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 3c14_1_A DATA FIRST_RESID 377 DATA SEQUENCE MMFHKIYIQK HDNVSILFAD IEGFTSLASQ CTAQELVMTL NELFARFDKL DATA SEQUENCE AAENHCLRIK ILGDCYYCVS GLPEARADHA HCCVEMGMDM IEAISLVREM DATA SEQUENCE TGVNVNMRVG IHSGRVHCGV LGLRKWQFDV WSNDVTLANH MEAGGKAGRI DATA SEQUENCE HITKATLSYL NGDYEVEPGC GGERNAYLKE HSIETFLIL 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 377 M HA 0.000 nan 4.480 nan 0.000 0.227 377 M C 0.000 176.295 176.300 -0.008 0.000 1.140 377 M CA 0.000 55.312 55.300 0.020 0.000 0.988 377 M CB 0.000 32.611 32.600 0.019 0.000 1.302 378 M N -0.190 119.424 119.600 0.023 0.000 2.394 378 M HA 0.263 4.748 4.480 0.008 0.000 0.266 378 M C -0.510 175.700 176.300 -0.149 0.000 1.098 378 M CA 0.624 55.895 55.300 -0.048 0.000 1.149 378 M CB 0.318 32.915 32.600 -0.006 0.000 1.369 378 M HN 0.123 nan 8.290 nan 0.000 0.450 379 F N -0.403 119.498 119.950 -0.081 0.000 2.397 379 F HA 0.257 4.789 4.527 0.007 0.000 0.331 379 F C 0.571 176.329 175.800 -0.070 0.000 1.090 379 F CA -0.800 57.155 58.000 -0.075 0.000 1.065 379 F CB 0.482 39.464 39.000 -0.030 0.000 1.184 379 F HN -0.010 nan 8.300 nan 0.000 0.499 380 H N 1.091 120.267 119.070 0.176 0.000 2.948 380 H HA 0.012 4.572 4.556 0.007 0.000 0.351 380 H C 0.176 175.598 175.328 0.156 0.000 1.079 380 H CA 0.180 56.321 56.048 0.154 0.000 1.407 380 H CB 0.502 30.354 29.762 0.148 0.000 1.373 380 H HN 0.391 nan 8.280 nan 0.000 0.605 381 K N 2.887 123.449 120.400 0.269 0.000 2.447 381 K HA 0.039 4.364 4.320 0.008 0.000 0.281 381 K C -0.811 175.845 176.600 0.093 0.000 1.031 381 K CA -0.398 55.944 56.287 0.092 0.000 1.019 381 K CB 0.126 32.617 32.500 -0.014 0.000 0.918 381 K HN 0.411 nan 8.250 nan 0.000 0.476 382 I N 3.106 123.657 120.570 -0.032 0.000 2.342 382 I HA 0.146 4.321 4.170 0.008 0.000 0.291 382 I C -0.803 175.238 176.117 -0.126 0.000 1.010 382 I CA -0.486 60.806 61.300 -0.014 0.000 1.308 382 I CB 0.493 38.454 38.000 -0.064 0.000 1.400 382 I HN 0.357 nan 8.210 nan 0.000 0.488 383 Y N 6.954 127.213 120.300 -0.068 0.000 2.812 383 Y HA 0.641 5.195 4.550 0.007 0.000 0.354 383 Y C -0.218 175.658 175.900 -0.041 0.000 1.276 383 Y CA -0.420 57.643 58.100 -0.061 0.000 1.639 383 Y CB -0.318 38.044 38.460 -0.164 0.000 1.741 383 Y HN 0.476 nan 8.280 nan 0.000 0.479 384 I N 1.826 122.436 120.570 0.068 0.000 2.656 384 I HA 0.340 4.515 4.170 0.008 0.000 0.292 384 I C -1.140 175.041 176.117 0.106 0.000 1.144 384 I CA -0.917 60.447 61.300 0.106 0.000 1.038 384 I CB 2.367 40.374 38.000 0.012 0.000 1.244 384 I HN 0.230 nan 8.210 nan 0.000 0.420 385 Q N 5.048 124.944 119.800 0.160 0.000 2.372 385 Q HA 0.514 4.859 4.340 0.008 0.000 0.273 385 Q C -1.255 174.669 176.000 -0.127 0.000 1.078 385 Q CA -1.146 54.669 55.803 0.020 0.000 0.806 385 Q CB 2.935 31.676 28.738 0.004 0.000 1.332 385 Q HN 0.411 nan 8.270 nan 0.000 0.435 386 K N 1.813 122.056 120.400 -0.261 0.000 2.270 386 K HA 0.185 4.510 4.320 0.008 0.000 0.276 386 K C -1.168 175.045 176.600 -0.644 0.000 1.023 386 K CA -0.165 55.866 56.287 -0.427 0.000 0.955 386 K CB 0.546 32.855 32.500 -0.318 0.000 0.975 386 K HN 0.713 nan 8.250 nan 0.000 0.471 387 H N 2.806 121.801 119.070 -0.125 0.000 3.181 387 H HA 0.170 4.731 4.556 0.007 0.000 0.331 387 H C -1.216 174.050 175.328 -0.104 0.000 0.988 387 H CA -0.810 55.190 56.048 -0.080 0.000 1.449 387 H CB 1.181 30.920 29.762 -0.038 0.000 1.749 387 H HN 0.687 nan 8.280 nan 0.000 0.501 388 D N 1.187 121.594 120.400 0.011 0.000 2.432 388 D HA 0.137 4.782 4.640 0.008 0.000 0.258 388 D C 0.375 176.602 176.300 -0.121 0.000 1.146 388 D CA -0.476 53.500 54.000 -0.039 0.000 1.015 388 D CB 0.591 41.380 40.800 -0.018 0.000 1.107 388 D HN 0.332 nan 8.370 nan 0.000 0.529 389 N N -1.189 117.409 118.700 -0.169 0.000 2.721 389 N HA -0.139 4.606 4.740 0.008 0.000 0.249 389 N C -0.788 174.128 175.510 -0.990 0.000 1.072 389 N CA 0.790 53.558 53.050 -0.470 0.000 0.710 389 N CB -1.684 36.614 38.487 -0.315 0.000 0.993 389 N HN 0.301 nan 8.380 nan 0.000 0.547 390 V N -4.121 115.468 119.914 -0.542 0.000 2.975 390 V HA 0.906 5.031 4.120 0.008 0.000 0.318 390 V C 0.454 176.435 176.094 -0.190 0.000 1.077 390 V CA -0.756 61.308 62.300 -0.393 0.000 1.000 390 V CB 2.540 34.265 31.823 -0.164 0.000 1.066 390 V HN 0.074 nan 8.190 nan 0.000 0.452 391 S N 2.409 118.095 115.700 -0.023 0.000 2.647 391 S HA 0.754 5.229 4.470 0.008 0.000 0.300 391 S C -0.766 173.870 174.600 0.060 0.000 1.129 391 S CA -0.282 57.940 58.200 0.036 0.000 1.029 391 S CB 1.101 64.349 63.200 0.080 0.000 1.007 391 S HN 0.654 nan 8.310 nan 0.000 0.484 392 I N 3.009 123.640 120.570 0.101 0.000 2.336 392 I HA 0.486 4.660 4.170 0.008 0.000 0.292 392 I C -0.500 175.743 176.117 0.210 0.000 0.991 392 I CA -0.374 61.024 61.300 0.164 0.000 1.227 392 I CB 1.190 39.330 38.000 0.232 0.000 1.366 392 I HN 0.507 nan 8.210 nan 0.000 0.466 393 L N 6.551 127.880 121.223 0.177 0.000 2.342 393 L HA 0.590 4.934 4.340 0.008 0.000 0.276 393 L C -1.451 175.533 176.870 0.189 0.000 0.997 393 L CA -0.341 54.608 54.840 0.182 0.000 0.838 393 L CB 0.615 42.732 42.059 0.096 0.000 1.224 393 L HN 0.341 nan 8.230 nan 0.000 0.416 394 F N 3.844 123.854 119.950 0.099 0.000 2.421 394 F HA 0.726 5.257 4.527 0.008 0.000 0.337 394 F C 0.442 176.305 175.800 0.105 0.000 1.105 394 F CA -0.350 57.711 58.000 0.103 0.000 1.049 394 F CB 2.036 41.033 39.000 -0.004 0.000 1.139 394 F HN 0.492 nan 8.300 nan 0.000 0.479 395 A N 3.327 126.313 122.820 0.277 0.000 2.375 395 A HA 0.517 4.841 4.320 0.008 0.000 0.295 395 A C -1.469 176.261 177.584 0.243 0.000 1.066 395 A CA -0.588 51.575 52.037 0.210 0.000 0.722 395 A CB 1.124 20.196 19.000 0.120 0.000 1.206 395 A HN 0.665 nan 8.150 nan 0.000 0.435 396 D N 2.092 122.606 120.400 0.190 0.000 2.419 396 D HA 0.606 5.250 4.640 0.008 0.000 0.234 396 D C -0.752 175.641 176.300 0.155 0.000 1.014 396 D CA -0.291 53.806 54.000 0.162 0.000 0.919 396 D CB 1.629 42.497 40.800 0.113 0.000 1.366 396 D HN 0.488 nan 8.370 nan 0.000 0.490 397 I N 1.855 122.510 120.570 0.142 0.000 2.331 397 I HA 0.172 4.347 4.170 0.008 0.000 0.292 397 I C 0.596 176.806 176.117 0.155 0.000 0.998 397 I CA -0.656 60.740 61.300 0.160 0.000 1.267 397 I CB 1.230 39.348 38.000 0.197 0.000 1.386 397 I HN 0.068 nan 8.210 nan 0.000 0.476 398 E N 4.881 125.157 120.200 0.128 0.000 2.223 398 E HA 0.208 4.563 4.350 0.008 0.000 0.282 398 E C 0.879 177.549 176.600 0.117 0.000 1.046 398 E CA 0.219 56.683 56.400 0.107 0.000 0.857 398 E CB 1.395 31.139 29.700 0.073 0.000 1.055 398 E HN 0.960 nan 8.360 nan 0.000 0.409 399 G N 3.854 112.727 108.800 0.122 0.000 2.176 399 G HA2 -0.348 3.616 3.960 0.008 0.000 0.252 399 G HA3 -0.348 3.616 3.960 0.008 0.000 0.252 399 G C 0.498 175.470 174.900 0.120 0.000 1.024 399 G CA 0.439 45.598 45.100 0.098 0.000 0.755 399 G HN 0.638 nan 8.290 nan 0.000 0.507 400 F N 1.525 121.496 119.950 0.034 0.000 2.161 400 F HA -0.102 4.429 4.527 0.006 0.000 0.300 400 F C 2.422 178.239 175.800 0.027 0.000 1.089 400 F CA 2.631 60.652 58.000 0.035 0.000 1.282 400 F CB -0.286 38.748 39.000 0.057 0.000 1.010 400 F HN 0.176 nan 8.300 nan 0.000 0.485 401 T N -0.305 114.224 114.554 -0.041 0.000 2.867 401 T HA -0.189 4.165 4.350 0.008 0.000 0.268 401 T C 2.261 176.863 174.700 -0.164 0.000 1.057 401 T CA 1.456 63.468 62.100 -0.146 0.000 1.136 401 T CB -0.794 68.091 68.868 0.029 0.000 0.874 401 T HN 0.511 nan 8.240 nan 0.000 0.466 402 S N 2.007 117.651 115.700 -0.094 0.000 2.368 402 S HA -0.042 4.432 4.470 0.008 0.000 0.225 402 S C 2.033 176.563 174.600 -0.117 0.000 1.030 402 S CA 0.779 58.933 58.200 -0.078 0.000 0.999 402 S CB -0.803 62.376 63.200 -0.034 0.000 0.844 402 S HN 0.310 nan 8.310 nan 0.000 0.459 403 L N 2.125 123.253 121.223 -0.158 0.000 2.046 403 L HA 0.167 4.512 4.340 0.008 0.000 0.208 403 L C 2.720 179.445 176.870 -0.241 0.000 1.077 403 L CA 1.667 56.403 54.840 -0.174 0.000 0.747 403 L CB -1.030 40.932 42.059 -0.162 0.000 0.896 403 L HN 0.381 nan 8.230 nan 0.000 0.432 404 A N -1.204 121.373 122.820 -0.406 0.000 2.076 404 A HA -0.191 4.133 4.320 0.008 0.000 0.220 404 A C 2.377 179.844 177.584 -0.195 0.000 1.160 404 A CA 1.816 53.620 52.037 -0.388 0.000 0.653 404 A CB -0.815 17.845 19.000 -0.567 0.000 0.801 404 A HN 0.659 nan 8.150 nan 0.000 0.455 405 S N -2.013 113.596 115.700 -0.151 0.000 2.492 405 S HA 0.015 4.489 4.470 0.008 0.000 0.218 405 S C 1.604 176.161 174.600 -0.071 0.000 1.016 405 S CA 0.356 58.502 58.200 -0.090 0.000 0.916 405 S CB -0.051 63.107 63.200 -0.070 0.000 0.791 405 S HN 0.481 nan 8.310 nan 0.000 0.513 406 Q N 0.946 120.699 119.800 -0.079 0.000 2.389 406 Q HA 0.200 4.544 4.340 0.008 0.000 0.204 406 Q C 1.054 177.023 176.000 -0.052 0.000 0.944 406 Q CA 0.600 56.368 55.803 -0.058 0.000 0.908 406 Q CB 0.157 28.861 28.738 -0.056 0.000 1.002 406 Q HN 0.864 nan 8.270 nan 0.000 0.493 407 C N -1.057 118.206 119.300 -0.062 0.000 2.889 407 C HA 0.755 5.219 4.460 0.008 0.000 0.307 407 C C 0.680 175.644 174.990 -0.044 0.000 1.251 407 C CA -1.092 57.897 59.018 -0.048 0.000 1.593 407 C CB 0.978 28.689 27.740 -0.048 0.000 2.104 407 C HN 0.337 nan 8.230 nan 0.000 0.476 408 T N -0.318 114.218 114.554 -0.030 0.000 2.900 408 T HA 0.448 4.802 4.350 0.008 0.000 0.307 408 T C 1.367 176.056 174.700 -0.017 0.000 1.065 408 T CA 0.261 62.348 62.100 -0.022 0.000 1.105 408 T CB 0.810 69.670 68.868 -0.014 0.000 0.979 408 T HN 1.808 nan 8.240 nan 0.000 0.544 409 A N 1.214 124.028 122.820 -0.009 0.000 1.971 409 A HA -0.207 4.118 4.320 0.008 0.000 0.222 409 A C 2.475 180.064 177.584 0.009 0.000 1.182 409 A CA 1.825 53.864 52.037 0.003 0.000 0.649 409 A CB -0.988 18.018 19.000 0.010 0.000 0.818 409 A HN 0.910 nan 8.150 nan 0.000 0.458 410 Q N -0.605 119.197 119.800 0.003 0.000 1.985 410 Q HA -0.248 4.097 4.340 0.008 0.000 0.207 410 Q C 2.083 178.083 176.000 0.001 0.000 0.996 410 Q CA 2.199 58.004 55.803 0.004 0.000 0.851 410 Q CB -0.340 28.397 28.738 -0.000 0.000 0.921 410 Q HN 0.867 nan 8.270 nan 0.000 0.418 411 E N 0.536 120.731 120.200 -0.008 0.000 2.077 411 E HA -0.199 4.156 4.350 0.008 0.000 0.193 411 E C 2.075 178.667 176.600 -0.014 0.000 0.989 411 E CA 0.837 57.228 56.400 -0.014 0.000 0.800 411 E CB -0.214 29.473 29.700 -0.022 0.000 0.746 411 E HN 0.121 nan 8.360 nan 0.000 0.452 412 L N 0.966 122.183 121.223 -0.011 0.000 1.989 412 L HA -0.192 4.153 4.340 0.008 0.000 0.211 412 L C 2.262 179.155 176.870 0.038 0.000 1.071 412 L CA 1.562 56.403 54.840 0.001 0.000 0.749 412 L CB -0.381 41.673 42.059 -0.009 0.000 0.890 412 L HN -0.031 nan 8.230 nan 0.000 0.431 413 V N -0.530 119.411 119.914 0.046 0.000 2.490 413 V HA -0.312 3.813 4.120 0.008 0.000 0.250 413 V C 2.535 178.650 176.094 0.034 0.000 1.061 413 V CA 2.127 64.464 62.300 0.061 0.000 1.064 413 V CB -0.634 31.223 31.823 0.056 0.000 0.670 413 V HN 0.465 nan 8.190 nan 0.000 0.461 414 M N -0.186 119.420 119.600 0.011 0.000 2.132 414 M HA -0.135 4.350 4.480 0.008 0.000 0.263 414 M C 2.285 178.565 176.300 -0.033 0.000 1.065 414 M CA 1.989 57.285 55.300 -0.007 0.000 1.122 414 M CB -0.690 31.905 32.600 -0.010 0.000 1.365 414 M HN 0.377 nan 8.290 nan 0.000 0.411 415 T N 1.000 115.528 114.554 -0.043 0.000 2.867 415 T HA -0.099 4.255 4.350 0.008 0.000 0.268 415 T C 1.707 176.313 174.700 -0.156 0.000 1.057 415 T CA 0.881 62.930 62.100 -0.086 0.000 1.136 415 T CB -0.223 68.602 68.868 -0.071 0.000 0.874 415 T HN 0.142 nan 8.240 nan 0.000 0.466 416 L N 2.034 123.192 121.223 -0.109 0.000 1.976 416 L HA -0.009 4.335 4.340 0.008 0.000 0.209 416 L C 2.307 179.050 176.870 -0.212 0.000 1.071 416 L CA 1.670 56.399 54.840 -0.185 0.000 0.746 416 L CB -0.788 41.320 42.059 0.082 0.000 0.890 416 L HN 0.288 nan 8.230 nan 0.000 0.432 417 N N -1.061 117.630 118.700 -0.015 0.000 2.223 417 N HA -0.231 4.513 4.740 0.008 0.000 0.185 417 N C 1.819 177.305 175.510 -0.040 0.000 1.016 417 N CA 0.864 53.939 53.050 0.041 0.000 0.863 417 N CB 0.040 38.556 38.487 0.049 0.000 0.983 417 N HN 0.380 nan 8.380 nan 0.000 0.429 418 E N 0.857 120.996 120.200 -0.102 0.000 2.204 418 E HA -0.145 4.209 4.350 0.008 0.000 0.194 418 E C 1.983 178.464 176.600 -0.198 0.000 0.989 418 E CA 0.402 56.735 56.400 -0.112 0.000 0.824 418 E CB 0.039 29.680 29.700 -0.098 0.000 0.756 418 E HN 0.372 nan 8.360 nan 0.000 0.477 419 L N -0.438 120.554 121.223 -0.386 0.000 2.102 419 L HA -0.032 4.312 4.340 0.008 0.000 0.202 419 L C 1.944 178.345 176.870 -0.782 0.000 1.076 419 L CA 1.250 55.688 54.840 -0.669 0.000 0.761 419 L CB -0.390 41.081 42.059 -0.980 0.000 0.921 419 L HN -0.046 nan 8.230 nan 0.000 0.444 420 F N -0.032 119.683 119.950 -0.391 0.000 2.502 420 F HA 0.103 4.635 4.527 0.007 0.000 0.298 420 F C 2.413 178.231 175.800 0.030 0.000 1.111 420 F CA 0.532 58.428 58.000 -0.172 0.000 1.445 420 F CB -1.409 37.608 39.000 0.029 0.000 1.081 420 F HN 0.179 nan 8.300 nan 0.000 0.558 421 A N 0.322 123.209 122.820 0.113 0.000 1.873 421 A HA -0.182 4.142 4.320 0.008 0.000 0.215 421 A C 2.305 179.949 177.584 0.100 0.000 1.186 421 A CA 1.648 53.743 52.037 0.097 0.000 0.616 421 A CB -0.587 18.437 19.000 0.040 0.000 0.823 421 A HN 0.242 nan 8.150 nan 0.000 0.442 422 R N -0.941 119.591 120.500 0.054 0.000 2.081 422 R HA -0.108 4.236 4.340 0.008 0.000 0.235 422 R C 1.655 178.103 176.300 0.246 0.000 1.131 422 R CA 1.753 57.914 56.100 0.102 0.000 0.960 422 R CB -0.850 29.484 30.300 0.056 0.000 0.856 422 R HN 0.394 nan 8.270 nan 0.000 0.436 423 F N 1.179 121.132 119.950 0.006 0.000 2.095 423 F HA -0.138 4.394 4.527 0.007 0.000 0.298 423 F C 1.921 177.747 175.800 0.043 0.000 1.104 423 F CA 1.569 59.532 58.000 -0.061 0.000 1.232 423 F CB -0.989 37.894 39.000 -0.195 0.000 0.987 423 F HN 0.114 nan 8.300 nan 0.000 0.475 424 D N -0.117 120.497 120.400 0.357 0.000 2.144 424 D HA -0.132 4.512 4.640 0.008 0.000 0.199 424 D C 2.231 178.606 176.300 0.125 0.000 0.984 424 D CA 1.092 55.238 54.000 0.243 0.000 0.834 424 D CB -0.223 40.692 40.800 0.192 0.000 0.955 424 D HN 0.205 nan 8.370 nan 0.000 0.465 425 K N -0.052 120.411 120.400 0.105 0.000 2.026 425 K HA -0.060 4.265 4.320 0.008 0.000 0.208 425 K C 2.194 178.809 176.600 0.025 0.000 1.048 425 K CA 0.703 57.022 56.287 0.052 0.000 0.929 425 K CB -0.165 32.363 32.500 0.048 0.000 0.713 425 K HN 0.147 nan 8.250 nan 0.000 0.439 426 L N 0.378 121.621 121.223 0.034 0.000 2.141 426 L HA -0.160 4.185 4.340 0.008 0.000 0.209 426 L C 2.534 179.382 176.870 -0.037 0.000 1.094 426 L CA 0.960 55.791 54.840 -0.015 0.000 0.763 426 L CB -0.538 41.498 42.059 -0.037 0.000 0.908 426 L HN 0.203 nan 8.230 nan 0.000 0.437 427 A N 0.251 123.071 122.820 -0.000 0.000 1.877 427 A HA -0.195 4.130 4.320 0.008 0.000 0.216 427 A C 2.543 180.107 177.584 -0.033 0.000 1.186 427 A CA 1.882 53.924 52.037 0.008 0.000 0.620 427 A CB -0.773 18.285 19.000 0.098 0.000 0.822 427 A HN 0.386 nan 8.150 nan 0.000 0.443 428 A N -0.257 122.540 122.820 -0.037 0.000 1.930 428 A HA -0.128 4.197 4.320 0.008 0.000 0.217 428 A C 1.883 179.362 177.584 -0.176 0.000 1.175 428 A CA 1.624 53.617 52.037 -0.072 0.000 0.627 428 A CB -0.478 18.496 19.000 -0.043 0.000 0.815 428 A HN 0.653 nan 8.150 nan 0.000 0.443 429 E N 0.230 120.320 120.200 -0.183 0.000 2.072 429 E HA -0.101 4.254 4.350 0.008 0.000 0.190 429 E C 0.838 177.140 176.600 -0.497 0.000 0.982 429 E CA 0.952 57.183 56.400 -0.281 0.000 0.803 429 E CB -0.151 29.462 29.700 -0.144 0.000 0.755 429 E HN 0.479 nan 8.360 nan 0.000 0.453 430 N N 0.804 119.337 118.700 -0.279 0.000 2.434 430 N HA -0.040 4.704 4.740 0.008 0.000 0.196 430 N C -0.519 174.956 175.510 -0.059 0.000 1.183 430 N CA 0.431 53.389 53.050 -0.155 0.000 0.849 430 N CB 0.081 38.541 38.487 -0.044 0.000 0.992 430 N HN 0.292 nan 8.380 nan 0.000 0.460 431 H N -2.606 116.467 119.070 0.006 0.000 3.047 431 H HA -0.157 4.403 4.556 0.007 0.000 0.263 431 H C -0.347 174.980 175.328 -0.002 0.000 1.168 431 H CA 0.455 56.504 56.048 0.002 0.000 1.152 431 H CB -2.363 27.404 29.762 0.008 0.000 1.278 431 H HN 0.279 nan 8.280 nan 0.000 0.339 432 C N 1.604 120.939 119.300 0.058 0.000 2.307 432 C HA 0.464 4.928 4.460 0.008 0.000 0.340 432 C C 1.261 176.258 174.990 0.011 0.000 1.275 432 C CA -0.964 58.078 59.018 0.040 0.000 1.811 432 C CB 0.589 28.352 27.740 0.039 0.000 2.372 432 C HN 0.332 nan 8.230 nan 0.000 0.531 433 L N 5.084 126.301 121.223 -0.010 0.000 2.325 433 L HA 0.284 4.628 4.340 0.008 0.000 0.284 433 L C 0.776 177.606 176.870 -0.066 0.000 1.089 433 L CA 0.346 55.154 54.840 -0.052 0.000 0.836 433 L CB -0.083 41.925 42.059 -0.084 0.000 1.184 433 L HN 0.608 nan 8.230 nan 0.000 0.444 434 R N 4.436 124.883 120.500 -0.089 0.000 2.570 434 R HA 0.100 4.445 4.340 0.008 0.000 0.277 434 R C 0.370 176.509 176.300 -0.268 0.000 1.039 434 R CA 0.608 56.590 56.100 -0.196 0.000 1.065 434 R CB 0.509 30.707 30.300 -0.170 0.000 0.964 434 R HN 0.829 nan 8.270 nan 0.000 0.428 435 I N 2.096 122.369 120.570 -0.495 0.000 3.196 435 I HA 0.148 4.322 4.170 0.008 0.000 0.248 435 I C 0.260 175.992 176.117 -0.642 0.000 1.105 435 I CA 0.517 61.500 61.300 -0.528 0.000 1.482 435 I CB 0.081 37.623 38.000 -0.764 0.000 1.400 435 I HN 0.366 nan 8.210 nan 0.000 0.464 436 K N 1.085 120.873 120.400 -1.019 0.000 2.546 436 K HA 0.477 4.802 4.320 0.008 0.000 0.264 436 K C -1.522 174.662 176.600 -0.694 0.000 0.937 436 K CA -0.676 55.190 56.287 -0.703 0.000 0.833 436 K CB 3.010 35.216 32.500 -0.490 0.000 1.378 436 K HN -0.069 nan 8.250 nan 0.000 0.432 437 I N 3.828 124.102 120.570 -0.494 0.000 2.307 437 I HA 0.267 4.442 4.170 0.008 0.000 0.289 437 I C -0.330 175.629 176.117 -0.264 0.000 1.021 437 I CA -0.421 60.583 61.300 -0.494 0.000 1.224 437 I CB 0.354 38.013 38.000 -0.569 0.000 1.376 437 I HN 0.444 nan 8.210 nan 0.000 0.470 438 L N 6.516 127.638 121.223 -0.169 0.000 2.321 438 L HA 0.458 4.803 4.340 0.008 0.000 0.272 438 L C 1.295 178.117 176.870 -0.079 0.000 1.050 438 L CA -0.183 54.618 54.840 -0.065 0.000 0.893 438 L CB 0.756 42.830 42.059 0.026 0.000 1.272 438 L HN 0.953 nan 8.230 nan 0.000 0.435 439 G N 2.813 111.567 108.800 -0.076 0.000 2.815 439 G HA2 -0.412 3.553 3.960 0.008 0.000 0.326 439 G HA3 -0.412 3.553 3.960 0.008 0.000 0.326 439 G C 0.597 175.419 174.900 -0.130 0.000 1.191 439 G CA 0.608 45.660 45.100 -0.081 0.000 0.965 439 G HN 0.791 nan 8.290 nan 0.000 0.564 440 D N 0.468 120.702 120.400 -0.277 0.000 2.424 440 D HA 0.304 4.948 4.640 0.008 0.000 0.220 440 D C 0.352 176.649 176.300 -0.005 0.000 1.150 440 D CA 0.492 54.329 54.000 -0.272 0.000 0.831 440 D CB -0.282 39.958 40.800 -0.933 0.000 0.981 440 D HN 0.607 nan 8.370 nan 0.000 0.500 441 C N 1.011 120.307 119.300 -0.008 0.000 2.408 441 C HA 0.640 5.104 4.460 0.008 0.000 0.321 441 C C -1.508 173.515 174.990 0.055 0.000 1.245 441 C CA -0.683 58.386 59.018 0.084 0.000 1.523 441 C CB -0.055 27.740 27.740 0.092 0.000 2.178 441 C HN 0.346 nan 8.230 nan 0.000 0.488 442 Y N 6.158 126.460 120.300 0.002 0.000 2.376 442 Y HA 0.706 5.260 4.550 0.007 0.000 0.340 442 Y C -0.887 174.960 175.900 -0.088 0.000 0.965 442 Y CA -0.651 57.397 58.100 -0.086 0.000 1.078 442 Y CB 1.164 39.669 38.460 0.076 0.000 1.193 442 Y HN 0.767 nan 8.280 nan 0.000 0.452 443 Y N 2.912 122.906 120.300 -0.510 0.000 2.470 443 Y HA 0.648 5.203 4.550 0.008 0.000 0.341 443 Y C -1.294 174.354 175.900 -0.421 0.000 1.021 443 Y CA -2.522 55.228 58.100 -0.584 0.000 1.025 443 Y CB 0.886 38.490 38.460 -1.427 0.000 1.266 443 Y HN 0.769 nan 8.280 nan 0.000 0.448 444 C N 2.842 122.067 119.300 -0.125 0.000 3.220 444 C HA 0.608 5.072 4.460 0.008 0.000 0.352 444 C C -0.370 174.619 174.990 -0.002 0.000 1.031 444 C CA -1.027 57.939 59.018 -0.086 0.000 1.338 444 C CB -0.316 27.458 27.740 0.057 0.000 1.763 444 C HN 1.120 nan 8.230 nan 0.000 0.548 445 V N 3.123 123.037 119.914 0.000 0.000 2.872 445 V HA 0.493 4.617 4.120 0.008 0.000 0.307 445 V C 0.536 176.645 176.094 0.026 0.000 1.072 445 V CA 1.391 63.709 62.300 0.031 0.000 1.148 445 V CB 1.687 33.531 31.823 0.034 0.000 0.954 445 V HN 1.137 nan 8.190 nan 0.000 0.490 446 S N 3.910 119.631 115.700 0.035 0.000 2.501 446 S HA 0.737 5.212 4.470 0.008 0.000 0.301 446 S C 0.520 175.131 174.600 0.017 0.000 1.096 446 S CA 0.309 58.535 58.200 0.042 0.000 1.063 446 S CB 1.220 64.465 63.200 0.075 0.000 1.042 446 S HN 2.307 nan 8.310 nan 0.000 0.494 447 G N 2.519 111.316 108.800 -0.006 0.000 2.175 447 G HA2 -0.100 3.864 3.960 0.008 0.000 0.182 447 G HA3 -0.100 3.864 3.960 0.008 0.000 0.182 447 G C -0.501 174.326 174.900 -0.122 0.000 1.003 447 G CA -0.086 44.966 45.100 -0.080 0.000 0.666 447 G HN 0.715 nan 8.290 nan 0.000 0.506 448 L N 0.578 121.746 121.223 -0.092 0.000 2.370 448 L HA 0.553 4.898 4.340 0.008 0.000 0.266 448 L C -1.056 175.750 176.870 -0.107 0.000 1.002 448 L CA -2.085 52.675 54.840 -0.133 0.000 0.818 448 L CB 2.515 44.526 42.059 -0.081 0.000 1.325 448 L HN -0.063 nan 8.230 nan 0.000 0.418 449 P HA 0.067 nan 4.420 nan 0.000 0.235 449 P C -0.261 176.927 177.300 -0.187 0.000 1.177 449 P CA 0.618 63.614 63.100 -0.172 0.000 0.785 449 P CB 0.710 32.327 31.700 -0.138 0.000 0.885 450 E N -0.512 119.612 120.200 -0.125 0.000 2.266 450 E HA 0.573 4.927 4.350 0.008 0.000 0.268 450 E C -0.613 175.938 176.600 -0.083 0.000 0.879 450 E CA -1.075 55.269 56.400 -0.093 0.000 0.762 450 E CB 2.143 31.816 29.700 -0.046 0.000 1.199 450 E HN -0.024 nan 8.360 nan 0.000 0.422 451 A N 2.782 125.560 122.820 -0.070 0.000 2.583 451 A HA 0.096 4.421 4.320 0.008 0.000 0.231 451 A C 0.038 177.600 177.584 -0.037 0.000 1.065 451 A CA 0.734 52.732 52.037 -0.065 0.000 0.760 451 A CB 0.278 19.252 19.000 -0.042 0.000 1.001 451 A HN 0.613 nan 8.150 nan 0.000 0.509 452 R N 1.015 121.506 120.500 -0.016 0.000 2.673 452 R HA 0.536 4.881 4.340 0.008 0.000 0.281 452 R C 0.698 177.067 176.300 0.115 0.000 0.991 452 R CA -0.017 56.097 56.100 0.023 0.000 0.896 452 R CB 1.630 31.936 30.300 0.010 0.000 1.201 452 R HN 0.814 nan 8.270 nan 0.000 0.457 453 A N 2.265 125.136 122.820 0.085 0.000 1.968 453 A HA -0.091 4.233 4.320 0.008 0.000 0.217 453 A C 0.680 178.344 177.584 0.133 0.000 1.169 453 A CA 1.413 53.526 52.037 0.126 0.000 0.638 453 A CB -0.062 18.979 19.000 0.068 0.000 0.812 453 A HN 0.826 nan 8.150 nan 0.000 0.446 454 D N -0.520 119.939 120.400 0.098 0.000 2.491 454 D HA 0.023 4.667 4.640 0.008 0.000 0.228 454 D C 0.816 177.153 176.300 0.062 0.000 1.183 454 D CA 0.314 54.424 54.000 0.183 0.000 0.827 454 D CB -1.044 39.820 40.800 0.107 0.000 0.989 454 D HN 0.775 nan 8.370 nan 0.000 0.494 455 H N -0.302 118.771 119.070 0.005 0.000 2.457 455 H HA 0.028 4.588 4.556 0.007 0.000 0.297 455 H C 1.722 176.999 175.328 -0.084 0.000 1.092 455 H CA 1.759 57.768 56.048 -0.066 0.000 1.309 455 H CB -0.112 29.562 29.762 -0.148 0.000 1.382 455 H HN 0.220 nan 8.280 nan 0.000 0.535 456 A N 0.267 122.772 122.820 -0.524 0.000 2.063 456 A HA 0.047 4.372 4.320 0.008 0.000 0.211 456 A C 1.618 179.088 177.584 -0.191 0.000 1.177 456 A CA 0.482 52.320 52.037 -0.331 0.000 0.759 456 A CB -0.427 18.319 19.000 -0.424 0.000 0.857 456 A HN 0.577 nan 8.150 nan 0.000 0.468 457 H N -1.032 118.016 119.070 -0.037 0.000 2.421 457 H HA -0.125 4.436 4.556 0.008 0.000 0.298 457 H C 2.111 177.485 175.328 0.077 0.000 1.087 457 H CA 1.627 57.732 56.048 0.096 0.000 1.330 457 H CB -0.267 29.550 29.762 0.092 0.000 1.388 457 H HN 0.535 nan 8.280 nan 0.000 0.526 458 C N -0.242 119.153 119.300 0.157 0.000 2.455 458 C HA -0.210 4.254 4.460 0.008 0.000 0.281 458 C C 2.969 177.996 174.990 0.061 0.000 1.237 458 C CA 0.878 59.974 59.018 0.131 0.000 1.726 458 C CB -0.912 26.911 27.740 0.138 0.000 2.068 458 C HN 0.711 nan 8.230 nan 0.000 0.466 459 C N 0.641 119.957 119.300 0.026 0.000 2.385 459 C HA -0.134 4.331 4.460 0.008 0.000 0.275 459 C C 2.709 177.668 174.990 -0.052 0.000 1.207 459 C CA 1.369 60.383 59.018 -0.007 0.000 1.760 459 C CB -1.527 26.214 27.740 0.001 0.000 2.051 459 C HN 0.565 nan 8.230 nan 0.000 0.467 460 V N 0.797 120.654 119.914 -0.096 0.000 2.255 460 V HA -0.219 3.906 4.120 0.008 0.000 0.247 460 V C 2.584 178.577 176.094 -0.170 0.000 1.051 460 V CA 2.065 64.231 62.300 -0.224 0.000 1.018 460 V CB -0.678 30.831 31.823 -0.523 0.000 0.641 460 V HN 0.510 nan 8.190 nan 0.000 0.445 461 E N -0.526 119.637 120.200 -0.062 0.000 2.150 461 E HA -0.220 4.134 4.350 0.008 0.000 0.193 461 E C 2.028 178.607 176.600 -0.035 0.000 0.985 461 E CA 1.514 57.913 56.400 -0.002 0.000 0.814 461 E CB -0.371 29.381 29.700 0.085 0.000 0.752 461 E HN 0.654 nan 8.360 nan 0.000 0.466 462 M N 0.165 119.738 119.600 -0.045 0.000 2.117 462 M HA -0.030 4.454 4.480 0.008 0.000 0.262 462 M C 2.043 178.257 176.300 -0.143 0.000 1.065 462 M CA 2.242 57.492 55.300 -0.084 0.000 1.114 462 M CB -0.578 31.986 32.600 -0.060 0.000 1.361 462 M HN 0.017 nan 8.290 nan 0.000 0.408 463 G N 0.212 108.939 108.800 -0.122 0.000 2.408 463 G HA2 -0.154 3.811 3.960 0.008 0.000 0.217 463 G HA3 -0.154 3.811 3.960 0.008 0.000 0.217 463 G C 1.499 176.325 174.900 -0.122 0.000 1.150 463 G CA 0.995 46.016 45.100 -0.133 0.000 0.776 463 G HN 0.445 nan 8.290 nan 0.000 0.542 464 M N 1.002 120.543 119.600 -0.098 0.000 2.106 464 M HA -0.088 4.397 4.480 0.008 0.000 0.259 464 M C 2.008 178.268 176.300 -0.067 0.000 1.068 464 M CA 1.337 56.596 55.300 -0.067 0.000 1.100 464 M CB -0.770 31.805 32.600 -0.042 0.000 1.351 464 M HN 0.157 nan 8.290 nan 0.000 0.404 465 D N -0.035 120.312 120.400 -0.089 0.000 2.144 465 D HA -0.098 4.547 4.640 0.008 0.000 0.200 465 D C 2.010 178.234 176.300 -0.127 0.000 0.978 465 D CA 1.179 55.125 54.000 -0.090 0.000 0.833 465 D CB -0.169 40.574 40.800 -0.095 0.000 0.961 465 D HN 0.414 nan 8.370 nan 0.000 0.470 466 M N 0.093 119.547 119.600 -0.242 0.000 2.229 466 M HA -0.091 4.393 4.480 0.008 0.000 0.264 466 M C 1.955 178.197 176.300 -0.098 0.000 1.063 466 M CA 0.762 55.848 55.300 -0.356 0.000 1.114 466 M CB 0.035 32.246 32.600 -0.648 0.000 1.387 466 M HN -0.017 nan 8.290 nan 0.000 0.420 467 I N 0.250 120.780 120.570 -0.067 0.000 2.315 467 I HA -0.204 3.970 4.170 0.008 0.000 0.248 467 I C 2.350 178.474 176.117 0.012 0.000 1.117 467 I CA 1.548 62.843 61.300 -0.009 0.000 1.404 467 I CB -1.318 36.675 38.000 -0.011 0.000 1.071 467 I HN 0.324 nan 8.210 nan 0.000 0.419 468 E N 1.573 121.774 120.200 0.002 0.000 2.051 468 E HA -0.074 4.281 4.350 0.008 0.000 0.189 468 E C 2.256 178.876 176.600 0.034 0.000 0.979 468 E CA 1.451 57.860 56.400 0.014 0.000 0.803 468 E CB -0.138 29.565 29.700 0.006 0.000 0.761 468 E HN 0.319 nan 8.360 nan 0.000 0.451 469 A N 1.569 124.422 122.820 0.054 0.000 1.873 469 A HA -0.210 4.115 4.320 0.008 0.000 0.218 469 A C 2.389 180.041 177.584 0.113 0.000 1.193 469 A CA 1.697 53.803 52.037 0.114 0.000 0.629 469 A CB -0.921 18.225 19.000 0.243 0.000 0.826 469 A HN 0.468 nan 8.150 nan 0.000 0.447 470 I N 0.077 120.735 120.570 0.146 0.000 2.286 470 I HA -0.162 4.013 4.170 0.008 0.000 0.248 470 I C 2.301 178.443 176.117 0.042 0.000 1.115 470 I CA 1.890 63.248 61.300 0.096 0.000 1.392 470 I CB -0.747 37.337 38.000 0.138 0.000 1.065 470 I HN 0.288 nan 8.210 nan 0.000 0.418 471 S N 1.122 116.846 115.700 0.039 0.000 2.383 471 S HA -0.149 4.325 4.470 0.008 0.000 0.229 471 S C 1.961 176.569 174.600 0.013 0.000 1.030 471 S CA 1.178 59.392 58.200 0.023 0.000 1.002 471 S CB -0.238 62.975 63.200 0.021 0.000 0.829 471 S HN 0.430 nan 8.310 nan 0.000 0.467 472 L N 0.887 122.118 121.223 0.012 0.000 2.056 472 L HA -0.012 4.332 4.340 0.008 0.000 0.207 472 L C 1.347 178.212 176.870 -0.009 0.000 1.078 472 L CA 0.801 55.643 54.840 0.003 0.000 0.749 472 L CB -0.438 41.624 42.059 0.004 0.000 0.901 472 L HN 0.175 nan 8.230 nan 0.000 0.433 473 V N -0.387 119.517 119.914 -0.017 0.000 3.252 473 V HA 0.088 4.213 4.120 0.008 0.000 0.350 473 V C 1.669 177.745 176.094 -0.031 0.000 1.329 473 V CA 0.211 62.489 62.300 -0.037 0.000 1.258 473 V CB -0.400 31.379 31.823 -0.073 0.000 1.208 473 V HN 0.380 nan 8.190 nan 0.000 0.462 474 R N 1.688 122.180 120.500 -0.014 0.000 2.098 474 R HA 0.015 4.360 4.340 0.008 0.000 0.203 474 R C 1.986 178.281 176.300 -0.007 0.000 1.166 474 R CA 1.105 57.201 56.100 -0.006 0.000 1.090 474 R CB 0.213 30.517 30.300 0.007 0.000 0.992 474 R HN 0.521 nan 8.270 nan 0.000 0.477 475 E N 1.431 121.628 120.200 -0.005 0.000 2.358 475 E HA -0.142 4.212 4.350 0.008 0.000 0.195 475 E C 1.915 178.509 176.600 -0.009 0.000 1.010 475 E CA 1.239 57.636 56.400 -0.005 0.000 0.856 475 E CB -0.506 29.193 29.700 -0.001 0.000 0.795 475 E HN 0.586 nan 8.360 nan 0.000 0.504 476 M N -0.636 118.957 119.600 -0.013 0.000 2.558 476 M HA 0.208 4.693 4.480 0.008 0.000 0.255 476 M C 0.830 177.118 176.300 -0.019 0.000 1.113 476 M CA 1.245 56.535 55.300 -0.016 0.000 1.097 476 M CB -0.000 32.589 32.600 -0.018 0.000 1.426 476 M HN -0.074 nan 8.290 nan 0.000 0.488 477 T N -0.660 113.881 114.554 -0.021 0.000 3.037 477 T HA 0.496 4.850 4.350 0.008 0.000 0.252 477 T C 1.536 176.222 174.700 -0.022 0.000 1.073 477 T CA 0.661 62.746 62.100 -0.026 0.000 1.091 477 T CB 0.527 69.376 68.868 -0.031 0.000 0.935 477 T HN 0.714 nan 8.240 nan 0.000 0.488 478 G N 0.874 109.664 108.800 -0.017 0.000 3.047 478 G HA2 -0.221 3.743 3.960 0.008 0.000 0.203 478 G HA3 -0.221 3.743 3.960 0.008 0.000 0.203 478 G C 0.113 175.006 174.900 -0.013 0.000 1.444 478 G CA -0.154 44.937 45.100 -0.015 0.000 1.020 478 G HN 0.628 nan 8.290 nan 0.000 0.563 479 V N 4.396 124.300 119.914 -0.016 0.000 2.498 479 V HA 0.552 4.676 4.120 0.008 0.000 0.279 479 V C 0.277 176.367 176.094 -0.006 0.000 1.048 479 V CA -0.204 62.088 62.300 -0.013 0.000 0.967 479 V CB 1.056 32.866 31.823 -0.021 0.000 0.988 479 V HN 0.803 nan 8.190 nan 0.000 0.473 480 N N 7.106 125.806 118.700 0.000 0.000 2.475 480 N HA 0.296 5.041 4.740 0.008 0.000 0.267 480 N C -0.576 174.944 175.510 0.017 0.000 1.169 480 N CA -0.111 52.944 53.050 0.008 0.000 0.947 480 N CB 1.445 39.938 38.487 0.010 0.000 1.061 480 N HN 0.647 nan 8.380 nan 0.000 0.466 481 V N -0.682 119.247 119.914 0.025 0.000 3.102 481 V HA 0.682 4.807 4.120 0.008 0.000 0.312 481 V C -0.572 175.553 176.094 0.051 0.000 1.135 481 V CA -1.098 61.229 62.300 0.045 0.000 1.022 481 V CB 2.054 33.912 31.823 0.059 0.000 1.056 481 V HN 0.801 nan 8.190 nan 0.000 0.436 482 N N 0.902 119.642 118.700 0.066 0.000 2.610 482 N HA 0.565 5.310 4.740 0.008 0.000 0.264 482 N C -1.504 174.058 175.510 0.086 0.000 1.348 482 N CA -0.637 52.453 53.050 0.066 0.000 0.819 482 N CB 2.216 40.732 38.487 0.049 0.000 1.521 482 N HN 0.691 nan 8.380 nan 0.000 0.497 483 M N 1.312 120.963 119.600 0.084 0.000 2.277 483 M HA 0.345 4.830 4.480 0.008 0.000 0.350 483 M C 0.155 176.496 176.300 0.068 0.000 1.180 483 M CA -0.219 55.138 55.300 0.095 0.000 1.103 483 M CB 0.378 33.031 32.600 0.089 0.000 1.577 483 M HN 0.377 nan 8.290 nan 0.000 0.459 484 R N 2.180 122.727 120.500 0.079 0.000 2.371 484 R HA 0.612 4.956 4.340 0.008 0.000 0.312 484 R C -1.766 174.582 176.300 0.080 0.000 0.980 484 R CA -0.326 55.812 56.100 0.063 0.000 0.867 484 R CB 0.872 31.206 30.300 0.057 0.000 1.163 484 R HN 0.542 nan 8.270 nan 0.000 0.492 485 V N 3.185 123.143 119.914 0.072 0.000 2.398 485 V HA 0.666 4.791 4.120 0.008 0.000 0.286 485 V C 0.515 176.688 176.094 0.132 0.000 1.026 485 V CA -0.748 61.605 62.300 0.089 0.000 0.868 485 V CB 1.650 33.497 31.823 0.041 0.000 0.982 485 V HN 0.869 nan 8.190 nan 0.000 0.443 486 G N 4.279 113.180 108.800 0.168 0.000 2.495 486 G HA2 0.838 4.803 3.960 0.008 0.000 0.318 486 G HA3 0.838 4.803 3.960 0.008 0.000 0.318 486 G C -1.229 173.786 174.900 0.192 0.000 1.257 486 G CA -0.574 44.648 45.100 0.203 0.000 0.962 486 G HN 0.602 nan 8.290 nan 0.000 0.483 487 I N 0.374 121.045 120.570 0.167 0.000 2.769 487 I HA 0.461 4.636 4.170 0.008 0.000 0.298 487 I C -0.819 175.419 176.117 0.201 0.000 1.128 487 I CA -0.944 60.454 61.300 0.162 0.000 1.031 487 I CB 2.918 40.975 38.000 0.094 0.000 1.235 487 I HN 0.668 nan 8.210 nan 0.000 0.423 488 H N 2.381 121.508 119.070 0.096 0.000 2.985 488 H HA 0.707 5.268 4.556 0.008 0.000 0.360 488 H C -1.613 173.779 175.328 0.107 0.000 1.221 488 H CA -0.420 55.685 56.048 0.095 0.000 1.121 488 H CB 2.303 32.114 29.762 0.083 0.000 1.854 488 H HN 0.515 nan 8.280 nan 0.000 0.551 489 S N 0.807 116.058 115.700 -0.748 0.000 2.536 489 S HA 0.797 5.272 4.470 0.008 0.000 0.287 489 S C -0.479 173.861 174.600 -0.434 0.000 1.101 489 S CA -0.016 57.958 58.200 -0.376 0.000 0.950 489 S CB 1.704 64.881 63.200 -0.037 0.000 1.056 489 S HN 1.096 nan 8.310 nan 0.000 0.481 490 G N 1.844 110.563 108.800 -0.134 0.000 2.360 490 G HA2 0.373 4.337 3.960 0.008 0.000 0.276 490 G HA3 0.373 4.337 3.960 0.008 0.000 0.276 490 G C -1.738 173.163 174.900 0.001 0.000 1.256 490 G CA -1.000 44.105 45.100 0.009 0.000 0.890 490 G HN 0.817 nan 8.290 nan 0.000 0.486 491 R N -1.016 119.505 120.500 0.035 0.000 2.459 491 R HA 0.777 5.121 4.340 0.008 0.000 0.281 491 R C -0.095 176.213 176.300 0.013 0.000 1.050 491 R CA -0.422 55.676 56.100 -0.003 0.000 1.055 491 R CB 1.747 32.031 30.300 -0.025 0.000 1.045 491 R HN 1.346 nan 8.270 nan 0.000 0.495 492 V N -1.621 118.287 119.914 -0.009 0.000 3.078 492 V HA 0.470 4.595 4.120 0.008 0.000 0.311 492 V C -0.779 175.294 176.094 -0.036 0.000 1.138 492 V CA -1.076 61.240 62.300 0.028 0.000 1.007 492 V CB 2.084 33.944 31.823 0.061 0.000 1.045 492 V HN 0.832 nan 8.190 nan 0.000 0.432 493 H N 1.320 120.486 119.070 0.160 0.000 2.481 493 H HA 0.758 5.319 4.556 0.008 0.000 0.339 493 H C -0.028 175.451 175.328 0.253 0.000 1.131 493 H CA 0.497 56.668 56.048 0.206 0.000 1.301 493 H CB 1.821 31.723 29.762 0.233 0.000 1.476 493 H HN 1.242 nan 8.280 nan 0.000 0.529 494 C N 0.319 119.840 119.300 0.368 0.000 3.291 494 C HA 0.930 5.394 4.460 0.008 0.000 0.316 494 C C 0.694 175.815 174.990 0.218 0.000 1.391 494 C CA 0.250 59.318 59.018 0.084 0.000 1.394 494 C CB 1.227 28.936 27.740 -0.052 0.000 1.744 494 C HN 1.028 nan 8.230 nan 0.000 0.461 495 G N -0.010 108.688 108.800 -0.170 0.000 2.233 495 G HA2 0.527 4.492 3.960 0.008 0.000 0.162 495 G HA3 0.527 4.492 3.960 0.008 0.000 0.162 495 G C -0.955 173.970 174.900 0.042 0.000 1.327 495 G CA 0.685 45.842 45.100 0.095 0.000 1.187 495 G HN 2.435 nan 8.290 nan 0.000 0.479 496 V N -1.706 118.192 119.914 -0.027 0.000 2.971 496 V HA 0.907 5.032 4.120 0.008 0.000 0.309 496 V C -0.329 175.543 176.094 -0.370 0.000 1.130 496 V CA -1.027 61.095 62.300 -0.297 0.000 0.964 496 V CB 1.604 32.856 31.823 -0.951 0.000 1.029 496 V HN 0.978 nan 8.190 nan 0.000 0.427 497 L N 2.568 123.618 121.223 -0.288 0.000 2.319 497 L HA 0.973 5.318 4.340 0.008 0.000 0.267 497 L C 1.016 177.841 176.870 -0.075 0.000 1.011 497 L CA 0.335 55.054 54.840 -0.202 0.000 0.818 497 L CB 1.790 43.742 42.059 -0.179 0.000 1.316 497 L HN 1.420 nan 8.230 nan 0.000 0.432 498 G N 0.680 109.486 108.800 0.009 0.000 2.562 498 G HA2 -0.241 3.724 3.960 0.008 0.000 0.250 498 G HA3 -0.241 3.724 3.960 0.008 0.000 0.250 498 G C 0.077 175.145 174.900 0.280 0.000 1.269 498 G CA 0.165 45.321 45.100 0.093 0.000 0.919 498 G HN 0.575 nan 8.290 nan 0.000 0.574 499 L N -0.507 120.855 121.223 0.231 0.000 2.854 499 L HA 0.406 4.751 4.340 0.008 0.000 0.249 499 L C 1.234 178.075 176.870 -0.047 0.000 1.091 499 L CA -0.181 54.742 54.840 0.137 0.000 0.935 499 L CB 0.132 42.172 42.059 -0.031 0.000 1.367 499 L HN 0.350 nan 8.230 nan 0.000 0.524 500 R N 1.099 121.630 120.500 0.051 0.000 2.740 500 R HA 0.356 4.701 4.340 0.008 0.000 0.282 500 R C -0.395 175.954 176.300 0.081 0.000 0.969 500 R CA -0.833 55.251 56.100 -0.026 0.000 0.918 500 R CB 1.440 31.729 30.300 -0.017 0.000 1.175 500 R HN -0.102 nan 8.270 nan 0.000 0.464 501 K N 1.252 121.662 120.400 0.017 0.000 3.278 501 K HA -0.166 4.159 4.320 0.008 0.000 0.270 501 K C -0.714 176.017 176.600 0.218 0.000 0.955 501 K CA 0.607 56.940 56.287 0.077 0.000 0.723 501 K CB -0.736 31.800 32.500 0.059 0.000 1.382 501 K HN 0.486 nan 8.250 nan 0.000 0.461 502 W N 1.598 122.889 121.300 -0.015 0.000 2.343 502 W HA 0.027 4.691 4.660 0.007 0.000 0.337 502 W C 1.063 177.596 176.519 0.023 0.000 1.320 502 W CA 0.278 57.625 57.345 0.003 0.000 1.290 502 W CB 0.113 29.563 29.460 -0.017 0.000 1.206 502 W HN 0.177 nan 8.180 nan 0.000 0.565 503 Q N 3.152 123.079 119.800 0.211 0.000 2.323 503 Q HA 0.240 4.585 4.340 0.008 0.000 0.271 503 Q C -0.939 175.117 176.000 0.092 0.000 1.048 503 Q CA -1.227 54.652 55.803 0.127 0.000 0.792 503 Q CB 2.256 31.031 28.738 0.061 0.000 1.280 503 Q HN 0.260 nan 8.270 nan 0.000 0.441 504 F N 2.605 122.522 119.950 -0.055 0.000 2.543 504 F HA 0.127 4.659 4.527 0.009 0.000 0.375 504 F C -0.130 175.560 175.800 -0.183 0.000 1.075 504 F CA 0.931 58.872 58.000 -0.098 0.000 1.225 504 F CB 0.410 39.350 39.000 -0.101 0.000 1.099 504 F HN 0.496 nan 8.300 nan 0.000 0.561 505 D N 3.413 123.279 120.400 -0.890 0.000 2.610 505 D HA 0.617 5.261 4.640 0.008 0.000 0.271 505 D C -1.516 173.767 176.300 -1.695 0.000 1.174 505 D CA -0.165 53.246 54.000 -0.982 0.000 0.949 505 D CB 2.388 42.862 40.800 -0.544 0.000 1.430 505 D HN 0.375 nan 8.370 nan 0.000 0.467 506 V N -2.006 116.936 119.914 -1.620 0.000 2.876 506 V HA 0.847 4.971 4.120 0.008 0.000 0.312 506 V C -1.259 174.071 176.094 -1.273 0.000 1.085 506 V CA -0.764 60.806 62.300 -1.216 0.000 0.945 506 V CB 2.523 34.090 31.823 -0.427 0.000 1.017 506 V HN 0.515 nan 8.190 nan 0.000 0.428 507 W N 1.423 122.743 121.300 0.033 0.000 3.256 507 W HA 0.797 5.460 4.660 0.006 0.000 0.324 507 W C -0.253 176.320 176.519 0.089 0.000 1.196 507 W CA -0.167 57.206 57.345 0.047 0.000 1.206 507 W CB 1.977 31.448 29.460 0.019 0.000 1.385 507 W HN 1.114 nan 8.180 nan 0.000 0.522 508 S N 0.887 116.749 115.700 0.269 0.000 2.735 508 S HA 0.009 4.484 4.470 0.008 0.000 0.279 508 S C 0.068 174.743 174.600 0.125 0.000 0.989 508 S CA -0.520 57.798 58.200 0.196 0.000 0.883 508 S CB 0.253 63.550 63.200 0.160 0.000 1.117 508 S HN 0.424 nan 8.310 nan 0.000 0.458 509 N N 1.820 120.582 118.700 0.103 0.000 2.205 509 N HA -0.080 4.664 4.740 0.008 0.000 0.186 509 N C 0.970 176.503 175.510 0.038 0.000 1.015 509 N CA 1.648 54.737 53.050 0.065 0.000 0.862 509 N CB -0.431 38.084 38.487 0.046 0.000 0.986 509 N HN 0.630 nan 8.380 nan 0.000 0.429 510 D N 0.215 120.670 120.400 0.091 0.000 2.219 510 D HA -0.055 4.589 4.640 0.008 0.000 0.205 510 D C 1.851 178.242 176.300 0.152 0.000 0.970 510 D CA 0.612 54.715 54.000 0.172 0.000 0.851 510 D CB 0.234 41.231 40.800 0.328 0.000 0.943 510 D HN 0.114 nan 8.370 nan 0.000 0.488 511 V N 1.076 121.046 119.914 0.093 0.000 2.488 511 V HA -0.147 3.978 4.120 0.008 0.000 0.246 511 V C 2.524 178.544 176.094 -0.123 0.000 1.046 511 V CA 1.427 63.756 62.300 0.049 0.000 1.053 511 V CB -0.798 31.054 31.823 0.048 0.000 0.679 511 V HN 0.140 nan 8.190 nan 0.000 0.458 512 T N 1.217 115.701 114.554 -0.116 0.000 2.746 512 T HA -0.161 4.194 4.350 0.008 0.000 0.267 512 T C 1.949 176.461 174.700 -0.315 0.000 1.039 512 T CA 1.756 63.715 62.100 -0.235 0.000 1.142 512 T CB -0.368 68.430 68.868 -0.116 0.000 0.866 512 T HN 0.299 nan 8.240 nan 0.000 0.444 513 L N 2.023 123.141 121.223 -0.176 0.000 2.012 513 L HA 0.022 4.366 4.340 0.008 0.000 0.210 513 L C 2.633 179.398 176.870 -0.175 0.000 1.073 513 L CA 2.056 56.810 54.840 -0.144 0.000 0.748 513 L CB -1.495 40.367 42.059 -0.328 0.000 0.891 513 L HN 0.238 nan 8.230 nan 0.000 0.431 514 A N -0.128 122.604 122.820 -0.147 0.000 1.903 514 A HA -0.352 3.972 4.320 0.008 0.000 0.219 514 A C 2.323 179.694 177.584 -0.355 0.000 1.191 514 A CA 2.295 54.300 52.037 -0.054 0.000 0.638 514 A CB -1.246 17.841 19.000 0.145 0.000 0.823 514 A HN 0.763 nan 8.150 nan 0.000 0.451 515 N N -1.715 116.449 118.700 -0.894 0.000 2.166 515 N HA -0.223 4.522 4.740 0.008 0.000 0.186 515 N C 1.686 176.784 175.510 -0.687 0.000 1.019 515 N CA 1.310 53.548 53.050 -1.354 0.000 0.856 515 N CB -0.322 37.251 38.487 -1.524 0.000 0.993 515 N HN 0.651 nan 8.380 nan 0.000 0.426 516 H N 0.066 118.865 119.070 -0.451 0.000 2.428 516 H HA 0.028 4.588 4.556 0.006 0.000 0.296 516 H C 2.081 177.355 175.328 -0.090 0.000 1.062 516 H CA 0.751 56.634 56.048 -0.275 0.000 1.350 516 H CB 0.131 29.689 29.762 -0.341 0.000 1.403 516 H HN 0.304 nan 8.280 nan 0.000 0.533 517 M N 0.556 120.195 119.600 0.066 0.000 2.108 517 M HA -0.154 4.330 4.480 0.008 0.000 0.261 517 M C 2.269 178.690 176.300 0.202 0.000 1.066 517 M CA 1.203 56.626 55.300 0.205 0.000 1.107 517 M CB -0.724 31.973 32.600 0.162 0.000 1.356 517 M HN 0.324 nan 8.290 nan 0.000 0.406 518 E N 0.410 120.651 120.200 0.070 0.000 2.077 518 E HA -0.141 4.213 4.350 0.008 0.000 0.193 518 E C 1.878 178.487 176.600 0.016 0.000 0.989 518 E CA 1.531 57.971 56.400 0.067 0.000 0.800 518 E CB 0.008 29.763 29.700 0.092 0.000 0.746 518 E HN 0.386 nan 8.360 nan 0.000 0.452 519 A N 0.881 123.685 122.820 -0.027 0.000 1.883 519 A HA -0.093 4.231 4.320 0.008 0.000 0.217 519 A C 2.222 179.805 177.584 -0.001 0.000 1.186 519 A CA 1.756 53.782 52.037 -0.017 0.000 0.624 519 A CB -0.972 18.014 19.000 -0.023 0.000 0.822 519 A HN 0.358 nan 8.150 nan 0.000 0.444 520 G N -0.496 108.313 108.800 0.014 0.000 3.562 520 G HA2 0.455 4.419 3.960 0.008 0.000 0.279 520 G HA3 0.455 4.419 3.960 0.008 0.000 0.279 520 G C 0.455 175.174 174.900 -0.303 0.000 1.314 520 G CA 0.464 45.533 45.100 -0.052 0.000 1.189 520 G HN 0.720 nan 8.290 nan 0.000 0.562 521 G N -0.313 108.340 108.800 -0.245 0.000 2.705 521 G HA2 0.633 4.598 3.960 0.008 0.000 0.299 521 G HA3 0.633 4.598 3.960 0.008 0.000 0.299 521 G C -0.661 174.124 174.900 -0.191 0.000 1.315 521 G CA -0.804 44.088 45.100 -0.346 0.000 1.045 521 G HN 0.206 nan 8.290 nan 0.000 0.517 522 K N -0.461 119.865 120.400 -0.123 0.000 2.318 522 K HA 0.594 4.918 4.320 0.008 0.000 0.249 522 K C -0.104 176.492 176.600 -0.007 0.000 0.942 522 K CA -0.609 55.648 56.287 -0.051 0.000 0.808 522 K CB 2.320 34.798 32.500 -0.038 0.000 1.189 522 K HN 0.629 nan 8.250 nan 0.000 0.428 523 A N 0.827 123.651 122.820 0.007 0.000 2.540 523 A HA 0.368 4.693 4.320 0.008 0.000 0.239 523 A C 1.157 178.756 177.584 0.024 0.000 1.061 523 A CA 1.083 53.134 52.037 0.023 0.000 0.758 523 A CB -0.675 18.341 19.000 0.027 0.000 0.991 523 A HN 0.971 nan 8.150 nan 0.000 0.502 524 G N 1.533 110.350 108.800 0.029 0.000 2.186 524 G HA2 -0.244 3.720 3.960 0.008 0.000 0.266 524 G HA3 -0.244 3.720 3.960 0.008 0.000 0.266 524 G C 0.376 175.290 174.900 0.023 0.000 0.982 524 G CA 0.884 45.999 45.100 0.025 0.000 0.670 524 G HN 0.856 nan 8.290 nan 0.000 0.533 525 R N -0.687 119.829 120.500 0.027 0.000 2.854 525 R HA 0.750 5.095 4.340 0.008 0.000 0.271 525 R C -0.167 176.162 176.300 0.048 0.000 0.996 525 R CA -1.204 54.917 56.100 0.036 0.000 0.961 525 R CB 1.124 31.449 30.300 0.042 0.000 1.182 525 R HN 0.202 nan 8.270 nan 0.000 0.479 526 I N 1.530 122.135 120.570 0.059 0.000 2.382 526 I HA 0.232 4.406 4.170 0.008 0.000 0.285 526 I C 0.274 176.480 176.117 0.149 0.000 1.007 526 I CA -0.401 60.942 61.300 0.072 0.000 1.142 526 I CB 1.194 39.198 38.000 0.005 0.000 1.289 526 I HN 0.280 nan 8.210 nan 0.000 0.453 527 H N 7.724 126.824 119.070 0.050 0.000 2.668 527 H HA 0.421 4.981 4.556 0.007 0.000 0.303 527 H C -0.715 174.671 175.328 0.097 0.000 1.074 527 H CA -0.532 55.559 56.048 0.072 0.000 1.406 527 H CB 1.086 30.885 29.762 0.061 0.000 1.442 527 H HN 0.474 nan 8.280 nan 0.000 0.482 528 I N 2.179 122.744 120.570 -0.008 0.000 2.785 528 I HA 0.346 4.521 4.170 0.008 0.000 0.302 528 I C 0.153 176.313 176.117 0.073 0.000 1.069 528 I CA -0.743 60.584 61.300 0.045 0.000 1.045 528 I CB 1.672 39.721 38.000 0.081 0.000 1.236 528 I HN 0.540 nan 8.210 nan 0.000 0.429 529 T N 1.803 116.446 114.554 0.149 0.000 2.814 529 T HA 0.348 4.703 4.350 0.008 0.000 0.284 529 T C 1.028 175.959 174.700 0.385 0.000 0.998 529 T CA -0.094 62.133 62.100 0.211 0.000 0.935 529 T CB 0.776 69.835 68.868 0.319 0.000 1.167 529 T HN 0.772 nan 8.240 nan 0.000 0.545 530 K N 0.515 121.146 120.400 0.384 0.000 2.097 530 K HA 0.204 4.529 4.320 0.008 0.000 0.205 530 K C 2.290 178.980 176.600 0.150 0.000 1.050 530 K CA 1.332 57.838 56.287 0.364 0.000 0.938 530 K CB -1.220 31.446 32.500 0.278 0.000 0.718 530 K HN 0.585 nan 8.250 nan 0.000 0.442 531 A N 1.102 124.011 122.820 0.148 0.000 1.873 531 A HA -0.062 4.263 4.320 0.008 0.000 0.215 531 A C 1.477 179.130 177.584 0.115 0.000 1.186 531 A CA 1.591 53.674 52.037 0.076 0.000 0.616 531 A CB -1.137 17.904 19.000 0.068 0.000 0.823 531 A HN 0.351 nan 8.150 nan 0.000 0.442 532 T N 0.237 114.862 114.554 0.118 0.000 4.320 532 T HA 0.375 4.730 4.350 0.008 0.000 0.221 532 T C 0.329 175.053 174.700 0.041 0.000 0.896 532 T CA 0.674 62.836 62.100 0.103 0.000 0.928 532 T CB -0.069 68.834 68.868 0.059 0.000 1.369 532 T HN 0.326 nan 8.240 nan 0.000 0.836 533 L N 0.478 121.703 121.223 0.003 0.000 2.459 533 L HA 0.150 4.494 4.340 0.008 0.000 0.276 533 L C 1.852 178.659 176.870 -0.106 0.000 1.104 533 L CA 0.845 55.634 54.840 -0.085 0.000 1.393 533 L CB -0.577 41.361 42.059 -0.201 0.000 2.603 533 L HN 0.264 nan 8.230 nan 0.000 0.550 534 S N -0.931 114.688 115.700 -0.136 0.000 2.595 534 S HA -0.011 4.463 4.470 0.008 0.000 0.235 534 S C 1.145 175.528 174.600 -0.363 0.000 0.974 534 S CA 1.134 59.188 58.200 -0.243 0.000 0.942 534 S CB -0.480 62.541 63.200 -0.298 0.000 0.766 534 S HN 0.536 nan 8.310 nan 0.000 0.536 535 Y N -0.657 119.579 120.300 -0.108 0.000 2.452 535 Y HA 0.481 5.035 4.550 0.007 0.000 0.262 535 Y C 1.430 177.154 175.900 -0.293 0.000 1.089 535 Y CA -0.589 57.405 58.100 -0.177 0.000 1.262 535 Y CB 0.030 38.336 38.460 -0.257 0.000 1.236 535 Y HN 0.213 nan 8.280 nan 0.000 0.512 536 L N 0.658 121.807 121.223 -0.123 0.000 2.376 536 L HA -0.043 4.302 4.340 0.008 0.000 0.219 536 L C 0.302 177.203 176.870 0.053 0.000 1.133 536 L CA 1.007 55.733 54.840 -0.189 0.000 0.816 536 L CB -1.420 40.637 42.059 -0.003 0.000 0.933 536 L HN 0.289 nan 8.230 nan 0.000 0.449 537 N N -0.546 118.172 118.700 0.030 0.000 2.708 537 N HA -0.220 4.525 4.740 0.008 0.000 0.249 537 N C 0.720 176.239 175.510 0.016 0.000 1.097 537 N CA 0.231 53.307 53.050 0.043 0.000 0.710 537 N CB -1.317 37.230 38.487 0.100 0.000 1.032 537 N HN 0.488 nan 8.380 nan 0.000 0.551 538 G N -0.014 108.782 108.800 -0.007 0.000 2.370 538 G HA2 -0.267 3.697 3.960 0.008 0.000 0.295 538 G HA3 -0.267 3.697 3.960 0.008 0.000 0.295 538 G C 0.068 174.936 174.900 -0.054 0.000 1.045 538 G CA 0.372 45.454 45.100 -0.030 0.000 1.199 538 G HN 0.549 nan 8.290 nan 0.000 0.513 539 D N -1.281 119.066 120.400 -0.090 0.000 2.479 539 D HA 0.172 4.816 4.640 0.008 0.000 0.216 539 D C 0.439 176.460 176.300 -0.465 0.000 1.110 539 D CA 0.533 54.355 54.000 -0.296 0.000 0.841 539 D CB 0.451 41.014 40.800 -0.395 0.000 1.040 539 D HN 0.584 nan 8.370 nan 0.000 0.505 540 Y N 0.683 120.990 120.300 0.012 0.000 2.446 540 Y HA 0.344 4.899 4.550 0.008 0.000 0.345 540 Y C 0.337 176.232 175.900 -0.008 0.000 0.984 540 Y CA -1.250 56.855 58.100 0.007 0.000 1.058 540 Y CB 1.494 39.961 38.460 0.012 0.000 1.220 540 Y HN -0.369 nan 8.280 nan 0.000 0.455 541 E N 2.862 123.155 120.200 0.156 0.000 1.881 541 E HA 0.213 4.568 4.350 0.008 0.000 0.264 541 E C -0.500 176.154 176.600 0.089 0.000 1.243 541 E CA -0.221 56.232 56.400 0.088 0.000 0.965 541 E CB -0.301 29.441 29.700 0.071 0.000 1.055 541 E HN 0.492 nan 8.360 nan 0.000 0.412 542 V N 1.738 121.690 119.914 0.062 0.000 3.596 542 V HA 0.725 4.850 4.120 0.008 0.000 0.288 542 V C -0.084 176.065 176.094 0.092 0.000 1.021 542 V CA -0.430 61.907 62.300 0.061 0.000 1.020 542 V CB 1.157 32.958 31.823 -0.038 0.000 1.243 542 V HN 0.691 nan 8.190 nan 0.000 0.433 543 E N -1.780 118.517 120.200 0.161 0.000 2.470 543 E HA 0.422 4.777 4.350 0.008 0.000 0.287 543 E C -3.380 173.373 176.600 0.254 0.000 1.126 543 E CA -1.572 54.936 56.400 0.179 0.000 0.902 543 E CB 0.503 30.273 29.700 0.116 0.000 1.196 543 E HN 0.460 nan 8.360 nan 0.000 0.430 544 P HA 0.066 nan 4.420 nan 0.000 0.261 544 P C 0.425 177.770 177.300 0.076 0.000 1.173 544 P CA 0.802 63.979 63.100 0.129 0.000 0.760 544 P CB 0.767 32.513 31.700 0.077 0.000 0.783 545 G N 1.529 110.328 108.800 -0.003 0.000 2.608 545 G HA2 -0.037 3.928 3.960 0.008 0.000 0.210 545 G HA3 -0.037 3.928 3.960 0.008 0.000 0.210 545 G C -0.052 174.904 174.900 0.094 0.000 1.139 545 G CA 0.249 45.409 45.100 0.101 0.000 0.812 545 G HN 0.626 nan 8.290 nan 0.000 0.529 546 C N 0.574 119.880 119.300 0.009 0.000 4.424 546 C HA -0.154 4.311 4.460 0.008 0.000 0.304 546 C C 2.268 177.286 174.990 0.046 0.000 1.344 546 C CA -0.536 58.486 59.018 0.007 0.000 2.033 546 C CB -2.377 25.367 27.740 0.006 0.000 1.264 546 C HN 0.590 nan 8.230 nan 0.000 0.750 547 G N 0.811 109.674 108.800 0.105 0.000 2.470 547 G HA2 0.167 4.132 3.960 0.008 0.000 0.220 547 G HA3 0.167 4.132 3.960 0.008 0.000 0.220 547 G C 1.445 176.386 174.900 0.069 0.000 1.121 547 G CA 1.027 46.227 45.100 0.166 0.000 0.766 547 G HN 1.050 nan 8.290 nan 0.000 0.553 548 G N 0.470 109.284 108.800 0.022 0.000 2.448 548 G HA2 -0.088 3.876 3.960 0.008 0.000 0.219 548 G HA3 -0.088 3.876 3.960 0.008 0.000 0.219 548 G C 1.535 176.435 174.900 -0.001 0.000 1.127 548 G CA 0.849 45.949 45.100 0.000 0.000 0.766 548 G HN 0.540 nan 8.290 nan 0.000 0.552 549 E N -0.565 119.636 120.200 0.001 0.000 2.216 549 E HA 0.064 4.419 4.350 0.008 0.000 0.192 549 E C 2.493 179.091 176.600 -0.004 0.000 0.988 549 E CA 0.256 56.654 56.400 -0.004 0.000 0.834 549 E CB 0.108 29.806 29.700 -0.005 0.000 0.772 549 E HN 0.282 nan 8.360 nan 0.000 0.479 550 R N -0.165 120.333 120.500 -0.003 0.000 2.307 550 R HA 0.155 4.499 4.340 0.008 0.000 0.200 550 R C 0.202 176.508 176.300 0.011 0.000 0.893 550 R CA 0.091 56.185 56.100 -0.010 0.000 1.042 550 R CB 0.660 30.932 30.300 -0.048 0.000 1.059 550 R HN -0.065 nan 8.270 nan 0.000 0.530 551 N N -0.656 118.061 118.700 0.028 0.000 2.425 551 N HA 0.136 4.880 4.740 0.008 0.000 0.289 551 N C -0.247 175.282 175.510 0.032 0.000 1.074 551 N CA 0.099 53.179 53.050 0.051 0.000 0.905 551 N CB 2.023 40.567 38.487 0.095 0.000 1.586 551 N HN 0.007 nan 8.380 nan 0.000 0.490 552 A N 3.409 126.241 122.820 0.019 0.000 1.902 552 A HA -0.189 4.135 4.320 0.008 0.000 0.217 552 A C 1.676 179.237 177.584 -0.038 0.000 1.181 552 A CA 1.225 53.254 52.037 -0.012 0.000 0.623 552 A CB -0.853 18.141 19.000 -0.010 0.000 0.818 552 A HN 0.809 nan 8.150 nan 0.000 0.443 553 Y N 0.564 120.737 120.300 -0.212 0.000 2.207 553 Y HA -0.205 4.349 4.550 0.006 0.000 0.287 553 Y C 1.951 177.785 175.900 -0.109 0.000 1.156 553 Y CA 1.928 59.864 58.100 -0.274 0.000 1.182 553 Y CB -0.193 37.755 38.460 -0.853 0.000 0.979 553 Y HN 0.246 nan 8.280 nan 0.000 0.521 554 L N -0.263 121.004 121.223 0.074 0.000 2.005 554 L HA -0.191 4.153 4.340 0.008 0.000 0.207 554 L C 2.492 179.350 176.870 -0.021 0.000 1.072 554 L CA 1.759 56.633 54.840 0.057 0.000 0.744 554 L CB -0.640 41.477 42.059 0.098 0.000 0.895 554 L HN 0.075 nan 8.230 nan 0.000 0.433 555 K N 0.934 121.313 120.400 -0.034 0.000 1.991 555 K HA -0.223 4.102 4.320 0.008 0.000 0.212 555 K C 1.911 178.447 176.600 -0.106 0.000 1.049 555 K CA 1.764 58.017 56.287 -0.058 0.000 0.932 555 K CB -0.122 32.349 32.500 -0.048 0.000 0.717 555 K HN 0.201 nan 8.250 nan 0.000 0.441 556 E N -1.272 118.827 120.200 -0.168 0.000 2.268 556 E HA -0.152 4.203 4.350 0.008 0.000 0.195 556 E C 1.211 177.578 176.600 -0.389 0.000 0.995 556 E CA 1.120 57.358 56.400 -0.270 0.000 0.836 556 E CB -0.024 29.482 29.700 -0.323 0.000 0.763 556 E HN 0.508 nan 8.360 nan 0.000 0.491 557 H N -0.807 118.101 119.070 -0.270 0.000 2.529 557 H HA 0.233 4.793 4.556 0.007 0.000 0.277 557 H C -0.297 174.934 175.328 -0.162 0.000 1.004 557 H CA -0.110 55.777 56.048 -0.269 0.000 1.167 557 H CB 0.621 30.118 29.762 -0.442 0.000 1.445 557 H HN -0.115 nan 8.280 nan 0.000 0.554 558 S N 1.506 117.178 115.700 -0.046 0.000 3.386 558 S HA -0.139 4.336 4.470 0.008 0.000 0.403 558 S C -0.392 174.194 174.600 -0.023 0.000 0.893 558 S CA 0.153 58.331 58.200 -0.037 0.000 1.336 558 S CB -1.064 62.115 63.200 -0.035 0.000 0.925 558 S HN 0.299 nan 8.310 nan 0.000 0.589 559 I N 2.067 122.619 120.570 -0.030 0.000 2.354 559 I HA 0.333 4.508 4.170 0.008 0.000 0.292 559 I C 0.718 176.779 176.117 -0.093 0.000 0.989 559 I CA -0.529 60.749 61.300 -0.037 0.000 1.188 559 I CB 1.498 39.485 38.000 -0.022 0.000 1.342 559 I HN 0.348 nan 8.210 nan 0.000 0.457 560 E N 4.236 124.364 120.200 -0.119 0.000 2.129 560 E HA 0.266 4.621 4.350 0.008 0.000 0.283 560 E C 0.041 176.290 176.600 -0.585 0.000 1.080 560 E CA -0.199 56.022 56.400 -0.299 0.000 0.867 560 E CB 0.846 30.440 29.700 -0.177 0.000 1.056 560 E HN 0.658 nan 8.360 nan 0.000 0.404 561 T N 0.227 114.355 114.554 -0.710 0.000 2.918 561 T HA 0.706 5.061 4.350 0.008 0.000 0.286 561 T C -0.498 173.646 174.700 -0.925 0.000 1.026 561 T CA -0.702 60.966 62.100 -0.719 0.000 1.031 561 T CB 0.725 69.311 68.868 -0.469 0.000 1.046 561 T HN 0.209 nan 8.240 nan 0.000 0.479 562 F N -0.185 119.712 119.950 -0.089 0.000 2.675 562 F HA 0.787 5.319 4.527 0.008 0.000 0.324 562 F C -0.603 175.237 175.800 0.065 0.000 1.106 562 F CA -1.421 56.586 58.000 0.012 0.000 0.970 562 F CB 1.649 40.652 39.000 0.006 0.000 1.385 562 F HN 0.487 nan 8.300 nan 0.000 0.489 563 L N 1.340 122.736 121.223 0.289 0.000 2.327 563 L HA 0.681 5.026 4.340 0.008 0.000 0.258 563 L C -1.014 175.941 176.870 0.142 0.000 1.024 563 L CA -0.901 54.058 54.840 0.198 0.000 0.825 563 L CB 2.534 44.692 42.059 0.165 0.000 1.386 563 L HN 0.458 nan 8.230 nan 0.000 0.417 564 I N 0.810 121.436 120.570 0.092 0.000 2.863 564 I HA 0.555 4.730 4.170 0.008 0.000 0.311 564 I C -0.576 175.580 176.117 0.065 0.000 1.026 564 I CA -0.596 60.743 61.300 0.065 0.000 1.077 564 I CB 2.116 40.114 38.000 -0.004 0.000 1.262 564 I HN 0.344 nan 8.210 nan 0.000 0.461 565 L N 0.000 121.269 121.223 0.077 0.000 2.949 565 L HA 0.000 4.345 4.340 0.008 0.000 0.249 565 L CA 0.000 54.882 54.840 0.069 0.000 0.813 565 L CB 0.000 42.097 42.059 0.064 0.000 0.961 565 L HN 0.000 nan 8.230 nan 0.000 0.502