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 2nrw_1_A DATA FIRST_RESID 341 DATA SEQUENCE GLRKEALEEL MKLLNMKDFP YRIEGIDISH XXXXXTVASL VVFEDGFPKK DATA SEQUENCE GDYRRYKIEQ XXXDDYESIR TVVKRRYSKH PLPNLLFVDG GIGQVNAAIE DATA SEQUENCE ALKEIGKDCP VVGLAKKEET VVFENREIHL PHDHPVLRLL VQIRDETHRF DATA SEQUENCE AVSYHRXXXX XESLRSVLDN VPGIGPIRKK KLIEHFGSLE NIRSASLEEI DATA SEQUENCE ARVIGSTEIA RRVLDIL 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 3.967 3.960 0.011 0.000 0.244 341 G C 0.000 174.823 174.900 -0.128 0.000 0.946 341 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 342 L N 3.059 124.153 121.223 -0.214 0.000 2.326 342 L HA 0.526 4.872 4.340 0.011 0.000 0.278 342 L C 0.803 177.523 176.870 -0.251 0.000 1.092 342 L CA -1.122 53.555 54.840 -0.273 0.000 0.810 342 L CB 0.877 42.705 42.059 -0.385 0.000 1.153 342 L HN 0.377 nan 8.230 nan 0.000 0.439 343 R N 2.612 123.000 120.500 -0.187 0.000 2.537 343 R HA 0.083 4.429 4.340 0.011 0.000 0.280 343 R C 0.542 176.773 176.300 -0.114 0.000 1.058 343 R CA -0.290 55.726 56.100 -0.140 0.000 1.057 343 R CB 0.679 30.921 30.300 -0.098 0.000 0.973 343 R HN 0.618 nan 8.270 nan 0.000 0.438 344 K N 1.642 122.007 120.400 -0.059 0.000 2.097 344 K HA -0.126 4.200 4.320 0.011 0.000 0.205 344 K C 1.551 178.220 176.600 0.114 0.000 1.050 344 K CA 1.053 57.379 56.287 0.066 0.000 0.938 344 K CB 0.207 32.770 32.500 0.104 0.000 0.718 344 K HN 0.455 nan 8.250 nan 0.000 0.442 345 E N 0.581 120.808 120.200 0.045 0.000 2.153 345 E HA -0.138 4.219 4.350 0.011 0.000 0.194 345 E C 1.907 178.499 176.600 -0.013 0.000 0.988 345 E CA 0.966 57.387 56.400 0.036 0.000 0.811 345 E CB -0.088 29.616 29.700 0.006 0.000 0.746 345 E HN 0.301 nan 8.360 nan 0.000 0.466 346 A N 0.785 123.569 122.820 -0.061 0.000 1.968 346 A HA -0.072 4.255 4.320 0.011 0.000 0.217 346 A C 2.324 179.819 177.584 -0.149 0.000 1.169 346 A CA 0.643 52.618 52.037 -0.102 0.000 0.638 346 A CB -0.473 18.451 19.000 -0.126 0.000 0.812 346 A HN 0.162 nan 8.150 nan 0.000 0.446 347 L N -0.868 120.245 121.223 -0.183 0.000 2.027 347 L HA -0.197 4.149 4.340 0.011 0.000 0.206 347 L C 2.646 179.258 176.870 -0.431 0.000 1.074 347 L CA 1.777 56.389 54.840 -0.380 0.000 0.745 347 L CB -0.468 41.294 42.059 -0.494 0.000 0.898 347 L HN 0.493 nan 8.230 nan 0.000 0.433 348 E N 0.907 121.035 120.200 -0.120 0.000 2.058 348 E HA -0.271 4.086 4.350 0.011 0.000 0.194 348 E C 1.933 178.519 176.600 -0.024 0.000 0.997 348 E CA 1.773 58.215 56.400 0.069 0.000 0.801 348 E CB -0.040 29.798 29.700 0.231 0.000 0.746 348 E HN 0.416 nan 8.360 nan 0.000 0.450 349 E N -0.352 119.824 120.200 -0.040 0.000 2.160 349 E HA -0.181 4.176 4.350 0.011 0.000 0.195 349 E C 2.064 178.627 176.600 -0.062 0.000 0.991 349 E CA 1.108 57.487 56.400 -0.034 0.000 0.810 349 E CB -0.226 29.457 29.700 -0.029 0.000 0.742 349 E HN 0.287 nan 8.360 nan 0.000 0.466 350 L N 0.444 121.588 121.223 -0.130 0.000 2.056 350 L HA -0.113 4.233 4.340 0.011 0.000 0.207 350 L C 2.210 178.958 176.870 -0.203 0.000 1.078 350 L CA 1.597 56.329 54.840 -0.180 0.000 0.749 350 L CB -0.307 41.615 42.059 -0.228 0.000 0.901 350 L HN 0.158 nan 8.230 nan 0.000 0.433 351 M N -0.534 118.948 119.600 -0.197 0.000 2.073 351 M HA -0.306 4.180 4.480 0.011 0.000 0.258 351 M C 2.271 178.518 176.300 -0.088 0.000 1.070 351 M CA 2.174 57.387 55.300 -0.145 0.000 1.103 351 M CB -0.155 32.389 32.600 -0.093 0.000 1.321 351 M HN 0.252 nan 8.290 nan 0.000 0.405 352 K N 0.036 120.405 120.400 -0.051 0.000 2.002 352 K HA -0.208 4.118 4.320 0.011 0.000 0.209 352 K C 1.909 178.485 176.600 -0.041 0.000 1.048 352 K CA 1.638 57.912 56.287 -0.023 0.000 0.930 352 K CB -0.589 31.911 32.500 0.000 0.000 0.714 352 K HN 0.281 nan 8.250 nan 0.000 0.438 353 L N 1.434 122.619 121.223 -0.062 0.000 2.013 353 L HA -0.173 4.173 4.340 0.011 0.000 0.212 353 L C 1.736 178.534 176.870 -0.119 0.000 1.073 353 L CA 1.734 56.527 54.840 -0.078 0.000 0.753 353 L CB -0.247 41.748 42.059 -0.105 0.000 0.890 353 L HN 0.153 nan 8.230 nan 0.000 0.432 354 L N -0.473 120.617 121.223 -0.222 0.000 2.599 354 L HA 0.066 4.413 4.340 0.011 0.000 0.230 354 L C 0.371 177.183 176.870 -0.097 0.000 1.141 354 L CA 0.320 54.942 54.840 -0.363 0.000 0.877 354 L CB -0.885 40.628 42.059 -0.911 0.000 1.009 354 L HN 0.449 nan 8.230 nan 0.000 0.447 355 N N -0.016 118.663 118.700 -0.035 0.000 2.716 355 N HA -0.215 4.532 4.740 0.011 0.000 0.250 355 N C -0.033 175.504 175.510 0.044 0.000 1.033 355 N CA 0.259 53.325 53.050 0.026 0.000 0.727 355 N CB -0.984 37.542 38.487 0.064 0.000 0.950 355 N HN 0.370 nan 8.380 nan 0.000 0.541 356 M N 0.350 119.951 119.600 0.001 0.000 2.243 356 M HA 0.041 4.528 4.480 0.011 0.000 0.341 356 M C 1.803 178.129 176.300 0.044 0.000 1.130 356 M CA 0.318 55.636 55.300 0.030 0.000 1.162 356 M CB 0.875 33.464 32.600 -0.018 0.000 1.497 356 M HN 0.166 nan 8.290 nan 0.000 0.456 357 K N 1.167 121.601 120.400 0.057 0.000 2.116 357 K HA -0.049 4.277 4.320 0.011 0.000 0.203 357 K C -0.384 176.257 176.600 0.067 0.000 1.052 357 K CA 1.069 57.389 56.287 0.055 0.000 0.952 357 K CB 0.430 32.960 32.500 0.049 0.000 0.729 357 K HN 0.619 nan 8.250 nan 0.000 0.446 358 D N -0.188 120.257 120.400 0.075 0.000 2.248 358 D HA 0.088 4.735 4.640 0.011 0.000 0.246 358 D C -0.897 175.489 176.300 0.143 0.000 1.027 358 D CA -0.608 53.459 54.000 0.111 0.000 0.853 358 D CB 1.027 41.886 40.800 0.098 0.000 1.243 358 D HN -0.018 nan 8.370 nan 0.000 0.462 359 F N 3.319 123.293 119.950 0.040 0.000 2.608 359 F HA 0.092 4.626 4.527 0.011 0.000 0.380 359 F C -1.474 174.373 175.800 0.077 0.000 1.083 359 F CA -1.141 56.891 58.000 0.053 0.000 1.266 359 F CB 0.706 39.751 39.000 0.074 0.000 1.076 359 F HN 0.084 nan 8.300 nan 0.000 0.574 360 P HA -0.020 nan 4.420 nan 0.000 0.230 360 P C -0.016 177.244 177.300 -0.067 0.000 1.791 360 P CA 0.397 63.371 63.100 -0.210 0.000 1.020 360 P CB -0.495 31.017 31.700 -0.312 0.000 1.977 361 Y N 2.338 122.732 120.300 0.157 0.000 2.163 361 Y HA -0.041 4.515 4.550 0.011 0.000 0.288 361 Y C 1.172 177.172 175.900 0.167 0.000 1.136 361 Y CA 1.117 59.385 58.100 0.281 0.000 1.147 361 Y CB 0.372 39.016 38.460 0.307 0.000 0.987 361 Y HN -0.004 nan 8.280 nan 0.000 0.509 362 R N 1.343 122.020 120.500 0.295 0.000 2.343 362 R HA 0.484 4.830 4.340 0.011 0.000 0.320 362 R C -1.793 174.588 176.300 0.135 0.000 0.956 362 R CA -0.408 55.812 56.100 0.201 0.000 0.836 362 R CB 0.586 31.046 30.300 0.265 0.000 1.151 362 R HN 0.211 nan 8.270 nan 0.000 0.450 363 I N 3.236 123.884 120.570 0.130 0.000 2.465 363 I HA 0.322 4.499 4.170 0.011 0.000 0.291 363 I C -0.369 175.861 176.117 0.188 0.000 1.014 363 I CA -0.736 60.641 61.300 0.128 0.000 1.093 363 I CB 2.270 40.309 38.000 0.066 0.000 1.267 363 I HN 0.510 nan 8.210 nan 0.000 0.431 364 E N 3.533 123.835 120.200 0.170 0.000 2.207 364 E HA 0.671 5.028 4.350 0.011 0.000 0.270 364 E C -0.395 176.319 176.600 0.191 0.000 0.927 364 E CA -0.786 55.713 56.400 0.166 0.000 0.799 364 E CB 2.547 32.355 29.700 0.179 0.000 1.172 364 E HN 0.763 nan 8.360 nan 0.000 0.404 365 G N 2.118 111.015 108.800 0.162 0.000 2.566 365 G HA2 0.631 4.598 3.960 0.011 0.000 0.311 365 G HA3 0.631 4.598 3.960 0.011 0.000 0.311 365 G C -0.736 174.246 174.900 0.137 0.000 1.322 365 G CA -0.480 44.761 45.100 0.235 0.000 0.969 365 G HN 0.370 nan 8.290 nan 0.000 0.490 366 I N 1.165 121.819 120.570 0.139 0.000 2.509 366 I HA 0.399 4.576 4.170 0.011 0.000 0.293 366 I C -1.221 174.901 176.117 0.007 0.000 1.020 366 I CA -0.767 60.561 61.300 0.046 0.000 1.088 366 I CB 2.560 40.560 38.000 -0.001 0.000 1.267 366 I HN 0.489 nan 8.210 nan 0.000 0.430 367 D N 5.738 126.116 120.400 -0.037 0.000 2.619 367 D HA 0.525 5.172 4.640 0.011 0.000 0.241 367 D C -1.211 175.025 176.300 -0.108 0.000 1.087 367 D CA -0.415 53.524 54.000 -0.102 0.000 0.851 367 D CB 1.776 42.454 40.800 -0.205 0.000 1.474 367 D HN 0.179 nan 8.370 nan 0.000 0.478 368 I N 2.429 122.925 120.570 -0.123 0.000 2.378 368 I HA 0.402 4.578 4.170 0.011 0.000 0.291 368 I C -0.299 175.661 176.117 -0.262 0.000 0.992 368 I CA -0.581 60.605 61.300 -0.189 0.000 1.154 368 I CB 0.913 38.807 38.000 -0.178 0.000 1.315 368 I HN 0.343 nan 8.210 nan 0.000 0.448 369 S N 5.289 120.784 115.700 -0.342 0.000 2.570 369 S HA 0.602 5.079 4.470 0.011 0.000 0.286 369 S C -0.461 173.877 174.600 -0.436 0.000 1.099 369 S CA -0.636 57.363 58.200 -0.335 0.000 0.913 369 S CB 2.220 65.309 63.200 -0.185 0.000 1.085 369 S HN 0.485 nan 8.310 nan 0.000 0.480 377 V N 1.897 121.657 119.914 -0.256 0.000 2.540 377 V HA 0.867 4.994 4.120 0.011 0.000 0.302 377 V C 0.228 176.191 176.094 -0.218 0.000 1.035 377 V CA -0.972 61.145 62.300 -0.305 0.000 0.873 377 V CB 1.778 33.197 31.823 -0.673 0.000 0.992 377 V HN 1.159 nan 8.190 nan 0.000 0.428 378 A N 3.230 125.995 122.820 -0.093 0.000 2.301 378 A HA 0.724 5.050 4.320 0.011 0.000 0.298 378 A C 0.232 177.832 177.584 0.028 0.000 1.185 378 A CA -0.245 51.771 52.037 -0.034 0.000 0.830 378 A CB 0.555 19.556 19.000 0.000 0.000 1.112 378 A HN 0.743 nan 8.150 nan 0.000 0.508 379 S N 1.633 117.332 115.700 -0.001 0.000 2.433 379 S HA 0.507 4.984 4.470 0.011 0.000 0.310 379 S C -0.594 174.113 174.600 0.178 0.000 1.097 379 S CA -0.317 57.939 58.200 0.092 0.000 1.103 379 S CB 0.801 63.989 63.200 -0.020 0.000 0.992 379 S HN 0.670 nan 8.310 nan 0.000 0.469 380 L N 5.880 127.258 121.223 0.259 0.000 2.305 380 L HA 0.755 5.102 4.340 0.011 0.000 0.284 380 L C -0.474 176.282 176.870 -0.191 0.000 1.013 380 L CA -0.601 54.295 54.840 0.092 0.000 0.819 380 L CB 1.060 43.214 42.059 0.158 0.000 1.227 380 L HN 0.508 nan 8.230 nan 0.000 0.417 381 V N 3.303 122.999 119.914 -0.364 0.000 2.881 381 V HA 0.800 4.927 4.120 0.011 0.000 0.316 381 V C -0.899 174.930 176.094 -0.440 0.000 1.070 381 V CA -0.554 61.184 62.300 -0.936 0.000 0.976 381 V CB 2.024 33.249 31.823 -0.995 0.000 1.038 381 V HN 0.488 nan 8.190 nan 0.000 0.446 382 V N 3.325 122.980 119.914 -0.432 0.000 2.577 382 V HA 0.559 4.685 4.120 0.011 0.000 0.303 382 V C -1.016 174.927 176.094 -0.253 0.000 1.042 382 V CA -0.177 62.057 62.300 -0.109 0.000 0.872 382 V CB 1.501 33.345 31.823 0.035 0.000 0.998 382 V HN 0.819 nan 8.190 nan 0.000 0.423 383 F N 2.441 122.403 119.950 0.019 0.000 2.458 383 F HA 0.577 5.111 4.527 0.011 0.000 0.336 383 F C 0.328 176.107 175.800 -0.035 0.000 1.114 383 F CA -0.448 57.550 58.000 -0.004 0.000 0.987 383 F CB 1.824 40.782 39.000 -0.070 0.000 1.130 383 F HN 0.469 nan 8.300 nan 0.000 0.458 384 E N 2.657 122.919 120.200 0.103 0.000 2.182 384 E HA 0.180 4.536 4.350 0.011 0.000 0.258 384 E C -0.888 175.587 176.600 -0.209 0.000 0.879 384 E CA -0.364 55.988 56.400 -0.080 0.000 0.754 384 E CB 0.752 30.478 29.700 0.043 0.000 1.162 384 E HN 0.664 nan 8.360 nan 0.000 0.419 385 D N 3.662 123.689 120.400 -0.622 0.000 2.772 385 D HA -0.207 4.440 4.640 0.011 0.000 0.233 385 D C 0.706 176.890 176.300 -0.193 0.000 1.143 385 D CA 1.960 55.733 54.000 -0.379 0.000 0.700 385 D CB -1.169 39.502 40.800 -0.215 0.000 1.076 385 D HN 0.967 nan 8.370 nan 0.000 0.430 386 G N -1.613 107.086 108.800 -0.168 0.000 2.212 386 G HA2 -0.335 3.632 3.960 0.011 0.000 0.266 386 G HA3 -0.335 3.632 3.960 0.011 0.000 0.266 386 G C 0.311 175.121 174.900 -0.149 0.000 0.978 386 G CA 0.293 45.261 45.100 -0.220 0.000 0.632 386 G HN 0.435 nan 8.290 nan 0.000 0.537 387 F N 2.108 122.127 119.950 0.115 0.000 2.411 387 F HA 0.520 5.054 4.527 0.010 0.000 0.350 387 F C -1.788 174.033 175.800 0.035 0.000 1.114 387 F CA -2.601 55.451 58.000 0.087 0.000 1.135 387 F CB 1.400 40.406 39.000 0.010 0.000 1.120 387 F HN -0.174 nan 8.300 nan 0.000 0.495 388 P HA 0.074 nan 4.420 nan 0.000 0.271 388 P C -0.866 176.354 177.300 -0.133 0.000 1.226 388 P CA -0.291 62.653 63.100 -0.260 0.000 0.765 388 P CB 0.473 32.044 31.700 -0.215 0.000 0.835 389 K N 3.608 123.928 120.400 -0.133 0.000 2.356 389 K HA 0.154 4.480 4.320 0.011 0.000 0.243 389 K C 0.992 177.378 176.600 -0.357 0.000 1.072 389 K CA -0.373 55.829 56.287 -0.141 0.000 1.014 389 K CB 0.563 33.042 32.500 -0.034 0.000 1.523 389 K HN 0.312 nan 8.250 nan 0.000 0.455 390 K N 0.415 120.432 120.400 -0.639 0.000 2.211 390 K HA -0.096 4.231 4.320 0.011 0.000 0.203 390 K C 1.769 177.955 176.600 -0.689 0.000 1.050 390 K CA 1.107 56.671 56.287 -1.206 0.000 0.945 390 K CB 0.168 32.167 32.500 -0.834 0.000 0.732 390 K HN 0.582 nan 8.250 nan 0.000 0.451 391 G N 1.297 109.891 108.800 -0.344 0.000 2.559 391 G HA2 -0.179 3.788 3.960 0.011 0.000 0.216 391 G HA3 -0.179 3.788 3.960 0.011 0.000 0.216 391 G C 0.791 175.628 174.900 -0.106 0.000 1.126 391 G CA 0.508 45.499 45.100 -0.182 0.000 0.778 391 G HN 0.176 nan 8.290 nan 0.000 0.543 392 D N -1.160 119.189 120.400 -0.084 0.000 2.360 392 D HA 0.134 4.780 4.640 0.011 0.000 0.210 392 D C 0.063 176.415 176.300 0.086 0.000 1.047 392 D CA -0.419 53.593 54.000 0.019 0.000 0.854 392 D CB 0.141 40.969 40.800 0.046 0.000 0.936 392 D HN 0.141 nan 8.370 nan 0.000 0.514 393 Y N 1.346 121.497 120.300 -0.248 0.000 2.578 393 Y HA 0.251 4.807 4.550 0.010 0.000 0.339 393 Y C 1.269 177.083 175.900 -0.143 0.000 1.231 393 Y CA -0.049 57.832 58.100 -0.364 0.000 1.461 393 Y CB 0.375 38.268 38.460 -0.944 0.000 1.323 393 Y HN -0.296 nan 8.280 nan 0.000 0.590 394 R N 1.988 122.566 120.500 0.129 0.000 2.740 394 R HA 0.536 4.883 4.340 0.011 0.000 0.273 394 R C -0.816 175.584 176.300 0.167 0.000 0.998 394 R CA -1.114 55.023 56.100 0.062 0.000 0.900 394 R CB 2.470 32.663 30.300 -0.179 0.000 1.223 394 R HN 0.694 nan 8.270 nan 0.000 0.466 395 R N 1.242 121.722 120.500 -0.032 0.000 2.670 395 R HA 0.494 4.840 4.340 0.011 0.000 0.289 395 R C -1.023 175.122 176.300 -0.259 0.000 0.965 395 R CA -0.702 55.380 56.100 -0.029 0.000 0.899 395 R CB 1.878 32.218 30.300 0.067 0.000 1.173 395 R HN 0.479 nan 8.270 nan 0.000 0.456 396 Y N 1.181 121.466 120.300 -0.025 0.000 2.350 396 Y HA 0.314 4.869 4.550 0.010 0.000 0.338 396 Y C -0.227 175.632 175.900 -0.069 0.000 0.961 396 Y CA -0.944 57.135 58.100 -0.035 0.000 1.100 396 Y CB 1.927 40.356 38.460 -0.053 0.000 1.179 396 Y HN 0.216 nan 8.280 nan 0.000 0.454 397 K N 4.389 124.844 120.400 0.092 0.000 2.248 397 K HA 0.532 4.859 4.320 0.011 0.000 0.281 397 K C -1.255 175.374 176.600 0.048 0.000 1.054 397 K CA -0.335 55.973 56.287 0.035 0.000 0.903 397 K CB 0.870 33.400 32.500 0.049 0.000 1.077 397 K HN 0.446 nan 8.250 nan 0.000 0.474 398 I N 2.443 123.021 120.570 0.014 0.000 2.328 398 I HA 0.112 4.289 4.170 0.011 0.000 0.287 398 I C 0.236 176.364 176.117 0.019 0.000 1.012 398 I CA -0.345 60.965 61.300 0.015 0.000 1.195 398 I CB 1.177 39.174 38.000 -0.005 0.000 1.350 398 I HN 0.432 nan 8.210 nan 0.000 0.464 399 E N 6.286 126.502 120.200 0.026 0.000 2.289 399 E HA 0.370 4.727 4.350 0.011 0.000 0.278 399 E C -0.646 175.970 176.600 0.027 0.000 1.032 399 E CA -0.167 56.250 56.400 0.028 0.000 0.854 399 E CB 1.335 31.052 29.700 0.029 0.000 1.046 399 E HN 0.565 nan 8.360 nan 0.000 0.409 405 D N 0.772 121.265 120.400 0.156 0.000 2.219 405 D HA -0.107 4.540 4.640 0.011 0.000 0.205 405 D C 1.592 177.939 176.300 0.079 0.000 0.970 405 D CA 0.631 54.696 54.000 0.108 0.000 0.851 405 D CB -0.016 40.848 40.800 0.106 0.000 0.943 405 D HN 0.552 nan 8.370 nan 0.000 0.488 406 Y N 1.626 121.931 120.300 0.008 0.000 2.053 406 Y HA -0.297 4.259 4.550 0.010 0.000 0.277 406 Y C 2.275 178.168 175.900 -0.012 0.000 1.159 406 Y CA 1.821 59.917 58.100 -0.008 0.000 1.125 406 Y CB 0.123 38.579 38.460 -0.007 0.000 0.969 406 Y HN -0.190 nan 8.280 nan 0.000 0.492 407 E N -0.041 120.322 120.200 0.271 0.000 2.077 407 E HA -0.164 4.193 4.350 0.011 0.000 0.193 407 E C 2.411 179.029 176.600 0.031 0.000 0.989 407 E CA 1.556 58.052 56.400 0.160 0.000 0.800 407 E CB -0.448 29.334 29.700 0.135 0.000 0.746 407 E HN 0.435 nan 8.360 nan 0.000 0.452 408 S N 0.046 115.754 115.700 0.014 0.000 2.368 408 S HA -0.114 4.363 4.470 0.011 0.000 0.225 408 S C 1.855 176.402 174.600 -0.089 0.000 1.030 408 S CA 0.826 59.006 58.200 -0.034 0.000 0.999 408 S CB -0.173 63.007 63.200 -0.034 0.000 0.844 408 S HN 0.227 nan 8.310 nan 0.000 0.459 409 I N 1.499 121.998 120.570 -0.118 0.000 2.163 409 I HA -0.154 4.022 4.170 0.011 0.000 0.243 409 I C 2.578 178.592 176.117 -0.171 0.000 1.085 409 I CA 1.360 62.562 61.300 -0.163 0.000 1.347 409 I CB -0.950 36.926 38.000 -0.207 0.000 1.044 409 I HN 0.290 nan 8.210 nan 0.000 0.408 410 R N 0.234 120.622 120.500 -0.187 0.000 2.073 410 R HA -0.162 4.184 4.340 0.011 0.000 0.234 410 R C 2.329 178.575 176.300 -0.090 0.000 1.134 410 R CA 2.180 58.192 56.100 -0.146 0.000 0.952 410 R CB -0.181 30.055 30.300 -0.107 0.000 0.850 410 R HN 0.283 nan 8.270 nan 0.000 0.433 411 T N 0.360 114.870 114.554 -0.074 0.000 2.652 411 T HA -0.131 4.225 4.350 0.011 0.000 0.267 411 T C 1.825 176.446 174.700 -0.132 0.000 1.039 411 T CA 1.641 63.698 62.100 -0.070 0.000 1.153 411 T CB -0.218 68.623 68.868 -0.046 0.000 0.863 411 T HN 0.041 nan 8.240 nan 0.000 0.428 412 V N 1.142 120.942 119.914 -0.189 0.000 2.407 412 V HA -0.135 3.992 4.120 0.011 0.000 0.248 412 V C 2.645 178.513 176.094 -0.376 0.000 1.055 412 V CA 1.247 63.334 62.300 -0.354 0.000 1.049 412 V CB -0.639 30.963 31.823 -0.369 0.000 0.662 412 V HN 0.313 nan 8.190 nan 0.000 0.455 413 V N -0.250 119.537 119.914 -0.212 0.000 2.307 413 V HA -0.259 3.868 4.120 0.011 0.000 0.245 413 V C 2.425 178.496 176.094 -0.038 0.000 1.045 413 V CA 1.989 64.233 62.300 -0.092 0.000 1.024 413 V CB -0.690 31.148 31.823 0.024 0.000 0.651 413 V HN 0.534 nan 8.190 nan 0.000 0.449 414 K N -0.121 120.251 120.400 -0.045 0.000 2.026 414 K HA -0.224 4.103 4.320 0.011 0.000 0.208 414 K C 2.384 178.957 176.600 -0.045 0.000 1.048 414 K CA 1.742 58.020 56.287 -0.014 0.000 0.929 414 K CB -0.281 32.211 32.500 -0.013 0.000 0.713 414 K HN 0.325 nan 8.250 nan 0.000 0.439 415 R N 1.495 121.928 120.500 -0.111 0.000 2.070 415 R HA -0.177 4.169 4.340 0.011 0.000 0.233 415 R C 2.436 178.664 176.300 -0.119 0.000 1.137 415 R CA 1.792 57.831 56.100 -0.102 0.000 0.945 415 R CB -0.144 30.079 30.300 -0.128 0.000 0.845 415 R HN 0.062 nan 8.270 nan 0.000 0.430 416 R N -0.675 119.625 120.500 -0.334 0.000 2.070 416 R HA -0.170 4.176 4.340 0.011 0.000 0.233 416 R C 1.660 177.812 176.300 -0.246 0.000 1.137 416 R CA 1.936 57.801 56.100 -0.391 0.000 0.945 416 R CB -0.403 29.373 30.300 -0.874 0.000 0.845 416 R HN 0.318 nan 8.270 nan 0.000 0.430 417 Y N 0.736 121.067 120.300 0.052 0.000 2.529 417 Y HA 0.065 4.622 4.550 0.013 0.000 0.290 417 Y C 2.277 178.210 175.900 0.055 0.000 1.177 417 Y CA 0.691 58.833 58.100 0.070 0.000 1.305 417 Y CB 0.038 38.517 38.460 0.032 0.000 1.047 417 Y HN 0.241 nan 8.280 nan 0.000 0.522 418 S N -0.932 114.842 115.700 0.124 0.000 2.522 418 S HA -0.011 4.465 4.470 0.011 0.000 0.227 418 S C 1.484 176.118 174.600 0.057 0.000 0.986 418 S CA 0.524 58.773 58.200 0.081 0.000 0.929 418 S CB -0.007 63.223 63.200 0.049 0.000 0.769 418 S HN 0.394 nan 8.310 nan 0.000 0.529 419 K N -0.242 120.196 120.400 0.063 0.000 2.425 419 K HA 0.249 4.576 4.320 0.011 0.000 0.201 419 K C -0.156 176.304 176.600 -0.232 0.000 1.128 419 K CA 0.068 56.318 56.287 -0.061 0.000 1.000 419 K CB 0.470 32.926 32.500 -0.072 0.000 0.961 419 K HN 0.470 nan 8.250 nan 0.000 0.555 420 H N 0.752 119.881 119.070 0.099 0.000 2.747 420 H HA 0.305 4.868 4.556 0.010 0.000 0.371 420 H C -2.554 172.906 175.328 0.219 0.000 1.161 420 H CA -2.090 54.042 56.048 0.141 0.000 1.167 420 H CB 1.829 31.666 29.762 0.125 0.000 1.732 420 H HN -0.169 nan 8.280 nan 0.000 0.544 421 P HA 0.012 nan 4.420 nan 0.000 0.267 421 P C 0.088 177.538 177.300 0.250 0.000 1.200 421 P CA -0.126 63.102 63.100 0.213 0.000 0.772 421 P CB 0.699 32.492 31.700 0.155 0.000 0.855 422 L N 4.211 125.482 121.223 0.079 0.000 2.456 422 L HA 0.209 4.555 4.340 0.011 0.000 0.272 422 L C -1.327 175.534 176.870 -0.016 0.000 1.189 422 L CA -1.457 53.303 54.840 -0.134 0.000 0.846 422 L CB -0.249 41.698 42.059 -0.187 0.000 1.111 422 L HN 0.360 nan 8.230 nan 0.000 0.475 423 P HA 0.137 nan 4.420 nan 0.000 0.279 423 P C -0.462 176.858 177.300 0.033 0.000 1.282 423 P CA -0.428 62.708 63.100 0.060 0.000 0.788 423 P CB 0.728 32.478 31.700 0.084 0.000 1.139 424 N N -1.321 117.426 118.700 0.078 0.000 2.331 424 N HA 0.047 4.793 4.740 0.011 0.000 0.180 424 N C 0.167 175.698 175.510 0.035 0.000 1.019 424 N CA 0.631 53.721 53.050 0.066 0.000 0.881 424 N CB -0.140 38.412 38.487 0.108 0.000 0.972 424 N HN 0.220 nan 8.380 nan 0.000 0.435 425 L N -0.090 121.154 121.223 0.035 0.000 2.513 425 L HA 0.477 4.823 4.340 0.011 0.000 0.261 425 L C -2.115 174.789 176.870 0.056 0.000 0.945 425 L CA -0.958 53.903 54.840 0.035 0.000 0.848 425 L CB 1.662 43.727 42.059 0.009 0.000 1.334 425 L HN -0.156 nan 8.230 nan 0.000 0.407 426 L N 4.420 125.677 121.223 0.055 0.000 2.287 426 L HA 0.593 4.940 4.340 0.011 0.000 0.287 426 L C -1.418 175.520 176.870 0.114 0.000 1.022 426 L CA -0.018 54.870 54.840 0.080 0.000 0.814 426 L CB 1.170 43.244 42.059 0.025 0.000 1.217 426 L HN 0.605 nan 8.230 nan 0.000 0.420 427 F N 6.510 126.469 119.950 0.015 0.000 2.408 427 F HA 0.655 5.188 4.527 0.010 0.000 0.344 427 F C -0.436 175.364 175.800 0.000 0.000 1.112 427 F CA -0.525 57.475 58.000 0.001 0.000 1.096 427 F CB 1.354 40.343 39.000 -0.017 0.000 1.129 427 F HN 0.407 nan 8.300 nan 0.000 0.486 428 V N 3.596 123.107 119.914 -0.672 0.000 2.604 428 V HA 0.464 4.590 4.120 0.011 0.000 0.305 428 V C -0.305 175.358 176.094 -0.719 0.000 1.043 428 V CA -0.923 61.095 62.300 -0.469 0.000 0.888 428 V CB 1.473 33.139 31.823 -0.261 0.000 0.995 428 V HN 0.746 nan 8.190 nan 0.000 0.429 429 D N 2.169 122.410 120.400 -0.264 0.000 2.361 429 D HA 0.473 5.120 4.640 0.011 0.000 0.239 429 D C 0.680 176.939 176.300 -0.069 0.000 1.200 429 D CA 2.062 56.026 54.000 -0.060 0.000 0.915 429 D CB 1.477 42.284 40.800 0.012 0.000 1.170 429 D HN 1.535 nan 8.370 nan 0.000 0.444 430 G N -0.298 108.512 108.800 0.018 0.000 2.814 430 G HA2 -0.021 3.945 3.960 0.011 0.000 0.677 430 G HA3 -0.021 3.945 3.960 0.011 0.000 0.677 430 G C 0.424 175.308 174.900 -0.026 0.000 1.429 430 G CA -0.305 44.806 45.100 0.018 0.000 0.868 430 G HN 0.675 nan 8.290 nan 0.000 0.553 431 G N -0.902 107.894 108.800 -0.007 0.000 3.226 431 G HA2 0.516 4.483 3.960 0.011 0.000 0.190 431 G HA3 0.516 4.483 3.960 0.011 0.000 0.190 431 G C 1.762 176.638 174.900 -0.039 0.000 1.988 431 G CA 0.325 45.409 45.100 -0.027 0.000 0.859 431 G HN 0.955 nan 8.290 nan 0.000 0.631 432 I N 1.500 122.064 120.570 -0.011 0.000 2.163 432 I HA -0.149 4.028 4.170 0.011 0.000 0.243 432 I C 3.073 179.198 176.117 0.013 0.000 1.085 432 I CA 1.367 62.664 61.300 -0.005 0.000 1.347 432 I CB -0.688 37.317 38.000 0.009 0.000 1.044 432 I HN 0.416 nan 8.210 nan 0.000 0.408 433 G N 0.397 109.228 108.800 0.052 0.000 2.513 433 G HA2 -0.259 3.708 3.960 0.011 0.000 0.219 433 G HA3 -0.259 3.708 3.960 0.011 0.000 0.219 433 G C 1.587 176.521 174.900 0.057 0.000 1.160 433 G CA 0.650 45.834 45.100 0.140 0.000 0.767 433 G HN 0.357 nan 8.290 nan 0.000 0.571 434 Q N -0.014 119.765 119.800 -0.035 0.000 2.137 434 Q HA 0.036 4.383 4.340 0.011 0.000 0.198 434 Q C 2.983 178.875 176.000 -0.180 0.000 0.960 434 Q CA 0.759 56.480 55.803 -0.136 0.000 0.847 434 Q CB -0.584 28.088 28.738 -0.111 0.000 0.915 434 Q HN 0.427 nan 8.270 nan 0.000 0.448 435 V N 2.674 122.503 119.914 -0.142 0.000 2.295 435 V HA -0.257 3.870 4.120 0.011 0.000 0.246 435 V C 2.332 178.352 176.094 -0.122 0.000 1.049 435 V CA 1.932 64.149 62.300 -0.138 0.000 1.024 435 V CB -0.746 31.010 31.823 -0.113 0.000 0.648 435 V HN 0.474 nan 8.190 nan 0.000 0.447 436 N N 0.438 119.092 118.700 -0.078 0.000 2.166 436 N HA -0.190 4.557 4.740 0.011 0.000 0.186 436 N C 1.859 177.286 175.510 -0.139 0.000 1.019 436 N CA 1.709 54.740 53.050 -0.032 0.000 0.856 436 N CB -0.005 38.550 38.487 0.112 0.000 0.993 436 N HN 0.465 nan 8.380 nan 0.000 0.426 437 A N 1.075 123.619 122.820 -0.461 0.000 1.877 437 A HA -0.002 4.325 4.320 0.011 0.000 0.216 437 A C 2.486 179.844 177.584 -0.376 0.000 1.186 437 A CA 1.991 53.504 52.037 -0.874 0.000 0.620 437 A CB -1.115 17.112 19.000 -1.288 0.000 0.822 437 A HN 0.457 nan 8.150 nan 0.000 0.443 438 A N -0.030 122.634 122.820 -0.260 0.000 1.892 438 A HA -0.165 4.161 4.320 0.011 0.000 0.218 438 A C 2.145 179.668 177.584 -0.102 0.000 1.188 438 A CA 1.745 53.696 52.037 -0.144 0.000 0.631 438 A CB -0.714 18.218 19.000 -0.113 0.000 0.822 438 A HN 0.520 nan 8.150 nan 0.000 0.447 439 I N -0.811 119.697 120.570 -0.104 0.000 2.179 439 I HA -0.252 3.925 4.170 0.011 0.000 0.242 439 I C 2.593 178.678 176.117 -0.054 0.000 1.088 439 I CA 1.827 63.080 61.300 -0.078 0.000 1.357 439 I CB -0.301 37.650 38.000 -0.081 0.000 1.051 439 I HN 0.394 nan 8.210 nan 0.000 0.409 440 E N 1.438 121.609 120.200 -0.048 0.000 2.077 440 E HA -0.203 4.154 4.350 0.011 0.000 0.193 440 E C 2.090 178.682 176.600 -0.013 0.000 0.989 440 E CA 1.754 58.150 56.400 -0.007 0.000 0.800 440 E CB -0.233 29.502 29.700 0.058 0.000 0.746 440 E HN 0.415 nan 8.360 nan 0.000 0.452 441 A N 0.528 123.323 122.820 -0.041 0.000 1.902 441 A HA -0.139 4.187 4.320 0.011 0.000 0.217 441 A C 2.385 179.968 177.584 -0.003 0.000 1.181 441 A CA 1.529 53.552 52.037 -0.023 0.000 0.623 441 A CB -0.833 18.141 19.000 -0.043 0.000 0.818 441 A HN 0.349 nan 8.150 nan 0.000 0.443 442 L N -0.673 120.543 121.223 -0.012 0.000 2.079 442 L HA -0.240 4.107 4.340 0.011 0.000 0.210 442 L C 2.611 179.475 176.870 -0.010 0.000 1.081 442 L CA 1.823 56.657 54.840 -0.011 0.000 0.752 442 L CB -0.428 41.606 42.059 -0.043 0.000 0.896 442 L HN 0.385 nan 8.230 nan 0.000 0.433 443 K N 0.089 120.481 120.400 -0.014 0.000 2.026 443 K HA -0.197 4.129 4.320 0.011 0.000 0.208 443 K C 1.962 178.563 176.600 0.001 0.000 1.048 443 K CA 1.542 57.824 56.287 -0.009 0.000 0.929 443 K CB -0.194 32.300 32.500 -0.009 0.000 0.713 443 K HN 0.322 nan 8.250 nan 0.000 0.439 444 E N 0.811 121.014 120.200 0.006 0.000 2.209 444 E HA -0.182 4.175 4.350 0.011 0.000 0.196 444 E C 1.768 178.376 176.600 0.013 0.000 0.993 444 E CA 1.272 57.679 56.400 0.011 0.000 0.819 444 E CB -0.193 29.515 29.700 0.015 0.000 0.745 444 E HN 0.518 nan 8.360 nan 0.000 0.477 445 I N -4.206 116.374 120.570 0.017 0.000 3.956 445 I HA 0.375 4.552 4.170 0.011 0.000 0.333 445 I C 1.034 177.162 176.117 0.019 0.000 1.302 445 I CA 0.225 61.539 61.300 0.024 0.000 1.122 445 I CB 0.292 38.316 38.000 0.040 0.000 1.013 445 I HN 0.037 nan 8.210 nan 0.000 0.405 446 G N 2.025 110.831 108.800 0.010 0.000 2.221 446 G HA2 -0.295 3.672 3.960 0.011 0.000 0.265 446 G HA3 -0.295 3.672 3.960 0.011 0.000 0.265 446 G C -0.095 174.806 174.900 0.002 0.000 1.041 446 G CA 0.279 45.382 45.100 0.005 0.000 0.807 446 G HN 0.532 nan 8.290 nan 0.000 0.502 447 K N -0.103 120.295 120.400 -0.003 0.000 2.208 447 K HA 0.596 4.923 4.320 0.011 0.000 0.247 447 K C -0.840 175.739 176.600 -0.034 0.000 0.953 447 K CA -0.781 55.497 56.287 -0.016 0.000 0.837 447 K CB 1.350 33.840 32.500 -0.017 0.000 1.131 447 K HN 0.084 nan 8.250 nan 0.000 0.431 448 D N 1.512 121.888 120.400 -0.040 0.000 2.481 448 D HA 0.364 5.011 4.640 0.011 0.000 0.246 448 D C -1.675 174.593 176.300 -0.053 0.000 1.109 448 D CA -0.189 53.786 54.000 -0.040 0.000 0.845 448 D CB 1.351 42.138 40.800 -0.022 0.000 1.160 448 D HN 0.450 nan 8.370 nan 0.000 0.534 449 C N 5.421 124.684 119.300 -0.061 0.000 3.046 449 C HA 0.411 4.878 4.460 0.011 0.000 0.388 449 C C -2.584 172.391 174.990 -0.025 0.000 1.041 449 C CA -1.288 57.693 59.018 -0.062 0.000 1.241 449 C CB 1.387 29.038 27.740 -0.148 0.000 1.638 449 C HN 0.435 nan 8.230 nan 0.000 0.539 450 P HA 0.327 nan 4.420 nan 0.000 0.268 450 P C -0.969 176.412 177.300 0.134 0.000 1.205 450 P CA 0.178 63.367 63.100 0.149 0.000 0.771 450 P CB 0.626 32.501 31.700 0.292 0.000 0.858 451 V N 3.657 123.655 119.914 0.140 0.000 2.588 451 V HA 0.474 4.600 4.120 0.011 0.000 0.304 451 V C 0.024 176.237 176.094 0.198 0.000 1.042 451 V CA -0.739 61.610 62.300 0.081 0.000 0.877 451 V CB 2.412 34.215 31.823 -0.034 0.000 0.996 451 V HN 0.421 nan 8.190 nan 0.000 0.425 452 V N 3.404 123.399 119.914 0.135 0.000 2.962 452 V HA 1.046 5.173 4.120 0.011 0.000 0.313 452 V C 0.170 176.180 176.094 -0.140 0.000 1.099 452 V CA 0.542 62.929 62.300 0.144 0.000 0.971 452 V CB 2.147 34.058 31.823 0.146 0.000 1.028 452 V HN 1.075 nan 8.190 nan 0.000 0.430 453 G N 3.953 112.662 108.800 -0.152 0.000 2.911 453 G HA2 0.650 4.617 3.960 0.011 0.000 0.299 453 G HA3 0.650 4.617 3.960 0.011 0.000 0.299 453 G C -2.306 172.547 174.900 -0.079 0.000 1.283 453 G CA -0.683 44.180 45.100 -0.396 0.000 0.805 453 G HN 0.597 nan 8.290 nan 0.000 0.548 454 L N 0.938 122.132 121.223 -0.048 0.000 2.376 454 L HA 0.738 5.084 4.340 0.011 0.000 0.275 454 L C 0.874 177.760 176.870 0.026 0.000 0.987 454 L CA -1.172 53.702 54.840 0.058 0.000 0.828 454 L CB 0.683 42.839 42.059 0.161 0.000 1.249 454 L HN 0.871 nan 8.230 nan 0.000 0.409 455 A N 3.638 126.473 122.820 0.025 0.000 2.429 455 A HA 0.264 4.591 4.320 0.011 0.000 0.242 455 A C 1.145 178.751 177.584 0.036 0.000 1.088 455 A CA 0.047 52.099 52.037 0.024 0.000 0.784 455 A CB 0.247 19.264 19.000 0.028 0.000 1.038 455 A HN 0.811 nan 8.150 nan 0.000 0.501 456 K N 0.338 120.759 120.400 0.034 0.000 2.288 456 K HA -0.037 4.290 4.320 0.011 0.000 0.201 456 K C 0.623 177.247 176.600 0.040 0.000 1.048 456 K CA 0.657 56.967 56.287 0.038 0.000 0.956 456 K CB -0.063 32.458 32.500 0.034 0.000 0.746 456 K HN 0.515 nan 8.250 nan 0.000 0.461 457 K N 2.744 123.167 120.400 0.040 0.000 2.451 457 K HA -0.044 4.283 4.320 0.011 0.000 0.280 457 K C -0.156 176.479 176.600 0.057 0.000 1.020 457 K CA 0.185 56.500 56.287 0.048 0.000 1.008 457 K CB 0.471 33.001 32.500 0.050 0.000 0.917 457 K HN 0.120 nan 8.250 nan 0.000 0.478 458 E N 2.957 123.196 120.200 0.066 0.000 2.442 458 E HA -0.143 4.213 4.350 0.011 0.000 0.262 458 E C -0.591 176.055 176.600 0.077 0.000 1.004 458 E CA 0.645 57.089 56.400 0.074 0.000 0.928 458 E CB 0.296 30.047 29.700 0.084 0.000 0.937 458 E HN 0.602 nan 8.360 nan 0.000 0.446 459 E N 0.977 121.193 120.200 0.027 0.000 2.637 459 E HA -0.188 4.169 4.350 0.011 0.000 0.265 459 E C -1.076 175.437 176.600 -0.145 0.000 1.073 459 E CA 0.768 57.114 56.400 -0.091 0.000 0.778 459 E CB -1.513 28.110 29.700 -0.128 0.000 1.362 459 E HN 0.426 nan 8.360 nan 0.000 0.413 460 T N 0.386 114.918 114.554 -0.036 0.000 2.881 460 T HA 0.461 4.818 4.350 0.011 0.000 0.291 460 T C -0.059 174.639 174.700 -0.004 0.000 0.990 460 T CA -0.570 61.527 62.100 -0.005 0.000 0.976 460 T CB 2.086 70.984 68.868 0.050 0.000 0.970 460 T HN -0.011 nan 8.240 nan 0.000 0.438 461 V N 3.568 123.473 119.914 -0.015 0.000 2.539 461 V HA 0.488 4.615 4.120 0.011 0.000 0.292 461 V C -0.005 176.113 176.094 0.041 0.000 1.045 461 V CA -0.694 61.611 62.300 0.007 0.000 0.945 461 V CB 1.789 33.596 31.823 -0.028 0.000 0.993 461 V HN 0.692 nan 8.190 nan 0.000 0.464 462 V N 5.226 125.173 119.914 0.054 0.000 2.384 462 V HA 0.534 4.661 4.120 0.011 0.000 0.287 462 V C -0.767 175.418 176.094 0.152 0.000 1.020 462 V CA -0.399 61.938 62.300 0.062 0.000 0.850 462 V CB 1.162 32.990 31.823 0.007 0.000 0.987 462 V HN 0.697 nan 8.190 nan 0.000 0.436 463 F N 3.283 123.210 119.950 -0.039 0.000 2.689 463 F HA 0.454 4.988 4.527 0.011 0.000 0.332 463 F C 0.311 176.093 175.800 -0.031 0.000 1.209 463 F CA -0.759 57.217 58.000 -0.039 0.000 1.028 463 F CB 1.424 40.403 39.000 -0.035 0.000 1.291 463 F HN 0.738 nan 8.300 nan 0.000 0.500 464 E N 3.829 123.631 120.200 -0.664 0.000 2.320 464 E HA -0.340 4.017 4.350 0.011 0.000 0.234 464 E C 0.323 176.790 176.600 -0.221 0.000 1.183 464 E CA 0.873 56.968 56.400 -0.509 0.000 0.713 464 E CB -0.960 28.360 29.700 -0.633 0.000 1.226 464 E HN 0.783 nan 8.360 nan 0.000 0.382 465 N N -0.698 117.913 118.700 -0.148 0.000 2.690 465 N HA -0.255 4.491 4.740 0.011 0.000 0.249 465 N C -0.251 175.236 175.510 -0.039 0.000 1.125 465 N CA 2.139 55.146 53.050 -0.072 0.000 0.794 465 N CB -0.477 37.973 38.487 -0.061 0.000 1.152 465 N HN 0.660 nan 8.380 nan 0.000 0.571 466 R N -0.326 120.157 120.500 -0.028 0.000 2.486 466 R HA 0.599 4.946 4.340 0.011 0.000 0.286 466 R C -0.617 175.708 176.300 0.041 0.000 0.999 466 R CA -0.679 55.430 56.100 0.015 0.000 0.993 466 R CB 1.197 31.517 30.300 0.034 0.000 1.084 466 R HN 0.131 nan 8.270 nan 0.000 0.487 467 E N 2.284 122.507 120.200 0.039 0.000 2.133 467 E HA 0.318 4.674 4.350 0.011 0.000 0.274 467 E C -0.880 175.751 176.600 0.051 0.000 0.930 467 E CA -0.538 55.889 56.400 0.045 0.000 0.770 467 E CB 1.677 31.400 29.700 0.039 0.000 1.104 467 E HN 0.442 nan 8.360 nan 0.000 0.403 468 I N 3.141 123.737 120.570 0.044 0.000 2.362 468 I HA 0.141 4.317 4.170 0.011 0.000 0.289 468 I C -0.039 176.086 176.117 0.013 0.000 0.994 468 I CA -0.681 60.634 61.300 0.025 0.000 1.158 468 I CB 0.959 38.953 38.000 -0.009 0.000 1.315 468 I HN 0.486 nan 8.210 nan 0.000 0.451 469 H N 7.826 126.876 119.070 -0.033 0.000 2.580 469 H HA 0.521 5.084 4.556 0.011 0.000 0.322 469 H C -1.487 173.798 175.328 -0.072 0.000 1.082 469 H CA -0.120 55.907 56.048 -0.035 0.000 1.383 469 H CB 1.059 30.813 29.762 -0.014 0.000 1.450 469 H HN 0.491 nan 8.280 nan 0.000 0.505 470 L N 7.593 128.381 121.223 -0.725 0.000 2.401 470 L HA 0.356 4.703 4.340 0.011 0.000 0.266 470 L C -2.240 174.324 176.870 -0.509 0.000 0.991 470 L CA -2.194 52.337 54.840 -0.515 0.000 0.818 470 L CB 2.622 44.386 42.059 -0.490 0.000 1.321 470 L HN 0.560 nan 8.230 nan 0.000 0.413 471 P HA -0.003 nan 4.420 nan 0.000 0.271 471 P C 0.224 177.540 177.300 0.026 0.000 1.233 471 P CA -0.065 63.045 63.100 0.018 0.000 0.789 471 P CB 0.705 32.480 31.700 0.124 0.000 0.951 472 H N 0.497 119.569 119.070 0.004 0.000 2.353 472 H HA -0.158 4.405 4.556 0.011 0.000 0.298 472 H C 0.803 176.136 175.328 0.008 0.000 1.103 472 H CA 2.241 58.288 56.048 -0.000 0.000 1.293 472 H CB -0.010 29.759 29.762 0.011 0.000 1.372 472 H HN 0.368 nan 8.280 nan 0.000 0.501 473 D N -0.664 119.753 120.400 0.029 0.000 2.424 473 D HA -0.043 4.604 4.640 0.011 0.000 0.220 473 D C -0.099 176.187 176.300 -0.022 0.000 1.150 473 D CA -0.117 53.871 54.000 -0.019 0.000 0.831 473 D CB -0.135 40.697 40.800 0.052 0.000 0.981 473 D HN 0.473 nan 8.370 nan 0.000 0.500 474 H N 2.909 121.925 119.070 -0.090 0.000 2.928 474 H HA -0.002 4.561 4.556 0.011 0.000 0.338 474 H C -1.393 173.871 175.328 -0.107 0.000 1.047 474 H CA -0.712 55.285 56.048 -0.085 0.000 1.435 474 H CB 1.720 31.426 29.762 -0.094 0.000 1.428 474 H HN -0.057 nan 8.280 nan 0.000 0.590 475 P HA -0.131 nan 4.420 nan 0.000 0.221 475 P C 1.585 178.881 177.300 -0.006 0.000 1.150 475 P CA 0.562 63.605 63.100 -0.095 0.000 0.800 475 P CB 0.439 32.042 31.700 -0.161 0.000 0.787 476 V N 0.094 120.121 119.914 0.189 0.000 2.358 476 V HA -0.186 3.940 4.120 0.011 0.000 0.246 476 V C 2.632 178.704 176.094 -0.036 0.000 1.047 476 V CA 1.284 63.616 62.300 0.053 0.000 1.035 476 V CB -1.222 30.625 31.823 0.040 0.000 0.658 476 V HN 0.024 nan 8.190 nan 0.000 0.452 477 L N 0.172 121.388 121.223 -0.013 0.000 2.017 477 L HA -0.105 4.242 4.340 0.011 0.000 0.208 477 L C 2.662 179.457 176.870 -0.125 0.000 1.073 477 L CA 1.887 56.667 54.840 -0.099 0.000 0.745 477 L CB -0.741 41.241 42.059 -0.129 0.000 0.894 477 L HN 0.162 nan 8.230 nan 0.000 0.432 478 R N -0.460 119.966 120.500 -0.123 0.000 2.091 478 R HA -0.181 4.165 4.340 0.011 0.000 0.238 478 R C 2.284 178.486 176.300 -0.164 0.000 1.136 478 R CA 1.887 57.900 56.100 -0.147 0.000 0.959 478 R CB -1.279 28.946 30.300 -0.125 0.000 0.856 478 R HN 0.455 nan 8.270 nan 0.000 0.437 479 L N 0.921 122.042 121.223 -0.170 0.000 2.017 479 L HA -0.149 4.198 4.340 0.011 0.000 0.208 479 L C 2.310 178.996 176.870 -0.306 0.000 1.073 479 L CA 1.353 56.051 54.840 -0.237 0.000 0.745 479 L CB -0.282 41.640 42.059 -0.228 0.000 0.894 479 L HN 0.095 nan 8.230 nan 0.000 0.432 480 L N -1.127 119.944 121.223 -0.254 0.000 2.046 480 L HA -0.222 4.124 4.340 0.011 0.000 0.208 480 L C 2.492 179.139 176.870 -0.370 0.000 1.077 480 L CA 1.034 55.693 54.840 -0.301 0.000 0.747 480 L CB -0.597 41.416 42.059 -0.077 0.000 0.896 480 L HN 0.156 nan 8.230 nan 0.000 0.432 481 V N -0.514 119.271 119.914 -0.215 0.000 2.343 481 V HA -0.308 3.819 4.120 0.011 0.000 0.247 481 V C 2.483 178.472 176.094 -0.175 0.000 1.051 481 V CA 1.641 63.851 62.300 -0.151 0.000 1.036 481 V CB -0.469 31.289 31.823 -0.108 0.000 0.654 481 V HN 0.492 nan 8.190 nan 0.000 0.451 482 Q N -0.537 119.137 119.800 -0.210 0.000 2.061 482 Q HA -0.216 4.131 4.340 0.011 0.000 0.204 482 Q C 2.270 178.128 176.000 -0.238 0.000 0.984 482 Q CA 2.095 57.783 55.803 -0.191 0.000 0.846 482 Q CB -0.285 28.319 28.738 -0.223 0.000 0.902 482 Q HN 0.594 nan 8.270 nan 0.000 0.421 483 I N 0.365 120.654 120.570 -0.469 0.000 2.163 483 I HA -0.337 3.840 4.170 0.011 0.000 0.243 483 I C 2.702 178.567 176.117 -0.420 0.000 1.085 483 I CA 1.314 62.285 61.300 -0.547 0.000 1.347 483 I CB -0.418 37.060 38.000 -0.870 0.000 1.044 483 I HN 0.208 nan 8.210 nan 0.000 0.408 484 R N 1.005 121.175 120.500 -0.549 0.000 2.091 484 R HA -0.214 4.133 4.340 0.011 0.000 0.238 484 R C 1.718 178.082 176.300 0.107 0.000 1.136 484 R CA 2.190 58.197 56.100 -0.154 0.000 0.959 484 R CB -0.248 30.097 30.300 0.075 0.000 0.856 484 R HN 0.304 nan 8.270 nan 0.000 0.437 485 D N 0.190 120.641 120.400 0.085 0.000 2.149 485 D HA -0.140 4.507 4.640 0.011 0.000 0.201 485 D C 1.757 178.160 176.300 0.171 0.000 0.972 485 D CA 1.108 55.209 54.000 0.169 0.000 0.835 485 D CB -0.203 40.647 40.800 0.082 0.000 0.966 485 D HN 0.298 nan 8.370 nan 0.000 0.476 486 E N 0.410 120.691 120.200 0.134 0.000 2.118 486 E HA -0.174 4.183 4.350 0.011 0.000 0.195 486 E C 1.935 178.614 176.600 0.131 0.000 0.992 486 E CA 2.112 58.616 56.400 0.174 0.000 0.804 486 E CB -0.400 29.477 29.700 0.296 0.000 0.741 486 E HN 0.338 nan 8.360 nan 0.000 0.458 487 T N -1.655 112.935 114.554 0.059 0.000 2.746 487 T HA -0.216 4.141 4.350 0.011 0.000 0.267 487 T C 1.763 176.460 174.700 -0.004 0.000 1.039 487 T CA 1.564 63.661 62.100 -0.004 0.000 1.142 487 T CB -0.613 68.207 68.868 -0.079 0.000 0.866 487 T HN 0.255 nan 8.240 nan 0.000 0.444 488 H N 1.130 120.268 119.070 0.113 0.000 2.326 488 H HA 0.091 4.653 4.556 0.011 0.000 0.301 488 H C 2.666 178.058 175.328 0.107 0.000 1.081 488 H CA 1.663 57.766 56.048 0.091 0.000 1.334 488 H CB -0.308 29.498 29.762 0.073 0.000 1.385 488 H HN 0.400 nan 8.280 nan 0.000 0.504 489 R N 0.230 120.880 120.500 0.250 0.000 2.091 489 R HA -0.171 4.175 4.340 0.011 0.000 0.238 489 R C 2.208 178.665 176.300 0.262 0.000 1.136 489 R CA 1.405 57.634 56.100 0.216 0.000 0.959 489 R CB -0.395 30.024 30.300 0.198 0.000 0.856 489 R HN 0.164 nan 8.270 nan 0.000 0.437 490 F N 1.203 121.223 119.950 0.116 0.000 2.113 490 F HA -0.003 4.531 4.527 0.012 0.000 0.297 490 F C 2.204 178.075 175.800 0.117 0.000 1.103 490 F CA 1.111 59.188 58.000 0.128 0.000 1.248 490 F CB -0.855 38.199 39.000 0.090 0.000 0.999 490 F HN 0.118 nan 8.300 nan 0.000 0.475 491 A N 0.347 123.157 122.820 -0.017 0.000 1.917 491 A HA -0.225 4.101 4.320 0.011 0.000 0.219 491 A C 2.288 179.866 177.584 -0.011 0.000 1.182 491 A CA 2.623 54.597 52.037 -0.104 0.000 0.633 491 A CB -1.800 17.178 19.000 -0.036 0.000 0.819 491 A HN 0.574 nan 8.150 nan 0.000 0.448 492 V N -0.899 119.055 119.914 0.066 0.000 3.241 492 V HA -0.078 4.048 4.120 0.011 0.000 0.269 492 V C 1.928 178.081 176.094 0.098 0.000 1.151 492 V CA 2.185 64.536 62.300 0.086 0.000 1.158 492 V CB -1.053 30.825 31.823 0.091 0.000 0.764 492 V HN 0.744 nan 8.190 nan 0.000 0.508 493 S N -1.773 113.968 115.700 0.068 0.000 2.593 493 S HA 0.046 4.523 4.470 0.011 0.000 0.217 493 S C 1.465 176.080 174.600 0.024 0.000 0.966 493 S CA 0.321 58.555 58.200 0.055 0.000 0.914 493 S CB -0.869 62.383 63.200 0.087 0.000 0.776 493 S HN 0.701 nan 8.310 nan 0.000 0.523 494 Y N 1.601 121.859 120.300 -0.071 0.000 2.519 494 Y HA 0.217 4.771 4.550 0.007 0.000 0.311 494 Y C 0.880 176.862 175.900 0.137 0.000 1.207 494 Y CA 0.292 58.379 58.100 -0.023 0.000 1.289 494 Y CB -0.089 38.338 38.460 -0.055 0.000 1.059 494 Y HN 0.440 nan 8.280 nan 0.000 0.507 495 H N -1.165 117.916 119.070 0.019 0.000 2.904 495 H HA 0.381 4.943 4.556 0.011 0.000 0.242 495 H C 0.029 175.352 175.328 -0.008 0.000 1.193 495 H CA -0.248 55.806 56.048 0.009 0.000 0.946 495 H CB 0.341 30.135 29.762 0.053 0.000 2.135 495 H HN 0.064 nan 8.280 nan 0.000 0.652 503 S N 0.488 116.194 115.700 0.011 0.000 2.371 503 S HA 0.006 4.483 4.470 0.011 0.000 0.221 503 S C 1.672 176.278 174.600 0.011 0.000 1.036 503 S CA 0.902 59.113 58.200 0.018 0.000 0.965 503 S CB -0.006 63.209 63.200 0.024 0.000 0.845 503 S HN 0.186 nan 8.310 nan 0.000 0.475 504 L N 2.348 123.576 121.223 0.009 0.000 2.083 504 L HA 0.032 4.379 4.340 0.011 0.000 0.209 504 L C 2.239 179.113 176.870 0.007 0.000 1.083 504 L CA 1.694 56.539 54.840 0.008 0.000 0.752 504 L CB -0.537 41.533 42.059 0.018 0.000 0.899 504 L HN 0.153 nan 8.230 nan 0.000 0.433 505 R N -1.345 119.159 120.500 0.007 0.000 2.062 505 R HA -0.148 4.199 4.340 0.011 0.000 0.231 505 R C 2.452 178.755 176.300 0.006 0.000 1.136 505 R CA 1.590 57.694 56.100 0.006 0.000 0.948 505 R CB -0.494 29.808 30.300 0.003 0.000 0.845 505 R HN 0.410 nan 8.270 nan 0.000 0.430 506 S N -0.339 115.365 115.700 0.007 0.000 2.370 506 S HA -0.098 4.379 4.470 0.011 0.000 0.226 506 S C 1.835 176.438 174.600 0.005 0.000 1.033 506 S CA 1.375 59.580 58.200 0.008 0.000 1.011 506 S CB -0.070 63.138 63.200 0.013 0.000 0.852 506 S HN 0.245 nan 8.310 nan 0.000 0.457 507 V N 1.536 121.452 119.914 0.003 0.000 2.379 507 V HA -0.033 4.093 4.120 0.011 0.000 0.245 507 V C 2.126 178.217 176.094 -0.005 0.000 1.044 507 V CA 1.319 63.618 62.300 -0.002 0.000 1.036 507 V CB -0.520 31.300 31.823 -0.004 0.000 0.664 507 V HN 0.443 nan 8.190 nan 0.000 0.453 508 L N -0.044 121.176 121.223 -0.005 0.000 2.456 508 L HA -0.135 4.211 4.340 0.011 0.000 0.224 508 L C 2.115 178.984 176.870 -0.002 0.000 1.148 508 L CA 0.836 55.673 54.840 -0.006 0.000 0.825 508 L CB -0.594 41.464 42.059 -0.002 0.000 0.937 508 L HN 0.365 nan 8.230 nan 0.000 0.450 509 D N 0.145 120.545 120.400 0.000 0.000 2.178 509 D HA -0.159 4.487 4.640 0.011 0.000 0.201 509 D C 1.572 177.872 176.300 -0.001 0.000 0.980 509 D CA 0.967 54.968 54.000 0.001 0.000 0.842 509 D CB -0.208 40.594 40.800 0.003 0.000 0.948 509 D HN 0.372 nan 8.370 nan 0.000 0.472 510 N N 0.446 119.145 118.700 -0.002 0.000 2.571 510 N HA -0.040 4.707 4.740 0.011 0.000 0.189 510 N C -0.167 175.339 175.510 -0.006 0.000 1.154 510 N CA 0.153 53.201 53.050 -0.004 0.000 0.907 510 N CB 1.018 39.503 38.487 -0.004 0.000 0.977 510 N HN 0.037 nan 8.380 nan 0.000 0.449 511 V N 3.410 123.320 119.914 -0.007 0.000 2.318 511 V HA 0.254 4.381 4.120 0.011 0.000 0.271 511 V C -2.097 173.993 176.094 -0.006 0.000 1.030 511 V CA -1.589 60.705 62.300 -0.009 0.000 0.844 511 V CB 1.087 32.902 31.823 -0.013 0.000 1.015 511 V HN -0.062 nan 8.190 nan 0.000 0.460 512 P HA 0.364 nan 4.420 nan 0.000 0.275 512 P C 0.692 177.989 177.300 -0.004 0.000 1.227 512 P CA 0.415 63.512 63.100 -0.004 0.000 0.781 512 P CB 0.921 32.619 31.700 -0.004 0.000 0.906 513 G N 1.940 110.739 108.800 -0.002 0.000 2.324 513 G HA2 -0.247 3.720 3.960 0.011 0.000 0.292 513 G HA3 -0.247 3.720 3.960 0.011 0.000 0.292 513 G C 0.159 175.058 174.900 -0.002 0.000 1.079 513 G CA 0.331 45.430 45.100 -0.002 0.000 1.026 513 G HN 0.616 nan 8.290 nan 0.000 0.506 514 I N -0.667 119.903 120.570 -0.000 0.000 3.878 514 I HA 0.548 4.725 4.170 0.011 0.000 0.273 514 I C 1.269 177.388 176.117 0.003 0.000 1.165 514 I CA 1.288 62.588 61.300 0.001 0.000 1.360 514 I CB 0.797 38.797 38.000 0.000 0.000 1.539 514 I HN 1.568 nan 8.210 nan 0.000 0.447 515 G N 1.764 110.566 108.800 0.004 0.000 2.690 515 G HA2 -0.135 3.832 3.960 0.011 0.000 0.686 515 G HA3 -0.135 3.832 3.960 0.011 0.000 0.686 515 G C -2.218 172.686 174.900 0.007 0.000 1.277 515 G CA -0.242 44.861 45.100 0.005 0.000 0.799 515 G HN 0.190 nan 8.290 nan 0.000 0.613 516 P HA -0.117 nan 4.420 nan 0.000 0.218 516 P C 2.032 179.337 177.300 0.009 0.000 1.146 516 P CA 1.467 64.572 63.100 0.008 0.000 0.813 516 P CB 0.156 31.860 31.700 0.006 0.000 0.778 517 I N -0.350 120.225 120.570 0.009 0.000 2.162 517 I HA -0.173 4.003 4.170 0.011 0.000 0.238 517 I C 2.755 178.881 176.117 0.015 0.000 1.076 517 I CA 1.370 62.676 61.300 0.010 0.000 1.353 517 I CB -0.384 37.620 38.000 0.007 0.000 1.063 517 I HN -0.170 nan 8.210 nan 0.000 0.408 518 R N 0.814 121.323 120.500 0.015 0.000 2.120 518 R HA -0.126 4.220 4.340 0.011 0.000 0.234 518 R C 2.236 178.555 176.300 0.031 0.000 1.123 518 R CA 1.015 57.127 56.100 0.021 0.000 0.975 518 R CB -0.203 30.106 30.300 0.015 0.000 0.866 518 R HN 0.290 nan 8.270 nan 0.000 0.446 519 K N 0.644 121.058 120.400 0.025 0.000 2.020 519 K HA -0.219 4.108 4.320 0.011 0.000 0.212 519 K C 2.042 178.665 176.600 0.039 0.000 1.050 519 K CA 1.549 57.853 56.287 0.028 0.000 0.929 519 K CB -0.110 32.401 32.500 0.018 0.000 0.714 519 K HN 0.063 nan 8.250 nan 0.000 0.443 520 K N 1.352 121.771 120.400 0.031 0.000 2.148 520 K HA -0.131 4.196 4.320 0.011 0.000 0.204 520 K C 1.824 178.451 176.600 0.044 0.000 1.050 520 K CA 1.186 57.492 56.287 0.031 0.000 0.942 520 K CB 0.155 32.666 32.500 0.018 0.000 0.724 520 K HN 0.033 nan 8.250 nan 0.000 0.446 521 K N 0.586 121.014 120.400 0.047 0.000 1.991 521 K HA -0.146 4.181 4.320 0.011 0.000 0.212 521 K C 2.085 178.752 176.600 0.111 0.000 1.049 521 K CA 1.666 57.988 56.287 0.058 0.000 0.932 521 K CB -0.190 32.335 32.500 0.042 0.000 0.717 521 K HN 0.148 nan 8.250 nan 0.000 0.441 522 L N 0.747 122.059 121.223 0.148 0.000 2.141 522 L HA -0.162 4.185 4.340 0.011 0.000 0.209 522 L C 2.314 179.364 176.870 0.299 0.000 1.094 522 L CA 0.887 55.902 54.840 0.291 0.000 0.763 522 L CB -0.349 41.828 42.059 0.196 0.000 0.908 522 L HN 0.213 nan 8.230 nan 0.000 0.437 523 I N -0.690 119.974 120.570 0.157 0.000 2.315 523 I HA -0.213 3.964 4.170 0.011 0.000 0.248 523 I C 2.557 178.733 176.117 0.099 0.000 1.117 523 I CA 0.907 62.276 61.300 0.115 0.000 1.404 523 I CB -0.186 37.848 38.000 0.057 0.000 1.071 523 I HN 0.239 nan 8.210 nan 0.000 0.419 524 E N -0.029 120.218 120.200 0.078 0.000 2.028 524 E HA -0.254 4.102 4.350 0.011 0.000 0.190 524 E C 2.069 178.672 176.600 0.004 0.000 0.984 524 E CA 1.460 57.879 56.400 0.032 0.000 0.800 524 E CB -0.571 29.141 29.700 0.020 0.000 0.758 524 E HN 0.565 nan 8.360 nan 0.000 0.448 525 H N -1.072 117.934 119.070 -0.107 0.000 2.387 525 H HA -0.081 4.481 4.556 0.010 0.000 0.299 525 H C 1.424 176.493 175.328 -0.432 0.000 1.090 525 H CA 1.744 57.599 56.048 -0.322 0.000 1.332 525 H CB 0.037 29.501 29.762 -0.497 0.000 1.386 525 H HN 0.044 nan 8.280 nan 0.000 0.516 526 F N -1.882 118.133 119.950 0.109 0.000 2.602 526 F HA 0.251 4.784 4.527 0.010 0.000 0.284 526 F C 2.408 178.213 175.800 0.009 0.000 1.111 526 F CA 0.686 58.724 58.000 0.062 0.000 1.405 526 F CB 0.145 39.203 39.000 0.097 0.000 1.121 526 F HN 0.358 nan 8.300 nan 0.000 0.603 527 G N 0.185 109.087 108.800 0.171 0.000 2.674 527 G HA2 -0.338 3.628 3.960 0.011 0.000 0.236 527 G HA3 -0.338 3.628 3.960 0.011 0.000 0.236 527 G C 0.511 175.455 174.900 0.073 0.000 1.178 527 G CA 0.681 45.829 45.100 0.079 0.000 0.721 527 G HN 0.710 nan 8.290 nan 0.000 0.515 528 S N -0.978 114.781 115.700 0.099 0.000 2.667 528 S HA 0.760 5.237 4.470 0.011 0.000 0.292 528 S C 1.005 175.634 174.600 0.049 0.000 1.126 528 S CA -0.132 58.105 58.200 0.061 0.000 0.881 528 S CB 1.899 65.126 63.200 0.046 0.000 1.132 528 S HN 0.432 nan 8.310 nan 0.000 0.492 529 L N 0.823 122.057 121.223 0.019 0.000 2.083 529 L HA -0.041 4.306 4.340 0.011 0.000 0.209 529 L C 2.873 179.737 176.870 -0.011 0.000 1.083 529 L CA 1.733 56.569 54.840 -0.008 0.000 0.752 529 L CB -0.447 41.608 42.059 -0.005 0.000 0.899 529 L HN 0.926 nan 8.230 nan 0.000 0.433 530 E N 0.150 120.358 120.200 0.012 0.000 2.077 530 E HA -0.230 4.127 4.350 0.011 0.000 0.193 530 E C 1.849 178.465 176.600 0.026 0.000 0.989 530 E CA 1.307 57.717 56.400 0.016 0.000 0.800 530 E CB 0.152 29.867 29.700 0.026 0.000 0.746 530 E HN 0.477 nan 8.360 nan 0.000 0.452 531 N N 0.629 119.366 118.700 0.062 0.000 2.171 531 N HA -0.117 4.630 4.740 0.011 0.000 0.184 531 N C 1.948 177.500 175.510 0.070 0.000 1.021 531 N CA 0.688 53.817 53.050 0.131 0.000 0.854 531 N CB -0.253 38.374 38.487 0.233 0.000 0.994 531 N HN 0.244 nan 8.380 nan 0.000 0.426 532 I N 1.025 121.521 120.570 -0.123 0.000 2.394 532 I HA -0.180 3.997 4.170 0.011 0.000 0.251 532 I C 2.150 178.078 176.117 -0.315 0.000 1.136 532 I CA 1.014 61.980 61.300 -0.556 0.000 1.425 532 I CB 0.161 37.822 38.000 -0.565 0.000 1.079 532 I HN 0.026 nan 8.210 nan 0.000 0.425 533 R N -0.109 120.302 120.500 -0.148 0.000 2.115 533 R HA -0.059 4.288 4.340 0.011 0.000 0.226 533 R C 2.050 178.315 176.300 -0.058 0.000 1.100 533 R CA 1.518 57.562 56.100 -0.094 0.000 0.980 533 R CB -0.150 30.117 30.300 -0.055 0.000 0.875 533 R HN 0.437 nan 8.270 nan 0.000 0.445 534 S N -0.453 115.230 115.700 -0.028 0.000 2.605 534 S HA 0.295 4.772 4.470 0.011 0.000 0.217 534 S C 0.581 175.197 174.600 0.025 0.000 0.958 534 S CA -0.409 57.794 58.200 0.004 0.000 0.919 534 S CB 0.567 63.780 63.200 0.022 0.000 0.780 534 S HN 0.222 nan 8.310 nan 0.000 0.507 535 A N 2.369 125.195 122.820 0.010 0.000 2.322 535 A HA 0.651 4.978 4.320 0.011 0.000 0.269 535 A C 0.676 178.275 177.584 0.026 0.000 1.094 535 A CA -0.291 51.785 52.037 0.065 0.000 0.807 535 A CB 0.314 19.373 19.000 0.099 0.000 1.047 535 A HN 0.630 nan 8.150 nan 0.000 0.487 536 S N 1.230 116.966 115.700 0.060 0.000 2.603 536 S HA 0.250 4.727 4.470 0.011 0.000 0.268 536 S C 1.041 175.656 174.600 0.025 0.000 1.317 536 S CA -0.046 58.175 58.200 0.035 0.000 1.012 536 S CB 0.613 63.838 63.200 0.042 0.000 0.926 536 S HN 1.264 nan 8.310 nan 0.000 0.539 537 L N 1.461 122.689 121.223 0.008 0.000 2.012 537 L HA -0.064 4.283 4.340 0.011 0.000 0.210 537 L C 2.266 179.145 176.870 0.015 0.000 1.073 537 L CA 2.127 56.968 54.840 0.001 0.000 0.748 537 L CB -1.380 40.677 42.059 -0.003 0.000 0.891 537 L HN 0.877 nan 8.230 nan 0.000 0.431 538 E N -0.210 120.003 120.200 0.021 0.000 2.085 538 E HA -0.274 4.083 4.350 0.011 0.000 0.194 538 E C 2.168 178.788 176.600 0.032 0.000 0.994 538 E CA 1.700 58.113 56.400 0.022 0.000 0.801 538 E CB -0.279 29.434 29.700 0.021 0.000 0.743 538 E HN 0.683 nan 8.360 nan 0.000 0.453 539 E N 0.330 120.567 120.200 0.061 0.000 2.047 539 E HA -0.181 4.175 4.350 0.011 0.000 0.191 539 E C 2.026 178.684 176.600 0.097 0.000 0.987 539 E CA 1.027 57.479 56.400 0.086 0.000 0.799 539 E CB -0.067 29.734 29.700 0.168 0.000 0.752 539 E HN 0.255 nan 8.360 nan 0.000 0.449 540 I N 1.144 121.797 120.570 0.139 0.000 2.286 540 I HA -0.245 3.932 4.170 0.011 0.000 0.248 540 I C 2.627 178.773 176.117 0.048 0.000 1.115 540 I CA 0.933 62.312 61.300 0.131 0.000 1.392 540 I CB -0.366 37.626 38.000 -0.013 0.000 1.065 540 I HN 0.150 nan 8.210 nan 0.000 0.418 541 A N 1.129 123.961 122.820 0.020 0.000 1.917 541 A HA -0.238 4.089 4.320 0.011 0.000 0.219 541 A C 2.433 180.013 177.584 -0.007 0.000 1.182 541 A CA 1.717 53.757 52.037 0.004 0.000 0.633 541 A CB -0.607 18.395 19.000 0.002 0.000 0.819 541 A HN 0.346 nan 8.150 nan 0.000 0.448 542 R N -0.742 119.749 120.500 -0.016 0.000 2.092 542 R HA -0.061 4.285 4.340 0.011 0.000 0.231 542 R C 1.956 178.213 176.300 -0.071 0.000 1.119 542 R CA 1.378 57.454 56.100 -0.039 0.000 0.970 542 R CB -0.553 29.721 30.300 -0.042 0.000 0.864 542 R HN 0.432 nan 8.270 nan 0.000 0.440 543 V N 1.521 121.370 119.914 -0.110 0.000 2.594 543 V HA -0.192 3.934 4.120 0.011 0.000 0.253 543 V C 1.902 177.970 176.094 -0.044 0.000 1.069 543 V CA 1.719 63.932 62.300 -0.144 0.000 1.082 543 V CB -0.367 31.338 31.823 -0.197 0.000 0.680 543 V HN 0.376 nan 8.190 nan 0.000 0.469 544 I N -2.926 117.636 120.570 -0.014 0.000 4.456 544 I HA 0.664 4.841 4.170 0.011 0.000 0.329 544 I C 1.231 177.345 176.117 -0.004 0.000 1.313 544 I CA 0.406 61.706 61.300 -0.000 0.000 1.205 544 I CB 0.090 38.098 38.000 0.013 0.000 1.179 544 I HN 0.112 nan 8.210 nan 0.000 0.419 545 G N 0.999 109.795 108.800 -0.008 0.000 2.325 545 G HA2 -0.012 3.955 3.960 0.011 0.000 0.248 545 G HA3 -0.012 3.955 3.960 0.011 0.000 0.248 545 G C 0.101 174.999 174.900 -0.004 0.000 1.108 545 G CA 0.164 45.260 45.100 -0.007 0.000 0.881 545 G HN 0.845 nan 8.290 nan 0.000 0.494 546 S N -1.465 114.233 115.700 -0.004 0.000 2.546 546 S HA 0.503 4.979 4.470 0.011 0.000 0.303 546 S C 1.194 175.792 174.600 -0.004 0.000 1.067 546 S CA 0.786 58.984 58.200 -0.004 0.000 0.944 546 S CB 0.295 63.493 63.200 -0.003 0.000 1.155 546 S HN 0.720 nan 8.310 nan 0.000 0.449 547 T N 3.498 118.050 114.554 -0.004 0.000 2.788 547 T HA -0.075 4.281 4.350 0.011 0.000 0.268 547 T C 1.564 176.260 174.700 -0.007 0.000 1.044 547 T CA 1.571 63.669 62.100 -0.005 0.000 1.139 547 T CB -0.230 68.636 68.868 -0.003 0.000 0.867 547 T HN 0.730 nan 8.240 nan 0.000 0.454 548 E N 0.341 120.537 120.200 -0.006 0.000 2.072 548 E HA -0.057 4.300 4.350 0.011 0.000 0.191 548 E C 2.105 178.699 176.600 -0.009 0.000 0.985 548 E CA 0.807 57.203 56.400 -0.007 0.000 0.801 548 E CB -0.118 29.579 29.700 -0.006 0.000 0.750 548 E HN 0.497 nan 8.360 nan 0.000 0.452 549 I N 0.397 120.962 120.570 -0.009 0.000 2.286 549 I HA -0.169 4.007 4.170 0.011 0.000 0.245 549 I C 2.535 178.642 176.117 -0.016 0.000 1.104 549 I CA 0.729 62.023 61.300 -0.010 0.000 1.397 549 I CB -0.356 37.639 38.000 -0.007 0.000 1.072 549 I HN 0.089 nan 8.210 nan 0.000 0.417 550 A N 1.104 123.915 122.820 -0.016 0.000 1.940 550 A HA -0.207 4.119 4.320 0.011 0.000 0.219 550 A C 2.422 179.987 177.584 -0.032 0.000 1.176 550 A CA 1.476 53.498 52.037 -0.025 0.000 0.631 550 A CB -0.589 18.401 19.000 -0.016 0.000 0.814 550 A HN 0.304 nan 8.150 nan 0.000 0.446 551 R N -1.081 119.405 120.500 -0.022 0.000 2.081 551 R HA -0.147 4.200 4.340 0.011 0.000 0.235 551 R C 2.525 178.811 176.300 -0.024 0.000 1.131 551 R CA 1.712 57.799 56.100 -0.022 0.000 0.960 551 R CB -0.262 30.029 30.300 -0.015 0.000 0.856 551 R HN 0.625 nan 8.270 nan 0.000 0.436 552 R N 0.508 120.995 120.500 -0.022 0.000 2.075 552 R HA -0.093 4.254 4.340 0.011 0.000 0.232 552 R C 1.999 178.282 176.300 -0.028 0.000 1.126 552 R CA 1.202 57.289 56.100 -0.021 0.000 0.963 552 R CB -0.213 30.078 30.300 -0.016 0.000 0.858 552 R HN 0.008 nan 8.270 nan 0.000 0.435 553 V N 1.268 121.161 119.914 -0.036 0.000 2.287 553 V HA -0.271 3.856 4.120 0.011 0.000 0.248 553 V C 2.375 178.432 176.094 -0.062 0.000 1.053 553 V CA 1.924 64.193 62.300 -0.052 0.000 1.027 553 V CB -0.419 31.363 31.823 -0.067 0.000 0.646 553 V HN 0.357 nan 8.190 nan 0.000 0.447 554 L N -0.225 120.960 121.223 -0.064 0.000 2.056 554 L HA -0.191 4.156 4.340 0.011 0.000 0.207 554 L C 2.393 179.237 176.870 -0.043 0.000 1.078 554 L CA 2.015 56.817 54.840 -0.062 0.000 0.749 554 L CB -0.627 41.398 42.059 -0.056 0.000 0.901 554 L HN 0.419 nan 8.230 nan 0.000 0.433 555 D N 0.484 120.864 120.400 -0.033 0.000 2.106 555 D HA -0.224 4.422 4.640 0.011 0.000 0.191 555 D C 2.108 178.394 176.300 -0.024 0.000 0.997 555 D CA 1.610 55.595 54.000 -0.025 0.000 0.834 555 D CB 0.023 40.811 40.800 -0.020 0.000 0.956 555 D HN 0.256 nan 8.370 nan 0.000 0.448 556 I N 0.197 120.751 120.570 -0.026 0.000 2.406 556 I HA -0.084 4.093 4.170 0.011 0.000 0.249 556 I C 1.220 177.322 176.117 -0.025 0.000 1.122 556 I CA 0.036 61.322 61.300 -0.022 0.000 1.431 556 I CB -0.144 37.844 38.000 -0.020 0.000 1.087 556 I HN 0.069 nan 8.210 nan 0.000 0.424 557 L N 0.000 121.202 121.223 -0.035 0.000 2.949 557 L HA 0.000 4.347 4.340 0.011 0.000 0.249 557 L CA 0.000 54.818 54.840 -0.036 0.000 0.813 557 L CB 0.000 42.026 42.059 -0.055 0.000 0.961 557 L HN 0.000 nan 8.230 nan 0.000 0.502