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 2nrz_1_B DATA FIRST_RESID 341 DATA SEQUENCE GLRKEALEEL MKLLNMKDFP YRIEGIDISH LQGKYTVASL VVFEDGFPKK DATA SEQUENCE GDYRRYKIEQ DHPDDYESIR TVVKRRYSKH PLPNLLFVDG GIGQVNAAIE DATA SEQUENCE ALKEIGKDCP VVGLAKKEET VVFENREIHL PHDHPVLRLL VQIRDETHRF DATA SEQUENCE AVSYHRXXXX XESLRSVLDN VPGIGPIRKK KLIEHFGSLE NIRSASLEEI DATA SEQUENCE ARVIGSTEIA RRVLDILG 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 341 G HA2 0.000 nan 3.960 nan 0.000 0.244 341 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 341 G C 0.000 174.696 174.900 -0.341 0.000 0.946 341 G CA 0.000 44.830 45.100 -0.450 0.000 0.502 342 L N 3.181 124.167 121.223 -0.396 0.000 2.477 342 L HA 0.305 4.645 4.340 -0.000 0.000 0.272 342 L C 0.976 177.725 176.870 -0.201 0.000 1.157 342 L CA -0.505 54.173 54.840 -0.270 0.000 0.889 342 L CB 0.392 42.272 42.059 -0.299 0.000 1.158 342 L HN 0.334 nan 8.230 nan 0.000 0.473 343 R N 3.080 123.505 120.500 -0.126 0.000 2.442 343 R HA 0.004 4.343 4.340 -0.000 0.000 0.291 343 R C 1.064 177.357 176.300 -0.011 0.000 1.069 343 R CA -0.213 55.850 56.100 -0.060 0.000 1.022 343 R CB 0.899 31.170 30.300 -0.048 0.000 0.976 343 R HN 0.577 nan 8.270 nan 0.000 0.443 344 K N 2.722 123.148 120.400 0.043 0.000 2.059 344 K HA -0.261 4.058 4.320 -0.000 0.000 0.212 344 K C 0.976 177.651 176.600 0.125 0.000 1.050 344 K CA 2.065 58.434 56.287 0.136 0.000 0.927 344 K CB 0.207 32.764 32.500 0.094 0.000 0.714 344 K HN 0.449 nan 8.250 nan 0.000 0.447 345 E N 0.038 120.271 120.200 0.054 0.000 2.110 345 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 345 E C 1.817 178.428 176.600 0.017 0.000 0.988 345 E CA 1.357 57.778 56.400 0.036 0.000 0.804 345 E CB -0.201 29.502 29.700 0.005 0.000 0.745 345 E HN 0.459 nan 8.360 nan 0.000 0.458 346 A N 0.421 123.235 122.820 -0.011 0.000 1.930 346 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 346 A C 2.158 179.709 177.584 -0.054 0.000 1.175 346 A CA 0.985 53.000 52.037 -0.037 0.000 0.627 346 A CB -0.577 18.386 19.000 -0.063 0.000 0.815 346 A HN 0.189 nan 8.150 nan 0.000 0.443 347 L N -0.752 120.437 121.223 -0.055 0.000 2.056 347 L HA -0.194 4.145 4.340 -0.000 0.000 0.207 347 L C 2.580 179.381 176.870 -0.115 0.000 1.078 347 L CA 1.573 56.322 54.840 -0.153 0.000 0.749 347 L CB -0.488 41.449 42.059 -0.204 0.000 0.901 347 L HN 0.460 nan 8.230 nan 0.000 0.433 348 E N -0.084 120.154 120.200 0.064 0.000 2.077 348 E HA -0.230 4.119 4.350 -0.000 0.000 0.193 348 E C 2.074 178.685 176.600 0.019 0.000 0.989 348 E CA 1.264 57.722 56.400 0.098 0.000 0.800 348 E CB -0.032 29.755 29.700 0.145 0.000 0.746 348 E HN 0.524 nan 8.360 nan 0.000 0.452 349 E N 0.583 120.786 120.200 0.005 0.000 2.110 349 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 349 E C 2.195 178.774 176.600 -0.035 0.000 0.988 349 E CA 0.705 57.107 56.400 0.004 0.000 0.804 349 E CB -0.105 29.613 29.700 0.029 0.000 0.745 349 E HN 0.129 nan 8.360 nan 0.000 0.458 350 L N 0.864 122.040 121.223 -0.078 0.000 2.017 350 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 350 L C 2.347 179.112 176.870 -0.174 0.000 1.073 350 L CA 1.606 56.361 54.840 -0.142 0.000 0.745 350 L CB -0.332 41.624 42.059 -0.173 0.000 0.894 350 L HN 0.135 nan 8.230 nan 0.000 0.432 351 M N -0.831 118.678 119.600 -0.152 0.000 2.082 351 M HA -0.319 4.160 4.480 -0.000 0.000 0.258 351 M C 2.313 178.558 176.300 -0.092 0.000 1.069 351 M CA 2.048 57.272 55.300 -0.127 0.000 1.102 351 M CB -0.105 32.449 32.600 -0.078 0.000 1.336 351 M HN 0.245 nan 8.290 nan 0.000 0.404 352 K N -0.106 120.259 120.400 -0.059 0.000 2.025 352 K HA -0.181 4.138 4.320 -0.000 0.000 0.207 352 K C 1.804 178.363 176.600 -0.069 0.000 1.049 352 K CA 1.334 57.598 56.287 -0.039 0.000 0.933 352 K CB -0.373 32.121 32.500 -0.010 0.000 0.714 352 K HN 0.227 nan 8.250 nan 0.000 0.438 353 L N 1.135 122.296 121.223 -0.103 0.000 2.081 353 L HA -0.157 4.183 4.340 -0.000 0.000 0.212 353 L C 1.501 178.231 176.870 -0.234 0.000 1.080 353 L CA 1.741 56.495 54.840 -0.143 0.000 0.754 353 L CB -0.139 41.819 42.059 -0.169 0.000 0.893 353 L HN 0.173 nan 8.230 nan 0.000 0.433 354 L N -0.997 120.012 121.223 -0.356 0.000 2.592 354 L HA 0.128 4.468 4.340 -0.000 0.000 0.227 354 L C 0.443 177.217 176.870 -0.161 0.000 1.127 354 L CA 0.219 54.666 54.840 -0.656 0.000 0.884 354 L CB -0.517 41.012 42.059 -0.883 0.000 1.065 354 L HN 0.387 nan 8.230 nan 0.000 0.457 355 N N 0.054 118.719 118.700 -0.059 0.000 2.735 355 N HA -0.190 4.550 4.740 -0.000 0.000 0.248 355 N C -0.058 175.476 175.510 0.041 0.000 1.083 355 N CA 0.344 53.411 53.050 0.028 0.000 0.703 355 N CB -0.856 37.685 38.487 0.090 0.000 1.005 355 N HN 0.318 nan 8.380 nan 0.000 0.550 356 M N 0.406 120.007 119.600 0.001 0.000 2.235 356 M HA 0.077 4.557 4.480 -0.000 0.000 0.351 356 M C 1.728 178.044 176.300 0.027 0.000 1.178 356 M CA 0.114 55.424 55.300 0.016 0.000 1.143 356 M CB 1.123 33.708 32.600 -0.025 0.000 1.530 356 M HN 0.135 nan 8.290 nan 0.000 0.461 357 K N 1.597 122.020 120.400 0.037 0.000 2.116 357 K HA -0.044 4.275 4.320 -0.000 0.000 0.203 357 K C -0.326 176.308 176.600 0.056 0.000 1.052 357 K CA 1.129 57.441 56.287 0.041 0.000 0.952 357 K CB 0.414 32.936 32.500 0.037 0.000 0.729 357 K HN 0.617 nan 8.250 nan 0.000 0.446 358 D N -0.101 120.335 120.400 0.060 0.000 2.198 358 D HA 0.109 4.748 4.640 -0.000 0.000 0.247 358 D C -0.878 175.497 176.300 0.126 0.000 1.010 358 D CA -0.613 53.445 54.000 0.096 0.000 0.880 358 D CB 0.922 41.772 40.800 0.084 0.000 1.209 358 D HN -0.006 nan 8.370 nan 0.000 0.451 359 F N 2.946 122.918 119.950 0.038 0.000 2.572 359 F HA 0.156 4.683 4.527 0.000 0.000 0.370 359 F C -1.639 174.211 175.800 0.083 0.000 1.103 359 F CA -1.453 56.580 58.000 0.054 0.000 1.286 359 F CB 0.695 39.738 39.000 0.072 0.000 1.105 359 F HN 0.070 nan 8.300 nan 0.000 0.583 360 P HA -0.005 nan 4.420 nan 0.000 0.237 360 P C -0.243 176.907 177.300 -0.250 0.000 1.788 360 P CA 0.449 63.326 63.100 -0.372 0.000 1.061 360 P CB -0.436 31.012 31.700 -0.420 0.000 1.967 361 Y N 2.656 122.977 120.300 0.034 0.000 2.243 361 Y HA 0.065 4.615 4.550 0.001 0.000 0.293 361 Y C 1.096 177.084 175.900 0.147 0.000 1.124 361 Y CA 0.889 59.136 58.100 0.244 0.000 1.159 361 Y CB 0.487 39.125 38.460 0.297 0.000 1.008 361 Y HN 0.013 nan 8.280 nan 0.000 0.527 362 R N 1.286 121.891 120.500 0.175 0.000 2.360 362 R HA 0.469 4.809 4.340 -0.000 0.000 0.318 362 R C -1.865 174.485 176.300 0.083 0.000 0.950 362 R CA -0.417 55.745 56.100 0.105 0.000 0.837 362 R CB 0.524 30.934 30.300 0.183 0.000 1.165 362 R HN 0.176 nan 8.270 nan 0.000 0.458 363 I N 3.501 124.120 120.570 0.081 0.000 2.406 363 I HA 0.309 4.479 4.170 -0.000 0.000 0.290 363 I C -0.273 175.935 176.117 0.152 0.000 0.999 363 I CA -0.676 60.671 61.300 0.078 0.000 1.124 363 I CB 2.128 40.122 38.000 -0.011 0.000 1.289 363 I HN 0.487 nan 8.210 nan 0.000 0.441 364 E N 4.056 124.349 120.200 0.155 0.000 2.195 364 E HA 0.650 4.999 4.350 -0.000 0.000 0.271 364 E C -0.331 176.396 176.600 0.211 0.000 0.923 364 E CA -0.740 55.764 56.400 0.174 0.000 0.790 364 E CB 2.527 32.346 29.700 0.198 0.000 1.155 364 E HN 0.765 nan 8.360 nan 0.000 0.402 365 G N 2.127 111.050 108.800 0.205 0.000 2.542 365 G HA2 0.639 4.599 3.960 -0.000 0.000 0.311 365 G HA3 0.639 4.599 3.960 -0.000 0.000 0.311 365 G C -0.836 174.213 174.900 0.248 0.000 1.298 365 G CA -0.510 44.786 45.100 0.326 0.000 0.973 365 G HN 0.394 nan 8.290 nan 0.000 0.487 366 I N 1.777 122.507 120.570 0.267 0.000 2.436 366 I HA 0.291 4.461 4.170 -0.000 0.000 0.289 366 I C -1.005 175.214 176.117 0.170 0.000 1.010 366 I CA -0.722 60.679 61.300 0.168 0.000 1.098 366 I CB 2.239 40.300 38.000 0.102 0.000 1.266 366 I HN 0.400 nan 8.210 nan 0.000 0.434 367 D N 7.451 127.942 120.400 0.153 0.000 2.248 367 D HA 0.376 5.016 4.640 -0.000 0.000 0.246 367 D C -1.179 175.169 176.300 0.080 0.000 1.027 367 D CA -0.396 53.681 54.000 0.130 0.000 0.853 367 D CB 2.093 42.976 40.800 0.139 0.000 1.243 367 D HN 0.168 nan 8.370 nan 0.000 0.462 368 I N 2.482 123.095 120.570 0.071 0.000 2.382 368 I HA 0.213 4.382 4.170 -0.000 0.000 0.286 368 I C -0.367 175.783 176.117 0.056 0.000 1.002 368 I CA -0.619 60.711 61.300 0.050 0.000 1.135 368 I CB 1.058 39.088 38.000 0.049 0.000 1.288 368 I HN 0.228 nan 8.210 nan 0.000 0.448 369 S N 5.315 121.037 115.700 0.037 0.000 2.647 369 S HA 0.302 4.772 4.470 -0.000 0.000 0.300 369 S C -0.325 174.322 174.600 0.077 0.000 1.129 369 S CA -0.547 57.694 58.200 0.069 0.000 1.029 369 S CB 1.324 64.567 63.200 0.071 0.000 1.007 369 S HN 0.557 nan 8.310 nan 0.000 0.484 370 H N 3.256 122.344 119.070 0.030 0.000 2.928 370 H HA 0.128 4.683 4.556 -0.000 0.000 0.338 370 H C 0.167 175.535 175.328 0.066 0.000 1.047 370 H CA 0.177 56.245 56.048 0.034 0.000 1.435 370 H CB 0.695 30.470 29.762 0.021 0.000 1.428 370 H HN 0.539 nan 8.280 nan 0.000 0.590 371 L N 3.212 124.129 121.223 -0.510 0.000 2.416 371 L HA 0.179 4.519 4.340 -0.000 0.000 0.188 371 L C -0.146 176.497 176.870 -0.379 0.000 1.145 371 L CA 1.091 55.782 54.840 -0.247 0.000 0.826 371 L CB 0.032 42.028 42.059 -0.106 0.000 1.064 371 L HN 0.826 nan 8.230 nan 0.000 0.490 372 Q N -1.197 118.287 119.800 -0.527 0.000 2.541 372 Q HA 0.367 4.707 4.340 -0.000 0.000 0.259 372 Q C 0.067 176.089 176.000 0.037 0.000 0.974 372 Q CA 0.180 55.893 55.803 -0.150 0.000 0.955 372 Q CB 0.580 29.311 28.738 -0.011 0.000 1.517 372 Q HN 0.600 nan 8.270 nan 0.000 0.412 373 G N 4.456 113.371 108.800 0.192 0.000 2.651 373 G HA2 -0.403 3.557 3.960 -0.000 0.000 0.315 373 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.315 373 G C 0.307 175.342 174.900 0.224 0.000 1.258 373 G CA 0.713 45.933 45.100 0.201 0.000 1.002 373 G HN 0.687 nan 8.290 nan 0.000 0.551 374 K N 0.144 120.552 120.400 0.015 0.000 2.444 374 K HA 0.226 4.546 4.320 -0.000 0.000 0.193 374 K C -0.128 176.316 176.600 -0.260 0.000 1.024 374 K CA 0.124 56.313 56.287 -0.164 0.000 1.077 374 K CB 0.172 32.451 32.500 -0.368 0.000 0.833 374 K HN 0.395 nan 8.250 nan 0.000 0.517 375 Y N 0.215 120.507 120.300 -0.013 0.000 2.330 375 Y HA 0.218 4.767 4.550 -0.000 0.000 0.336 375 Y C 0.449 176.264 175.900 -0.141 0.000 1.036 375 Y CA -0.476 57.584 58.100 -0.067 0.000 1.125 375 Y CB 1.827 40.240 38.460 -0.078 0.000 1.194 375 Y HN -0.250 nan 8.280 nan 0.000 0.469 376 T N 3.120 117.717 114.554 0.072 0.000 2.887 376 T HA 0.600 4.950 4.350 -0.000 0.000 0.288 376 T C -1.021 173.660 174.700 -0.032 0.000 1.021 376 T CA -0.694 61.415 62.100 0.016 0.000 1.000 376 T CB 1.445 70.351 68.868 0.064 0.000 1.034 376 T HN 0.270 nan 8.240 nan 0.000 0.467 377 V N 2.222 122.059 119.914 -0.129 0.000 2.448 377 V HA 0.745 4.865 4.120 -0.000 0.000 0.295 377 V C 0.072 176.085 176.094 -0.135 0.000 1.025 377 V CA -0.951 61.209 62.300 -0.233 0.000 0.859 377 V CB 1.353 32.802 31.823 -0.623 0.000 0.988 377 V HN 1.074 nan 8.190 nan 0.000 0.431 378 A N 3.769 126.566 122.820 -0.037 0.000 2.292 378 A HA 0.797 5.117 4.320 -0.000 0.000 0.319 378 A C 0.092 177.712 177.584 0.059 0.000 1.206 378 A CA -0.338 51.723 52.037 0.040 0.000 0.835 378 A CB 0.815 19.877 19.000 0.103 0.000 1.164 378 A HN 0.728 nan 8.150 nan 0.000 0.505 379 S N 1.198 116.925 115.700 0.045 0.000 2.472 379 S HA 0.619 5.089 4.470 -0.000 0.000 0.303 379 S C -0.804 173.934 174.600 0.229 0.000 1.099 379 S CA -0.388 57.865 58.200 0.088 0.000 1.077 379 S CB 1.250 64.363 63.200 -0.144 0.000 1.031 379 S HN 0.704 nan 8.310 nan 0.000 0.487 380 L N 4.648 126.055 121.223 0.307 0.000 2.343 380 L HA 0.712 5.051 4.340 -0.000 0.000 0.278 380 L C -0.583 176.189 176.870 -0.164 0.000 0.996 380 L CA -0.625 54.298 54.840 0.139 0.000 0.831 380 L CB 1.148 43.327 42.059 0.199 0.000 1.232 380 L HN 0.558 nan 8.230 nan 0.000 0.413 381 V N 3.002 122.720 119.914 -0.326 0.000 2.850 381 V HA 0.796 4.916 4.120 -0.000 0.000 0.315 381 V C -0.708 175.180 176.094 -0.343 0.000 1.064 381 V CA -0.585 61.168 62.300 -0.912 0.000 0.979 381 V CB 1.908 33.229 31.823 -0.836 0.000 1.039 381 V HN 0.456 nan 8.190 nan 0.000 0.452 382 V N 2.921 122.680 119.914 -0.257 0.000 2.525 382 V HA 0.513 4.632 4.120 -0.000 0.000 0.299 382 V C -0.906 175.198 176.094 0.017 0.000 1.034 382 V CA -0.184 62.141 62.300 0.041 0.000 0.863 382 V CB 1.451 33.333 31.823 0.099 0.000 0.999 382 V HN 0.809 nan 8.190 nan 0.000 0.423 383 F N 2.767 122.723 119.950 0.011 0.000 2.420 383 F HA 0.585 5.112 4.527 -0.001 0.000 0.342 383 F C 0.399 176.163 175.800 -0.059 0.000 1.113 383 F CA -0.235 57.757 58.000 -0.014 0.000 1.059 383 F CB 1.614 40.568 39.000 -0.077 0.000 1.128 383 F HN 0.485 nan 8.300 nan 0.000 0.475 384 E N 2.427 122.664 120.200 0.061 0.000 2.224 384 E HA 0.201 4.551 4.350 -0.000 0.000 0.265 384 E C -0.939 175.522 176.600 -0.231 0.000 0.878 384 E CA -0.482 55.832 56.400 -0.143 0.000 0.759 384 E CB 1.125 30.782 29.700 -0.072 0.000 1.164 384 E HN 0.640 nan 8.360 nan 0.000 0.414 385 D N 3.476 123.488 120.400 -0.647 0.000 2.800 385 D HA -0.196 4.444 4.640 -0.000 0.000 0.232 385 D C 0.605 176.911 176.300 0.010 0.000 1.137 385 D CA 2.122 55.907 54.000 -0.358 0.000 0.718 385 D CB -1.216 39.521 40.800 -0.106 0.000 1.084 385 D HN 0.944 nan 8.370 nan 0.000 0.432 386 G N -1.852 106.920 108.800 -0.047 0.000 2.205 386 G HA2 -0.281 3.678 3.960 -0.000 0.000 0.261 386 G HA3 -0.281 3.678 3.960 -0.000 0.000 0.261 386 G C 0.258 175.000 174.900 -0.263 0.000 0.980 386 G CA 0.367 45.364 45.100 -0.172 0.000 0.632 386 G HN 0.478 nan 8.290 nan 0.000 0.533 387 F N 0.485 120.531 119.950 0.160 0.000 2.577 387 F HA 0.607 5.133 4.527 -0.001 0.000 0.318 387 F C -2.224 173.497 175.800 -0.130 0.000 1.065 387 F CA -2.588 55.461 58.000 0.082 0.000 0.929 387 F CB 1.908 40.910 39.000 0.003 0.000 1.237 387 F HN -0.239 nan 8.300 nan 0.000 0.468 388 P HA -0.036 nan 4.420 nan 0.000 0.262 388 P C -0.947 176.238 177.300 -0.192 0.000 1.182 388 P CA 0.089 62.936 63.100 -0.421 0.000 0.761 388 P CB 0.408 31.908 31.700 -0.333 0.000 0.795 389 K N 3.578 123.895 120.400 -0.138 0.000 2.459 389 K HA 0.147 4.467 4.320 -0.000 0.000 0.218 389 K C 0.866 177.310 176.600 -0.261 0.000 1.067 389 K CA -0.309 55.907 56.287 -0.119 0.000 1.045 389 K CB -0.009 32.481 32.500 -0.016 0.000 1.623 389 K HN 0.176 nan 8.250 nan 0.000 0.509 390 K N 0.638 120.720 120.400 -0.531 0.000 2.209 390 K HA -0.094 4.225 4.320 -0.000 0.000 0.204 390 K C 1.645 177.885 176.600 -0.599 0.000 1.048 390 K CA 1.281 56.944 56.287 -1.040 0.000 0.940 390 K CB 0.150 32.170 32.500 -0.799 0.000 0.729 390 K HN 0.669 nan 8.250 nan 0.000 0.451 391 G N 1.059 109.684 108.800 -0.291 0.000 2.509 391 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.218 391 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.218 391 G C 0.767 175.628 174.900 -0.064 0.000 1.124 391 G CA 0.671 45.683 45.100 -0.148 0.000 0.776 391 G HN 0.195 nan 8.290 nan 0.000 0.547 392 D N -1.257 119.127 120.400 -0.026 0.000 2.369 392 D HA 0.143 4.783 4.640 -0.000 0.000 0.211 392 D C -0.005 176.364 176.300 0.115 0.000 1.077 392 D CA -0.490 53.544 54.000 0.057 0.000 0.842 392 D CB 0.119 40.965 40.800 0.077 0.000 0.947 392 D HN 0.145 nan 8.370 nan 0.000 0.509 393 Y N 1.467 121.645 120.300 -0.203 0.000 2.597 393 Y HA 0.220 4.770 4.550 -0.001 0.000 0.336 393 Y C 1.269 177.104 175.900 -0.107 0.000 1.216 393 Y CA 0.016 57.932 58.100 -0.306 0.000 1.463 393 Y CB 0.332 38.307 38.460 -0.808 0.000 1.303 393 Y HN -0.286 nan 8.280 nan 0.000 0.576 394 R N 2.373 122.957 120.500 0.139 0.000 2.774 394 R HA 0.564 4.904 4.340 -0.000 0.000 0.272 394 R C -0.656 175.712 176.300 0.114 0.000 1.000 394 R CA -1.128 55.008 56.100 0.059 0.000 0.906 394 R CB 2.574 32.796 30.300 -0.129 0.000 1.227 394 R HN 0.705 nan 8.270 nan 0.000 0.468 395 R N 0.860 121.286 120.500 -0.123 0.000 2.854 395 R HA 0.555 4.895 4.340 -0.000 0.000 0.271 395 R C -0.923 175.059 176.300 -0.530 0.000 0.996 395 R CA -0.848 55.145 56.100 -0.179 0.000 0.961 395 R CB 1.663 31.880 30.300 -0.139 0.000 1.182 395 R HN 0.471 nan 8.270 nan 0.000 0.479 396 Y N 0.343 120.617 120.300 -0.043 0.000 2.346 396 Y HA 0.310 4.860 4.550 -0.001 0.000 0.332 396 Y C -0.004 175.864 175.900 -0.053 0.000 0.985 396 Y CA -0.889 57.191 58.100 -0.033 0.000 1.112 396 Y CB 1.866 40.308 38.460 -0.030 0.000 1.170 396 Y HN 0.094 nan 8.280 nan 0.000 0.447 397 K N 4.815 125.256 120.400 0.068 0.000 2.248 397 K HA 0.542 4.862 4.320 -0.000 0.000 0.281 397 K C -1.026 175.642 176.600 0.114 0.000 1.054 397 K CA -0.308 56.014 56.287 0.059 0.000 0.903 397 K CB 1.143 33.674 32.500 0.052 0.000 1.077 397 K HN 0.683 nan 8.250 nan 0.000 0.474 398 I N 2.212 122.846 120.570 0.107 0.000 2.436 398 I HA 0.203 4.373 4.170 -0.000 0.000 0.289 398 I C -0.015 176.124 176.117 0.037 0.000 1.010 398 I CA -0.573 60.771 61.300 0.074 0.000 1.098 398 I CB 1.975 40.005 38.000 0.050 0.000 1.266 398 I HN 0.445 nan 8.210 nan 0.000 0.434 399 E N 6.682 126.861 120.200 -0.035 0.000 2.151 399 E HA 0.473 4.823 4.350 -0.000 0.000 0.275 399 E C -1.307 175.190 176.600 -0.171 0.000 0.936 399 E CA -0.516 55.734 56.400 -0.251 0.000 0.777 399 E CB 1.268 30.750 29.700 -0.363 0.000 1.108 399 E HN 0.548 nan 8.360 nan 0.000 0.401 400 Q N 2.983 122.673 119.800 -0.183 0.000 2.389 400 Q HA 0.197 4.537 4.340 -0.000 0.000 0.277 400 Q C -0.600 175.291 176.000 -0.183 0.000 1.082 400 Q CA -0.859 54.870 55.803 -0.124 0.000 0.810 400 Q CB 1.810 30.515 28.738 -0.055 0.000 1.374 400 Q HN 0.468 nan 8.270 nan 0.000 0.422 401 D N 0.104 120.374 120.400 -0.217 0.000 2.178 401 D HA -0.077 4.563 4.640 -0.000 0.000 0.202 401 D C -0.100 175.778 176.300 -0.704 0.000 0.974 401 D CA 1.403 55.151 54.000 -0.419 0.000 0.841 401 D CB 0.296 40.823 40.800 -0.455 0.000 0.953 401 D HN 0.361 nan 8.370 nan 0.000 0.478 402 H N -0.188 118.855 119.070 -0.045 0.000 2.791 402 H HA 0.289 4.845 4.556 -0.000 0.000 0.272 402 H C -2.365 172.930 175.328 -0.055 0.000 1.188 402 H CA -1.979 54.039 56.048 -0.050 0.000 1.436 402 H CB 0.740 30.473 29.762 -0.047 0.000 1.467 402 H HN -0.115 nan 8.280 nan 0.000 0.500 403 P HA -0.116 nan 4.420 nan 0.000 0.257 403 P C 0.026 177.307 177.300 -0.031 0.000 1.153 403 P CA 0.986 64.086 63.100 -0.001 0.000 0.762 403 P CB 0.463 32.141 31.700 -0.037 0.000 0.743 404 D N 2.903 123.284 120.400 -0.032 0.000 2.613 404 D HA 0.074 4.714 4.640 -0.000 0.000 0.230 404 D C 0.101 176.346 176.300 -0.092 0.000 1.365 404 D CA -0.365 53.580 54.000 -0.093 0.000 0.976 404 D CB 0.698 41.471 40.800 -0.046 0.000 1.415 404 D HN 0.011 nan 8.370 nan 0.000 0.589 405 D N 1.840 122.134 120.400 -0.176 0.000 2.178 405 D HA -0.154 4.486 4.640 -0.000 0.000 0.201 405 D C 1.347 177.670 176.300 0.039 0.000 0.980 405 D CA 1.186 55.134 54.000 -0.086 0.000 0.842 405 D CB 0.041 40.776 40.800 -0.108 0.000 0.948 405 D HN 0.493 nan 8.370 nan 0.000 0.472 406 Y N 1.317 121.614 120.300 -0.004 0.000 2.163 406 Y HA -0.051 4.499 4.550 -0.000 0.000 0.288 406 Y C 2.334 178.229 175.900 -0.009 0.000 1.136 406 Y CA 0.468 58.561 58.100 -0.012 0.000 1.147 406 Y CB -0.689 37.761 38.460 -0.016 0.000 0.987 406 Y HN -0.024 nan 8.280 nan 0.000 0.509 407 E N -0.156 120.132 120.200 0.147 0.000 2.150 407 E HA -0.119 4.230 4.350 -0.000 0.000 0.193 407 E C 2.295 178.925 176.600 0.050 0.000 0.985 407 E CA 1.100 57.547 56.400 0.079 0.000 0.814 407 E CB -0.358 29.375 29.700 0.055 0.000 0.752 407 E HN 0.347 nan 8.360 nan 0.000 0.466 408 S N 0.919 116.646 115.700 0.045 0.000 2.368 408 S HA -0.086 4.384 4.470 -0.000 0.000 0.225 408 S C 2.000 176.613 174.600 0.020 0.000 1.030 408 S CA 0.604 58.821 58.200 0.029 0.000 0.999 408 S CB -0.044 63.174 63.200 0.030 0.000 0.844 408 S HN 0.189 nan 8.310 nan 0.000 0.459 409 I N 1.696 122.292 120.570 0.043 0.000 2.179 409 I HA -0.142 4.028 4.170 -0.000 0.000 0.242 409 I C 2.585 178.707 176.117 0.008 0.000 1.088 409 I CA 1.300 62.617 61.300 0.028 0.000 1.357 409 I CB -1.102 36.929 38.000 0.053 0.000 1.051 409 I HN 0.297 nan 8.210 nan 0.000 0.409 410 R N 0.877 121.391 120.500 0.024 0.000 2.091 410 R HA -0.169 4.171 4.340 -0.000 0.000 0.238 410 R C 2.278 178.573 176.300 -0.007 0.000 1.136 410 R CA 2.311 58.419 56.100 0.013 0.000 0.959 410 R CB -0.278 30.036 30.300 0.023 0.000 0.856 410 R HN 0.272 nan 8.270 nan 0.000 0.437 411 T N 0.245 114.791 114.554 -0.014 0.000 2.737 411 T HA -0.083 4.267 4.350 -0.000 0.000 0.265 411 T C 1.847 176.486 174.700 -0.101 0.000 1.038 411 T CA 1.398 63.478 62.100 -0.033 0.000 1.144 411 T CB -0.179 68.680 68.868 -0.013 0.000 0.866 411 T HN 0.047 nan 8.240 nan 0.000 0.434 412 V N 1.299 121.125 119.914 -0.147 0.000 2.252 412 V HA -0.183 3.936 4.120 -0.000 0.000 0.249 412 V C 2.668 178.548 176.094 -0.357 0.000 1.056 412 V CA 1.499 63.589 62.300 -0.350 0.000 1.022 412 V CB -0.829 30.821 31.823 -0.289 0.000 0.641 412 V HN 0.300 nan 8.190 nan 0.000 0.445 413 V N -0.340 119.489 119.914 -0.143 0.000 2.255 413 V HA -0.326 3.794 4.120 -0.000 0.000 0.247 413 V C 2.455 178.553 176.094 0.005 0.000 1.051 413 V CA 2.393 64.701 62.300 0.013 0.000 1.018 413 V CB -0.693 31.202 31.823 0.121 0.000 0.641 413 V HN 0.547 nan 8.190 nan 0.000 0.445 414 K N -0.558 119.834 120.400 -0.013 0.000 2.026 414 K HA -0.158 4.161 4.320 -0.000 0.000 0.208 414 K C 2.398 178.983 176.600 -0.026 0.000 1.048 414 K CA 1.443 57.734 56.287 0.006 0.000 0.929 414 K CB -0.267 32.236 32.500 0.006 0.000 0.713 414 K HN 0.367 nan 8.250 nan 0.000 0.439 415 R N 0.464 120.910 120.500 -0.090 0.000 2.070 415 R HA -0.133 4.207 4.340 -0.000 0.000 0.233 415 R C 2.538 178.785 176.300 -0.089 0.000 1.137 415 R CA 1.614 57.669 56.100 -0.074 0.000 0.945 415 R CB -0.292 29.951 30.300 -0.096 0.000 0.845 415 R HN 0.162 nan 8.270 nan 0.000 0.430 416 R N 0.010 120.312 120.500 -0.330 0.000 2.073 416 R HA -0.154 4.186 4.340 -0.000 0.000 0.234 416 R C 1.408 177.578 176.300 -0.217 0.000 1.134 416 R CA 1.630 57.517 56.100 -0.356 0.000 0.952 416 R CB -0.133 29.629 30.300 -0.897 0.000 0.850 416 R HN 0.227 nan 8.270 nan 0.000 0.433 417 Y N 0.403 120.739 120.300 0.060 0.000 2.490 417 Y HA 0.110 4.660 4.550 -0.000 0.000 0.281 417 Y C 2.177 178.116 175.900 0.065 0.000 1.174 417 Y CA 0.459 58.607 58.100 0.081 0.000 1.295 417 Y CB 0.230 38.716 38.460 0.044 0.000 1.062 417 Y HN 0.203 nan 8.280 nan 0.000 0.522 418 S N -0.381 115.400 115.700 0.134 0.000 2.481 418 S HA -0.125 4.345 4.470 -0.000 0.000 0.231 418 S C 1.756 176.400 174.600 0.074 0.000 0.996 418 S CA 1.092 59.347 58.200 0.091 0.000 0.942 418 S CB 0.006 63.241 63.200 0.058 0.000 0.768 418 S HN 0.555 nan 8.310 nan 0.000 0.520 419 K N 0.128 120.578 120.400 0.083 0.000 2.474 419 K HA 0.170 4.490 4.320 -0.000 0.000 0.202 419 K C -0.058 176.483 176.600 -0.099 0.000 1.248 419 K CA -0.193 56.084 56.287 -0.017 0.000 0.946 419 K CB 0.430 32.900 32.500 -0.050 0.000 1.102 419 K HN 0.385 nan 8.250 nan 0.000 0.541 420 H N 1.697 120.834 119.070 0.112 0.000 2.573 420 H HA 0.329 4.885 4.556 -0.001 0.000 0.351 420 H C -2.446 173.025 175.328 0.238 0.000 1.163 420 H CA -2.024 54.117 56.048 0.154 0.000 1.205 420 H CB 1.757 31.604 29.762 0.142 0.000 1.605 420 H HN 0.144 nan 8.280 nan 0.000 0.525 421 P HA 0.082 nan 4.420 nan 0.000 0.272 421 P C 0.105 177.552 177.300 0.245 0.000 1.223 421 P CA -0.335 62.900 63.100 0.224 0.000 0.784 421 P CB 1.061 32.856 31.700 0.158 0.000 0.923 422 L N 3.646 124.907 121.223 0.062 0.000 2.483 422 L HA 0.167 4.507 4.340 -0.000 0.000 0.276 422 L C -1.182 175.674 176.870 -0.024 0.000 1.213 422 L CA -1.294 53.449 54.840 -0.163 0.000 0.843 422 L CB -0.364 41.570 42.059 -0.208 0.000 1.107 422 L HN 0.376 nan 8.230 nan 0.000 0.487 423 P HA 0.188 nan 4.420 nan 0.000 0.293 423 P C -0.427 176.890 177.300 0.029 0.000 1.304 423 P CA -0.493 62.641 63.100 0.057 0.000 0.767 423 P CB 0.683 32.436 31.700 0.089 0.000 1.247 424 N N -1.461 117.276 118.700 0.063 0.000 2.331 424 N HA 0.043 4.783 4.740 -0.000 0.000 0.180 424 N C 0.167 175.684 175.510 0.013 0.000 1.019 424 N CA 0.685 53.761 53.050 0.044 0.000 0.881 424 N CB -0.162 38.367 38.487 0.069 0.000 0.972 424 N HN 0.198 nan 8.380 nan 0.000 0.435 425 L N -0.143 121.088 121.223 0.014 0.000 2.513 425 L HA 0.492 4.832 4.340 -0.000 0.000 0.261 425 L C -2.112 174.787 176.870 0.049 0.000 0.945 425 L CA -0.972 53.878 54.840 0.017 0.000 0.848 425 L CB 1.723 43.774 42.059 -0.013 0.000 1.334 425 L HN -0.156 nan 8.230 nan 0.000 0.407 426 L N 4.476 125.735 121.223 0.060 0.000 2.305 426 L HA 0.572 4.912 4.340 -0.000 0.000 0.284 426 L C -1.359 175.595 176.870 0.139 0.000 1.013 426 L CA -0.076 54.823 54.840 0.098 0.000 0.819 426 L CB 1.132 43.222 42.059 0.052 0.000 1.227 426 L HN 0.600 nan 8.230 nan 0.000 0.417 427 F N 6.739 126.704 119.950 0.025 0.000 2.410 427 F HA 0.646 5.172 4.527 -0.001 0.000 0.349 427 F C -0.417 175.406 175.800 0.038 0.000 1.117 427 F CA -0.616 57.394 58.000 0.016 0.000 1.104 427 F CB 1.222 40.215 39.000 -0.011 0.000 1.122 427 F HN 0.381 nan 8.300 nan 0.000 0.483 428 V N 2.689 122.167 119.914 -0.726 0.000 2.513 428 V HA 0.409 4.529 4.120 -0.000 0.000 0.299 428 V C -0.800 174.785 176.094 -0.848 0.000 1.035 428 V CA -0.873 61.104 62.300 -0.539 0.000 0.889 428 V CB 1.617 33.302 31.823 -0.230 0.000 0.988 428 V HN 0.781 nan 8.190 nan 0.000 0.440 429 D N 3.173 123.367 120.400 -0.344 0.000 2.435 429 D HA 0.598 5.237 4.640 -0.000 0.000 0.230 429 D C 0.355 176.610 176.300 -0.075 0.000 1.215 429 D CA 1.555 55.492 54.000 -0.106 0.000 0.947 429 D CB -0.111 40.782 40.800 0.155 0.000 1.048 429 D HN 1.371 nan 8.370 nan 0.000 0.512 430 G N 0.963 109.691 108.800 -0.121 0.000 2.359 430 G HA2 0.451 4.411 3.960 -0.000 0.000 0.293 430 G HA3 0.451 4.411 3.960 -0.000 0.000 0.293 430 G C -0.171 174.681 174.900 -0.080 0.000 1.300 430 G CA -0.400 44.670 45.100 -0.049 0.000 0.888 430 G HN 0.635 nan 8.290 nan 0.000 0.541 431 G N -1.339 107.441 108.800 -0.034 0.000 3.039 431 G HA2 0.557 4.517 3.960 -0.000 0.000 0.159 431 G HA3 0.557 4.517 3.960 -0.000 0.000 0.159 431 G C 1.268 176.126 174.900 -0.071 0.000 1.284 431 G CA 0.004 45.075 45.100 -0.048 0.000 0.996 431 G HN 0.775 nan 8.290 nan 0.000 0.592 432 I N 1.151 121.678 120.570 -0.071 0.000 2.264 432 I HA -0.103 4.066 4.170 -0.000 0.000 0.248 432 I C 2.912 178.915 176.117 -0.189 0.000 1.111 432 I CA 1.546 62.781 61.300 -0.109 0.000 1.382 432 I CB -0.290 37.658 38.000 -0.086 0.000 1.060 432 I HN 0.496 nan 8.210 nan 0.000 0.418 433 G N -0.073 108.586 108.800 -0.234 0.000 2.404 433 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.215 433 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.215 433 G C 1.572 176.085 174.900 -0.646 0.000 1.174 433 G CA 0.523 45.236 45.100 -0.646 0.000 0.780 433 G HN 0.318 nan 8.290 nan 0.000 0.537 434 Q N -0.055 119.626 119.800 -0.199 0.000 2.119 434 Q HA 0.033 4.372 4.340 -0.000 0.000 0.201 434 Q C 2.804 178.738 176.000 -0.110 0.000 0.972 434 Q CA 0.995 56.771 55.803 -0.044 0.000 0.847 434 Q CB -0.430 28.335 28.738 0.045 0.000 0.903 434 Q HN 0.348 nan 8.270 nan 0.000 0.433 435 V N 1.265 121.098 119.914 -0.135 0.000 2.295 435 V HA -0.262 3.857 4.120 -0.000 0.000 0.246 435 V C 1.573 177.585 176.094 -0.136 0.000 1.049 435 V CA 1.899 64.124 62.300 -0.125 0.000 1.024 435 V CB -0.542 31.210 31.823 -0.118 0.000 0.648 435 V HN 0.407 nan 8.190 nan 0.000 0.447 436 N N 0.315 118.910 118.700 -0.175 0.000 2.244 436 N HA -0.052 4.687 4.740 -0.000 0.000 0.183 436 N C 1.823 177.241 175.510 -0.153 0.000 1.016 436 N CA 1.411 54.359 53.050 -0.170 0.000 0.866 436 N CB -0.506 37.867 38.487 -0.190 0.000 0.980 436 N HN 0.483 nan 8.380 nan 0.000 0.430 437 A N 1.019 123.733 122.820 -0.176 0.000 1.865 437 A HA -0.046 4.274 4.320 -0.000 0.000 0.217 437 A C 2.355 179.908 177.584 -0.052 0.000 1.191 437 A CA 2.087 54.065 52.037 -0.100 0.000 0.623 437 A CB -1.044 17.927 19.000 -0.050 0.000 0.826 437 A HN 0.299 nan 8.150 nan 0.000 0.444 438 A N -0.252 122.540 122.820 -0.048 0.000 1.883 438 A HA -0.113 4.206 4.320 -0.000 0.000 0.217 438 A C 2.148 179.712 177.584 -0.035 0.000 1.186 438 A CA 1.651 53.674 52.037 -0.022 0.000 0.624 438 A CB -0.655 18.333 19.000 -0.020 0.000 0.822 438 A HN 0.503 nan 8.150 nan 0.000 0.444 439 I N -0.423 120.108 120.570 -0.065 0.000 2.226 439 I HA -0.207 3.963 4.170 -0.000 0.000 0.245 439 I C 2.418 178.499 176.117 -0.060 0.000 1.100 439 I CA 1.237 62.493 61.300 -0.073 0.000 1.374 439 I CB -0.252 37.685 38.000 -0.105 0.000 1.057 439 I HN 0.284 nan 8.210 nan 0.000 0.413 440 E N 0.811 120.975 120.200 -0.060 0.000 2.107 440 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 440 E C 2.344 178.929 176.600 -0.025 0.000 0.982 440 E CA 1.279 57.651 56.400 -0.046 0.000 0.809 440 E CB -0.310 29.359 29.700 -0.052 0.000 0.756 440 E HN 0.482 nan 8.360 nan 0.000 0.459 441 A N 1.440 124.251 122.820 -0.015 0.000 1.883 441 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 441 A C 2.405 179.997 177.584 0.013 0.000 1.186 441 A CA 1.198 53.238 52.037 0.005 0.000 0.624 441 A CB -0.802 18.209 19.000 0.018 0.000 0.822 441 A HN 0.180 nan 8.150 nan 0.000 0.444 442 L N -0.623 120.603 121.223 0.005 0.000 2.012 442 L HA -0.259 4.081 4.340 -0.000 0.000 0.210 442 L C 2.648 179.513 176.870 -0.009 0.000 1.073 442 L CA 2.001 56.839 54.840 -0.003 0.000 0.748 442 L CB -0.511 41.527 42.059 -0.035 0.000 0.891 442 L HN 0.371 nan 8.230 nan 0.000 0.431 443 K N -0.143 120.245 120.400 -0.020 0.000 2.044 443 K HA -0.263 4.056 4.320 -0.000 0.000 0.210 443 K C 2.040 178.635 176.600 -0.009 0.000 1.049 443 K CA 1.708 57.983 56.287 -0.019 0.000 0.927 443 K CB -0.240 32.243 32.500 -0.028 0.000 0.713 443 K HN 0.308 nan 8.250 nan 0.000 0.443 444 E N 0.812 121.009 120.200 -0.005 0.000 2.086 444 E HA -0.219 4.131 4.350 -0.000 0.000 0.200 444 E C 1.759 178.365 176.600 0.009 0.000 1.012 444 E CA 1.716 58.117 56.400 0.002 0.000 0.812 444 E CB -0.116 29.587 29.700 0.005 0.000 0.743 444 E HN 0.468 nan 8.360 nan 0.000 0.453 445 I N -3.975 116.605 120.570 0.017 0.000 3.812 445 I HA 0.356 4.526 4.170 -0.000 0.000 0.320 445 I C 0.961 177.090 176.117 0.021 0.000 1.276 445 I CA 0.383 61.698 61.300 0.026 0.000 1.164 445 I CB 0.485 38.513 38.000 0.047 0.000 1.009 445 I HN 0.118 nan 8.210 nan 0.000 0.431 446 G N 1.760 110.566 108.800 0.009 0.000 2.204 446 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.244 446 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.244 446 G C -0.146 174.754 174.900 0.001 0.000 1.062 446 G CA -0.145 44.957 45.100 0.004 0.000 0.798 446 G HN 0.541 nan 8.290 nan 0.000 0.496 447 K N -0.000 120.396 120.400 -0.006 0.000 2.435 447 K HA 0.610 4.930 4.320 -0.000 0.000 0.251 447 K C -0.975 175.603 176.600 -0.036 0.000 0.954 447 K CA -0.570 55.707 56.287 -0.018 0.000 0.820 447 K CB 2.035 34.526 32.500 -0.016 0.000 1.292 447 K HN 0.351 nan 8.250 nan 0.000 0.436 448 D N -1.050 119.324 120.400 -0.044 0.000 2.581 448 D HA 0.613 5.253 4.640 -0.000 0.000 0.232 448 D C -1.217 175.046 176.300 -0.061 0.000 1.143 448 D CA -0.680 53.289 54.000 -0.051 0.000 0.881 448 D CB 1.952 42.730 40.800 -0.037 0.000 1.500 448 D HN 0.582 nan 8.370 nan 0.000 0.458 449 C N 1.853 121.117 119.300 -0.059 0.000 3.254 449 C HA 0.552 5.012 4.460 -0.000 0.000 0.405 449 C C -2.762 172.218 174.990 -0.016 0.000 1.027 449 C CA -1.016 57.970 59.018 -0.054 0.000 1.192 449 C CB 0.929 28.592 27.740 -0.128 0.000 1.567 449 C HN 0.707 nan 8.230 nan 0.000 0.582 450 P HA 0.316 nan 4.420 nan 0.000 0.268 450 P C -0.834 176.535 177.300 0.116 0.000 1.205 450 P CA 0.261 63.438 63.100 0.128 0.000 0.771 450 P CB 0.692 32.508 31.700 0.194 0.000 0.858 451 V N 3.789 123.789 119.914 0.143 0.000 2.540 451 V HA 0.418 4.538 4.120 -0.000 0.000 0.302 451 V C 0.187 176.410 176.094 0.215 0.000 1.035 451 V CA -0.743 61.616 62.300 0.097 0.000 0.873 451 V CB 2.218 34.038 31.823 -0.005 0.000 0.992 451 V HN 0.439 nan 8.190 nan 0.000 0.428 452 V N 3.663 123.664 119.914 0.144 0.000 2.823 452 V HA 1.011 5.131 4.120 -0.000 0.000 0.312 452 V C 0.169 176.208 176.094 -0.093 0.000 1.072 452 V CA 0.196 62.579 62.300 0.138 0.000 0.937 452 V CB 2.230 34.107 31.823 0.090 0.000 1.013 452 V HN 1.017 nan 8.190 nan 0.000 0.430 453 G N 3.779 112.507 108.800 -0.120 0.000 2.533 453 G HA2 0.670 4.630 3.960 -0.000 0.000 0.304 453 G HA3 0.670 4.630 3.960 -0.000 0.000 0.304 453 G C -2.052 172.750 174.900 -0.163 0.000 1.263 453 G CA -0.726 44.193 45.100 -0.301 0.000 0.964 453 G HN 0.836 nan 8.290 nan 0.000 0.479 454 L N 1.405 122.525 121.223 -0.173 0.000 2.349 454 L HA 0.778 5.118 4.340 -0.000 0.000 0.278 454 L C 0.662 177.517 176.870 -0.025 0.000 0.996 454 L CA -0.624 54.214 54.840 -0.003 0.000 0.825 454 L CB 1.235 43.405 42.059 0.186 0.000 1.243 454 L HN 0.820 nan 8.230 nan 0.000 0.412 455 A N 4.441 127.244 122.820 -0.027 0.000 2.483 455 A HA 0.220 4.539 4.320 -0.000 0.000 0.238 455 A C 0.931 178.522 177.584 0.011 0.000 1.070 455 A CA 0.193 52.221 52.037 -0.014 0.000 0.770 455 A CB 0.176 19.164 19.000 -0.020 0.000 1.008 455 A HN 0.930 nan 8.150 nan 0.000 0.497 456 K N 1.295 121.706 120.400 0.018 0.000 2.044 456 K HA -0.084 4.235 4.320 -0.000 0.000 0.204 456 K C 1.835 178.446 176.600 0.020 0.000 1.049 456 K CA 1.668 57.969 56.287 0.025 0.000 0.945 456 K CB -0.150 32.366 32.500 0.027 0.000 0.724 456 K HN 0.661 nan 8.250 nan 0.000 0.440 457 K N 1.235 121.647 120.400 0.020 0.000 1.965 457 K HA -0.071 4.248 4.320 -0.000 0.000 0.218 457 K C 0.702 177.317 176.600 0.025 0.000 1.048 457 K CA 1.393 57.693 56.287 0.021 0.000 0.960 457 K CB -0.003 32.511 32.500 0.024 0.000 0.732 457 K HN 0.109 nan 8.250 nan 0.000 0.444 458 E N 0.482 120.700 120.200 0.029 0.000 2.322 458 E HA 0.037 4.387 4.350 -0.000 0.000 0.257 458 E C -0.470 176.144 176.600 0.023 0.000 1.155 458 E CA -0.279 56.143 56.400 0.035 0.000 0.936 458 E CB 0.758 30.491 29.700 0.055 0.000 1.130 458 E HN 0.123 nan 8.360 nan 0.000 0.465 459 E N 1.292 121.509 120.200 0.029 0.000 2.368 459 E HA 0.114 4.463 4.350 -0.000 0.000 0.283 459 E C -0.773 175.812 176.600 -0.024 0.000 1.476 459 E CA -0.031 56.380 56.400 0.019 0.000 1.786 459 E CB -0.161 29.562 29.700 0.038 0.000 1.518 459 E HN 0.232 nan 8.360 nan 0.000 0.456 460 T N 0.536 115.049 114.554 -0.069 0.000 2.817 460 T HA 0.249 4.599 4.350 -0.000 0.000 0.293 460 T C 0.504 175.118 174.700 -0.143 0.000 0.964 460 T CA -0.382 61.599 62.100 -0.199 0.000 1.085 460 T CB 1.653 70.368 68.868 -0.255 0.000 0.921 460 T HN -0.058 nan 8.240 nan 0.000 0.502 461 V N 4.455 124.275 119.914 -0.158 0.000 2.498 461 V HA 0.364 4.484 4.120 -0.000 0.000 0.279 461 V C 0.085 176.135 176.094 -0.075 0.000 1.048 461 V CA -0.455 61.791 62.300 -0.090 0.000 0.967 461 V CB 1.400 33.168 31.823 -0.092 0.000 0.988 461 V HN 0.661 nan 8.190 nan 0.000 0.473 462 V N 5.725 125.625 119.914 -0.023 0.000 2.588 462 V HA 0.630 4.750 4.120 -0.000 0.000 0.304 462 V C -0.858 175.315 176.094 0.132 0.000 1.042 462 V CA -0.576 61.729 62.300 0.008 0.000 0.877 462 V CB 1.647 33.444 31.823 -0.043 0.000 0.996 462 V HN 0.711 nan 8.190 nan 0.000 0.425 463 F N 2.639 122.539 119.950 -0.084 0.000 2.639 463 F HA 0.435 4.962 4.527 -0.001 0.000 0.320 463 F C 0.153 175.916 175.800 -0.062 0.000 1.128 463 F CA -0.697 57.260 58.000 -0.072 0.000 1.037 463 F CB 1.607 40.570 39.000 -0.063 0.000 1.288 463 F HN 0.744 nan 8.300 nan 0.000 0.463 464 E N 3.767 123.514 120.200 -0.754 0.000 2.252 464 E HA -0.333 4.017 4.350 -0.000 0.000 0.218 464 E C 0.113 176.566 176.600 -0.244 0.000 1.253 464 E CA 0.940 57.004 56.400 -0.560 0.000 0.705 464 E CB -0.985 28.313 29.700 -0.669 0.000 1.172 464 E HN 0.731 nan 8.360 nan 0.000 0.369 465 N N -0.690 117.897 118.700 -0.187 0.000 2.708 465 N HA -0.239 4.500 4.740 -0.000 0.000 0.251 465 N C -0.801 174.669 175.510 -0.068 0.000 1.123 465 N CA 2.082 55.063 53.050 -0.115 0.000 0.739 465 N CB -0.447 37.976 38.487 -0.107 0.000 1.113 465 N HN 0.646 nan 8.380 nan 0.000 0.561 466 R N -0.747 119.725 120.500 -0.047 0.000 2.621 466 R HA 0.585 4.925 4.340 -0.000 0.000 0.292 466 R C -0.721 175.585 176.300 0.009 0.000 0.969 466 R CA -0.929 55.170 56.100 -0.001 0.000 0.887 466 R CB 1.691 32.006 30.300 0.025 0.000 1.180 466 R HN 0.067 nan 8.270 nan 0.000 0.450 467 E N 2.622 122.826 120.200 0.007 0.000 2.277 467 E HA 0.385 4.735 4.350 -0.000 0.000 0.274 467 E C -0.510 176.071 176.600 -0.032 0.000 1.022 467 E CA -0.678 55.695 56.400 -0.044 0.000 0.853 467 E CB 1.698 31.374 29.700 -0.040 0.000 1.086 467 E HN 0.420 nan 8.360 nan 0.000 0.397 468 I N 2.424 122.914 120.570 -0.133 0.000 2.468 468 I HA 0.162 4.331 4.170 -0.000 0.000 0.285 468 I C -0.638 175.363 176.117 -0.193 0.000 1.039 468 I CA -0.549 60.705 61.300 -0.077 0.000 1.074 468 I CB 1.265 39.223 38.000 -0.071 0.000 1.228 468 I HN 0.374 nan 8.210 nan 0.000 0.436 469 H N 7.268 126.322 119.070 -0.027 0.000 2.641 469 H HA 0.467 5.023 4.556 -0.000 0.000 0.295 469 H C -0.567 174.739 175.328 -0.037 0.000 1.070 469 H CA -0.532 55.503 56.048 -0.021 0.000 1.257 469 H CB 1.350 31.109 29.762 -0.005 0.000 1.393 469 H HN 0.334 nan 8.280 nan 0.000 0.464 470 L N 4.431 125.662 121.223 0.013 0.000 2.375 470 L HA 0.338 4.678 4.340 -0.000 0.000 0.268 470 L C -1.781 175.127 176.870 0.064 0.000 1.058 470 L CA -2.086 52.727 54.840 -0.045 0.000 0.803 470 L CB 0.654 42.587 42.059 -0.210 0.000 1.212 470 L HN 0.376 nan 8.230 nan 0.000 0.451 471 P HA 0.026 nan 4.420 nan 0.000 0.272 471 P C 0.339 177.736 177.300 0.161 0.000 1.223 471 P CA -0.241 62.956 63.100 0.162 0.000 0.784 471 P CB 0.291 32.086 31.700 0.159 0.000 0.923 472 H N 1.976 121.084 119.070 0.064 0.000 2.390 472 H HA -0.164 4.392 4.556 -0.000 0.000 0.298 472 H C 0.307 175.668 175.328 0.055 0.000 1.106 472 H CA 2.039 58.119 56.048 0.052 0.000 1.297 472 H CB -0.782 29.002 29.762 0.037 0.000 1.375 472 H HN 0.398 nan 8.280 nan 0.000 0.509 473 D N -0.237 119.822 120.400 -0.568 0.000 2.358 473 D HA -0.039 4.601 4.640 -0.000 0.000 0.224 473 D C 0.485 176.690 176.300 -0.157 0.000 1.123 473 D CA -0.521 53.234 54.000 -0.409 0.000 0.833 473 D CB -1.052 39.423 40.800 -0.543 0.000 0.946 473 D HN 0.391 nan 8.370 nan 0.000 0.505 474 H N 1.530 120.523 119.070 -0.129 0.000 2.886 474 H HA 0.051 4.607 4.556 -0.001 0.000 0.329 474 H C -1.532 173.751 175.328 -0.076 0.000 1.044 474 H CA -1.019 54.982 56.048 -0.078 0.000 1.456 474 H CB 1.611 31.345 29.762 -0.046 0.000 1.464 474 H HN -0.130 nan 8.280 nan 0.000 0.573 475 P HA -0.157 nan 4.420 nan 0.000 0.219 475 P C 1.588 178.909 177.300 0.034 0.000 1.146 475 P CA 0.631 63.681 63.100 -0.085 0.000 0.808 475 P CB 0.370 31.977 31.700 -0.156 0.000 0.779 476 V N -0.799 119.258 119.914 0.239 0.000 2.453 476 V HA -0.167 3.953 4.120 -0.000 0.000 0.247 476 V C 2.330 178.446 176.094 0.036 0.000 1.048 476 V CA 1.198 63.564 62.300 0.110 0.000 1.049 476 V CB -1.077 30.800 31.823 0.091 0.000 0.672 476 V HN 0.050 nan 8.190 nan 0.000 0.457 477 L N 0.308 121.578 121.223 0.079 0.000 2.017 477 L HA -0.121 4.218 4.340 -0.000 0.000 0.208 477 L C 2.617 179.486 176.870 -0.001 0.000 1.073 477 L CA 1.910 56.764 54.840 0.022 0.000 0.745 477 L CB -0.641 41.442 42.059 0.040 0.000 0.894 477 L HN 0.185 nan 8.230 nan 0.000 0.432 478 R N -0.845 119.651 120.500 -0.006 0.000 2.096 478 R HA -0.180 4.160 4.340 -0.000 0.000 0.235 478 R C 2.303 178.560 176.300 -0.072 0.000 1.127 478 R CA 1.746 57.825 56.100 -0.035 0.000 0.968 478 R CB -0.712 29.561 30.300 -0.044 0.000 0.861 478 R HN 0.412 nan 8.270 nan 0.000 0.440 479 L N 1.037 122.207 121.223 -0.088 0.000 2.017 479 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 479 L C 2.124 178.869 176.870 -0.208 0.000 1.073 479 L CA 1.452 56.199 54.840 -0.156 0.000 0.745 479 L CB -0.162 41.804 42.059 -0.156 0.000 0.894 479 L HN 0.166 nan 8.230 nan 0.000 0.432 480 L N -1.191 119.943 121.223 -0.147 0.000 2.083 480 L HA -0.196 4.144 4.340 -0.000 0.000 0.209 480 L C 2.424 179.199 176.870 -0.158 0.000 1.083 480 L CA 0.753 55.505 54.840 -0.148 0.000 0.752 480 L CB -0.507 41.562 42.059 0.016 0.000 0.899 480 L HN 0.138 nan 8.230 nan 0.000 0.433 481 V N -0.555 119.310 119.914 -0.082 0.000 2.407 481 V HA -0.296 3.824 4.120 -0.000 0.000 0.248 481 V C 2.453 178.496 176.094 -0.085 0.000 1.055 481 V CA 1.595 63.866 62.300 -0.049 0.000 1.049 481 V CB -0.526 31.289 31.823 -0.012 0.000 0.662 481 V HN 0.493 nan 8.190 nan 0.000 0.455 482 Q N -0.518 119.209 119.800 -0.121 0.000 2.096 482 Q HA -0.191 4.149 4.340 -0.000 0.000 0.204 482 Q C 2.266 178.171 176.000 -0.159 0.000 0.982 482 Q CA 1.883 57.621 55.803 -0.109 0.000 0.850 482 Q CB -0.226 28.426 28.738 -0.142 0.000 0.901 482 Q HN 0.595 nan 8.270 nan 0.000 0.422 483 I N 0.135 120.468 120.570 -0.396 0.000 2.286 483 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 483 I C 2.670 178.520 176.117 -0.445 0.000 1.104 483 I CA 0.818 61.772 61.300 -0.578 0.000 1.397 483 I CB -0.328 37.054 38.000 -1.029 0.000 1.072 483 I HN 0.170 nan 8.210 nan 0.000 0.417 484 R N 1.156 121.391 120.500 -0.441 0.000 2.091 484 R HA -0.219 4.121 4.340 -0.000 0.000 0.238 484 R C 1.623 177.971 176.300 0.081 0.000 1.136 484 R CA 2.152 58.224 56.100 -0.048 0.000 0.959 484 R CB -0.311 30.071 30.300 0.136 0.000 0.856 484 R HN 0.310 nan 8.270 nan 0.000 0.437 485 D N 0.110 120.542 120.400 0.053 0.000 2.178 485 D HA -0.142 4.498 4.640 -0.000 0.000 0.202 485 D C 1.770 178.178 176.300 0.179 0.000 0.974 485 D CA 1.048 55.123 54.000 0.125 0.000 0.841 485 D CB -0.108 40.744 40.800 0.086 0.000 0.953 485 D HN 0.311 nan 8.370 nan 0.000 0.478 486 E N 0.285 120.588 120.200 0.172 0.000 2.107 486 E HA -0.085 4.264 4.350 -0.000 0.000 0.191 486 E C 1.782 178.506 176.600 0.205 0.000 0.982 486 E CA 1.244 57.772 56.400 0.214 0.000 0.809 486 E CB -0.289 29.597 29.700 0.309 0.000 0.756 486 E HN 0.059 nan 8.360 nan 0.000 0.459 487 T N -0.539 114.126 114.554 0.185 0.000 2.708 487 T HA -0.176 4.173 4.350 -0.000 0.000 0.266 487 T C 1.524 176.364 174.700 0.233 0.000 1.037 487 T CA 1.642 63.863 62.100 0.201 0.000 1.146 487 T CB -0.604 68.403 68.868 0.232 0.000 0.865 487 T HN 0.383 nan 8.240 nan 0.000 0.435 488 H N 1.281 120.440 119.070 0.149 0.000 2.321 488 H HA 0.058 4.614 4.556 -0.000 0.000 0.300 488 H C 2.541 177.948 175.328 0.132 0.000 1.087 488 H CA 1.721 57.846 56.048 0.128 0.000 1.319 488 H CB -0.108 29.721 29.762 0.112 0.000 1.379 488 H HN 0.109 nan 8.280 nan 0.000 0.501 489 R N -0.847 119.740 120.500 0.146 0.000 2.096 489 R HA -0.182 4.158 4.340 -0.000 0.000 0.240 489 R C 2.118 178.497 176.300 0.132 0.000 1.139 489 R CA 1.839 58.005 56.100 0.110 0.000 0.952 489 R CB -0.582 29.822 30.300 0.173 0.000 0.854 489 R HN 0.403 nan 8.270 nan 0.000 0.436 490 F N 1.046 121.022 119.950 0.042 0.000 2.146 490 F HA -0.076 4.450 4.527 -0.000 0.000 0.298 490 F C 2.157 177.959 175.800 0.003 0.000 1.096 490 F CA 1.203 59.238 58.000 0.057 0.000 1.275 490 F CB -0.741 38.297 39.000 0.064 0.000 1.008 490 F HN 0.108 nan 8.300 nan 0.000 0.480 491 A N -0.173 122.557 122.820 -0.149 0.000 1.883 491 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 491 A C 2.381 179.814 177.584 -0.251 0.000 1.186 491 A CA 2.165 54.045 52.037 -0.262 0.000 0.624 491 A CB -1.438 17.494 19.000 -0.113 0.000 0.822 491 A HN 0.261 nan 8.150 nan 0.000 0.444 492 V N 0.944 120.725 119.914 -0.222 0.000 2.515 492 V HA -0.206 3.913 4.120 -0.000 0.000 0.250 492 V C 2.918 178.981 176.094 -0.052 0.000 1.058 492 V CA 2.225 64.457 62.300 -0.113 0.000 1.064 492 V CB -0.641 31.037 31.823 -0.241 0.000 0.675 492 V HN 0.846 nan 8.190 nan 0.000 0.461 493 S N -0.816 114.830 115.700 -0.089 0.000 2.469 493 S HA -0.266 4.204 4.470 -0.000 0.000 0.238 493 S C 1.901 176.425 174.600 -0.126 0.000 0.998 493 S CA 1.361 59.524 58.200 -0.060 0.000 0.957 493 S CB -0.777 62.431 63.200 0.012 0.000 0.764 493 S HN 0.668 nan 8.310 nan 0.000 0.514 494 Y N 2.681 122.753 120.300 -0.380 0.000 2.207 494 Y HA -0.207 4.342 4.550 -0.000 0.000 0.287 494 Y C 2.369 178.054 175.900 -0.359 0.000 1.156 494 Y CA 2.165 59.998 58.100 -0.444 0.000 1.182 494 Y CB -0.459 37.616 38.460 -0.641 0.000 0.979 494 Y HN 0.432 nan 8.280 nan 0.000 0.521 495 H N 0.031 119.071 119.070 -0.049 0.000 2.548 495 H HA 0.122 4.678 4.556 -0.000 0.000 0.268 495 H C 0.972 176.231 175.328 -0.115 0.000 0.975 495 H CA 0.895 56.896 56.048 -0.079 0.000 1.195 495 H CB -0.001 29.764 29.762 0.005 0.000 1.397 495 H HN 0.393 nan 8.280 nan 0.000 0.572 503 S N 2.608 118.303 115.700 -0.007 0.000 2.625 503 S HA 0.375 4.845 4.470 -0.000 0.000 0.271 503 S C 0.165 174.763 174.600 -0.002 0.000 1.161 503 S CA -0.733 57.466 58.200 -0.002 0.000 0.820 503 S CB 1.288 64.489 63.200 0.002 0.000 1.137 503 S HN 0.471 nan 8.310 nan 0.000 0.470 504 L N 1.315 122.542 121.223 0.006 0.000 2.056 504 L HA 0.156 4.496 4.340 -0.000 0.000 0.207 504 L C 2.715 179.591 176.870 0.011 0.000 1.078 504 L CA 1.843 56.688 54.840 0.008 0.000 0.749 504 L CB -0.676 41.402 42.059 0.031 0.000 0.901 504 L HN 0.885 nan 8.230 nan 0.000 0.433 505 R N -0.322 120.187 120.500 0.015 0.000 2.081 505 R HA -0.144 4.195 4.340 -0.000 0.000 0.235 505 R C 2.371 178.673 176.300 0.004 0.000 1.131 505 R CA 1.827 57.935 56.100 0.014 0.000 0.960 505 R CB -0.780 29.529 30.300 0.014 0.000 0.856 505 R HN 0.665 nan 8.270 nan 0.000 0.436 506 S N -0.258 115.441 115.700 -0.001 0.000 2.383 506 S HA -0.069 4.401 4.470 -0.000 0.000 0.227 506 S C 2.126 176.719 174.600 -0.012 0.000 1.026 506 S CA 1.340 59.536 58.200 -0.007 0.000 0.981 506 S CB -0.408 62.786 63.200 -0.010 0.000 0.818 506 S HN 0.138 nan 8.310 nan 0.000 0.472 507 V N 1.770 121.676 119.914 -0.013 0.000 2.515 507 V HA 0.055 4.175 4.120 -0.000 0.000 0.250 507 V C 2.188 178.272 176.094 -0.017 0.000 1.058 507 V CA 1.373 63.661 62.300 -0.019 0.000 1.064 507 V CB -0.678 31.129 31.823 -0.026 0.000 0.675 507 V HN 0.533 nan 8.190 nan 0.000 0.461 508 L N -0.656 120.562 121.223 -0.008 0.000 2.591 508 L HA 0.137 4.477 4.340 -0.000 0.000 0.228 508 L C 0.281 177.150 176.870 -0.002 0.000 1.133 508 L CA -0.041 54.798 54.840 -0.002 0.000 0.880 508 L CB -0.362 41.704 42.059 0.011 0.000 1.033 508 L HN 0.257 nan 8.230 nan 0.000 0.450 509 D N 1.103 121.500 120.400 -0.006 0.000 2.389 509 D HA 0.019 4.659 4.640 -0.000 0.000 0.247 509 D C 0.412 176.707 176.300 -0.009 0.000 1.128 509 D CA 0.237 54.233 54.000 -0.006 0.000 0.884 509 D CB 0.470 41.264 40.800 -0.010 0.000 1.194 509 D HN -0.043 nan 8.370 nan 0.000 0.441 510 N N 0.283 118.979 118.700 -0.006 0.000 2.699 510 N HA -0.186 4.553 4.740 -0.000 0.000 0.256 510 N C -0.631 174.875 175.510 -0.007 0.000 0.993 510 N CA 0.440 53.486 53.050 -0.007 0.000 0.759 510 N CB -1.003 37.476 38.487 -0.013 0.000 0.906 510 N HN 0.261 nan 8.380 nan 0.000 0.541 511 V N -0.587 119.325 119.914 -0.004 0.000 2.513 511 V HA 0.713 4.833 4.120 -0.000 0.000 0.299 511 V C -2.023 174.071 176.094 0.001 0.000 1.035 511 V CA -1.878 60.419 62.300 -0.006 0.000 0.889 511 V CB 1.882 33.696 31.823 -0.015 0.000 0.988 511 V HN 0.045 nan 8.190 nan 0.000 0.440 512 P HA 0.296 nan 4.420 nan 0.000 0.268 512 P C 0.891 178.201 177.300 0.017 0.000 1.204 512 P CA 1.400 64.510 63.100 0.017 0.000 0.768 512 P CB 1.063 32.779 31.700 0.026 0.000 0.842 513 G N 2.931 111.744 108.800 0.023 0.000 2.267 513 G HA2 -0.255 3.704 3.960 -0.000 0.000 0.257 513 G HA3 -0.255 3.704 3.960 -0.000 0.000 0.257 513 G C 0.228 175.137 174.900 0.014 0.000 0.998 513 G CA -0.051 45.060 45.100 0.019 0.000 0.620 513 G HN 0.552 nan 8.290 nan 0.000 0.529 514 I N 2.904 123.481 120.570 0.011 0.000 2.317 514 I HA 0.473 4.643 4.170 -0.000 0.000 0.286 514 I C 1.387 177.511 176.117 0.012 0.000 1.119 514 I CA -0.066 61.240 61.300 0.011 0.000 1.228 514 I CB 0.333 38.339 38.000 0.009 0.000 1.476 514 I HN 0.214 nan 8.210 nan 0.000 0.514 515 G N 5.231 114.039 108.800 0.013 0.000 2.535 515 G HA2 0.266 4.225 3.960 -0.000 0.000 0.282 515 G HA3 0.266 4.225 3.960 -0.000 0.000 0.282 515 G C -1.702 173.206 174.900 0.013 0.000 1.350 515 G CA -0.910 44.198 45.100 0.012 0.000 1.039 515 G HN 0.273 nan 8.290 nan 0.000 0.509 516 P HA -0.149 nan 4.420 nan 0.000 0.216 516 P C 1.986 179.295 177.300 0.014 0.000 1.157 516 P CA 0.999 64.107 63.100 0.013 0.000 0.880 516 P CB 0.103 31.809 31.700 0.011 0.000 0.791 517 I N -0.937 119.641 120.570 0.013 0.000 2.142 517 I HA -0.184 3.986 4.170 -0.000 0.000 0.240 517 I C 2.413 178.539 176.117 0.015 0.000 1.078 517 I CA 1.598 62.905 61.300 0.012 0.000 1.343 517 I CB -1.511 36.495 38.000 0.010 0.000 1.046 517 I HN 0.003 nan 8.210 nan 0.000 0.405 518 R N 0.552 121.061 120.500 0.016 0.000 2.073 518 R HA -0.148 4.192 4.340 -0.000 0.000 0.229 518 R C 2.274 178.592 176.300 0.030 0.000 1.120 518 R CA 1.052 57.163 56.100 0.019 0.000 0.967 518 R CB -0.263 30.047 30.300 0.016 0.000 0.862 518 R HN 0.321 nan 8.270 nan 0.000 0.436 519 K N 1.591 122.007 120.400 0.028 0.000 2.032 519 K HA -0.225 4.095 4.320 -0.000 0.000 0.209 519 K C 2.134 178.760 176.600 0.043 0.000 1.048 519 K CA 1.750 58.058 56.287 0.035 0.000 0.927 519 K CB -0.031 32.484 32.500 0.025 0.000 0.712 519 K HN -0.041 nan 8.250 nan 0.000 0.441 520 K N 0.885 121.305 120.400 0.034 0.000 2.063 520 K HA -0.208 4.112 4.320 -0.000 0.000 0.208 520 K C 1.883 178.508 176.600 0.043 0.000 1.048 520 K CA 1.780 58.087 56.287 0.034 0.000 0.928 520 K CB -0.001 32.513 32.500 0.023 0.000 0.713 520 K HN 0.078 nan 8.250 nan 0.000 0.442 521 K N 0.487 120.909 120.400 0.038 0.000 2.032 521 K HA -0.127 4.192 4.320 -0.000 0.000 0.209 521 K C 2.190 178.831 176.600 0.068 0.000 1.048 521 K CA 1.621 57.930 56.287 0.036 0.000 0.927 521 K CB -0.135 32.372 32.500 0.012 0.000 0.712 521 K HN 0.159 nan 8.250 nan 0.000 0.441 522 L N 0.474 121.759 121.223 0.102 0.000 2.093 522 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 522 L C 2.232 179.255 176.870 0.255 0.000 1.085 522 L CA 0.989 55.961 54.840 0.219 0.000 0.755 522 L CB -0.249 41.934 42.059 0.206 0.000 0.904 522 L HN 0.155 nan 8.230 nan 0.000 0.435 523 I N -0.557 120.104 120.570 0.151 0.000 2.286 523 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 523 I C 2.410 178.590 176.117 0.105 0.000 1.104 523 I CA 1.151 62.528 61.300 0.128 0.000 1.397 523 I CB -0.238 37.809 38.000 0.078 0.000 1.072 523 I HN 0.216 nan 8.210 nan 0.000 0.417 524 E N -0.171 120.075 120.200 0.076 0.000 2.058 524 E HA -0.318 4.032 4.350 -0.000 0.000 0.194 524 E C 2.055 178.669 176.600 0.023 0.000 0.997 524 E CA 1.821 58.246 56.400 0.042 0.000 0.801 524 E CB -0.263 29.456 29.700 0.032 0.000 0.746 524 E HN 0.555 nan 8.360 nan 0.000 0.450 525 H N -0.870 118.141 119.070 -0.098 0.000 2.299 525 H HA -0.095 4.460 4.556 -0.000 0.000 0.302 525 H C 1.563 176.697 175.328 -0.324 0.000 1.078 525 H CA 1.799 57.681 56.048 -0.277 0.000 1.323 525 H CB 0.046 29.528 29.762 -0.466 0.000 1.381 525 H HN 0.051 nan 8.280 nan 0.000 0.498 526 F N -1.077 118.967 119.950 0.157 0.000 2.374 526 F HA 0.203 4.730 4.527 -0.000 0.000 0.291 526 F C 2.459 178.276 175.800 0.028 0.000 1.084 526 F CA 0.959 59.013 58.000 0.090 0.000 1.413 526 F CB -0.124 38.950 39.000 0.125 0.000 1.099 526 F HN 0.464 nan 8.300 nan 0.000 0.534 527 G N -0.095 108.826 108.800 0.202 0.000 2.435 527 G HA2 -0.300 3.659 3.960 -0.000 0.000 0.245 527 G HA3 -0.300 3.659 3.960 -0.000 0.000 0.245 527 G C 0.390 175.349 174.900 0.098 0.000 1.073 527 G CA 0.591 45.755 45.100 0.107 0.000 0.638 527 G HN 0.824 nan 8.290 nan 0.000 0.521 528 S N -1.227 114.545 115.700 0.121 0.000 2.537 528 S HA 0.669 5.139 4.470 -0.000 0.000 0.270 528 S C 0.620 175.249 174.600 0.050 0.000 1.142 528 S CA 0.041 58.283 58.200 0.070 0.000 0.870 528 S CB 1.590 64.821 63.200 0.052 0.000 1.112 528 S HN 0.750 nan 8.310 nan 0.000 0.466 529 L N 1.907 123.139 121.223 0.014 0.000 2.051 529 L HA -0.092 4.248 4.340 -0.000 0.000 0.214 529 L C 2.652 179.506 176.870 -0.027 0.000 1.076 529 L CA 2.503 57.329 54.840 -0.022 0.000 0.758 529 L CB -1.299 40.749 42.059 -0.018 0.000 0.890 529 L HN 1.062 nan 8.230 nan 0.000 0.433 530 E N -1.040 119.160 120.200 0.000 0.000 2.058 530 E HA -0.237 4.113 4.350 -0.000 0.000 0.194 530 E C 1.971 178.581 176.600 0.016 0.000 0.997 530 E CA 1.381 57.784 56.400 0.006 0.000 0.801 530 E CB 0.061 29.771 29.700 0.017 0.000 0.746 530 E HN 0.485 nan 8.360 nan 0.000 0.450 531 N N 0.645 119.378 118.700 0.056 0.000 2.058 531 N HA -0.171 4.569 4.740 -0.000 0.000 0.191 531 N C 1.998 177.541 175.510 0.055 0.000 1.037 531 N CA 1.152 54.282 53.050 0.133 0.000 0.848 531 N CB -0.390 38.249 38.487 0.252 0.000 1.021 531 N HN 0.275 nan 8.380 nan 0.000 0.422 532 I N 1.159 121.623 120.570 -0.177 0.000 2.361 532 I HA -0.187 3.982 4.170 -0.000 0.000 0.251 532 I C 1.999 177.878 176.117 -0.396 0.000 1.133 532 I CA 1.018 61.857 61.300 -0.768 0.000 1.413 532 I CB 0.100 37.609 38.000 -0.818 0.000 1.073 532 I HN 0.063 nan 8.210 nan 0.000 0.424 533 R N 0.099 120.487 120.500 -0.187 0.000 2.189 533 R HA -0.092 4.248 4.340 -0.000 0.000 0.223 533 R C 2.211 178.478 176.300 -0.056 0.000 1.092 533 R CA 1.371 57.409 56.100 -0.104 0.000 0.989 533 R CB -0.250 30.014 30.300 -0.060 0.000 0.876 533 R HN 0.497 nan 8.270 nan 0.000 0.457 534 S N -0.308 115.374 115.700 -0.029 0.000 2.603 534 S HA 0.169 4.639 4.470 -0.000 0.000 0.220 534 S C 0.720 175.345 174.600 0.041 0.000 0.967 534 S CA -0.140 58.072 58.200 0.019 0.000 0.920 534 S CB 0.375 63.605 63.200 0.049 0.000 0.773 534 S HN 0.210 nan 8.310 nan 0.000 0.529 535 A N 2.255 125.083 122.820 0.014 0.000 2.301 535 A HA 0.682 5.002 4.320 -0.000 0.000 0.312 535 A C 0.561 178.174 177.584 0.047 0.000 1.182 535 A CA -0.415 51.674 52.037 0.087 0.000 0.826 535 A CB 0.677 19.749 19.000 0.120 0.000 1.134 535 A HN 0.607 nan 8.150 nan 0.000 0.501 536 S N 1.775 117.523 115.700 0.080 0.000 2.584 536 S HA 0.178 4.648 4.470 -0.000 0.000 0.270 536 S C 1.085 175.716 174.600 0.052 0.000 1.346 536 S CA 0.067 58.301 58.200 0.057 0.000 1.018 536 S CB 0.402 63.638 63.200 0.060 0.000 0.899 536 S HN 1.369 nan 8.310 nan 0.000 0.542 537 L N 0.917 122.161 121.223 0.035 0.000 2.079 537 L HA -0.064 4.276 4.340 -0.000 0.000 0.210 537 L C 2.148 179.040 176.870 0.038 0.000 1.081 537 L CA 2.032 56.890 54.840 0.030 0.000 0.752 537 L CB -1.140 40.934 42.059 0.025 0.000 0.896 537 L HN 0.802 nan 8.230 nan 0.000 0.433 538 E N -0.132 120.093 120.200 0.041 0.000 2.106 538 E HA -0.225 4.125 4.350 -0.000 0.000 0.192 538 E C 2.081 178.709 176.600 0.046 0.000 0.984 538 E CA 1.393 57.815 56.400 0.037 0.000 0.806 538 E CB -0.272 29.448 29.700 0.034 0.000 0.750 538 E HN 0.739 nan 8.360 nan 0.000 0.458 539 E N 0.646 120.892 120.200 0.076 0.000 2.028 539 E HA -0.176 4.173 4.350 -0.000 0.000 0.191 539 E C 1.986 178.642 176.600 0.093 0.000 0.988 539 E CA 1.104 57.563 56.400 0.098 0.000 0.799 539 E CB -0.151 29.663 29.700 0.189 0.000 0.755 539 E HN 0.237 nan 8.360 nan 0.000 0.447 540 I N 1.323 121.985 120.570 0.153 0.000 2.208 540 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 540 I C 2.649 178.796 176.117 0.050 0.000 1.097 540 I CA 1.084 62.473 61.300 0.149 0.000 1.363 540 I CB -0.415 37.628 38.000 0.072 0.000 1.051 540 I HN 0.220 nan 8.210 nan 0.000 0.413 541 A N 0.772 123.610 122.820 0.030 0.000 1.902 541 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 541 A C 2.430 180.010 177.584 -0.006 0.000 1.181 541 A CA 1.516 53.560 52.037 0.011 0.000 0.623 541 A CB -0.537 18.471 19.000 0.013 0.000 0.818 541 A HN 0.324 nan 8.150 nan 0.000 0.443 542 R N -0.774 119.717 120.500 -0.015 0.000 2.115 542 R HA -0.035 4.305 4.340 -0.000 0.000 0.226 542 R C 2.000 178.254 176.300 -0.075 0.000 1.100 542 R CA 1.220 57.300 56.100 -0.034 0.000 0.980 542 R CB -0.402 29.882 30.300 -0.027 0.000 0.875 542 R HN 0.408 nan 8.270 nan 0.000 0.445 543 V N 1.907 121.740 119.914 -0.135 0.000 2.343 543 V HA -0.227 3.893 4.120 -0.000 0.000 0.247 543 V C 2.132 178.174 176.094 -0.086 0.000 1.051 543 V CA 2.056 64.230 62.300 -0.210 0.000 1.036 543 V CB -0.392 31.220 31.823 -0.353 0.000 0.654 543 V HN 0.441 nan 8.190 nan 0.000 0.451 544 I N -2.684 117.863 120.570 -0.038 0.000 4.057 544 I HA 0.554 4.724 4.170 -0.000 0.000 0.334 544 I C 1.329 177.441 176.117 -0.009 0.000 1.308 544 I CA 0.686 61.978 61.300 -0.013 0.000 1.125 544 I CB 0.250 38.253 38.000 0.005 0.000 1.034 544 I HN 0.323 nan 8.210 nan 0.000 0.401 545 G N 1.881 110.674 108.800 -0.012 0.000 2.225 545 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.264 545 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.264 545 G C 0.092 174.992 174.900 -0.001 0.000 1.060 545 G CA 0.390 45.486 45.100 -0.007 0.000 0.833 545 G HN 0.673 nan 8.290 nan 0.000 0.498 546 S N -1.433 114.267 115.700 0.001 0.000 2.599 546 S HA 0.564 5.033 4.470 -0.000 0.000 0.269 546 S C 1.247 175.850 174.600 0.005 0.000 1.135 546 S CA 0.697 58.899 58.200 0.004 0.000 1.027 546 S CB 0.732 63.935 63.200 0.005 0.000 1.129 546 S HN 0.477 nan 8.310 nan 0.000 0.458 547 T N 3.510 118.068 114.554 0.006 0.000 2.746 547 T HA -0.085 4.265 4.350 -0.000 0.000 0.267 547 T C 1.703 176.409 174.700 0.009 0.000 1.039 547 T CA 1.240 63.345 62.100 0.009 0.000 1.142 547 T CB -0.207 68.667 68.868 0.010 0.000 0.866 547 T HN 0.678 nan 8.240 nan 0.000 0.444 548 E N 0.622 120.828 120.200 0.009 0.000 2.033 548 E HA -0.137 4.212 4.350 -0.000 0.000 0.199 548 E C 2.237 178.840 176.600 0.005 0.000 1.011 548 E CA 1.310 57.717 56.400 0.011 0.000 0.815 548 E CB -0.318 29.390 29.700 0.014 0.000 0.755 548 E HN 0.498 nan 8.360 nan 0.000 0.451 549 I N 0.855 121.427 120.570 0.003 0.000 2.315 549 I HA -0.235 3.935 4.170 -0.000 0.000 0.248 549 I C 2.573 178.682 176.117 -0.013 0.000 1.117 549 I CA 0.840 62.137 61.300 -0.005 0.000 1.404 549 I CB -0.319 37.682 38.000 0.002 0.000 1.071 549 I HN 0.047 nan 8.210 nan 0.000 0.419 550 A N 1.065 123.882 122.820 -0.004 0.000 1.908 550 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 550 A C 2.412 179.988 177.584 -0.013 0.000 1.181 550 A CA 1.619 53.654 52.037 -0.005 0.000 0.627 550 A CB -0.586 18.419 19.000 0.007 0.000 0.818 550 A HN 0.336 nan 8.150 nan 0.000 0.445 551 R N -1.342 119.153 120.500 -0.008 0.000 2.081 551 R HA -0.132 4.208 4.340 -0.000 0.000 0.235 551 R C 2.440 178.716 176.300 -0.041 0.000 1.131 551 R CA 1.518 57.614 56.100 -0.006 0.000 0.960 551 R CB -0.272 30.035 30.300 0.013 0.000 0.856 551 R HN 0.435 nan 8.270 nan 0.000 0.436 552 R N 1.022 121.478 120.500 -0.074 0.000 2.075 552 R HA -0.075 4.265 4.340 -0.000 0.000 0.232 552 R C 1.978 178.209 176.300 -0.114 0.000 1.126 552 R CA 1.296 57.304 56.100 -0.154 0.000 0.963 552 R CB -0.759 29.447 30.300 -0.158 0.000 0.858 552 R HN 0.018 nan 8.270 nan 0.000 0.435 553 V N 0.851 120.723 119.914 -0.069 0.000 2.287 553 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 553 V C 2.361 178.420 176.094 -0.059 0.000 1.053 553 V CA 1.996 64.260 62.300 -0.060 0.000 1.027 553 V CB -0.476 31.316 31.823 -0.052 0.000 0.646 553 V HN 0.315 nan 8.190 nan 0.000 0.447 554 L N -0.382 120.813 121.223 -0.047 0.000 2.093 554 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 554 L C 2.370 179.232 176.870 -0.013 0.000 1.085 554 L CA 1.475 56.296 54.840 -0.032 0.000 0.755 554 L CB -0.677 41.375 42.059 -0.011 0.000 0.904 554 L HN 0.372 nan 8.230 nan 0.000 0.435 555 D N 0.285 120.676 120.400 -0.014 0.000 2.117 555 D HA -0.148 4.492 4.640 -0.000 0.000 0.198 555 D C 2.254 178.574 176.300 0.033 0.000 0.982 555 D CA 1.208 55.221 54.000 0.021 0.000 0.828 555 D CB -0.099 40.710 40.800 0.015 0.000 0.967 555 D HN 0.284 nan 8.370 nan 0.000 0.464 556 I N 0.503 121.072 120.570 -0.002 0.000 2.264 556 I HA -0.247 3.923 4.170 -0.000 0.000 0.248 556 I C 2.265 178.375 176.117 -0.011 0.000 1.111 556 I CA 0.794 62.096 61.300 0.004 0.000 1.382 556 I CB -0.109 37.878 38.000 -0.022 0.000 1.060 556 I HN -0.020 nan 8.210 nan 0.000 0.418 557 L N 0.094 121.301 121.223 -0.025 0.000 2.179 557 L HA 0.110 4.449 4.340 -0.000 0.000 0.208 557 L C 1.349 178.208 176.870 -0.018 0.000 1.096 557 L CA 0.534 55.354 54.840 -0.033 0.000 0.779 557 L CB -0.944 41.082 42.059 -0.056 0.000 0.922 557 L HN 0.471 nan 8.230 nan 0.000 0.443 558 G N 0.000 108.798 108.800 -0.004 0.000 5.446 558 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 558 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 558 G CA 0.000 45.105 45.100 0.008 0.000 0.502 558 G HN 0.000 nan 8.290 nan 0.000 0.925