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 3ib1_1_A DATA FIRST_RESID 342 DATA SEQUENCE YTRVVWcAVG PEEQKKcQQW SQQSGQNVTc ATASTTDDcI VLVLKGEADA DATA SEQUENCE LNLDGGYIYT AGKcGLVPVL AENRKSSKHS SLDcVLRPTE GYLAVAVVKK DATA SEQUENCE ANEGLTWNSL KDKKScHTAV DRTAGWNIPM GLIVNQTGSc AFDEFFSQSc DATA SEQUENCE APGADPKSRL cALcAGDDQG LDKcVPNSKE KYYGYTGAFR cLAEDVGDVA DATA SEQUENCE FVKNDTVWEN TNGESTADWA KNLKREDFRL LcLDGTRKPV TEAQScHLAV DATA SEQUENCE APNHAVVSRS DRAAHVEQVL LHQQALFGKN GKNcPDKFcL FKSETKNLLF DATA SEQUENCE NDNTEcLAKL GGRPTYEEYL GTEYVTAIAN LKKcSXXXXL EAcAF 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 342 Y HA 0.000 nan 4.550 nan 0.000 0.201 342 Y C 0.000 175.948 175.900 0.080 0.000 1.272 342 Y CA 0.000 58.111 58.100 0.019 0.000 1.940 342 Y CB 0.000 38.459 38.460 -0.003 0.000 1.050 343 T N 0.561 115.306 114.554 0.318 0.000 3.007 343 T HA -0.072 4.307 4.350 0.048 0.000 0.270 343 T C 0.979 175.878 174.700 0.332 0.000 1.107 343 T CA 0.402 62.761 62.100 0.431 0.000 1.118 343 T CB -0.220 68.795 68.868 0.246 0.000 0.889 343 T HN 0.275 nan 8.240 nan 0.000 0.506 344 R N 1.191 121.801 120.500 0.183 0.000 2.583 344 R HA 0.238 4.607 4.340 0.048 0.000 0.274 344 R C -1.148 175.211 176.300 0.098 0.000 0.998 344 R CA -0.009 56.144 56.100 0.089 0.000 1.081 344 R CB 0.217 30.538 30.300 0.036 0.000 0.940 344 R HN 0.149 nan 8.270 nan 0.000 0.413 345 V N 5.167 125.110 119.914 0.048 0.000 2.628 345 V HA 0.327 4.476 4.120 0.048 0.000 0.306 345 V C -0.476 175.639 176.094 0.034 0.000 1.045 345 V CA -0.815 61.526 62.300 0.068 0.000 0.905 345 V CB 2.104 33.992 31.823 0.109 0.000 0.997 345 V HN 0.585 nan 8.190 nan 0.000 0.436 346 V N 3.630 123.570 119.914 0.043 0.000 2.334 346 V HA 0.324 4.473 4.120 0.048 0.000 0.281 346 V C -0.270 175.858 176.094 0.057 0.000 1.016 346 V CA -0.590 61.724 62.300 0.022 0.000 0.832 346 V CB 1.431 33.246 31.823 -0.012 0.000 0.999 346 V HN 0.852 nan 8.190 nan 0.000 0.439 347 W N 4.585 125.817 121.300 -0.112 0.000 2.251 347 W HA 0.386 5.075 4.660 0.047 0.000 0.329 347 W C -0.237 176.260 176.519 -0.035 0.000 1.234 347 W CA -0.398 56.916 57.345 -0.052 0.000 1.228 347 W CB 1.674 31.107 29.460 -0.046 0.000 1.135 347 W HN 0.570 nan 8.180 nan 0.000 0.576 348 c N 5.253 123.648 118.600 -0.342 0.000 2.281 348 c HA 0.718 5.317 4.570 0.048 0.000 0.325 348 c C 0.265 174.361 174.090 0.010 0.000 1.282 348 c CA -0.350 55.891 56.329 -0.146 0.000 1.640 348 c CB -0.719 41.653 42.510 -0.230 0.000 2.288 348 c HN 0.569 nan 8.230 nan 0.000 0.507 349 A N 5.124 128.002 122.820 0.098 0.000 2.301 349 A HA 0.665 5.014 4.320 0.048 0.000 0.312 349 A C -0.507 177.089 177.584 0.020 0.000 1.182 349 A CA -0.310 51.800 52.037 0.122 0.000 0.826 349 A CB 0.726 19.808 19.000 0.137 0.000 1.134 349 A HN 0.824 nan 8.150 nan 0.000 0.501 350 V N 2.892 122.809 119.914 0.004 0.000 2.288 350 V HA 0.618 4.768 4.120 0.048 0.000 0.266 350 V C 0.827 176.884 176.094 -0.061 0.000 1.048 350 V CA 0.869 63.135 62.300 -0.056 0.000 0.842 350 V CB -0.512 31.258 31.823 -0.089 0.000 1.064 350 V HN 1.898 nan 8.190 nan 0.000 0.472 351 G N 7.155 115.919 108.800 -0.061 0.000 2.663 351 G HA2 -0.080 3.909 3.960 0.048 0.000 0.686 351 G HA3 -0.080 3.909 3.960 0.048 0.000 0.686 351 G C -1.895 172.991 174.900 -0.023 0.000 1.288 351 G CA -0.259 44.805 45.100 -0.060 0.000 0.836 351 G HN 0.443 nan 8.290 nan 0.000 0.584 352 P HA -0.016 nan 4.420 nan 0.000 0.221 352 P C 1.242 178.552 177.300 0.017 0.000 1.150 352 P CA 1.636 64.735 63.100 -0.002 0.000 0.800 352 P CB 0.167 31.863 31.700 -0.007 0.000 0.787 353 E N 0.161 120.375 120.200 0.023 0.000 2.076 353 E HA -0.102 4.277 4.350 0.048 0.000 0.190 353 E C 2.072 178.710 176.600 0.064 0.000 0.979 353 E CA 0.653 57.080 56.400 0.045 0.000 0.807 353 E CB -0.185 29.546 29.700 0.052 0.000 0.761 353 E HN 0.377 nan 8.360 nan 0.000 0.454 354 E N 0.912 121.151 120.200 0.065 0.000 2.150 354 E HA -0.216 4.163 4.350 0.048 0.000 0.193 354 E C 2.121 178.781 176.600 0.101 0.000 0.985 354 E CA 0.602 57.058 56.400 0.094 0.000 0.814 354 E CB 0.010 29.767 29.700 0.094 0.000 0.752 354 E HN 0.246 nan 8.360 nan 0.000 0.466 355 Q N 1.338 121.179 119.800 0.069 0.000 2.030 355 Q HA -0.243 4.126 4.340 0.048 0.000 0.204 355 Q C 2.205 178.239 176.000 0.057 0.000 0.986 355 Q CA 1.730 57.568 55.803 0.059 0.000 0.843 355 Q CB -0.019 28.737 28.738 0.030 0.000 0.904 355 Q HN 0.037 nan 8.270 nan 0.000 0.420 356 K N 0.507 120.938 120.400 0.052 0.000 2.097 356 K HA -0.219 4.131 4.320 0.048 0.000 0.206 356 K C 2.096 178.737 176.600 0.068 0.000 1.049 356 K CA 1.671 57.987 56.287 0.047 0.000 0.933 356 K CB -0.088 32.440 32.500 0.045 0.000 0.717 356 K HN 0.038 nan 8.250 nan 0.000 0.442 357 K N 0.268 120.729 120.400 0.102 0.000 2.097 357 K HA -0.149 4.200 4.320 0.048 0.000 0.205 357 K C 2.185 178.881 176.600 0.160 0.000 1.050 357 K CA 1.441 57.821 56.287 0.155 0.000 0.938 357 K CB -0.387 32.217 32.500 0.173 0.000 0.718 357 K HN 0.274 nan 8.250 nan 0.000 0.442 358 c N 1.428 120.119 118.600 0.151 0.000 2.413 358 c HA -0.099 4.500 4.570 0.048 0.000 0.276 358 c C 2.631 176.735 174.090 0.023 0.000 1.236 358 c CA 1.347 57.768 56.329 0.152 0.000 1.735 358 c CB -0.828 41.773 42.510 0.151 0.000 2.031 358 c HN 0.615 nan 8.230 nan 0.000 0.474 359 Q N -0.278 119.521 119.800 -0.001 0.000 2.152 359 Q HA -0.270 4.099 4.340 0.048 0.000 0.206 359 Q C 2.365 178.300 176.000 -0.109 0.000 0.985 359 Q CA 2.219 57.991 55.803 -0.051 0.000 0.863 359 Q CB -0.132 28.590 28.738 -0.026 0.000 0.904 359 Q HN 0.762 nan 8.270 nan 0.000 0.422 360 Q N -0.949 118.780 119.800 -0.119 0.000 2.046 360 Q HA -0.196 4.173 4.340 0.048 0.000 0.200 360 Q C 1.807 177.466 176.000 -0.567 0.000 0.975 360 Q CA 1.213 56.865 55.803 -0.251 0.000 0.836 360 Q CB -0.403 28.237 28.738 -0.164 0.000 0.896 360 Q HN 0.482 nan 8.270 nan 0.000 0.428 361 W N 1.748 122.443 121.300 -1.010 0.000 2.321 361 W HA -0.230 4.459 4.660 0.049 0.000 0.306 361 W C 2.536 178.648 176.519 -0.678 0.000 1.217 361 W CA 1.654 58.257 57.345 -1.237 0.000 1.257 361 W CB -0.875 28.144 29.460 -0.735 0.000 1.145 361 W HN 0.074 nan 8.180 nan 0.000 0.509 362 S N -0.252 115.236 115.700 -0.354 0.000 2.353 362 S HA -0.325 4.174 4.470 0.048 0.000 0.222 362 S C 2.043 176.499 174.600 -0.240 0.000 1.035 362 S CA 2.076 60.062 58.200 -0.356 0.000 1.025 362 S CB -0.794 62.259 63.200 -0.244 0.000 0.902 362 S HN 0.570 nan 8.310 nan 0.000 0.440 363 Q N -0.282 119.401 119.800 -0.195 0.000 2.084 363 Q HA -0.143 4.226 4.340 0.048 0.000 0.202 363 Q C 2.058 177.997 176.000 -0.102 0.000 0.978 363 Q CA 1.461 57.187 55.803 -0.127 0.000 0.844 363 Q CB -0.277 28.397 28.738 -0.107 0.000 0.898 363 Q HN 0.471 nan 8.270 nan 0.000 0.426 364 Q N 0.140 119.840 119.800 -0.167 0.000 2.437 364 Q HA -0.074 4.296 4.340 0.048 0.000 0.210 364 Q C 1.941 178.013 176.000 0.120 0.000 0.972 364 Q CA 1.392 57.159 55.803 -0.060 0.000 0.903 364 Q CB 0.196 28.772 28.738 -0.270 0.000 0.967 364 Q HN 0.531 nan 8.270 nan 0.000 0.486 365 S N -1.773 113.934 115.700 0.011 0.000 2.548 365 S HA 0.229 4.728 4.470 0.048 0.000 0.215 365 S C 1.278 175.914 174.600 0.061 0.000 0.976 365 S CA 0.481 58.744 58.200 0.106 0.000 0.908 365 S CB 0.398 63.569 63.200 -0.047 0.000 0.781 365 S HN 0.372 nan 8.310 nan 0.000 0.519 366 G N 2.030 110.842 108.800 0.019 0.000 2.182 366 G HA2 -0.259 3.730 3.960 0.048 0.000 0.248 366 G HA3 -0.259 3.730 3.960 0.048 0.000 0.248 366 G C 0.258 175.152 174.900 -0.011 0.000 1.042 366 G CA -0.020 45.090 45.100 0.017 0.000 0.775 366 G HN 0.560 nan 8.290 nan 0.000 0.501 367 Q N -2.114 117.656 119.800 -0.049 0.000 2.461 367 Q HA -0.257 4.112 4.340 0.048 0.000 0.264 367 Q C 1.327 177.287 176.000 -0.067 0.000 1.085 367 Q CA 1.327 57.085 55.803 -0.075 0.000 1.006 367 Q CB -1.695 27.007 28.738 -0.060 0.000 1.437 367 Q HN 0.678 nan 8.270 nan 0.000 0.514 368 N N -0.041 118.629 118.700 -0.051 0.000 2.309 368 N HA -0.027 4.742 4.740 0.048 0.000 0.182 368 N C 0.501 175.951 175.510 -0.100 0.000 1.018 368 N CA 0.841 53.877 53.050 -0.022 0.000 0.876 368 N CB 0.416 38.940 38.487 0.061 0.000 0.972 368 N HN 0.139 nan 8.380 nan 0.000 0.434 369 V N 0.526 120.294 119.914 -0.242 0.000 2.577 369 V HA 0.373 4.522 4.120 0.048 0.000 0.303 369 V C 0.007 175.897 176.094 -0.339 0.000 1.042 369 V CA -0.716 61.354 62.300 -0.385 0.000 0.872 369 V CB 1.851 33.115 31.823 -0.931 0.000 0.998 369 V HN 0.172 nan 8.190 nan 0.000 0.423 370 T N 0.716 115.147 114.554 -0.206 0.000 2.883 370 T HA 0.696 5.075 4.350 0.048 0.000 0.284 370 T C -0.437 174.208 174.700 -0.091 0.000 1.041 370 T CA -0.711 61.302 62.100 -0.146 0.000 1.007 370 T CB 1.829 70.643 68.868 -0.090 0.000 1.220 370 T HN 0.602 nan 8.240 nan 0.000 0.552 371 c N 1.028 119.597 118.600 -0.052 0.000 2.507 371 c HA 0.960 5.559 4.570 0.048 0.000 0.319 371 c C 0.452 174.542 174.090 0.000 0.000 1.208 371 c CA -0.649 55.681 56.329 0.003 0.000 1.619 371 c CB 0.446 42.961 42.510 0.009 0.000 2.230 371 c HN 1.206 nan 8.230 nan 0.000 0.492 372 A N 2.098 124.926 122.820 0.013 0.000 2.380 372 A HA 0.957 5.306 4.320 0.048 0.000 0.315 372 A C -0.480 177.100 177.584 -0.007 0.000 1.101 372 A CA -0.287 51.741 52.037 -0.015 0.000 0.771 372 A CB 1.199 20.174 19.000 -0.042 0.000 1.287 372 A HN 0.814 nan 8.150 nan 0.000 0.436 373 T N 0.399 114.938 114.554 -0.024 0.000 2.912 373 T HA 0.786 5.165 4.350 0.048 0.000 0.299 373 T C -0.426 174.244 174.700 -0.049 0.000 1.052 373 T CA 0.122 62.208 62.100 -0.024 0.000 0.996 373 T CB 1.757 70.617 68.868 -0.014 0.000 1.070 373 T HN 1.645 nan 8.240 nan 0.000 0.465 374 A N 0.825 123.607 122.820 -0.062 0.000 2.594 374 A HA 0.764 5.113 4.320 0.048 0.000 0.291 374 A C 0.712 178.245 177.584 -0.085 0.000 1.105 374 A CA -0.688 51.300 52.037 -0.082 0.000 0.694 374 A CB 1.297 20.232 19.000 -0.110 0.000 1.291 374 A HN 0.636 nan 8.150 nan 0.000 0.410 375 S N -0.280 115.367 115.700 -0.088 0.000 2.501 375 S HA 0.146 4.645 4.470 0.048 0.000 0.220 375 S C 0.819 175.350 174.600 -0.116 0.000 0.997 375 S CA 1.244 59.389 58.200 -0.092 0.000 0.919 375 S CB -0.130 63.025 63.200 -0.075 0.000 0.778 375 S HN 1.275 nan 8.310 nan 0.000 0.523 376 T N -2.432 112.048 114.554 -0.123 0.000 2.896 376 T HA 0.373 4.753 4.350 0.048 0.000 0.297 376 T C 0.852 175.442 174.700 -0.183 0.000 1.108 376 T CA -0.570 61.445 62.100 -0.141 0.000 1.004 376 T CB 1.366 70.173 68.868 -0.101 0.000 1.159 376 T HN -0.166 nan 8.240 nan 0.000 0.499 377 T N 1.292 115.695 114.554 -0.251 0.000 2.652 377 T HA -0.134 4.245 4.350 0.048 0.000 0.267 377 T C 1.444 175.956 174.700 -0.313 0.000 1.039 377 T CA 1.876 63.745 62.100 -0.384 0.000 1.153 377 T CB -0.632 67.728 68.868 -0.847 0.000 0.863 377 T HN 0.732 nan 8.240 nan 0.000 0.428 378 D N 1.431 121.703 120.400 -0.213 0.000 2.133 378 D HA -0.134 4.535 4.640 0.048 0.000 0.192 378 D C 1.916 178.037 176.300 -0.299 0.000 1.001 378 D CA 1.216 55.141 54.000 -0.125 0.000 0.844 378 D CB -0.455 40.394 40.800 0.081 0.000 0.944 378 D HN 0.354 nan 8.370 nan 0.000 0.447 379 D N -0.170 120.093 120.400 -0.229 0.000 2.178 379 D HA -0.095 4.574 4.640 0.048 0.000 0.201 379 D C 2.156 178.313 176.300 -0.238 0.000 0.980 379 D CA 0.394 54.253 54.000 -0.235 0.000 0.842 379 D CB -0.451 40.254 40.800 -0.159 0.000 0.948 379 D HN 0.235 nan 8.370 nan 0.000 0.472 380 c N 0.218 118.683 118.600 -0.225 0.000 2.457 380 c HA 0.009 4.608 4.570 0.048 0.000 0.278 380 c C 2.815 176.761 174.090 -0.239 0.000 1.309 380 c CA -0.204 55.996 56.329 -0.215 0.000 1.735 380 c CB -0.867 41.517 42.510 -0.210 0.000 1.992 380 c HN 0.308 nan 8.230 nan 0.000 0.493 381 I N 0.270 120.681 120.570 -0.266 0.000 2.163 381 I HA -0.206 3.993 4.170 0.048 0.000 0.243 381 I C 2.402 178.342 176.117 -0.295 0.000 1.085 381 I CA 1.534 62.682 61.300 -0.253 0.000 1.347 381 I CB -0.432 37.450 38.000 -0.198 0.000 1.044 381 I HN 0.123 nan 8.210 nan 0.000 0.408 382 V N 0.780 120.438 119.914 -0.427 0.000 2.295 382 V HA -0.294 3.855 4.120 0.048 0.000 0.246 382 V C 2.392 178.350 176.094 -0.227 0.000 1.049 382 V CA 1.732 63.804 62.300 -0.380 0.000 1.024 382 V CB -0.558 30.987 31.823 -0.464 0.000 0.648 382 V HN 0.378 nan 8.190 nan 0.000 0.447 383 L N -0.427 120.673 121.223 -0.204 0.000 2.081 383 L HA -0.206 4.163 4.340 0.048 0.000 0.212 383 L C 2.425 179.213 176.870 -0.136 0.000 1.080 383 L CA 1.335 56.085 54.840 -0.151 0.000 0.754 383 L CB -0.532 41.441 42.059 -0.143 0.000 0.893 383 L HN 0.236 nan 8.230 nan 0.000 0.433 384 V N -0.271 119.550 119.914 -0.155 0.000 2.453 384 V HA -0.235 3.914 4.120 0.048 0.000 0.247 384 V C 2.324 178.356 176.094 -0.103 0.000 1.048 384 V CA 1.231 63.451 62.300 -0.133 0.000 1.049 384 V CB -0.192 31.539 31.823 -0.153 0.000 0.672 384 V HN 0.335 nan 8.190 nan 0.000 0.457 385 L N -0.390 120.768 121.223 -0.108 0.000 2.079 385 L HA -0.201 4.168 4.340 0.048 0.000 0.210 385 L C 2.503 179.334 176.870 -0.066 0.000 1.081 385 L CA 1.652 56.445 54.840 -0.078 0.000 0.752 385 L CB -0.570 41.441 42.059 -0.079 0.000 0.896 385 L HN 0.273 nan 8.230 nan 0.000 0.433 386 K N -0.259 120.094 120.400 -0.079 0.000 2.365 386 K HA 0.003 4.352 4.320 0.048 0.000 0.199 386 K C 1.262 177.830 176.600 -0.053 0.000 1.045 386 K CA 0.719 56.968 56.287 -0.063 0.000 0.962 386 K CB 0.050 32.507 32.500 -0.072 0.000 0.759 386 K HN 0.464 nan 8.250 nan 0.000 0.469 387 G N 1.652 110.417 108.800 -0.058 0.000 2.132 387 G HA2 -0.269 3.720 3.960 0.048 0.000 0.234 387 G HA3 -0.269 3.720 3.960 0.048 0.000 0.234 387 G C 0.391 175.263 174.900 -0.047 0.000 0.989 387 G CA 0.476 45.548 45.100 -0.047 0.000 0.676 387 G HN 0.431 nan 8.290 nan 0.000 0.522 388 E N -0.310 119.855 120.200 -0.060 0.000 2.400 388 E HA 0.505 4.884 4.350 0.048 0.000 0.195 388 E C 1.403 177.965 176.600 -0.064 0.000 1.012 388 E CA 0.707 57.074 56.400 -0.057 0.000 0.875 388 E CB 0.441 30.105 29.700 -0.060 0.000 0.859 388 E HN 0.797 nan 8.360 nan 0.000 0.498 389 A N 0.339 123.109 122.820 -0.084 0.000 2.386 389 A HA 0.334 4.683 4.320 0.048 0.000 0.308 389 A C -0.235 177.289 177.584 -0.100 0.000 1.128 389 A CA -0.686 51.292 52.037 -0.098 0.000 0.789 389 A CB 1.208 20.123 19.000 -0.142 0.000 1.325 389 A HN -0.105 nan 8.150 nan 0.000 0.437 390 D N -0.198 120.140 120.400 -0.103 0.000 2.338 390 D HA 0.394 5.063 4.640 0.048 0.000 0.224 390 D C 0.637 176.832 176.300 -0.174 0.000 0.967 390 D CA 1.695 55.644 54.000 -0.085 0.000 0.896 390 D CB 0.640 41.436 40.800 -0.006 0.000 1.028 390 D HN 0.776 nan 8.370 nan 0.000 0.493 391 A N 0.172 122.777 122.820 -0.358 0.000 2.586 391 A HA 0.681 5.030 4.320 0.048 0.000 0.290 391 A C -1.699 175.228 177.584 -1.096 0.000 1.086 391 A CA -0.739 50.962 52.037 -0.560 0.000 0.665 391 A CB 1.183 19.927 19.000 -0.427 0.000 1.279 391 A HN 0.147 nan 8.150 nan 0.000 0.423 392 L N -1.737 118.973 121.223 -0.855 0.000 2.775 392 L HA 0.740 5.109 4.340 0.048 0.000 0.263 392 L C -1.008 175.746 176.870 -0.194 0.000 1.017 392 L CA -1.034 53.325 54.840 -0.802 0.000 0.891 392 L CB 1.728 43.483 42.059 -0.508 0.000 1.482 392 L HN 0.606 nan 8.230 nan 0.000 0.410 393 N N 0.701 119.446 118.700 0.076 0.000 2.499 393 N HA 0.759 5.528 4.740 0.048 0.000 0.281 393 N C -1.484 174.089 175.510 0.105 0.000 1.098 393 N CA -0.084 53.066 53.050 0.166 0.000 0.979 393 N CB 0.989 39.542 38.487 0.111 0.000 1.121 393 N HN 0.680 nan 8.380 nan 0.000 0.466 394 L N 1.258 122.556 121.223 0.125 0.000 2.388 394 L HA 0.399 4.768 4.340 0.048 0.000 0.264 394 L C -0.174 176.667 176.870 -0.048 0.000 0.998 394 L CA -1.174 53.726 54.840 0.101 0.000 0.817 394 L CB 1.978 44.111 42.059 0.124 0.000 1.338 394 L HN 0.533 nan 8.230 nan 0.000 0.414 395 D N 0.835 121.132 120.400 -0.172 0.000 2.400 395 D HA 0.143 4.812 4.640 0.048 0.000 0.238 395 D C 1.311 177.591 176.300 -0.033 0.000 1.157 395 D CA 0.733 54.383 54.000 -0.583 0.000 0.889 395 D CB 1.651 42.250 40.800 -0.336 0.000 1.199 395 D HN 0.622 nan 8.370 nan 0.000 0.436 396 G N 2.015 110.885 108.800 0.117 0.000 2.469 396 G HA2 -0.268 3.721 3.960 0.048 0.000 0.220 396 G HA3 -0.268 3.721 3.960 0.048 0.000 0.220 396 G C 1.443 176.542 174.900 0.331 0.000 1.136 396 G CA 0.775 46.065 45.100 0.316 0.000 0.759 396 G HN 0.646 nan 8.290 nan 0.000 0.562 397 G N -0.140 108.781 108.800 0.201 0.000 2.469 397 G HA2 -0.227 3.762 3.960 0.048 0.000 0.220 397 G HA3 -0.227 3.762 3.960 0.048 0.000 0.220 397 G C 1.577 176.512 174.900 0.058 0.000 1.136 397 G CA 1.115 46.261 45.100 0.077 0.000 0.759 397 G HN 0.486 nan 8.290 nan 0.000 0.562 398 Y N 0.094 120.485 120.300 0.150 0.000 2.420 398 Y HA 0.278 4.858 4.550 0.050 0.000 0.292 398 Y C 2.610 178.575 175.900 0.109 0.000 1.119 398 Y CA -0.400 57.768 58.100 0.112 0.000 1.229 398 Y CB -0.170 38.327 38.460 0.061 0.000 1.026 398 Y HN 0.126 nan 8.280 nan 0.000 0.554 399 I N -0.977 119.760 120.570 0.279 0.000 2.454 399 I HA -0.346 3.853 4.170 0.048 0.000 0.254 399 I C 2.174 178.407 176.117 0.194 0.000 1.156 399 I CA 1.524 62.952 61.300 0.212 0.000 1.433 399 I CB -0.322 37.840 38.000 0.269 0.000 1.082 399 I HN 0.242 nan 8.210 nan 0.000 0.432 400 Y N 1.512 121.894 120.300 0.136 0.000 2.220 400 Y HA -0.220 4.360 4.550 0.051 0.000 0.291 400 Y C 2.620 178.507 175.900 -0.022 0.000 1.129 400 Y CA 1.927 60.096 58.100 0.115 0.000 1.161 400 Y CB -0.389 38.114 38.460 0.070 0.000 0.997 400 Y HN 0.013 nan 8.280 nan 0.000 0.522 401 T N 0.867 115.472 114.554 0.086 0.000 2.622 401 T HA -0.265 4.114 4.350 0.048 0.000 0.266 401 T C 2.118 176.746 174.700 -0.119 0.000 1.047 401 T CA 1.948 64.038 62.100 -0.018 0.000 1.159 401 T CB -0.951 68.015 68.868 0.164 0.000 0.863 401 T HN 0.490 nan 8.240 nan 0.000 0.422 402 A N 1.184 123.974 122.820 -0.051 0.000 1.978 402 A HA 0.071 4.420 4.320 0.048 0.000 0.220 402 A C 2.577 179.999 177.584 -0.271 0.000 1.170 402 A CA 1.944 53.930 52.037 -0.085 0.000 0.636 402 A CB -1.265 17.709 19.000 -0.044 0.000 0.810 402 A HN 0.545 nan 8.150 nan 0.000 0.448 403 G N -0.664 107.790 108.800 -0.577 0.000 2.430 403 G HA2 -0.128 3.861 3.960 0.048 0.000 0.216 403 G HA3 -0.128 3.861 3.960 0.048 0.000 0.216 403 G C 1.585 175.872 174.900 -1.021 0.000 1.146 403 G CA 0.749 45.180 45.100 -1.115 0.000 0.793 403 G HN 0.533 nan 8.290 nan 0.000 0.537 404 K N -0.231 119.693 120.400 -0.792 0.000 2.209 404 K HA -0.054 4.295 4.320 0.048 0.000 0.204 404 K C 1.931 178.404 176.600 -0.212 0.000 1.048 404 K CA 0.878 56.937 56.287 -0.379 0.000 0.940 404 K CB -0.226 32.061 32.500 -0.356 0.000 0.729 404 K HN 0.315 nan 8.250 nan 0.000 0.451 405 c N 0.332 118.820 118.600 -0.187 0.000 2.626 405 c HA 0.190 4.789 4.570 0.048 0.000 0.266 405 c C 1.361 175.407 174.090 -0.073 0.000 1.317 405 c CA 0.232 56.519 56.329 -0.071 0.000 1.716 405 c CB -0.871 41.656 42.510 0.028 0.000 1.819 405 c HN 0.751 nan 8.230 nan 0.000 0.578 406 G N 0.666 109.393 108.800 -0.122 0.000 2.132 406 G HA2 -0.190 3.799 3.960 0.048 0.000 0.234 406 G HA3 -0.190 3.799 3.960 0.048 0.000 0.234 406 G C -0.020 174.845 174.900 -0.058 0.000 0.989 406 G CA -0.278 44.781 45.100 -0.069 0.000 0.676 406 G HN 0.493 nan 8.290 nan 0.000 0.522 407 L N 0.100 121.266 121.223 -0.094 0.000 2.421 407 L HA 0.738 5.108 4.340 0.048 0.000 0.263 407 L C 0.968 177.811 176.870 -0.044 0.000 1.122 407 L CA -0.774 54.027 54.840 -0.066 0.000 0.804 407 L CB 1.487 43.499 42.059 -0.079 0.000 1.150 407 L HN 0.355 nan 8.230 nan 0.000 0.457 408 V N -0.796 119.113 119.914 -0.009 0.000 2.876 408 V HA 0.576 4.725 4.120 0.048 0.000 0.312 408 V C -2.703 173.396 176.094 0.008 0.000 1.085 408 V CA -2.481 59.837 62.300 0.030 0.000 0.945 408 V CB 1.612 33.464 31.823 0.049 0.000 1.017 408 V HN 0.500 nan 8.190 nan 0.000 0.428 409 P HA 0.362 nan 4.420 nan 0.000 0.271 409 P C 0.260 177.542 177.300 -0.029 0.000 1.216 409 P CA 0.052 63.098 63.100 -0.089 0.000 0.776 409 P CB 1.485 33.020 31.700 -0.274 0.000 0.881 410 V N 2.293 122.206 119.914 -0.002 0.000 3.137 410 V HA 0.264 4.413 4.120 0.048 0.000 0.236 410 V C 0.550 176.690 176.094 0.076 0.000 1.260 410 V CA 0.644 62.976 62.300 0.054 0.000 1.244 410 V CB -0.033 31.840 31.823 0.084 0.000 1.016 410 V HN 0.352 nan 8.190 nan 0.000 0.477 411 L N -0.393 120.885 121.223 0.093 0.000 2.505 411 L HA 0.797 5.166 4.340 0.048 0.000 0.259 411 L C -0.827 176.121 176.870 0.131 0.000 0.952 411 L CA -0.387 54.526 54.840 0.122 0.000 0.840 411 L CB 2.166 44.325 42.059 0.168 0.000 1.358 411 L HN 0.151 nan 8.230 nan 0.000 0.409 412 A N 1.606 124.510 122.820 0.140 0.000 2.299 412 A HA 0.722 5.071 4.320 0.048 0.000 0.332 412 A C -0.618 177.063 177.584 0.162 0.000 1.131 412 A CA -0.532 51.615 52.037 0.184 0.000 0.844 412 A CB 0.983 20.143 19.000 0.267 0.000 1.251 412 A HN 0.722 nan 8.150 nan 0.000 0.486 413 E N 0.707 121.014 120.200 0.180 0.000 2.366 413 E HA 0.254 4.633 4.350 0.048 0.000 0.266 413 E C -0.947 175.663 176.600 0.016 0.000 1.051 413 E CA -0.327 56.113 56.400 0.066 0.000 0.884 413 E CB 0.661 30.414 29.700 0.088 0.000 1.006 413 E HN 0.475 nan 8.360 nan 0.000 0.417 414 N N 1.864 120.517 118.700 -0.079 0.000 2.371 414 N HA 0.153 4.923 4.740 0.048 0.000 0.291 414 N C -1.146 174.287 175.510 -0.128 0.000 1.053 414 N CA -0.609 52.395 53.050 -0.076 0.000 0.870 414 N CB 1.384 39.831 38.487 -0.065 0.000 1.503 414 N HN 0.437 nan 8.380 nan 0.000 0.485 415 R N 1.303 121.739 120.500 -0.107 0.000 2.700 415 R HA 0.480 4.849 4.340 0.048 0.000 0.253 415 R C -0.475 175.764 176.300 -0.103 0.000 1.091 415 R CA -0.441 55.583 56.100 -0.125 0.000 1.104 415 R CB 0.609 30.830 30.300 -0.132 0.000 1.202 415 R HN 0.193 nan 8.270 nan 0.000 0.532 416 K N 1.154 121.491 120.400 -0.104 0.000 2.484 416 K HA 0.033 4.382 4.320 0.048 0.000 0.280 416 K C -0.146 176.404 176.600 -0.082 0.000 1.013 416 K CA 0.304 56.539 56.287 -0.087 0.000 1.029 416 K CB 0.308 32.754 32.500 -0.090 0.000 0.902 416 K HN 0.640 nan 8.250 nan 0.000 0.481 417 S N 1.061 116.725 115.700 -0.060 0.000 2.575 417 S HA 0.214 4.713 4.470 0.048 0.000 0.278 417 S C 0.684 175.271 174.600 -0.022 0.000 1.139 417 S CA -0.636 57.540 58.200 -0.042 0.000 0.954 417 S CB 1.760 64.941 63.200 -0.032 0.000 1.054 417 S HN 0.538 nan 8.310 nan 0.000 0.483 418 S N 3.140 118.826 115.700 -0.023 0.000 2.327 418 S HA 0.183 4.682 4.470 0.048 0.000 0.213 418 S C 0.987 175.587 174.600 -0.001 0.000 1.032 418 S CA 0.561 58.748 58.200 -0.022 0.000 0.960 418 S CB -0.329 62.848 63.200 -0.037 0.000 0.900 418 S HN 0.729 nan 8.310 nan 0.000 0.469 419 K N 0.276 120.684 120.400 0.014 0.000 2.234 419 K HA -0.027 4.322 4.320 0.048 0.000 0.251 419 K C -0.294 176.362 176.600 0.092 0.000 1.011 419 K CA 0.510 56.803 56.287 0.010 0.000 0.889 419 K CB -0.110 32.394 32.500 0.007 0.000 1.011 419 K HN 0.542 nan 8.250 nan 0.000 0.505 420 H N -1.299 117.756 119.070 -0.025 0.000 2.958 420 H HA -0.134 4.450 4.556 0.047 0.000 0.274 420 H C 0.755 176.071 175.328 -0.020 0.000 1.184 420 H CA 0.972 57.008 56.048 -0.021 0.000 1.143 420 H CB -1.381 28.367 29.762 -0.022 0.000 1.297 420 H HN 0.484 nan 8.280 nan 0.000 0.356 421 S N -0.987 114.749 115.700 0.060 0.000 2.631 421 S HA 0.065 4.564 4.470 0.048 0.000 0.217 421 S C 1.752 176.363 174.600 0.018 0.000 0.958 421 S CA 0.583 58.801 58.200 0.031 0.000 0.920 421 S CB 0.123 63.327 63.200 0.007 0.000 0.776 421 S HN 0.489 nan 8.310 nan 0.000 0.517 422 S N 1.063 116.773 115.700 0.016 0.000 2.402 422 S HA 0.119 4.618 4.470 0.048 0.000 0.229 422 S C 0.395 175.007 174.600 0.020 0.000 1.021 422 S CA 0.602 58.806 58.200 0.008 0.000 0.974 422 S CB -0.119 63.078 63.200 -0.006 0.000 0.800 422 S HN 0.344 nan 8.310 nan 0.000 0.484 423 L N 1.263 122.509 121.223 0.039 0.000 2.331 423 L HA 0.462 4.831 4.340 0.048 0.000 0.268 423 L C 0.201 177.088 176.870 0.027 0.000 1.015 423 L CA -0.563 54.300 54.840 0.038 0.000 0.807 423 L CB 0.442 42.536 42.059 0.059 0.000 1.293 423 L HN -0.023 nan 8.230 nan 0.000 0.451 424 D N -0.676 119.737 120.400 0.022 0.000 2.302 424 D HA 0.009 4.678 4.640 0.048 0.000 0.248 424 D C 0.919 177.225 176.300 0.011 0.000 1.094 424 D CA -0.152 53.856 54.000 0.015 0.000 0.897 424 D CB 1.772 42.582 40.800 0.016 0.000 1.200 424 D HN 0.664 nan 8.370 nan 0.000 0.429 425 c N 3.377 121.979 118.600 0.003 0.000 2.376 425 c HA -0.180 4.419 4.570 0.048 0.000 0.275 425 c C 2.655 176.746 174.090 0.001 0.000 1.200 425 c CA 1.001 57.326 56.329 -0.006 0.000 1.756 425 c CB -0.853 41.649 42.510 -0.013 0.000 2.050 425 c HN 0.618 nan 8.230 nan 0.000 0.460 426 V N 1.298 121.221 119.914 0.015 0.000 2.332 426 V HA -0.204 3.945 4.120 0.048 0.000 0.248 426 V C 2.298 178.409 176.094 0.028 0.000 1.055 426 V CA 2.426 64.743 62.300 0.027 0.000 1.038 426 V CB -0.582 31.263 31.823 0.037 0.000 0.651 426 V HN 0.650 nan 8.190 nan 0.000 0.450 427 L N -0.472 120.766 121.223 0.025 0.000 2.492 427 L HA 0.094 4.463 4.340 0.048 0.000 0.223 427 L C 1.417 178.296 176.870 0.015 0.000 1.132 427 L CA 0.092 54.948 54.840 0.026 0.000 0.850 427 L CB -0.409 41.667 42.059 0.028 0.000 0.966 427 L HN 0.229 nan 8.230 nan 0.000 0.454 428 R N 2.209 122.709 120.500 0.001 0.000 2.401 428 R HA 0.188 4.557 4.340 0.048 0.000 0.299 428 R C -2.337 173.921 176.300 -0.070 0.000 1.064 428 R CA -1.286 54.794 56.100 -0.032 0.000 1.000 428 R CB 0.294 30.575 30.300 -0.032 0.000 0.973 428 R HN -0.173 nan 8.270 nan 0.000 0.438 429 P HA -0.049 nan 4.420 nan 0.000 0.264 429 P C -0.414 176.783 177.300 -0.172 0.000 1.183 429 P CA 0.295 63.280 63.100 -0.193 0.000 0.763 429 P CB 0.783 32.281 31.700 -0.336 0.000 0.807 430 T N -0.207 114.296 114.554 -0.086 0.000 2.715 430 T HA 0.218 4.597 4.350 0.048 0.000 0.320 430 T C 0.711 175.350 174.700 -0.101 0.000 1.046 430 T CA 0.157 62.224 62.100 -0.056 0.000 0.983 430 T CB 0.884 69.764 68.868 0.020 0.000 1.183 430 T HN 0.414 nan 8.240 nan 0.000 0.522 431 E N -1.196 118.956 120.200 -0.080 0.000 2.783 431 E HA 0.404 4.783 4.350 0.048 0.000 0.205 431 E C 0.403 176.935 176.600 -0.113 0.000 0.955 431 E CA 0.141 56.482 56.400 -0.098 0.000 1.594 431 E CB 0.846 30.495 29.700 -0.086 0.000 1.686 431 E HN 1.156 nan 8.360 nan 0.000 0.902 432 G N 1.351 110.100 108.800 -0.086 0.000 2.907 432 G HA2 -0.163 3.826 3.960 0.048 0.000 0.686 432 G HA3 -0.163 3.826 3.960 0.048 0.000 0.686 432 G C -0.631 174.191 174.900 -0.130 0.000 1.115 432 G CA -0.353 44.657 45.100 -0.150 0.000 0.760 432 G HN 0.168 nan 8.290 nan 0.000 0.620 433 Y N 0.005 120.237 120.300 -0.113 0.000 2.340 433 Y HA 0.810 5.386 4.550 0.044 0.000 0.327 433 Y C 0.744 176.554 175.900 -0.150 0.000 1.321 433 Y CA -1.723 56.294 58.100 -0.138 0.000 1.433 433 Y CB 0.798 39.171 38.460 -0.146 0.000 1.373 433 Y HN 0.540 nan 8.280 nan 0.000 0.538 434 L N 2.331 123.582 121.223 0.045 0.000 2.282 434 L HA 0.632 5.001 4.340 0.048 0.000 0.288 434 L C -0.090 176.843 176.870 0.106 0.000 1.033 434 L CA -1.149 53.654 54.840 -0.062 0.000 0.807 434 L CB 1.322 43.307 42.059 -0.123 0.000 1.209 434 L HN 0.908 nan 8.230 nan 0.000 0.423 435 A N 4.266 127.138 122.820 0.088 0.000 2.301 435 A HA 0.685 5.034 4.320 0.048 0.000 0.298 435 A C -0.236 177.463 177.584 0.192 0.000 1.185 435 A CA -0.440 51.707 52.037 0.184 0.000 0.830 435 A CB 0.899 19.987 19.000 0.146 0.000 1.112 435 A HN 0.549 nan 8.150 nan 0.000 0.508 436 V N -0.997 119.047 119.914 0.217 0.000 3.074 436 V HA 0.966 5.115 4.120 0.048 0.000 0.314 436 V C -0.013 176.231 176.094 0.251 0.000 1.117 436 V CA -0.590 61.834 62.300 0.206 0.000 1.014 436 V CB 1.471 33.387 31.823 0.154 0.000 1.057 436 V HN 1.596 nan 8.190 nan 0.000 0.438 437 A N 1.861 124.818 122.820 0.229 0.000 2.318 437 A HA 0.892 5.241 4.320 0.048 0.000 0.317 437 A C -0.696 176.929 177.584 0.070 0.000 1.159 437 A CA -0.637 51.493 52.037 0.155 0.000 0.799 437 A CB 1.443 20.660 19.000 0.360 0.000 1.194 437 A HN 1.277 nan 8.150 nan 0.000 0.479 438 V N 2.449 122.347 119.914 -0.027 0.000 2.715 438 V HA 0.772 4.921 4.120 0.048 0.000 0.310 438 V C 0.045 176.164 176.094 0.042 0.000 1.054 438 V CA -0.426 61.910 62.300 0.059 0.000 0.928 438 V CB 1.547 33.435 31.823 0.108 0.000 1.007 438 V HN 1.266 nan 8.190 nan 0.000 0.437 439 V N 0.117 120.109 119.914 0.130 0.000 3.159 439 V HA 0.703 4.852 4.120 0.048 0.000 0.308 439 V C -0.710 175.476 176.094 0.153 0.000 1.190 439 V CA -1.214 61.143 62.300 0.095 0.000 1.037 439 V CB 2.233 34.084 31.823 0.046 0.000 1.060 439 V HN 0.652 nan 8.190 nan 0.000 0.437 440 K N 1.650 122.067 120.400 0.028 0.000 2.401 440 K HA 0.183 4.532 4.320 0.048 0.000 0.278 440 K C 0.924 177.469 176.600 -0.090 0.000 1.018 440 K CA 0.184 56.398 56.287 -0.122 0.000 0.981 440 K CB 1.121 33.529 32.500 -0.153 0.000 0.933 440 K HN 0.906 nan 8.250 nan 0.000 0.477 441 K N 2.232 122.549 120.400 -0.138 0.000 2.152 441 K HA -0.169 4.180 4.320 0.048 0.000 0.206 441 K C 1.543 178.100 176.600 -0.071 0.000 1.048 441 K CA 1.516 57.755 56.287 -0.079 0.000 0.933 441 K CB 0.039 32.485 32.500 -0.090 0.000 0.721 441 K HN 0.617 nan 8.250 nan 0.000 0.447 442 A N 1.072 123.833 122.820 -0.100 0.000 2.125 442 A HA -0.102 4.247 4.320 0.048 0.000 0.219 442 A C 1.098 178.650 177.584 -0.053 0.000 1.156 442 A CA 0.915 52.906 52.037 -0.077 0.000 0.671 442 A CB -0.261 18.683 19.000 -0.093 0.000 0.794 442 A HN 0.281 nan 8.150 nan 0.000 0.459 443 N N 1.859 120.530 118.700 -0.048 0.000 3.298 443 N HA 0.091 4.860 4.740 0.048 0.000 0.292 443 N C -0.910 174.592 175.510 -0.013 0.000 1.271 443 N CA 0.025 53.057 53.050 -0.030 0.000 1.184 443 N CB 0.018 38.488 38.487 -0.029 0.000 1.452 443 N HN 0.611 nan 8.380 nan 0.000 0.534 444 E N -0.901 119.292 120.200 -0.012 0.000 2.360 444 E HA 0.356 4.735 4.350 0.048 0.000 0.269 444 E C 0.958 177.561 176.600 0.004 0.000 1.022 444 E CA -0.231 56.169 56.400 -0.001 0.000 0.887 444 E CB 0.753 30.451 29.700 -0.004 0.000 0.990 444 E HN 0.379 nan 8.360 nan 0.000 0.426 445 G N 2.136 110.944 108.800 0.013 0.000 2.238 445 G HA2 -0.259 3.730 3.960 0.048 0.000 0.217 445 G HA3 -0.259 3.730 3.960 0.048 0.000 0.217 445 G C -0.141 174.774 174.900 0.024 0.000 0.996 445 G CA -0.171 44.938 45.100 0.016 0.000 0.632 445 G HN 0.444 nan 8.290 nan 0.000 0.503 446 L N 3.543 124.781 121.223 0.026 0.000 2.363 446 L HA 0.670 5.039 4.340 0.048 0.000 0.286 446 L C 0.901 177.811 176.870 0.067 0.000 1.106 446 L CA 0.664 55.526 54.840 0.036 0.000 0.859 446 L CB 0.225 42.300 42.059 0.026 0.000 1.223 446 L HN 0.531 nan 8.230 nan 0.000 0.446 447 T N 0.505 115.109 114.554 0.084 0.000 2.927 447 T HA 0.164 4.543 4.350 0.048 0.000 0.286 447 T C 0.792 175.606 174.700 0.190 0.000 1.040 447 T CA -0.607 61.577 62.100 0.140 0.000 1.010 447 T CB 0.580 69.526 68.868 0.131 0.000 1.177 447 T HN 0.654 nan 8.240 nan 0.000 0.546 448 W N 1.114 122.469 121.300 0.091 0.000 2.364 448 W HA -0.138 4.545 4.660 0.038 0.000 0.281 448 W C 0.589 177.182 176.519 0.123 0.000 1.219 448 W CA 1.302 58.719 57.345 0.121 0.000 1.220 448 W CB -0.404 29.115 29.460 0.098 0.000 1.127 448 W HN 0.620 nan 8.180 nan 0.000 0.556 449 N N 0.175 118.983 118.700 0.179 0.000 2.467 449 N HA -0.082 4.687 4.740 0.048 0.000 0.184 449 N C 0.622 176.139 175.510 0.012 0.000 1.106 449 N CA 1.276 54.376 53.050 0.084 0.000 0.892 449 N CB -0.065 38.496 38.487 0.123 0.000 0.969 449 N HN 0.057 nan 8.380 nan 0.000 0.454 450 S N -0.620 115.080 115.700 0.001 0.000 2.558 450 S HA 0.342 4.841 4.470 0.048 0.000 0.238 450 S C 0.757 175.332 174.600 -0.042 0.000 1.183 450 S CA -0.523 57.662 58.200 -0.025 0.000 1.185 450 S CB -0.389 62.808 63.200 -0.004 0.000 1.003 450 S HN 0.061 nan 8.310 nan 0.000 0.478 451 L N 0.235 121.417 121.223 -0.069 0.000 2.529 451 L HA 0.305 4.675 4.340 0.048 0.000 0.223 451 L C 1.106 177.872 176.870 -0.174 0.000 1.113 451 L CA 0.085 54.927 54.840 0.003 0.000 0.861 451 L CB 0.000 42.089 42.059 0.049 0.000 1.012 451 L HN 0.323 nan 8.230 nan 0.000 0.461 452 K N 0.662 120.803 120.400 -0.433 0.000 2.448 452 K HA -0.102 4.247 4.320 0.048 0.000 0.278 452 K C 0.280 176.611 176.600 -0.449 0.000 1.009 452 K CA 0.530 56.310 56.287 -0.845 0.000 0.995 452 K CB 0.344 32.494 32.500 -0.584 0.000 0.917 452 K HN 0.004 nan 8.250 nan 0.000 0.481 453 D N 0.823 120.953 120.400 -0.451 0.000 3.046 453 D HA -0.174 4.495 4.640 0.048 0.000 0.210 453 D C -0.568 175.716 176.300 -0.027 0.000 1.124 453 D CA 1.257 55.151 54.000 -0.176 0.000 0.986 453 D CB -0.407 40.302 40.800 -0.152 0.000 1.118 453 D HN 0.453 nan 8.370 nan 0.000 0.416 454 K N 0.344 120.785 120.400 0.068 0.000 2.209 454 K HA 0.510 4.859 4.320 0.048 0.000 0.238 454 K C 0.714 177.421 176.600 0.179 0.000 1.028 454 K CA -0.310 56.048 56.287 0.118 0.000 0.935 454 K CB 0.588 33.158 32.500 0.118 0.000 1.162 454 K HN -0.005 nan 8.250 nan 0.000 0.485 455 K N 0.599 121.023 120.400 0.040 0.000 2.159 455 K HA 0.376 4.725 4.320 0.048 0.000 0.266 455 K C -0.395 176.080 176.600 -0.209 0.000 0.975 455 K CA -0.501 55.764 56.287 -0.037 0.000 0.865 455 K CB 1.480 33.956 32.500 -0.041 0.000 1.087 455 K HN 0.716 nan 8.250 nan 0.000 0.446 456 S N 0.293 115.806 115.700 -0.312 0.000 2.570 456 S HA 0.555 5.054 4.470 0.048 0.000 0.286 456 S C -0.710 173.702 174.600 -0.312 0.000 1.099 456 S CA -0.892 57.009 58.200 -0.499 0.000 0.913 456 S CB 1.137 63.727 63.200 -1.017 0.000 1.085 456 S HN 0.606 nan 8.310 nan 0.000 0.480 457 c N 3.343 121.691 118.600 -0.420 0.000 2.322 457 c HA 0.655 5.254 4.570 0.048 0.000 0.324 457 c C -0.261 173.680 174.090 -0.247 0.000 1.249 457 c CA -0.569 55.606 56.329 -0.256 0.000 1.453 457 c CB -0.749 41.601 42.510 -0.267 0.000 2.145 457 c HN 0.883 nan 8.230 nan 0.000 0.466 458 H N 1.132 120.293 119.070 0.152 0.000 2.621 458 H HA 0.295 4.882 4.556 0.052 0.000 0.360 458 H C 1.001 176.413 175.328 0.138 0.000 1.163 458 H CA -0.059 56.138 56.048 0.248 0.000 1.194 458 H CB 1.947 31.927 29.762 0.363 0.000 1.649 458 H HN 0.671 nan 8.280 nan 0.000 0.532 459 T N 0.118 114.801 114.554 0.214 0.000 2.643 459 T HA 0.128 4.507 4.350 0.048 0.000 0.264 459 T C 0.855 175.515 174.700 -0.067 0.000 1.045 459 T CA 0.861 62.938 62.100 -0.038 0.000 1.155 459 T CB 0.116 68.880 68.868 -0.174 0.000 0.863 459 T HN 0.710 nan 8.240 nan 0.000 0.420 460 A N -0.379 122.472 122.820 0.052 0.000 2.583 460 A HA 0.589 4.938 4.320 0.048 0.000 0.292 460 A C -0.813 176.745 177.584 -0.045 0.000 1.045 460 A CA -0.827 51.251 52.037 0.068 0.000 0.672 460 A CB 0.963 20.068 19.000 0.175 0.000 1.283 460 A HN 0.305 nan 8.150 nan 0.000 0.419 461 V N 2.016 121.756 119.914 -0.290 0.000 2.740 461 V HA 0.300 4.450 4.120 0.048 0.000 0.303 461 V C 0.792 176.562 176.094 -0.540 0.000 1.054 461 V CA 1.722 63.491 62.300 -0.886 0.000 1.106 461 V CB 0.738 31.976 31.823 -0.976 0.000 0.957 461 V HN 1.065 nan 8.190 nan 0.000 0.486 462 D N 1.221 121.229 120.400 -0.653 0.000 2.911 462 D HA -0.146 4.523 4.640 0.048 0.000 0.199 462 D C 0.608 176.777 176.300 -0.218 0.000 1.041 462 D CA 1.127 54.984 54.000 -0.237 0.000 1.013 462 D CB -0.483 40.197 40.800 -0.200 0.000 1.093 462 D HN 0.684 nan 8.370 nan 0.000 0.431 463 R N -0.190 120.227 120.500 -0.138 0.000 2.543 463 R HA 0.454 4.823 4.340 0.048 0.000 0.268 463 R C 1.637 177.996 176.300 0.099 0.000 1.067 463 R CA 0.064 56.080 56.100 -0.139 0.000 1.142 463 R CB 0.599 30.821 30.300 -0.131 0.000 1.110 463 R HN -0.076 nan 8.270 nan 0.000 0.549 464 T N 0.997 115.636 114.554 0.141 0.000 2.588 464 T HA -0.183 4.196 4.350 0.048 0.000 0.261 464 T C 1.766 176.572 174.700 0.177 0.000 1.069 464 T CA 1.786 63.993 62.100 0.178 0.000 1.172 464 T CB -0.244 68.666 68.868 0.070 0.000 0.863 464 T HN 0.729 nan 8.240 nan 0.000 0.408 465 A N 1.006 123.994 122.820 0.280 0.000 1.930 465 A HA 0.207 4.557 4.320 0.048 0.000 0.217 465 A C 2.505 180.269 177.584 0.300 0.000 1.175 465 A CA 1.695 53.922 52.037 0.317 0.000 0.627 465 A CB -1.089 18.215 19.000 0.507 0.000 0.815 465 A HN 0.533 nan 8.150 nan 0.000 0.443 466 G N -3.081 105.887 108.800 0.280 0.000 2.623 466 G HA2 0.039 4.028 3.960 0.048 0.000 0.214 466 G HA3 0.039 4.028 3.960 0.048 0.000 0.214 466 G C 1.161 176.316 174.900 0.425 0.000 1.138 466 G CA 0.838 46.141 45.100 0.339 0.000 0.794 466 G HN 0.616 nan 8.290 nan 0.000 0.535 467 W N -0.311 121.019 121.300 0.049 0.000 5.014 467 W HA 0.055 4.746 4.660 0.052 0.000 0.183 467 W C 1.335 177.793 176.519 -0.103 0.000 1.511 467 W CA 0.184 57.496 57.345 -0.054 0.000 2.181 467 W CB -0.313 29.081 29.460 -0.110 0.000 0.906 467 W HN 0.045 nan 8.180 nan 0.000 0.985 468 N N 1.775 120.555 118.700 0.133 0.000 2.061 468 N HA -0.195 4.574 4.740 0.048 0.000 0.193 468 N C 1.512 176.988 175.510 -0.057 0.000 1.030 468 N CA 2.333 55.396 53.050 0.022 0.000 0.856 468 N CB -0.757 37.831 38.487 0.167 0.000 1.023 468 N HN 0.101 nan 8.380 nan 0.000 0.424 469 I N 1.122 121.694 120.570 0.004 0.000 2.113 469 I HA -0.129 4.070 4.170 0.048 0.000 0.238 469 I C -0.565 175.488 176.117 -0.107 0.000 1.070 469 I CA 1.152 62.440 61.300 -0.020 0.000 1.332 469 I CB -2.452 35.554 38.000 0.011 0.000 1.044 469 I HN 0.041 nan 8.210 nan 0.000 0.402 470 P HA -0.132 nan 4.420 nan 0.000 0.214 470 P C 2.076 179.178 177.300 -0.330 0.000 1.163 470 P CA 1.496 64.407 63.100 -0.316 0.000 0.883 470 P CB -0.110 31.061 31.700 -0.882 0.000 0.788 471 M N -1.326 117.943 119.600 -0.552 0.000 2.229 471 M HA 0.012 4.521 4.480 0.048 0.000 0.264 471 M C 2.270 178.339 176.300 -0.384 0.000 1.063 471 M CA 1.816 56.743 55.300 -0.621 0.000 1.114 471 M CB -2.194 29.689 32.600 -1.194 0.000 1.387 471 M HN 0.001 nan 8.290 nan 0.000 0.420 472 G N 0.770 109.396 108.800 -0.290 0.000 2.440 472 G HA2 -0.172 3.817 3.960 0.048 0.000 0.218 472 G HA3 -0.172 3.817 3.960 0.048 0.000 0.218 472 G C 1.679 176.517 174.900 -0.102 0.000 1.154 472 G CA 0.580 45.585 45.100 -0.158 0.000 0.767 472 G HN 0.417 nan 8.290 nan 0.000 0.552 473 L N -0.167 121.016 121.223 -0.067 0.000 2.141 473 L HA 0.088 4.457 4.340 0.048 0.000 0.209 473 L C 2.756 179.635 176.870 0.015 0.000 1.094 473 L CA 0.502 55.355 54.840 0.022 0.000 0.763 473 L CB -0.219 41.920 42.059 0.133 0.000 0.908 473 L HN 0.193 nan 8.230 nan 0.000 0.437 474 I N -1.381 119.120 120.570 -0.115 0.000 2.333 474 I HA -0.188 4.011 4.170 0.048 0.000 0.246 474 I C 2.421 178.369 176.117 -0.281 0.000 1.106 474 I CA 0.505 61.615 61.300 -0.317 0.000 1.411 474 I CB -0.041 37.529 38.000 -0.717 0.000 1.082 474 I HN -0.056 nan 8.210 nan 0.000 0.420 475 V N 1.505 121.301 119.914 -0.197 0.000 2.324 475 V HA -0.342 3.807 4.120 0.048 0.000 0.250 475 V C 2.184 178.241 176.094 -0.061 0.000 1.060 475 V CA 2.135 64.379 62.300 -0.093 0.000 1.042 475 V CB -0.814 30.990 31.823 -0.031 0.000 0.650 475 V HN 0.460 nan 8.190 nan 0.000 0.450 476 N N -0.093 118.576 118.700 -0.051 0.000 2.084 476 N HA -0.174 4.595 4.740 0.048 0.000 0.190 476 N C 1.922 177.426 175.510 -0.010 0.000 1.030 476 N CA 1.492 54.529 53.050 -0.023 0.000 0.849 476 N CB -0.351 38.127 38.487 -0.015 0.000 1.012 476 N HN 0.589 nan 8.380 nan 0.000 0.423 477 Q N -0.940 118.857 119.800 -0.004 0.000 2.297 477 Q HA 0.057 4.426 4.340 0.048 0.000 0.204 477 Q C 1.124 177.128 176.000 0.007 0.000 0.962 477 Q CA 1.002 56.820 55.803 0.026 0.000 0.879 477 Q CB 0.166 28.956 28.738 0.087 0.000 0.947 477 Q HN 0.268 nan 8.270 nan 0.000 0.462 478 T N -0.990 113.546 114.554 -0.030 0.000 3.037 478 T HA 0.112 4.491 4.350 0.048 0.000 0.251 478 T C 0.898 175.596 174.700 -0.003 0.000 1.079 478 T CA 0.564 62.657 62.100 -0.012 0.000 1.067 478 T CB 0.234 69.079 68.868 -0.038 0.000 0.948 478 T HN 0.517 nan 8.240 nan 0.000 0.496 479 G N 2.332 111.127 108.800 -0.009 0.000 2.395 479 G HA2 -0.204 3.785 3.960 0.048 0.000 0.300 479 G HA3 -0.204 3.785 3.960 0.048 0.000 0.300 479 G C 0.125 175.023 174.900 -0.004 0.000 0.998 479 G CA 0.730 45.828 45.100 -0.004 0.000 1.046 479 G HN 0.757 nan 8.290 nan 0.000 0.513 480 S N -2.068 113.627 115.700 -0.009 0.000 2.556 480 S HA 0.471 4.970 4.470 0.048 0.000 0.271 480 S C 0.723 175.321 174.600 -0.003 0.000 1.135 480 S CA -0.024 58.171 58.200 -0.008 0.000 0.858 480 S CB 1.262 64.458 63.200 -0.007 0.000 1.114 480 S HN 0.652 nan 8.310 nan 0.000 0.468 481 c N 3.233 121.825 118.600 -0.013 0.000 2.578 481 c HA 0.493 5.092 4.570 0.048 0.000 0.285 481 c C 1.788 175.776 174.090 -0.170 0.000 1.297 481 c CA 0.322 56.645 56.329 -0.011 0.000 1.690 481 c CB -1.853 40.649 42.510 -0.013 0.000 1.773 481 c HN 0.821 nan 8.230 nan 0.000 0.594 482 A N 0.604 123.347 122.820 -0.128 0.000 2.648 482 A HA 0.288 4.637 4.320 0.048 0.000 0.269 482 A C 1.177 178.675 177.584 -0.143 0.000 1.392 482 A CA -0.371 51.558 52.037 -0.180 0.000 1.019 482 A CB -1.055 17.900 19.000 -0.075 0.000 1.009 482 A HN 0.729 nan 8.150 nan 0.000 0.565 483 F N 0.134 120.084 119.950 0.000 0.000 2.449 483 F HA -0.183 4.373 4.527 0.049 0.000 0.299 483 F C 1.467 177.319 175.800 0.086 0.000 1.092 483 F CA 0.903 58.888 58.000 -0.025 0.000 1.446 483 F CB -0.347 38.583 39.000 -0.117 0.000 1.084 483 F HN 0.436 nan 8.300 nan 0.000 0.567 484 D N 0.617 120.995 120.400 -0.038 0.000 2.355 484 D HA -0.112 4.557 4.640 0.048 0.000 0.218 484 D C 0.951 177.330 176.300 0.132 0.000 1.004 484 D CA 0.559 54.645 54.000 0.143 0.000 0.880 484 D CB -0.457 40.346 40.800 0.006 0.000 0.911 484 D HN 0.604 nan 8.370 nan 0.000 0.528 485 E N -1.108 119.145 120.200 0.089 0.000 2.583 485 E HA 0.104 4.483 4.350 0.048 0.000 0.213 485 E C 0.605 177.242 176.600 0.062 0.000 0.989 485 E CA -0.417 56.022 56.400 0.064 0.000 0.991 485 E CB 0.157 29.866 29.700 0.015 0.000 1.040 485 E HN 0.122 nan 8.360 nan 0.000 0.481 486 F N 0.592 120.491 119.950 -0.084 0.000 2.219 486 F HA 0.116 4.668 4.527 0.043 0.000 0.294 486 F C 0.412 176.013 175.800 -0.331 0.000 1.086 486 F CA 0.663 58.507 58.000 -0.261 0.000 1.330 486 F CB 0.373 39.120 39.000 -0.422 0.000 1.047 486 F HN -0.202 nan 8.300 nan 0.000 0.495 487 F N 0.311 120.339 119.950 0.130 0.000 2.399 487 F HA 0.231 4.784 4.527 0.042 0.000 0.328 487 F C 1.780 177.594 175.800 0.023 0.000 1.084 487 F CA -0.328 57.702 58.000 0.049 0.000 1.053 487 F CB 0.992 40.119 39.000 0.212 0.000 1.209 487 F HN -0.105 nan 8.300 nan 0.000 0.502 488 S N 0.616 116.432 115.700 0.194 0.000 2.355 488 S HA -0.000 4.499 4.470 0.048 0.000 0.222 488 S C 0.089 174.772 174.600 0.138 0.000 1.031 488 S CA 0.582 58.847 58.200 0.109 0.000 0.993 488 S CB -0.300 62.934 63.200 0.057 0.000 0.859 488 S HN 0.710 nan 8.310 nan 0.000 0.453 489 Q N -0.394 119.502 119.800 0.161 0.000 2.435 489 Q HA 0.718 5.087 4.340 0.048 0.000 0.282 489 Q C -1.607 174.478 176.000 0.142 0.000 1.020 489 Q CA -0.627 55.260 55.803 0.139 0.000 0.820 489 Q CB 2.468 31.257 28.738 0.085 0.000 1.436 489 Q HN 0.257 nan 8.270 nan 0.000 0.395 490 S N -0.059 115.739 115.700 0.162 0.000 2.732 490 S HA 0.640 5.139 4.470 0.048 0.000 0.293 490 S C -1.492 173.203 174.600 0.160 0.000 1.159 490 S CA -0.714 57.587 58.200 0.168 0.000 0.847 490 S CB 1.808 65.201 63.200 0.321 0.000 1.169 490 S HN 0.724 nan 8.310 nan 0.000 0.501 491 c N 1.999 120.706 118.600 0.179 0.000 2.321 491 c HA 0.829 5.428 4.570 0.048 0.000 0.323 491 c C -0.221 174.042 174.090 0.289 0.000 1.191 491 c CA -0.241 56.204 56.329 0.193 0.000 1.455 491 c CB -1.015 41.584 42.510 0.148 0.000 2.083 491 c HN 0.894 nan 8.230 nan 0.000 0.442 492 A N 7.858 130.826 122.820 0.246 0.000 2.842 492 A HA 0.646 4.995 4.320 0.048 0.000 0.339 492 A C -2.743 174.892 177.584 0.085 0.000 1.177 492 A CA -1.131 51.024 52.037 0.196 0.000 0.797 492 A CB 0.163 19.243 19.000 0.133 0.000 1.094 492 A HN 0.705 nan 8.150 nan 0.000 0.474 493 P HA 0.194 nan 4.420 nan 0.000 0.261 493 P C 1.234 178.564 177.300 0.051 0.000 1.173 493 P CA 2.373 65.556 63.100 0.138 0.000 0.760 493 P CB 0.676 32.547 31.700 0.284 0.000 0.783 494 G N 1.167 109.984 108.800 0.029 0.000 2.213 494 G HA2 -0.096 3.893 3.960 0.048 0.000 0.226 494 G HA3 -0.096 3.893 3.960 0.048 0.000 0.226 494 G C 0.396 175.263 174.900 -0.055 0.000 0.992 494 G CA 0.018 45.108 45.100 -0.016 0.000 0.632 494 G HN 0.839 nan 8.290 nan 0.000 0.511 495 A N -0.033 122.756 122.820 -0.051 0.000 2.242 495 A HA 0.613 4.962 4.320 0.048 0.000 0.304 495 A C 0.300 177.895 177.584 0.018 0.000 1.100 495 A CA 0.457 52.479 52.037 -0.025 0.000 0.860 495 A CB 0.343 19.342 19.000 -0.001 0.000 1.168 495 A HN 0.469 nan 8.150 nan 0.000 0.503 496 D N -0.097 120.324 120.400 0.035 0.000 2.472 496 D HA 0.114 4.783 4.640 0.048 0.000 0.248 496 D C -1.581 174.745 176.300 0.042 0.000 1.174 496 D CA -1.196 52.826 54.000 0.037 0.000 0.883 496 D CB 0.794 41.618 40.800 0.040 0.000 1.149 496 D HN 0.045 nan 8.370 nan 0.000 0.488 497 P HA -0.077 nan 4.420 nan 0.000 0.226 497 P C 0.227 177.553 177.300 0.043 0.000 1.146 497 P CA 1.094 64.217 63.100 0.038 0.000 0.773 497 P CB 0.319 32.036 31.700 0.028 0.000 0.772 498 K N -0.657 119.768 120.400 0.042 0.000 3.123 498 K HA 0.188 4.537 4.320 0.048 0.000 0.209 498 K C 0.278 176.907 176.600 0.048 0.000 1.132 498 K CA 0.041 56.354 56.287 0.043 0.000 0.992 498 K CB 0.881 33.401 32.500 0.033 0.000 0.773 498 K HN 0.120 nan 8.250 nan 0.000 0.458 499 S N -0.182 115.554 115.700 0.059 0.000 2.713 499 S HA 0.273 4.772 4.470 0.048 0.000 0.277 499 S C 1.166 175.817 174.600 0.086 0.000 1.168 499 S CA -0.662 57.581 58.200 0.070 0.000 0.994 499 S CB 1.316 64.564 63.200 0.079 0.000 1.054 499 S HN 0.426 nan 8.310 nan 0.000 0.555 500 R N -0.155 120.406 120.500 0.100 0.000 2.275 500 R HA 0.259 4.628 4.340 0.048 0.000 0.199 500 R C 1.384 177.774 176.300 0.150 0.000 0.989 500 R CA 0.508 56.677 56.100 0.115 0.000 1.016 500 R CB -0.846 29.524 30.300 0.117 0.000 0.918 500 R HN 0.572 nan 8.270 nan 0.000 0.473 501 L N -0.035 121.289 121.223 0.169 0.000 2.622 501 L HA 0.007 4.376 4.340 0.048 0.000 0.233 501 L C 0.894 177.862 176.870 0.163 0.000 1.156 501 L CA 0.184 55.146 54.840 0.203 0.000 0.866 501 L CB 0.117 42.312 42.059 0.225 0.000 0.980 501 L HN 0.396 nan 8.230 nan 0.000 0.448 502 c N -1.996 116.681 118.600 0.129 0.000 3.882 502 c HA 0.282 4.881 4.570 0.048 0.000 0.340 502 c C 2.584 176.740 174.090 0.110 0.000 1.563 502 c CA -0.116 56.283 56.329 0.117 0.000 1.870 502 c CB 0.069 42.633 42.510 0.090 0.000 2.795 502 c HN 0.551 nan 8.230 nan 0.000 0.692 503 A N 0.930 123.812 122.820 0.104 0.000 2.054 503 A HA -0.194 4.155 4.320 0.048 0.000 0.223 503 A C 1.727 179.364 177.584 0.088 0.000 1.169 503 A CA 1.846 53.935 52.037 0.087 0.000 0.655 503 A CB -0.449 18.601 19.000 0.084 0.000 0.812 503 A HN 0.664 nan 8.150 nan 0.000 0.462 504 L N -1.495 119.789 121.223 0.101 0.000 2.664 504 L HA 0.107 4.476 4.340 0.048 0.000 0.233 504 L C 0.340 177.323 176.870 0.189 0.000 1.113 504 L CA -0.648 54.252 54.840 0.100 0.000 0.896 504 L CB 0.058 42.139 42.059 0.036 0.000 1.163 504 L HN 0.271 nan 8.230 nan 0.000 0.497 505 c N 0.558 119.273 118.600 0.192 0.000 2.652 505 c HA 0.387 4.986 4.570 0.048 0.000 0.412 505 c C 1.679 175.856 174.090 0.144 0.000 1.294 505 c CA 0.026 56.498 56.329 0.237 0.000 2.127 505 c CB 1.078 43.693 42.510 0.174 0.000 2.691 505 c HN 0.539 nan 8.230 nan 0.000 0.615 506 A N 1.709 124.559 122.820 0.050 0.000 2.324 506 A HA 0.581 4.930 4.320 0.048 0.000 0.220 506 A C 1.112 178.653 177.584 -0.073 0.000 1.209 506 A CA 0.976 52.980 52.037 -0.055 0.000 0.918 506 A CB -0.703 18.176 19.000 -0.201 0.000 0.959 506 A HN 2.037 nan 8.150 nan 0.000 0.507 507 G N 0.840 109.604 108.800 -0.060 0.000 2.645 507 G HA2 -0.098 3.891 3.960 0.048 0.000 0.239 507 G HA3 -0.098 3.891 3.960 0.048 0.000 0.239 507 G C -0.363 174.495 174.900 -0.070 0.000 1.331 507 G CA 0.095 45.168 45.100 -0.045 0.000 0.890 507 G HN 1.039 nan 8.290 nan 0.000 0.572 508 D N -0.323 120.048 120.400 -0.049 0.000 2.466 508 D HA 0.440 5.109 4.640 0.048 0.000 0.262 508 D C 1.281 177.557 176.300 -0.041 0.000 1.177 508 D CA 0.313 54.285 54.000 -0.046 0.000 1.035 508 D CB -0.060 40.721 40.800 -0.032 0.000 1.105 508 D HN 0.557 nan 8.370 nan 0.000 0.551 509 D N -0.327 120.055 120.400 -0.031 0.000 2.160 509 D HA -0.290 4.379 4.640 0.048 0.000 0.189 509 D C 1.479 177.767 176.300 -0.019 0.000 1.003 509 D CA 1.509 55.496 54.000 -0.023 0.000 0.846 509 D CB -0.320 40.474 40.800 -0.010 0.000 0.949 509 D HN 0.404 nan 8.370 nan 0.000 0.446 510 Q N 0.115 119.906 119.800 -0.015 0.000 2.557 510 Q HA 0.046 4.415 4.340 0.048 0.000 0.217 510 Q C 1.223 177.216 176.000 -0.012 0.000 0.978 510 Q CA 0.712 56.509 55.803 -0.011 0.000 0.950 510 Q CB 0.167 28.900 28.738 -0.009 0.000 0.991 510 Q HN 0.594 nan 8.270 nan 0.000 0.533 511 G N 0.849 109.639 108.800 -0.018 0.000 2.168 511 G HA2 -0.281 3.708 3.960 0.048 0.000 0.257 511 G HA3 -0.281 3.708 3.960 0.048 0.000 0.257 511 G C 0.131 175.023 174.900 -0.013 0.000 0.997 511 G CA 0.229 45.319 45.100 -0.016 0.000 0.708 511 G HN 0.291 nan 8.290 nan 0.000 0.520 512 L N -0.825 120.389 121.223 -0.015 0.000 2.387 512 L HA 0.565 4.935 4.340 0.048 0.000 0.266 512 L C 1.035 177.895 176.870 -0.017 0.000 1.059 512 L CA -0.386 54.446 54.840 -0.013 0.000 0.801 512 L CB 0.771 42.822 42.059 -0.014 0.000 1.223 512 L HN 0.065 nan 8.230 nan 0.000 0.456 513 D N 0.180 120.571 120.400 -0.015 0.000 3.012 513 D HA -0.183 4.486 4.640 0.048 0.000 0.222 513 D C 0.349 176.643 176.300 -0.010 0.000 1.167 513 D CA 0.940 54.929 54.000 -0.018 0.000 0.854 513 D CB -0.603 40.180 40.800 -0.029 0.000 1.107 513 D HN 0.528 nan 8.370 nan 0.000 0.421 514 K N 0.203 120.602 120.400 -0.001 0.000 2.405 514 K HA 0.069 4.418 4.320 0.048 0.000 0.273 514 K C 0.712 177.330 176.600 0.029 0.000 1.116 514 K CA 0.833 57.128 56.287 0.013 0.000 1.155 514 K CB -0.189 32.323 32.500 0.020 0.000 0.858 514 K HN 0.466 nan 8.250 nan 0.000 0.477 515 c N 2.837 121.465 118.600 0.046 0.000 4.475 515 c HA -0.167 4.432 4.570 0.048 0.000 0.280 515 c C 0.430 174.549 174.090 0.048 0.000 1.338 515 c CA 0.229 56.600 56.329 0.071 0.000 1.893 515 c CB -2.649 39.906 42.510 0.076 0.000 1.299 515 c HN 0.686 nan 8.230 nan 0.000 0.767 516 V N -0.828 119.094 119.914 0.014 0.000 2.924 516 V HA 0.538 4.687 4.120 0.048 0.000 0.305 516 V C -1.310 174.760 176.094 -0.040 0.000 1.073 516 V CA -0.646 61.641 62.300 -0.021 0.000 1.098 516 V CB 0.645 32.435 31.823 -0.055 0.000 1.000 516 V HN 0.368 nan 8.190 nan 0.000 0.484 517 P HA 0.312 nan 4.420 nan 0.000 0.205 517 P C -1.145 175.821 177.300 -0.555 0.000 1.858 517 P CA 0.006 63.037 63.100 -0.116 0.000 0.998 517 P CB -0.483 31.257 31.700 0.067 0.000 1.875 518 N N -1.813 116.418 118.700 -0.782 0.000 2.853 518 N HA 0.165 4.934 4.740 0.048 0.000 0.258 518 N C 0.474 175.533 175.510 -0.751 0.000 1.444 518 N CA -0.795 51.729 53.050 -0.878 0.000 0.837 518 N CB 0.038 38.302 38.487 -0.370 0.000 1.489 518 N HN -0.209 nan 8.380 nan 0.000 0.529 519 S N -1.309 114.165 115.700 -0.377 0.000 2.603 519 S HA -0.004 4.495 4.470 0.048 0.000 0.229 519 S C 0.825 175.417 174.600 -0.013 0.000 0.972 519 S CA 0.124 58.304 58.200 -0.035 0.000 0.935 519 S CB -0.522 62.739 63.200 0.101 0.000 0.769 519 S HN 0.549 nan 8.310 nan 0.000 0.536 520 K N 1.088 121.446 120.400 -0.071 0.000 2.097 520 K HA -0.018 4.331 4.320 0.048 0.000 0.205 520 K C 0.877 177.456 176.600 -0.035 0.000 1.050 520 K CA 0.942 57.204 56.287 -0.042 0.000 0.938 520 K CB -0.234 32.234 32.500 -0.053 0.000 0.718 520 K HN 0.486 nan 8.250 nan 0.000 0.442 521 E N 2.516 122.698 120.200 -0.030 0.000 2.415 521 E HA -0.101 4.278 4.350 0.048 0.000 0.263 521 E C 0.745 177.350 176.600 0.008 0.000 0.995 521 E CA 0.383 56.785 56.400 0.003 0.000 0.915 521 E CB 1.028 30.765 29.700 0.062 0.000 0.951 521 E HN 0.038 nan 8.360 nan 0.000 0.449 522 K N 3.591 123.914 120.400 -0.128 0.000 2.148 522 K HA -0.147 4.202 4.320 0.048 0.000 0.204 522 K C 0.182 176.643 176.600 -0.232 0.000 1.050 522 K CA 1.079 57.202 56.287 -0.273 0.000 0.942 522 K CB -0.011 32.166 32.500 -0.537 0.000 0.724 522 K HN 0.598 nan 8.250 nan 0.000 0.446 523 Y N -0.382 119.926 120.300 0.013 0.000 2.658 523 Y HA 0.133 4.714 4.550 0.052 0.000 0.276 523 Y C -0.430 175.502 175.900 0.053 0.000 1.167 523 Y CA -1.344 56.750 58.100 -0.011 0.000 1.230 523 Y CB -0.639 37.810 38.460 -0.018 0.000 1.144 523 Y HN 0.029 nan 8.280 nan 0.000 0.529 524 Y N 1.080 121.449 120.300 0.115 0.000 2.346 524 Y HA 0.477 5.058 4.550 0.052 0.000 0.330 524 Y C 0.972 176.925 175.900 0.088 0.000 1.178 524 Y CA 0.619 58.774 58.100 0.092 0.000 1.331 524 Y CB 0.328 38.823 38.460 0.058 0.000 1.253 524 Y HN 0.428 nan 8.280 nan 0.000 0.529 525 G N 3.933 112.070 108.800 -1.105 0.000 2.796 525 G HA2 -0.349 3.640 3.960 0.048 0.000 0.226 525 G HA3 -0.349 3.640 3.960 0.048 0.000 0.226 525 G C -0.118 174.608 174.900 -0.291 0.000 1.381 525 G CA 0.141 44.732 45.100 -0.849 0.000 0.867 525 G HN 0.764 nan 8.290 nan 0.000 0.552 526 Y N 0.290 120.542 120.300 -0.079 0.000 2.097 526 Y HA -0.115 4.463 4.550 0.047 0.000 0.282 526 Y C 3.474 179.415 175.900 0.068 0.000 1.152 526 Y CA 2.618 60.715 58.100 -0.005 0.000 1.136 526 Y CB -1.049 37.391 38.460 -0.035 0.000 0.975 526 Y HN 0.600 nan 8.280 nan 0.000 0.498 527 T N -0.720 113.993 114.554 0.265 0.000 2.746 527 T HA -0.145 4.234 4.350 0.048 0.000 0.267 527 T C 2.251 177.060 174.700 0.182 0.000 1.039 527 T CA 1.426 63.701 62.100 0.292 0.000 1.142 527 T CB -0.949 68.105 68.868 0.309 0.000 0.866 527 T HN 0.577 nan 8.240 nan 0.000 0.444 528 G N 1.023 109.889 108.800 0.110 0.000 2.402 528 G HA2 0.015 4.004 3.960 0.048 0.000 0.216 528 G HA3 0.015 4.004 3.960 0.048 0.000 0.216 528 G C 1.841 176.792 174.900 0.085 0.000 1.162 528 G CA 0.781 45.937 45.100 0.092 0.000 0.777 528 G HN 0.567 nan 8.290 nan 0.000 0.539 529 A N 0.219 123.079 122.820 0.067 0.000 1.933 529 A HA 0.067 4.416 4.320 0.048 0.000 0.218 529 A C 2.144 179.730 177.584 0.003 0.000 1.175 529 A CA 1.520 53.569 52.037 0.018 0.000 0.628 529 A CB -0.485 18.552 19.000 0.063 0.000 0.814 529 A HN 0.392 nan 8.150 nan 0.000 0.444 530 F N 0.309 120.230 119.950 -0.049 0.000 2.206 530 F HA 0.003 4.554 4.527 0.040 0.000 0.298 530 F C 2.234 177.983 175.800 -0.084 0.000 1.090 530 F CA 1.392 59.368 58.000 -0.039 0.000 1.323 530 F CB -0.221 38.808 39.000 0.048 0.000 1.028 530 F HN 0.192 nan 8.300 nan 0.000 0.492 531 R N -0.480 119.832 120.500 -0.313 0.000 2.152 531 R HA -0.202 4.167 4.340 0.048 0.000 0.232 531 R C 2.478 178.520 176.300 -0.430 0.000 1.117 531 R CA 1.460 57.139 56.100 -0.702 0.000 0.981 531 R CB -1.051 28.598 30.300 -1.085 0.000 0.870 531 R HN 0.531 nan 8.270 nan 0.000 0.451 532 c N 0.192 118.504 118.600 -0.480 0.000 2.457 532 c HA 0.001 4.600 4.570 0.048 0.000 0.278 532 c C 2.441 176.247 174.090 -0.473 0.000 1.309 532 c CA 0.538 56.388 56.329 -0.798 0.000 1.735 532 c CB -0.891 41.107 42.510 -0.853 0.000 1.992 532 c HN 0.646 nan 8.230 nan 0.000 0.493 533 L N 1.800 122.800 121.223 -0.371 0.000 2.127 533 L HA 0.300 4.669 4.340 0.048 0.000 0.203 533 L C 2.631 179.371 176.870 -0.216 0.000 1.080 533 L CA 2.140 56.819 54.840 -0.268 0.000 0.768 533 L CB -0.848 41.076 42.059 -0.226 0.000 0.924 533 L HN 0.260 nan 8.230 nan 0.000 0.444 534 A N -0.367 122.270 122.820 -0.306 0.000 1.948 534 A HA -0.229 4.120 4.320 0.048 0.000 0.220 534 A C 2.043 179.605 177.584 -0.038 0.000 1.177 534 A CA 2.061 54.022 52.037 -0.127 0.000 0.636 534 A CB -0.615 18.352 19.000 -0.055 0.000 0.815 534 A HN 0.664 nan 8.150 nan 0.000 0.449 535 E N -0.814 119.341 120.200 -0.076 0.000 2.465 535 E HA 0.061 4.440 4.350 0.048 0.000 0.191 535 E C -0.569 176.001 176.600 -0.050 0.000 1.053 535 E CA 0.122 56.511 56.400 -0.018 0.000 0.869 535 E CB 0.168 29.880 29.700 0.020 0.000 0.977 535 E HN 0.434 nan 8.360 nan 0.000 0.483 536 D N -0.330 120.014 120.400 -0.093 0.000 2.981 536 D HA -0.155 4.514 4.640 0.048 0.000 0.223 536 D C 0.932 177.176 176.300 -0.094 0.000 1.151 536 D CA 0.355 54.301 54.000 -0.089 0.000 0.827 536 D CB -1.234 39.531 40.800 -0.058 0.000 1.101 536 D HN 0.137 nan 8.370 nan 0.000 0.426 537 V N -0.481 119.348 119.914 -0.142 0.000 2.346 537 V HA 0.047 4.196 4.120 0.048 0.000 0.244 537 V C 1.831 177.830 176.094 -0.159 0.000 1.037 537 V CA 1.947 64.160 62.300 -0.146 0.000 1.029 537 V CB 0.104 31.787 31.823 -0.234 0.000 0.663 537 V HN 0.348 nan 8.190 nan 0.000 0.454 538 G N -1.229 107.443 108.800 -0.214 0.000 2.491 538 G HA2 0.331 4.320 3.960 0.048 0.000 0.327 538 G HA3 0.331 4.320 3.960 0.048 0.000 0.327 538 G C -0.094 174.711 174.900 -0.158 0.000 1.189 538 G CA -0.189 44.795 45.100 -0.192 0.000 0.956 538 G HN 0.153 nan 8.290 nan 0.000 0.491 539 D N -1.388 118.926 120.400 -0.144 0.000 2.271 539 D HA 0.029 4.698 4.640 0.048 0.000 0.206 539 D C 0.845 177.063 176.300 -0.137 0.000 0.967 539 D CA 0.922 54.858 54.000 -0.108 0.000 0.867 539 D CB 1.007 41.769 40.800 -0.064 0.000 0.960 539 D HN 0.215 nan 8.370 nan 0.000 0.509 540 V N -0.942 118.830 119.914 -0.237 0.000 3.087 540 V HA 0.747 4.896 4.120 0.048 0.000 0.306 540 V C -1.963 173.817 176.094 -0.522 0.000 1.187 540 V CA -0.777 61.323 62.300 -0.334 0.000 0.999 540 V CB 2.195 33.802 31.823 -0.359 0.000 1.049 540 V HN 0.004 nan 8.190 nan 0.000 0.431 541 A N 4.460 126.980 122.820 -0.500 0.000 2.371 541 A HA 0.908 5.257 4.320 0.048 0.000 0.311 541 A C -1.429 175.863 177.584 -0.486 0.000 1.068 541 A CA -0.409 51.370 52.037 -0.431 0.000 0.744 541 A CB 1.276 20.194 19.000 -0.137 0.000 1.239 541 A HN 0.894 nan 8.150 nan 0.000 0.435 542 F N 2.739 122.673 119.950 -0.027 0.000 2.293 542 F HA 0.490 5.043 4.527 0.045 0.000 0.370 542 F C 0.685 176.568 175.800 0.139 0.000 1.090 542 F CA -0.336 57.707 58.000 0.072 0.000 1.133 542 F CB 1.294 40.334 39.000 0.067 0.000 1.360 542 F HN 0.537 nan 8.300 nan 0.000 0.489 543 V N -0.046 120.044 119.914 0.293 0.000 3.856 543 V HA 0.698 4.847 4.120 0.048 0.000 0.302 543 V C -0.705 175.550 176.094 0.268 0.000 1.389 543 V CA -1.252 61.242 62.300 0.324 0.000 0.964 543 V CB 1.735 33.696 31.823 0.229 0.000 1.227 543 V HN 0.456 nan 8.190 nan 0.000 0.474 544 K N -0.582 119.879 120.400 0.101 0.000 2.295 544 K HA 0.521 4.870 4.320 0.048 0.000 0.239 544 K C 0.572 177.147 176.600 -0.042 0.000 0.991 544 K CA -0.151 56.151 56.287 0.025 0.000 0.845 544 K CB 1.685 34.057 32.500 -0.213 0.000 1.197 544 K HN 0.576 nan 8.250 nan 0.000 0.441 545 N N 1.120 119.829 118.700 0.014 0.000 2.060 545 N HA -0.263 4.506 4.740 0.048 0.000 0.195 545 N C 0.542 176.073 175.510 0.035 0.000 1.028 545 N CA 2.551 55.629 53.050 0.047 0.000 0.861 545 N CB -0.278 38.235 38.487 0.043 0.000 1.029 545 N HN 0.746 nan 8.380 nan 0.000 0.428 546 D N -1.421 118.917 120.400 -0.103 0.000 2.149 546 D HA -0.129 4.540 4.640 0.048 0.000 0.198 546 D C 1.700 177.927 176.300 -0.121 0.000 0.990 546 D CA 1.714 55.637 54.000 -0.129 0.000 0.839 546 D CB -0.425 40.224 40.800 -0.252 0.000 0.948 546 D HN 0.338 nan 8.370 nan 0.000 0.460 547 T N -0.010 114.399 114.554 -0.241 0.000 2.746 547 T HA -0.135 4.244 4.350 0.048 0.000 0.267 547 T C 2.205 176.593 174.700 -0.520 0.000 1.039 547 T CA 0.747 62.656 62.100 -0.320 0.000 1.142 547 T CB -0.458 68.241 68.868 -0.282 0.000 0.866 547 T HN -0.005 nan 8.240 nan 0.000 0.444 548 V N 0.089 119.654 119.914 -0.582 0.000 2.282 548 V HA -0.234 3.915 4.120 0.048 0.000 0.249 548 V C 2.172 177.932 176.094 -0.557 0.000 1.057 548 V CA 1.735 63.550 62.300 -0.809 0.000 1.032 548 V CB -0.808 30.707 31.823 -0.514 0.000 0.645 548 V HN 0.589 nan 8.190 nan 0.000 0.447 549 W N 0.206 121.318 121.300 -0.313 0.000 2.358 549 W HA -0.090 4.590 4.660 0.033 0.000 0.303 549 W C 2.522 178.930 176.519 -0.186 0.000 1.208 549 W CA 1.298 58.524 57.345 -0.198 0.000 1.274 549 W CB -0.493 28.877 29.460 -0.149 0.000 1.138 549 W HN 0.231 nan 8.180 nan 0.000 0.515 550 E N -0.461 119.737 120.200 -0.002 0.000 2.347 550 E HA -0.104 4.275 4.350 0.048 0.000 0.196 550 E C 0.931 177.483 176.600 -0.079 0.000 1.008 550 E CA 0.656 57.033 56.400 -0.037 0.000 0.852 550 E CB -0.186 29.478 29.700 -0.059 0.000 0.783 550 E HN 0.303 nan 8.360 nan 0.000 0.505 551 N N 0.522 119.131 118.700 -0.153 0.000 2.238 551 N HA 0.025 4.794 4.740 0.048 0.000 0.235 551 N C -0.465 174.998 175.510 -0.080 0.000 1.209 551 N CA 0.235 53.211 53.050 -0.124 0.000 0.879 551 N CB 1.363 39.845 38.487 -0.008 0.000 1.136 551 N HN 0.054 nan 8.380 nan 0.000 0.517 552 T N -2.151 112.337 114.554 -0.109 0.000 2.930 552 T HA 0.410 4.789 4.350 0.048 0.000 0.290 552 T C 0.202 174.870 174.700 -0.053 0.000 1.052 552 T CA -0.463 61.607 62.100 -0.050 0.000 1.017 552 T CB 1.831 70.660 68.868 -0.067 0.000 1.137 552 T HN -0.032 nan 8.240 nan 0.000 0.511 553 N N -0.023 118.661 118.700 -0.026 0.000 2.780 553 N HA -0.127 4.643 4.740 0.048 0.000 0.248 553 N C 1.031 176.526 175.510 -0.024 0.000 1.102 553 N CA 1.733 54.768 53.050 -0.025 0.000 0.697 553 N CB -1.659 36.809 38.487 -0.033 0.000 1.028 553 N HN 1.740 nan 8.380 nan 0.000 0.554 554 G N -1.106 107.671 108.800 -0.037 0.000 2.168 554 G HA2 -0.408 3.581 3.960 0.048 0.000 0.263 554 G HA3 -0.408 3.581 3.960 0.048 0.000 0.263 554 G C 0.788 175.662 174.900 -0.043 0.000 0.977 554 G CA 0.904 45.979 45.100 -0.042 0.000 0.659 554 G HN 0.489 nan 8.290 nan 0.000 0.533 555 E N 0.431 120.606 120.200 -0.042 0.000 2.204 555 E HA 0.159 4.538 4.350 0.048 0.000 0.194 555 E C 1.414 177.983 176.600 -0.052 0.000 0.989 555 E CA 1.219 57.600 56.400 -0.032 0.000 0.824 555 E CB 0.050 29.742 29.700 -0.013 0.000 0.756 555 E HN 0.670 nan 8.360 nan 0.000 0.477 556 S N -1.311 114.334 115.700 -0.091 0.000 2.532 556 S HA 0.258 4.757 4.470 0.048 0.000 0.299 556 S C 0.571 175.083 174.600 -0.147 0.000 1.105 556 S CA -0.102 58.028 58.200 -0.118 0.000 1.018 556 S CB 1.358 64.458 63.200 -0.166 0.000 1.021 556 S HN 0.121 nan 8.310 nan 0.000 0.483 557 T N 2.023 116.513 114.554 -0.106 0.000 3.169 557 T HA 0.403 4.782 4.350 0.048 0.000 0.250 557 T C 0.713 175.345 174.700 -0.114 0.000 1.111 557 T CA 0.228 62.275 62.100 -0.089 0.000 1.010 557 T CB -0.367 68.473 68.868 -0.047 0.000 0.984 557 T HN 0.855 nan 8.240 nan 0.000 0.537 558 A N 1.853 124.556 122.820 -0.196 0.000 2.371 558 A HA 0.346 4.696 4.320 0.048 0.000 0.257 558 A C 1.333 178.753 177.584 -0.273 0.000 1.089 558 A CA -0.243 51.662 52.037 -0.220 0.000 0.794 558 A CB 0.338 19.150 19.000 -0.312 0.000 1.029 558 A HN 0.508 nan 8.150 nan 0.000 0.488 559 D N 2.057 122.410 120.400 -0.079 0.000 2.126 559 D HA -0.246 4.423 4.640 0.048 0.000 0.190 559 D C 1.532 177.854 176.300 0.037 0.000 1.001 559 D CA 2.098 56.107 54.000 0.016 0.000 0.841 559 D CB -0.442 40.421 40.800 0.106 0.000 0.949 559 D HN 0.951 nan 8.370 nan 0.000 0.446 560 W N 1.082 122.414 121.300 0.054 0.000 2.699 560 W HA 0.439 5.125 4.660 0.044 0.000 0.249 560 W C 1.259 177.820 176.519 0.070 0.000 1.280 560 W CA 0.661 58.041 57.345 0.058 0.000 1.345 560 W CB -0.244 29.258 29.460 0.070 0.000 1.128 560 W HN 0.006 nan 8.180 nan 0.000 0.642 561 A N 1.246 123.727 122.820 -0.565 0.000 2.427 561 A HA 0.077 4.426 4.320 0.048 0.000 0.225 561 A C 1.954 179.365 177.584 -0.288 0.000 1.257 561 A CA 0.285 51.956 52.037 -0.610 0.000 0.985 561 A CB -0.210 17.940 19.000 -1.417 0.000 1.136 561 A HN 0.215 nan 8.150 nan 0.000 0.538 562 K N -0.082 120.181 120.400 -0.228 0.000 2.360 562 K HA 0.012 4.361 4.320 0.048 0.000 0.201 562 K C 0.519 177.081 176.600 -0.064 0.000 1.046 562 K CA 1.447 57.656 56.287 -0.130 0.000 0.945 562 K CB -0.148 32.291 32.500 -0.101 0.000 0.750 562 K HN 0.179 nan 8.250 nan 0.000 0.464 563 N N 0.704 119.382 118.700 -0.038 0.000 2.251 563 N HA 0.185 4.954 4.740 0.048 0.000 0.217 563 N C -0.617 174.906 175.510 0.022 0.000 1.124 563 N CA 0.003 53.050 53.050 -0.006 0.000 0.843 563 N CB 0.299 38.788 38.487 0.004 0.000 1.024 563 N HN 0.165 nan 8.380 nan 0.000 0.501 564 L N 0.638 121.886 121.223 0.042 0.000 2.375 564 L HA 0.363 4.732 4.340 0.048 0.000 0.271 564 L C 0.542 177.489 176.870 0.128 0.000 1.107 564 L CA -0.307 54.617 54.840 0.141 0.000 0.806 564 L CB 1.063 43.286 42.059 0.273 0.000 1.146 564 L HN -0.131 nan 8.230 nan 0.000 0.447 565 K N 2.169 122.674 120.400 0.175 0.000 2.482 565 K HA 0.354 4.703 4.320 0.048 0.000 0.251 565 K C 0.398 177.098 176.600 0.165 0.000 0.936 565 K CA -0.725 55.619 56.287 0.095 0.000 0.791 565 K CB 1.878 34.391 32.500 0.021 0.000 1.213 565 K HN 0.480 nan 8.250 nan 0.000 0.428 566 R N 1.145 121.679 120.500 0.057 0.000 2.119 566 R HA -0.172 4.197 4.340 0.048 0.000 0.246 566 R C 1.384 177.730 176.300 0.076 0.000 1.146 566 R CA 1.789 57.891 56.100 0.002 0.000 0.962 566 R CB 0.063 30.195 30.300 -0.280 0.000 0.863 566 R HN 0.625 nan 8.270 nan 0.000 0.442 567 E N 0.491 120.696 120.200 0.009 0.000 2.333 567 E HA -0.146 4.233 4.350 0.048 0.000 0.198 567 E C 0.609 177.188 176.600 -0.035 0.000 1.007 567 E CA 0.883 57.278 56.400 -0.008 0.000 0.845 567 E CB -0.051 29.636 29.700 -0.022 0.000 0.766 567 E HN 0.284 nan 8.360 nan 0.000 0.507 568 D N -0.785 119.557 120.400 -0.097 0.000 2.363 568 D HA -0.006 4.663 4.640 0.048 0.000 0.226 568 D C -0.192 175.803 176.300 -0.509 0.000 1.020 568 D CA 0.353 54.157 54.000 -0.328 0.000 0.892 568 D CB -0.099 40.412 40.800 -0.481 0.000 0.900 568 D HN 0.054 nan 8.370 nan 0.000 0.531 569 F N 0.100 120.045 119.950 -0.009 0.000 2.579 569 F HA 0.498 5.044 4.527 0.033 0.000 0.324 569 F C 0.800 176.603 175.800 0.006 0.000 1.058 569 F CA -0.989 57.017 58.000 0.011 0.000 0.944 569 F CB 1.564 40.594 39.000 0.050 0.000 1.245 569 F HN -0.513 nan 8.300 nan 0.000 0.477 570 R N 1.448 122.072 120.500 0.206 0.000 2.795 570 R HA 0.607 4.976 4.340 0.048 0.000 0.275 570 R C -1.367 175.016 176.300 0.139 0.000 0.981 570 R CA -1.012 55.169 56.100 0.135 0.000 0.917 570 R CB 2.184 32.536 30.300 0.088 0.000 1.202 570 R HN 0.609 nan 8.270 nan 0.000 0.469 571 L N 2.723 124.016 121.223 0.116 0.000 2.334 571 L HA 0.476 4.845 4.340 0.048 0.000 0.277 571 L C 0.161 177.101 176.870 0.117 0.000 1.075 571 L CA -0.668 54.241 54.840 0.115 0.000 0.804 571 L CB 0.648 42.772 42.059 0.108 0.000 1.174 571 L HN 0.235 nan 8.230 nan 0.000 0.438 572 L N 2.429 123.741 121.223 0.148 0.000 2.276 572 L HA 0.371 4.740 4.340 0.048 0.000 0.286 572 L C -0.385 176.562 176.870 0.128 0.000 1.061 572 L CA -0.491 54.462 54.840 0.187 0.000 0.807 572 L CB 1.142 43.392 42.059 0.318 0.000 1.177 572 L HN 0.689 nan 8.230 nan 0.000 0.429 573 c N 3.049 121.690 118.600 0.069 0.000 2.351 573 c HA 0.296 4.896 4.570 0.048 0.000 0.359 573 c C 1.819 175.835 174.090 -0.124 0.000 1.193 573 c CA -0.760 55.541 56.329 -0.046 0.000 2.270 573 c CB 1.203 43.688 42.510 -0.042 0.000 2.369 573 c HN 0.803 nan 8.230 nan 0.000 0.553 574 L N 1.394 122.442 121.223 -0.292 0.000 2.552 574 L HA -0.043 4.326 4.340 0.048 0.000 0.227 574 L C 1.599 178.350 176.870 -0.198 0.000 1.146 574 L CA 0.975 55.542 54.840 -0.455 0.000 0.858 574 L CB -0.382 41.362 42.059 -0.526 0.000 0.969 574 L HN 0.802 nan 8.230 nan 0.000 0.451 575 D N -1.030 119.311 120.400 -0.097 0.000 2.325 575 D HA 0.068 4.737 4.640 0.048 0.000 0.225 575 D C 1.395 177.715 176.300 0.033 0.000 1.096 575 D CA 0.588 54.571 54.000 -0.029 0.000 0.844 575 D CB 0.215 40.995 40.800 -0.033 0.000 0.925 575 D HN 0.141 nan 8.370 nan 0.000 0.513 576 G N -0.101 108.747 108.800 0.081 0.000 2.157 576 G HA2 -0.245 3.744 3.960 0.048 0.000 0.239 576 G HA3 -0.245 3.744 3.960 0.048 0.000 0.239 576 G C 0.440 175.398 174.900 0.097 0.000 0.982 576 G CA 0.506 45.681 45.100 0.125 0.000 0.650 576 G HN 0.792 nan 8.290 nan 0.000 0.527 577 T N -2.587 112.010 114.554 0.071 0.000 2.919 577 T HA 0.844 5.223 4.350 0.048 0.000 0.282 577 T C -0.114 174.627 174.700 0.069 0.000 1.020 577 T CA -0.746 61.389 62.100 0.058 0.000 0.994 577 T CB 2.461 71.349 68.868 0.034 0.000 1.180 577 T HN 0.421 nan 8.240 nan 0.000 0.566 578 R N -0.211 120.324 120.500 0.059 0.000 2.673 578 R HA 0.695 5.064 4.340 0.048 0.000 0.281 578 R C -0.981 175.352 176.300 0.054 0.000 0.991 578 R CA -0.869 55.271 56.100 0.066 0.000 0.896 578 R CB 2.250 32.587 30.300 0.063 0.000 1.201 578 R HN 0.627 nan 8.270 nan 0.000 0.457 579 K N 1.713 122.150 120.400 0.061 0.000 2.512 579 K HA 0.457 4.806 4.320 0.048 0.000 0.263 579 K C -2.741 173.900 176.600 0.068 0.000 0.966 579 K CA -2.147 54.175 56.287 0.057 0.000 0.851 579 K CB 2.293 34.825 32.500 0.054 0.000 1.395 579 K HN 0.259 nan 8.250 nan 0.000 0.440 580 P HA -0.088 nan 4.420 nan 0.000 0.270 580 P C 0.768 178.121 177.300 0.090 0.000 1.227 580 P CA -0.309 62.831 63.100 0.067 0.000 0.788 580 P CB 0.402 32.138 31.700 0.061 0.000 0.926 581 V N -1.276 118.681 119.914 0.072 0.000 3.444 581 V HA -0.094 4.055 4.120 0.048 0.000 0.271 581 V C 1.384 177.650 176.094 0.287 0.000 1.188 581 V CA 1.890 64.255 62.300 0.109 0.000 1.168 581 V CB -2.024 29.749 31.823 -0.082 0.000 0.810 581 V HN 0.636 nan 8.190 nan 0.000 0.500 582 T N -2.482 112.217 114.554 0.243 0.000 3.067 582 T HA 0.087 4.466 4.350 0.048 0.000 0.261 582 T C 1.127 175.946 174.700 0.199 0.000 1.110 582 T CA 0.696 62.987 62.100 0.318 0.000 1.113 582 T CB -0.213 68.792 68.868 0.227 0.000 0.917 582 T HN 0.527 nan 8.240 nan 0.000 0.499 583 E N 1.038 121.330 120.200 0.153 0.000 2.349 583 E HA 0.478 4.857 4.350 0.048 0.000 0.201 583 E C 1.608 178.279 176.600 0.118 0.000 1.087 583 E CA 0.046 56.511 56.400 0.109 0.000 1.128 583 E CB 0.070 29.818 29.700 0.079 0.000 1.188 583 E HN 0.633 nan 8.360 nan 0.000 0.445 584 A N 0.532 123.440 122.820 0.147 0.000 2.070 584 A HA -0.228 4.121 4.320 0.048 0.000 0.220 584 A C 2.122 179.829 177.584 0.203 0.000 1.159 584 A CA 1.253 53.386 52.037 0.161 0.000 0.656 584 A CB -0.107 18.983 19.000 0.149 0.000 0.800 584 A HN 0.136 nan 8.150 nan 0.000 0.453 585 Q N 0.429 120.314 119.800 0.142 0.000 2.369 585 Q HA -0.049 4.321 4.340 0.048 0.000 0.206 585 Q C 1.473 177.594 176.000 0.202 0.000 0.963 585 Q CA 1.592 57.493 55.803 0.163 0.000 0.894 585 Q CB -0.165 28.610 28.738 0.063 0.000 0.965 585 Q HN 0.679 nan 8.270 nan 0.000 0.475 586 S N -2.991 112.767 115.700 0.097 0.000 2.730 586 S HA 0.226 4.725 4.470 0.048 0.000 0.244 586 S C 0.220 174.760 174.600 -0.099 0.000 1.022 586 S CA -0.218 57.972 58.200 -0.017 0.000 1.014 586 S CB 0.143 63.341 63.200 -0.004 0.000 0.963 586 S HN 0.273 nan 8.310 nan 0.000 0.540 587 c N 4.379 122.941 118.600 -0.062 0.000 3.421 587 c HA 0.469 5.068 4.570 0.048 0.000 0.194 587 c C -0.251 173.820 174.090 -0.031 0.000 1.418 587 c CA -0.480 55.798 56.329 -0.084 0.000 1.226 587 c CB -1.231 41.278 42.510 -0.002 0.000 1.875 587 c HN 0.731 nan 8.230 nan 0.000 0.561 588 H N 0.205 119.263 119.070 -0.020 0.000 2.710 588 H HA 0.489 5.079 4.556 0.057 0.000 0.361 588 H C 0.278 175.567 175.328 -0.064 0.000 1.175 588 H CA -0.905 55.133 56.048 -0.016 0.000 1.206 588 H CB 0.900 30.655 29.762 -0.012 0.000 1.750 588 H HN 0.306 nan 8.280 nan 0.000 0.553 589 L N -0.076 121.202 121.223 0.092 0.000 2.375 589 L HA 0.362 4.731 4.340 0.048 0.000 0.215 589 L C 0.818 177.707 176.870 0.031 0.000 1.108 589 L CA 0.838 55.660 54.840 -0.030 0.000 0.830 589 L CB 0.039 42.090 42.059 -0.014 0.000 0.959 589 L HN 0.803 nan 8.230 nan 0.000 0.457 590 A N -0.865 122.047 122.820 0.153 0.000 2.522 590 A HA 0.456 4.805 4.320 0.048 0.000 0.294 590 A C -1.622 175.925 177.584 -0.062 0.000 1.001 590 A CA -0.450 51.633 52.037 0.076 0.000 0.642 590 A CB 0.939 19.919 19.000 -0.033 0.000 1.326 590 A HN -0.246 nan 8.150 nan 0.000 0.435 591 V N 0.389 120.197 119.914 -0.177 0.000 2.617 591 V HA 0.843 4.992 4.120 0.048 0.000 0.298 591 V C 0.321 176.186 176.094 -0.381 0.000 1.048 591 V CA 0.364 62.481 62.300 -0.305 0.000 0.964 591 V CB 1.354 33.001 31.823 -0.292 0.000 1.004 591 V HN 2.263 nan 8.190 nan 0.000 0.466 592 A N 7.096 129.570 122.820 -0.577 0.000 2.386 592 A HA 0.926 5.275 4.320 0.048 0.000 0.311 592 A C -2.946 174.209 177.584 -0.716 0.000 1.068 592 A CA -1.989 49.577 52.037 -0.785 0.000 0.743 592 A CB 1.847 20.187 19.000 -1.099 0.000 1.258 592 A HN 0.701 nan 8.150 nan 0.000 0.429 593 P HA 0.102 nan 4.420 nan 0.000 0.268 593 P C -0.543 176.797 177.300 0.067 0.000 1.204 593 P CA -0.094 62.882 63.100 -0.206 0.000 0.768 593 P CB 0.409 32.046 31.700 -0.104 0.000 0.842 594 N N 1.739 120.563 118.700 0.207 0.000 2.407 594 N HA -0.022 4.747 4.740 0.048 0.000 0.250 594 N C 0.351 176.229 175.510 0.614 0.000 1.236 594 N CA 0.359 53.680 53.050 0.452 0.000 0.879 594 N CB -0.258 38.412 38.487 0.306 0.000 1.088 594 N HN 0.473 nan 8.380 nan 0.000 0.450 595 H N 0.097 119.412 119.070 0.408 0.000 3.016 595 H HA 0.212 4.797 4.556 0.048 0.000 0.345 595 H C -0.042 175.457 175.328 0.286 0.000 1.066 595 H CA -0.007 56.244 56.048 0.340 0.000 1.390 595 H CB 0.541 30.483 29.762 0.299 0.000 1.344 595 H HN 0.553 nan 8.280 nan 0.000 0.605 596 A N 2.913 125.916 122.820 0.304 0.000 2.539 596 A HA 0.427 4.776 4.320 0.048 0.000 0.296 596 A C -0.760 176.925 177.584 0.168 0.000 1.073 596 A CA -0.709 51.433 52.037 0.175 0.000 0.700 596 A CB 1.445 20.382 19.000 -0.106 0.000 1.296 596 A HN 0.444 nan 8.150 nan 0.000 0.405 597 V N 1.849 121.881 119.914 0.198 0.000 2.488 597 V HA 0.442 4.591 4.120 0.048 0.000 0.277 597 V C 0.321 176.456 176.094 0.068 0.000 1.046 597 V CA 0.018 62.438 62.300 0.200 0.000 0.986 597 V CB 0.894 32.930 31.823 0.355 0.000 0.989 597 V HN 1.059 nan 8.190 nan 0.000 0.475 598 V N 3.022 122.934 119.914 -0.003 0.000 2.815 598 V HA 1.043 5.192 4.120 0.048 0.000 0.314 598 V C -0.171 175.881 176.094 -0.071 0.000 1.064 598 V CA -0.237 62.044 62.300 -0.032 0.000 0.952 598 V CB 1.932 33.730 31.823 -0.041 0.000 1.020 598 V HN 0.953 nan 8.190 nan 0.000 0.439 599 S N 2.863 118.537 115.700 -0.044 0.000 2.720 599 S HA 0.646 5.145 4.470 0.048 0.000 0.287 599 S C -0.519 174.061 174.600 -0.034 0.000 1.168 599 S CA -1.143 57.026 58.200 -0.053 0.000 0.832 599 S CB 1.689 64.875 63.200 -0.024 0.000 1.166 599 S HN 1.002 nan 8.310 nan 0.000 0.493 600 R N 0.952 121.432 120.500 -0.033 0.000 2.489 600 R HA 0.235 4.604 4.340 0.048 0.000 0.287 600 R C 1.637 177.938 176.300 0.002 0.000 1.053 600 R CA 0.580 56.667 56.100 -0.021 0.000 1.036 600 R CB 0.508 30.794 30.300 -0.023 0.000 0.966 600 R HN 0.886 nan 8.270 nan 0.000 0.432 601 S N 2.260 117.965 115.700 0.008 0.000 2.400 601 S HA -0.199 4.300 4.470 0.048 0.000 0.232 601 S C 1.218 175.835 174.600 0.028 0.000 1.025 601 S CA 1.474 59.688 58.200 0.023 0.000 0.993 601 S CB -0.214 63.002 63.200 0.028 0.000 0.808 601 S HN 0.836 nan 8.310 nan 0.000 0.478 602 D N 1.058 121.470 120.400 0.020 0.000 2.351 602 D HA -0.144 4.525 4.640 0.048 0.000 0.216 602 D C 1.512 177.833 176.300 0.034 0.000 0.968 602 D CA 0.588 54.601 54.000 0.021 0.000 0.899 602 D CB -0.201 40.605 40.800 0.009 0.000 0.907 602 D HN 0.334 nan 8.370 nan 0.000 0.514 603 R N -0.391 120.136 120.500 0.045 0.000 2.446 603 R HA 0.356 4.725 4.340 0.048 0.000 0.254 603 R C 1.897 178.258 176.300 0.102 0.000 0.918 603 R CA 0.536 56.683 56.100 0.078 0.000 1.069 603 R CB 0.104 30.439 30.300 0.058 0.000 1.194 603 R HN 0.194 nan 8.270 nan 0.000 0.534 604 A N 1.322 124.187 122.820 0.076 0.000 1.908 604 A HA -0.089 4.260 4.320 0.048 0.000 0.218 604 A C 2.228 179.869 177.584 0.095 0.000 1.181 604 A CA 1.958 54.041 52.037 0.076 0.000 0.627 604 A CB -0.316 18.720 19.000 0.059 0.000 0.818 604 A HN 0.262 nan 8.150 nan 0.000 0.445 605 A N -1.503 121.380 122.820 0.105 0.000 1.929 605 A HA -0.076 4.273 4.320 0.048 0.000 0.216 605 A C 2.029 179.692 177.584 0.131 0.000 1.176 605 A CA 1.895 53.998 52.037 0.109 0.000 0.628 605 A CB -0.742 18.320 19.000 0.103 0.000 0.816 605 A HN 0.694 nan 8.150 nan 0.000 0.444 606 H N -0.273 118.833 119.070 0.060 0.000 2.357 606 H HA -0.046 4.539 4.556 0.049 0.000 0.301 606 H C 1.893 177.278 175.328 0.095 0.000 1.082 606 H CA 1.892 57.980 56.048 0.067 0.000 1.342 606 H CB -0.131 29.663 29.762 0.054 0.000 1.389 606 H HN 0.128 nan 8.280 nan 0.000 0.511 607 V N 0.544 120.485 119.914 0.044 0.000 2.343 607 V HA -0.236 3.913 4.120 0.048 0.000 0.247 607 V C 2.385 178.542 176.094 0.104 0.000 1.051 607 V CA 2.226 64.572 62.300 0.076 0.000 1.036 607 V CB -0.518 31.378 31.823 0.123 0.000 0.654 607 V HN 0.524 nan 8.190 nan 0.000 0.451 608 E N -0.155 120.103 120.200 0.097 0.000 2.031 608 E HA -0.300 4.079 4.350 0.048 0.000 0.193 608 E C 2.340 178.994 176.600 0.091 0.000 0.994 608 E CA 1.666 58.132 56.400 0.110 0.000 0.800 608 E CB -0.158 29.600 29.700 0.096 0.000 0.752 608 E HN 0.652 nan 8.360 nan 0.000 0.447 609 Q N 0.016 119.843 119.800 0.046 0.000 2.062 609 Q HA -0.206 4.163 4.340 0.048 0.000 0.209 609 Q C 2.238 178.266 176.000 0.047 0.000 0.996 609 Q CA 2.301 58.120 55.803 0.027 0.000 0.859 609 Q CB -0.004 28.719 28.738 -0.026 0.000 0.920 609 Q HN 0.258 nan 8.270 nan 0.000 0.415 610 V N 0.416 120.337 119.914 0.010 0.000 2.548 610 V HA -0.214 3.935 4.120 0.048 0.000 0.249 610 V C 2.137 178.351 176.094 0.199 0.000 1.055 610 V CA 1.010 63.364 62.300 0.090 0.000 1.065 610 V CB -0.325 31.517 31.823 0.031 0.000 0.681 610 V HN 0.322 nan 8.190 nan 0.000 0.462 611 L N -0.779 120.568 121.223 0.205 0.000 2.109 611 L HA -0.010 4.359 4.340 0.048 0.000 0.207 611 L C 2.121 179.100 176.870 0.182 0.000 1.086 611 L CA 1.617 56.607 54.840 0.250 0.000 0.760 611 L CB -0.495 41.748 42.059 0.306 0.000 0.910 611 L HN 0.209 nan 8.230 nan 0.000 0.437 612 L N -1.471 119.847 121.223 0.159 0.000 2.131 612 L HA -0.252 4.117 4.340 0.048 0.000 0.210 612 L C 2.495 179.444 176.870 0.131 0.000 1.092 612 L CA 1.227 56.143 54.840 0.127 0.000 0.759 612 L CB -0.512 41.615 42.059 0.113 0.000 0.903 612 L HN 0.417 nan 8.230 nan 0.000 0.435 613 H N -0.809 118.298 119.070 0.062 0.000 2.436 613 H HA -0.089 4.497 4.556 0.049 0.000 0.294 613 H C 2.258 177.624 175.328 0.064 0.000 1.048 613 H CA 1.106 57.182 56.048 0.047 0.000 1.353 613 H CB 0.282 30.071 29.762 0.045 0.000 1.414 613 H HN 0.163 nan 8.280 nan 0.000 0.536 614 Q N 0.410 120.206 119.800 -0.006 0.000 2.123 614 Q HA -0.163 4.206 4.340 0.048 0.000 0.199 614 Q C 2.320 178.308 176.000 -0.020 0.000 0.966 614 Q CA 1.638 57.474 55.803 0.055 0.000 0.845 614 Q CB -0.269 28.693 28.738 0.374 0.000 0.907 614 Q HN 0.854 nan 8.270 nan 0.000 0.439 615 Q N -0.241 119.529 119.800 -0.050 0.000 2.224 615 Q HA -0.018 4.351 4.340 0.048 0.000 0.203 615 Q C 1.754 177.678 176.000 -0.128 0.000 0.970 615 Q CA 1.324 57.054 55.803 -0.123 0.000 0.865 615 Q CB -0.218 28.494 28.738 -0.043 0.000 0.922 615 Q HN 0.209 nan 8.270 nan 0.000 0.445 616 A N 1.209 123.954 122.820 -0.125 0.000 2.070 616 A HA -0.036 4.313 4.320 0.048 0.000 0.220 616 A C 1.974 179.405 177.584 -0.255 0.000 1.159 616 A CA 1.102 53.055 52.037 -0.139 0.000 0.656 616 A CB -0.337 18.625 19.000 -0.065 0.000 0.800 616 A HN 0.456 nan 8.150 nan 0.000 0.453 617 L N -3.672 117.296 121.223 -0.424 0.000 2.316 617 L HA 0.220 4.589 4.340 0.048 0.000 0.207 617 L C 1.283 177.699 176.870 -0.757 0.000 1.070 617 L CA 0.571 54.988 54.840 -0.704 0.000 0.820 617 L CB -0.122 41.237 42.059 -1.168 0.000 0.992 617 L HN 0.309 nan 8.230 nan 0.000 0.466 618 F N 0.147 119.983 119.950 -0.189 0.000 2.746 618 F HA 0.385 4.941 4.527 0.048 0.000 0.320 618 F C 1.536 177.074 175.800 -0.437 0.000 1.097 618 F CA -0.709 57.142 58.000 -0.249 0.000 1.195 618 F CB -0.183 38.702 39.000 -0.191 0.000 1.056 618 F HN -0.119 nan 8.300 nan 0.000 0.562 619 G N 0.209 108.852 108.800 -0.261 0.000 2.516 619 G HA2 0.070 4.059 3.960 0.048 0.000 0.276 619 G HA3 0.070 4.059 3.960 0.048 0.000 0.276 619 G C 1.102 175.935 174.900 -0.111 0.000 1.390 619 G CA -0.230 44.691 45.100 -0.297 0.000 1.050 619 G HN 0.171 nan 8.290 nan 0.000 0.519 620 K N -0.781 119.659 120.400 0.068 0.000 2.160 620 K HA -0.093 4.256 4.320 0.048 0.000 0.206 620 K C 0.571 177.168 176.600 -0.004 0.000 1.047 620 K CA 1.695 58.020 56.287 0.062 0.000 0.930 620 K CB 0.019 32.569 32.500 0.083 0.000 0.720 620 K HN 0.332 nan 8.250 nan 0.000 0.450 621 N N 0.411 119.099 118.700 -0.020 0.000 2.610 621 N HA 0.165 4.934 4.740 0.048 0.000 0.307 621 N C -0.840 174.634 175.510 -0.061 0.000 1.813 621 N CA -0.012 53.017 53.050 -0.036 0.000 0.901 621 N CB 1.353 39.825 38.487 -0.025 0.000 1.354 621 N HN 0.228 nan 8.380 nan 0.000 0.491 622 G N 0.364 109.109 108.800 -0.091 0.000 2.476 622 G HA2 0.136 4.125 3.960 0.048 0.000 0.269 622 G HA3 0.136 4.125 3.960 0.048 0.000 0.269 622 G C 1.124 175.941 174.900 -0.140 0.000 1.195 622 G CA -0.195 44.822 45.100 -0.139 0.000 0.843 622 G HN -0.059 nan 8.290 nan 0.000 0.545 623 K N 0.350 120.651 120.400 -0.165 0.000 2.148 623 K HA -0.167 4.182 4.320 0.048 0.000 0.213 623 K C 1.450 177.973 176.600 -0.128 0.000 1.050 623 K CA 2.091 58.292 56.287 -0.142 0.000 0.932 623 K CB 0.114 32.509 32.500 -0.174 0.000 0.717 623 K HN 0.470 nan 8.250 nan 0.000 0.462 624 N N -1.815 116.779 118.700 -0.176 0.000 2.197 624 N HA 0.070 4.839 4.740 0.048 0.000 0.228 624 N C -1.045 174.477 175.510 0.019 0.000 1.212 624 N CA -0.111 52.887 53.050 -0.085 0.000 0.883 624 N CB 0.572 38.974 38.487 -0.143 0.000 1.107 624 N HN 0.096 nan 8.380 nan 0.000 0.519 625 c N 2.146 120.727 118.600 -0.031 0.000 2.408 625 c HA 0.583 5.182 4.570 0.048 0.000 0.321 625 c C -1.962 172.104 174.090 -0.040 0.000 1.245 625 c CA -1.647 54.667 56.329 -0.026 0.000 1.523 625 c CB 1.448 43.917 42.510 -0.068 0.000 2.178 625 c HN 0.159 nan 8.230 nan 0.000 0.488 626 P HA 0.221 nan 4.420 nan 0.000 0.248 626 P C 0.409 177.706 177.300 -0.003 0.000 1.708 626 P CA 0.260 63.340 63.100 -0.033 0.000 1.062 626 P CB 0.236 31.912 31.700 -0.041 0.000 1.562 627 D N 1.089 121.498 120.400 0.014 0.000 2.077 627 D HA -0.095 4.574 4.640 0.048 0.000 0.196 627 D C 1.582 177.921 176.300 0.064 0.000 0.986 627 D CA 1.403 55.421 54.000 0.030 0.000 0.829 627 D CB 0.343 41.157 40.800 0.023 0.000 0.983 627 D HN 0.325 nan 8.370 nan 0.000 0.453 628 K N -1.126 119.343 120.400 0.115 0.000 2.225 628 K HA 0.147 4.496 4.320 0.048 0.000 0.204 628 K C 0.326 177.086 176.600 0.267 0.000 1.047 628 K CA 0.045 56.440 56.287 0.180 0.000 0.970 628 K CB 1.083 33.707 32.500 0.206 0.000 0.939 628 K HN 0.037 nan 8.250 nan 0.000 0.472 629 F N 0.421 120.455 119.950 0.139 0.000 2.635 629 F HA 0.305 4.862 4.527 0.049 0.000 0.314 629 F C -1.865 173.962 175.800 0.045 0.000 1.119 629 F CA -1.107 56.911 58.000 0.030 0.000 1.000 629 F CB 1.475 40.382 39.000 -0.155 0.000 1.278 629 F HN -0.104 nan 8.300 nan 0.000 0.446 630 c N 7.170 125.164 118.600 -1.010 0.000 2.301 630 c HA 0.351 4.950 4.570 0.048 0.000 0.323 630 c C 1.218 174.555 174.090 -1.256 0.000 1.265 630 c CA -0.697 55.146 56.329 -0.811 0.000 1.503 630 c CB 0.549 42.799 42.510 -0.434 0.000 2.195 630 c HN 0.974 nan 8.230 nan 0.000 0.477 631 L N 2.381 122.983 121.223 -1.036 0.000 2.042 631 L HA 0.023 4.392 4.340 0.048 0.000 0.210 631 L C 1.206 177.670 176.870 -0.676 0.000 1.076 631 L CA 2.073 56.306 54.840 -1.011 0.000 0.749 631 L CB -0.504 40.747 42.059 -1.346 0.000 0.893 631 L HN 0.643 nan 8.230 nan 0.000 0.432 632 F N -0.012 119.722 119.950 -0.360 0.000 2.974 632 F HA 0.396 4.953 4.527 0.050 0.000 0.292 632 F C 0.436 176.143 175.800 -0.154 0.000 1.209 632 F CA -0.500 57.373 58.000 -0.211 0.000 1.366 632 F CB -0.589 38.285 39.000 -0.210 0.000 1.033 632 F HN -0.088 nan 8.300 nan 0.000 0.516 633 K N 0.290 120.650 120.400 -0.065 0.000 2.569 633 K HA 0.586 4.935 4.320 0.048 0.000 0.259 633 K C -0.979 175.573 176.600 -0.081 0.000 0.932 633 K CA -0.498 55.748 56.287 -0.067 0.000 0.833 633 K CB 2.018 34.450 32.500 -0.113 0.000 1.340 633 K HN 0.106 nan 8.250 nan 0.000 0.429 634 S N 1.289 116.985 115.700 -0.006 0.000 2.614 634 S HA 0.222 4.721 4.470 0.048 0.000 0.280 634 S C -1.647 172.982 174.600 0.047 0.000 1.111 634 S CA -1.127 57.092 58.200 0.032 0.000 0.847 634 S CB 1.004 64.244 63.200 0.066 0.000 1.079 634 S HN 0.452 nan 8.310 nan 0.000 0.452 635 E N 2.559 122.794 120.200 0.058 0.000 1.795 635 E HA 0.354 4.733 4.350 0.048 0.000 0.261 635 E C 0.558 177.211 176.600 0.089 0.000 1.238 635 E CA 0.602 57.038 56.400 0.060 0.000 1.001 635 E CB -0.594 29.142 29.700 0.059 0.000 1.065 635 E HN 0.884 nan 8.360 nan 0.000 0.418 636 T N -0.078 114.522 114.554 0.077 0.000 3.978 636 T HA -0.325 4.054 4.350 0.048 0.000 0.339 636 T C 1.014 175.801 174.700 0.145 0.000 0.764 636 T CA 1.499 63.657 62.100 0.097 0.000 1.874 636 T CB -1.105 67.826 68.868 0.107 0.000 1.901 636 T HN 0.381 nan 8.240 nan 0.000 0.814 637 K N 1.050 121.532 120.400 0.137 0.000 2.202 637 K HA 0.161 4.510 4.320 0.048 0.000 0.201 637 K C 0.842 177.544 176.600 0.170 0.000 1.051 637 K CA 0.453 56.837 56.287 0.161 0.000 0.977 637 K CB 0.236 32.821 32.500 0.143 0.000 0.792 637 K HN 0.497 nan 8.250 nan 0.000 0.469 638 N N 0.735 119.527 118.700 0.152 0.000 2.771 638 N HA -0.172 4.597 4.740 0.048 0.000 0.249 638 N C -1.375 174.243 175.510 0.180 0.000 1.069 638 N CA 0.612 53.765 53.050 0.172 0.000 0.688 638 N CB -1.816 36.789 38.487 0.195 0.000 0.928 638 N HN 0.129 nan 8.380 nan 0.000 0.551 639 L N 0.629 121.949 121.223 0.161 0.000 2.276 639 L HA 0.392 4.761 4.340 0.048 0.000 0.286 639 L C 1.969 178.914 176.870 0.125 0.000 1.061 639 L CA -0.653 54.273 54.840 0.144 0.000 0.807 639 L CB 0.713 42.850 42.059 0.130 0.000 1.177 639 L HN 0.229 nan 8.230 nan 0.000 0.429 640 L N 1.002 122.261 121.223 0.061 0.000 3.530 640 L HA -0.350 4.019 4.340 0.048 0.000 0.357 640 L C -0.185 176.336 176.870 -0.581 0.000 2.051 640 L CA 1.596 56.341 54.840 -0.159 0.000 2.804 640 L CB -1.210 40.774 42.059 -0.125 0.000 1.640 640 L HN 0.413 nan 8.230 nan 0.000 0.757 641 F N -0.509 119.563 119.950 0.204 0.000 2.611 641 F HA 0.473 5.029 4.527 0.047 0.000 0.324 641 F C 0.672 176.555 175.800 0.139 0.000 1.061 641 F CA -1.026 57.096 58.000 0.203 0.000 0.954 641 F CB 0.589 39.737 39.000 0.246 0.000 1.301 641 F HN -0.130 nan 8.300 nan 0.000 0.482 642 N N 1.376 120.230 118.700 0.256 0.000 2.492 642 N HA -0.003 4.766 4.740 0.048 0.000 0.262 642 N C 0.274 175.826 175.510 0.071 0.000 1.202 642 N CA 0.208 53.319 53.050 0.102 0.000 0.926 642 N CB 0.792 39.248 38.487 -0.051 0.000 1.078 642 N HN 0.576 nan 8.380 nan 0.000 0.454 643 D N 0.641 121.074 120.400 0.055 0.000 2.263 643 D HA -0.135 4.535 4.640 0.048 0.000 0.208 643 D C 1.117 177.400 176.300 -0.029 0.000 0.971 643 D CA 0.977 55.000 54.000 0.038 0.000 0.867 643 D CB -0.062 40.757 40.800 0.032 0.000 0.929 643 D HN 0.604 nan 8.370 nan 0.000 0.492 644 N N 0.079 118.729 118.700 -0.083 0.000 2.370 644 N HA -0.069 4.700 4.740 0.048 0.000 0.198 644 N C -0.280 175.122 175.510 -0.181 0.000 1.156 644 N CA 0.085 53.062 53.050 -0.121 0.000 0.839 644 N CB -0.666 37.738 38.487 -0.138 0.000 0.989 644 N HN -0.223 nan 8.380 nan 0.000 0.468 645 T N 0.957 115.353 114.554 -0.262 0.000 2.817 645 T HA -0.014 4.365 4.350 0.048 0.000 0.295 645 T C 0.956 175.345 174.700 -0.518 0.000 0.958 645 T CA -0.020 61.778 62.100 -0.504 0.000 1.157 645 T CB 1.341 69.639 68.868 -0.950 0.000 0.898 645 T HN 0.276 nan 8.240 nan 0.000 0.536 646 E N 0.955 120.943 120.200 -0.352 0.000 2.076 646 E HA 0.030 4.409 4.350 0.048 0.000 0.190 646 E C 0.866 177.332 176.600 -0.222 0.000 0.979 646 E CA 0.586 56.858 56.400 -0.214 0.000 0.807 646 E CB 0.300 29.922 29.700 -0.131 0.000 0.761 646 E HN 0.883 nan 8.360 nan 0.000 0.454 647 c N -2.240 116.171 118.600 -0.316 0.000 3.275 647 c HA 0.482 5.081 4.570 0.048 0.000 0.340 647 c C -1.161 172.827 174.090 -0.170 0.000 1.366 647 c CA -1.465 54.775 56.329 -0.148 0.000 1.227 647 c CB 0.014 42.522 42.510 -0.004 0.000 1.512 647 c HN 0.078 nan 8.230 nan 0.000 0.461 648 L N 2.520 123.740 121.223 -0.004 0.000 2.281 648 L HA 0.627 4.996 4.340 0.048 0.000 0.285 648 L C 0.796 177.704 176.870 0.063 0.000 1.074 648 L CA 0.046 54.916 54.840 0.050 0.000 0.817 648 L CB 0.849 42.985 42.059 0.129 0.000 1.168 648 L HN 0.991 nan 8.230 nan 0.000 0.434 649 A N 4.328 127.187 122.820 0.065 0.000 2.312 649 A HA 0.541 4.890 4.320 0.048 0.000 0.326 649 A C -0.154 177.480 177.584 0.083 0.000 1.172 649 A CA -0.749 51.325 52.037 0.062 0.000 0.821 649 A CB 0.742 19.770 19.000 0.048 0.000 1.166 649 A HN 0.718 nan 8.150 nan 0.000 0.493 650 K N 0.568 121.012 120.400 0.073 0.000 2.230 650 K HA 0.383 4.732 4.320 0.048 0.000 0.253 650 K C -0.773 175.878 176.600 0.085 0.000 1.008 650 K CA 0.150 56.483 56.287 0.077 0.000 0.910 650 K CB 0.405 32.944 32.500 0.065 0.000 0.994 650 K HN 0.570 nan 8.250 nan 0.000 0.495 651 L N 0.882 122.159 121.223 0.090 0.000 2.317 651 L HA 0.305 4.674 4.340 0.048 0.000 0.281 651 L C 0.649 177.574 176.870 0.091 0.000 1.024 651 L CA -0.809 54.097 54.840 0.110 0.000 0.810 651 L CB 1.689 43.822 42.059 0.124 0.000 1.240 651 L HN 0.720 nan 8.230 nan 0.000 0.427 652 G N 0.679 109.533 108.800 0.091 0.000 2.356 652 G HA2 0.396 4.385 3.960 0.048 0.000 0.273 652 G HA3 0.396 4.385 3.960 0.048 0.000 0.273 652 G C 0.902 175.845 174.900 0.071 0.000 1.213 652 G CA 0.523 45.664 45.100 0.068 0.000 0.955 652 G HN 1.024 nan 8.290 nan 0.000 0.454 653 G N 2.592 111.428 108.800 0.060 0.000 2.143 653 G HA2 -0.294 3.695 3.960 0.048 0.000 0.248 653 G HA3 -0.294 3.695 3.960 0.048 0.000 0.248 653 G C 0.659 175.595 174.900 0.061 0.000 0.991 653 G CA 0.084 45.217 45.100 0.055 0.000 0.689 653 G HN 1.289 nan 8.290 nan 0.000 0.522 654 R N -2.082 118.460 120.500 0.070 0.000 2.992 654 R HA -0.134 4.235 4.340 0.048 0.000 0.263 654 R C -2.297 174.050 176.300 0.078 0.000 0.902 654 R CA 1.011 57.154 56.100 0.070 0.000 0.667 654 R CB -1.939 28.395 30.300 0.056 0.000 1.504 654 R HN 0.450 nan 8.270 nan 0.000 0.489 655 P HA 0.042 nan 4.420 nan 0.000 0.269 655 P C 0.506 177.874 177.300 0.114 0.000 1.215 655 P CA 0.204 63.379 63.100 0.125 0.000 0.780 655 P CB 0.637 32.466 31.700 0.215 0.000 0.898 656 T N -1.197 113.415 114.554 0.097 0.000 2.912 656 T HA 0.213 4.592 4.350 0.048 0.000 0.280 656 T C 1.097 175.882 174.700 0.142 0.000 0.989 656 T CA -0.334 61.827 62.100 0.102 0.000 0.995 656 T CB 0.282 69.169 68.868 0.031 0.000 1.077 656 T HN 0.472 nan 8.240 nan 0.000 0.531 657 Y N -0.328 120.028 120.300 0.093 0.000 2.333 657 Y HA 0.059 4.637 4.550 0.048 0.000 0.290 657 Y C 2.047 178.056 175.900 0.182 0.000 1.144 657 Y CA 1.213 59.393 58.100 0.134 0.000 1.228 657 Y CB -0.644 37.865 38.460 0.080 0.000 0.985 657 Y HN 0.718 nan 8.280 nan 0.000 0.542 658 E N 0.607 120.428 120.200 -0.633 0.000 2.112 658 E HA -0.134 4.245 4.350 0.048 0.000 0.190 658 E C 1.970 178.497 176.600 -0.122 0.000 0.979 658 E CA 1.060 57.173 56.400 -0.478 0.000 0.814 658 E CB -0.037 29.349 29.700 -0.523 0.000 0.762 658 E HN 0.684 nan 8.360 nan 0.000 0.460 659 E N -0.010 120.157 120.200 -0.056 0.000 2.106 659 E HA -0.196 4.183 4.350 0.048 0.000 0.192 659 E C 1.785 178.425 176.600 0.067 0.000 0.984 659 E CA 0.863 57.271 56.400 0.013 0.000 0.806 659 E CB -0.078 29.643 29.700 0.035 0.000 0.750 659 E HN 0.274 nan 8.360 nan 0.000 0.458 660 Y N 1.220 121.538 120.300 0.030 0.000 2.163 660 Y HA -0.142 4.437 4.550 0.049 0.000 0.288 660 Y C 1.940 177.897 175.900 0.095 0.000 1.136 660 Y CA 1.262 59.406 58.100 0.072 0.000 1.147 660 Y CB -0.054 38.473 38.460 0.112 0.000 0.987 660 Y HN -0.064 nan 8.280 nan 0.000 0.509 661 L N -0.027 121.353 121.223 0.261 0.000 2.131 661 L HA 0.029 4.398 4.340 0.048 0.000 0.210 661 L C 1.086 178.015 176.870 0.098 0.000 1.092 661 L CA 0.962 55.944 54.840 0.236 0.000 0.759 661 L CB -1.248 41.022 42.059 0.352 0.000 0.903 661 L HN 0.539 nan 8.230 nan 0.000 0.435 662 G N -1.001 107.820 108.800 0.035 0.000 2.675 662 G HA2 -0.207 3.782 3.960 0.048 0.000 0.686 662 G HA3 -0.207 3.782 3.960 0.048 0.000 0.686 662 G C 0.457 175.372 174.900 0.025 0.000 1.215 662 G CA -0.241 44.863 45.100 0.008 0.000 0.777 662 G HN 0.097 nan 8.290 nan 0.000 0.638 663 T N -0.560 113.996 114.554 0.003 0.000 2.821 663 T HA 0.002 4.381 4.350 0.048 0.000 0.267 663 T C 1.776 176.480 174.700 0.006 0.000 1.046 663 T CA 1.896 63.994 62.100 -0.003 0.000 1.139 663 T CB -0.036 68.826 68.868 -0.009 0.000 0.871 663 T HN 0.677 nan 8.240 nan 0.000 0.454 664 E N 0.074 120.285 120.200 0.018 0.000 2.007 664 E HA -0.163 4.216 4.350 0.048 0.000 0.194 664 E C 2.043 178.682 176.600 0.065 0.000 0.999 664 E CA 1.084 57.500 56.400 0.027 0.000 0.811 664 E CB -0.251 29.462 29.700 0.021 0.000 0.762 664 E HN 0.504 nan 8.360 nan 0.000 0.450 665 Y N 0.895 121.161 120.300 -0.057 0.000 2.165 665 Y HA -0.194 4.386 4.550 0.051 0.000 0.286 665 Y C 2.034 177.889 175.900 -0.074 0.000 1.155 665 Y CA 0.955 59.016 58.100 -0.065 0.000 1.164 665 Y CB -0.476 37.948 38.460 -0.060 0.000 0.978 665 Y HN -0.097 nan 8.280 nan 0.000 0.513 666 V N 0.149 119.981 119.914 -0.136 0.000 2.490 666 V HA -0.295 3.854 4.120 0.048 0.000 0.250 666 V C 2.527 178.517 176.094 -0.174 0.000 1.061 666 V CA 2.386 64.561 62.300 -0.208 0.000 1.064 666 V CB -1.218 30.602 31.823 -0.006 0.000 0.670 666 V HN 0.700 nan 8.190 nan 0.000 0.461 667 T N -1.789 112.710 114.554 -0.092 0.000 2.857 667 T HA -0.042 4.337 4.350 0.048 0.000 0.266 667 T C 1.969 176.607 174.700 -0.102 0.000 1.048 667 T CA 1.207 63.265 62.100 -0.070 0.000 1.139 667 T CB -0.324 68.524 68.868 -0.033 0.000 0.874 667 T HN 0.420 nan 8.240 nan 0.000 0.455 668 A N 2.191 124.947 122.820 -0.106 0.000 1.884 668 A HA -0.034 4.315 4.320 0.048 0.000 0.219 668 A C 2.398 179.870 177.584 -0.187 0.000 1.197 668 A CA 1.962 53.939 52.037 -0.101 0.000 0.637 668 A CB -1.066 17.925 19.000 -0.015 0.000 0.827 668 A HN 0.615 nan 8.150 nan 0.000 0.450 669 I N -0.433 119.915 120.570 -0.370 0.000 2.142 669 I HA -0.303 3.896 4.170 0.048 0.000 0.240 669 I C 3.037 178.960 176.117 -0.322 0.000 1.078 669 I CA 1.104 62.113 61.300 -0.484 0.000 1.343 669 I CB -0.594 36.803 38.000 -1.004 0.000 1.046 669 I HN 0.394 nan 8.210 nan 0.000 0.405 670 A N 1.429 124.098 122.820 -0.251 0.000 1.869 670 A HA -0.298 4.051 4.320 0.048 0.000 0.218 670 A C 2.102 179.661 177.584 -0.041 0.000 1.203 670 A CA 2.442 54.442 52.037 -0.063 0.000 0.638 670 A CB -1.015 17.985 19.000 -0.001 0.000 0.831 670 A HN 0.476 nan 8.150 nan 0.000 0.450 671 N N -0.394 118.275 118.700 -0.052 0.000 2.094 671 N HA -0.178 4.591 4.740 0.048 0.000 0.191 671 N C 1.568 177.067 175.510 -0.018 0.000 1.023 671 N CA 1.694 54.727 53.050 -0.029 0.000 0.857 671 N CB -0.565 37.902 38.487 -0.033 0.000 1.013 671 N HN 0.414 nan 8.380 nan 0.000 0.426 672 L N 1.787 122.983 121.223 -0.044 0.000 2.093 672 L HA -0.058 4.311 4.340 0.048 0.000 0.208 672 L C 1.827 178.721 176.870 0.041 0.000 1.085 672 L CA 1.668 56.497 54.840 -0.018 0.000 0.755 672 L CB -0.306 41.708 42.059 -0.075 0.000 0.904 672 L HN -0.048 nan 8.230 nan 0.000 0.435 673 K N 0.328 120.742 120.400 0.023 0.000 2.228 673 K HA -0.119 4.230 4.320 0.048 0.000 0.202 673 K C 1.878 178.525 176.600 0.077 0.000 1.051 673 K CA 1.130 57.457 56.287 0.067 0.000 0.960 673 K CB -0.248 32.295 32.500 0.072 0.000 0.743 673 K HN 0.559 nan 8.250 nan 0.000 0.458 674 K N 0.363 120.797 120.400 0.057 0.000 2.281 674 K HA -0.092 4.257 4.320 0.048 0.000 0.203 674 K C 1.985 178.625 176.600 0.067 0.000 1.046 674 K CA 1.321 57.639 56.287 0.053 0.000 0.938 674 K CB -0.419 32.103 32.500 0.035 0.000 0.737 674 K HN -0.065 nan 8.250 nan 0.000 0.458 675 c N 1.257 119.917 118.600 0.100 0.000 2.440 675 c HA 0.013 4.612 4.570 0.048 0.000 0.278 675 c C 1.816 175.995 174.090 0.148 0.000 1.295 675 c CA 0.802 57.212 56.329 0.135 0.000 1.738 675 c CB -0.561 42.092 42.510 0.238 0.000 1.987 675 c HN 0.762 nan 8.230 nan 0.000 0.492 682 E N -0.465 119.738 120.200 0.006 0.000 4.017 682 E HA 0.765 5.144 4.350 0.048 0.000 0.205 682 E C -0.211 176.378 176.600 -0.018 0.000 1.054 682 E CA 0.171 56.568 56.400 -0.004 0.000 1.398 682 E CB 1.286 30.988 29.700 0.003 0.000 1.164 682 E HN 0.175 nan 8.360 nan 0.000 0.445 683 A N 0.128 122.925 122.820 -0.038 0.000 2.583 683 A HA 0.410 4.759 4.320 0.048 0.000 0.298 683 A C -0.797 176.733 177.584 -0.090 0.000 1.055 683 A CA -0.839 51.168 52.037 -0.050 0.000 0.714 683 A CB 1.091 20.068 19.000 -0.039 0.000 1.277 683 A HN 0.360 nan 8.150 nan 0.000 0.406 684 c N 1.632 120.177 118.600 -0.092 0.000 2.676 684 c HA 0.475 5.074 4.570 0.048 0.000 0.416 684 c C 2.031 175.997 174.090 -0.208 0.000 1.299 684 c CA 0.650 56.894 56.329 -0.142 0.000 2.048 684 c CB 0.135 42.609 42.510 -0.060 0.000 2.713 684 c HN 1.518 nan 8.230 nan 0.000 0.624 685 A N 4.035 126.599 122.820 -0.427 0.000 2.015 685 A HA 0.159 4.508 4.320 0.048 0.000 0.219 685 A C 0.570 177.768 177.584 -0.643 0.000 1.163 685 A CA 1.125 52.793 52.037 -0.615 0.000 0.646 685 A CB -0.258 18.197 19.000 -0.909 0.000 0.806 685 A HN 0.775 nan 8.150 nan 0.000 0.448 686 F N 0.000 119.933 119.950 -0.028 0.000 2.286 686 F HA 0.000 4.556 4.527 0.048 0.000 0.279 686 F CA 0.000 57.983 58.000 -0.028 0.000 1.383 686 F CB 0.000 38.978 39.000 -0.036 0.000 1.145 686 F HN 0.000 nan 8.300 nan 0.000 0.574