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 2iwb_1_A DATA FIRST_RESID 340 DATA SEQUENCE DKYETNVSYK KLNQLAPYFK GFDGSFVLYN EREQAYSIYN EPESKQRYSP DATA SEQUENCE NSTYKIYLAL MAFDQNLLSL NHTEQQWDKH QYPFKEWNQD QNLNSSMKYS DATA SEQUENCE VNWYYENLNK HLRQDEVKSY LDLIEYGNEE ISGNENYWNE SSLKISAIEQ DATA SEQUENCE VNLLKNMKQH NMHFDNKAIE KVENSMTLKQ KDTYKYVGKT GTGIVNHKEA DATA SEQUENCE NGWFVGYVET KDNTYYFATH LKGEDNANGE KAQQISERIL KEMELI 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 340 D HA 0.000 nan 4.640 nan 0.000 0.175 340 D C 0.000 176.240 176.300 -0.099 0.000 2.045 340 D CA 0.000 53.945 54.000 -0.092 0.000 0.868 340 D CB 0.000 40.704 40.800 -0.161 0.000 0.688 341 K N 1.011 121.378 120.400 -0.056 0.000 2.292 341 K HA 0.314 4.632 4.320 -0.004 0.000 0.257 341 K C -1.077 175.533 176.600 0.016 0.000 0.940 341 K CA -0.692 55.572 56.287 -0.039 0.000 0.811 341 K CB 2.066 34.534 32.500 -0.053 0.000 1.120 341 K HN 0.028 nan 8.250 nan 0.000 0.428 342 Y N 3.448 123.689 120.300 -0.098 0.000 2.359 342 Y HA 0.114 4.662 4.550 -0.004 0.000 0.334 342 Y C -0.432 175.417 175.900 -0.085 0.000 1.058 342 Y CA -0.144 57.901 58.100 -0.091 0.000 1.244 342 Y CB 0.874 39.272 38.460 -0.102 0.000 1.187 342 Y HN 0.477 nan 8.280 nan 0.000 0.510 343 E N 5.104 124.933 120.200 -0.619 0.000 2.109 343 E HA 0.211 4.558 4.350 -0.004 0.000 0.278 343 E C -0.915 175.229 176.600 -0.760 0.000 0.954 343 E CA -0.300 55.792 56.400 -0.514 0.000 0.779 343 E CB 1.792 31.329 29.700 -0.271 0.000 1.093 343 E HN 0.677 nan 8.360 nan 0.000 0.401 344 T N 1.633 115.842 114.554 -0.575 0.000 2.923 344 T HA 0.261 4.609 4.350 -0.004 0.000 0.311 344 T C -0.297 174.279 174.700 -0.206 0.000 1.183 344 T CA -0.778 61.068 62.100 -0.423 0.000 1.020 344 T CB 0.592 69.196 68.868 -0.441 0.000 1.165 344 T HN 0.422 nan 8.240 nan 0.000 0.482 345 N N 2.959 121.583 118.700 -0.126 0.000 2.238 345 N HA 0.169 4.907 4.740 -0.004 0.000 0.222 345 N C 0.332 175.837 175.510 -0.009 0.000 1.133 345 N CA -0.372 52.647 53.050 -0.052 0.000 0.854 345 N CB 0.260 38.722 38.487 -0.042 0.000 1.041 345 N HN 0.349 nan 8.380 nan 0.000 0.510 346 V N 0.851 120.747 119.914 -0.030 0.000 2.788 346 V HA 0.051 4.169 4.120 -0.004 0.000 0.307 346 V C 0.332 176.494 176.094 0.115 0.000 1.069 346 V CA 0.109 62.416 62.300 0.012 0.000 1.173 346 V CB 0.439 32.189 31.823 -0.122 0.000 0.925 346 V HN 0.474 nan 8.190 nan 0.000 0.492 347 S N 6.122 121.904 115.700 0.136 0.000 2.603 347 S HA 0.608 5.075 4.470 -0.004 0.000 0.268 347 S C -0.798 173.963 174.600 0.268 0.000 1.317 347 S CA 0.028 58.298 58.200 0.117 0.000 1.012 347 S CB 0.897 64.133 63.200 0.060 0.000 0.926 347 S HN 0.890 nan 8.310 nan 0.000 0.539 348 Y N -1.727 118.640 120.300 0.111 0.000 2.624 348 Y HA 0.699 5.246 4.550 -0.004 0.000 0.334 348 Y C -1.448 174.533 175.900 0.135 0.000 1.155 348 Y CA -1.614 56.586 58.100 0.167 0.000 1.046 348 Y CB 0.443 38.999 38.460 0.160 0.000 1.316 348 Y HN 0.266 nan 8.280 nan 0.000 0.457 349 K N 2.183 122.734 120.400 0.251 0.000 2.234 349 K HA 0.377 4.695 4.320 -0.004 0.000 0.282 349 K C -1.075 175.723 176.600 0.330 0.000 1.039 349 K CA -0.612 55.780 56.287 0.175 0.000 0.928 349 K CB 0.845 33.453 32.500 0.181 0.000 1.039 349 K HN 0.520 nan 8.250 nan 0.000 0.470 350 K N 2.097 122.637 120.400 0.234 0.000 2.218 350 K HA 0.253 4.570 4.320 -0.004 0.000 0.276 350 K C -0.164 176.614 176.600 0.297 0.000 1.022 350 K CA -0.058 56.434 56.287 0.340 0.000 0.946 350 K CB 0.570 33.212 32.500 0.237 0.000 1.000 350 K HN 0.374 nan 8.250 nan 0.000 0.468 351 L N 2.984 124.420 121.223 0.354 0.000 3.030 351 L HA 0.196 4.534 4.340 -0.004 0.000 0.252 351 L C 0.646 177.751 176.870 0.392 0.000 1.316 351 L CA -0.297 54.749 54.840 0.342 0.000 0.975 351 L CB 0.016 42.320 42.059 0.407 0.000 1.357 351 L HN 0.660 nan 8.230 nan 0.000 0.534 352 N N 1.107 120.005 118.700 0.331 0.000 2.396 352 N HA -0.181 4.557 4.740 -0.004 0.000 0.180 352 N C 2.041 177.705 175.510 0.256 0.000 1.028 352 N CA 0.829 54.106 53.050 0.380 0.000 0.893 352 N CB 0.325 38.967 38.487 0.257 0.000 0.967 352 N HN 0.483 nan 8.380 nan 0.000 0.440 353 Q N 0.211 120.113 119.800 0.169 0.000 2.437 353 Q HA -0.092 4.246 4.340 -0.004 0.000 0.210 353 Q C 1.281 177.308 176.000 0.044 0.000 0.972 353 Q CA 0.851 56.706 55.803 0.087 0.000 0.903 353 Q CB -0.435 28.349 28.738 0.076 0.000 0.967 353 Q HN 0.478 nan 8.270 nan 0.000 0.486 354 L N 0.521 121.774 121.223 0.051 0.000 2.552 354 L HA 0.079 4.417 4.340 -0.004 0.000 0.227 354 L C 2.455 179.218 176.870 -0.179 0.000 1.146 354 L CA 0.367 55.238 54.840 0.051 0.000 0.858 354 L CB -0.591 41.514 42.059 0.077 0.000 0.969 354 L HN 0.205 nan 8.230 nan 0.000 0.451 355 A N 1.482 124.093 122.820 -0.348 0.000 1.903 355 A HA -0.185 4.133 4.320 -0.004 0.000 0.219 355 A C -0.063 177.509 177.584 -0.020 0.000 1.191 355 A CA 1.888 53.784 52.037 -0.234 0.000 0.638 355 A CB -1.739 17.311 19.000 0.084 0.000 0.823 355 A HN 0.296 nan 8.150 nan 0.000 0.451 356 P HA -0.146 nan 4.420 nan 0.000 0.219 356 P C 0.766 177.941 177.300 -0.208 0.000 1.146 356 P CA 1.062 64.054 63.100 -0.181 0.000 0.808 356 P CB -0.239 31.267 31.700 -0.323 0.000 0.779 357 Y N -2.510 117.712 120.300 -0.130 0.000 2.403 357 Y HA -0.074 4.474 4.550 -0.003 0.000 0.291 357 Y C 1.395 177.069 175.900 -0.376 0.000 1.143 357 Y CA 0.677 58.592 58.100 -0.308 0.000 1.257 357 Y CB -0.821 37.331 38.460 -0.514 0.000 0.984 357 Y HN -0.080 nan 8.280 nan 0.000 0.550 358 F N 0.397 120.410 119.950 0.105 0.000 2.639 358 F HA 0.168 4.692 4.527 -0.005 0.000 0.300 358 F C 0.922 176.858 175.800 0.227 0.000 1.109 358 F CA -0.711 57.429 58.000 0.233 0.000 1.335 358 F CB -0.193 38.957 39.000 0.250 0.000 1.014 358 F HN -0.278 nan 8.300 nan 0.000 0.537 359 K N 0.811 121.325 120.400 0.190 0.000 2.511 359 K HA 0.122 4.440 4.320 -0.004 0.000 0.277 359 K C 1.343 177.879 176.600 -0.105 0.000 1.025 359 K CA 1.268 57.585 56.287 0.049 0.000 1.112 359 K CB -0.080 32.412 32.500 -0.014 0.000 0.859 359 K HN 0.531 nan 8.250 nan 0.000 0.485 360 G N 3.175 111.842 108.800 -0.222 0.000 2.176 360 G HA2 -0.266 3.691 3.960 -0.004 0.000 0.253 360 G HA3 -0.266 3.691 3.960 -0.004 0.000 0.253 360 G C -0.277 174.131 174.900 -0.821 0.000 0.979 360 G CA 0.204 44.966 45.100 -0.564 0.000 0.641 360 G HN 0.540 nan 8.290 nan 0.000 0.530 361 F N 0.237 120.257 119.950 0.116 0.000 2.603 361 F HA 0.540 5.066 4.527 -0.002 0.000 0.317 361 F C -0.542 175.342 175.800 0.139 0.000 1.066 361 F CA -1.194 56.878 58.000 0.119 0.000 0.941 361 F CB 1.608 40.708 39.000 0.166 0.000 1.291 361 F HN -0.194 nan 8.300 nan 0.000 0.472 362 D N 1.670 122.248 120.400 0.297 0.000 2.411 362 D HA 0.421 5.058 4.640 -0.004 0.000 0.225 362 D C 0.043 176.441 176.300 0.164 0.000 1.156 362 D CA 0.204 54.316 54.000 0.186 0.000 0.874 362 D CB 1.332 42.208 40.800 0.126 0.000 1.034 362 D HN 0.717 nan 8.370 nan 0.000 0.502 363 G N 0.007 108.876 108.800 0.116 0.000 2.630 363 G HA2 0.540 4.497 3.960 -0.004 0.000 0.296 363 G HA3 0.540 4.497 3.960 -0.004 0.000 0.296 363 G C -1.024 173.682 174.900 -0.324 0.000 1.285 363 G CA -0.556 44.524 45.100 -0.034 0.000 0.958 363 G HN 0.271 nan 8.290 nan 0.000 0.479 364 S N -1.031 114.556 115.700 -0.189 0.000 2.546 364 S HA 0.755 5.223 4.470 -0.004 0.000 0.274 364 S C -1.919 172.834 174.600 0.255 0.000 1.121 364 S CA -0.671 57.472 58.200 -0.095 0.000 0.887 364 S CB 1.369 64.570 63.200 0.002 0.000 1.094 364 S HN 0.762 nan 8.310 nan 0.000 0.474 365 F N 4.159 124.252 119.950 0.237 0.000 2.518 365 F HA 0.754 5.278 4.527 -0.004 0.000 0.323 365 F C -1.379 174.617 175.800 0.327 0.000 1.129 365 F CA -0.460 57.782 58.000 0.404 0.000 0.920 365 F CB 1.508 40.816 39.000 0.513 0.000 1.160 365 F HN 0.405 nan 8.300 nan 0.000 0.440 366 V N 7.116 126.852 119.914 -0.297 0.000 2.540 366 V HA 0.519 4.636 4.120 -0.004 0.000 0.302 366 V C -1.044 174.835 176.094 -0.359 0.000 1.035 366 V CA -0.744 61.466 62.300 -0.150 0.000 0.873 366 V CB 1.646 33.501 31.823 0.054 0.000 0.992 366 V HN 0.704 nan 8.190 nan 0.000 0.428 367 L N 5.045 126.228 121.223 -0.068 0.000 2.365 367 L HA 0.674 5.011 4.340 -0.004 0.000 0.273 367 L C -1.432 175.592 176.870 0.257 0.000 1.000 367 L CA -0.393 54.515 54.840 0.113 0.000 0.819 367 L CB 1.797 44.025 42.059 0.282 0.000 1.284 367 L HN 0.658 nan 8.230 nan 0.000 0.418 368 Y N 4.750 125.119 120.300 0.116 0.000 2.338 368 Y HA 0.470 5.018 4.550 -0.004 0.000 0.333 368 Y C -0.719 175.219 175.900 0.063 0.000 0.968 368 Y CA -0.693 57.364 58.100 -0.071 0.000 1.123 368 Y CB 1.174 39.457 38.460 -0.294 0.000 1.165 368 Y HN 0.714 nan 8.280 nan 0.000 0.452 369 N N 5.361 123.763 118.700 -0.496 0.000 2.439 369 N HA 0.051 4.789 4.740 -0.004 0.000 0.249 369 N C 0.697 175.814 175.510 -0.654 0.000 1.003 369 N CA 0.205 53.016 53.050 -0.399 0.000 0.942 369 N CB 1.193 39.575 38.487 -0.176 0.000 1.115 369 N HN 1.066 nan 8.380 nan 0.000 0.505 370 E N 3.701 123.665 120.200 -0.394 0.000 2.077 370 E HA -0.197 4.150 4.350 -0.004 0.000 0.193 370 E C 1.605 178.090 176.600 -0.191 0.000 0.989 370 E CA 0.957 57.270 56.400 -0.145 0.000 0.800 370 E CB 0.172 29.886 29.700 0.023 0.000 0.746 370 E HN 0.607 nan 8.360 nan 0.000 0.452 371 R N 0.145 120.505 120.500 -0.233 0.000 2.073 371 R HA -0.115 4.223 4.340 -0.004 0.000 0.234 371 R C 1.708 177.928 176.300 -0.134 0.000 1.134 371 R CA 1.597 57.608 56.100 -0.149 0.000 0.952 371 R CB 0.071 30.291 30.300 -0.134 0.000 0.850 371 R HN 0.146 nan 8.270 nan 0.000 0.433 372 E N 0.588 120.681 120.200 -0.180 0.000 2.481 372 E HA -0.071 4.277 4.350 -0.004 0.000 0.195 372 E C -0.113 176.382 176.600 -0.175 0.000 1.047 372 E CA 0.197 56.516 56.400 -0.136 0.000 0.867 372 E CB 0.286 29.925 29.700 -0.101 0.000 0.858 372 E HN 0.365 nan 8.360 nan 0.000 0.513 373 Q N -0.779 118.837 119.800 -0.307 0.000 2.451 373 Q HA -0.196 4.141 4.340 -0.004 0.000 0.305 373 Q C -0.468 175.349 176.000 -0.306 0.000 1.345 373 Q CA 0.581 56.217 55.803 -0.279 0.000 0.854 373 Q CB -1.787 26.953 28.738 0.002 0.000 1.162 373 Q HN 0.246 nan 8.270 nan 0.000 0.440 374 A N 0.355 122.806 122.820 -0.615 0.000 2.374 374 A HA 0.720 5.037 4.320 -0.004 0.000 0.305 374 A C -1.139 176.297 177.584 -0.247 0.000 1.053 374 A CA -0.546 51.359 52.037 -0.220 0.000 0.726 374 A CB 0.919 19.871 19.000 -0.080 0.000 1.229 374 A HN 0.236 nan 8.150 nan 0.000 0.431 375 Y N 0.946 121.350 120.300 0.173 0.000 2.320 375 Y HA 0.554 5.101 4.550 -0.004 0.000 0.324 375 Y C 0.864 176.920 175.900 0.259 0.000 1.190 375 Y CA 0.362 58.627 58.100 0.274 0.000 1.215 375 Y CB 1.884 40.541 38.460 0.328 0.000 1.221 375 Y HN 0.587 nan 8.280 nan 0.000 0.486 376 S N 3.438 119.391 115.700 0.422 0.000 2.538 376 S HA 0.730 5.198 4.470 -0.004 0.000 0.288 376 S C -1.071 173.755 174.600 0.376 0.000 1.108 376 S CA -0.704 57.734 58.200 0.397 0.000 0.971 376 S CB 1.107 64.509 63.200 0.336 0.000 1.041 376 S HN 0.450 nan 8.310 nan 0.000 0.483 377 I N 2.766 123.559 120.570 0.373 0.000 2.607 377 I HA 0.317 4.485 4.170 -0.004 0.000 0.290 377 I C -1.542 174.749 176.117 0.290 0.000 1.129 377 I CA -0.836 60.595 61.300 0.218 0.000 1.042 377 I CB 1.858 39.760 38.000 -0.164 0.000 1.242 377 I HN 0.670 nan 8.210 nan 0.000 0.421 378 Y N 7.150 127.584 120.300 0.224 0.000 2.326 378 Y HA 0.405 4.952 4.550 -0.004 0.000 0.337 378 Y C 0.525 176.437 175.900 0.019 0.000 1.023 378 Y CA -0.640 57.553 58.100 0.154 0.000 1.143 378 Y CB 0.784 39.361 38.460 0.196 0.000 1.183 378 Y HN 0.702 nan 8.280 nan 0.000 0.485 379 N N 4.216 122.386 118.700 -0.883 0.000 2.643 379 N HA -0.217 4.520 4.740 -0.004 0.000 0.267 379 N C 0.977 176.270 175.510 -0.362 0.000 1.158 379 N CA 0.987 53.580 53.050 -0.761 0.000 0.684 379 N CB -0.606 37.245 38.487 -1.060 0.000 0.879 379 N HN 0.998 nan 8.380 nan 0.000 0.553 380 E N 0.943 120.986 120.200 -0.261 0.000 2.085 380 E HA -0.102 4.245 4.350 -0.004 0.000 0.194 380 E C -1.138 175.355 176.600 -0.177 0.000 0.994 380 E CA 1.653 57.881 56.400 -0.287 0.000 0.801 380 E CB -0.369 29.133 29.700 -0.330 0.000 0.743 380 E HN 0.506 nan 8.360 nan 0.000 0.453 381 P HA -0.120 nan 4.420 nan 0.000 0.215 381 P C 1.200 178.466 177.300 -0.057 0.000 1.153 381 P CA 1.322 64.377 63.100 -0.075 0.000 0.853 381 P CB -0.050 31.618 31.700 -0.054 0.000 0.788 382 E N -0.453 119.706 120.200 -0.068 0.000 2.152 382 E HA -0.112 4.236 4.350 -0.004 0.000 0.192 382 E C 2.088 178.706 176.600 0.031 0.000 0.983 382 E CA 1.368 57.775 56.400 0.011 0.000 0.818 382 E CB -0.808 28.893 29.700 0.002 0.000 0.758 382 E HN 0.300 nan 8.360 nan 0.000 0.467 383 S N 0.743 116.422 115.700 -0.035 0.000 2.419 383 S HA -0.116 4.352 4.470 -0.004 0.000 0.235 383 S C 1.583 176.202 174.600 0.031 0.000 1.019 383 S CA 0.909 59.110 58.200 0.001 0.000 0.982 383 S CB 0.042 63.195 63.200 -0.079 0.000 0.789 383 S HN -0.004 nan 8.310 nan 0.000 0.490 384 K N 0.476 120.879 120.400 0.006 0.000 2.353 384 K HA 0.309 4.626 4.320 -0.004 0.000 0.195 384 K C 0.269 176.872 176.600 0.005 0.000 1.031 384 K CA 0.120 56.434 56.287 0.045 0.000 1.079 384 K CB -0.014 32.486 32.500 -0.001 0.000 0.857 384 K HN 0.430 nan 8.250 nan 0.000 0.535 385 Q N 1.495 121.265 119.800 -0.050 0.000 2.304 385 Q HA 0.151 4.489 4.340 -0.004 0.000 0.260 385 Q C -0.122 175.640 176.000 -0.397 0.000 0.965 385 Q CA 0.212 55.876 55.803 -0.232 0.000 0.898 385 Q CB 0.952 29.539 28.738 -0.252 0.000 1.196 385 Q HN 0.040 nan 8.270 nan 0.000 0.402 386 R N 2.334 122.588 120.500 -0.410 0.000 2.357 386 R HA 0.409 4.747 4.340 -0.004 0.000 0.296 386 R C -0.636 175.318 176.300 -0.577 0.000 1.052 386 R CA -0.080 55.842 56.100 -0.298 0.000 0.988 386 R CB 0.709 30.930 30.300 -0.132 0.000 1.025 386 R HN 0.489 nan 8.270 nan 0.000 0.469 387 Y N -0.427 119.933 120.300 0.099 0.000 2.570 387 Y HA 0.185 4.733 4.550 -0.004 0.000 0.345 387 Y C 0.518 176.609 175.900 0.320 0.000 1.014 387 Y CA -0.875 57.296 58.100 0.120 0.000 1.063 387 Y CB 2.065 40.442 38.460 -0.138 0.000 1.272 387 Y HN 0.500 nan 8.280 nan 0.000 0.477 388 S N 3.711 119.689 115.700 0.463 0.000 2.563 388 S HA 0.010 4.478 4.470 -0.004 0.000 0.294 388 S C -1.516 173.471 174.600 0.646 0.000 1.279 388 S CA -0.938 57.519 58.200 0.428 0.000 1.069 388 S CB 0.469 63.862 63.200 0.321 0.000 0.828 388 S HN 0.495 nan 8.310 nan 0.000 0.497 389 P HA -0.065 nan 4.420 nan 0.000 0.225 389 P C 0.503 178.045 177.300 0.403 0.000 1.156 389 P CA 0.514 63.826 63.100 0.354 0.000 0.787 389 P CB -0.261 31.643 31.700 0.341 0.000 0.802 390 N N -0.224 118.741 118.700 0.441 0.000 1.149 390 N HA -0.208 4.529 4.740 -0.004 0.000 0.118 390 N C 1.288 176.988 175.510 0.315 0.000 0.756 390 N CA 1.682 54.984 53.050 0.422 0.000 0.861 390 N CB -1.851 36.866 38.487 0.384 0.000 1.099 390 N HN 0.004 nan 8.380 nan 0.000 0.597 391 S N 0.334 116.155 115.700 0.201 0.000 2.474 391 S HA -0.090 4.377 4.470 -0.004 0.000 0.235 391 S C 1.848 176.395 174.600 -0.088 0.000 0.997 391 S CA 1.703 59.904 58.200 0.002 0.000 0.949 391 S CB -0.521 62.669 63.200 -0.017 0.000 0.766 391 S HN 0.727 nan 8.310 nan 0.000 0.517 392 T N -1.487 113.068 114.554 0.001 0.000 3.007 392 T HA -0.121 4.226 4.350 -0.004 0.000 0.270 392 T C 1.474 176.160 174.700 -0.022 0.000 1.107 392 T CA 0.704 62.750 62.100 -0.089 0.000 1.118 392 T CB -0.642 68.100 68.868 -0.211 0.000 0.889 392 T HN 0.566 nan 8.240 nan 0.000 0.506 393 Y N 1.947 122.186 120.300 -0.101 0.000 2.421 393 Y HA 0.027 4.575 4.550 -0.004 0.000 0.292 393 Y C 2.303 177.990 175.900 -0.355 0.000 1.136 393 Y CA 0.852 58.876 58.100 -0.126 0.000 1.255 393 Y CB -0.143 38.223 38.460 -0.156 0.000 0.991 393 Y HN 0.141 nan 8.280 nan 0.000 0.552 394 K N 0.279 120.324 120.400 -0.593 0.000 2.211 394 K HA -0.191 4.126 4.320 -0.004 0.000 0.204 394 K C 1.785 177.915 176.600 -0.783 0.000 1.047 394 K CA 1.690 57.403 56.287 -0.957 0.000 0.935 394 K CB -0.222 31.520 32.500 -1.264 0.000 0.728 394 K HN 0.425 nan 8.250 nan 0.000 0.452 395 I N -0.007 120.155 120.570 -0.680 0.000 2.151 395 I HA -0.324 3.844 4.170 -0.004 0.000 0.243 395 I C 1.814 177.389 176.117 -0.905 0.000 1.080 395 I CA 1.637 62.467 61.300 -0.784 0.000 1.339 395 I CB -0.290 37.107 38.000 -1.005 0.000 1.039 395 I HN 0.145 nan 8.210 nan 0.000 0.409 396 Y N -0.837 119.172 120.300 -0.486 0.000 2.397 396 Y HA -0.052 4.496 4.550 -0.004 0.000 0.292 396 Y C 2.073 177.583 175.900 -0.650 0.000 1.115 396 Y CA 0.250 58.047 58.100 -0.506 0.000 1.208 396 Y CB -0.422 37.831 38.460 -0.346 0.000 1.046 396 Y HN 0.053 nan 8.280 nan 0.000 0.552 397 L N 0.527 121.281 121.223 -0.781 0.000 2.083 397 L HA -0.107 4.230 4.340 -0.004 0.000 0.209 397 L C 2.310 178.976 176.870 -0.340 0.000 1.083 397 L CA 1.867 56.333 54.840 -0.623 0.000 0.752 397 L CB -1.111 40.504 42.059 -0.739 0.000 0.899 397 L HN 0.148 nan 8.230 nan 0.000 0.433 398 A N -0.610 122.044 122.820 -0.277 0.000 1.877 398 A HA -0.179 4.139 4.320 -0.004 0.000 0.216 398 A C 2.289 179.790 177.584 -0.139 0.000 1.186 398 A CA 1.956 53.927 52.037 -0.111 0.000 0.620 398 A CB -0.841 18.148 19.000 -0.018 0.000 0.822 398 A HN 0.479 nan 8.150 nan 0.000 0.443 399 L N -1.145 119.852 121.223 -0.378 0.000 2.017 399 L HA -0.237 4.101 4.340 -0.004 0.000 0.208 399 L C 2.916 179.381 176.870 -0.675 0.000 1.073 399 L CA 1.694 56.117 54.840 -0.695 0.000 0.745 399 L CB -0.501 40.708 42.059 -1.416 0.000 0.894 399 L HN 0.436 nan 8.230 nan 0.000 0.432 400 M N -0.749 118.485 119.600 -0.611 0.000 2.108 400 M HA -0.227 4.250 4.480 -0.004 0.000 0.261 400 M C 2.494 178.652 176.300 -0.236 0.000 1.066 400 M CA 1.968 56.941 55.300 -0.546 0.000 1.107 400 M CB -0.579 31.705 32.600 -0.527 0.000 1.356 400 M HN 0.336 nan 8.290 nan 0.000 0.406 401 A N -0.075 122.623 122.820 -0.203 0.000 1.930 401 A HA -0.134 4.184 4.320 -0.004 0.000 0.217 401 A C 1.909 179.393 177.584 -0.167 0.000 1.175 401 A CA 1.368 53.300 52.037 -0.175 0.000 0.627 401 A CB -0.983 17.863 19.000 -0.257 0.000 0.815 401 A HN 0.409 nan 8.150 nan 0.000 0.443 402 F N -0.070 119.803 119.950 -0.128 0.000 2.134 402 F HA -0.187 4.337 4.527 -0.004 0.000 0.299 402 F C 2.177 177.978 175.800 0.002 0.000 1.097 402 F CA 1.851 59.810 58.000 -0.069 0.000 1.264 402 F CB -0.265 38.669 39.000 -0.110 0.000 1.001 402 F HN 0.303 nan 8.300 nan 0.000 0.479 403 D N -0.655 119.883 120.400 0.230 0.000 2.144 403 D HA -0.149 4.488 4.640 -0.004 0.000 0.199 403 D C 1.788 178.237 176.300 0.247 0.000 0.984 403 D CA 0.935 55.117 54.000 0.304 0.000 0.834 403 D CB -0.009 41.083 40.800 0.487 0.000 0.955 403 D HN 0.084 nan 8.370 nan 0.000 0.465 404 Q N 0.094 120.008 119.800 0.190 0.000 2.373 404 Q HA 0.085 4.422 4.340 -0.004 0.000 0.206 404 Q C -0.028 176.012 176.000 0.067 0.000 0.942 404 Q CA 0.087 55.979 55.803 0.150 0.000 0.953 404 Q CB -0.317 28.515 28.738 0.157 0.000 1.022 404 Q HN 0.469 nan 8.270 nan 0.000 0.502 405 N N -0.391 118.344 118.700 0.059 0.000 2.708 405 N HA -0.219 4.518 4.740 -0.004 0.000 0.251 405 N C 0.576 176.059 175.510 -0.044 0.000 1.123 405 N CA 0.193 53.251 53.050 0.013 0.000 0.739 405 N CB -1.134 37.357 38.487 0.006 0.000 1.113 405 N HN 0.245 nan 8.380 nan 0.000 0.561 406 L N -0.346 120.830 121.223 -0.078 0.000 2.109 406 L HA 0.061 4.398 4.340 -0.004 0.000 0.207 406 L C 0.926 177.709 176.870 -0.145 0.000 1.086 406 L CA 1.020 55.787 54.840 -0.122 0.000 0.760 406 L CB -0.035 41.935 42.059 -0.148 0.000 0.910 406 L HN 0.179 nan 8.230 nan 0.000 0.437 407 L N -0.719 120.316 121.223 -0.313 0.000 2.331 407 L HA 0.448 4.786 4.340 -0.004 0.000 0.275 407 L C -0.127 176.568 176.870 -0.292 0.000 1.022 407 L CA -0.294 54.232 54.840 -0.524 0.000 0.812 407 L CB 1.825 43.050 42.059 -1.391 0.000 1.257 407 L HN 0.117 nan 8.230 nan 0.000 0.435 408 S N 1.189 116.879 115.700 -0.018 0.000 2.752 408 S HA 0.563 5.031 4.470 -0.004 0.000 0.284 408 S C -1.029 173.760 174.600 0.315 0.000 1.189 408 S CA -0.979 57.365 58.200 0.240 0.000 0.835 408 S CB 0.970 64.239 63.200 0.116 0.000 1.192 408 S HN 0.220 nan 8.310 nan 0.000 0.506 409 L N 2.826 124.198 121.223 0.250 0.000 2.540 409 L HA 0.284 4.621 4.340 -0.004 0.000 0.276 409 L C 0.525 177.483 176.870 0.148 0.000 1.212 409 L CA 1.062 56.007 54.840 0.174 0.000 0.893 409 L CB -0.985 41.131 42.059 0.095 0.000 1.138 409 L HN 0.773 nan 8.230 nan 0.000 0.491 410 N N 1.674 120.452 118.700 0.130 0.000 2.714 410 N HA -0.277 4.460 4.740 -0.004 0.000 0.250 410 N C -0.076 175.526 175.510 0.154 0.000 1.117 410 N CA 1.128 54.243 53.050 0.109 0.000 0.719 410 N CB -1.553 36.983 38.487 0.082 0.000 1.081 410 N HN 0.812 nan 8.380 nan 0.000 0.557 411 H N -0.859 118.223 119.070 0.021 0.000 2.562 411 H HA 0.240 4.794 4.556 -0.004 0.000 0.230 411 H C 0.240 175.525 175.328 -0.071 0.000 1.415 411 H CA 0.642 56.676 56.048 -0.023 0.000 1.454 411 H CB 0.255 29.995 29.762 -0.036 0.000 1.716 411 H HN 0.228 nan 8.280 nan 0.000 0.538 412 T N -0.892 113.560 114.554 -0.169 0.000 3.087 412 T HA 0.241 4.588 4.350 -0.004 0.000 0.283 412 T C 0.230 174.875 174.700 -0.091 0.000 0.956 412 T CA -0.385 61.617 62.100 -0.163 0.000 0.894 412 T CB 0.675 69.522 68.868 -0.034 0.000 1.160 412 T HN 0.364 nan 8.240 nan 0.000 0.532 413 E N 1.565 121.681 120.200 -0.139 0.000 2.343 413 E HA 0.457 4.804 4.350 -0.004 0.000 0.269 413 E C -0.453 176.126 176.600 -0.035 0.000 1.047 413 E CA -0.323 56.065 56.400 -0.019 0.000 0.874 413 E CB 0.852 30.548 29.700 -0.006 0.000 1.033 413 E HN 0.439 nan 8.360 nan 0.000 0.409 414 Q N 1.779 121.651 119.800 0.121 0.000 2.347 414 Q HA 0.258 4.595 4.340 -0.004 0.000 0.271 414 Q C -1.233 174.970 176.000 0.338 0.000 1.064 414 Q CA -0.879 55.026 55.803 0.169 0.000 0.800 414 Q CB 2.204 31.065 28.738 0.205 0.000 1.304 414 Q HN 0.335 nan 8.270 nan 0.000 0.438 415 Q N 0.886 120.843 119.800 0.262 0.000 2.261 415 Q HA 0.222 4.559 4.340 -0.004 0.000 0.252 415 Q C -1.363 174.813 176.000 0.294 0.000 0.915 415 Q CA -0.316 55.646 55.803 0.264 0.000 0.915 415 Q CB 0.838 29.655 28.738 0.132 0.000 1.204 415 Q HN 0.477 nan 8.270 nan 0.000 0.421 416 W N 4.097 125.471 121.300 0.122 0.000 2.253 416 W HA 0.121 4.779 4.660 -0.004 0.000 0.322 416 W C 0.143 176.578 176.519 -0.141 0.000 1.342 416 W CA -0.791 56.490 57.345 -0.107 0.000 1.218 416 W CB 0.602 30.141 29.460 0.131 0.000 1.205 416 W HN 0.742 nan 8.180 nan 0.000 0.551 417 D N 4.490 124.547 120.400 -0.571 0.000 2.336 417 D HA -0.105 4.532 4.640 -0.004 0.000 0.229 417 D C 0.535 176.342 176.300 -0.822 0.000 1.061 417 D CA 0.413 54.094 54.000 -0.531 0.000 0.875 417 D CB -0.029 40.566 40.800 -0.341 0.000 0.904 417 D HN 0.492 nan 8.370 nan 0.000 0.525 418 K N -0.981 118.332 120.400 -1.812 0.000 3.512 418 K HA -0.259 4.058 4.320 -0.004 0.000 0.309 418 K C -0.190 175.871 176.600 -0.898 0.000 1.350 418 K CA 0.658 55.755 56.287 -1.983 0.000 0.960 418 K CB -2.991 28.928 32.500 -0.969 0.000 1.290 418 K HN 0.625 nan 8.250 nan 0.000 0.454 419 H N 2.436 121.147 119.070 -0.598 0.000 2.886 419 H HA 0.111 4.664 4.556 -0.004 0.000 0.329 419 H C 0.221 175.565 175.328 0.027 0.000 1.044 419 H CA 0.342 56.243 56.048 -0.245 0.000 1.456 419 H CB 0.717 30.301 29.762 -0.297 0.000 1.464 419 H HN -0.058 nan 8.280 nan 0.000 0.573 420 Q N 5.053 124.527 119.800 -0.543 0.000 2.323 420 Q HA 0.072 4.410 4.340 -0.004 0.000 0.257 420 Q C -0.874 174.910 176.000 -0.360 0.000 1.022 420 Q CA 0.158 55.838 55.803 -0.206 0.000 0.919 420 Q CB 0.185 28.792 28.738 -0.219 0.000 1.220 420 Q HN 0.621 nan 8.270 nan 0.000 0.427 421 Y N 2.408 122.845 120.300 0.228 0.000 2.488 421 Y HA 0.224 4.772 4.550 -0.004 0.000 0.325 421 Y C -1.144 174.684 175.900 -0.120 0.000 1.204 421 Y CA -2.397 55.828 58.100 0.209 0.000 1.229 421 Y CB 0.343 39.154 38.460 0.585 0.000 1.274 421 Y HN 0.447 nan 8.280 nan 0.000 0.493 422 P HA -0.056 nan 4.420 nan 0.000 0.230 422 P C -0.992 175.679 177.300 -1.050 0.000 1.158 422 P CA 1.247 63.886 63.100 -0.768 0.000 0.769 422 P CB 0.082 31.085 31.700 -1.163 0.000 0.807 423 F N -0.391 119.369 119.950 -0.316 0.000 2.477 423 F HA 0.315 4.839 4.527 -0.005 0.000 0.335 423 F C 1.684 177.361 175.800 -0.205 0.000 1.130 423 F CA -1.263 56.507 58.000 -0.382 0.000 0.948 423 F CB 1.274 39.789 39.000 -0.808 0.000 1.154 423 F HN -0.298 nan 8.300 nan 0.000 0.439 424 K N 0.810 121.193 120.400 -0.028 0.000 2.113 424 K HA -0.228 4.090 4.320 -0.004 0.000 0.208 424 K C 0.724 177.278 176.600 -0.076 0.000 1.047 424 K CA 2.227 58.476 56.287 -0.065 0.000 0.928 424 K CB -0.092 32.357 32.500 -0.084 0.000 0.716 424 K HN 0.584 nan 8.250 nan 0.000 0.446 425 E N -0.140 120.010 120.200 -0.082 0.000 2.338 425 E HA -0.111 4.237 4.350 -0.004 0.000 0.197 425 E C 1.236 177.917 176.600 0.135 0.000 1.007 425 E CA 1.004 57.291 56.400 -0.189 0.000 0.849 425 E CB -0.105 29.221 29.700 -0.624 0.000 0.774 425 E HN 0.484 nan 8.360 nan 0.000 0.506 426 W N 0.622 121.899 121.300 -0.038 0.000 2.770 426 W HA 0.131 4.789 4.660 -0.004 0.000 0.256 426 W C 0.403 176.914 176.519 -0.013 0.000 1.291 426 W CA -0.064 57.317 57.345 0.060 0.000 1.396 426 W CB -0.252 29.317 29.460 0.180 0.000 1.114 426 W HN -0.063 nan 8.180 nan 0.000 0.637 427 N N 1.668 120.293 118.700 -0.126 0.000 3.052 427 N HA 0.055 4.792 4.740 -0.004 0.000 0.302 427 N C -0.218 174.381 175.510 -1.519 0.000 1.332 427 N CA 0.252 52.665 53.050 -1.060 0.000 1.129 427 N CB -0.416 37.736 38.487 -0.557 0.000 1.436 427 N HN 0.409 nan 8.380 nan 0.000 0.536 428 Q N -1.961 117.329 119.800 -0.850 0.000 2.633 428 Q HA 0.351 4.689 4.340 -0.004 0.000 0.289 428 Q C -1.721 174.431 176.000 0.253 0.000 0.940 428 Q CA -0.951 54.741 55.803 -0.185 0.000 0.785 428 Q CB 0.824 29.509 28.738 -0.087 0.000 1.467 428 Q HN -0.169 nan 8.270 nan 0.000 0.401 429 D N 1.515 122.121 120.400 0.343 0.000 2.419 429 D HA 0.118 4.756 4.640 -0.004 0.000 0.236 429 D C -0.334 176.111 176.300 0.243 0.000 1.165 429 D CA 0.585 54.806 54.000 0.367 0.000 0.882 429 D CB 0.618 41.572 40.800 0.257 0.000 1.201 429 D HN 0.310 nan 8.370 nan 0.000 0.443 430 Q N 0.742 120.680 119.800 0.229 0.000 2.423 430 Q HA 0.390 4.728 4.340 -0.004 0.000 0.278 430 Q C -0.318 175.695 176.000 0.021 0.000 1.097 430 Q CA -0.887 54.931 55.803 0.024 0.000 0.809 430 Q CB 2.233 30.853 28.738 -0.197 0.000 1.391 430 Q HN 0.530 nan 8.270 nan 0.000 0.428 431 N N -0.458 118.177 118.700 -0.109 0.000 3.002 431 N HA 0.279 5.016 4.740 -0.004 0.000 0.331 431 N C 0.435 175.736 175.510 -0.347 0.000 1.384 431 N CA -0.771 52.223 53.050 -0.094 0.000 0.780 431 N CB 0.213 38.674 38.487 -0.043 0.000 1.492 431 N HN 0.426 nan 8.380 nan 0.000 0.608 432 L N 0.497 121.599 121.223 -0.200 0.000 2.012 432 L HA -0.012 4.325 4.340 -0.004 0.000 0.210 432 L C 1.371 178.070 176.870 -0.285 0.000 1.073 432 L CA 1.924 56.603 54.840 -0.269 0.000 0.748 432 L CB -1.207 40.839 42.059 -0.022 0.000 0.891 432 L HN 0.654 nan 8.230 nan 0.000 0.431 433 N N -1.078 117.509 118.700 -0.188 0.000 2.069 433 N HA -0.208 4.529 4.740 -0.004 0.000 0.191 433 N C 1.812 177.174 175.510 -0.247 0.000 1.031 433 N CA 1.516 54.454 53.050 -0.186 0.000 0.852 433 N CB -0.174 38.237 38.487 -0.127 0.000 1.018 433 N HN 0.558 nan 8.380 nan 0.000 0.423 434 S N 0.488 116.052 115.700 -0.226 0.000 2.387 434 S HA -0.100 4.368 4.470 -0.004 0.000 0.226 434 S C 2.101 176.559 174.600 -0.238 0.000 1.026 434 S CA 1.161 59.266 58.200 -0.158 0.000 0.972 434 S CB -0.469 62.721 63.200 -0.017 0.000 0.814 434 S HN 0.372 nan 8.310 nan 0.000 0.477 435 S N 1.460 116.870 115.700 -0.483 0.000 2.383 435 S HA -0.050 4.418 4.470 -0.004 0.000 0.227 435 S C 1.879 176.299 174.600 -0.301 0.000 1.026 435 S CA 1.208 59.023 58.200 -0.642 0.000 0.981 435 S CB -0.598 61.622 63.200 -1.633 0.000 0.818 435 S HN 0.418 nan 8.310 nan 0.000 0.472 436 M N 2.118 121.548 119.600 -0.283 0.000 2.134 436 M HA 0.186 4.664 4.480 -0.004 0.000 0.262 436 M C 2.172 178.298 176.300 -0.291 0.000 1.076 436 M CA 1.726 56.870 55.300 -0.261 0.000 1.143 436 M CB -0.562 31.892 32.600 -0.242 0.000 1.346 436 M HN 0.330 nan 8.290 nan 0.000 0.421 437 K N -1.091 119.086 120.400 -0.372 0.000 2.063 437 K HA -0.208 4.109 4.320 -0.004 0.000 0.208 437 K C 0.776 177.071 176.600 -0.508 0.000 1.048 437 K CA 1.727 57.701 56.287 -0.521 0.000 0.928 437 K CB -0.190 31.844 32.500 -0.777 0.000 0.713 437 K HN 0.423 nan 8.250 nan 0.000 0.442 438 Y N 0.092 120.336 120.300 -0.093 0.000 2.485 438 Y HA 0.264 4.811 4.550 -0.004 0.000 0.260 438 Y C 0.436 176.347 175.900 0.018 0.000 1.173 438 Y CA -0.281 57.814 58.100 -0.009 0.000 1.252 438 Y CB 0.488 38.974 38.460 0.043 0.000 1.123 438 Y HN -0.055 nan 8.280 nan 0.000 0.524 439 S N 0.522 116.202 115.700 -0.033 0.000 3.628 439 S HA -0.136 4.332 4.470 -0.004 0.000 0.373 439 S C -0.223 174.205 174.600 -0.288 0.000 0.968 439 S CA 0.114 58.245 58.200 -0.115 0.000 1.215 439 S CB -1.356 61.851 63.200 0.011 0.000 0.912 439 S HN 0.140 nan 8.310 nan 0.000 0.495 440 V N 3.890 123.460 119.914 -0.573 0.000 2.370 440 V HA 0.124 4.241 4.120 -0.004 0.000 0.257 440 V C 1.526 176.933 176.094 -1.144 0.000 1.064 440 V CA -0.394 61.067 62.300 -1.399 0.000 0.975 440 V CB 0.918 32.016 31.823 -1.208 0.000 1.067 440 V HN 0.547 nan 8.190 nan 0.000 0.485 441 N N 5.155 123.016 118.700 -1.398 0.000 2.104 441 N HA -0.173 4.564 4.740 -0.004 0.000 0.190 441 N C 1.790 177.159 175.510 -0.234 0.000 1.024 441 N CA 1.817 54.573 53.050 -0.491 0.000 0.853 441 N CB -0.155 38.229 38.487 -0.172 0.000 1.008 441 N HN 0.929 nan 8.380 nan 0.000 0.424 442 W N 0.139 121.199 121.300 -0.399 0.000 2.392 442 W HA -0.135 4.523 4.660 -0.004 0.000 0.279 442 W C 1.784 178.250 176.519 -0.088 0.000 1.225 442 W CA 0.129 57.393 57.345 -0.136 0.000 1.233 442 W CB -1.244 28.158 29.460 -0.097 0.000 1.122 442 W HN 0.058 nan 8.180 nan 0.000 0.561 443 Y N 1.209 121.072 120.300 -0.729 0.000 2.200 443 Y HA -0.260 4.288 4.550 -0.004 0.000 0.290 443 Y C 2.400 177.923 175.900 -0.629 0.000 1.137 443 Y CA 2.384 60.001 58.100 -0.805 0.000 1.163 443 Y CB -1.019 36.684 38.460 -1.262 0.000 0.988 443 Y HN -0.187 nan 8.280 nan 0.000 0.518 444 Y N 0.246 120.475 120.300 -0.118 0.000 2.337 444 Y HA -0.080 4.467 4.550 -0.004 0.000 0.293 444 Y C 2.280 178.091 175.900 -0.149 0.000 1.123 444 Y CA 1.395 59.379 58.100 -0.193 0.000 1.201 444 Y CB -0.388 37.869 38.460 -0.338 0.000 1.011 444 Y HN 0.153 nan 8.280 nan 0.000 0.545 445 E N 0.105 120.373 120.200 0.114 0.000 2.085 445 E HA -0.211 4.136 4.350 -0.004 0.000 0.194 445 E C 1.769 178.438 176.600 0.114 0.000 0.994 445 E CA 1.267 57.797 56.400 0.218 0.000 0.801 445 E CB -0.166 29.709 29.700 0.291 0.000 0.743 445 E HN 0.408 nan 8.360 nan 0.000 0.453 446 N N 0.608 119.341 118.700 0.055 0.000 2.166 446 N HA -0.132 4.606 4.740 -0.004 0.000 0.186 446 N C 1.849 177.352 175.510 -0.012 0.000 1.019 446 N CA 0.890 53.951 53.050 0.018 0.000 0.856 446 N CB -0.173 38.325 38.487 0.018 0.000 0.993 446 N HN 0.168 nan 8.380 nan 0.000 0.426 447 L N 0.392 121.540 121.223 -0.125 0.000 2.056 447 L HA -0.116 4.222 4.340 -0.004 0.000 0.207 447 L C 2.011 178.898 176.870 0.029 0.000 1.078 447 L CA 0.966 55.752 54.840 -0.090 0.000 0.749 447 L CB -0.455 41.458 42.059 -0.243 0.000 0.901 447 L HN 0.156 nan 8.230 nan 0.000 0.433 448 N N 0.746 119.470 118.700 0.041 0.000 2.244 448 N HA -0.238 4.499 4.740 -0.004 0.000 0.183 448 N C 1.788 177.379 175.510 0.136 0.000 1.016 448 N CA 1.098 54.236 53.050 0.147 0.000 0.866 448 N CB -0.044 38.597 38.487 0.257 0.000 0.980 448 N HN 0.146 nan 8.380 nan 0.000 0.430 449 K N -0.724 119.697 120.400 0.035 0.000 2.160 449 K HA -0.185 4.133 4.320 -0.004 0.000 0.206 449 K C 0.852 177.309 176.600 -0.238 0.000 1.047 449 K CA 1.351 57.569 56.287 -0.115 0.000 0.930 449 K CB -0.141 32.219 32.500 -0.234 0.000 0.720 449 K HN 0.449 nan 8.250 nan 0.000 0.450 450 H N -0.411 118.693 119.070 0.056 0.000 2.551 450 H HA 0.164 4.717 4.556 -0.004 0.000 0.271 450 H C -0.223 175.147 175.328 0.071 0.000 0.984 450 H CA 0.087 56.163 56.048 0.047 0.000 1.164 450 H CB 0.255 30.025 29.762 0.013 0.000 1.437 450 H HN 0.109 nan 8.280 nan 0.000 0.550 451 L N 2.162 123.488 121.223 0.172 0.000 2.272 451 L HA 0.297 4.634 4.340 -0.004 0.000 0.289 451 L C 0.534 177.502 176.870 0.163 0.000 1.032 451 L CA -0.426 54.526 54.840 0.187 0.000 0.810 451 L CB 1.508 43.696 42.059 0.215 0.000 1.205 451 L HN -0.093 nan 8.230 nan 0.000 0.422 452 R N 1.696 122.279 120.500 0.137 0.000 2.641 452 R HA 0.026 4.363 4.340 -0.004 0.000 0.269 452 R C 0.951 177.311 176.300 0.100 0.000 1.074 452 R CA -0.262 55.899 56.100 0.100 0.000 1.133 452 R CB 0.773 31.116 30.300 0.072 0.000 1.029 452 R HN 0.608 nan 8.270 nan 0.000 0.488 453 Q N 1.378 121.222 119.800 0.072 0.000 2.112 453 Q HA -0.263 4.075 4.340 -0.004 0.000 0.206 453 Q C 0.651 176.659 176.000 0.014 0.000 0.987 453 Q CA 1.913 57.737 55.803 0.034 0.000 0.858 453 Q CB 0.141 28.885 28.738 0.010 0.000 0.905 453 Q HN 0.566 nan 8.270 nan 0.000 0.420 454 D N -0.202 120.206 120.400 0.014 0.000 2.178 454 D HA -0.125 4.512 4.640 -0.004 0.000 0.202 454 D C 1.535 177.829 176.300 -0.011 0.000 0.974 454 D CA 0.944 54.941 54.000 -0.006 0.000 0.841 454 D CB 0.036 40.828 40.800 -0.012 0.000 0.953 454 D HN 0.429 nan 8.370 nan 0.000 0.478 455 E N 0.326 120.540 120.200 0.023 0.000 2.047 455 E HA -0.100 4.248 4.350 -0.004 0.000 0.191 455 E C 2.345 179.012 176.600 0.113 0.000 0.987 455 E CA 0.481 56.889 56.400 0.014 0.000 0.799 455 E CB 0.178 29.948 29.700 0.118 0.000 0.752 455 E HN 0.029 nan 8.360 nan 0.000 0.449 456 V N 1.634 121.670 119.914 0.204 0.000 2.287 456 V HA -0.301 3.816 4.120 -0.004 0.000 0.248 456 V C 2.097 178.285 176.094 0.156 0.000 1.053 456 V CA 1.884 64.345 62.300 0.269 0.000 1.027 456 V CB -0.417 31.518 31.823 0.187 0.000 0.646 456 V HN 0.193 nan 8.190 nan 0.000 0.447 457 K N -0.063 120.359 120.400 0.037 0.000 2.063 457 K HA -0.189 4.128 4.320 -0.004 0.000 0.208 457 K C 2.526 179.130 176.600 0.007 0.000 1.048 457 K CA 1.678 57.967 56.287 0.004 0.000 0.928 457 K CB -0.418 32.064 32.500 -0.029 0.000 0.713 457 K HN 0.394 nan 8.250 nan 0.000 0.442 458 S N -0.018 115.652 115.700 -0.049 0.000 2.359 458 S HA -0.180 4.287 4.470 -0.004 0.000 0.224 458 S C 1.874 176.418 174.600 -0.093 0.000 1.035 458 S CA 1.248 59.370 58.200 -0.129 0.000 1.018 458 S CB -0.257 62.782 63.200 -0.267 0.000 0.876 458 S HN 0.276 nan 8.310 nan 0.000 0.448 459 Y N 1.722 122.052 120.300 0.050 0.000 2.200 459 Y HA 0.051 4.598 4.550 -0.004 0.000 0.290 459 Y C 2.208 178.163 175.900 0.092 0.000 1.137 459 Y CA 0.985 59.136 58.100 0.086 0.000 1.163 459 Y CB -0.549 38.020 38.460 0.182 0.000 0.988 459 Y HN 0.227 nan 8.280 nan 0.000 0.518 460 L N -0.368 121.010 121.223 0.258 0.000 2.131 460 L HA -0.225 4.113 4.340 -0.004 0.000 0.210 460 L C 2.114 179.065 176.870 0.136 0.000 1.092 460 L CA 1.775 56.736 54.840 0.202 0.000 0.759 460 L CB -0.567 41.586 42.059 0.156 0.000 0.903 460 L HN 0.212 nan 8.230 nan 0.000 0.435 461 D N 0.521 120.968 120.400 0.078 0.000 2.097 461 D HA -0.196 4.442 4.640 -0.004 0.000 0.195 461 D C 2.284 178.602 176.300 0.030 0.000 0.989 461 D CA 1.321 55.342 54.000 0.035 0.000 0.827 461 D CB -0.030 40.769 40.800 -0.003 0.000 0.966 461 D HN 0.185 nan 8.370 nan 0.000 0.456 462 L N 0.369 121.610 121.223 0.029 0.000 2.083 462 L HA -0.094 4.244 4.340 -0.004 0.000 0.209 462 L C 2.391 179.287 176.870 0.043 0.000 1.083 462 L CA 1.130 55.977 54.840 0.011 0.000 0.752 462 L CB -0.544 41.507 42.059 -0.013 0.000 0.899 462 L HN 0.350 nan 8.230 nan 0.000 0.433 463 I N -3.321 117.299 120.570 0.082 0.000 3.883 463 I HA 0.097 4.264 4.170 -0.004 0.000 0.326 463 I C -0.084 176.037 176.117 0.007 0.000 1.283 463 I CA -0.076 61.261 61.300 0.061 0.000 1.161 463 I CB -0.141 37.931 38.000 0.120 0.000 1.012 463 I HN 0.161 nan 8.210 nan 0.000 0.421 464 E N 1.111 121.327 120.200 0.027 0.000 2.246 464 E HA -0.305 4.042 4.350 -0.004 0.000 0.211 464 E C -0.706 175.866 176.600 -0.047 0.000 1.278 464 E CA 0.322 56.718 56.400 -0.008 0.000 0.694 464 E CB -1.997 27.677 29.700 -0.044 0.000 1.166 464 E HN 0.696 nan 8.360 nan 0.000 0.370 465 Y N 1.347 121.598 120.300 -0.081 0.000 2.594 465 Y HA 0.269 4.816 4.550 -0.004 0.000 0.344 465 Y C 1.323 177.178 175.900 -0.074 0.000 1.185 465 Y CA 1.286 59.323 58.100 -0.105 0.000 1.565 465 Y CB -0.111 38.333 38.460 -0.028 0.000 1.415 465 Y HN 0.489 nan 8.280 nan 0.000 0.488 466 G N 4.327 112.956 108.800 -0.284 0.000 2.611 466 G HA2 -0.498 3.460 3.960 -0.004 0.000 0.301 466 G HA3 -0.498 3.460 3.960 -0.004 0.000 0.301 466 G C 0.876 175.762 174.900 -0.024 0.000 1.233 466 G CA 0.679 45.662 45.100 -0.195 0.000 0.993 466 G HN 0.836 nan 8.290 nan 0.000 0.553 467 N N 1.673 120.386 118.700 0.022 0.000 2.515 467 N HA 0.070 4.808 4.740 -0.004 0.000 0.185 467 N C 0.934 176.476 175.510 0.053 0.000 1.109 467 N CA 1.485 54.557 53.050 0.036 0.000 0.903 467 N CB -0.310 38.192 38.487 0.026 0.000 0.969 467 N HN 1.002 nan 8.380 nan 0.000 0.450 468 E N -0.901 119.359 120.200 0.099 0.000 2.660 468 E HA -0.201 4.146 4.350 -0.004 0.000 0.260 468 E C -0.984 175.632 176.600 0.027 0.000 1.122 468 E CA 0.627 57.080 56.400 0.089 0.000 0.755 468 E CB -1.166 28.572 29.700 0.063 0.000 1.345 468 E HN 0.467 nan 8.360 nan 0.000 0.421 469 E N 0.372 120.590 120.200 0.030 0.000 2.081 469 E HA 0.211 4.559 4.350 -0.004 0.000 0.281 469 E C 0.839 177.417 176.600 -0.038 0.000 0.986 469 E CA -0.157 56.241 56.400 -0.003 0.000 0.796 469 E CB 0.668 30.378 29.700 0.017 0.000 1.085 469 E HN 0.442 nan 8.360 nan 0.000 0.398 470 I N -0.022 120.475 120.570 -0.121 0.000 3.947 470 I HA 0.102 4.270 4.170 -0.004 0.000 0.327 470 I C 1.278 177.324 176.117 -0.118 0.000 1.519 470 I CA -0.241 60.911 61.300 -0.246 0.000 1.122 470 I CB 0.370 37.915 38.000 -0.760 0.000 1.146 470 I HN 0.106 nan 8.210 nan 0.000 0.442 471 S N 1.142 116.812 115.700 -0.050 0.000 2.419 471 S HA -0.044 4.424 4.470 -0.004 0.000 0.235 471 S C 1.722 176.327 174.600 0.010 0.000 1.019 471 S CA 0.886 59.076 58.200 -0.017 0.000 0.982 471 S CB -1.116 62.078 63.200 -0.010 0.000 0.789 471 S HN 0.617 nan 8.310 nan 0.000 0.490 472 G N 2.418 111.235 108.800 0.027 0.000 2.345 472 G HA2 0.015 3.972 3.960 -0.004 0.000 0.161 472 G HA3 0.015 3.972 3.960 -0.004 0.000 0.161 472 G C 0.274 175.181 174.900 0.011 0.000 1.656 472 G CA 0.160 45.273 45.100 0.023 0.000 0.940 472 G HN 0.601 nan 8.290 nan 0.000 0.374 473 N N -0.343 118.345 118.700 -0.020 0.000 2.413 473 N HA 0.264 5.002 4.740 -0.004 0.000 0.266 473 N C 1.208 176.691 175.510 -0.044 0.000 1.238 473 N CA -0.010 53.007 53.050 -0.054 0.000 0.972 473 N CB 1.379 39.796 38.487 -0.117 0.000 1.210 473 N HN 0.618 nan 8.380 nan 0.000 0.547 474 E N 0.292 120.461 120.200 -0.051 0.000 2.130 474 E HA -0.229 4.118 4.350 -0.004 0.000 0.196 474 E C -0.335 176.109 176.600 -0.260 0.000 0.998 474 E CA 1.161 57.545 56.400 -0.027 0.000 0.806 474 E CB 0.079 29.774 29.700 -0.008 0.000 0.738 474 E HN 0.409 nan 8.360 nan 0.000 0.459 475 N N 1.037 119.399 118.700 -0.564 0.000 3.034 475 N HA 0.037 4.774 4.740 -0.004 0.000 0.265 475 N C -0.311 174.419 175.510 -1.300 0.000 1.166 475 N CA -0.064 52.082 53.050 -1.507 0.000 1.081 475 N CB 0.139 37.945 38.487 -1.136 0.000 1.378 475 N HN 0.357 nan 8.380 nan 0.000 0.520 476 Y N -1.192 118.660 120.300 -0.747 0.000 2.574 476 Y HA -0.019 4.529 4.550 -0.004 0.000 0.294 476 Y C 1.448 177.170 175.900 -0.297 0.000 1.142 476 Y CA -0.083 57.811 58.100 -0.343 0.000 1.314 476 Y CB -0.608 37.769 38.460 -0.139 0.000 0.991 476 Y HN 0.444 nan 8.280 nan 0.000 0.555 477 W N 1.052 122.064 121.300 -0.480 0.000 3.139 477 W HA 0.232 4.889 4.660 -0.005 0.000 0.260 477 W C 0.042 176.511 176.519 -0.083 0.000 1.312 477 W CA -0.431 56.704 57.345 -0.350 0.000 1.606 477 W CB -0.517 28.600 29.460 -0.572 0.000 1.118 477 W HN 0.023 nan 8.180 nan 0.000 0.675 478 N N 2.021 120.460 118.700 -0.435 0.000 2.558 478 N HA 0.008 4.746 4.740 -0.004 0.000 0.242 478 N C -0.130 175.354 175.510 -0.043 0.000 0.979 478 N CA -0.191 52.798 53.050 -0.102 0.000 0.931 478 N CB 0.445 38.826 38.487 -0.178 0.000 1.122 478 N HN -0.058 nan 8.380 nan 0.000 0.508 479 E N 0.437 120.685 120.200 0.080 0.000 2.269 479 E HA -0.209 4.139 4.350 -0.004 0.000 0.223 479 E C -0.789 175.833 176.600 0.037 0.000 1.244 479 E CA 0.623 57.075 56.400 0.086 0.000 0.713 479 E CB -1.359 28.388 29.700 0.079 0.000 1.178 479 E HN 0.656 nan 8.360 nan 0.000 0.370 480 S N -1.471 114.246 115.700 0.029 0.000 3.923 480 S HA 0.450 4.918 4.470 -0.004 0.000 0.280 480 S C 1.329 175.959 174.600 0.051 0.000 1.070 480 S CA 0.318 58.524 58.200 0.010 0.000 1.300 480 S CB 0.724 63.888 63.200 -0.059 0.000 1.322 480 S HN 0.192 nan 8.310 nan 0.000 0.762 481 S N 0.659 116.391 115.700 0.054 0.000 2.406 481 S HA 0.131 4.598 4.470 -0.004 0.000 0.228 481 S C 0.645 175.295 174.600 0.083 0.000 1.020 481 S CA 0.291 58.526 58.200 0.059 0.000 0.965 481 S CB -0.616 62.610 63.200 0.043 0.000 0.798 481 S HN 0.490 nan 8.310 nan 0.000 0.488 482 L N 2.635 123.933 121.223 0.125 0.000 2.367 482 L HA 0.473 4.810 4.340 -0.004 0.000 0.275 482 L C -0.493 176.487 176.870 0.184 0.000 1.129 482 L CA 0.305 55.240 54.840 0.159 0.000 0.839 482 L CB 0.391 42.570 42.059 0.199 0.000 1.133 482 L HN 0.162 nan 8.230 nan 0.000 0.453 483 K N 6.131 126.633 120.400 0.169 0.000 2.502 483 K HA 0.620 4.937 4.320 -0.004 0.000 0.257 483 K C -1.506 175.136 176.600 0.070 0.000 0.938 483 K CA -0.742 55.635 56.287 0.150 0.000 0.819 483 K CB 2.741 35.281 32.500 0.067 0.000 1.333 483 K HN 0.597 nan 8.250 nan 0.000 0.434 484 I N 0.854 121.460 120.570 0.059 0.000 2.827 484 I HA 0.279 4.446 4.170 -0.004 0.000 0.298 484 I C -0.727 175.407 176.117 0.029 0.000 1.235 484 I CA -0.427 60.787 61.300 -0.145 0.000 1.021 484 I CB 2.333 40.016 38.000 -0.529 0.000 1.259 484 I HN 0.871 nan 8.210 nan 0.000 0.427 485 S N 4.853 120.508 115.700 -0.076 0.000 2.672 485 S HA 0.574 5.041 4.470 -0.004 0.000 0.276 485 S C 1.004 175.711 174.600 0.177 0.000 1.207 485 S CA 0.023 58.275 58.200 0.087 0.000 1.002 485 S CB 1.743 64.940 63.200 -0.005 0.000 0.998 485 S HN 0.823 nan 8.310 nan 0.000 0.542 486 A N 1.120 124.169 122.820 0.382 0.000 1.902 486 A HA -0.028 4.289 4.320 -0.004 0.000 0.217 486 A C 1.983 179.635 177.584 0.112 0.000 1.181 486 A CA 1.456 53.741 52.037 0.413 0.000 0.623 486 A CB -1.034 18.207 19.000 0.402 0.000 0.818 486 A HN 0.936 nan 8.150 nan 0.000 0.443 487 I N -0.531 120.059 120.570 0.033 0.000 2.315 487 I HA -0.233 3.934 4.170 -0.004 0.000 0.248 487 I C 2.283 178.302 176.117 -0.162 0.000 1.117 487 I CA 1.729 63.017 61.300 -0.020 0.000 1.404 487 I CB -0.165 37.820 38.000 -0.024 0.000 1.071 487 I HN 0.442 nan 8.210 nan 0.000 0.419 488 E N 0.049 120.031 120.200 -0.363 0.000 2.106 488 E HA -0.240 4.108 4.350 -0.004 0.000 0.192 488 E C 2.167 178.529 176.600 -0.396 0.000 0.984 488 E CA 0.891 56.976 56.400 -0.525 0.000 0.806 488 E CB -0.056 29.222 29.700 -0.703 0.000 0.750 488 E HN 0.555 nan 8.360 nan 0.000 0.458 489 Q N 0.347 119.944 119.800 -0.337 0.000 2.096 489 Q HA -0.160 4.178 4.340 -0.004 0.000 0.204 489 Q C 2.449 178.326 176.000 -0.204 0.000 0.982 489 Q CA 1.168 56.778 55.803 -0.321 0.000 0.850 489 Q CB -0.286 28.229 28.738 -0.373 0.000 0.901 489 Q HN 0.231 nan 8.270 nan 0.000 0.422 490 V N 2.103 121.934 119.914 -0.139 0.000 2.343 490 V HA -0.248 3.870 4.120 -0.004 0.000 0.247 490 V C 1.901 177.846 176.094 -0.249 0.000 1.051 490 V CA 1.741 63.975 62.300 -0.110 0.000 1.036 490 V CB -0.586 31.257 31.823 0.033 0.000 0.654 490 V HN 0.337 nan 8.190 nan 0.000 0.451 491 N N 0.009 118.566 118.700 -0.238 0.000 2.120 491 N HA -0.127 4.611 4.740 -0.004 0.000 0.188 491 N C 1.589 176.914 175.510 -0.308 0.000 1.024 491 N CA 1.250 54.121 53.050 -0.297 0.000 0.852 491 N CB -0.446 37.898 38.487 -0.237 0.000 1.003 491 N HN 0.297 nan 8.380 nan 0.000 0.424 492 L N 0.760 121.822 121.223 -0.268 0.000 2.056 492 L HA 0.003 4.340 4.340 -0.004 0.000 0.207 492 L C 2.214 179.045 176.870 -0.065 0.000 1.078 492 L CA 0.852 55.572 54.840 -0.199 0.000 0.749 492 L CB -0.612 41.238 42.059 -0.350 0.000 0.901 492 L HN 0.124 nan 8.230 nan 0.000 0.433 493 L N -0.598 120.585 121.223 -0.067 0.000 2.042 493 L HA -0.279 4.058 4.340 -0.004 0.000 0.210 493 L C 2.627 179.315 176.870 -0.304 0.000 1.076 493 L CA 1.531 56.360 54.840 -0.018 0.000 0.749 493 L CB -0.555 41.556 42.059 0.087 0.000 0.893 493 L HN 0.293 nan 8.230 nan 0.000 0.432 494 K N 0.036 119.986 120.400 -0.750 0.000 2.026 494 K HA -0.185 4.133 4.320 -0.004 0.000 0.208 494 K C 1.946 178.255 176.600 -0.486 0.000 1.048 494 K CA 1.545 57.140 56.287 -1.154 0.000 0.929 494 K CB -0.001 31.778 32.500 -1.202 0.000 0.713 494 K HN 0.248 nan 8.250 nan 0.000 0.439 495 N N 0.893 119.403 118.700 -0.318 0.000 2.244 495 N HA -0.172 4.566 4.740 -0.004 0.000 0.183 495 N C 1.696 177.175 175.510 -0.052 0.000 1.016 495 N CA 1.260 54.213 53.050 -0.162 0.000 0.866 495 N CB -0.155 38.259 38.487 -0.122 0.000 0.980 495 N HN 0.351 nan 8.380 nan 0.000 0.430 496 M N 0.782 120.385 119.600 0.004 0.000 2.059 496 M HA -0.198 4.280 4.480 -0.004 0.000 0.259 496 M C 2.000 178.358 176.300 0.097 0.000 1.072 496 M CA 1.698 57.069 55.300 0.119 0.000 1.117 496 M CB -0.024 32.681 32.600 0.174 0.000 1.320 496 M HN -0.173 nan 8.290 nan 0.000 0.408 497 K N 0.502 120.886 120.400 -0.028 0.000 2.097 497 K HA -0.147 4.170 4.320 -0.004 0.000 0.206 497 K C 1.696 178.171 176.600 -0.209 0.000 1.049 497 K CA 1.784 58.007 56.287 -0.106 0.000 0.933 497 K CB -0.308 32.041 32.500 -0.250 0.000 0.717 497 K HN 0.553 nan 8.250 nan 0.000 0.442 498 Q N -0.628 119.075 119.800 -0.162 0.000 2.515 498 Q HA -0.038 4.299 4.340 -0.004 0.000 0.212 498 Q C -0.513 175.417 176.000 -0.117 0.000 0.970 498 Q CA 0.396 56.089 55.803 -0.184 0.000 0.941 498 Q CB 0.043 28.706 28.738 -0.126 0.000 0.998 498 Q HN 0.417 nan 8.270 nan 0.000 0.518 499 H N -1.276 117.756 119.070 -0.063 0.000 2.839 499 H HA -0.149 4.405 4.556 -0.004 0.000 0.298 499 H C 0.341 175.604 175.328 -0.109 0.000 1.224 499 H CA 0.732 56.742 56.048 -0.063 0.000 1.144 499 H CB -1.970 27.759 29.762 -0.055 0.000 1.372 499 H HN 0.359 nan 8.280 nan 0.000 0.408 500 N N -0.271 118.423 118.700 -0.009 0.000 2.415 500 N HA 0.043 4.781 4.740 -0.004 0.000 0.176 500 N C 1.030 176.408 175.510 -0.221 0.000 1.042 500 N CA 0.333 53.318 53.050 -0.108 0.000 0.902 500 N CB 0.279 38.714 38.487 -0.088 0.000 0.986 500 N HN 0.441 nan 8.380 nan 0.000 0.447 501 M N 0.487 120.017 119.600 -0.117 0.000 2.243 501 M HA 0.040 4.518 4.480 -0.004 0.000 0.341 501 M C -0.039 176.075 176.300 -0.309 0.000 1.130 501 M CA 0.007 55.230 55.300 -0.128 0.000 1.162 501 M CB 0.381 33.065 32.600 0.141 0.000 1.497 501 M HN 0.056 nan 8.290 nan 0.000 0.456 502 H N 1.826 120.731 119.070 -0.275 0.000 2.794 502 H HA 0.265 4.819 4.556 -0.004 0.000 0.256 502 H C -1.325 173.776 175.328 -0.379 0.000 1.637 502 H CA 0.197 56.087 56.048 -0.262 0.000 1.222 502 H CB -0.810 28.823 29.762 -0.216 0.000 1.545 502 H HN 0.244 nan 8.280 nan 0.000 0.518 503 F N -0.118 119.859 119.950 0.045 0.000 2.538 503 F HA 0.231 4.756 4.527 -0.004 0.000 0.325 503 F C 0.531 176.288 175.800 -0.073 0.000 1.066 503 F CA -1.490 56.518 58.000 0.013 0.000 0.946 503 F CB 1.039 40.031 39.000 -0.013 0.000 1.199 503 F HN 0.080 nan 8.300 nan 0.000 0.473 504 D N 1.085 121.569 120.400 0.140 0.000 2.443 504 D HA 0.001 4.639 4.640 -0.004 0.000 0.239 504 D C 0.851 177.065 176.300 -0.143 0.000 1.136 504 D CA 0.458 54.448 54.000 -0.018 0.000 0.879 504 D CB 0.561 41.352 40.800 -0.015 0.000 1.195 504 D HN 0.590 nan 8.370 nan 0.000 0.443 505 N N 1.265 119.820 118.700 -0.242 0.000 2.166 505 N HA -0.142 4.596 4.740 -0.004 0.000 0.186 505 N C 1.313 176.654 175.510 -0.282 0.000 1.019 505 N CA 0.702 53.492 53.050 -0.433 0.000 0.856 505 N CB 0.283 38.462 38.487 -0.513 0.000 0.993 505 N HN 0.292 nan 8.380 nan 0.000 0.426 506 K N 0.759 121.034 120.400 -0.208 0.000 2.097 506 K HA -0.036 4.281 4.320 -0.004 0.000 0.205 506 K C 2.155 178.547 176.600 -0.347 0.000 1.050 506 K CA 1.017 57.184 56.287 -0.200 0.000 0.938 506 K CB -0.072 32.345 32.500 -0.138 0.000 0.718 506 K HN 0.160 nan 8.250 nan 0.000 0.442 507 A N 1.595 124.140 122.820 -0.459 0.000 1.902 507 A HA -0.144 4.173 4.320 -0.004 0.000 0.217 507 A C 2.120 179.323 177.584 -0.636 0.000 1.181 507 A CA 1.250 52.749 52.037 -0.898 0.000 0.623 507 A CB -0.558 18.041 19.000 -0.669 0.000 0.818 507 A HN 0.160 nan 8.150 nan 0.000 0.443 508 I N -0.102 120.259 120.570 -0.349 0.000 2.226 508 I HA -0.240 3.927 4.170 -0.004 0.000 0.245 508 I C 2.429 178.451 176.117 -0.157 0.000 1.100 508 I CA 1.352 62.529 61.300 -0.206 0.000 1.374 508 I CB -0.333 37.620 38.000 -0.078 0.000 1.057 508 I HN 0.351 nan 8.210 nan 0.000 0.413 509 E N 0.865 120.974 120.200 -0.150 0.000 2.077 509 E HA -0.193 4.155 4.350 -0.004 0.000 0.193 509 E C 2.113 178.637 176.600 -0.127 0.000 0.989 509 E CA 0.926 57.276 56.400 -0.083 0.000 0.800 509 E CB -0.231 29.433 29.700 -0.061 0.000 0.746 509 E HN 0.399 nan 8.360 nan 0.000 0.452 510 K N 0.805 121.068 120.400 -0.230 0.000 2.057 510 K HA -0.071 4.246 4.320 -0.004 0.000 0.207 510 K C 2.349 178.865 176.600 -0.140 0.000 1.049 510 K CA 0.606 56.776 56.287 -0.195 0.000 0.931 510 K CB -0.772 31.535 32.500 -0.321 0.000 0.714 510 K HN 0.040 nan 8.250 nan 0.000 0.440 511 V N 1.580 121.374 119.914 -0.200 0.000 2.358 511 V HA -0.228 3.890 4.120 -0.004 0.000 0.246 511 V C 2.527 178.534 176.094 -0.145 0.000 1.047 511 V CA 1.970 64.181 62.300 -0.149 0.000 1.035 511 V CB -0.446 31.250 31.823 -0.212 0.000 0.658 511 V HN 0.449 nan 8.190 nan 0.000 0.452 512 E N 0.764 120.901 120.200 -0.105 0.000 2.070 512 E HA -0.303 4.045 4.350 -0.004 0.000 0.197 512 E C 1.993 178.535 176.600 -0.096 0.000 1.004 512 E CA 2.203 58.566 56.400 -0.061 0.000 0.805 512 E CB -0.313 29.415 29.700 0.046 0.000 0.744 512 E HN 0.757 nan 8.360 nan 0.000 0.451 513 N N -0.067 118.585 118.700 -0.080 0.000 2.094 513 N HA -0.197 4.540 4.740 -0.004 0.000 0.191 513 N C 2.059 177.502 175.510 -0.111 0.000 1.023 513 N CA 1.464 54.466 53.050 -0.080 0.000 0.857 513 N CB -0.205 38.245 38.487 -0.062 0.000 1.013 513 N HN 0.243 nan 8.380 nan 0.000 0.426 514 S N 1.304 116.932 115.700 -0.120 0.000 2.419 514 S HA -0.134 4.334 4.470 -0.004 0.000 0.233 514 S C 1.706 176.188 174.600 -0.196 0.000 1.016 514 S CA 0.932 59.043 58.200 -0.149 0.000 0.974 514 S CB -0.366 62.755 63.200 -0.131 0.000 0.786 514 S HN 0.444 nan 8.310 nan 0.000 0.492 515 M N 0.111 119.585 119.600 -0.210 0.000 2.475 515 M HA 0.383 4.860 4.480 -0.004 0.000 0.283 515 M C -0.566 175.575 176.300 -0.265 0.000 1.165 515 M CA -0.281 54.867 55.300 -0.254 0.000 0.976 515 M CB 0.063 32.485 32.600 -0.297 0.000 1.428 515 M HN -0.152 nan 8.290 nan 0.000 0.495 516 T N 2.223 116.651 114.554 -0.209 0.000 2.752 516 T HA 0.333 4.680 4.350 -0.004 0.000 0.295 516 T C 1.163 175.757 174.700 -0.176 0.000 0.923 516 T CA -0.127 61.863 62.100 -0.184 0.000 1.112 516 T CB 0.996 69.798 68.868 -0.110 0.000 0.884 516 T HN 0.410 nan 8.240 nan 0.000 0.525 517 L N 1.784 122.870 121.223 -0.229 0.000 2.298 517 L HA 0.331 4.668 4.340 -0.004 0.000 0.209 517 L C 0.905 177.761 176.870 -0.023 0.000 1.084 517 L CA 0.459 55.184 54.840 -0.192 0.000 0.816 517 L CB 0.043 41.853 42.059 -0.415 0.000 0.967 517 L HN 0.349 nan 8.230 nan 0.000 0.460 518 K N 0.301 120.744 120.400 0.072 0.000 2.550 518 K HA 0.327 4.644 4.320 -0.004 0.000 0.252 518 K C -1.373 175.284 176.600 0.096 0.000 0.943 518 K CA -0.361 56.017 56.287 0.151 0.000 0.806 518 K CB 1.697 34.407 32.500 0.351 0.000 1.289 518 K HN -0.223 nan 8.250 nan 0.000 0.435 519 Q N 3.238 123.033 119.800 -0.009 0.000 2.341 519 Q HA 0.491 4.828 4.340 -0.004 0.000 0.268 519 Q C -1.336 174.577 176.000 -0.146 0.000 1.013 519 Q CA -0.258 55.511 55.803 -0.056 0.000 0.798 519 Q CB 1.127 29.846 28.738 -0.032 0.000 1.253 519 Q HN 0.543 nan 8.270 nan 0.000 0.457 520 K N 2.517 122.751 120.400 -0.277 0.000 2.395 520 K HA 0.238 4.555 4.320 -0.004 0.000 0.245 520 K C -0.095 176.385 176.600 -0.200 0.000 1.017 520 K CA -0.867 55.237 56.287 -0.304 0.000 0.852 520 K CB 1.402 33.557 32.500 -0.574 0.000 1.311 520 K HN 0.578 nan 8.250 nan 0.000 0.452 521 D N 0.445 120.764 120.400 -0.134 0.000 2.149 521 D HA -0.206 4.431 4.640 -0.004 0.000 0.194 521 D C 1.597 177.865 176.300 -0.053 0.000 1.001 521 D CA 2.029 55.986 54.000 -0.071 0.000 0.849 521 D CB 0.197 40.969 40.800 -0.047 0.000 0.939 521 D HN 0.575 nan 8.370 nan 0.000 0.449 522 T N -2.597 111.908 114.554 -0.082 0.000 3.014 522 T HA 0.049 4.396 4.350 -0.004 0.000 0.263 522 T C -0.106 174.687 174.700 0.154 0.000 1.078 522 T CA 0.760 62.880 62.100 0.033 0.000 1.135 522 T CB -0.121 68.799 68.868 0.086 0.000 0.895 522 T HN 0.346 nan 8.240 nan 0.000 0.480 523 Y N -1.287 119.043 120.300 0.050 0.000 2.624 523 Y HA 0.674 5.221 4.550 -0.004 0.000 0.334 523 Y C -1.114 174.843 175.900 0.094 0.000 1.155 523 Y CA -1.907 56.240 58.100 0.079 0.000 1.046 523 Y CB 0.987 39.496 38.460 0.082 0.000 1.316 523 Y HN -0.211 nan 8.280 nan 0.000 0.457 524 K N 2.196 122.808 120.400 0.354 0.000 2.274 524 K HA 0.393 4.710 4.320 -0.004 0.000 0.262 524 K C -2.228 174.634 176.600 0.436 0.000 0.961 524 K CA -0.805 55.653 56.287 0.285 0.000 0.833 524 K CB 1.302 33.907 32.500 0.175 0.000 1.102 524 K HN 0.816 nan 8.250 nan 0.000 0.436 525 Y N 4.437 124.896 120.300 0.265 0.000 2.334 525 Y HA 0.403 4.951 4.550 -0.004 0.000 0.336 525 Y C -1.543 174.380 175.900 0.038 0.000 0.960 525 Y CA -0.874 57.350 58.100 0.207 0.000 1.164 525 Y CB 1.028 39.676 38.460 0.314 0.000 1.155 525 Y HN 0.213 nan 8.280 nan 0.000 0.478 526 V N 5.678 125.438 119.914 -0.258 0.000 2.604 526 V HA 0.961 5.078 4.120 -0.004 0.000 0.305 526 V C 0.020 175.767 176.094 -0.578 0.000 1.043 526 V CA -0.163 61.803 62.300 -0.556 0.000 0.888 526 V CB 1.568 32.790 31.823 -1.001 0.000 0.995 526 V HN 1.030 nan 8.190 nan 0.000 0.429 527 G N 2.974 111.465 108.800 -0.516 0.000 2.601 527 G HA2 0.659 4.616 3.960 -0.004 0.000 0.291 527 G HA3 0.659 4.616 3.960 -0.004 0.000 0.291 527 G C -2.025 172.645 174.900 -0.382 0.000 1.456 527 G CA -0.733 44.010 45.100 -0.597 0.000 0.804 527 G HN 0.648 nan 8.290 nan 0.000 0.499 528 K N 0.173 120.304 120.400 -0.448 0.000 2.535 528 K HA 0.697 5.014 4.320 -0.004 0.000 0.251 528 K C 0.126 176.771 176.600 0.076 0.000 0.942 528 K CA -0.363 55.835 56.287 -0.148 0.000 0.798 528 K CB 1.565 33.919 32.500 -0.243 0.000 1.267 528 K HN 0.893 nan 8.250 nan 0.000 0.434 529 T N -0.094 114.615 114.554 0.259 0.000 2.899 529 T HA 0.831 5.179 4.350 -0.004 0.000 0.284 529 T C 0.367 175.205 174.700 0.229 0.000 1.004 529 T CA -0.566 61.745 62.100 0.352 0.000 1.043 529 T CB 1.543 70.560 68.868 0.249 0.000 1.013 529 T HN 0.608 nan 8.240 nan 0.000 0.518 530 G N -0.026 108.966 108.800 0.320 0.000 2.696 530 G HA2 0.606 4.563 3.960 -0.004 0.000 0.295 530 G HA3 0.606 4.563 3.960 -0.004 0.000 0.295 530 G C -1.294 173.781 174.900 0.292 0.000 1.398 530 G CA -0.802 44.484 45.100 0.311 0.000 0.920 530 G HN 0.845 nan 8.290 nan 0.000 0.492 531 T N -0.263 114.432 114.554 0.234 0.000 2.952 531 T HA 0.700 5.047 4.350 -0.004 0.000 0.305 531 T C -0.066 174.747 174.700 0.188 0.000 1.064 531 T CA -0.354 61.847 62.100 0.169 0.000 1.008 531 T CB 2.008 70.947 68.868 0.117 0.000 1.078 531 T HN 0.977 nan 8.240 nan 0.000 0.459 532 G N 1.867 110.760 108.800 0.155 0.000 2.470 532 G HA2 0.719 4.677 3.960 -0.004 0.000 0.320 532 G HA3 0.719 4.677 3.960 -0.004 0.000 0.320 532 G C -0.962 174.005 174.900 0.111 0.000 1.245 532 G CA -0.551 44.642 45.100 0.154 0.000 0.935 532 G HN 0.716 nan 8.290 nan 0.000 0.476 533 I N 1.629 122.262 120.570 0.105 0.000 2.404 533 I HA 0.496 4.664 4.170 -0.004 0.000 0.293 533 I C -0.502 175.640 176.117 0.041 0.000 0.992 533 I CA -1.046 60.301 61.300 0.078 0.000 1.149 533 I CB 2.194 40.250 38.000 0.092 0.000 1.315 533 I HN 0.244 nan 8.210 nan 0.000 0.446 534 V N 6.890 126.817 119.914 0.021 0.000 2.638 534 V HA 0.435 4.553 4.120 -0.004 0.000 0.306 534 V C 0.041 176.102 176.094 -0.055 0.000 1.052 534 V CA -0.360 61.931 62.300 -0.014 0.000 0.885 534 V CB 1.675 33.512 31.823 0.024 0.000 0.999 534 V HN 0.929 nan 8.190 nan 0.000 0.424 535 N N 5.390 123.993 118.700 -0.162 0.000 2.735 535 N HA -0.203 4.534 4.740 -0.004 0.000 0.248 535 N C 0.404 175.832 175.510 -0.137 0.000 1.083 535 N CA 1.560 54.500 53.050 -0.184 0.000 0.703 535 N CB -1.456 37.029 38.487 -0.003 0.000 1.005 535 N HN 1.120 nan 8.380 nan 0.000 0.550 536 H N -3.702 115.405 119.070 0.061 0.000 3.080 536 H HA -0.198 4.356 4.556 -0.004 0.000 0.254 536 H C -0.401 174.965 175.328 0.063 0.000 1.179 536 H CA 1.586 57.671 56.048 0.062 0.000 1.144 536 H CB -1.761 28.031 29.762 0.050 0.000 1.261 536 H HN 0.602 nan 8.280 nan 0.000 0.333 537 K N 1.122 121.583 120.400 0.102 0.000 2.316 537 K HA 0.395 4.712 4.320 -0.004 0.000 0.251 537 K C 0.085 176.736 176.600 0.086 0.000 0.934 537 K CA -0.617 55.729 56.287 0.098 0.000 0.802 537 K CB 1.995 34.545 32.500 0.084 0.000 1.171 537 K HN 0.114 nan 8.250 nan 0.000 0.426 538 E N 1.356 121.612 120.200 0.093 0.000 2.003 538 E HA 0.111 4.459 4.350 -0.004 0.000 0.279 538 E C 0.032 176.677 176.600 0.074 0.000 1.132 538 E CA -0.217 56.233 56.400 0.083 0.000 0.888 538 E CB 0.847 30.598 29.700 0.084 0.000 1.056 538 E HN 0.671 nan 8.360 nan 0.000 0.399 539 A N 4.295 127.148 122.820 0.055 0.000 2.431 539 A HA 0.087 4.405 4.320 -0.004 0.000 0.239 539 A C 0.483 178.051 177.584 -0.026 0.000 1.230 539 A CA -0.150 51.913 52.037 0.044 0.000 0.928 539 A CB 0.304 19.341 19.000 0.062 0.000 1.006 539 A HN 0.449 nan 8.150 nan 0.000 0.520 540 N N -0.271 118.392 118.700 -0.063 0.000 2.572 540 N HA 0.438 5.176 4.740 -0.004 0.000 0.287 540 N C -0.858 174.526 175.510 -0.211 0.000 1.136 540 N CA 0.359 53.312 53.050 -0.162 0.000 0.900 540 N CB 1.231 39.744 38.487 0.043 0.000 1.484 540 N HN 0.141 nan 8.380 nan 0.000 0.526 541 G N 1.698 110.195 108.800 -0.505 0.000 2.513 541 G HA2 0.641 4.599 3.960 -0.004 0.000 0.317 541 G HA3 0.641 4.599 3.960 -0.004 0.000 0.317 541 G C -1.531 173.160 174.900 -0.348 0.000 1.277 541 G CA -0.526 44.389 45.100 -0.308 0.000 0.955 541 G HN 0.399 nan 8.290 nan 0.000 0.484 542 W N 0.781 122.126 121.300 0.075 0.000 2.844 542 W HA 0.686 5.345 4.660 -0.003 0.000 0.340 542 W C -1.259 175.434 176.519 0.291 0.000 1.093 542 W CA -0.949 56.513 57.345 0.195 0.000 1.212 542 W CB 2.912 32.505 29.460 0.221 0.000 1.422 542 W HN 0.409 nan 8.180 nan 0.000 0.515 543 F N 4.202 124.448 119.950 0.494 0.000 2.607 543 F HA 0.607 5.132 4.527 -0.004 0.000 0.322 543 F C -1.222 174.858 175.800 0.466 0.000 1.176 543 F CA -1.198 57.036 58.000 0.391 0.000 0.977 543 F CB 0.712 39.909 39.000 0.329 0.000 1.242 543 F HN 0.133 nan 8.300 nan 0.000 0.465 544 V N 3.431 123.141 119.914 -0.340 0.000 2.876 544 V HA 1.114 5.232 4.120 -0.004 0.000 0.312 544 V C -0.406 175.133 176.094 -0.925 0.000 1.085 544 V CA 0.118 62.150 62.300 -0.446 0.000 0.945 544 V CB 1.080 32.740 31.823 -0.270 0.000 1.017 544 V HN 1.385 nan 8.190 nan 0.000 0.428 545 G N 2.325 110.302 108.800 -1.371 0.000 2.392 545 G HA2 0.596 4.553 3.960 -0.004 0.000 0.260 545 G HA3 0.596 4.553 3.960 -0.004 0.000 0.260 545 G C -1.596 172.667 174.900 -1.062 0.000 1.226 545 G CA 0.081 44.504 45.100 -1.128 0.000 0.913 545 G HN 2.155 nan 8.290 nan 0.000 0.483 546 Y N -2.389 117.650 120.300 -0.435 0.000 2.624 546 Y HA 0.741 5.288 4.550 -0.004 0.000 0.334 546 Y C -1.088 174.999 175.900 0.312 0.000 1.155 546 Y CA -1.579 56.483 58.100 -0.064 0.000 1.046 546 Y CB 1.443 39.740 38.460 -0.272 0.000 1.316 546 Y HN 0.554 nan 8.280 nan 0.000 0.457 547 V N 1.982 122.212 119.914 0.527 0.000 2.350 547 V HA 0.317 4.435 4.120 -0.004 0.000 0.285 547 V C -0.488 175.828 176.094 0.370 0.000 1.014 547 V CA -0.663 61.888 62.300 0.418 0.000 0.831 547 V CB 1.207 33.166 31.823 0.226 0.000 1.000 547 V HN 0.821 nan 8.190 nan 0.000 0.433 548 E N 3.753 124.163 120.200 0.350 0.000 2.130 548 E HA 0.443 4.791 4.350 -0.004 0.000 0.284 548 E C 0.244 176.988 176.600 0.240 0.000 1.018 548 E CA -0.310 56.223 56.400 0.222 0.000 0.817 548 E CB 1.100 30.922 29.700 0.203 0.000 1.078 548 E HN 0.859 nan 8.360 nan 0.000 0.396 549 T N 1.248 115.925 114.554 0.205 0.000 2.893 549 T HA 0.305 4.653 4.350 -0.004 0.000 0.281 549 T C 0.970 175.744 174.700 0.123 0.000 1.027 549 T CA -0.689 61.538 62.100 0.212 0.000 0.953 549 T CB 0.883 69.905 68.868 0.257 0.000 1.434 549 T HN 0.393 nan 8.240 nan 0.000 0.597 550 K N 0.630 121.094 120.400 0.107 0.000 2.486 550 K HA 0.019 4.337 4.320 -0.004 0.000 0.194 550 K C 0.349 176.973 176.600 0.039 0.000 1.033 550 K CA 1.174 57.499 56.287 0.062 0.000 1.004 550 K CB -0.048 32.485 32.500 0.054 0.000 0.798 550 K HN 0.748 nan 8.250 nan 0.000 0.495 551 D N -1.971 118.454 120.400 0.041 0.000 2.497 551 D HA 0.074 4.711 4.640 -0.004 0.000 0.256 551 D C -0.131 176.146 176.300 -0.040 0.000 1.273 551 D CA -0.323 53.682 54.000 0.008 0.000 0.812 551 D CB 0.142 40.956 40.800 0.023 0.000 1.190 551 D HN -0.154 nan 8.370 nan 0.000 0.524 552 N N -1.143 117.515 118.700 -0.071 0.000 3.116 552 N HA 0.494 5.232 4.740 -0.004 0.000 0.244 552 N C -1.849 173.467 175.510 -0.323 0.000 1.485 552 N CA -0.141 52.756 53.050 -0.256 0.000 0.884 552 N CB 1.829 40.078 38.487 -0.397 0.000 1.415 552 N HN -0.088 nan 8.380 nan 0.000 0.524 553 T N 1.201 115.423 114.554 -0.553 0.000 2.916 553 T HA 0.488 4.836 4.350 -0.004 0.000 0.298 553 T C -1.428 172.802 174.700 -0.784 0.000 1.031 553 T CA -0.257 61.514 62.100 -0.548 0.000 0.993 553 T CB 0.769 69.269 68.868 -0.613 0.000 1.045 553 T HN 0.295 nan 8.240 nan 0.000 0.454 554 Y N 1.829 121.991 120.300 -0.230 0.000 2.388 554 Y HA 0.494 5.042 4.550 -0.004 0.000 0.328 554 Y C -0.467 175.450 175.900 0.028 0.000 0.963 554 Y CA -1.118 56.958 58.100 -0.040 0.000 1.240 554 Y CB 0.599 39.110 38.460 0.086 0.000 1.118 554 Y HN 0.582 nan 8.280 nan 0.000 0.484 555 Y N 4.025 124.499 120.300 0.291 0.000 2.301 555 Y HA 0.515 5.062 4.550 -0.004 0.000 0.325 555 Y C -0.146 175.868 175.900 0.190 0.000 1.203 555 Y CA -1.001 57.206 58.100 0.177 0.000 1.255 555 Y CB 0.807 39.306 38.460 0.064 0.000 1.232 555 Y HN 0.484 nan 8.280 nan 0.000 0.501 556 F N -0.576 119.520 119.950 0.244 0.000 2.645 556 F HA 0.950 5.475 4.527 -0.004 0.000 0.310 556 F C -1.383 174.434 175.800 0.029 0.000 1.102 556 F CA -1.845 56.171 58.000 0.027 0.000 0.952 556 F CB 1.267 40.313 39.000 0.077 0.000 1.326 556 F HN 0.509 nan 8.300 nan 0.000 0.456 557 A N 1.183 124.109 122.820 0.176 0.000 2.459 557 A HA 0.748 5.065 4.320 -0.004 0.000 0.296 557 A C -1.305 176.562 177.584 0.472 0.000 1.039 557 A CA -0.689 51.535 52.037 0.311 0.000 0.698 557 A CB 1.481 20.620 19.000 0.232 0.000 1.261 557 A HN 0.839 nan 8.150 nan 0.000 0.405 558 T N 2.687 117.649 114.554 0.681 0.000 2.792 558 T HA 0.512 4.859 4.350 -0.004 0.000 0.280 558 T C -0.767 174.251 174.700 0.529 0.000 0.990 558 T CA -0.184 62.325 62.100 0.682 0.000 0.960 558 T CB 0.620 69.918 68.868 0.717 0.000 0.939 558 T HN 0.659 nan 8.240 nan 0.000 0.439 559 H N 3.451 122.648 119.070 0.211 0.000 2.572 559 H HA 0.593 5.147 4.556 -0.004 0.000 0.359 559 H C -1.452 173.776 175.328 -0.166 0.000 1.134 559 H CA -0.808 55.077 56.048 -0.271 0.000 1.187 559 H CB 1.117 30.480 29.762 -0.665 0.000 1.597 559 H HN 0.440 nan 8.280 nan 0.000 0.524 560 L N 4.727 125.239 121.223 -1.185 0.000 2.356 560 L HA 0.402 4.739 4.340 -0.004 0.000 0.277 560 L C -0.243 176.059 176.870 -0.946 0.000 0.996 560 L CA -0.675 53.689 54.840 -0.793 0.000 0.822 560 L CB 2.139 43.680 42.059 -0.864 0.000 1.256 560 L HN 0.407 nan 8.230 nan 0.000 0.413 561 K N 2.144 122.333 120.400 -0.352 0.000 2.292 561 K HA 0.839 5.157 4.320 -0.004 0.000 0.257 561 K C -0.622 176.067 176.600 0.148 0.000 0.940 561 K CA -0.372 55.826 56.287 -0.149 0.000 0.811 561 K CB 2.194 34.647 32.500 -0.079 0.000 1.120 561 K HN 0.782 nan 8.250 nan 0.000 0.428 562 G N 1.557 110.460 108.800 0.171 0.000 2.550 562 G HA2 0.053 4.010 3.960 -0.004 0.000 0.293 562 G HA3 0.053 4.010 3.960 -0.004 0.000 0.293 562 G C -0.335 174.637 174.900 0.121 0.000 1.402 562 G CA -0.522 44.700 45.100 0.202 0.000 0.784 562 G HN 0.687 nan 8.290 nan 0.000 0.482 563 E N -1.093 119.151 120.200 0.074 0.000 2.072 563 E HA -0.048 4.299 4.350 -0.004 0.000 0.191 563 E C -0.057 176.589 176.600 0.075 0.000 0.985 563 E CA 1.305 57.741 56.400 0.060 0.000 0.801 563 E CB 0.210 29.930 29.700 0.033 0.000 0.750 563 E HN 0.355 nan 8.360 nan 0.000 0.452 564 D N -2.439 118.016 120.400 0.090 0.000 2.643 564 D HA 0.176 4.813 4.640 -0.004 0.000 0.283 564 D C -0.841 175.572 176.300 0.189 0.000 1.242 564 D CA -0.237 53.829 54.000 0.111 0.000 0.863 564 D CB 0.706 41.552 40.800 0.077 0.000 1.382 564 D HN 0.111 nan 8.370 nan 0.000 0.444 565 N N -1.094 117.714 118.700 0.181 0.000 2.863 565 N HA -0.211 4.526 4.740 -0.004 0.000 0.245 565 N C -0.514 175.174 175.510 0.297 0.000 1.001 565 N CA 0.839 54.033 53.050 0.239 0.000 0.901 565 N CB -0.842 37.803 38.487 0.263 0.000 1.124 565 N HN 0.339 nan 8.380 nan 0.000 0.582 566 A N 0.997 123.954 122.820 0.229 0.000 2.666 566 A HA 0.474 4.792 4.320 -0.004 0.000 0.312 566 A C 0.271 177.773 177.584 -0.136 0.000 1.471 566 A CA -0.102 51.870 52.037 -0.108 0.000 1.134 566 A CB -0.244 18.714 19.000 -0.069 0.000 1.129 566 A HN 0.472 nan 8.150 nan 0.000 0.539 567 N N 0.155 118.765 118.700 -0.150 0.000 2.509 567 N HA 0.552 5.290 4.740 -0.004 0.000 0.280 567 N C 0.976 176.450 175.510 -0.060 0.000 1.306 567 N CA -0.191 52.825 53.050 -0.057 0.000 0.782 567 N CB 0.693 39.185 38.487 0.008 0.000 1.493 567 N HN 0.056 nan 8.380 nan 0.000 0.498 568 G N -0.333 108.487 108.800 0.033 0.000 2.450 568 G HA2 -0.253 3.704 3.960 -0.004 0.000 0.220 568 G HA3 -0.253 3.704 3.960 -0.004 0.000 0.220 568 G C 0.810 175.719 174.900 0.015 0.000 1.130 568 G CA 0.832 45.993 45.100 0.102 0.000 0.760 568 G HN 0.650 nan 8.290 nan 0.000 0.557 569 E N 0.299 120.484 120.200 -0.025 0.000 2.051 569 E HA -0.035 4.313 4.350 -0.004 0.000 0.192 569 E C 2.305 178.833 176.600 -0.119 0.000 0.991 569 E CA 1.208 57.563 56.400 -0.075 0.000 0.799 569 E CB -0.147 29.531 29.700 -0.036 0.000 0.748 569 E HN 0.380 nan 8.360 nan 0.000 0.449 570 K N 0.631 120.966 120.400 -0.108 0.000 2.097 570 K HA 0.041 4.358 4.320 -0.004 0.000 0.205 570 K C 1.868 178.348 176.600 -0.200 0.000 1.050 570 K CA 1.278 57.479 56.287 -0.144 0.000 0.938 570 K CB -0.448 31.957 32.500 -0.159 0.000 0.718 570 K HN 0.103 nan 8.250 nan 0.000 0.442 571 A N 0.648 123.365 122.820 -0.172 0.000 1.940 571 A HA -0.249 4.069 4.320 -0.004 0.000 0.219 571 A C 2.202 179.761 177.584 -0.042 0.000 1.176 571 A CA 1.931 53.931 52.037 -0.063 0.000 0.631 571 A CB -0.678 18.379 19.000 0.095 0.000 0.814 571 A HN 0.597 nan 8.150 nan 0.000 0.446 572 Q N -0.815 118.831 119.800 -0.257 0.000 2.079 572 Q HA -0.235 4.103 4.340 -0.004 0.000 0.200 572 Q C 2.297 178.019 176.000 -0.462 0.000 0.974 572 Q CA 1.636 56.955 55.803 -0.807 0.000 0.840 572 Q CB -0.206 27.863 28.738 -1.116 0.000 0.898 572 Q HN 0.808 nan 8.270 nan 0.000 0.430 573 Q N 0.231 119.851 119.800 -0.300 0.000 2.061 573 Q HA -0.199 4.138 4.340 -0.004 0.000 0.204 573 Q C 2.038 177.891 176.000 -0.245 0.000 0.984 573 Q CA 1.749 57.417 55.803 -0.225 0.000 0.846 573 Q CB -0.144 28.501 28.738 -0.155 0.000 0.902 573 Q HN 0.531 nan 8.270 nan 0.000 0.421 574 I N 0.397 120.811 120.570 -0.260 0.000 2.179 574 I HA -0.274 3.894 4.170 -0.004 0.000 0.242 574 I C 2.435 178.303 176.117 -0.415 0.000 1.088 574 I CA 1.130 62.213 61.300 -0.362 0.000 1.357 574 I CB -0.187 37.528 38.000 -0.476 0.000 1.051 574 I HN 0.162 nan 8.210 nan 0.000 0.409 575 S N 0.291 115.855 115.700 -0.227 0.000 2.370 575 S HA -0.231 4.236 4.470 -0.004 0.000 0.226 575 S C 1.857 176.240 174.600 -0.360 0.000 1.033 575 S CA 1.485 59.584 58.200 -0.169 0.000 1.011 575 S CB -0.358 62.975 63.200 0.221 0.000 0.852 575 S HN 0.483 nan 8.310 nan 0.000 0.457 576 E N 0.765 120.774 120.200 -0.317 0.000 2.106 576 E HA -0.084 4.264 4.350 -0.004 0.000 0.192 576 E C 2.388 178.761 176.600 -0.378 0.000 0.984 576 E CA 0.644 56.840 56.400 -0.341 0.000 0.806 576 E CB -0.107 29.442 29.700 -0.252 0.000 0.750 576 E HN 0.394 nan 8.360 nan 0.000 0.458 577 R N 0.450 120.712 120.500 -0.397 0.000 2.091 577 R HA -0.122 4.216 4.340 -0.004 0.000 0.238 577 R C 2.381 178.302 176.300 -0.632 0.000 1.136 577 R CA 1.188 57.033 56.100 -0.426 0.000 0.959 577 R CB -0.294 29.795 30.300 -0.353 0.000 0.856 577 R HN 0.195 nan 8.270 nan 0.000 0.437 578 I N 0.684 120.734 120.570 -0.867 0.000 2.202 578 I HA -0.272 3.895 4.170 -0.004 0.000 0.242 578 I C 2.173 177.947 176.117 -0.572 0.000 1.091 578 I CA 1.240 61.997 61.300 -0.904 0.000 1.368 578 I CB -0.193 37.110 38.000 -1.162 0.000 1.058 578 I HN 0.127 nan 8.210 nan 0.000 0.410 579 L N 0.349 121.262 121.223 -0.516 0.000 2.131 579 L HA -0.199 4.139 4.340 -0.004 0.000 0.210 579 L C 2.489 179.132 176.870 -0.378 0.000 1.092 579 L CA 1.391 55.980 54.840 -0.419 0.000 0.759 579 L CB -0.512 41.253 42.059 -0.491 0.000 0.903 579 L HN 0.172 nan 8.230 nan 0.000 0.435 580 K N -0.272 119.913 120.400 -0.358 0.000 2.057 580 K HA -0.194 4.124 4.320 -0.004 0.000 0.206 580 K C 2.083 178.556 176.600 -0.211 0.000 1.050 580 K CA 1.065 57.189 56.287 -0.271 0.000 0.935 580 K CB -0.099 32.264 32.500 -0.228 0.000 0.715 580 K HN 0.246 nan 8.250 nan 0.000 0.439 581 E N 0.924 120.996 120.200 -0.214 0.000 2.110 581 E HA -0.170 4.178 4.350 -0.004 0.000 0.193 581 E C 1.678 178.198 176.600 -0.134 0.000 0.988 581 E CA 1.079 57.397 56.400 -0.136 0.000 0.804 581 E CB 0.082 29.720 29.700 -0.103 0.000 0.745 581 E HN 0.303 nan 8.360 nan 0.000 0.458 582 M N -0.052 119.436 119.600 -0.187 0.000 2.618 582 M HA -0.005 4.472 4.480 -0.004 0.000 0.240 582 M C -0.271 175.910 176.300 -0.199 0.000 1.123 582 M CA 0.625 55.822 55.300 -0.172 0.000 1.060 582 M CB 0.165 32.650 32.600 -0.192 0.000 1.535 582 M HN 0.002 nan 8.290 nan 0.000 0.507 583 E N -0.298 119.782 120.200 -0.201 0.000 2.513 583 E HA -0.235 4.112 4.350 -0.004 0.000 0.257 583 E C 0.504 176.952 176.600 -0.253 0.000 1.098 583 E CA 0.109 56.396 56.400 -0.188 0.000 0.752 583 E CB -2.161 27.465 29.700 -0.123 0.000 1.324 583 E HN 0.571 nan 8.360 nan 0.000 0.403 584 L N -0.333 120.678 121.223 -0.354 0.000 2.354 584 L HA 0.263 4.601 4.340 -0.004 0.000 0.212 584 L C 1.496 178.012 176.870 -0.589 0.000 1.091 584 L CA 0.692 55.257 54.840 -0.459 0.000 0.828 584 L CB -0.008 41.729 42.059 -0.536 0.000 0.973 584 L HN 0.272 nan 8.230 nan 0.000 0.461 585 I N 0.000 120.214 120.570 -0.593 0.000 2.984 585 I HA 0.000 4.167 4.170 -0.004 0.000 0.288 585 I CA 0.000 60.833 61.300 -0.779 0.000 1.566 585 I CB 0.000 37.457 38.000 -0.905 0.000 1.214 585 I HN 0.000 nan 8.210 nan 0.000 0.494