.234 40.395 42.059 -0.716 0.000 0.891 397 L HN 0.213 nan 8.230 nan 0.000 0.432 398 A N -1.089 121.581 122.820 -0.250 0.000 1.902 398 A HA -0.163 4.157 4.320 0.000 0.000 0.217 398 A C 2.292 179.815 177.584 -0.102 0.000 1.181 398 A CA 1.761 53.735 52.037 -0.104 0.000 0.623 398 A CB -0.716 18.302 19.000 0.030 0.000 0.818 398 A HN 0.455 nan 8.150 nan 0.000 0.443 399 L N -1.227 119.794 121.223 -0.336 0.000 2.046 399 L HA -0.202 4.138 4.340 0.000 0.000 0.208 399 L C 2.871 179.378 176.870 -0.605 0.000 1.077 399 L CA 1.493 55.967 54.840 -0.610 0.000 0.747 399 L CB -0.490 40.798 42.059 -1.284 0.000 0.896 399 L HN 0.407 nan 8.230 nan 0.000 0.432 400 M N -0.632 118.618 119.600 -0.584 0.000 2.106 400 M HA -0.246 4.234 4.480 0.000 0.000 0.259 400 M C 2.448 178.602 176.300 -0.243 0.000 1.068 400 M CA 2.040 57.023 55.300 -0.528 0.000 1.100 400 M CB -0.496 31.774 32.600 -0.550 0.000 1.351 400 M HN 0.355 nan 8.290 nan 0.000 0.404 401 A N -0.441 122.253 122.820 -0.209 0.000 1.929 401 A HA -0.099 4.221 4.320 0.000 0.000 0.216 401 A C 1.852 179.329 177.584 -0.179 0.000 1.176 401 A CA 1.181 53.102 52.037 -0.193 0.000 0.628 401 A CB -0.863 17.970 19.000 -0.279 0.000 0.816 401 A HN 0.404 nan 8.150 nan 0.000 0.444 402 F N -0.028 119.846 119.950 -0.126 0.000 2.113 402 F HA -0.162 4.365 4.527 0.000 0.000 0.297 402 F C 2.161 177.959 175.800 -0.003 0.000 1.103 402 F CA 1.776 59.733 58.000 -0.071 0.000 1.248 402 F CB -0.274 38.669 39.000 -0.095 0.000 0.999 402 F HN 0.278 nan 8.300 nan 0.000 0.475 403 D N -0.607 119.929 120.400 0.227 0.000 2.178 403 D HA -0.153 4.487 4.640 0.000 0.000 0.201 403 D C 1.850 178.283 176.300 0.223 0.000 0.980 403 D CA 0.971 55.139 54.000 0.280 0.000 0.842 403 D CB 0.003 41.074 40.800 0.452 0.000 0.948 403 D HN 0.109 nan 8.370 nan 0.000 0.472 404 Q N -0.008 119.888 119.800 0.160 0.000 2.444 404 Q HA 0.068 4.408 4.340 0.000 0.000 0.206 404 Q C -0.078 175.955 176.000 0.055 0.000 0.948 404 Q CA 0.189 56.068 55.803 0.127 0.000 0.946 404 Q CB -0.213 28.600 28.738 0.126 0.000 1.027 404 Q HN 0.442 nan 8.270 nan 0.000 0.513 405 N N -0.400 118.322 118.700 0.037 0.000 2.725 405 N HA -0.213 4.527 4.740 0.000 0.000 0.249 405 N C 0.534 175.996 175.510 -0.079 0.000 1.103 405 N CA 0.341 53.383 53.050 -0.012 0.000 0.707 405 N CB -1.315 37.170 38.487 -0.003 0.000 1.043 405 N HN 0.235 nan 8.380 nan 0.000 0.553 406 L N -0.483 120.671 121.223 -0.115 0.000 2.127 406 L HA 0.165 4.505 4.340 0.000 0.000 0.203 406 L C 0.568 177.283 176.870 -0.258 0.000 1.080 406 L CA 1.077 55.814 54.840 -0.172 0.000 0.768 406 L CB 0.180 42.143 42.059 -0.160 0.000 0.924 406 L HN 0.209 nan 8.230 nan 0.000 0.444 407 L N -0.933 120.062 121.223 -0.379 0.000 2.334 407 L HA 0.370 4.711 4.340 0.000 0.000 0.273 407 L C -0.177 176.439 176.870 -0.423 0.000 1.013 407 L CA -0.392 54.107 54.840 -0.568 0.000 0.816 407 L CB 1.890 43.258 42.059 -1.153 0.000 1.278 407 L HN 0.065 nan 8.230 nan 0.000 0.431 408 S N 0.693 116.301 115.700 -0.155 0.000 2.651 408 S HA 0.475 4.945 4.470 0.000 0.000 0.279 408 S C 0.332 175.141 174.600 0.349 0.000 1.148 408 S CA -0.786 57.521 58.200 0.179 0.000 0.837 408 S CB 1.378 64.630 63.200 0.086 0.000 1.138 408 S HN 0.348 nan 8.310 nan 0.000 0.478 409 L N 1.250 122.681 121.223 0.347 0.000 2.131 409 L HA 0.088 4.428 4.340 0.000 0.000 0.210 409 L C 1.575 178.553 176.870 0.179 0.000 1.092 409 L CA 1.546 56.542 54.840 0.262 0.000 0.759 409 L CB -1.160 40.975 42.059 0.125 0.000 0.903 409 L HN 0.664 nan 8.230 nan 0.000 0.435 410 N N -1.816 116.993 118.700 0.181 0.000 2.230 410 N HA 0.042 4.782 4.740 0.000 0.000 0.202 410 N C -0.351 175.107 175.510 -0.087 0.000 1.119 410 N CA 0.149 53.235 53.050 0.061 0.000 0.851 410 N CB 0.084 38.588 38.487 0.028 0.000 0.990 410 N HN 0.377 nan 8.380 nan 0.000 0.497 411 H N -1.091 117.992 119.070 0.021 0.000 2.423 411 H HA 0.267 4.823 4.556 0.000 0.000 0.237 411 H C 0.576 175.867 175.328 -0.061 0.000 1.391 411 H CA -0.370 55.665 56.048 -0.021 0.000 1.453 411 H CB 0.453 30.190 29.762 -0.043 0.000 1.484 411 H HN 0.027 nan 8.280 nan 0.000 0.505 412 T N -2.024 112.550 114.554 0.032 0.000 3.043 412 T HA 0.168 4.518 4.350 0.000 0.000 0.272 412 T C 0.497 175.253 174.700 0.093 0.000 0.990 412 T CA -0.432 61.685 62.100 0.029 0.000 0.897 412 T CB 0.273 69.176 68.868 0.059 0.000 1.111 412 T HN 0.344 nan 8.240 nan 0.000 0.529 413 E N 2.036 122.271 120.200 0.058 0.000 2.344 413 E HA 0.272 4.622 4.350 0.000 0.000 0.270 413 E C -0.438 176.223 176.600 0.102 0.000 1.021 413 E CA 0.060 56.519 56.400 0.099 0.000 0.887 413 E CB 0.628 30.362 29.700 0.057 0.000 0.997 413 E HN 0.513 nan 8.360 nan 0.000 0.429 414 Q N 2.184 122.104 119.800 0.199 0.000 2.353 414 Q HA 0.159 4.499 4.340 0.000 0.000 0.268 414 Q C -0.848 175.376 176.000 0.374 0.000 1.045 414 Q CA -0.805 55.127 55.803 0.215 0.000 0.811 414 Q CB 2.177 31.024 28.738 0.181 0.000 1.305 414 Q HN 0.475 nan 8.270 nan 0.000 0.447 415 Q N 0.868 120.832 119.800 0.273 0.000 2.293 415 Q HA 0.234 4.574 4.340 0.000 0.000 0.251 415 Q C -0.998 175.155 176.000 0.255 0.000 0.930 415 Q CA -0.684 55.278 55.803 0.266 0.000 0.893 415 Q CB 0.941 29.760 28.738 0.135 0.000 1.215 415 Q HN 0.583 nan 8.270 nan 0.000 0.425 416 W N 5.102 126.441 121.300 0.064 0.000 2.253 416 W HA 0.111 4.771 4.660 -0.000 0.000 0.322 416 W C 0.119 176.496 176.519 -0.236 0.000 1.342 416 W CA -0.449 56.764 57.345 -0.219 0.000 1.218 416 W CB 0.828 30.327 29.460 0.064 0.000 1.205 416 W HN 0.922 nan 8.180 nan 0.000 0.551 417 D N 4.659 124.646 120.400 -0.688 0.000 2.352 417 D HA -0.128 4.512 4.640 0.000 0.000 0.232 417 D C 0.558 176.365 176.300 -0.822 0.000 1.055 417 D CA 0.439 54.085 54.000 -0.590 0.000 0.891 417 D CB -0.026 40.545 40.800 -0.381 0.000 0.897 417 D HN 0.501 nan 8.370 nan 0.000 0.529 418 K N -0.679 118.670 120.400 -1.751 0.000 3.512 418 K HA -0.256 4.064 4.320 0.000 0.000 0.309 418 K C -0.228 175.860 176.600 -0.853 0.000 1.350 418 K CA 0.658 55.863 56.287 -1.803 0.000 0.960 418 K CB -2.910 29.063 32.500 -0.879 0.000 1.290 418 K HN 0.630 nan 8.250 nan 0.000 0.454 419 H N 2.279 121.014 119.070 -0.558 0.000 2.819 419 H HA 0.137 4.693 4.556 0.000 0.000 0.303 419 H C 0.204 175.623 175.328 0.152 0.000 1.058 419 H CA 0.152 56.094 56.048 -0.177 0.000 1.471 419 H CB 0.689 30.299 29.762 -0.255 0.000 1.480 419 H HN -0.059 nan 8.280 nan 0.000 0.517 420 Q N 4.958 124.536 119.800 -0.370 0.000 2.296 420 Q HA 0.067 4.408 4.340 0.000 0.000 0.263 420 Q C -0.829 174.990 176.000 -0.301 0.000 1.026 420 Q CA 0.169 55.910 55.803 -0.103 0.000 0.912 420 Q CB 0.439 29.116 28.738 -0.102 0.000 1.198 420 Q HN 0.647 nan 8.270 nan 0.000 0.407 421 Y N 2.572 122.979 120.300 0.180 0.000 2.488 421 Y HA 0.212 4.763 4.550 0.000 0.000 0.325 421 Y C -1.178 174.623 175.900 -0.165 0.000 1.204 421 Y CA -2.284 55.884 58.100 0.113 0.000 1.229 421 Y CB 0.468 39.166 38.460 0.397 0.000 1.274 421 Y HN 0.467 nan 8.280 nan 0.000 0.493 422 P HA -0.042 nan 4.420 nan 0.000 0.233 422 P C -0.866 176.136 177.300 -0.498 0.000 1.167 422 P CA 1.054 63.867 63.100 -0.479 0.000 0.770 422 P CB 0.174 31.452 31.700 -0.703 0.000 0.837 423 F N 0.202 119.984 119.950 -0.281 0.000 2.332 423 F HA 0.315 4.842 4.527 0.000 0.000 0.368 423 F C 1.461 177.133 175.800 -0.215 0.000 1.110 423 F CA -1.455 56.301 58.000 -0.406 0.000 1.087 423 F CB 0.715 39.165 39.000 -0.917 0.000 1.235 423 F HN -0.351 nan 8.300 nan 0.000 0.470 424 K N 2.139 122.547 120.400 0.014 0.000 2.160 424 K HA -0.208 4.112 4.320 0.000 0.000 0.206 424 K C 1.172 177.747 176.600 -0.042 0.000 1.047 424 K CA 1.472 57.748 56.287 -0.018 0.000 0.930 424 K CB -0.151 32.323 32.500 -0.043 0.000 0.720 424 K HN 0.625 nan 8.250 nan 0.000 0.450 425 E N -0.417 119.737 120.200 -0.076 0.000 2.333 425 E HA -0.158 4.192 4.350 0.000 0.000 0.198 425 E C 1.529 178.219 176.600 0.149 0.000 1.007 425 E CA 0.781 57.081 56.400 -0.167 0.000 0.845 425 E CB -0.179 29.152 29.700 -0.614 0.000 0.766 425 E HN 0.360 nan 8.360 nan 0.000 0.507 426 W N 0.898 122.189 121.300 -0.015 0.000 2.576 426 W HA 0.094 4.754 4.660 0.000 0.000 0.270 426 W C 0.446 176.993 176.519 0.047 0.000 1.255 426 W CA 0.032 57.434 57.345 0.096 0.000 1.314 426 W CB -0.379 29.162 29.460 0.135 0.000 1.101 426 W HN -0.049 nan 8.180 nan 0.000 0.595 427 N N 1.829 120.506 118.700 -0.038 0.000 3.111 427 N HA 0.022 4.762 4.740 0.000 0.000 0.302 427 N C -0.099 174.534 175.510 -1.462 0.000 1.317 427 N CA 0.343 52.837 53.050 -0.926 0.000 1.151 427 N CB -0.683 37.509 38.487 -0.492 0.000 1.456 427 N HN 0.426 nan 8.380 nan 0.000 0.547 428 Q N -2.004 117.274 119.800 -0.870 0.000 2.702 428 Q HA 0.303 4.643 4.340 0.000 0.000 0.289 428 Q C -1.813 174.353 176.000 0.276 0.000 0.923 428 Q CA -0.933 54.738 55.803 -0.220 0.000 0.787 428 Q CB 0.733 29.424 28.738 -0.078 0.000 1.476 428 Q HN -0.159 nan 8.270 nan 0.000 0.402 429 D N 1.862 122.489 120.400 0.379 0.000 2.478 429 D HA 0.076 4.716 4.640 0.000 0.000 0.234 429 D C -0.324 176.156 176.300 0.299 0.000 1.154 429 D CA 0.750 54.996 54.000 0.410 0.000 0.874 429 D CB 0.576 41.546 40.800 0.284 0.000 1.198 429 D HN 0.305 nan 8.370 nan 0.000 0.455 430 Q N 1.003 120.978 119.800 0.292 0.000 2.451 430 Q HA 0.402 4.742 4.340 0.000 0.000 0.281 430 Q C -0.155 175.889 176.000 0.074 0.000 1.099 430 Q CA -0.929 54.926 55.803 0.086 0.000 0.806 430 Q CB 2.126 30.781 28.738 -0.137 0.000 1.419 430 Q HN 0.520 nan 8.270 nan 0.000 0.427 431 N N -0.426 118.233 118.700 -0.068 0.000 2.906 431 N HA 0.257 4.998 4.740 0.000 0.000 0.327 431 N C 0.486 175.800 175.510 -0.327 0.000 1.344 431 N CA -0.768 52.242 53.050 -0.067 0.000 0.823 431 N CB 0.308 38.775 38.487 -0.032 0.000 1.351 431 N HN 0.456 nan 8.380 nan 0.000 0.604 432 L N 0.114 121.220 121.223 -0.196 0.000 2.012 432 L HA -0.084 4.256 4.340 0.000 0.000 0.210 432 L C 1.429 178.132 176.870 -0.279 0.000 1.073 432 L CA 1.878 56.560 54.840 -0.263 0.000 0.748 432 L CB -0.968 41.084 42.059 -0.011 0.000 0.891 432 L HN 0.513 nan 8.230 nan 0.000 0.431 433 N N -0.449 118.132 118.700 -0.198 0.000 2.043 433 N HA -0.192 4.548 4.740 0.000 0.000 0.193 433 N C 2.059 177.384 175.510 -0.308 0.000 1.037 433 N CA 1.821 54.746 53.050 -0.210 0.000 0.851 433 N CB -0.682 37.714 38.487 -0.152 0.000 1.027 433 N HN 0.618 nan 8.380 nan 0.000 0.422 434 S N 0.044 115.554 115.700 -0.318 0.000 2.406 434 S HA -0.079 4.392 4.470 0.000 0.000 0.228 434 S C 2.085 176.432 174.600 -0.423 0.000 1.020 434 S CA 1.333 59.290 58.200 -0.404 0.000 0.965 434 S CB -0.511 62.601 63.200 -0.145 0.000 0.798 434 S HN 0.423 nan 8.310 nan 0.000 0.488 435 S N 0.917 116.324 115.700 -0.488 0.000 2.428 435 S HA 0.049 4.519 4.470 0.000 0.000 0.230 435 S C 1.833 176.282 174.600 -0.253 0.000 1.014 435 S CA 0.929 58.802 58.200 -0.545 0.000 0.957 435 S CB -0.499 61.888 63.200 -1.355 0.000 0.784 435 S HN 0.417 nan 8.310 nan 0.000 0.499 436 M N 2.024 121.470 119.600 -0.255 0.000 2.160 436 M HA 0.242 4.722 4.480 0.000 0.000 0.264 436 M C 2.095 178.260 176.300 -0.225 0.000 1.073 436 M CA 1.551 56.725 55.300 -0.210 0.000 1.142 436 M CB -0.499 31.984 32.600 -0.195 0.000 1.358 436 M HN 0.340 nan 8.290 nan 0.000 0.422 437 K N -0.812 119.394 120.400 -0.323 0.000 2.020 437 K HA -0.211 4.109 4.320 0.000 0.000 0.212 437 K C 1.185 177.633 176.600 -0.253 0.000 1.050 437 K CA 1.921 57.979 56.287 -0.381 0.000 0.929 437 K CB -0.313 31.797 32.500 -0.649 0.000 0.714 437 K HN 0.380 nan 8.250 nan 0.000 0.443 438 Y N 0.596 120.875 120.300 -0.034 0.000 2.490 438 Y HA 0.214 4.764 4.550 0.000 0.000 0.281 438 Y C 0.673 176.656 175.900 0.138 0.000 1.174 438 Y CA -0.006 58.132 58.100 0.064 0.000 1.295 438 Y CB -0.161 38.369 38.460 0.115 0.000 1.062 438 Y HN 0.004 nan 8.280 nan 0.000 0.522 439 S N 0.449 116.204 115.700 0.091 0.000 3.524 439 S HA -0.141 4.329 4.470 0.000 0.000 0.377 439 S C -0.204 174.323 174.600 -0.122 0.000 0.949 439 S CA 0.077 58.288 58.200 0.019 0.000 1.264 439 S CB -1.338 61.931 63.200 0.115 0.000 0.918 439 S HN 0.149 nan 8.310 nan 0.000 0.517 440 V N 4.412 124.082 119.914 -0.407 0.000 2.352 440 V HA 0.120 4.240 4.120 0.000 0.000 0.253 440 V C 1.581 177.137 176.094 -0.895 0.000 1.083 440 V CA -0.405 61.198 62.300 -1.162 0.000 0.993 440 V CB 0.880 32.089 31.823 -1.024 0.000 1.111 440 V HN 0.574 nan 8.190 nan 0.000 0.490 441 N N 5.060 123.107 118.700 -1.088 0.000 2.061 441 N HA -0.200 4.540 4.740 0.000 0.000 0.193 441 N C 1.787 177.246 175.510 -0.085 0.000 1.030 441 N CA 2.058 54.919 53.050 -0.315 0.000 0.856 441 N CB -0.176 38.240 38.487 -0.117 0.000 1.023 441 N HN 0.929 nan 8.380 nan 0.000 0.424 442 W N -0.063 121.089 121.300 -0.246 0.000 2.392 442 W HA -0.141 4.519 4.660 0.000 0.000 0.279 442 W C 1.793 178.315 176.519 0.006 0.000 1.225 442 W CA 0.152 57.473 57.345 -0.040 0.000 1.233 442 W CB -1.241 28.223 29.460 0.008 0.000 1.122 442 W HN 0.066 nan 8.180 nan 0.000 0.561 443 Y N 1.325 121.244 120.300 -0.636 0.000 2.181 443 Y HA -0.292 4.258 4.550 0.000 0.000 0.288 443 Y C 2.415 177.991 175.900 -0.540 0.000 1.146 443 Y CA 2.656 60.310 58.100 -0.744 0.000 1.164 443 Y CB -1.000 36.760 38.460 -1.166 0.000 0.982 443 Y HN -0.168 nan 8.280 nan 0.000 0.515 444 Y N -0.076 120.218 120.300 -0.011 0.000 2.365 444 Y HA -0.070 4.480 4.550 0.000 0.000 0.293 444 Y C 2.283 178.172 175.900 -0.018 0.000 1.119 444 Y CA 1.262 59.322 58.100 -0.067 0.000 1.203 444 Y CB -0.428 37.951 38.460 -0.135 0.000 1.026 444 Y HN 0.130 nan 8.280 nan 0.000 0.549 445 E N 0.205 120.580 120.200 0.293 0.000 2.085 445 E HA -0.221 4.129 4.350 0.000 0.000 0.194 445 E C 1.755 178.475 176.600 0.201 0.000 0.994 445 E CA 1.366 57.981 56.400 0.358 0.000 0.801 445 E CB -0.168 29.742 29.700 0.351 0.000 0.743 445 E HN 0.407 nan 8.360 nan 0.000 0.453 446 N N 0.616 119.400 118.700 0.140 0.000 2.120 446 N HA -0.136 4.604 4.740 0.000 0.000 0.188 446 N C 1.859 177.440 175.510 0.118 0.000 1.024 446 N CA 0.854 53.981 53.050 0.128 0.000 0.852 446 N CB -0.287 38.267 38.487 0.112 0.000 1.003 446 N HN 0.134 nan 8.380 nan 0.000 0.424 447 L N 0.571 121.758 121.223 -0.060 0.000 1.989 447 L HA -0.216 4.125 4.340 0.000 0.000 0.211 447 L C 2.103 178.984 176.870 0.018 0.000 1.071 447 L CA 1.446 56.236 54.840 -0.084 0.000 0.749 447 L CB -0.637 41.296 42.059 -0.210 0.000 0.890 447 L HN 0.223 nan 8.230 nan 0.000 0.431 448 N N 0.294 119.009 118.700 0.024 0.000 2.149 448 N HA -0.231 4.509 4.740 0.000 0.000 0.188 448 N C 1.805 177.393 175.510 0.131 0.000 1.019 448 N CA 1.327 54.438 53.050 0.102 0.000 0.857 448 N CB -0.023 38.557 38.487 0.156 0.000 0.997 448 N HN 0.113 nan 8.380 nan 0.000 0.426 449 K N -1.041 119.404 120.400 0.075 0.000 2.103 449 K HA -0.167 4.153 4.320 0.000 0.000 0.207 449 K C 0.978 177.463 176.600 -0.193 0.000 1.048 449 K CA 1.528 57.772 56.287 -0.072 0.000 0.930 449 K CB -0.137 32.246 32.500 -0.196 0.000 0.716 449 K HN 0.508 nan 8.250 nan 0.000 0.444 450 H N -0.921 118.166 119.070 0.028 0.000 2.539 450 H HA 0.181 4.737 4.556 0.000 0.000 0.269 450 H C -0.352 174.992 175.328 0.026 0.000 0.980 450 H CA -0.122 55.933 56.048 0.012 0.000 1.152 450 H CB 0.295 30.041 29.762 -0.027 0.000 1.407 450 H HN -0.030 nan 8.280 nan 0.000 0.564 451 L N 1.283 122.580 121.223 0.123 0.000 2.289 451 L HA 0.301 4.641 4.340 0.000 0.000 0.285 451 L C 0.364 177.305 176.870 0.118 0.000 1.049 451 L CA -0.585 54.328 54.840 0.123 0.000 0.804 451 L CB 1.419 43.554 42.059 0.127 0.000 1.195 451 L HN 0.081 nan 8.230 nan 0.000 0.428 452 R N 2.178 122.743 120.500 0.108 0.000 2.480 452 R HA -0.069 4.271 4.340 0.000 0.000 0.303 452 R C 1.137 177.493 176.300 0.094 0.000 0.985 452 R CA 0.202 56.353 56.100 0.086 0.000 1.051 452 R CB 0.472 30.812 30.300 0.067 0.000 0.935 452 R HN 0.675 nan 8.270 nan 0.000 0.410 453 Q N 2.161 122.009 119.800 0.081 0.000 2.133 453 Q HA -0.267 4.073 4.340 0.000 0.000 0.208 453 Q C 0.566 176.585 176.000 0.032 0.000 0.991 453 Q CA 1.979 57.820 55.803 0.064 0.000 0.867 453 Q CB 0.197 28.963 28.738 0.047 0.000 0.911 453 Q HN 0.609 nan 8.270 nan 0.000 0.417 454 D N -0.157 120.257 120.400 0.023 0.000 2.178 454 D HA -0.137 4.503 4.640 0.000 0.000 0.202 454 D C 1.755 178.053 176.300 -0.004 0.000 0.974 454 D CA 0.687 54.689 54.000 0.002 0.000 0.841 454 D CB -0.053 40.744 40.800 -0.005 0.000 0.953 454 D HN 0.276 nan 8.370 nan 0.000 0.478 455 E N 0.725 120.940 120.200 0.025 0.000 2.051 455 E HA -0.099 4.251 4.350 0.000 0.000 0.192 455 E C 2.514 179.191 176.600 0.128 0.000 0.991 455 E CA 0.374 56.790 56.400 0.026 0.000 0.799 455 E CB -0.337 29.428 29.700 0.110 0.000 0.748 455 E HN 0.151 nan 8.360 nan 0.000 0.449 456 V N 1.651 121.690 119.914 0.209 0.000 2.287 456 V HA -0.275 3.845 4.120 0.000 0.000 0.248 456 V C 2.364 178.549 176.094 0.151 0.000 1.053 456 V CA 1.913 64.371 62.300 0.264 0.000 1.027 456 V CB -0.453 31.485 31.823 0.192 0.000 0.646 456 V HN 0.214 nan 8.190 nan 0.000 0.447 457 K N -0.076 120.346 120.400 0.038 0.000 2.103 457 K HA -0.200 4.121 4.320 0.000 0.000 0.207 457 K C 2.532 179.128 176.600 -0.006 0.000 1.048 457 K CA 1.705 57.988 56.287 -0.006 0.000 0.930 457 K CB -0.368 32.113 32.500 -0.032 0.000 0.716 457 K HN 0.426 nan 8.250 nan 0.000 0.444 458 S N -0.225 115.446 115.700 -0.049 0.000 2.368 458 S HA -0.148 4.322 4.470 0.000 0.000 0.224 458 S C 1.829 176.351 174.600 -0.130 0.000 1.029 458 S CA 1.032 59.152 58.200 -0.133 0.000 0.988 458 S CB -0.225 62.832 63.200 -0.238 0.000 0.838 458 S HN 0.281 nan 8.310 nan 0.000 0.462 459 Y N 1.833 122.139 120.300 0.009 0.000 2.181 459 Y HA 0.035 4.585 4.550 0.000 0.000 0.288 459 Y C 2.187 178.106 175.900 0.032 0.000 1.146 459 Y CA 1.141 59.260 58.100 0.030 0.000 1.164 459 Y CB -0.475 38.057 38.460 0.121 0.000 0.982 459 Y HN 0.232 nan 8.280 nan 0.000 0.515 460 L N -0.593 120.747 121.223 0.195 0.000 2.093 460 L HA -0.203 4.137 4.340 0.000 0.000 0.208 460 L C 2.190 179.113 176.870 0.088 0.000 1.085 460 L CA 1.519 56.446 54.840 0.146 0.000 0.755 460 L CB -0.526 41.594 42.059 0.102 0.000 0.904 460 L HN 0.181 nan 8.230 nan 0.000 0.435 461 D N 0.679 121.100 120.400 0.035 0.000 2.084 461 D HA -0.207 4.434 4.640 0.000 0.000 0.194 461 D C 2.305 178.587 176.300 -0.030 0.000 0.990 461 D CA 1.222 55.219 54.000 -0.005 0.000 0.826 461 D CB -0.053 40.729 40.800 -0.031 0.000 0.971 461 D HN 0.185 nan 8.370 nan 0.000 0.453 462 L N 0.788 121.977 121.223 -0.058 0.000 1.990 462 L HA -0.165 4.175 4.340 0.000 0.000 0.213 462 L C 2.423 179.237 176.870 -0.093 0.000 1.072 462 L CA 1.746 56.511 54.840 -0.124 0.000 0.755 462 L CB -0.389 41.549 42.059 -0.202 0.000 0.889 462 L HN 0.250 nan 8.230 nan 0.000 0.432 463 I N -2.946 117.611 120.570 -0.021 0.000 3.684 463 I HA 0.026 4.196 4.170 0.000 0.000 0.304 463 I C -0.053 176.043 176.117 -0.034 0.000 1.278 463 I CA 0.081 61.371 61.300 -0.016 0.000 1.272 463 I CB -0.194 37.836 38.000 0.051 0.000 1.029 463 I HN 0.281 nan 8.210 nan 0.000 0.458 464 E N 0.998 121.192 120.200 -0.010 0.000 2.246 464 E HA -0.305 4.045 4.350 0.000 0.000 0.211 464 E C -0.748 175.816 176.600 -0.060 0.000 1.278 464 E CA 0.332 56.717 56.400 -0.025 0.000 0.694 464 E CB -2.197 27.476 29.700 -0.045 0.000 1.166 464 E HN 0.708 nan 8.360 nan 0.000 0.370 465 Y N 1.371 121.612 120.300 -0.098 0.000 2.627 465 Y HA 0.294 4.844 4.550 0.000 0.000 0.347 465 Y C 1.358 177.210 175.900 -0.080 0.000 1.099 465 Y CA 1.171 59.200 58.100 -0.119 0.000 1.408 465 Y CB 0.035 38.456 38.460 -0.065 0.000 1.247 465 Y HN 0.503 nan 8.280 nan 0.000 0.506 466 G N 4.520 113.180 108.800 -0.233 0.000 2.627 466 G HA2 -0.508 3.452 3.960 0.000 0.000 0.312 466 G HA3 -0.508 3.452 3.960 0.000 0.000 0.312 466 G C 0.912 175.820 174.900 0.014 0.000 1.299 466 G CA 0.742 45.768 45.100 -0.122 0.000 0.989 466 G HN 0.867 nan 8.290 nan 0.000 0.547 467 N N 1.526 120.257 118.700 0.053 0.000 2.550 467 N HA 0.032 4.772 4.740 0.000 0.000 0.186 467 N C 0.976 176.526 175.510 0.067 0.000 1.110 467 N CA 1.605 54.690 53.050 0.059 0.000 0.912 467 N CB -0.348 38.177 38.487 0.062 0.000 0.968 467 N HN 1.017 nan 8.380 nan 0.000 0.448 468 E N -1.140 119.120 120.200 0.099 0.000 2.722 468 E HA -0.190 4.160 4.350 0.000 0.000 0.265 468 E C -1.039 175.573 176.600 0.020 0.000 1.081 468 E CA 0.627 57.071 56.400 0.073 0.000 0.781 468 E CB -1.286 28.444 29.700 0.050 0.000 1.372 468 E HN 0.478 nan 8.360 nan 0.000 0.423 469 E N 0.490 120.710 120.200 0.033 0.000 2.046 469 E HA 0.174 4.524 4.350 0.000 0.000 0.279 469 E C 0.912 177.493 176.600 -0.032 0.000 0.989 469 E CA -0.091 56.316 56.400 0.012 0.000 0.798 469 E CB 0.567 30.297 29.700 0.050 0.000 1.086 469 E HN 0.455 nan 8.360 nan 0.000 0.399 470 I N 0.048 120.543 120.570 -0.125 0.000 3.974 470 I HA 0.056 4.226 4.170 0.000 0.000 0.334 470 I C 1.400 177.459 176.117 -0.096 0.000 1.437 470 I CA -0.159 60.977 61.300 -0.275 0.000 1.113 470 I CB 0.274 37.785 38.000 -0.815 0.000 1.063 470 I HN 0.095 nan 8.210 nan 0.000 0.400 471 S N 1.397 117.082 115.700 -0.025 0.000 2.400 471 S HA -0.110 4.360 4.470 0.000 0.000 0.232 471 S C 1.993 176.619 174.600 0.042 0.000 1.025 471 S CA 1.170 59.377 58.200 0.011 0.000 0.993 471 S CB -1.305 61.903 63.200 0.013 0.000 0.808 471 S HN 0.600 nan 8.310 nan 0.000 0.478 472 G N 2.135 110.975 108.800 0.066 0.000 2.701 472 G HA2 -0.128 3.832 3.960 0.000 0.000 0.215 472 G HA3 -0.128 3.832 3.960 0.000 0.000 0.215 472 G C 0.918 175.851 174.900 0.055 0.000 1.297 472 G CA 1.220 46.358 45.100 0.063 0.000 0.807 472 G HN 0.636 nan 8.290 nan 0.000 0.608 473 N N -2.339 116.406 118.700 0.075 0.000 3.293 473 N HA 0.340 5.080 4.740 0.000 0.000 0.301 473 N C 1.194 176.753 175.510 0.082 0.000 1.491 473 N CA -0.242 52.832 53.050 0.040 0.000 0.769 473 N CB 0.808 39.280 38.487 -0.026 0.000 2.393 473 N HN 0.241 nan 8.380 nan 0.000 0.487 474 E N -0.126 120.094 120.200 0.035 0.000 2.332 474 E HA 0.184 4.534 4.350 0.000 0.000 0.202 474 E C -0.468 176.108 176.600 -0.041 0.000 0.877 474 E CA 0.137 56.587 56.400 0.084 0.000 0.979 474 E CB 0.410 30.139 29.700 0.048 0.000 0.969 474 E HN 0.259 nan 8.360 nan 0.000 0.495 475 N N 1.478 119.979 118.700 -0.332 0.000 3.331 475 N HA 0.046 4.786 4.740 0.000 0.000 0.303 475 N C -0.108 174.918 175.510 -0.807 0.000 1.326 475 N CA -0.085 52.359 53.050 -1.011 0.000 1.207 475 N CB -0.131 37.797 38.487 -0.932 0.000 1.477 475 N HN 0.350 nan 8.380 nan 0.000 0.541 476 Y N -1.471 118.691 120.300 -0.230 0.000 2.483 476 Y HA -0.118 4.432 4.550 0.000 0.000 0.291 476 Y C 1.541 177.410 175.900 -0.051 0.000 1.143 476 Y CA 0.290 58.348 58.100 -0.070 0.000 1.289 476 Y CB -0.709 37.777 38.460 0.043 0.000 0.983 476 Y HN 0.449 nan 8.280 nan 0.000 0.556 477 W N 0.795 121.857 121.300 -0.398 0.000 3.139 477 W HA 0.297 4.957 4.660 0.000 0.000 0.260 477 W C -0.683 175.811 176.519 -0.042 0.000 1.312 477 W CA -0.603 56.582 57.345 -0.267 0.000 1.606 477 W CB -0.642 28.511 29.460 -0.512 0.000 1.118 477 W HN -0.158 nan 8.180 nan 0.000 0.675 478 N N 2.521 120.956 118.700 -0.441 0.000 2.609 478 N HA 0.047 4.787 4.740 0.000 0.000 0.234 478 N C -0.494 174.973 175.510 -0.071 0.000 1.001 478 N CA -0.349 52.569 53.050 -0.220 0.000 0.926 478 N CB 0.401 38.669 38.487 -0.364 0.000 1.130 478 N HN -0.052 nan 8.380 nan 0.000 0.510 479 E N -0.113 120.120 120.200 0.055 0.000 2.183 479 E HA -0.242 4.109 4.350 0.000 0.000 0.196 479 E C -0.573 176.053 176.600 0.043 0.000 1.364 479 E CA 0.690 57.137 56.400 0.078 0.000 0.700 479 E CB -1.195 28.547 29.700 0.070 0.000 1.106 479 E HN 0.507 nan 8.360 nan 0.000 0.347 480 S N -1.362 114.370 115.700 0.053 0.000 3.923 480 S HA 0.448 4.918 4.470 0.000 0.000 0.280 480 S C 1.363 176.012 174.600 0.082 0.000 1.070 480 S CA 0.288 58.514 58.200 0.044 0.000 1.300 480 S CB 0.696 63.899 63.200 0.006 0.000 1.322 480 S HN 0.228 nan 8.310 nan 0.000 0.762 481 S N 0.750 116.506 115.700 0.093 0.000 2.387 481 S HA 0.100 4.570 4.470 0.000 0.000 0.226 481 S C 0.716 175.382 174.600 0.110 0.000 1.026 481 S CA 0.411 58.664 58.200 0.088 0.000 0.972 481 S CB -0.666 62.579 63.200 0.075 0.000 0.814 481 S HN 0.494 nan 8.310 nan 0.000 0.477 482 L N 2.731 124.045 121.223 0.151 0.000 2.360 482 L HA 0.436 4.776 4.340 0.000 0.000 0.276 482 L C -0.496 176.489 176.870 0.192 0.000 1.121 482 L CA 0.388 55.327 54.840 0.165 0.000 0.845 482 L CB 0.252 42.424 42.059 0.187 0.000 1.143 482 L HN 0.179 nan 8.230 nan 0.000 0.452 483 K N 6.029 126.538 120.400 0.181 0.000 2.508 483 K HA 0.649 4.969 4.320 0.000 0.000 0.260 483 K C -1.461 175.210 176.600 0.118 0.000 0.949 483 K CA -0.750 55.643 56.287 0.177 0.000 0.834 483 K CB 2.732 35.298 32.500 0.111 0.000 1.365 483 K HN 0.594 nan 8.250 nan 0.000 0.437 484 I N 0.705 121.337 120.570 0.103 0.000 2.827 484 I HA 0.286 4.456 4.170 0.000 0.000 0.298 484 I C -0.797 175.357 176.117 0.061 0.000 1.235 484 I CA -0.431 60.823 61.300 -0.077 0.000 1.021 484 I CB 2.317 40.072 38.000 -0.407 0.000 1.259 484 I HN 0.869 nan 8.210 nan 0.000 0.427 485 S N 4.808 120.484 115.700 -0.040 0.000 2.672 485 S HA 0.580 5.050 4.470 0.000 0.000 0.276 485 S C 1.010 175.702 174.600 0.154 0.000 1.207 485 S CA 0.026 58.275 58.200 0.082 0.000 1.002 485 S CB 1.734 64.930 63.200 -0.006 0.000 0.998 485 S HN 0.834 nan 8.310 nan 0.000 0.542 486 A N 1.283 124.297 122.820 0.323 0.000 1.902 486 A HA -0.041 4.279 4.320 0.000 0.000 0.217 486 A C 1.989 179.619 177.584 0.078 0.000 1.181 486 A CA 1.511 53.753 52.037 0.341 0.000 0.623 486 A CB -1.077 18.135 19.000 0.354 0.000 0.818 486 A HN 0.963 nan 8.150 nan 0.000 0.443 487 I N -0.417 120.151 120.570 -0.003 0.000 2.226 487 I HA -0.264 3.906 4.170 0.000 0.000 0.245 487 I C 2.280 178.265 176.117 -0.220 0.000 1.100 487 I CA 2.024 63.281 61.300 -0.073 0.000 1.374 487 I CB -0.229 37.730 38.000 -0.069 0.000 1.057 487 I HN 0.455 nan 8.210 nan 0.000 0.413 488 E N 0.160 120.099 120.200 -0.435 0.000 2.110 488 E HA -0.261 4.089 4.350 0.000 0.000 0.193 488 E C 2.192 178.547 176.600 -0.407 0.000 0.988 488 E CA 1.068 57.125 56.400 -0.572 0.000 0.804 488 E CB -0.119 29.143 29.700 -0.729 0.000 0.745 488 E HN 0.573 nan 8.360 nan 0.000 0.458 489 Q N 0.326 119.924 119.800 -0.337 0.000 2.112 489 Q HA -0.171 4.169 4.340 0.000 0.000 0.206 489 Q C 2.433 178.317 176.000 -0.193 0.000 0.987 489 Q CA 1.216 56.835 55.803 -0.307 0.000 0.858 489 Q CB -0.282 28.256 28.738 -0.334 0.000 0.905 489 Q HN 0.238 nan 8.270 nan 0.000 0.420 490 V N 1.947 121.781 119.914 -0.133 0.000 2.307 490 V HA -0.233 3.887 4.120 0.000 0.000 0.245 490 V C 1.903 177.868 176.094 -0.216 0.000 1.045 490 V CA 1.668 63.915 62.300 -0.088 0.000 1.024 490 V CB -0.579 31.270 31.823 0.044 0.000 0.651 490 V HN 0.335 nan 8.190 nan 0.000 0.449 491 N N 0.178 118.745 118.700 -0.222 0.000 2.104 491 N HA -0.159 4.581 4.740 0.000 0.000 0.190 491 N C 1.579 176.916 175.510 -0.288 0.000 1.024 491 N CA 1.324 54.205 53.050 -0.283 0.000 0.853 491 N CB -0.514 37.832 38.487 -0.235 0.000 1.008 491 N HN 0.281 nan 8.380 nan 0.000 0.424 492 L N 0.727 121.799 121.223 -0.252 0.000 2.056 492 L HA -0.021 4.319 4.340 0.000 0.000 0.207 492 L C 2.226 179.063 176.870 -0.055 0.000 1.078 492 L CA 0.950 55.680 54.840 -0.183 0.000 0.749 492 L CB -0.638 41.239 42.059 -0.305 0.000 0.901 492 L HN 0.139 nan 8.230 nan 0.000 0.433 493 L N -0.750 120.432 121.223 -0.068 0.000 2.056 493 L HA -0.232 4.108 4.340 0.000 0.000 0.207 493 L C 2.608 179.293 176.870 -0.308 0.000 1.078 493 L CA 1.325 56.149 54.840 -0.026 0.000 0.749 493 L CB -0.541 41.576 42.059 0.096 0.000 0.901 493 L HN 0.279 nan 8.230 nan 0.000 0.433 494 K N 0.155 120.113 120.400 -0.737 0.000 2.026 494 K HA -0.199 4.121 4.320 0.000 0.000 0.208 494 K C 1.925 178.247 176.600 -0.463 0.000 1.048 494 K CA 1.613 57.234 56.287 -1.111 0.000 0.929 494 K CB -0.016 31.784 32.500 -1.167 0.000 0.713 494 K HN 0.269 nan 8.250 nan 0.000 0.439 495 N N 1.044 119.569 118.700 -0.291 0.000 2.120 495 N HA -0.192 4.548 4.740 0.000 0.000 0.188 495 N C 1.777 177.268 175.510 -0.032 0.000 1.024 495 N CA 1.440 54.410 53.050 -0.134 0.000 0.852 495 N CB -0.272 38.162 38.487 -0.090 0.000 1.003 495 N HN 0.323 nan 8.380 nan 0.000 0.424 496 M N 0.954 120.568 119.600 0.024 0.000 2.073 496 M HA -0.191 4.289 4.480 0.000 0.000 0.258 496 M C 1.591 177.932 176.300 0.068 0.000 1.070 496 M CA 1.645 57.020 55.300 0.125 0.000 1.103 496 M CB 0.053 32.754 32.600 0.168 0.000 1.321 496 M HN -0.095 nan 8.290 nan 0.000 0.405 497 K N 0.372 120.739 120.400 -0.055 0.000 2.097 497 K HA -0.123 4.197 4.320 0.000 0.000 0.205 497 K C 1.614 178.054 176.600 -0.266 0.000 1.050 497 K CA 1.345 57.561 56.287 -0.119 0.000 0.938 497 K CB -0.450 31.960 32.500 -0.151 0.000 0.718 497 K HN 0.622 nan 8.250 nan 0.000 0.442 498 Q N 0.599 120.273 119.800 -0.211 0.000 2.291 498 Q HA -0.018 4.323 4.340 0.000 0.000 0.211 498 Q C -0.782 175.105 176.000 -0.188 0.000 0.925 498 Q CA -0.117 55.540 55.803 -0.243 0.000 0.949 498 Q CB -0.121 28.536 28.738 -0.134 0.000 1.015 498 Q HN 0.287 nan 8.270 nan 0.000 0.477 499 H N -0.563 118.509 119.070 0.004 0.000 2.594 499 H HA -0.187 4.369 4.556 0.000 0.000 0.316 499 H C 0.285 175.622 175.328 0.015 0.000 1.107 499 H CA 0.689 56.748 56.048 0.018 0.000 1.133 499 H CB -1.748 28.018 29.762 0.008 0.000 1.459 499 H HN 0.438 nan 8.280 nan 0.000 0.411 500 N N -0.181 118.579 118.700 0.101 0.000 2.424 500 N HA 0.052 4.792 4.740 0.000 0.000 0.178 500 N C 1.056 176.639 175.510 0.121 0.000 1.060 500 N CA 0.263 53.357 53.050 0.074 0.000 0.901 500 N CB 0.420 38.918 38.487 0.018 0.000 0.979 500 N HN 0.439 nan 8.380 nan 0.000 0.451 501 M N 0.092 119.774 119.600 0.137 0.000 2.247 501 M HA 0.095 4.575 4.480 0.000 0.000 0.326 501 M C 0.549 176.941 176.300 0.153 0.000 1.134 501 M CA -0.249 55.119 55.300 0.113 0.000 1.136 501 M CB 0.579 33.267 32.600 0.147 0.000 1.454 501 M HN -0.025 nan 8.290 nan 0.000 0.467 502 H N 0.285 119.177 119.070 -0.295 0.000 2.536 502 H HA 0.246 4.802 4.556 0.000 0.000 0.276 502 H C -0.792 174.421 175.328 -0.192 0.000 1.019 502 H CA -0.107 55.807 56.048 -0.223 0.000 1.159 502 H CB -0.714 28.917 29.762 -0.218 0.000 1.373 502 H HN 0.248 nan 8.280 nan 0.000 0.584 503 F N 1.025 121.071 119.950 0.161 0.000 2.418 503 F HA 0.124 4.651 4.527 0.000 0.000 0.341 503 F C 0.934 176.741 175.800 0.013 0.000 1.120 503 F CA -0.933 57.117 58.000 0.083 0.000 1.232 503 F CB 0.461 39.493 39.000 0.053 0.000 1.175 503 F HN -0.014 nan 8.300 nan 0.000 0.569 504 D N 1.614 122.129 120.400 0.192 0.000 2.455 504 D HA -0.027 4.613 4.640 0.000 0.000 0.241 504 D C 1.072 177.352 176.300 -0.034 0.000 1.138 504 D CA 0.356 54.380 54.000 0.040 0.000 0.877 504 D CB 0.329 41.141 40.800 0.021 0.000 1.187 504 D HN 0.559 nan 8.370 nan 0.000 0.451 505 N N 1.422 120.055 118.700 -0.112 0.000 2.137 505 N HA -0.189 4.551 4.740 0.000 0.000 0.190 505 N C 1.279 176.713 175.510 -0.126 0.000 1.017 505 N CA 0.894 53.841 53.050 -0.173 0.000 0.859 505 N CB 0.210 38.530 38.487 -0.278 0.000 1.002 505 N HN 0.300 nan 8.380 nan 0.000 0.428 506 K N 0.510 120.835 120.400 -0.126 0.000 2.217 506 K HA 0.014 4.334 4.320 0.000 0.000 0.202 506 K C 2.122 178.552 176.600 -0.284 0.000 1.051 506 K CA 0.712 56.910 56.287 -0.149 0.000 0.952 506 K CB 0.007 32.444 32.500 -0.104 0.000 0.736 506 K HN 0.159 nan 8.250 nan 0.000 0.453 507 A N 1.782 124.389 122.820 -0.355 0.000 1.877 507 A HA -0.159 4.161 4.320 0.000 0.000 0.216 507 A C 2.092 179.349 177.584 -0.545 0.000 1.186 507 A CA 1.272 52.873 52.037 -0.727 0.000 0.620 507 A CB -0.579 18.121 19.000 -0.499 0.000 0.822 507 A HN 0.156 nan 8.150 nan 0.000 0.443 508 I N -0.677 119.735 120.570 -0.262 0.000 2.163 508 I HA -0.284 3.886 4.170 0.000 0.000 0.243 508 I C 2.597 178.638 176.117 -0.126 0.000 1.085 508 I CA 1.893 63.106 61.300 -0.146 0.000 1.347 508 I CB -0.469 37.533 38.000 0.003 0.000 1.044 508 I HN 0.523 nan 8.210 nan 0.000 0.408 509 E N 1.220 121.351 120.200 -0.116 0.000 2.085 509 E HA -0.254 4.096 4.350 0.000 0.000 0.194 509 E C 2.201 178.728 176.600 -0.122 0.000 0.994 509 E CA 1.212 57.562 56.400 -0.083 0.000 0.801 509 E CB 0.161 29.821 29.700 -0.067 0.000 0.743 509 E HN 0.232 nan 8.360 nan 0.000 0.453 510 K N 0.256 120.529 120.400 -0.212 0.000 2.032 510 K HA -0.122 4.198 4.320 0.000 0.000 0.209 510 K C 2.199 178.713 176.600 -0.143 0.000 1.048 510 K CA 0.996 57.169 56.287 -0.190 0.000 0.927 510 K CB -0.596 31.714 32.500 -0.318 0.000 0.712 510 K HN 0.116 nan 8.250 nan 0.000 0.441 511 V N 1.603 121.399 119.914 -0.197 0.000 2.343 511 V HA -0.234 3.886 4.120 0.000 0.000 0.247 511 V C 2.521 178.536 176.094 -0.131 0.000 1.051 511 V CA 2.106 64.320 62.300 -0.143 0.000 1.036 511 V CB -0.478 31.227 31.823 -0.196 0.000 0.654 511 V HN 0.479 nan 8.190 nan 0.000 0.451 512 E N 0.521 120.662 120.200 -0.098 0.000 2.085 512 E HA -0.287 4.063 4.350 0.000 0.000 0.194 512 E C 2.019 178.567 176.600 -0.087 0.000 0.994 512 E CA 1.771 58.137 56.400 -0.056 0.000 0.801 512 E CB -0.180 29.547 29.700 0.045 0.000 0.743 512 E HN 0.594 nan 8.360 nan 0.000 0.453 513 N N 0.707 119.360 118.700 -0.077 0.000 2.104 513 N HA -0.175 4.565 4.740 0.000 0.000 0.190 513 N C 2.079 177.527 175.510 -0.103 0.000 1.024 513 N CA 1.720 54.723 53.050 -0.078 0.000 0.853 513 N CB -0.619 37.830 38.487 -0.063 0.000 1.008 513 N HN 0.342 nan 8.380 nan 0.000 0.424 514 S N 0.793 116.427 115.700 -0.110 0.000 2.419 514 S HA -0.161 4.309 4.470 0.000 0.000 0.235 514 S C 1.638 176.139 174.600 -0.165 0.000 1.019 514 S CA 1.218 59.338 58.200 -0.134 0.000 0.982 514 S CB -0.394 62.735 63.200 -0.120 0.000 0.789 514 S HN 0.546 nan 8.310 nan 0.000 0.490 515 M N -0.059 119.437 119.600 -0.174 0.000 2.484 515 M HA 0.416 4.896 4.480 0.000 0.000 0.307 515 M C -0.423 175.743 176.300 -0.222 0.000 1.149 515 M CA -0.315 54.863 55.300 -0.203 0.000 0.972 515 M CB 0.292 32.751 32.600 -0.236 0.000 1.400 515 M HN -0.172 nan 8.290 nan 0.000 0.508 516 T N 1.906 116.352 114.554 -0.179 0.000 2.779 516 T HA 0.357 4.707 4.350 0.000 0.000 0.296 516 T C 1.075 175.682 174.700 -0.154 0.000 0.938 516 T CA -0.137 61.865 62.100 -0.164 0.000 1.119 516 T CB 1.120 69.929 68.868 -0.099 0.000 0.891 516 T HN 0.413 nan 8.240 nan 0.000 0.526 517 L N 2.498 123.598 121.223 -0.204 0.000 2.253 517 L HA 0.364 4.705 4.340 0.000 0.000 0.205 517 L C 0.998 177.860 176.870 -0.013 0.000 1.078 517 L CA 0.617 55.352 54.840 -0.174 0.000 0.805 517 L CB 0.137 41.932 42.059 -0.440 0.000 0.963 517 L HN 0.426 nan 8.230 nan 0.000 0.459 518 K N -0.076 120.366 120.400 0.069 0.000 2.543 518 K HA 0.325 4.645 4.320 0.000 0.000 0.255 518 K C -1.425 175.219 176.600 0.073 0.000 0.934 518 K CA -0.483 55.885 56.287 0.135 0.000 0.810 518 K CB 2.086 34.791 32.500 0.341 0.000 1.315 518 K HN -0.252 nan 8.250 nan 0.000 0.433 519 Q N 3.476 123.256 119.800 -0.034 0.000 2.337 519 Q HA 0.370 4.710 4.340 0.000 0.000 0.260 519 Q C -1.695 174.206 176.000 -0.167 0.000 0.982 519 Q CA -0.477 55.275 55.803 -0.084 0.000 0.734 519 Q CB 1.185 29.898 28.738 -0.041 0.000 1.272 519 Q HN 0.465 nan 8.270 nan 0.000 0.461 520 K N 1.988 122.199 120.400 -0.315 0.000 2.316 520 K HA 0.413 4.733 4.320 0.000 0.000 0.234 520 K C -0.123 176.357 176.600 -0.199 0.000 1.054 520 K CA -0.925 55.182 56.287 -0.301 0.000 0.879 520 K CB 0.926 33.131 32.500 -0.492 0.000 1.252 520 K HN 0.442 nan 8.250 nan 0.000 0.471 521 D N 0.823 121.145 120.400 -0.131 0.000 2.104 521 D HA -0.159 4.481 4.640 0.000 0.000 0.194 521 D C 1.666 177.945 176.300 -0.035 0.000 0.994 521 D CA 2.062 56.024 54.000 -0.063 0.000 0.830 521 D CB -0.285 40.492 40.800 -0.038 0.000 0.959 521 D HN 0.726 nan 8.370 nan 0.000 0.452 522 T N -2.444 112.087 114.554 -0.038 0.000 3.081 522 T HA 0.076 4.426 4.350 0.000 0.000 0.255 522 T C 0.444 175.260 174.700 0.194 0.000 1.113 522 T CA 0.042 62.186 62.100 0.073 0.000 1.082 522 T CB -0.250 68.692 68.868 0.124 0.000 0.939 522 T HN 0.317 nan 8.240 nan 0.000 0.506 523 Y N -1.709 118.619 120.300 0.047 0.000 2.662 523 Y HA 0.670 5.220 4.550 0.000 0.000 0.334 523 Y C -1.448 174.505 175.900 0.089 0.000 1.185 523 Y CA -1.967 56.177 58.100 0.073 0.000 1.074 523 Y CB 1.153 39.654 38.460 0.069 0.000 1.330 523 Y HN -0.100 nan 8.280 nan 0.000 0.458 524 K N 2.464 123.063 120.400 0.331 0.000 2.323 524 K HA 0.425 4.745 4.320 0.000 0.000 0.259 524 K C -2.273 174.577 176.600 0.416 0.000 0.947 524 K CA -0.875 55.571 56.287 0.265 0.000 0.819 524 K CB 1.454 34.052 32.500 0.163 0.000 1.109 524 K HN 0.811 nan 8.250 nan 0.000 0.429 525 Y N 4.292 124.733 120.300 0.236 0.000 2.328 525 Y HA 0.412 4.962 4.550 0.000 0.000 0.333 525 Y C -1.599 174.327 175.900 0.043 0.000 0.958 525 Y CA -0.817 57.404 58.100 0.201 0.000 1.167 525 Y CB 1.027 39.677 38.460 0.316 0.000 1.151 525 Y HN 0.197 nan 8.280 nan 0.000 0.470 526 V N 5.583 125.344 119.914 -0.254 0.000 2.680 526 V HA 0.979 5.100 4.120 0.000 0.000 0.309 526 V C 0.003 175.754 176.094 -0.572 0.000 1.052 526 V CA -0.158 61.820 62.300 -0.536 0.000 0.908 526 V CB 1.572 32.871 31.823 -0.872 0.000 1.001 526 V HN 1.048 nan 8.190 nan 0.000 0.431 527 G N 2.857 111.371 108.800 -0.476 0.000 2.466 527 G HA2 0.626 4.586 3.960 0.000 0.000 0.291 527 G HA3 0.626 4.586 3.960 0.000 0.000 0.291 527 G C -2.074 172.658 174.900 -0.279 0.000 1.460 527 G CA -0.755 44.036 45.100 -0.515 0.000 0.791 527 G HN 0.661 nan 8.290 nan 0.000 0.505 528 K N 0.295 120.499 120.400 -0.327 0.000 2.482 528 K HA 0.701 5.021 4.320 0.000 0.000 0.251 528 K C 0.247 176.948 176.600 0.168 0.000 0.936 528 K CA -0.337 55.916 56.287 -0.058 0.000 0.791 528 K CB 1.537 33.938 32.500 -0.165 0.000 1.213 528 K HN 0.893 nan 8.250 nan 0.000 0.428 529 T N -0.035 114.709 114.554 0.317 0.000 2.899 529 T HA 0.797 5.147 4.350 0.000 0.000 0.284 529 T C 0.389 175.242 174.700 0.254 0.000 1.004 529 T CA -0.576 61.744 62.100 0.366 0.000 1.043 529 T CB 1.493 70.510 68.868 0.248 0.000 1.013 529 T HN 0.591 nan 8.240 nan 0.000 0.518 530 G N 0.017 109.015 108.800 0.331 0.000 2.706 530 G HA2 0.605 4.565 3.960 0.000 0.000 0.297 530 G HA3 0.605 4.565 3.960 0.000 0.000 0.297 530 G C -1.281 173.803 174.900 0.307 0.000 1.403 530 G CA -0.815 44.487 45.100 0.336 0.000 0.954 530 G HN 0.849 nan 8.290 nan 0.000 0.500 531 T N -0.146 114.561 114.554 0.255 0.000 2.971 531 T HA 0.703 5.053 4.350 0.000 0.000 0.304 531 T C -0.001 174.817 174.700 0.197 0.000 1.038 531 T CA -0.339 61.871 62.100 0.184 0.000 1.007 531 T CB 1.938 70.887 68.868 0.134 0.000 1.055 531 T HN 0.971 nan 8.240 nan 0.000 0.451 532 G N 1.692 110.588 108.800 0.161 0.000 2.452 532 G HA2 0.744 4.704 3.960 0.000 0.000 0.324 532 G HA3 0.744 4.704 3.960 0.000 0.000 0.324 532 G C -0.970 173.998 174.900 0.113 0.000 1.214 532 G CA -0.689 44.502 45.100 0.152 0.000 0.947 532 G HN 0.741 nan 8.290 nan 0.000 0.478 533 I N 1.449 122.084 120.570 0.108 0.000 2.354 533 I HA 0.486 4.656 4.170 0.000 0.000 0.292 533 I C -0.170 175.981 176.117 0.056 0.000 0.989 533 I CA -1.006 60.347 61.300 0.088 0.000 1.188 533 I CB 1.950 40.014 38.000 0.106 0.000 1.342 533 I HN 0.330 nan 8.210 nan 0.000 0.457 534 V N 3.912 123.849 119.914 0.038 0.000 2.686 534 V HA 0.554 4.674 4.120 0.000 0.000 0.306 534 V C -0.005 176.070 176.094 -0.031 0.000 1.065 534 V CA -0.595 61.707 62.300 0.003 0.000 0.894 534 V CB 1.666 33.507 31.823 0.031 0.000 1.004 534 V HN 0.912 nan 8.190 nan 0.000 0.424 535 N N 4.473 123.098 118.700 -0.125 0.000 2.727 535 N HA -0.227 4.513 4.740 0.000 0.000 0.249 535 N C 0.426 175.853 175.510 -0.138 0.000 1.048 535 N CA 1.480 54.415 53.050 -0.191 0.000 0.714 535 N CB -1.684 36.774 38.487 -0.048 0.000 0.959 535 N HN 1.330 nan 8.380 nan 0.000 0.544 536 H N -3.513 115.587 119.070 0.049 0.000 3.047 536 H HA -0.215 4.342 4.556 0.000 0.000 0.263 536 H C -0.252 175.107 175.328 0.053 0.000 1.168 536 H CA 1.659 57.737 56.048 0.050 0.000 1.152 536 H CB -1.671 28.116 29.762 0.041 0.000 1.278 536 H HN 0.626 nan 8.280 nan 0.000 0.339 537 K N 0.712 121.180 120.400 0.114 0.000 2.385 537 K HA 0.362 4.682 4.320 0.000 0.000 0.248 537 K C 0.074 176.725 176.600 0.085 0.000 0.955 537 K CA -0.724 55.622 56.287 0.098 0.000 0.816 537 K CB 2.044 34.593 32.500 0.082 0.000 1.250 537 K HN 0.080 nan 8.250 nan 0.000 0.434 538 E N 1.142 121.394 120.200 0.086 0.000 2.081 538 E HA 0.069 4.419 4.350 0.000 0.000 0.270 538 E C -0.058 176.582 176.600 0.067 0.000 1.180 538 E CA -0.126 56.321 56.400 0.078 0.000 0.926 538 E CB 0.615 30.361 29.700 0.076 0.000 1.035 538 E HN 0.639 nan 8.360 nan 0.000 0.418 539 A N 4.362 127.211 122.820 0.049 0.000 2.508 539 A HA 0.105 4.425 4.320 0.000 0.000 0.250 539 A C 0.371 177.935 177.584 -0.034 0.000 1.208 539 A CA -0.248 51.809 52.037 0.033 0.000 0.960 539 A CB 0.441 19.470 19.000 0.048 0.000 1.099 539 A HN 0.450 nan 8.150 nan 0.000 0.542 540 N N -0.228 118.433 118.700 -0.065 0.000 2.616 540 N HA 0.431 5.171 4.740 0.000 0.000 0.281 540 N C -0.840 174.565 175.510 -0.175 0.000 1.145 540 N CA 0.422 53.375 53.050 -0.162 0.000 0.919 540 N CB 1.185 39.680 38.487 0.013 0.000 1.509 540 N HN 0.177 nan 8.380 nan 0.000 0.537 541 G N 1.613 110.161 108.800 -0.421 0.000 2.513 541 G HA2 0.662 4.622 3.960 0.000 0.000 0.317 541 G HA3 0.662 4.622 3.960 0.000 0.000 0.317 541 G C -1.508 173.223 174.900 -0.280 0.000 1.277 541 G CA -0.513 44.439 45.100 -0.246 0.000 0.955 541 G HN 0.383 nan 8.290 nan 0.000 0.484 542 W N 0.685 122.048 121.300 0.106 0.000 2.936 542 W HA 0.672 5.332 4.660 0.000 0.000 0.338 542 W C -1.310 175.391 176.519 0.303 0.000 1.121 542 W CA -0.925 56.551 57.345 0.218 0.000 1.209 542 W CB 2.894 32.497 29.460 0.238 0.000 1.420 542 W HN 0.414 nan 8.180 nan 0.000 0.516 543 F N 4.253 124.497 119.950 0.490 0.000 2.585 543 F HA 0.621 5.148 4.527 0.000 0.000 0.319 543 F C -1.167 174.893 175.800 0.433 0.000 1.165 543 F CA -1.204 57.026 58.000 0.382 0.000 0.949 543 F CB 0.737 39.931 39.000 0.324 0.000 1.218 543 F HN 0.144 nan 8.300 nan 0.000 0.453 544 V N 3.391 123.128 119.914 -0.295 0.000 2.876 544 V HA 1.116 5.236 4.120 0.000 0.000 0.312 544 V C -0.398 175.170 176.094 -0.877 0.000 1.085 544 V CA 0.085 62.134 62.300 -0.419 0.000 0.945 544 V CB 1.101 32.780 31.823 -0.240 0.000 1.017 544 V HN 1.381 nan 8.190 nan 0.000 0.428 545 G N 2.163 110.217 108.800 -1.244 0.000 2.399 545 G HA2 0.596 4.556 3.960 0.000 0.000 0.256 545 G HA3 0.596 4.556 3.960 0.000 0.000 0.256 545 G C -1.601 172.642 174.900 -1.095 0.000 1.236 545 G CA 0.069 44.488 45.100 -1.135 0.000 0.914 545 G HN 2.168 nan 8.290 nan 0.000 0.482 546 Y N -2.636 117.367 120.300 -0.495 0.000 2.677 546 Y HA 0.721 5.271 4.550 0.000 0.000 0.334 546 Y C -1.047 175.046 175.900 0.322 0.000 1.196 546 Y CA -1.558 56.501 58.100 -0.068 0.000 1.059 546 Y CB 1.373 39.665 38.460 -0.281 0.000 1.315 546 Y HN 0.581 nan 8.280 nan 0.000 0.455 547 V N 1.758 121.983 119.914 0.517 0.000 2.378 547 V HA 0.357 4.477 4.120 0.000 0.000 0.288 547 V C -0.575 175.728 176.094 0.348 0.000 1.016 547 V CA -0.691 61.854 62.300 0.408 0.000 0.840 547 V CB 1.356 33.324 31.823 0.241 0.000 0.994 547 V HN 0.816 nan 8.190 nan 0.000 0.431 548 E N 3.632 124.027 120.200 0.324 0.000 2.134 548 E HA 0.500 4.850 4.350 0.000 0.000 0.278 548 E C 0.037 176.778 176.600 0.234 0.000 0.959 548 E CA -0.320 56.211 56.400 0.217 0.000 0.783 548 E CB 1.433 31.255 29.700 0.204 0.000 1.095 548 E HN 0.866 nan 8.360 nan 0.000 0.399 549 T N 1.287 115.963 114.554 0.204 0.000 2.892 549 T HA 0.316 4.666 4.350 0.000 0.000 0.280 549 T C 1.044 175.819 174.700 0.125 0.000 1.004 549 T CA -0.671 61.550 62.100 0.202 0.000 0.950 549 T CB 0.988 69.996 68.868 0.234 0.000 1.309 549 T HN 0.376 nan 8.240 nan 0.000 0.592 550 K N 0.602 121.068 120.400 0.109 0.000 2.365 550 K HA -0.010 4.310 4.320 0.000 0.000 0.199 550 K C 0.515 177.144 176.600 0.048 0.000 1.045 550 K CA 1.385 57.714 56.287 0.069 0.000 0.962 550 K CB -0.060 32.477 32.500 0.060 0.000 0.759 550 K HN 0.776 nan 8.250 nan 0.000 0.469 551 D N -1.812 118.618 120.400 0.050 0.000 2.538 551 D HA 0.083 4.723 4.640 0.000 0.000 0.241 551 D C -0.162 176.127 176.300 -0.018 0.000 1.297 551 D CA -0.314 53.698 54.000 0.020 0.000 0.804 551 D CB 0.060 40.876 40.800 0.027 0.000 1.122 551 D HN -0.161 nan 8.370 nan 0.000 0.519 552 N N -1.025 117.653 118.700 -0.036 0.000 2.961 552 N HA 0.471 5.211 4.740 0.000 0.000 0.245 552 N C -1.837 173.528 175.510 -0.242 0.000 1.404 552 N CA -0.130 52.806 53.050 -0.190 0.000 0.880 552 N CB 1.965 40.275 38.487 -0.295 0.000 1.461 552 N HN -0.106 nan 8.380 nan 0.000 0.510 553 T N 1.344 115.631 114.554 -0.444 0.000 2.886 553 T HA 0.503 4.853 4.350 0.000 0.000 0.292 553 T C -1.324 172.945 174.700 -0.717 0.000 1.012 553 T CA -0.269 61.552 62.100 -0.465 0.000 0.982 553 T CB 0.750 69.328 68.868 -0.484 0.000 1.018 553 T HN 0.289 nan 8.240 nan 0.000 0.451 554 Y N 1.706 121.883 120.300 -0.205 0.000 2.388 554 Y HA 0.501 5.051 4.550 0.000 0.000 0.328 554 Y C -0.520 175.398 175.900 0.029 0.000 0.963 554 Y CA -1.153 56.933 58.100 -0.024 0.000 1.240 554 Y CB 0.637 39.151 38.460 0.090 0.000 1.118 554 Y HN 0.585 nan 8.280 nan 0.000 0.484 555 Y N 4.102 124.591 120.300 0.316 0.000 2.334 555 Y HA 0.560 5.110 4.550 0.000 0.000 0.328 555 Y C -0.259 175.781 175.900 0.233 0.000 1.130 555 Y CA -1.220 57.009 58.100 0.215 0.000 1.163 555 Y CB 0.951 39.463 38.460 0.087 0.000 1.207 555 Y HN 0.490 nan 8.280 nan 0.000 0.471 556 F N -0.302 119.797 119.950 0.248 0.000 2.613 556 F HA 0.959 5.486 4.527 0.000 0.000 0.310 556 F C -1.300 174.513 175.800 0.021 0.000 1.085 556 F CA -1.756 56.263 58.000 0.032 0.000 0.945 556 F CB 1.286 40.323 39.000 0.061 0.000 1.298 556 F HN 0.512 nan 8.300 nan 0.000 0.455 557 A N 1.449 124.345 122.820 0.127 0.000 2.398 557 A HA 0.778 5.098 4.320 0.000 0.000 0.301 557 A C -1.188 176.634 177.584 0.397 0.000 1.041 557 A CA -0.723 51.474 52.037 0.266 0.000 0.711 557 A CB 1.508 20.644 19.000 0.227 0.000 1.240 557 A HN 0.829 nan 8.150 nan 0.000 0.420 558 T N 2.621 117.540 114.554 0.608 0.000 2.807 558 T HA 0.522 4.872 4.350 0.000 0.000 0.279 558 T C -0.786 174.218 174.700 0.506 0.000 0.993 558 T CA -0.194 62.282 62.100 0.628 0.000 0.970 558 T CB 0.662 69.942 68.868 0.687 0.000 0.950 558 T HN 0.666 nan 8.240 nan 0.000 0.441 559 H N 3.313 122.496 119.070 0.188 0.000 2.538 559 H HA 0.593 5.149 4.556 0.000 0.000 0.353 559 H C -1.554 173.673 175.328 -0.169 0.000 1.109 559 H CA -0.808 55.079 56.048 -0.268 0.000 1.192 559 H CB 1.130 30.447 29.762 -0.741 0.000 1.555 559 H HN 0.447 nan 8.280 nan 0.000 0.518 560 L N 4.788 125.355 121.223 -1.093 0.000 2.356 560 L HA 0.404 4.744 4.340 0.000 0.000 0.277 560 L C -0.331 176.006 176.870 -0.888 0.000 0.996 560 L CA -0.704 53.685 54.840 -0.752 0.000 0.822 560 L CB 2.164 43.762 42.059 -0.769 0.000 1.256 560 L HN 0.433 nan 8.230 nan 0.000 0.413 561 K N 2.349 122.521 120.400 -0.380 0.000 2.345 561 K HA 0.850 5.170 4.320 0.000 0.000 0.255 561 K C -0.753 175.917 176.600 0.116 0.000 0.934 561 K CA -0.376 55.800 56.287 -0.185 0.000 0.801 561 K CB 2.210 34.626 32.500 -0.140 0.000 1.137 561 K HN 0.764 nan 8.250 nan 0.000 0.424 562 G N 1.727 110.609 108.800 0.136 0.000 2.623 562 G HA2 0.078 4.038 3.960 0.000 0.000 0.290 562 G HA3 0.078 4.038 3.960 0.000 0.000 0.290 562 G C -0.456 174.504 174.900 0.100 0.000 1.437 562 G CA -0.539 44.671 45.100 0.184 0.000 0.798 562 G HN 0.695 nan 8.290 nan 0.000 0.488 563 E N -1.034 119.203 120.200 0.062 0.000 2.107 563 E HA -0.017 4.333 4.350 0.000 0.000 0.191 563 E C -0.159 176.478 176.600 0.060 0.000 0.982 563 E CA 0.987 57.416 56.400 0.050 0.000 0.809 563 E CB 0.255 29.972 29.700 0.029 0.000 0.756 563 E HN 0.365 nan 8.360 nan 0.000 0.459 564 D N -2.046 118.394 120.400 0.067 0.000 2.596 564 D HA 0.191 4.831 4.640 0.000 0.000 0.262 564 D C -0.804 175.580 176.300 0.139 0.000 1.210 564 D CA -0.316 53.734 54.000 0.083 0.000 0.873 564 D CB 0.876 41.710 40.800 0.058 0.000 1.408 564 D HN 0.100 nan 8.370 nan 0.000 0.441 565 N N -0.909 117.876 118.700 0.142 0.000 2.863 565 N HA -0.207 4.533 4.740 0.000 0.000 0.245 565 N C -0.581 175.100 175.510 0.285 0.000 1.001 565 N CA 0.891 54.060 53.050 0.199 0.000 0.901 565 N CB -0.874 37.731 38.487 0.198 0.000 1.124 565 N HN 0.347 nan 8.380 nan 0.000 0.582 566 A N 0.864 123.816 122.820 0.221 0.000 2.666 566 A HA 0.491 4.811 4.320 0.000 0.000 0.312 566 A C 0.337 177.871 177.584 -0.084 0.000 1.471 566 A CA -0.084 51.941 52.037 -0.020 0.000 1.134 566 A CB -0.218 18.770 19.000 -0.021 0.000 1.129 566 A HN 0.474 nan 8.150 nan 0.000 0.539 567 N N 0.221 118.859 118.700 -0.103 0.000 2.761 567 N HA 0.559 5.299 4.740 0.000 0.000 0.283 567 N C 0.997 176.484 175.510 -0.039 0.000 1.377 567 N CA -0.166 52.861 53.050 -0.037 0.000 0.791 567 N CB 0.431 38.921 38.487 0.005 0.000 1.540 567 N HN 0.057 nan 8.380 nan 0.000 0.539 568 G N -0.634 108.189 108.800 0.038 0.000 2.422 568 G HA2 -0.290 3.670 3.960 0.000 0.000 0.218 568 G HA3 -0.290 3.670 3.960 0.000 0.000 0.218 568 G C 0.943 175.843 174.900 0.001 0.000 1.146 568 G CA 0.953 46.106 45.100 0.089 0.000 0.769 568 G HN 0.798 nan 8.290 nan 0.000 0.547 569 E N 0.215 120.390 120.200 -0.042 0.000 2.047 569 E HA -0.152 4.198 4.350 0.000 0.000 0.191 569 E C 2.356 178.880 176.600 -0.126 0.000 0.987 569 E CA 1.270 57.614 56.400 -0.094 0.000 0.799 569 E CB -0.098 29.560 29.700 -0.070 0.000 0.752 569 E HN 0.281 nan 8.360 nan 0.000 0.449 570 K N 0.657 120.990 120.400 -0.111 0.000 2.097 570 K HA -0.074 4.246 4.320 0.000 0.000 0.206 570 K C 1.825 178.305 176.600 -0.200 0.000 1.049 570 K CA 1.402 57.599 56.287 -0.149 0.000 0.933 570 K CB -0.424 31.983 32.500 -0.155 0.000 0.717 570 K HN 0.210 nan 8.250 nan 0.000 0.442 571 A N 0.482 123.207 122.820 -0.158 0.000 1.902 571 A HA -0.236 4.085 4.320 0.000 0.000 0.217 571 A C 2.190 179.766 177.584 -0.013 0.000 1.181 571 A CA 1.841 53.847 52.037 -0.052 0.000 0.623 571 A CB -0.640 18.419 19.000 0.098 0.000 0.818 571 A HN 0.568 nan 8.150 nan 0.000 0.443 572 Q N -0.611 119.069 119.800 -0.200 0.000 2.046 572 Q HA -0.235 4.105 4.340 0.000 0.000 0.200 572 Q C 2.235 178.013 176.000 -0.369 0.000 0.975 572 Q CA 1.668 57.092 55.803 -0.631 0.000 0.836 572 Q CB -0.193 27.930 28.738 -1.025 0.000 0.896 572 Q HN 0.792 nan 8.270 nan 0.000 0.428 573 Q N 0.210 119.848 119.800 -0.269 0.000 2.045 573 Q HA -0.210 4.130 4.340 0.000 0.000 0.206 573 Q C 2.193 178.041 176.000 -0.253 0.000 0.991 573 Q CA 1.879 57.549 55.803 -0.221 0.000 0.851 573 Q CB -0.259 28.377 28.738 -0.169 0.000 0.911 573 Q HN 0.465 nan 8.270 nan 0.000 0.418 574 I N 0.598 121.005 120.570 -0.272 0.000 2.127 574 I HA -0.316 3.854 4.170 0.000 0.000 0.241 574 I C 2.409 178.304 176.117 -0.370 0.000 1.075 574 I CA 1.148 62.216 61.300 -0.387 0.000 1.334 574 I CB -0.319 37.379 38.000 -0.502 0.000 1.040 574 I HN 0.107 nan 8.210 nan 0.000 0.405 575 S N 0.169 115.779 115.700 -0.150 0.000 2.374 575 S HA -0.250 4.220 4.470 0.000 0.000 0.227 575 S C 1.895 176.345 174.600 -0.251 0.000 1.037 575 S CA 1.583 59.753 58.200 -0.050 0.000 1.024 575 S CB -0.381 63.020 63.200 0.334 0.000 0.861 575 S HN 0.484 nan 8.310 nan 0.000 0.456 576 E N 0.535 120.586 120.200 -0.248 0.000 2.152 576 E HA -0.040 4.310 4.350 0.000 0.000 0.192 576 E C 2.432 178.824 176.600 -0.346 0.000 0.983 576 E CA 0.511 56.737 56.400 -0.289 0.000 0.818 576 E CB -0.023 29.549 29.700 -0.214 0.000 0.758 576 E HN 0.379 nan 8.360 nan 0.000 0.467 577 R N 0.398 120.660 120.500 -0.398 0.000 2.073 577 R HA -0.099 4.241 4.340 0.000 0.000 0.234 577 R C 2.402 178.354 176.300 -0.579 0.000 1.134 577 R CA 1.130 56.946 56.100 -0.474 0.000 0.952 577 R CB -0.332 29.607 30.300 -0.602 0.000 0.850 577 R HN 0.195 nan 8.270 nan 0.000 0.433 578 I N 0.975 121.113 120.570 -0.719 0.000 2.179 578 I HA -0.295 3.875 4.170 0.000 0.000 0.242 578 I C 2.300 178.148 176.117 -0.449 0.000 1.088 578 I CA 1.327 62.226 61.300 -0.669 0.000 1.357 578 I CB -0.267 37.206 38.000 -0.878 0.000 1.051 578 I HN 0.134 nan 8.210 nan 0.000 0.409 579 L N 0.344 121.317 121.223 -0.418 0.000 2.046 579 L HA -0.201 4.139 4.340 0.000 0.000 0.208 579 L C 2.604 179.269 176.870 -0.341 0.000 1.077 579 L CA 1.400 56.023 54.840 -0.361 0.000 0.747 579 L CB -0.536 41.256 42.059 -0.444 0.000 0.896 579 L HN 0.175 nan 8.230 nan 0.000 0.432 580 K N -0.152 120.049 120.400 -0.331 0.000 2.057 580 K HA -0.233 4.087 4.320 0.000 0.000 0.207 580 K C 2.035 178.508 176.600 -0.210 0.000 1.049 580 K CA 1.433 57.561 56.287 -0.266 0.000 0.931 580 K CB -0.076 32.286 32.500 -0.230 0.000 0.714 580 K HN 0.139 nan 8.250 nan 0.000 0.440 581 E N 1.112 121.187 120.200 -0.209 0.000 2.110 581 E HA -0.109 4.241 4.350 0.000 0.000 0.193 581 E C 1.628 178.153 176.600 -0.124 0.000 0.988 581 E CA 1.281 57.598 56.400 -0.139 0.000 0.804 581 E CB 0.010 29.640 29.700 -0.118 0.000 0.745 581 E HN 0.198 nan 8.360 nan 0.000 0.458 582 M N -0.062 119.441 119.600 -0.162 0.000 2.618 582 M HA 0.048 4.528 4.480 0.000 0.000 0.240 582 M C -0.239 175.955 176.300 -0.178 0.000 1.123 582 M CA 0.654 55.866 55.300 -0.146 0.000 1.060 582 M CB 0.068 32.577 32.600 -0.152 0.000 1.535 582 M HN 0.033 nan 8.290 nan 0.000 0.507 583 E N -0.475 119.613 120.200 -0.187 0.000 2.637 583 E HA -0.235 4.115 4.350 0.000 0.000 0.265 583 E C 0.564 177.009 176.600 -0.257 0.000 1.073 583 E CA 0.143 56.430 56.400 -0.187 0.000 0.778 583 E CB -2.134 27.491 29.700 -0.126 0.000 1.362 583 E HN 0.569 nan 8.360 nan 0.000 0.413 584 L N -0.234 120.781 121.223 -0.347 0.000 2.307 584 L HA 0.214 4.554 4.340 0.000 0.000 0.211 584 L C 1.563 178.067 176.870 -0.610 0.000 1.099 584 L CA 0.792 55.359 54.840 -0.454 0.000 0.816 584 L CB -0.084 41.679 42.059 -0.492 0.000 0.952 584 L HN 0.263 nan 8.230 nan 0.000 0.455 585 I N 0.000 120.212 120.570 -0.597 0.000 2.984 585 I HA 0.000 4.170 4.170 0.000 0.000 0.288 585 I CA 0.000 60.836 61.300 -0.774 0.000 1.566 585 I CB 0.000 37.521 38.000 -0.798 0.000 1.214 585 I HN 0.000 nan 8.210 nan 0.000 0.494