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 3mj2_1_A DATA FIRST_RESID 357 DATA SEQUENCE VIDPSELTFV QEIGSGQFGL VHLGYWLNKD KVAIKTIREG AMSEEDFIEE DATA SEQUENCE AEVMMKLSHP KLVQLYGVCL EQAPICLVFE FMEHGCLSDY LRTQRGLFAA DATA SEQUENCE ETLLGMCLDV CEGMAYLEEA SVIHRDLAAR NCLVGENQVI KVSDFGMTRF DATA SEQUENCE VLDDQYTSST GTKFPVKWAS PEVFSFSRYS SKSDVWSFGV LMWEVFSEGK DATA SEQUENCE IPYENRSNSE VVEDISTGFR LYKPRLASTH VYQIMNHCWK ERPEDRPAFS DATA SEQUENCE RLLRQLAAI 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 357 V HA 0.000 nan 4.120 nan 0.000 0.244 357 V C 0.000 176.101 176.094 0.012 0.000 1.182 357 V CA 0.000 62.290 62.300 -0.017 0.000 1.235 357 V CB 0.000 31.816 31.823 -0.012 0.000 1.184 358 I N 3.474 124.032 120.570 -0.020 0.000 2.331 358 I HA 0.328 4.554 4.170 0.094 0.000 0.292 358 I C 0.243 176.374 176.117 0.023 0.000 0.998 358 I CA -0.192 61.113 61.300 0.009 0.000 1.267 358 I CB 1.251 39.164 38.000 -0.144 0.000 1.386 358 I HN 0.659 nan 8.210 nan 0.000 0.476 359 D N 8.497 128.940 120.400 0.071 0.000 2.425 359 D HA 0.066 4.763 4.640 0.094 0.000 0.247 359 D C -1.667 174.673 176.300 0.066 0.000 1.147 359 D CA -1.380 52.657 54.000 0.062 0.000 0.879 359 D CB 1.886 42.730 40.800 0.073 0.000 1.179 359 D HN 0.227 nan 8.370 nan 0.000 0.456 360 P HA -0.175 nan 4.420 nan 0.000 0.216 360 P C 1.332 178.690 177.300 0.097 0.000 1.150 360 P CA 1.345 64.493 63.100 0.080 0.000 0.843 360 P CB 0.051 31.793 31.700 0.070 0.000 0.787 361 S N -0.778 114.972 115.700 0.082 0.000 2.474 361 S HA -0.123 4.403 4.470 0.094 0.000 0.235 361 S C 1.603 176.264 174.600 0.101 0.000 0.997 361 S CA 0.854 59.104 58.200 0.082 0.000 0.949 361 S CB -1.029 62.207 63.200 0.060 0.000 0.766 361 S HN 0.277 nan 8.310 nan 0.000 0.517 362 E N 0.432 120.711 120.200 0.132 0.000 2.502 362 E HA 0.243 4.650 4.350 0.094 0.000 0.194 362 E C -0.233 176.517 176.600 0.250 0.000 1.062 362 E CA 0.123 56.650 56.400 0.211 0.000 0.867 362 E CB 0.004 29.898 29.700 0.324 0.000 0.888 362 E HN 0.553 nan 8.360 nan 0.000 0.510 363 L N 0.325 121.627 121.223 0.132 0.000 2.346 363 L HA 0.388 4.785 4.340 0.094 0.000 0.274 363 L C -0.277 176.623 176.870 0.050 0.000 1.007 363 L CA -0.644 54.217 54.840 0.035 0.000 0.818 363 L CB 2.249 44.227 42.059 -0.136 0.000 1.284 363 L HN -0.214 nan 8.230 nan 0.000 0.424 364 T N 1.873 116.436 114.554 0.014 0.000 2.809 364 T HA 0.487 4.894 4.350 0.094 0.000 0.284 364 T C -0.604 174.086 174.700 -0.016 0.000 0.992 364 T CA -0.345 61.809 62.100 0.091 0.000 0.957 364 T CB 0.565 69.528 68.868 0.158 0.000 0.942 364 T HN 0.067 nan 8.240 nan 0.000 0.439 365 F N 2.759 122.712 119.950 0.004 0.000 2.421 365 F HA 0.293 4.881 4.527 0.101 0.000 0.358 365 F C 1.241 177.053 175.800 0.019 0.000 1.115 365 F CA -0.408 57.560 58.000 -0.054 0.000 1.160 365 F CB 0.720 39.587 39.000 -0.222 0.000 1.123 365 F HN 0.345 nan 8.300 nan 0.000 0.508 366 V N 2.115 122.137 119.914 0.180 0.000 2.490 366 V HA 0.058 4.235 4.120 0.094 0.000 0.238 366 V C 0.015 176.224 176.094 0.192 0.000 1.056 366 V CA 0.676 63.077 62.300 0.169 0.000 1.075 366 V CB 0.052 31.952 31.823 0.129 0.000 0.746 366 V HN 0.768 nan 8.190 nan 0.000 0.479 367 Q N -0.357 119.577 119.800 0.223 0.000 2.353 367 Q HA 0.443 4.839 4.340 0.094 0.000 0.275 367 Q C -0.935 175.185 176.000 0.201 0.000 1.029 367 Q CA -0.588 55.345 55.803 0.217 0.000 0.848 367 Q CB 1.969 30.773 28.738 0.110 0.000 1.390 367 Q HN 0.325 nan 8.270 nan 0.000 0.401 368 E N 2.691 122.931 120.200 0.067 0.000 2.366 368 E HA 0.069 4.475 4.350 0.094 0.000 0.266 368 E C 0.308 176.836 176.600 -0.120 0.000 1.015 368 E CA 0.136 56.349 56.400 -0.312 0.000 0.906 368 E CB 0.574 30.127 29.700 -0.245 0.000 0.979 368 E HN 0.714 nan 8.360 nan 0.000 0.443 369 I N 1.046 121.545 120.570 -0.120 0.000 4.187 369 I HA 0.494 4.720 4.170 0.094 0.000 0.326 369 I C 0.701 176.801 176.117 -0.029 0.000 1.302 369 I CA -0.048 61.239 61.300 -0.020 0.000 1.196 369 I CB 0.778 38.813 38.000 0.058 0.000 1.095 369 I HN 0.533 nan 8.210 nan 0.000 0.411 370 G N 0.527 109.288 108.800 -0.066 0.000 2.336 370 G HA2 0.407 4.423 3.960 0.094 0.000 0.286 370 G HA3 0.407 4.423 3.960 0.094 0.000 0.286 370 G C -1.643 173.227 174.900 -0.050 0.000 1.269 370 G CA -0.306 44.767 45.100 -0.045 0.000 0.873 370 G HN 0.062 nan 8.290 nan 0.000 0.494 371 S N -1.303 114.377 115.700 -0.032 0.000 2.541 371 S HA 0.856 5.383 4.470 0.094 0.000 0.280 371 S C 0.329 174.906 174.600 -0.038 0.000 1.112 371 S CA 0.105 58.291 58.200 -0.025 0.000 0.925 371 S CB 1.680 64.872 63.200 -0.013 0.000 1.067 371 S HN 1.488 nan 8.310 nan 0.000 0.479 372 G N 0.377 109.148 108.800 -0.049 0.000 3.262 372 G HA2 0.342 4.358 3.960 0.094 0.000 0.229 372 G HA3 0.342 4.358 3.960 0.094 0.000 0.229 372 G C 0.246 175.042 174.900 -0.173 0.000 1.280 372 G CA -0.229 44.808 45.100 -0.106 0.000 0.951 372 G HN 0.520 nan 8.290 nan 0.000 0.589 373 Q N -1.013 118.577 119.800 -0.350 0.000 2.152 373 Q HA -0.068 4.329 4.340 0.094 0.000 0.206 373 Q C 1.815 177.451 176.000 -0.605 0.000 0.985 373 Q CA 1.557 56.979 55.803 -0.635 0.000 0.863 373 Q CB -0.162 27.937 28.738 -1.065 0.000 0.904 373 Q HN 0.504 nan 8.270 nan 0.000 0.422 374 F N -1.293 118.601 119.950 -0.093 0.000 2.678 374 F HA 0.332 4.914 4.527 0.092 0.000 0.305 374 F C 1.321 177.100 175.800 -0.035 0.000 1.090 374 F CA 0.475 58.433 58.000 -0.069 0.000 1.272 374 F CB 0.773 39.710 39.000 -0.105 0.000 1.060 374 F HN 0.098 nan 8.300 nan 0.000 0.576 375 G N 0.175 109.027 108.800 0.088 0.000 2.301 375 G HA2 -0.091 3.926 3.960 0.094 0.000 0.194 375 G HA3 -0.091 3.926 3.960 0.094 0.000 0.194 375 G C -0.979 173.958 174.900 0.062 0.000 1.266 375 G CA -1.077 44.066 45.100 0.071 0.000 1.210 375 G HN -0.026 nan 8.290 nan 0.000 0.524 376 L N 0.579 121.851 121.223 0.081 0.000 2.456 376 L HA 0.500 4.896 4.340 0.094 0.000 0.272 376 L C 0.249 177.177 176.870 0.096 0.000 1.189 376 L CA -0.446 54.434 54.840 0.065 0.000 0.846 376 L CB 1.048 43.176 42.059 0.115 0.000 1.111 376 L HN 0.409 nan 8.230 nan 0.000 0.475 377 V N 1.998 121.917 119.914 0.008 0.000 2.487 377 V HA 0.344 4.521 4.120 0.094 0.000 0.298 377 V C -0.773 175.297 176.094 -0.042 0.000 1.028 377 V CA -0.747 61.583 62.300 0.051 0.000 0.860 377 V CB 1.571 33.406 31.823 0.020 0.000 0.991 377 V HN 0.621 nan 8.190 nan 0.000 0.427 378 H N 2.887 122.033 119.070 0.126 0.000 2.524 378 H HA 0.613 5.224 4.556 0.093 0.000 0.353 378 H C -0.397 174.959 175.328 0.047 0.000 1.136 378 H CA -0.703 55.416 56.048 0.117 0.000 1.193 378 H CB 1.842 31.739 29.762 0.225 0.000 1.558 378 H HN 0.610 nan 8.280 nan 0.000 0.515 379 L N 2.301 123.598 121.223 0.124 0.000 2.410 379 L HA 0.460 4.856 4.340 0.094 0.000 0.273 379 L C 0.413 177.200 176.870 -0.138 0.000 1.152 379 L CA 0.792 55.589 54.840 -0.072 0.000 0.855 379 L CB -0.144 41.812 42.059 -0.172 0.000 1.129 379 L HN 0.784 nan 8.230 nan 0.000 0.463 380 G N 3.250 111.860 108.800 -0.316 0.000 2.766 380 G HA2 0.512 4.528 3.960 0.094 0.000 0.288 380 G HA3 0.512 4.528 3.960 0.094 0.000 0.288 380 G C -2.044 172.556 174.900 -0.501 0.000 1.408 380 G CA -0.503 44.397 45.100 -0.333 0.000 0.852 380 G HN 0.456 nan 8.290 nan 0.000 0.487 381 Y N -1.162 119.094 120.300 -0.073 0.000 2.446 381 Y HA 0.568 5.174 4.550 0.094 0.000 0.345 381 Y C -0.990 174.974 175.900 0.107 0.000 0.984 381 Y CA -0.731 57.376 58.100 0.012 0.000 1.058 381 Y CB 2.649 41.110 38.460 0.001 0.000 1.220 381 Y HN 0.572 nan 8.280 nan 0.000 0.455 382 W N 5.508 126.865 121.300 0.096 0.000 2.376 382 W HA 0.443 5.142 4.660 0.066 0.000 0.312 382 W C -0.956 175.584 176.519 0.035 0.000 1.060 382 W CA -1.737 55.627 57.345 0.033 0.000 1.221 382 W CB 0.744 30.212 29.460 0.013 0.000 1.281 382 W HN 0.447 nan 8.180 nan 0.000 0.456 383 L N 7.134 128.458 121.223 0.169 0.000 3.660 383 L HA -0.385 4.011 4.340 0.094 0.000 0.440 383 L C 0.995 177.863 176.870 -0.004 0.000 1.262 383 L CA 1.244 56.075 54.840 -0.015 0.000 0.837 383 L CB -2.256 39.672 42.059 -0.218 0.000 1.689 383 L HN 0.800 nan 8.230 nan 0.000 0.890 384 N N -1.269 117.464 118.700 0.056 0.000 2.678 384 N HA -0.269 4.528 4.740 0.094 0.000 0.250 384 N C 1.472 176.917 175.510 -0.107 0.000 1.136 384 N CA 1.906 54.938 53.050 -0.029 0.000 0.757 384 N CB -0.256 38.196 38.487 -0.058 0.000 1.135 384 N HN 0.803 nan 8.380 nan 0.000 0.565 385 K N -0.325 120.075 120.400 -0.000 0.000 2.606 385 K HA 0.070 4.446 4.320 0.094 0.000 0.199 385 K C -0.790 175.911 176.600 0.167 0.000 1.403 385 K CA -0.026 56.257 56.287 -0.007 0.000 1.011 385 K CB 0.602 33.076 32.500 -0.043 0.000 1.623 385 K HN -0.082 nan 8.250 nan 0.000 0.512 386 D N 2.600 123.137 120.400 0.227 0.000 2.198 386 D HA 0.130 4.827 4.640 0.094 0.000 0.245 386 D C -0.847 175.615 176.300 0.271 0.000 1.079 386 D CA -0.112 54.032 54.000 0.240 0.000 0.854 386 D CB 1.794 42.687 40.800 0.155 0.000 1.148 386 D HN 0.046 nan 8.370 nan 0.000 0.456 387 K N 1.083 121.542 120.400 0.098 0.000 2.447 387 K HA 0.216 4.593 4.320 0.094 0.000 0.281 387 K C 0.006 176.576 176.600 -0.050 0.000 1.031 387 K CA -0.083 56.030 56.287 -0.290 0.000 1.019 387 K CB 0.649 32.910 32.500 -0.399 0.000 0.918 387 K HN 0.304 nan 8.250 nan 0.000 0.476 388 V N -0.760 119.073 119.914 -0.135 0.000 3.078 388 V HA 0.805 4.982 4.120 0.094 0.000 0.311 388 V C -0.860 175.272 176.094 0.063 0.000 1.138 388 V CA -1.253 61.099 62.300 0.086 0.000 1.007 388 V CB 1.869 33.755 31.823 0.106 0.000 1.045 388 V HN 0.715 nan 8.190 nan 0.000 0.432 389 A N 3.223 126.173 122.820 0.217 0.000 2.292 389 A HA 0.893 5.270 4.320 0.094 0.000 0.319 389 A C -0.529 177.137 177.584 0.137 0.000 1.206 389 A CA -0.632 51.537 52.037 0.221 0.000 0.835 389 A CB 0.403 19.557 19.000 0.257 0.000 1.164 389 A HN 0.900 nan 8.150 nan 0.000 0.505 390 I N 2.615 123.236 120.570 0.086 0.000 2.382 390 I HA 0.258 4.485 4.170 0.094 0.000 0.286 390 I C 0.001 176.227 176.117 0.181 0.000 1.002 390 I CA -0.385 60.946 61.300 0.052 0.000 1.135 390 I CB 1.771 39.666 38.000 -0.176 0.000 1.288 390 I HN 0.559 nan 8.210 nan 0.000 0.448 391 K N 4.698 125.217 120.400 0.197 0.000 2.276 391 K HA 0.351 4.727 4.320 0.094 0.000 0.285 391 K C -0.429 176.270 176.600 0.166 0.000 1.062 391 K CA -0.306 56.095 56.287 0.190 0.000 0.918 391 K CB 1.228 33.853 32.500 0.209 0.000 1.055 391 K HN 0.480 nan 8.250 nan 0.000 0.477 392 T N 4.366 119.040 114.554 0.200 0.000 2.738 392 T HA 0.301 4.707 4.350 0.094 0.000 0.298 392 T C 0.399 175.161 174.700 0.102 0.000 0.962 392 T CA -0.506 61.691 62.100 0.161 0.000 0.972 392 T CB 0.127 69.113 68.868 0.197 0.000 0.928 392 T HN 0.338 nan 8.240 nan 0.000 0.474 393 I N 3.848 124.444 120.570 0.044 0.000 2.363 393 I HA 0.243 4.469 4.170 0.094 0.000 0.292 393 I C 1.040 177.183 176.117 0.043 0.000 1.075 393 I CA -0.399 60.914 61.300 0.022 0.000 1.333 393 I CB 0.390 38.322 38.000 -0.114 0.000 1.415 393 I HN 0.358 nan 8.210 nan 0.000 0.502 394 R N 5.768 126.317 120.500 0.081 0.000 2.641 394 R HA 0.116 4.513 4.340 0.094 0.000 0.269 394 R C -0.064 176.272 176.300 0.060 0.000 1.074 394 R CA -0.453 55.687 56.100 0.067 0.000 1.133 394 R CB 0.594 30.939 30.300 0.074 0.000 1.029 394 R HN 0.546 nan 8.270 nan 0.000 0.488 395 E N 1.141 121.368 120.200 0.044 0.000 2.465 395 E HA -0.009 4.397 4.350 0.094 0.000 0.260 395 E C 0.735 177.368 176.600 0.054 0.000 0.980 395 E CA 1.095 57.519 56.400 0.041 0.000 0.927 395 E CB 0.455 30.173 29.700 0.030 0.000 0.934 395 E HN 0.920 nan 8.360 nan 0.000 0.459 396 G N 2.477 111.312 108.800 0.059 0.000 2.179 396 G HA2 -0.399 3.618 3.960 0.094 0.000 0.260 396 G HA3 -0.399 3.618 3.960 0.094 0.000 0.260 396 G C 0.919 175.878 174.900 0.098 0.000 0.977 396 G CA 0.532 45.673 45.100 0.069 0.000 0.641 396 G HN 0.654 nan 8.290 nan 0.000 0.533 397 A N -0.688 122.205 122.820 0.121 0.000 1.903 397 A HA 0.670 5.046 4.320 0.094 0.000 0.213 397 A C 1.383 179.130 177.584 0.272 0.000 1.185 397 A CA 1.500 53.651 52.037 0.190 0.000 0.628 397 A CB 0.057 19.194 19.000 0.229 0.000 0.830 397 A HN 0.496 nan 8.150 nan 0.000 0.446 398 M N -0.106 119.603 119.600 0.182 0.000 2.472 398 M HA 0.281 4.817 4.480 0.094 0.000 0.331 398 M C -0.321 176.038 176.300 0.098 0.000 1.170 398 M CA -0.276 55.086 55.300 0.103 0.000 1.009 398 M CB 1.863 34.357 32.600 -0.177 0.000 1.672 398 M HN 0.190 nan 8.290 nan 0.000 0.453 399 S N 1.782 117.575 115.700 0.155 0.000 2.701 399 S HA 0.050 4.576 4.470 0.094 0.000 0.317 399 S C 0.829 175.490 174.600 0.102 0.000 1.149 399 S CA -0.149 58.147 58.200 0.160 0.000 1.052 399 S CB -0.065 63.290 63.200 0.258 0.000 1.257 399 S HN 0.781 nan 8.310 nan 0.000 0.532 400 E N 3.192 123.419 120.200 0.046 0.000 2.015 400 E HA -0.192 4.215 4.350 0.094 0.000 0.191 400 E C 1.973 178.588 176.600 0.025 0.000 0.991 400 E CA 1.688 58.096 56.400 0.013 0.000 0.802 400 E CB -0.059 29.643 29.700 0.005 0.000 0.759 400 E HN 0.943 nan 8.360 nan 0.000 0.447 401 E N 0.107 120.323 120.200 0.026 0.000 2.153 401 E HA -0.228 4.178 4.350 0.094 0.000 0.194 401 E C 1.370 177.972 176.600 0.003 0.000 0.988 401 E CA 1.373 57.777 56.400 0.008 0.000 0.811 401 E CB -0.131 29.578 29.700 0.015 0.000 0.746 401 E HN 0.240 nan 8.360 nan 0.000 0.466 402 D N 0.376 120.811 120.400 0.059 0.000 2.144 402 D HA -0.118 4.578 4.640 0.094 0.000 0.200 402 D C 1.636 177.937 176.300 0.002 0.000 0.978 402 D CA 0.815 54.888 54.000 0.121 0.000 0.833 402 D CB -0.306 40.662 40.800 0.280 0.000 0.961 402 D HN 0.245 nan 8.370 nan 0.000 0.470 403 F N 1.543 121.237 119.950 -0.427 0.000 2.163 403 F HA -0.036 4.545 4.527 0.089 0.000 0.297 403 F C 2.093 177.608 175.800 -0.475 0.000 1.094 403 F CA 0.828 58.259 58.000 -0.948 0.000 1.290 403 F CB -0.289 38.060 39.000 -1.085 0.000 1.017 403 F HN -0.185 nan 8.300 nan 0.000 0.483 404 I N 0.392 120.718 120.570 -0.408 0.000 2.567 404 I HA -0.254 3.973 4.170 0.094 0.000 0.257 404 I C 2.180 178.094 176.117 -0.337 0.000 1.184 404 I CA 1.264 62.331 61.300 -0.389 0.000 1.451 404 I CB -0.557 37.348 38.000 -0.158 0.000 1.089 404 I HN 0.265 nan 8.210 nan 0.000 0.441 405 E N 0.741 120.792 120.200 -0.249 0.000 2.015 405 E HA -0.234 4.173 4.350 0.094 0.000 0.191 405 E C 1.860 178.340 176.600 -0.200 0.000 0.991 405 E CA 1.191 57.495 56.400 -0.160 0.000 0.802 405 E CB -0.030 29.635 29.700 -0.060 0.000 0.759 405 E HN 0.335 nan 8.360 nan 0.000 0.447 406 E N 0.130 120.185 120.200 -0.243 0.000 2.482 406 E HA -0.019 4.388 4.350 0.094 0.000 0.196 406 E C 1.416 177.810 176.600 -0.343 0.000 1.047 406 E CA 0.504 56.803 56.400 -0.170 0.000 0.869 406 E CB 0.060 29.819 29.700 0.099 0.000 0.836 406 E HN 0.275 nan 8.360 nan 0.000 0.520 407 A N 1.052 123.482 122.820 -0.650 0.000 1.933 407 A HA -0.197 4.179 4.320 0.094 0.000 0.218 407 A C 1.789 179.193 177.584 -0.300 0.000 1.175 407 A CA 1.294 52.921 52.037 -0.685 0.000 0.628 407 A CB -0.246 18.239 19.000 -0.857 0.000 0.814 407 A HN 0.129 nan 8.150 nan 0.000 0.444 408 E N 0.195 120.264 120.200 -0.217 0.000 2.077 408 E HA -0.132 4.274 4.350 0.094 0.000 0.193 408 E C 2.164 178.733 176.600 -0.050 0.000 0.989 408 E CA 1.491 57.825 56.400 -0.111 0.000 0.800 408 E CB -0.941 28.707 29.700 -0.087 0.000 0.746 408 E HN 0.433 nan 8.360 nan 0.000 0.452 409 V N 1.491 121.382 119.914 -0.038 0.000 2.323 409 V HA -0.199 3.978 4.120 0.094 0.000 0.244 409 V C 2.561 178.699 176.094 0.074 0.000 1.041 409 V CA 1.548 63.861 62.300 0.021 0.000 1.025 409 V CB -0.547 31.295 31.823 0.030 0.000 0.656 409 V HN 0.163 nan 8.190 nan 0.000 0.451 410 M N -0.998 118.644 119.600 0.070 0.000 2.106 410 M HA -0.270 4.266 4.480 0.094 0.000 0.259 410 M C 2.309 178.709 176.300 0.167 0.000 1.068 410 M CA 2.149 57.549 55.300 0.167 0.000 1.100 410 M CB -0.363 32.285 32.600 0.080 0.000 1.351 410 M HN 0.296 nan 8.290 nan 0.000 0.404 411 M N -0.645 118.990 119.600 0.059 0.000 2.159 411 M HA -0.219 4.318 4.480 0.094 0.000 0.263 411 M C 1.892 178.254 176.300 0.103 0.000 1.063 411 M CA 1.649 56.986 55.300 0.061 0.000 1.110 411 M CB -0.336 32.263 32.600 -0.001 0.000 1.374 411 M HN 0.134 nan 8.290 nan 0.000 0.411 412 K N 0.353 120.809 120.400 0.092 0.000 2.283 412 K HA 0.027 4.404 4.320 0.094 0.000 0.202 412 K C 0.233 176.928 176.600 0.159 0.000 1.048 412 K CA 0.413 56.762 56.287 0.103 0.000 0.948 412 K CB -0.236 32.308 32.500 0.074 0.000 0.742 412 K HN 0.308 nan 8.250 nan 0.000 0.458 413 L N 1.580 122.927 121.223 0.207 0.000 2.433 413 L HA 0.044 4.441 4.340 0.094 0.000 0.275 413 L C 0.095 177.108 176.870 0.238 0.000 1.128 413 L CA -0.184 54.837 54.840 0.302 0.000 0.875 413 L CB 0.849 43.097 42.059 0.315 0.000 1.171 413 L HN -0.068 nan 8.230 nan 0.000 0.463 414 S N 3.784 119.576 115.700 0.153 0.000 2.614 414 S HA 0.508 5.035 4.470 0.094 0.000 0.288 414 S C -1.243 173.170 174.600 -0.310 0.000 1.137 414 S CA -0.541 57.652 58.200 -0.012 0.000 0.992 414 S CB 0.884 64.112 63.200 0.046 0.000 1.026 414 S HN 0.694 nan 8.310 nan 0.000 0.486 415 H N 4.562 123.391 119.070 -0.402 0.000 3.085 415 H HA 0.330 4.953 4.556 0.113 0.000 0.356 415 H C -2.497 172.699 175.328 -0.220 0.000 1.178 415 H CA -1.301 54.449 56.048 -0.496 0.000 1.214 415 H CB 2.444 31.678 29.762 -0.881 0.000 1.881 415 H HN 0.432 nan 8.280 nan 0.000 0.538 416 P HA -0.085 nan 4.420 nan 0.000 0.225 416 P C 0.516 177.783 177.300 -0.055 0.000 1.148 416 P CA 0.831 63.795 63.100 -0.226 0.000 0.779 416 P CB 0.435 31.970 31.700 -0.277 0.000 0.780 417 K N -0.473 120.005 120.400 0.130 0.000 2.440 417 K HA 0.313 4.690 4.320 0.094 0.000 0.206 417 K C 0.450 177.121 176.600 0.117 0.000 1.025 417 K CA -0.253 56.128 56.287 0.157 0.000 1.135 417 K CB 0.438 33.050 32.500 0.187 0.000 0.856 417 K HN 0.289 nan 8.250 nan 0.000 0.502 418 L N 1.024 122.312 121.223 0.109 0.000 2.341 418 L HA 0.370 4.767 4.340 0.094 0.000 0.278 418 L C -0.008 176.949 176.870 0.145 0.000 1.005 418 L CA -1.243 53.673 54.840 0.125 0.000 0.818 418 L CB 2.190 44.295 42.059 0.077 0.000 1.259 418 L HN -0.314 nan 8.230 nan 0.000 0.418 419 V N 2.404 122.414 119.914 0.160 0.000 2.493 419 V HA -0.065 4.112 4.120 0.094 0.000 0.292 419 V C 0.416 176.616 176.094 0.178 0.000 1.016 419 V CA 0.046 62.407 62.300 0.101 0.000 1.097 419 V CB 0.679 32.502 31.823 0.001 0.000 0.947 419 V HN 0.714 nan 8.190 nan 0.000 0.479 420 Q N 4.198 124.044 119.800 0.078 0.000 2.296 420 Q HA 0.298 4.695 4.340 0.094 0.000 0.262 420 Q C -0.720 175.227 176.000 -0.090 0.000 0.981 420 Q CA -0.246 55.581 55.803 0.041 0.000 0.905 420 Q CB 1.169 29.936 28.738 0.048 0.000 1.186 420 Q HN 0.658 nan 8.270 nan 0.000 0.399 421 L N 5.742 126.945 121.223 -0.033 0.000 2.342 421 L HA 0.163 4.560 4.340 0.094 0.000 0.285 421 L C -0.447 176.296 176.870 -0.213 0.000 1.095 421 L CA 0.676 55.285 54.840 -0.384 0.000 0.843 421 L CB -0.050 41.806 42.059 -0.339 0.000 1.201 421 L HN 0.871 nan 8.230 nan 0.000 0.445 422 Y N 4.186 124.321 120.300 -0.274 0.000 2.314 422 Y HA 0.253 4.806 4.550 0.006 0.000 0.293 422 Y C 1.476 177.208 175.900 -0.279 0.000 1.129 422 Y CA -0.046 57.928 58.100 -0.209 0.000 1.201 422 Y CB 0.404 38.684 38.460 -0.299 0.000 0.999 422 Y HN 0.729 nan 8.280 nan 0.000 0.541 423 G N -0.879 107.775 108.800 -0.243 0.000 2.328 423 G HA2 0.397 4.413 3.960 0.094 0.000 0.295 423 G HA3 0.397 4.413 3.960 0.094 0.000 0.295 423 G C -2.242 172.494 174.900 -0.273 0.000 1.413 423 G CA -0.855 44.107 45.100 -0.231 0.000 0.817 423 G HN -0.230 nan 8.290 nan 0.000 0.546 424 V N -0.438 119.364 119.914 -0.186 0.000 2.495 424 V HA 0.519 4.695 4.120 0.094 0.000 0.298 424 V C -0.091 175.938 176.094 -0.109 0.000 1.031 424 V CA -0.791 61.424 62.300 -0.142 0.000 0.871 424 V CB 1.556 33.321 31.823 -0.097 0.000 0.988 424 V HN 1.013 nan 8.190 nan 0.000 0.432 425 C N 6.243 125.489 119.300 -0.091 0.000 2.200 425 C HA 0.533 5.049 4.460 0.094 0.000 0.328 425 C C 1.254 176.232 174.990 -0.021 0.000 1.148 425 C CA -0.227 58.761 59.018 -0.049 0.000 1.624 425 C CB -1.368 26.353 27.740 -0.032 0.000 2.167 425 C HN 0.962 nan 8.230 nan 0.000 0.484 426 L N 3.052 124.263 121.223 -0.020 0.000 2.515 426 L HA 0.239 4.635 4.340 0.094 0.000 0.223 426 L C 2.147 179.014 176.870 -0.006 0.000 1.079 426 L CA 0.403 55.234 54.840 -0.015 0.000 0.857 426 L CB -0.304 41.740 42.059 -0.025 0.000 1.050 426 L HN 0.669 nan 8.230 nan 0.000 0.476 427 E N 2.103 122.302 120.200 -0.000 0.000 2.379 427 E HA -0.020 4.386 4.350 0.094 0.000 0.209 427 E C -0.473 176.132 176.600 0.008 0.000 1.284 427 E CA -0.017 56.385 56.400 0.004 0.000 1.333 427 E CB -0.017 29.688 29.700 0.009 0.000 1.307 427 E HN 0.483 nan 8.360 nan 0.000 0.441 428 Q N -1.820 117.983 119.800 0.005 0.000 2.594 428 Q HA 0.583 4.980 4.340 0.094 0.000 0.278 428 Q C -1.836 174.163 176.000 -0.001 0.000 0.961 428 Q CA -1.086 54.719 55.803 0.003 0.000 0.844 428 Q CB 1.040 29.784 28.738 0.010 0.000 1.475 428 Q HN 0.041 nan 8.270 nan 0.000 0.389 429 A N 2.237 125.053 122.820 -0.007 0.000 2.318 429 A HA 0.807 5.184 4.320 0.094 0.000 0.317 429 A C -2.247 175.327 177.584 -0.018 0.000 1.159 429 A CA -1.212 50.820 52.037 -0.008 0.000 0.799 429 A CB 0.389 19.386 19.000 -0.006 0.000 1.194 429 A HN 0.634 nan 8.150 nan 0.000 0.479 430 P HA 0.474 nan 4.420 nan 0.000 0.277 430 P C -0.039 177.263 177.300 0.003 0.000 1.240 430 P CA -0.376 62.721 63.100 -0.005 0.000 0.798 430 P CB 0.688 32.389 31.700 0.002 0.000 0.979 431 I N -0.908 119.661 120.570 -0.002 0.000 2.779 431 I HA 0.367 4.594 4.170 0.094 0.000 0.285 431 I C -0.584 175.536 176.117 0.005 0.000 1.134 431 I CA -0.416 60.884 61.300 -0.001 0.000 1.398 431 I CB 0.388 38.382 38.000 -0.010 0.000 1.404 431 I HN 0.171 nan 8.210 nan 0.000 0.587 432 C N 5.523 124.830 119.300 0.011 0.000 2.561 432 C HA 0.654 5.171 4.460 0.094 0.000 0.319 432 C C -0.032 174.924 174.990 -0.056 0.000 1.198 432 C CA -0.703 58.327 59.018 0.019 0.000 1.665 432 C CB 1.364 29.159 27.740 0.091 0.000 2.258 432 C HN 0.670 nan 8.230 nan 0.000 0.493 433 L N 2.608 123.785 121.223 -0.076 0.000 2.322 433 L HA 0.662 5.059 4.340 0.094 0.000 0.281 433 L C -0.667 176.027 176.870 -0.293 0.000 1.014 433 L CA -0.529 54.182 54.840 -0.215 0.000 0.815 433 L CB 1.335 43.278 42.059 -0.194 0.000 1.247 433 L HN 0.355 nan 8.230 nan 0.000 0.421 434 V N 3.409 123.032 119.914 -0.484 0.000 2.370 434 V HA 0.443 4.620 4.120 0.094 0.000 0.283 434 V C -0.379 175.359 176.094 -0.592 0.000 1.023 434 V CA -0.293 61.748 62.300 -0.432 0.000 0.857 434 V CB 1.152 32.671 31.823 -0.506 0.000 0.985 434 V HN 0.405 nan 8.190 nan 0.000 0.443 435 F N 1.360 121.176 119.950 -0.222 0.000 2.538 435 F HA 0.424 4.997 4.527 0.077 0.000 0.325 435 F C 0.680 176.242 175.800 -0.397 0.000 1.066 435 F CA -0.862 56.934 58.000 -0.340 0.000 0.946 435 F CB 1.423 40.297 39.000 -0.210 0.000 1.199 435 F HN 0.496 nan 8.300 nan 0.000 0.473 436 E N 2.062 121.955 120.200 -0.512 0.000 2.558 436 E HA -0.106 4.301 4.350 0.094 0.000 0.255 436 E C -1.040 175.598 176.600 0.064 0.000 0.968 436 E CA -0.106 56.152 56.400 -0.236 0.000 0.939 436 E CB 0.332 29.894 29.700 -0.229 0.000 0.921 436 E HN 0.451 nan 8.360 nan 0.000 0.477 437 F N 6.226 126.197 119.950 0.034 0.000 2.471 437 F HA 0.127 4.705 4.527 0.085 0.000 0.365 437 F C -0.185 175.604 175.800 -0.018 0.000 1.095 437 F CA -0.449 57.549 58.000 -0.002 0.000 1.174 437 F CB 0.476 39.470 39.000 -0.010 0.000 1.105 437 F HN 0.390 nan 8.300 nan 0.000 0.535 438 M N 6.828 126.053 119.600 -0.626 0.000 2.063 438 M HA 0.131 4.667 4.480 0.094 0.000 0.348 438 M C 1.168 177.019 176.300 -0.748 0.000 1.180 438 M CA -0.206 54.799 55.300 -0.491 0.000 1.059 438 M CB 0.968 33.372 32.600 -0.327 0.000 1.544 438 M HN 0.721 nan 8.290 nan 0.000 0.447 439 E N 1.749 121.654 120.200 -0.491 0.000 2.265 439 E HA -0.187 4.219 4.350 0.094 0.000 0.196 439 E C 0.229 176.519 176.600 -0.517 0.000 0.996 439 E CA 1.570 57.697 56.400 -0.455 0.000 0.832 439 E CB -0.137 29.391 29.700 -0.287 0.000 0.756 439 E HN 0.772 nan 8.360 nan 0.000 0.491 440 H N -0.057 118.880 119.070 -0.223 0.000 2.592 440 H HA 0.332 4.943 4.556 0.092 0.000 0.279 440 H C 0.806 176.048 175.328 -0.142 0.000 1.089 440 H CA -0.064 55.887 56.048 -0.162 0.000 1.150 440 H CB 1.191 30.762 29.762 -0.318 0.000 1.575 440 H HN 0.387 nan 8.280 nan 0.000 0.547 441 G N 0.275 108.990 108.800 -0.142 0.000 2.569 441 G HA2 -0.336 3.681 3.960 0.094 0.000 0.259 441 G HA3 -0.336 3.681 3.960 0.094 0.000 0.259 441 G C -0.056 174.796 174.900 -0.081 0.000 1.263 441 G CA -0.349 44.682 45.100 -0.115 0.000 0.928 441 G HN 0.428 nan 8.290 nan 0.000 0.572 442 C N -0.018 119.260 119.300 -0.035 0.000 2.601 442 C HA 0.400 4.917 4.460 0.094 0.000 0.409 442 C C 2.263 177.277 174.990 0.040 0.000 1.293 442 C CA 0.421 59.425 59.018 -0.023 0.000 2.101 442 C CB 0.516 28.241 27.740 -0.025 0.000 2.639 442 C HN 0.868 nan 8.230 nan 0.000 0.592 443 L N 3.975 125.211 121.223 0.023 0.000 2.046 443 L HA -0.121 4.276 4.340 0.094 0.000 0.208 443 L C 2.619 179.557 176.870 0.114 0.000 1.077 443 L CA 2.650 57.532 54.840 0.071 0.000 0.747 443 L CB -0.809 41.262 42.059 0.019 0.000 0.896 443 L HN 0.888 nan 8.230 nan 0.000 0.432 444 S N -0.921 114.826 115.700 0.080 0.000 2.359 444 S HA -0.257 4.270 4.470 0.094 0.000 0.223 444 S C 1.744 176.407 174.600 0.106 0.000 1.039 444 S CA 1.493 59.751 58.200 0.096 0.000 1.042 444 S CB -1.095 62.155 63.200 0.084 0.000 0.915 444 S HN 0.562 nan 8.310 nan 0.000 0.439 445 D N 0.239 120.701 120.400 0.105 0.000 2.117 445 D HA -0.070 4.626 4.640 0.094 0.000 0.197 445 D C 1.736 178.121 176.300 0.143 0.000 0.987 445 D CA 1.311 55.376 54.000 0.107 0.000 0.829 445 D CB -0.570 40.287 40.800 0.095 0.000 0.961 445 D HN 0.551 nan 8.370 nan 0.000 0.460 446 Y N 1.550 121.883 120.300 0.055 0.000 2.181 446 Y HA -0.141 4.471 4.550 0.104 0.000 0.288 446 Y C 2.285 178.274 175.900 0.149 0.000 1.146 446 Y CA 1.145 59.295 58.100 0.083 0.000 1.164 446 Y CB -0.401 38.100 38.460 0.069 0.000 0.982 446 Y HN -0.110 nan 8.280 nan 0.000 0.515 447 L N -0.440 120.882 121.223 0.165 0.000 2.017 447 L HA -0.259 4.138 4.340 0.094 0.000 0.208 447 L C 2.546 179.482 176.870 0.109 0.000 1.073 447 L CA 1.759 56.682 54.840 0.139 0.000 0.745 447 L CB -0.500 41.579 42.059 0.034 0.000 0.894 447 L HN 0.105 nan 8.230 nan 0.000 0.432 448 R N -0.875 119.661 120.500 0.060 0.000 2.075 448 R HA -0.102 4.295 4.340 0.094 0.000 0.232 448 R C 2.323 178.615 176.300 -0.012 0.000 1.126 448 R CA 1.784 57.903 56.100 0.033 0.000 0.963 448 R CB -0.633 29.694 30.300 0.045 0.000 0.858 448 R HN 0.285 nan 8.270 nan 0.000 0.435 449 T N 0.956 115.486 114.554 -0.039 0.000 2.746 449 T HA -0.104 4.302 4.350 0.094 0.000 0.267 449 T C 1.455 176.049 174.700 -0.177 0.000 1.039 449 T CA 1.085 63.133 62.100 -0.087 0.000 1.142 449 T CB -0.030 68.795 68.868 -0.072 0.000 0.866 449 T HN 0.175 nan 8.240 nan 0.000 0.444 450 Q N 0.662 120.288 119.800 -0.289 0.000 2.320 450 Q HA 0.196 4.593 4.340 0.094 0.000 0.201 450 Q C 0.698 176.450 176.000 -0.414 0.000 0.910 450 Q CA -0.144 55.371 55.803 -0.480 0.000 0.946 450 Q CB -0.096 28.104 28.738 -0.897 0.000 1.062 450 Q HN 0.459 nan 8.270 nan 0.000 0.503 451 R N 0.179 120.595 120.500 -0.141 0.000 2.494 451 R HA 0.070 4.467 4.340 0.094 0.000 0.291 451 R C 0.795 177.026 176.300 -0.115 0.000 0.953 451 R CA 1.446 57.518 56.100 -0.046 0.000 1.098 451 R CB -0.082 30.213 30.300 -0.009 0.000 0.911 451 R HN 0.414 nan 8.270 nan 0.000 0.407 452 G N 3.177 111.926 108.800 -0.086 0.000 2.213 452 G HA2 -0.254 3.762 3.960 0.094 0.000 0.226 452 G HA3 -0.254 3.762 3.960 0.094 0.000 0.226 452 G C 0.475 175.281 174.900 -0.156 0.000 0.992 452 G CA 0.173 45.216 45.100 -0.095 0.000 0.632 452 G HN 0.563 nan 8.290 nan 0.000 0.511 453 L N 0.137 121.164 121.223 -0.326 0.000 2.607 453 L HA 0.463 4.859 4.340 0.094 0.000 0.228 453 L C 0.452 177.089 176.870 -0.387 0.000 1.123 453 L CA -0.169 54.431 54.840 -0.399 0.000 0.890 453 L CB 0.134 41.876 42.059 -0.529 0.000 1.103 453 L HN 0.186 nan 8.230 nan 0.000 0.468 454 F N 0.701 120.604 119.950 -0.078 0.000 2.411 454 F HA 0.482 5.065 4.527 0.093 0.000 0.350 454 F C 0.860 176.630 175.800 -0.049 0.000 1.114 454 F CA -0.914 57.043 58.000 -0.072 0.000 1.135 454 F CB 0.879 39.819 39.000 -0.100 0.000 1.120 454 F HN -0.144 nan 8.300 nan 0.000 0.495 455 A N 2.357 125.279 122.820 0.171 0.000 2.340 455 A HA 0.580 4.956 4.320 0.094 0.000 0.268 455 A C 1.147 178.788 177.584 0.095 0.000 1.100 455 A CA 0.064 52.163 52.037 0.104 0.000 0.803 455 A CB 0.547 19.592 19.000 0.075 0.000 1.043 455 A HN 0.991 nan 8.150 nan 0.000 0.488 456 A N 0.866 123.748 122.820 0.102 0.000 1.917 456 A HA -0.221 4.155 4.320 0.094 0.000 0.219 456 A C 1.880 179.538 177.584 0.122 0.000 1.182 456 A CA 2.043 54.173 52.037 0.155 0.000 0.633 456 A CB -0.758 18.363 19.000 0.202 0.000 0.819 456 A HN 0.989 nan 8.150 nan 0.000 0.448 457 E N -0.848 119.408 120.200 0.094 0.000 2.077 457 E HA -0.184 4.223 4.350 0.094 0.000 0.193 457 E C 1.770 178.391 176.600 0.035 0.000 0.989 457 E CA 1.704 58.150 56.400 0.076 0.000 0.800 457 E CB -0.937 28.802 29.700 0.066 0.000 0.746 457 E HN 0.456 nan 8.360 nan 0.000 0.452 458 T N 2.021 116.590 114.554 0.025 0.000 2.746 458 T HA -0.076 4.331 4.350 0.094 0.000 0.267 458 T C 2.004 176.624 174.700 -0.133 0.000 1.039 458 T CA 1.326 63.429 62.100 0.006 0.000 1.142 458 T CB -0.239 68.697 68.868 0.113 0.000 0.866 458 T HN 0.121 nan 8.240 nan 0.000 0.444 459 L N 0.330 121.391 121.223 -0.269 0.000 2.083 459 L HA -0.049 4.348 4.340 0.094 0.000 0.209 459 L C 2.460 178.978 176.870 -0.588 0.000 1.083 459 L CA 0.739 55.211 54.840 -0.614 0.000 0.752 459 L CB -0.583 40.902 42.059 -0.956 0.000 0.899 459 L HN 0.211 nan 8.230 nan 0.000 0.433 460 L N 0.360 121.429 121.223 -0.257 0.000 2.046 460 L HA -0.065 4.331 4.340 0.094 0.000 0.208 460 L C 2.397 179.288 176.870 0.035 0.000 1.077 460 L CA 2.076 56.956 54.840 0.067 0.000 0.747 460 L CB -1.108 41.102 42.059 0.252 0.000 0.896 460 L HN 0.134 nan 8.230 nan 0.000 0.432 461 G N -0.555 108.246 108.800 0.002 0.000 2.469 461 G HA2 -0.333 3.684 3.960 0.094 0.000 0.220 461 G HA3 -0.333 3.684 3.960 0.094 0.000 0.220 461 G C 1.540 176.441 174.900 0.001 0.000 1.136 461 G CA 1.308 46.417 45.100 0.015 0.000 0.759 461 G HN 0.449 nan 8.290 nan 0.000 0.562 462 M N -0.199 119.362 119.600 -0.066 0.000 2.132 462 M HA -0.059 4.477 4.480 0.094 0.000 0.263 462 M C 2.738 179.046 176.300 0.012 0.000 1.065 462 M CA 1.014 56.274 55.300 -0.066 0.000 1.122 462 M CB -0.435 32.060 32.600 -0.174 0.000 1.365 462 M HN 0.284 nan 8.290 nan 0.000 0.411 463 C N 0.123 119.438 119.300 0.025 0.000 2.429 463 C HA -0.126 4.391 4.460 0.094 0.000 0.277 463 C C 2.656 177.832 174.990 0.310 0.000 1.262 463 C CA 0.451 59.581 59.018 0.187 0.000 1.733 463 C CB -1.109 26.743 27.740 0.187 0.000 2.010 463 C HN 0.524 nan 8.230 nan 0.000 0.483 464 L N 1.538 122.878 121.223 0.195 0.000 2.012 464 L HA -0.146 4.251 4.340 0.094 0.000 0.210 464 L C 2.037 178.976 176.870 0.116 0.000 1.073 464 L CA 2.114 57.048 54.840 0.156 0.000 0.748 464 L CB -0.993 41.133 42.059 0.111 0.000 0.891 464 L HN 0.258 nan 8.230 nan 0.000 0.431 465 D N -0.742 119.714 120.400 0.093 0.000 2.106 465 D HA -0.189 4.508 4.640 0.094 0.000 0.191 465 D C 2.318 178.659 176.300 0.069 0.000 0.997 465 D CA 1.884 55.926 54.000 0.070 0.000 0.834 465 D CB -0.429 40.399 40.800 0.045 0.000 0.956 465 D HN 0.274 nan 8.370 nan 0.000 0.448 466 V N 0.457 120.438 119.914 0.112 0.000 2.343 466 V HA -0.266 3.911 4.120 0.094 0.000 0.247 466 V C 2.742 178.815 176.094 -0.034 0.000 1.051 466 V CA 1.485 63.853 62.300 0.114 0.000 1.036 466 V CB -0.537 31.463 31.823 0.295 0.000 0.654 466 V HN 0.360 nan 8.190 nan 0.000 0.451 467 C N 0.189 119.471 119.300 -0.030 0.000 2.425 467 C HA -0.157 4.360 4.460 0.094 0.000 0.277 467 C C 2.692 177.548 174.990 -0.224 0.000 1.280 467 C CA 1.462 60.292 59.018 -0.313 0.000 1.744 467 C CB -1.020 26.621 27.740 -0.166 0.000 1.989 467 C HN 0.665 nan 8.230 nan 0.000 0.491 468 E N 0.017 120.164 120.200 -0.088 0.000 2.051 468 E HA -0.083 4.323 4.350 0.094 0.000 0.192 468 E C 2.382 178.831 176.600 -0.252 0.000 0.991 468 E CA 1.338 57.701 56.400 -0.062 0.000 0.799 468 E CB -0.504 29.256 29.700 0.100 0.000 0.748 468 E HN 0.761 nan 8.360 nan 0.000 0.449 469 G N 1.284 109.946 108.800 -0.230 0.000 2.446 469 G HA2 -0.254 3.763 3.960 0.094 0.000 0.217 469 G HA3 -0.254 3.763 3.960 0.094 0.000 0.217 469 G C 1.526 176.195 174.900 -0.386 0.000 1.168 469 G CA 0.786 45.688 45.100 -0.330 0.000 0.771 469 G HN 0.051 nan 8.290 nan 0.000 0.551 470 M N 1.115 120.418 119.600 -0.495 0.000 2.175 470 M HA 0.124 4.661 4.480 0.094 0.000 0.264 470 M C 3.034 178.927 176.300 -0.679 0.000 1.063 470 M CA 1.057 55.864 55.300 -0.822 0.000 1.119 470 M CB -1.333 30.253 32.600 -1.690 0.000 1.377 470 M HN 0.314 nan 8.290 nan 0.000 0.415 471 A N -0.581 121.975 122.820 -0.441 0.000 1.917 471 A HA -0.247 4.130 4.320 0.094 0.000 0.219 471 A C 2.180 179.678 177.584 -0.143 0.000 1.182 471 A CA 1.741 53.686 52.037 -0.153 0.000 0.633 471 A CB -1.231 17.728 19.000 -0.069 0.000 0.819 471 A HN 0.527 nan 8.150 nan 0.000 0.448 472 Y N 0.375 120.458 120.300 -0.361 0.000 2.145 472 Y HA -0.157 4.472 4.550 0.132 0.000 0.286 472 Y C 1.984 177.729 175.900 -0.258 0.000 1.145 472 Y CA 1.936 59.834 58.100 -0.337 0.000 1.148 472 Y CB -0.304 37.792 38.460 -0.607 0.000 0.981 472 Y HN 0.218 nan 8.280 nan 0.000 0.507 473 L N 0.261 121.323 121.223 -0.269 0.000 2.046 473 L HA -0.218 4.178 4.340 0.094 0.000 0.208 473 L C 2.600 179.345 176.870 -0.209 0.000 1.077 473 L CA 1.971 56.636 54.840 -0.292 0.000 0.747 473 L CB -0.696 41.203 42.059 -0.267 0.000 0.896 473 L HN 0.340 nan 8.230 nan 0.000 0.432 474 E N 0.193 120.312 120.200 -0.135 0.000 2.058 474 E HA -0.279 4.127 4.350 0.094 0.000 0.194 474 E C 2.131 178.692 176.600 -0.065 0.000 0.997 474 E CA 1.198 57.592 56.400 -0.010 0.000 0.801 474 E CB 0.013 29.798 29.700 0.141 0.000 0.746 474 E HN 0.313 nan 8.360 nan 0.000 0.450 475 E N 0.221 120.342 120.200 -0.131 0.000 2.110 475 E HA -0.144 4.262 4.350 0.094 0.000 0.193 475 E C 1.499 177.983 176.600 -0.193 0.000 0.988 475 E CA 1.179 57.490 56.400 -0.147 0.000 0.804 475 E CB -0.098 29.497 29.700 -0.174 0.000 0.745 475 E HN 0.349 nan 8.360 nan 0.000 0.458 476 A N -0.025 122.613 122.820 -0.303 0.000 2.302 476 A HA 0.132 4.509 4.320 0.094 0.000 0.219 476 A C 0.680 178.179 177.584 -0.141 0.000 1.243 476 A CA 0.657 52.528 52.037 -0.278 0.000 0.856 476 A CB -0.057 18.669 19.000 -0.456 0.000 0.893 476 A HN 0.080 nan 8.150 nan 0.000 0.491 477 S N -1.291 114.353 115.700 -0.093 0.000 3.706 477 S HA -0.124 4.402 4.470 0.094 0.000 0.363 477 S C -0.121 174.472 174.600 -0.012 0.000 0.999 477 S CA 0.776 58.957 58.200 -0.032 0.000 1.143 477 S CB -1.828 61.360 63.200 -0.020 0.000 0.902 477 S HN 0.643 nan 8.310 nan 0.000 0.476 478 V N 1.898 121.800 119.914 -0.021 0.000 2.444 478 V HA 0.500 4.676 4.120 0.094 0.000 0.294 478 V C 0.264 176.393 176.094 0.059 0.000 1.022 478 V CA -0.622 61.689 62.300 0.018 0.000 0.850 478 V CB 1.784 33.606 31.823 -0.002 0.000 0.992 478 V HN 0.437 nan 8.190 nan 0.000 0.426 479 I N 4.228 124.855 120.570 0.095 0.000 2.353 479 I HA 0.323 4.549 4.170 0.094 0.000 0.293 479 I C 1.459 177.680 176.117 0.173 0.000 0.992 479 I CA -0.480 60.912 61.300 0.154 0.000 1.268 479 I CB 1.028 39.121 38.000 0.155 0.000 1.387 479 I HN 0.718 nan 8.210 nan 0.000 0.478 480 H N 7.001 126.165 119.070 0.156 0.000 2.299 480 H HA -0.043 4.568 4.556 0.091 0.000 0.302 480 H C 1.218 176.618 175.328 0.120 0.000 1.078 480 H CA 2.119 58.273 56.048 0.175 0.000 1.323 480 H CB 0.408 30.273 29.762 0.172 0.000 1.381 480 H HN 0.660 nan 8.280 nan 0.000 0.498 481 R N -1.270 119.451 120.500 0.367 0.000 3.415 481 R HA -0.172 4.225 4.340 0.094 0.000 0.433 481 R C -0.342 176.143 176.300 0.308 0.000 0.524 481 R CA 1.367 57.620 56.100 0.255 0.000 1.484 481 R CB -1.429 28.800 30.300 -0.117 0.000 2.053 481 R HN 0.344 nan 8.270 nan 0.000 0.346 482 D N 0.369 121.004 120.400 0.391 0.000 2.997 482 D HA 0.184 4.881 4.640 0.094 0.000 0.362 482 D C -1.299 174.948 176.300 -0.088 0.000 1.298 482 D CA -0.410 53.679 54.000 0.148 0.000 0.756 482 D CB 0.461 41.295 40.800 0.056 0.000 1.216 482 D HN 0.053 nan 8.370 nan 0.000 0.496 483 L N 1.614 122.717 121.223 -0.200 0.000 2.361 483 L HA 0.686 5.082 4.340 0.094 0.000 0.278 483 L C -0.516 176.201 176.870 -0.254 0.000 1.113 483 L CA 0.293 54.875 54.840 -0.431 0.000 0.849 483 L CB 0.422 42.370 42.059 -0.185 0.000 1.155 483 L HN 0.247 nan 8.230 nan 0.000 0.452 484 A N 3.900 126.509 122.820 -0.351 0.000 2.601 484 A HA 0.696 5.073 4.320 0.094 0.000 0.291 484 A C 0.516 177.988 177.584 -0.186 0.000 1.075 484 A CA -0.155 51.608 52.037 -0.457 0.000 0.671 484 A CB 0.425 18.631 19.000 -1.323 0.000 1.277 484 A HN 0.997 nan 8.150 nan 0.000 0.417 485 A N 0.689 123.501 122.820 -0.013 0.000 1.940 485 A HA -0.174 4.203 4.320 0.094 0.000 0.219 485 A C 1.945 179.510 177.584 -0.031 0.000 1.176 485 A CA 2.106 54.161 52.037 0.029 0.000 0.631 485 A CB -0.669 18.402 19.000 0.119 0.000 0.814 485 A HN 1.077 nan 8.150 nan 0.000 0.446 486 R N -0.985 119.460 120.500 -0.091 0.000 2.241 486 R HA -0.039 4.358 4.340 0.094 0.000 0.224 486 R C 0.462 176.691 176.300 -0.118 0.000 1.101 486 R CA 1.522 57.563 56.100 -0.098 0.000 0.995 486 R CB -0.452 29.767 30.300 -0.134 0.000 0.870 486 R HN 0.339 nan 8.270 nan 0.000 0.463 487 N N -0.004 118.615 118.700 -0.134 0.000 2.230 487 N HA 0.118 4.914 4.740 0.094 0.000 0.202 487 N C -0.831 174.660 175.510 -0.032 0.000 1.119 487 N CA -0.056 52.943 53.050 -0.084 0.000 0.851 487 N CB 0.549 39.004 38.487 -0.054 0.000 0.990 487 N HN 0.153 nan 8.380 nan 0.000 0.497 488 C N 1.016 120.291 119.300 -0.042 0.000 2.411 488 C HA 0.601 5.117 4.460 0.094 0.000 0.330 488 C C 0.289 175.249 174.990 -0.050 0.000 1.224 488 C CA -0.937 58.069 59.018 -0.021 0.000 1.770 488 C CB 1.043 28.782 27.740 -0.003 0.000 2.297 488 C HN 0.155 nan 8.230 nan 0.000 0.507 489 L N 2.099 123.283 121.223 -0.066 0.000 2.319 489 L HA 0.763 5.160 4.340 0.094 0.000 0.267 489 L C -0.734 176.066 176.870 -0.117 0.000 1.011 489 L CA -0.754 54.022 54.840 -0.106 0.000 0.818 489 L CB 1.625 43.594 42.059 -0.150 0.000 1.316 489 L HN 0.321 nan 8.230 nan 0.000 0.432 490 V N 0.734 120.550 119.914 -0.163 0.000 2.417 490 V HA 0.690 4.867 4.120 0.094 0.000 0.291 490 V C 0.482 176.484 176.094 -0.153 0.000 1.024 490 V CA -0.254 61.915 62.300 -0.218 0.000 0.861 490 V CB 1.236 32.769 31.823 -0.484 0.000 0.985 490 V HN 0.979 nan 8.190 nan 0.000 0.436 491 G N 3.049 111.793 108.800 -0.093 0.000 3.135 491 G HA2 0.432 4.449 3.960 0.094 0.000 0.159 491 G HA3 0.432 4.449 3.960 0.094 0.000 0.159 491 G C -0.396 174.530 174.900 0.045 0.000 1.244 491 G CA -0.594 44.480 45.100 -0.044 0.000 0.965 491 G HN 0.581 nan 8.290 nan 0.000 0.599 492 E N 1.011 121.233 120.200 0.037 0.000 2.415 492 E HA 0.069 4.476 4.350 0.094 0.000 0.263 492 E C -0.385 176.252 176.600 0.061 0.000 0.995 492 E CA 0.486 56.927 56.400 0.068 0.000 0.915 492 E CB 0.276 30.009 29.700 0.054 0.000 0.951 492 E HN 0.520 nan 8.360 nan 0.000 0.449 493 N N 3.188 121.938 118.700 0.084 0.000 2.735 493 N HA -0.263 4.533 4.740 0.094 0.000 0.248 493 N C -0.598 174.932 175.510 0.033 0.000 1.083 493 N CA 0.690 53.775 53.050 0.059 0.000 0.703 493 N CB -1.051 37.464 38.487 0.047 0.000 1.005 493 N HN 0.640 nan 8.380 nan 0.000 0.550 494 Q N -3.443 116.357 119.800 -0.001 0.000 2.481 494 Q HA -0.228 4.168 4.340 0.094 0.000 0.258 494 Q C -0.078 175.892 176.000 -0.051 0.000 0.961 494 Q CA 1.074 56.839 55.803 -0.064 0.000 1.121 494 Q CB -1.504 27.260 28.738 0.044 0.000 1.503 494 Q HN 0.545 nan 8.270 nan 0.000 0.544 495 V N 1.397 121.293 119.914 -0.030 0.000 2.655 495 V HA 0.097 4.273 4.120 0.094 0.000 0.300 495 V C 0.377 176.442 176.094 -0.047 0.000 1.044 495 V CA 0.081 62.367 62.300 -0.022 0.000 1.095 495 V CB 0.506 32.326 31.823 -0.005 0.000 0.952 495 V HN 0.173 nan 8.190 nan 0.000 0.485 496 I N 6.944 127.496 120.570 -0.030 0.000 2.377 496 I HA 0.549 4.775 4.170 0.094 0.000 0.293 496 I C 0.077 176.193 176.117 -0.001 0.000 0.987 496 I CA -0.461 60.820 61.300 -0.031 0.000 1.185 496 I CB 1.383 39.370 38.000 -0.022 0.000 1.341 496 I HN 0.627 nan 8.210 nan 0.000 0.455 497 K N 4.521 124.918 120.400 -0.005 0.000 2.371 497 K HA 0.612 4.989 4.320 0.094 0.000 0.251 497 K C -1.000 175.626 176.600 0.043 0.000 0.934 497 K CA -0.817 55.485 56.287 0.025 0.000 0.798 497 K CB 3.036 35.548 32.500 0.019 0.000 1.204 497 K HN 0.233 nan 8.250 nan 0.000 0.427 498 V N 2.189 122.154 119.914 0.086 0.000 2.583 498 V HA 0.205 4.381 4.120 0.094 0.000 0.287 498 V C 0.298 176.549 176.094 0.261 0.000 1.051 498 V CA -0.181 62.212 62.300 0.154 0.000 1.010 498 V CB 1.131 33.046 31.823 0.152 0.000 0.988 498 V HN 0.969 nan 8.190 nan 0.000 0.478 499 S N 1.657 117.506 115.700 0.249 0.000 2.671 499 S HA 0.589 5.116 4.470 0.094 0.000 0.299 499 S C -0.357 174.293 174.600 0.085 0.000 1.116 499 S CA -0.512 57.764 58.200 0.128 0.000 0.912 499 S CB 1.887 65.021 63.200 -0.111 0.000 1.130 499 S HN 0.723 nan 8.310 nan 0.000 0.501 500 D N -0.108 120.131 120.400 -0.268 0.000 2.911 500 D HA -0.143 4.554 4.640 0.094 0.000 0.227 500 D C -0.169 175.844 176.300 -0.478 0.000 1.164 500 D CA 1.298 55.111 54.000 -0.312 0.000 0.782 500 D CB -2.244 38.483 40.800 -0.122 0.000 1.094 500 D HN 0.619 nan 8.370 nan 0.000 0.425 501 F N -1.354 118.332 119.950 -0.438 0.000 2.608 501 F HA 0.393 4.968 4.527 0.080 0.000 0.380 501 F C 1.792 177.420 175.800 -0.287 0.000 1.083 501 F CA -0.146 57.395 58.000 -0.764 0.000 1.266 501 F CB 0.275 39.086 39.000 -0.316 0.000 1.076 501 F HN 0.054 nan 8.300 nan 0.000 0.574 502 G N 3.517 112.229 108.800 -0.148 0.000 2.189 502 G HA2 -0.319 3.697 3.960 0.094 0.000 0.267 502 G HA3 -0.319 3.697 3.960 0.094 0.000 0.267 502 G C 0.823 175.693 174.900 -0.050 0.000 0.975 502 G CA 0.390 45.463 45.100 -0.044 0.000 0.644 502 G HN 0.587 nan 8.290 nan 0.000 0.537 503 M N 1.175 120.780 119.600 0.008 0.000 2.319 503 M HA -0.015 4.522 4.480 0.094 0.000 0.265 503 M C 2.739 179.157 176.300 0.197 0.000 1.068 503 M CA 2.160 57.596 55.300 0.228 0.000 1.118 503 M CB -1.525 31.224 32.600 0.248 0.000 1.395 503 M HN 0.592 nan 8.290 nan 0.000 0.435 504 T N -2.272 112.289 114.554 0.012 0.000 3.051 504 T HA -0.067 4.340 4.350 0.094 0.000 0.269 504 T C 1.797 176.437 174.700 -0.100 0.000 1.127 504 T CA 0.643 62.731 62.100 -0.020 0.000 1.107 504 T CB -0.368 68.475 68.868 -0.041 0.000 0.898 504 T HN 0.383 nan 8.240 nan 0.000 0.517 505 R N 0.019 120.329 120.500 -0.316 0.000 2.152 505 R HA 0.049 4.446 4.340 0.094 0.000 0.232 505 R C 1.058 177.068 176.300 -0.483 0.000 1.117 505 R CA 1.242 57.031 56.100 -0.519 0.000 0.981 505 R CB -0.323 29.457 30.300 -0.866 0.000 0.870 505 R HN 0.503 nan 8.270 nan 0.000 0.451 506 F N -0.566 119.447 119.950 0.104 0.000 2.695 506 F HA 0.168 4.751 4.527 0.092 0.000 0.303 506 F C 0.578 176.484 175.800 0.176 0.000 1.091 506 F CA -0.524 57.538 58.000 0.104 0.000 1.300 506 F CB 0.205 39.220 39.000 0.026 0.000 1.071 506 F HN -0.327 nan 8.300 nan 0.000 0.578 507 V N 2.738 122.841 119.914 0.315 0.000 2.521 507 V HA -0.021 4.156 4.120 0.094 0.000 0.286 507 V C 1.289 177.497 176.094 0.190 0.000 1.034 507 V CA -0.067 62.394 62.300 0.269 0.000 1.045 507 V CB 1.451 33.330 31.823 0.094 0.000 0.974 507 V HN 0.226 nan 8.190 nan 0.000 0.480 508 L N 2.221 123.555 121.223 0.184 0.000 2.416 508 L HA 0.168 4.565 4.340 0.094 0.000 0.216 508 L C 1.014 177.961 176.870 0.128 0.000 1.098 508 L CA 0.814 55.739 54.840 0.142 0.000 0.840 508 L CB -0.355 41.780 42.059 0.127 0.000 0.981 508 L HN 0.764 nan 8.230 nan 0.000 0.462 509 D N 0.676 121.168 120.400 0.153 0.000 2.349 509 D HA -0.061 4.636 4.640 0.094 0.000 0.266 509 D C 0.745 177.139 176.300 0.157 0.000 1.293 509 D CA 0.333 54.427 54.000 0.158 0.000 0.926 509 D CB 0.831 41.778 40.800 0.246 0.000 1.090 509 D HN 0.006 nan 8.370 nan 0.000 0.502 510 D N 2.092 122.552 120.400 0.100 0.000 2.310 510 D HA -0.107 4.590 4.640 0.094 0.000 0.212 510 D C 1.496 177.844 176.300 0.080 0.000 0.965 510 D CA 0.676 54.730 54.000 0.090 0.000 0.879 510 D CB 0.389 41.222 40.800 0.056 0.000 0.921 510 D HN 0.421 nan 8.370 nan 0.000 0.510 511 Q N -0.849 118.971 119.800 0.034 0.000 2.172 511 Q HA -0.111 4.286 4.340 0.094 0.000 0.200 511 Q C 1.469 177.468 176.000 -0.003 0.000 0.964 511 Q CA 0.905 56.687 55.803 -0.035 0.000 0.855 511 Q CB -0.249 28.400 28.738 -0.149 0.000 0.918 511 Q HN 0.492 nan 8.270 nan 0.000 0.444 512 Y N 0.744 121.112 120.300 0.112 0.000 2.231 512 Y HA -0.118 4.491 4.550 0.097 0.000 0.294 512 Y C 2.732 178.791 175.900 0.265 0.000 1.120 512 Y CA 1.660 59.839 58.100 0.132 0.000 1.141 512 Y CB -0.531 37.948 38.460 0.032 0.000 1.022 512 Y HN 0.256 nan 8.280 nan 0.000 0.523 513 T N -3.223 111.558 114.554 0.379 0.000 2.851 513 T HA -0.030 4.376 4.350 0.094 0.000 0.262 513 T C 1.295 176.211 174.700 0.361 0.000 1.043 513 T CA 0.587 62.891 62.100 0.340 0.000 1.140 513 T CB -0.724 68.262 68.868 0.196 0.000 0.872 513 T HN 0.100 nan 8.240 nan 0.000 0.446 514 S N 1.839 117.660 115.700 0.201 0.000 2.531 514 S HA 0.262 4.789 4.470 0.094 0.000 0.279 514 S C 1.632 176.057 174.600 -0.292 0.000 1.305 514 S CA -0.017 58.189 58.200 0.009 0.000 1.058 514 S CB 0.648 63.843 63.200 -0.008 0.000 0.899 514 S HN 0.603 nan 8.310 nan 0.000 0.493 515 S N 3.137 118.432 115.700 -0.676 0.000 2.465 515 S HA -0.139 4.388 4.470 0.094 0.000 0.241 515 S C 1.577 175.736 174.600 -0.734 0.000 1.000 515 S CA 1.563 58.918 58.200 -1.409 0.000 0.964 515 S CB -0.918 61.804 63.200 -0.795 0.000 0.763 515 S HN 0.945 nan 8.310 nan 0.000 0.512 516 T N -2.131 112.205 114.554 -0.362 0.000 3.040 516 T HA 0.392 4.799 4.350 0.094 0.000 0.250 516 T C 0.983 175.620 174.700 -0.105 0.000 1.058 516 T CA 0.154 62.137 62.100 -0.196 0.000 0.988 516 T CB -0.299 68.484 68.868 -0.141 0.000 0.993 516 T HN 0.435 nan 8.240 nan 0.000 0.519 517 G N 1.555 110.317 108.800 -0.064 0.000 2.544 517 G HA2 0.341 4.358 3.960 0.094 0.000 0.242 517 G HA3 0.341 4.358 3.960 0.094 0.000 0.242 517 G C 1.118 176.035 174.900 0.028 0.000 1.247 517 G CA 0.168 45.272 45.100 0.007 0.000 0.840 517 G HN 0.373 nan 8.290 nan 0.000 0.578 518 T N -1.137 113.405 114.554 -0.020 0.000 2.962 518 T HA -0.021 4.386 4.350 0.094 0.000 0.270 518 T C 1.563 176.237 174.700 -0.045 0.000 1.088 518 T CA 1.073 63.153 62.100 -0.034 0.000 1.127 518 T CB 0.014 68.848 68.868 -0.057 0.000 0.883 518 T HN 0.496 nan 8.240 nan 0.000 0.493 519 K N 0.001 120.338 120.400 -0.105 0.000 2.372 519 K HA 0.301 4.678 4.320 0.094 0.000 0.200 519 K C -0.186 176.430 176.600 0.027 0.000 1.022 519 K CA -0.559 55.594 56.287 -0.224 0.000 1.125 519 K CB 0.111 32.088 32.500 -0.872 0.000 0.855 519 K HN 0.396 nan 8.250 nan 0.000 0.524 520 F N 4.324 124.282 119.950 0.013 0.000 2.538 520 F HA 0.048 4.633 4.527 0.096 0.000 0.371 520 F C -1.668 174.242 175.800 0.183 0.000 1.087 520 F CA -2.126 55.949 58.000 0.126 0.000 1.250 520 F CB 0.715 39.768 39.000 0.089 0.000 1.110 520 F HN -0.041 nan 8.300 nan 0.000 0.570 521 P HA -0.045 nan 4.420 nan 0.000 0.231 521 P C 0.904 178.240 177.300 0.060 0.000 1.756 521 P CA 0.425 63.524 63.100 -0.001 0.000 0.990 521 P CB 0.467 32.144 31.700 -0.039 0.000 1.973 522 V N 2.498 122.507 119.914 0.158 0.000 2.469 522 V HA -0.268 3.908 4.120 0.094 0.000 0.251 522 V C 2.173 178.332 176.094 0.107 0.000 1.064 522 V CA 1.932 64.353 62.300 0.201 0.000 1.066 522 V CB -0.610 31.252 31.823 0.064 0.000 0.667 522 V HN 0.262 nan 8.190 nan 0.000 0.461 523 K N -1.153 119.270 120.400 0.038 0.000 2.280 523 K HA -0.126 4.250 4.320 0.094 0.000 0.202 523 K C 1.536 178.017 176.600 -0.198 0.000 1.047 523 K CA 1.545 57.696 56.287 -0.227 0.000 0.942 523 K CB -0.116 32.009 32.500 -0.624 0.000 0.739 523 K HN 0.638 nan 8.250 nan 0.000 0.457 524 W N 0.161 121.596 121.300 0.225 0.000 3.008 524 W HA 0.337 5.056 4.660 0.098 0.000 0.355 524 W C 0.013 176.724 176.519 0.320 0.000 1.095 524 W CA -0.666 56.866 57.345 0.311 0.000 1.738 524 W CB 0.342 29.933 29.460 0.219 0.000 1.091 524 W HN -0.133 nan 8.180 nan 0.000 0.574 525 A N 1.700 124.733 122.820 0.355 0.000 2.328 525 A HA 0.426 4.803 4.320 0.094 0.000 0.284 525 A C 0.766 178.118 177.584 -0.387 0.000 1.160 525 A CA -0.145 51.978 52.037 0.143 0.000 0.818 525 A CB 0.366 19.558 19.000 0.321 0.000 1.087 525 A HN 0.078 nan 8.150 nan 0.000 0.504 526 S N 2.939 118.211 115.700 -0.713 0.000 2.584 526 S HA 0.251 4.777 4.470 0.094 0.000 0.270 526 S C -1.849 171.967 174.600 -1.306 0.000 1.346 526 S CA -0.580 56.783 58.200 -1.395 0.000 1.018 526 S CB 0.309 63.141 63.200 -0.613 0.000 0.899 526 S HN 0.458 nan 8.310 nan 0.000 0.542 527 P HA -0.173 nan 4.420 nan 0.000 0.216 527 P C 1.636 178.259 177.300 -1.129 0.000 1.150 527 P CA 1.435 63.581 63.100 -1.590 0.000 0.837 527 P CB -0.090 31.169 31.700 -0.736 0.000 0.786 528 E N -0.202 119.644 120.200 -0.589 0.000 2.274 528 E HA -0.076 4.331 4.350 0.094 0.000 0.194 528 E C 1.784 178.214 176.600 -0.283 0.000 0.996 528 E CA 1.042 57.303 56.400 -0.232 0.000 0.840 528 E CB -1.245 28.393 29.700 -0.104 0.000 0.772 528 E HN 0.095 nan 8.360 nan 0.000 0.491 529 V N 1.558 121.194 119.914 -0.464 0.000 2.255 529 V HA -0.190 3.987 4.120 0.094 0.000 0.243 529 V C 2.457 178.391 176.094 -0.267 0.000 1.038 529 V CA 2.051 64.094 62.300 -0.428 0.000 1.008 529 V CB -0.905 30.649 31.823 -0.447 0.000 0.645 529 V HN 0.430 nan 8.190 nan 0.000 0.449 530 F N -0.216 119.621 119.950 -0.187 0.000 2.451 530 F HA -0.018 4.565 4.527 0.094 0.000 0.299 530 F C 2.073 177.645 175.800 -0.380 0.000 1.101 530 F CA 1.074 58.943 58.000 -0.218 0.000 1.436 530 F CB -0.550 38.397 39.000 -0.089 0.000 1.074 530 F HN 0.050 nan 8.300 nan 0.000 0.553 531 S N -0.306 115.223 115.700 -0.285 0.000 2.468 531 S HA 0.201 4.727 4.470 0.094 0.000 0.226 531 S C 0.814 174.825 174.600 -0.981 0.000 1.051 531 S CA 0.376 58.156 58.200 -0.701 0.000 0.943 531 S CB -0.164 62.367 63.200 -1.113 0.000 0.810 531 S HN 0.481 nan 8.310 nan 0.000 0.509 532 F N 0.363 120.232 119.950 -0.135 0.000 2.915 532 F HA 0.322 4.905 4.527 0.094 0.000 0.347 532 F C 0.748 176.487 175.800 -0.101 0.000 1.104 532 F CA -0.377 57.559 58.000 -0.107 0.000 1.126 532 F CB 0.259 39.198 39.000 -0.103 0.000 1.145 532 F HN -0.166 nan 8.300 nan 0.000 0.541 533 S N 1.213 116.891 115.700 -0.038 0.000 3.641 533 S HA -0.287 4.240 4.470 0.094 0.000 0.346 533 S C 0.492 175.083 174.600 -0.014 0.000 1.074 533 S CA 0.420 58.600 58.200 -0.034 0.000 1.026 533 S CB -1.339 61.939 63.200 0.130 0.000 0.908 533 S HN 0.529 nan 8.310 nan 0.000 0.479 534 R N 1.124 121.556 120.500 -0.112 0.000 2.593 534 R HA 0.374 4.770 4.340 0.094 0.000 0.282 534 R C -0.733 175.503 176.300 -0.106 0.000 1.300 534 R CA -0.283 55.796 56.100 -0.034 0.000 1.221 534 R CB 0.148 30.441 30.300 -0.012 0.000 1.157 534 R HN 0.275 nan 8.270 nan 0.000 0.555 535 Y N 1.291 121.634 120.300 0.073 0.000 2.301 535 Y HA 0.313 4.920 4.550 0.095 0.000 0.325 535 Y C 0.754 176.702 175.900 0.079 0.000 1.203 535 Y CA 0.327 58.480 58.100 0.088 0.000 1.255 535 Y CB 1.752 40.275 38.460 0.104 0.000 1.232 535 Y HN 0.629 nan 8.280 nan 0.000 0.501 536 S N -1.336 114.515 115.700 0.251 0.000 2.636 536 S HA 0.247 4.773 4.470 0.094 0.000 0.268 536 S C 0.101 174.826 174.600 0.208 0.000 1.159 536 S CA -0.722 57.586 58.200 0.181 0.000 0.815 536 S CB 1.051 64.317 63.200 0.111 0.000 1.130 536 S HN 0.409 nan 8.310 nan 0.000 0.471 537 S N 0.757 116.565 115.700 0.179 0.000 2.419 537 S HA -0.059 4.467 4.470 0.094 0.000 0.235 537 S C 1.570 176.263 174.600 0.156 0.000 1.019 537 S CA 1.025 59.365 58.200 0.233 0.000 0.982 537 S CB -0.362 62.962 63.200 0.206 0.000 0.789 537 S HN 0.558 nan 8.310 nan 0.000 0.490 538 K N 1.505 121.957 120.400 0.086 0.000 2.217 538 K HA 0.067 4.444 4.320 0.094 0.000 0.202 538 K C 2.369 179.047 176.600 0.129 0.000 1.051 538 K CA 1.107 57.419 56.287 0.042 0.000 0.952 538 K CB -0.604 31.917 32.500 0.036 0.000 0.736 538 K HN 0.557 nan 8.250 nan 0.000 0.453 539 S N 0.887 116.687 115.700 0.166 0.000 2.414 539 S HA -0.078 4.448 4.470 0.094 0.000 0.227 539 S C 1.456 176.255 174.600 0.330 0.000 1.022 539 S CA 0.788 59.108 58.200 0.201 0.000 0.958 539 S CB -0.066 63.193 63.200 0.097 0.000 0.797 539 S HN 0.082 nan 8.310 nan 0.000 0.493 540 D N 1.689 122.308 120.400 0.364 0.000 2.178 540 D HA -0.011 4.685 4.640 0.094 0.000 0.201 540 D C 2.034 178.657 176.300 0.539 0.000 0.980 540 D CA 0.735 55.029 54.000 0.490 0.000 0.842 540 D CB -0.427 40.725 40.800 0.587 0.000 0.948 540 D HN 0.314 nan 8.370 nan 0.000 0.472 541 V N 0.743 120.781 119.914 0.207 0.000 2.343 541 V HA -0.204 3.972 4.120 0.094 0.000 0.247 541 V C 2.185 178.460 176.094 0.302 0.000 1.051 541 V CA 1.281 63.557 62.300 -0.041 0.000 1.036 541 V CB -0.454 31.163 31.823 -0.344 0.000 0.654 541 V HN 0.397 nan 8.190 nan 0.000 0.451 542 W N 1.248 122.673 121.300 0.208 0.000 2.317 542 W HA -0.238 4.478 4.660 0.093 0.000 0.318 542 W C 2.587 179.381 176.519 0.458 0.000 1.227 542 W CA 2.348 59.901 57.345 0.346 0.000 1.269 542 W CB -0.684 28.942 29.460 0.276 0.000 1.155 542 W HN 0.344 nan 8.180 nan 0.000 0.484 543 S N 0.754 116.916 115.700 0.769 0.000 2.370 543 S HA -0.267 4.260 4.470 0.094 0.000 0.226 543 S C 1.577 176.540 174.600 0.605 0.000 1.033 543 S CA 1.763 60.383 58.200 0.700 0.000 1.011 543 S CB -1.196 62.335 63.200 0.551 0.000 0.852 543 S HN 0.337 nan 8.310 nan 0.000 0.457 544 F N 2.653 122.852 119.950 0.416 0.000 2.161 544 F HA -0.032 4.551 4.527 0.093 0.000 0.300 544 F C 2.258 178.220 175.800 0.269 0.000 1.089 544 F CA 1.172 59.384 58.000 0.352 0.000 1.282 544 F CB -1.011 38.267 39.000 0.464 0.000 1.010 544 F HN 0.205 nan 8.300 nan 0.000 0.485 545 G N -0.028 108.840 108.800 0.114 0.000 2.440 545 G HA2 -0.224 3.793 3.960 0.094 0.000 0.218 545 G HA3 -0.224 3.793 3.960 0.094 0.000 0.218 545 G C 1.735 176.809 174.900 0.291 0.000 1.154 545 G CA 1.294 46.296 45.100 -0.163 0.000 0.767 545 G HN 0.345 nan 8.290 nan 0.000 0.552 546 V N 0.922 121.180 119.914 0.573 0.000 2.358 546 V HA -0.117 4.060 4.120 0.094 0.000 0.246 546 V C 2.673 179.038 176.094 0.452 0.000 1.047 546 V CA 1.578 64.161 62.300 0.472 0.000 1.035 546 V CB -0.512 31.466 31.823 0.258 0.000 0.658 546 V HN 0.403 nan 8.190 nan 0.000 0.452 547 L N -0.826 120.638 121.223 0.402 0.000 2.042 547 L HA -0.241 4.156 4.340 0.094 0.000 0.210 547 L C 2.449 179.386 176.870 0.110 0.000 1.076 547 L CA 1.890 56.896 54.840 0.277 0.000 0.749 547 L CB -0.184 41.988 42.059 0.190 0.000 0.893 547 L HN 0.257 nan 8.230 nan 0.000 0.432 548 M N -1.757 117.800 119.600 -0.072 0.000 2.108 548 M HA -0.287 4.250 4.480 0.094 0.000 0.261 548 M C 2.083 178.538 176.300 0.258 0.000 1.066 548 M CA 2.391 57.682 55.300 -0.015 0.000 1.107 548 M CB -0.649 31.843 32.600 -0.179 0.000 1.356 548 M HN 0.493 nan 8.290 nan 0.000 0.406 549 W N 1.664 123.050 121.300 0.144 0.000 2.335 549 W HA -0.218 4.498 4.660 0.093 0.000 0.311 549 W C 2.094 178.695 176.519 0.137 0.000 1.213 549 W CA 1.930 59.388 57.345 0.187 0.000 1.274 549 W CB -0.129 29.467 29.460 0.226 0.000 1.148 549 W HN 0.209 nan 8.180 nan 0.000 0.498 550 E N -0.475 119.976 120.200 0.418 0.000 2.058 550 E HA -0.272 4.135 4.350 0.094 0.000 0.194 550 E C 2.059 178.660 176.600 0.001 0.000 0.997 550 E CA 2.038 58.581 56.400 0.239 0.000 0.801 550 E CB -0.700 29.206 29.700 0.342 0.000 0.746 550 E HN 0.180 nan 8.360 nan 0.000 0.450 551 V N 0.673 120.572 119.914 -0.025 0.000 2.237 551 V HA -0.246 3.931 4.120 0.094 0.000 0.245 551 V C 2.002 177.899 176.094 -0.329 0.000 1.046 551 V CA 1.822 63.993 62.300 -0.216 0.000 1.007 551 V CB -0.554 31.101 31.823 -0.280 0.000 0.638 551 V HN 0.199 nan 8.190 nan 0.000 0.445 552 F N 0.397 120.227 119.950 -0.201 0.000 2.365 552 F HA -0.094 4.491 4.527 0.096 0.000 0.300 552 F C 2.415 178.032 175.800 -0.306 0.000 1.090 552 F CA 1.333 59.200 58.000 -0.222 0.000 1.408 552 F CB -0.274 38.615 39.000 -0.185 0.000 1.060 552 F HN 0.052 nan 8.300 nan 0.000 0.534 553 S N -0.795 114.719 115.700 -0.311 0.000 2.593 553 S HA -0.034 4.493 4.470 0.094 0.000 0.217 553 S C 0.403 174.866 174.600 -0.228 0.000 0.966 553 S CA 0.094 58.028 58.200 -0.444 0.000 0.914 553 S CB -0.461 62.150 63.200 -0.983 0.000 0.776 553 S HN 0.376 nan 8.310 nan 0.000 0.523 554 E N -0.123 119.980 120.200 -0.161 0.000 2.389 554 E HA -0.205 4.202 4.350 0.094 0.000 0.243 554 E C 0.640 177.225 176.600 -0.025 0.000 1.154 554 E CA 0.183 56.542 56.400 -0.068 0.000 0.723 554 E CB -1.929 27.790 29.700 0.032 0.000 1.261 554 E HN 0.647 nan 8.360 nan 0.000 0.390 555 G N -0.017 108.767 108.800 -0.027 0.000 2.132 555 G HA2 -0.340 3.676 3.960 0.094 0.000 0.234 555 G HA3 -0.340 3.676 3.960 0.094 0.000 0.234 555 G C 0.224 175.176 174.900 0.087 0.000 0.989 555 G CA 0.320 45.452 45.100 0.054 0.000 0.676 555 G HN 0.228 nan 8.290 nan 0.000 0.522 556 K N -0.182 120.242 120.400 0.041 0.000 2.380 556 K HA 0.353 4.729 4.320 0.094 0.000 0.267 556 K C 0.862 177.650 176.600 0.313 0.000 0.990 556 K CA -0.067 56.296 56.287 0.127 0.000 0.946 556 K CB 0.727 33.248 32.500 0.035 0.000 0.937 556 K HN 0.305 nan 8.250 nan 0.000 0.491 557 I N 5.131 125.865 120.570 0.273 0.000 2.396 557 I HA 0.085 4.312 4.170 0.094 0.000 0.289 557 I C -1.807 174.404 176.117 0.158 0.000 1.056 557 I CA -2.190 59.246 61.300 0.226 0.000 1.365 557 I CB 0.663 38.752 38.000 0.148 0.000 1.407 557 I HN 0.328 nan 8.210 nan 0.000 0.509 558 P HA -0.045 nan 4.420 nan 0.000 0.267 558 P C -0.915 176.108 177.300 -0.463 0.000 1.200 558 P CA 0.134 62.805 63.100 -0.716 0.000 0.772 558 P CB 0.111 31.247 31.700 -0.940 0.000 0.855 559 Y N -0.361 119.707 120.300 -0.387 0.000 3.018 559 Y HA -0.218 4.388 4.550 0.094 0.000 0.181 559 Y C 0.909 176.725 175.900 -0.141 0.000 1.542 559 Y CA 0.538 58.496 58.100 -0.236 0.000 0.975 559 Y CB -2.949 35.349 38.460 -0.270 0.000 1.379 559 Y HN 0.521 nan 8.280 nan 0.000 0.423 560 E N -0.178 120.029 120.200 0.012 0.000 2.186 560 E HA -0.440 3.967 4.350 0.094 0.000 0.219 560 E C 0.785 177.400 176.600 0.025 0.000 1.380 560 E CA 1.013 57.433 56.400 0.034 0.000 0.712 560 E CB -0.711 29.005 29.700 0.026 0.000 1.120 560 E HN 0.676 nan 8.360 nan 0.000 0.354 561 N N -0.180 118.538 118.700 0.030 0.000 2.681 561 N HA -0.241 4.556 4.740 0.094 0.000 0.250 561 N C -0.355 175.154 175.510 -0.002 0.000 1.133 561 N CA 1.373 54.438 53.050 0.024 0.000 0.732 561 N CB -0.512 37.996 38.487 0.036 0.000 1.107 561 N HN 0.355 nan 8.380 nan 0.000 0.559 562 R N 0.155 120.644 120.500 -0.019 0.000 2.817 562 R HA 0.068 4.465 4.340 0.094 0.000 0.264 562 R C 0.827 177.079 176.300 -0.079 0.000 1.009 562 R CA 0.780 56.842 56.100 -0.064 0.000 1.133 562 R CB 0.233 30.470 30.300 -0.106 0.000 1.013 562 R HN 0.465 nan 8.270 nan 0.000 0.453 563 S N 1.410 117.054 115.700 -0.093 0.000 2.576 563 S HA -0.002 4.524 4.470 0.094 0.000 0.272 563 S C 0.865 175.385 174.600 -0.132 0.000 1.352 563 S CA -0.715 57.429 58.200 -0.092 0.000 1.021 563 S CB 0.785 63.932 63.200 -0.089 0.000 0.887 563 S HN 0.547 nan 8.310 nan 0.000 0.542 564 N N 2.060 120.694 118.700 -0.110 0.000 2.060 564 N HA -0.171 4.626 4.740 0.094 0.000 0.195 564 N C 2.112 177.487 175.510 -0.226 0.000 1.028 564 N CA 2.027 54.993 53.050 -0.139 0.000 0.861 564 N CB -1.079 37.365 38.487 -0.071 0.000 1.029 564 N HN 0.880 nan 8.380 nan 0.000 0.428 565 S N 0.285 115.869 115.700 -0.193 0.000 2.382 565 S HA -0.069 4.458 4.470 0.094 0.000 0.228 565 S C 1.744 176.196 174.600 -0.247 0.000 1.027 565 S CA 0.913 58.981 58.200 -0.219 0.000 0.991 565 S CB -0.394 62.711 63.200 -0.159 0.000 0.823 565 S HN 0.348 nan 8.310 nan 0.000 0.469 566 E N 0.822 120.891 120.200 -0.219 0.000 2.106 566 E HA -0.059 4.347 4.350 0.094 0.000 0.192 566 E C 2.163 178.577 176.600 -0.310 0.000 0.984 566 E CA 1.210 57.472 56.400 -0.230 0.000 0.806 566 E CB -0.329 29.256 29.700 -0.191 0.000 0.750 566 E HN 0.414 nan 8.360 nan 0.000 0.458 567 V N 0.921 120.613 119.914 -0.370 0.000 2.295 567 V HA -0.236 3.941 4.120 0.094 0.000 0.246 567 V C 2.386 178.152 176.094 -0.546 0.000 1.049 567 V CA 1.281 63.265 62.300 -0.525 0.000 1.024 567 V CB -0.431 31.030 31.823 -0.603 0.000 0.648 567 V HN 0.127 nan 8.190 nan 0.000 0.447 568 V N 0.082 119.606 119.914 -0.651 0.000 2.282 568 V HA -0.364 3.813 4.120 0.094 0.000 0.249 568 V C 2.481 178.296 176.094 -0.465 0.000 1.057 568 V CA 2.595 64.328 62.300 -0.944 0.000 1.032 568 V CB -0.588 30.682 31.823 -0.923 0.000 0.645 568 V HN 0.700 nan 8.190 nan 0.000 0.447 569 E N -0.241 119.766 120.200 -0.321 0.000 2.051 569 E HA -0.249 4.157 4.350 0.094 0.000 0.192 569 E C 1.927 178.446 176.600 -0.135 0.000 0.991 569 E CA 1.547 57.835 56.400 -0.188 0.000 0.799 569 E CB -0.120 29.478 29.700 -0.170 0.000 0.748 569 E HN 0.609 nan 8.360 nan 0.000 0.449 570 D N 0.652 120.938 120.400 -0.190 0.000 2.103 570 D HA -0.196 4.501 4.640 0.094 0.000 0.190 570 D C 1.986 178.312 176.300 0.044 0.000 0.997 570 D CA 1.166 55.090 54.000 -0.127 0.000 0.833 570 D CB -0.215 40.410 40.800 -0.292 0.000 0.961 570 D HN 0.258 nan 8.370 nan 0.000 0.447 571 I N 0.932 121.510 120.570 0.014 0.000 2.252 571 I HA -0.166 4.061 4.170 0.094 0.000 0.245 571 I C 2.407 178.628 176.117 0.173 0.000 1.102 571 I CA 0.874 62.273 61.300 0.164 0.000 1.385 571 I CB -1.240 36.904 38.000 0.240 0.000 1.064 571 I HN -0.116 nan 8.210 nan 0.000 0.414 572 S N -0.044 115.739 115.700 0.138 0.000 2.400 572 S HA -0.191 4.336 4.470 0.094 0.000 0.232 572 S C 2.010 176.659 174.600 0.080 0.000 1.025 572 S CA 1.933 60.205 58.200 0.120 0.000 0.993 572 S CB -0.335 62.910 63.200 0.075 0.000 0.808 572 S HN 0.486 nan 8.310 nan 0.000 0.478 573 T N -0.668 113.926 114.554 0.067 0.000 3.081 573 T HA 0.346 4.753 4.350 0.094 0.000 0.250 573 T C 1.162 175.914 174.700 0.086 0.000 1.100 573 T CA 1.054 63.191 62.100 0.062 0.000 1.038 573 T CB -0.136 68.757 68.868 0.041 0.000 0.962 573 T HN 0.592 nan 8.240 nan 0.000 0.516 574 G N 0.608 109.478 108.800 0.116 0.000 2.192 574 G HA2 -0.158 3.859 3.960 0.094 0.000 0.193 574 G HA3 -0.158 3.859 3.960 0.094 0.000 0.193 574 G C 0.015 174.978 174.900 0.106 0.000 0.999 574 G CA -0.230 44.935 45.100 0.108 0.000 0.659 574 G HN 0.526 nan 8.290 nan 0.000 0.503 575 F N 3.088 123.036 119.950 -0.005 0.000 2.563 575 F HA 0.611 5.194 4.527 0.094 0.000 0.363 575 F C 0.677 176.433 175.800 -0.072 0.000 1.123 575 F CA 0.041 58.016 58.000 -0.043 0.000 1.307 575 F CB 0.549 39.531 39.000 -0.031 0.000 1.115 575 F HN 0.061 nan 8.300 nan 0.000 0.592 576 R N 5.795 125.766 120.500 -0.881 0.000 2.771 576 R HA 0.404 4.801 4.340 0.094 0.000 0.274 576 R C -1.188 174.471 176.300 -1.069 0.000 0.987 576 R CA -1.214 54.444 56.100 -0.737 0.000 0.908 576 R CB 1.565 31.621 30.300 -0.407 0.000 1.213 576 R HN 0.729 nan 8.270 nan 0.000 0.468 577 L N 2.397 123.098 121.223 -0.870 0.000 2.525 577 L HA 0.029 4.425 4.340 0.094 0.000 0.278 577 L C 0.184 176.932 176.870 -0.203 0.000 1.218 577 L CA 0.487 54.905 54.840 -0.703 0.000 0.878 577 L CB -0.149 41.142 42.059 -1.279 0.000 1.127 577 L HN 0.373 nan 8.230 nan 0.000 0.492 578 Y N 2.233 122.548 120.300 0.026 0.000 2.299 578 Y HA 0.082 4.688 4.550 0.094 0.000 0.335 578 Y C 0.734 176.693 175.900 0.098 0.000 1.287 578 Y CA -0.200 57.951 58.100 0.086 0.000 1.424 578 Y CB 0.459 38.941 38.460 0.037 0.000 1.326 578 Y HN 0.442 nan 8.280 nan 0.000 0.567 579 K N 3.396 123.616 120.400 -0.300 0.000 2.379 579 K HA 0.188 4.565 4.320 0.094 0.000 0.284 579 K C -2.554 173.920 176.600 -0.210 0.000 1.044 579 K CA -1.552 54.347 56.287 -0.647 0.000 0.974 579 K CB 0.220 32.010 32.500 -1.184 0.000 0.962 579 K HN 0.302 nan 8.250 nan 0.000 0.474 580 P HA 0.042 nan 4.420 nan 0.000 0.272 580 P C 0.066 177.270 177.300 -0.160 0.000 1.223 580 P CA -0.334 62.627 63.100 -0.231 0.000 0.784 580 P CB 0.829 32.314 31.700 -0.359 0.000 0.923 581 R N 2.065 122.498 120.500 -0.112 0.000 2.096 581 R HA -0.141 4.255 4.340 0.094 0.000 0.240 581 R C 1.514 177.789 176.300 -0.042 0.000 1.139 581 R CA 1.658 57.715 56.100 -0.072 0.000 0.952 581 R CB -0.679 29.593 30.300 -0.048 0.000 0.854 581 R HN 0.423 nan 8.270 nan 0.000 0.436 582 L N 0.695 121.923 121.223 0.008 0.000 2.552 582 L HA 0.135 4.532 4.340 0.094 0.000 0.227 582 L C 0.725 177.671 176.870 0.128 0.000 1.146 582 L CA -0.011 54.893 54.840 0.107 0.000 0.858 582 L CB -0.035 42.127 42.059 0.172 0.000 0.969 582 L HN 0.199 nan 8.230 nan 0.000 0.451 583 A N 0.280 123.043 122.820 -0.095 0.000 2.362 583 A HA 0.409 4.786 4.320 0.094 0.000 0.276 583 A C 0.675 178.108 177.584 -0.252 0.000 1.153 583 A CA -0.347 51.401 52.037 -0.481 0.000 0.813 583 A CB 0.279 18.919 19.000 -0.600 0.000 1.081 583 A HN 0.291 nan 8.150 nan 0.000 0.507 584 S N 2.346 117.920 115.700 -0.211 0.000 2.600 584 S HA 0.152 4.679 4.470 0.094 0.000 0.265 584 S C 1.221 175.796 174.600 -0.041 0.000 1.325 584 S CA 0.418 58.573 58.200 -0.075 0.000 1.002 584 S CB 0.288 63.481 63.200 -0.011 0.000 0.921 584 S HN 0.672 nan 8.310 nan 0.000 0.554 585 T N 0.990 115.553 114.554 0.014 0.000 2.653 585 T HA -0.219 4.187 4.350 0.094 0.000 0.268 585 T C 1.570 176.315 174.700 0.075 0.000 1.035 585 T CA 2.414 64.550 62.100 0.061 0.000 1.154 585 T CB -0.886 68.018 68.868 0.060 0.000 0.862 585 T HN 0.889 nan 8.240 nan 0.000 0.441 586 H N 0.586 119.645 119.070 -0.018 0.000 2.293 586 H HA -0.023 4.589 4.556 0.094 0.000 0.300 586 H C 2.132 177.428 175.328 -0.054 0.000 1.082 586 H CA 1.559 57.592 56.048 -0.025 0.000 1.308 586 H CB -0.609 29.141 29.762 -0.020 0.000 1.375 586 H HN 0.119 nan 8.280 nan 0.000 0.495 587 V N 0.189 120.042 119.914 -0.102 0.000 2.332 587 V HA -0.303 3.874 4.120 0.094 0.000 0.248 587 V C 2.168 178.122 176.094 -0.234 0.000 1.055 587 V CA 2.139 64.296 62.300 -0.238 0.000 1.038 587 V CB -0.867 30.686 31.823 -0.449 0.000 0.651 587 V HN 0.512 nan 8.190 nan 0.000 0.450 588 Y N 1.973 122.095 120.300 -0.297 0.000 2.224 588 Y HA -0.292 4.314 4.550 0.094 0.000 0.289 588 Y C 2.632 178.367 175.900 -0.275 0.000 1.146 588 Y CA 2.006 59.954 58.100 -0.254 0.000 1.182 588 Y CB -0.483 37.884 38.460 -0.156 0.000 0.983 588 Y HN 0.577 nan 8.280 nan 0.000 0.524 589 Q N -0.302 119.321 119.800 -0.295 0.000 2.167 589 Q HA -0.107 4.290 4.340 0.094 0.000 0.202 589 Q C 1.930 177.738 176.000 -0.321 0.000 0.970 589 Q CA 2.191 57.770 55.803 -0.374 0.000 0.855 589 Q CB -1.019 27.595 28.738 -0.207 0.000 0.911 589 Q HN 0.555 nan 8.270 nan 0.000 0.438 590 I N 0.168 120.557 120.570 -0.301 0.000 2.179 590 I HA -0.273 3.954 4.170 0.094 0.000 0.242 590 I C 2.437 178.330 176.117 -0.373 0.000 1.088 590 I CA 1.490 62.651 61.300 -0.231 0.000 1.357 590 I CB -0.331 37.541 38.000 -0.213 0.000 1.051 590 I HN 0.282 nan 8.210 nan 0.000 0.409 591 M N 0.182 119.450 119.600 -0.553 0.000 2.080 591 M HA -0.241 4.295 4.480 0.094 0.000 0.260 591 M C 2.064 177.511 176.300 -1.423 0.000 1.068 591 M CA 1.839 56.540 55.300 -0.999 0.000 1.109 591 M CB -0.656 31.398 32.600 -0.910 0.000 1.342 591 M HN 0.283 nan 8.290 nan 0.000 0.405 592 N N -0.603 117.468 118.700 -1.049 0.000 2.223 592 N HA -0.154 4.642 4.740 0.094 0.000 0.185 592 N C 1.546 176.701 175.510 -0.590 0.000 1.016 592 N CA 1.105 53.688 53.050 -0.777 0.000 0.863 592 N CB -0.391 37.670 38.487 -0.710 0.000 0.983 592 N HN 0.485 nan 8.380 nan 0.000 0.429 593 H N 0.008 118.819 119.070 -0.432 0.000 2.423 593 H HA 0.025 4.638 4.556 0.094 0.000 0.297 593 H C 2.109 177.271 175.328 -0.277 0.000 1.075 593 H CA 0.671 56.550 56.048 -0.283 0.000 1.342 593 H CB -0.227 29.395 29.762 -0.234 0.000 1.395 593 H HN 0.269 nan 8.280 nan 0.000 0.530 594 C N -0.146 118.946 119.300 -0.348 0.000 2.432 594 C HA -0.120 4.397 4.460 0.094 0.000 0.282 594 C C 1.562 176.384 174.990 -0.281 0.000 1.388 594 C CA 0.076 58.891 59.018 -0.337 0.000 1.777 594 C CB -1.042 26.405 27.740 -0.489 0.000 1.882 594 C HN 0.623 nan 8.230 nan 0.000 0.520 595 W N 1.245 122.286 121.300 -0.432 0.000 3.151 595 W HA 0.305 5.022 4.660 0.094 0.000 0.424 595 W C 0.399 176.787 176.519 -0.219 0.000 1.012 595 W CA -0.986 55.866 57.345 -0.822 0.000 2.018 595 W CB -0.813 27.992 29.460 -1.091 0.000 1.087 595 W HN 0.186 nan 8.180 nan 0.000 0.740 596 K N 1.154 121.648 120.400 0.157 0.000 2.448 596 K HA -0.066 4.310 4.320 0.094 0.000 0.278 596 K C 1.266 178.076 176.600 0.351 0.000 1.009 596 K CA 0.165 56.569 56.287 0.195 0.000 0.995 596 K CB 1.342 33.913 32.500 0.118 0.000 0.917 596 K HN 0.221 nan 8.250 nan 0.000 0.481 597 E N 3.280 123.637 120.200 0.263 0.000 2.049 597 E HA -0.199 4.208 4.350 0.094 0.000 0.198 597 E C -0.193 176.479 176.600 0.120 0.000 1.007 597 E CA 1.322 57.845 56.400 0.206 0.000 0.809 597 E CB 0.285 30.058 29.700 0.121 0.000 0.749 597 E HN 0.322 nan 8.360 nan 0.000 0.450 598 R N 0.853 121.409 120.500 0.093 0.000 2.340 598 R HA 0.085 4.482 4.340 0.094 0.000 0.300 598 R C -1.715 174.628 176.300 0.072 0.000 1.069 598 R CA -1.362 54.770 56.100 0.054 0.000 0.984 598 R CB 0.763 31.083 30.300 0.034 0.000 1.003 598 R HN 0.245 nan 8.270 nan 0.000 0.459 599 P HA -0.219 nan 4.420 nan 0.000 0.218 599 P C 0.513 177.835 177.300 0.038 0.000 1.148 599 P CA 1.384 64.518 63.100 0.057 0.000 0.822 599 P CB 0.236 31.954 31.700 0.031 0.000 0.784 600 E N -0.057 120.157 120.200 0.023 0.000 2.338 600 E HA -0.141 4.266 4.350 0.094 0.000 0.197 600 E C 0.864 177.472 176.600 0.013 0.000 1.007 600 E CA 0.847 57.254 56.400 0.012 0.000 0.849 600 E CB -0.892 28.811 29.700 0.004 0.000 0.774 600 E HN 0.332 nan 8.360 nan 0.000 0.506 601 D N 0.925 121.344 120.400 0.030 0.000 2.350 601 D HA 0.066 4.763 4.640 0.094 0.000 0.213 601 D C 0.278 176.601 176.300 0.039 0.000 1.031 601 D CA 0.109 54.130 54.000 0.035 0.000 0.861 601 D CB 0.277 41.108 40.800 0.051 0.000 0.926 601 D HN 0.113 nan 8.370 nan 0.000 0.520 602 R N 1.643 122.163 120.500 0.034 0.000 2.410 602 R HA 0.309 4.706 4.340 0.094 0.000 0.288 602 R C -2.255 174.016 176.300 -0.048 0.000 1.051 602 R CA -1.437 54.670 56.100 0.011 0.000 1.021 602 R CB 0.779 31.102 30.300 0.037 0.000 1.032 602 R HN -0.029 nan 8.270 nan 0.000 0.481 603 P HA 0.077 nan 4.420 nan 0.000 0.274 603 P C -0.849 176.348 177.300 -0.172 0.000 1.231 603 P CA -0.282 62.746 63.100 -0.120 0.000 0.790 603 P CB 0.901 32.520 31.700 -0.136 0.000 0.951 604 A N 1.924 124.660 122.820 -0.140 0.000 2.366 604 A HA 0.209 4.585 4.320 0.094 0.000 0.249 604 A C 1.074 178.544 177.584 -0.190 0.000 1.084 604 A CA -0.303 51.638 52.037 -0.159 0.000 0.794 604 A CB -0.669 18.297 19.000 -0.056 0.000 1.034 604 A HN 0.516 nan 8.150 nan 0.000 0.491 605 F N 0.976 120.878 119.950 -0.080 0.000 2.202 605 F HA -0.255 4.333 4.527 0.103 0.000 0.301 605 F C 2.862 178.594 175.800 -0.114 0.000 1.082 605 F CA 2.061 59.972 58.000 -0.148 0.000 1.313 605 F CB -0.178 38.713 39.000 -0.182 0.000 1.024 605 F HN 0.671 nan 8.300 nan 0.000 0.495 606 S N 0.247 116.001 115.700 0.091 0.000 2.382 606 S HA -0.184 4.343 4.470 0.094 0.000 0.228 606 S C 2.106 176.715 174.600 0.016 0.000 1.027 606 S CA 0.759 58.984 58.200 0.041 0.000 0.991 606 S CB -0.323 62.893 63.200 0.026 0.000 0.823 606 S HN 0.229 nan 8.310 nan 0.000 0.469 607 R N 1.538 122.032 120.500 -0.010 0.000 2.062 607 R HA 0.270 4.666 4.340 0.094 0.000 0.229 607 R C 2.436 178.725 176.300 -0.019 0.000 1.128 607 R CA 0.914 56.998 56.100 -0.026 0.000 0.960 607 R CB -1.595 28.672 30.300 -0.056 0.000 0.855 607 R HN 0.442 nan 8.270 nan 0.000 0.432 608 L N 0.807 122.015 121.223 -0.026 0.000 2.081 608 L HA -0.201 4.196 4.340 0.094 0.000 0.212 608 L C 2.383 179.281 176.870 0.046 0.000 1.080 608 L CA 0.800 55.645 54.840 0.007 0.000 0.754 608 L CB -0.525 41.530 42.059 -0.007 0.000 0.893 608 L HN 0.093 nan 8.230 nan 0.000 0.433 609 L N -0.221 121.025 121.223 0.038 0.000 2.046 609 L HA -0.190 4.206 4.340 0.094 0.000 0.208 609 L C 2.653 179.554 176.870 0.051 0.000 1.077 609 L CA 1.695 56.563 54.840 0.047 0.000 0.747 609 L CB -0.506 41.575 42.059 0.036 0.000 0.896 609 L HN 0.049 nan 8.230 nan 0.000 0.432 610 R N -0.333 120.190 120.500 0.037 0.000 2.081 610 R HA -0.118 4.279 4.340 0.094 0.000 0.235 610 R C 2.278 178.606 176.300 0.047 0.000 1.131 610 R CA 1.528 57.649 56.100 0.035 0.000 0.960 610 R CB -0.697 29.614 30.300 0.019 0.000 0.856 610 R HN 0.567 nan 8.270 nan 0.000 0.436 611 Q N -0.279 119.551 119.800 0.050 0.000 2.046 611 Q HA -0.034 4.362 4.340 0.094 0.000 0.200 611 Q C 2.088 178.159 176.000 0.118 0.000 0.975 611 Q CA 1.222 57.071 55.803 0.078 0.000 0.836 611 Q CB -0.121 28.644 28.738 0.045 0.000 0.896 611 Q HN 0.283 nan 8.270 nan 0.000 0.428 612 L N 0.026 121.319 121.223 0.117 0.000 2.141 612 L HA -0.111 4.285 4.340 0.094 0.000 0.209 612 L C 2.429 179.370 176.870 0.118 0.000 1.094 612 L CA 0.787 55.713 54.840 0.144 0.000 0.763 612 L CB -0.478 41.687 42.059 0.177 0.000 0.908 612 L HN 0.201 nan 8.230 nan 0.000 0.437 613 A N 0.038 122.912 122.820 0.091 0.000 1.968 613 A HA -0.050 4.326 4.320 0.094 0.000 0.217 613 A C 2.485 180.104 177.584 0.059 0.000 1.169 613 A CA 1.353 53.432 52.037 0.070 0.000 0.638 613 A CB -0.510 18.524 19.000 0.057 0.000 0.812 613 A HN 0.365 nan 8.150 nan 0.000 0.446 614 A N -0.297 122.558 122.820 0.059 0.000 2.067 614 A HA 0.168 4.544 4.320 0.094 0.000 0.219 614 A C 1.225 178.823 177.584 0.025 0.000 1.158 614 A CA 0.381 52.441 52.037 0.039 0.000 0.661 614 A CB -0.497 18.526 19.000 0.038 0.000 0.801 614 A HN 0.509 nan 8.150 nan 0.000 0.452 615 I N 0.000 120.601 120.570 0.052 0.000 2.984 615 I HA 0.000 4.227 4.170 0.094 0.000 0.288 615 I CA 0.000 61.320 61.300 0.034 0.000 1.566 615 I CB 0.000 38.063 38.000 0.106 0.000 1.214 615 I HN 0.000 nan 8.210 nan 0.000 0.494