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 2alu_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 EAcA 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 0.000 175.894 175.900 -0.011 0.000 1.272 342 Y CA 0.000 58.085 58.100 -0.026 0.000 1.940 342 Y CB 0.000 38.442 38.460 -0.030 0.000 1.050 343 T N 2.094 116.848 114.554 0.332 0.000 3.235 343 T HA 0.203 4.582 4.350 0.048 0.000 0.251 343 T C 0.297 175.247 174.700 0.417 0.000 1.060 343 T CA -0.028 62.441 62.100 0.614 0.000 0.949 343 T CB -0.336 68.731 68.868 0.332 0.000 1.020 343 T HN 0.078 nan 8.240 nan 0.000 0.564 344 R N 0.458 121.140 120.500 0.304 0.000 2.457 344 R HA 0.582 4.950 4.340 0.048 0.000 0.284 344 R C -1.322 175.087 176.300 0.182 0.000 1.024 344 R CA -0.374 55.822 56.100 0.160 0.000 1.025 344 R CB 1.004 31.357 30.300 0.089 0.000 1.063 344 R HN 0.051 nan 8.270 nan 0.000 0.493 345 V N 4.536 124.492 119.914 0.070 0.000 2.540 345 V HA 0.294 4.443 4.120 0.048 0.000 0.302 345 V C -0.640 175.479 176.094 0.041 0.000 1.035 345 V CA -0.785 61.561 62.300 0.076 0.000 0.873 345 V CB 2.029 33.900 31.823 0.079 0.000 0.992 345 V HN 0.553 nan 8.190 nan 0.000 0.428 346 V N 4.830 124.769 119.914 0.043 0.000 2.348 346 V HA 0.268 4.416 4.120 0.048 0.000 0.270 346 V C -0.091 176.035 176.094 0.054 0.000 1.037 346 V CA -0.518 61.796 62.300 0.024 0.000 0.872 346 V CB 1.128 32.944 31.823 -0.012 0.000 1.002 346 V HN 0.838 nan 8.190 nan 0.000 0.464 347 W N 5.114 126.360 121.300 -0.089 0.000 2.261 347 W HA 0.336 5.024 4.660 0.047 0.000 0.323 347 W C -0.177 176.334 176.519 -0.014 0.000 1.243 347 W CA -0.509 56.820 57.345 -0.027 0.000 1.210 347 W CB 1.611 31.067 29.460 -0.007 0.000 1.149 347 W HN 0.563 nan 8.180 nan 0.000 0.562 348 c N 5.986 124.383 118.600 -0.338 0.000 2.255 348 c HA 0.717 5.315 4.570 0.048 0.000 0.326 348 c C 0.358 174.448 174.090 0.000 0.000 1.258 348 c CA -0.307 55.938 56.329 -0.141 0.000 1.676 348 c CB -0.882 41.500 42.510 -0.215 0.000 2.314 348 c HN 0.583 nan 8.230 nan 0.000 0.509 349 A N 5.008 127.888 122.820 0.100 0.000 2.312 349 A HA 0.722 5.071 4.320 0.048 0.000 0.328 349 A C -0.659 176.944 177.584 0.033 0.000 1.158 349 A CA -0.351 51.766 52.037 0.134 0.000 0.821 349 A CB 0.862 19.953 19.000 0.153 0.000 1.170 349 A HN 0.798 nan 8.150 nan 0.000 0.490 350 V N 2.398 122.324 119.914 0.021 0.000 2.311 350 V HA 0.648 4.797 4.120 0.048 0.000 0.275 350 V C 0.752 176.819 176.094 -0.045 0.000 1.022 350 V CA 0.802 63.079 62.300 -0.039 0.000 0.830 350 V CB -0.196 31.587 31.823 -0.068 0.000 1.012 350 V HN 1.987 nan 8.190 nan 0.000 0.452 351 G N 7.201 115.970 108.800 -0.052 0.000 2.707 351 G HA2 -0.085 3.903 3.960 0.048 0.000 0.686 351 G HA3 -0.085 3.903 3.960 0.048 0.000 0.686 351 G C -1.774 173.116 174.900 -0.017 0.000 1.315 351 G CA -0.164 44.904 45.100 -0.054 0.000 0.832 351 G HN 0.486 nan 8.290 nan 0.000 0.573 352 P HA -0.002 nan 4.420 nan 0.000 0.222 352 P C 1.161 178.472 177.300 0.020 0.000 1.153 352 P CA 1.565 64.666 63.100 0.001 0.000 0.798 352 P CB 0.183 31.880 31.700 -0.006 0.000 0.796 353 E N 0.474 120.688 120.200 0.024 0.000 2.107 353 E HA -0.121 4.257 4.350 0.048 0.000 0.191 353 E C 2.059 178.698 176.600 0.066 0.000 0.982 353 E CA 0.793 57.221 56.400 0.045 0.000 0.809 353 E CB -0.171 29.561 29.700 0.052 0.000 0.756 353 E HN 0.429 nan 8.360 nan 0.000 0.459 354 E N 0.961 121.201 120.200 0.068 0.000 2.107 354 E HA -0.197 4.182 4.350 0.048 0.000 0.191 354 E C 2.164 178.825 176.600 0.101 0.000 0.982 354 E CA 0.551 57.010 56.400 0.097 0.000 0.809 354 E CB -0.019 29.742 29.700 0.102 0.000 0.756 354 E HN 0.247 nan 8.360 nan 0.000 0.459 355 Q N 1.536 121.379 119.800 0.071 0.000 2.061 355 Q HA -0.260 4.108 4.340 0.048 0.000 0.204 355 Q C 2.152 178.186 176.000 0.058 0.000 0.984 355 Q CA 2.207 58.047 55.803 0.063 0.000 0.846 355 Q CB -0.030 28.728 28.738 0.034 0.000 0.902 355 Q HN 0.029 nan 8.270 nan 0.000 0.421 356 K N 0.699 121.129 120.400 0.051 0.000 2.097 356 K HA -0.189 4.160 4.320 0.048 0.000 0.206 356 K C 1.926 178.562 176.600 0.060 0.000 1.049 356 K CA 1.904 58.218 56.287 0.045 0.000 0.933 356 K CB -0.238 32.285 32.500 0.040 0.000 0.717 356 K HN 0.090 nan 8.250 nan 0.000 0.442 357 K N 0.151 120.607 120.400 0.094 0.000 2.057 357 K HA -0.129 4.220 4.320 0.048 0.000 0.206 357 K C 2.176 178.862 176.600 0.145 0.000 1.050 357 K CA 1.428 57.800 56.287 0.141 0.000 0.935 357 K CB -0.515 32.083 32.500 0.164 0.000 0.715 357 K HN 0.362 nan 8.250 nan 0.000 0.439 358 c N 1.629 120.323 118.600 0.155 0.000 2.413 358 c HA -0.103 4.496 4.570 0.048 0.000 0.276 358 c C 2.584 176.705 174.090 0.053 0.000 1.248 358 c CA 1.264 57.703 56.329 0.183 0.000 1.742 358 c CB -0.797 41.832 42.510 0.198 0.000 2.017 358 c HN 0.561 nan 8.230 nan 0.000 0.481 359 Q N -0.402 119.406 119.800 0.014 0.000 2.135 359 Q HA -0.249 4.120 4.340 0.048 0.000 0.204 359 Q C 2.353 178.288 176.000 -0.108 0.000 0.981 359 Q CA 1.863 57.640 55.803 -0.042 0.000 0.856 359 Q CB -0.207 28.518 28.738 -0.022 0.000 0.902 359 Q HN 0.752 nan 8.270 nan 0.000 0.425 360 Q N -0.703 119.017 119.800 -0.133 0.000 2.079 360 Q HA -0.192 4.177 4.340 0.048 0.000 0.200 360 Q C 1.759 177.395 176.000 -0.606 0.000 0.974 360 Q CA 1.151 56.785 55.803 -0.283 0.000 0.840 360 Q CB -0.235 28.380 28.738 -0.206 0.000 0.898 360 Q HN 0.473 nan 8.270 nan 0.000 0.430 361 W N 1.032 121.760 121.300 -0.953 0.000 2.358 361 W HA -0.170 4.520 4.660 0.049 0.000 0.303 361 W C 2.460 178.615 176.519 -0.606 0.000 1.208 361 W CA 1.539 58.200 57.345 -1.139 0.000 1.274 361 W CB -0.838 28.252 29.460 -0.617 0.000 1.138 361 W HN 0.017 nan 8.180 nan 0.000 0.515 362 S N -0.193 115.326 115.700 -0.302 0.000 2.353 362 S HA -0.316 4.183 4.470 0.048 0.000 0.222 362 S C 2.015 176.492 174.600 -0.204 0.000 1.035 362 S CA 1.992 60.013 58.200 -0.298 0.000 1.025 362 S CB -0.720 62.361 63.200 -0.197 0.000 0.902 362 S HN 0.525 nan 8.310 nan 0.000 0.440 363 Q N -0.218 119.475 119.800 -0.178 0.000 2.061 363 Q HA -0.158 4.211 4.340 0.048 0.000 0.204 363 Q C 2.161 178.100 176.000 -0.102 0.000 0.984 363 Q CA 1.582 57.312 55.803 -0.122 0.000 0.846 363 Q CB -0.186 28.486 28.738 -0.110 0.000 0.902 363 Q HN 0.492 nan 8.270 nan 0.000 0.421 364 Q N -0.209 119.486 119.800 -0.176 0.000 2.364 364 Q HA -0.073 4.295 4.340 0.048 0.000 0.207 364 Q C 1.953 178.043 176.000 0.150 0.000 0.970 364 Q CA 1.395 57.161 55.803 -0.060 0.000 0.888 364 Q CB 0.169 28.753 28.738 -0.257 0.000 0.951 364 Q HN 0.472 nan 8.270 nan 0.000 0.469 365 S N -1.485 114.249 115.700 0.058 0.000 2.575 365 S HA 0.229 4.727 4.470 0.048 0.000 0.215 365 S C 1.312 175.957 174.600 0.076 0.000 0.966 365 S CA 0.437 58.726 58.200 0.148 0.000 0.911 365 S CB 0.268 63.458 63.200 -0.016 0.000 0.780 365 S HN 0.394 nan 8.310 nan 0.000 0.514 366 G N 0.928 109.748 108.800 0.034 0.000 2.176 366 G HA2 -0.285 3.704 3.960 0.048 0.000 0.252 366 G HA3 -0.285 3.704 3.960 0.048 0.000 0.252 366 G C 0.317 175.218 174.900 0.002 0.000 1.024 366 G CA 0.282 45.398 45.100 0.026 0.000 0.755 366 G HN 0.633 nan 8.290 nan 0.000 0.507 367 Q N -2.362 117.415 119.800 -0.038 0.000 2.424 367 Q HA -0.175 4.194 4.340 0.048 0.000 0.234 367 Q C 1.547 177.518 176.000 -0.049 0.000 0.748 367 Q CA 1.679 57.449 55.803 -0.055 0.000 1.286 367 Q CB -1.628 27.094 28.738 -0.026 0.000 1.494 367 Q HN 0.646 nan 8.270 nan 0.000 0.683 368 N N -0.996 117.682 118.700 -0.037 0.000 2.244 368 N HA -0.024 4.745 4.740 0.048 0.000 0.183 368 N C 0.207 175.658 175.510 -0.098 0.000 1.016 368 N CA 1.232 54.272 53.050 -0.017 0.000 0.866 368 N CB 0.322 38.837 38.487 0.046 0.000 0.980 368 N HN 0.172 nan 8.380 nan 0.000 0.430 369 V N 0.294 120.059 119.914 -0.249 0.000 2.435 369 V HA 0.362 4.511 4.120 0.048 0.000 0.290 369 V C 0.359 176.266 176.094 -0.311 0.000 1.030 369 V CA -0.480 61.574 62.300 -0.409 0.000 0.881 369 V CB 1.886 33.090 31.823 -1.031 0.000 0.983 369 V HN -0.035 nan 8.190 nan 0.000 0.445 370 T N 3.066 117.507 114.554 -0.188 0.000 2.926 370 T HA 0.535 4.913 4.350 0.048 0.000 0.289 370 T C -0.902 173.765 174.700 -0.055 0.000 1.054 370 T CA -0.236 61.798 62.100 -0.111 0.000 1.015 370 T CB 1.428 70.257 68.868 -0.064 0.000 1.167 370 T HN 0.741 nan 8.240 nan 0.000 0.526 371 c N 2.411 120.997 118.600 -0.024 0.000 2.408 371 c HA 0.919 5.518 4.570 0.048 0.000 0.321 371 c C 0.359 174.459 174.090 0.017 0.000 1.245 371 c CA -0.841 55.506 56.329 0.030 0.000 1.523 371 c CB 0.257 42.787 42.510 0.034 0.000 2.178 371 c HN 0.979 nan 8.230 nan 0.000 0.488 372 A N 2.644 125.479 122.820 0.024 0.000 2.356 372 A HA 0.944 5.293 4.320 0.048 0.000 0.323 372 A C -0.328 177.258 177.584 0.004 0.000 1.119 372 A CA -0.248 51.786 52.037 -0.004 0.000 0.790 372 A CB 1.053 20.035 19.000 -0.030 0.000 1.273 372 A HN 0.790 nan 8.150 nan 0.000 0.452 373 T N 0.370 114.917 114.554 -0.011 0.000 2.900 373 T HA 0.766 5.144 4.350 0.048 0.000 0.295 373 T C -0.452 174.228 174.700 -0.032 0.000 1.044 373 T CA 0.187 62.281 62.100 -0.011 0.000 0.995 373 T CB 1.750 70.618 68.868 -0.001 0.000 1.072 373 T HN 1.547 nan 8.240 nan 0.000 0.473 374 A N 0.808 123.602 122.820 -0.044 0.000 2.566 374 A HA 0.739 5.088 4.320 0.048 0.000 0.292 374 A C 0.797 178.341 177.584 -0.068 0.000 1.112 374 A CA -0.650 51.351 52.037 -0.059 0.000 0.707 374 A CB 1.241 20.195 19.000 -0.076 0.000 1.302 374 A HN 0.649 nan 8.150 nan 0.000 0.409 375 S N -0.243 115.414 115.700 -0.072 0.000 2.489 375 S HA 0.123 4.621 4.470 0.048 0.000 0.228 375 S C 0.881 175.416 174.600 -0.109 0.000 0.995 375 S CA 1.343 59.493 58.200 -0.083 0.000 0.934 375 S CB -0.261 62.897 63.200 -0.070 0.000 0.771 375 S HN 1.318 nan 8.310 nan 0.000 0.522 376 T N -3.084 111.402 114.554 -0.114 0.000 2.816 376 T HA 0.357 4.736 4.350 0.048 0.000 0.299 376 T C 0.740 175.335 174.700 -0.176 0.000 1.230 376 T CA -0.557 61.460 62.100 -0.139 0.000 1.007 376 T CB 1.257 70.059 68.868 -0.111 0.000 1.289 376 T HN -0.204 nan 8.240 nan 0.000 0.508 377 T N 0.846 115.246 114.554 -0.256 0.000 2.777 377 T HA -0.065 4.314 4.350 0.048 0.000 0.266 377 T C 1.433 175.935 174.700 -0.331 0.000 1.040 377 T CA 1.504 63.370 62.100 -0.390 0.000 1.141 377 T CB -0.575 67.775 68.868 -0.864 0.000 0.868 377 T HN 0.685 nan 8.240 nan 0.000 0.444 378 D N 1.271 121.512 120.400 -0.265 0.000 2.133 378 D HA -0.115 4.553 4.640 0.048 0.000 0.195 378 D C 1.875 178.096 176.300 -0.132 0.000 0.997 378 D CA 1.109 55.012 54.000 -0.162 0.000 0.840 378 D CB -0.338 40.407 40.800 -0.091 0.000 0.947 378 D HN 0.297 nan 8.370 nan 0.000 0.452 379 D N -0.394 119.931 120.400 -0.124 0.000 2.117 379 D HA -0.092 4.577 4.640 0.048 0.000 0.198 379 D C 2.167 178.399 176.300 -0.113 0.000 0.982 379 D CA 0.429 54.368 54.000 -0.102 0.000 0.828 379 D CB -0.493 40.253 40.800 -0.090 0.000 0.967 379 D HN 0.186 nan 8.370 nan 0.000 0.464 380 c N 0.261 118.778 118.600 -0.138 0.000 2.425 380 c HA -0.066 4.532 4.570 0.048 0.000 0.277 380 c C 2.773 176.773 174.090 -0.150 0.000 1.280 380 c CA 0.080 56.321 56.329 -0.146 0.000 1.744 380 c CB -0.962 41.445 42.510 -0.173 0.000 1.989 380 c HN 0.346 nan 8.230 nan 0.000 0.491 381 I N -0.164 120.313 120.570 -0.155 0.000 2.226 381 I HA -0.177 4.022 4.170 0.048 0.000 0.245 381 I C 2.392 178.443 176.117 -0.110 0.000 1.100 381 I CA 1.353 62.571 61.300 -0.137 0.000 1.374 381 I CB -0.402 37.520 38.000 -0.130 0.000 1.057 381 I HN 0.137 nan 8.210 nan 0.000 0.413 382 V N 0.919 120.774 119.914 -0.098 0.000 2.358 382 V HA -0.255 3.894 4.120 0.048 0.000 0.246 382 V C 2.378 178.424 176.094 -0.079 0.000 1.047 382 V CA 1.548 63.800 62.300 -0.080 0.000 1.035 382 V CB -0.396 31.385 31.823 -0.070 0.000 0.658 382 V HN 0.361 nan 8.190 nan 0.000 0.452 383 L N -0.437 120.735 121.223 -0.086 0.000 2.042 383 L HA -0.191 4.178 4.340 0.048 0.000 0.210 383 L C 2.459 179.277 176.870 -0.086 0.000 1.076 383 L CA 1.344 56.135 54.840 -0.082 0.000 0.749 383 L CB -0.669 41.338 42.059 -0.087 0.000 0.893 383 L HN 0.232 nan 8.230 nan 0.000 0.432 384 V N -0.046 119.806 119.914 -0.102 0.000 2.307 384 V HA -0.280 3.869 4.120 0.048 0.000 0.245 384 V C 2.411 178.458 176.094 -0.079 0.000 1.045 384 V CA 1.513 63.753 62.300 -0.100 0.000 1.024 384 V CB -0.389 31.360 31.823 -0.123 0.000 0.651 384 V HN 0.342 nan 8.190 nan 0.000 0.449 385 L N -0.351 120.825 121.223 -0.077 0.000 2.079 385 L HA -0.225 4.144 4.340 0.048 0.000 0.210 385 L C 2.515 179.351 176.870 -0.056 0.000 1.081 385 L CA 1.718 56.519 54.840 -0.065 0.000 0.752 385 L CB -0.553 41.466 42.059 -0.066 0.000 0.896 385 L HN 0.312 nan 8.230 nan 0.000 0.433 386 K N -0.439 119.927 120.400 -0.057 0.000 2.366 386 K HA 0.041 4.389 4.320 0.048 0.000 0.198 386 K C 1.270 177.840 176.600 -0.050 0.000 1.044 386 K CA 0.673 56.930 56.287 -0.050 0.000 0.973 386 K CB 0.116 32.587 32.500 -0.049 0.000 0.767 386 K HN 0.454 nan 8.250 nan 0.000 0.475 387 G N 1.643 110.411 108.800 -0.054 0.000 2.141 387 G HA2 -0.275 3.714 3.960 0.048 0.000 0.242 387 G HA3 -0.275 3.714 3.960 0.048 0.000 0.242 387 G C 0.470 175.337 174.900 -0.056 0.000 0.982 387 G CA 0.382 45.450 45.100 -0.053 0.000 0.662 387 G HN 0.408 nan 8.290 nan 0.000 0.527 388 E N -0.255 119.910 120.200 -0.058 0.000 2.318 388 E HA 0.470 4.849 4.350 0.048 0.000 0.193 388 E C 1.305 177.870 176.600 -0.059 0.000 0.998 388 E CA 0.805 57.171 56.400 -0.056 0.000 0.859 388 E CB 0.253 29.921 29.700 -0.054 0.000 0.812 388 E HN 0.853 nan 8.360 nan 0.000 0.492 389 A N 0.048 122.826 122.820 -0.071 0.000 2.515 389 A HA 0.330 4.678 4.320 0.048 0.000 0.296 389 A C -0.493 177.037 177.584 -0.090 0.000 1.094 389 A CA -0.729 51.258 52.037 -0.084 0.000 0.718 389 A CB 1.408 20.340 19.000 -0.112 0.000 1.307 389 A HN -0.099 nan 8.150 nan 0.000 0.408 390 D N -0.041 120.304 120.400 -0.093 0.000 2.338 390 D HA 0.413 5.082 4.640 0.048 0.000 0.224 390 D C 0.681 176.890 176.300 -0.151 0.000 0.967 390 D CA 1.708 55.663 54.000 -0.074 0.000 0.896 390 D CB 0.785 41.588 40.800 0.004 0.000 1.028 390 D HN 0.840 nan 8.370 nan 0.000 0.493 391 A N 0.210 122.843 122.820 -0.312 0.000 2.586 391 A HA 0.692 5.041 4.320 0.048 0.000 0.290 391 A C -1.736 175.217 177.584 -1.052 0.000 1.086 391 A CA -0.734 50.993 52.037 -0.515 0.000 0.665 391 A CB 1.249 20.018 19.000 -0.384 0.000 1.279 391 A HN 0.153 nan 8.150 nan 0.000 0.423 392 L N -1.482 119.198 121.223 -0.905 0.000 2.869 392 L HA 0.733 5.102 4.340 0.048 0.000 0.265 392 L C -1.223 175.494 176.870 -0.255 0.000 1.011 392 L CA -0.929 53.386 54.840 -0.876 0.000 0.913 392 L CB 1.787 43.534 42.059 -0.519 0.000 1.490 392 L HN 0.683 nan 8.230 nan 0.000 0.410 393 N N 0.984 119.717 118.700 0.056 0.000 2.479 393 N HA 0.774 5.542 4.740 0.048 0.000 0.285 393 N C -1.547 174.041 175.510 0.130 0.000 1.075 393 N CA -0.178 52.984 53.050 0.185 0.000 0.967 393 N CB 1.134 39.743 38.487 0.204 0.000 1.137 393 N HN 0.706 nan 8.380 nan 0.000 0.472 394 L N 1.376 122.691 121.223 0.153 0.000 2.422 394 L HA 0.398 4.767 4.340 0.048 0.000 0.264 394 L C -0.308 176.577 176.870 0.024 0.000 0.984 394 L CA -1.219 53.706 54.840 0.141 0.000 0.819 394 L CB 1.981 44.128 42.059 0.147 0.000 1.330 394 L HN 0.578 nan 8.230 nan 0.000 0.410 395 D N 0.958 121.248 120.400 -0.184 0.000 2.368 395 D HA 0.156 4.824 4.640 0.048 0.000 0.240 395 D C 1.347 177.605 176.300 -0.069 0.000 1.169 395 D CA 0.533 54.112 54.000 -0.702 0.000 0.906 395 D CB 1.711 42.121 40.800 -0.650 0.000 1.187 395 D HN 0.610 nan 8.370 nan 0.000 0.435 396 G N 1.667 110.524 108.800 0.094 0.000 2.503 396 G HA2 -0.265 3.723 3.960 0.048 0.000 0.221 396 G HA3 -0.265 3.723 3.960 0.048 0.000 0.221 396 G C 1.379 176.481 174.900 0.336 0.000 1.131 396 G CA 0.822 46.101 45.100 0.299 0.000 0.756 396 G HN 0.631 nan 8.290 nan 0.000 0.572 397 G N -0.423 108.473 108.800 0.160 0.000 2.422 397 G HA2 -0.131 3.858 3.960 0.048 0.000 0.218 397 G HA3 -0.131 3.858 3.960 0.048 0.000 0.218 397 G C 1.566 176.517 174.900 0.085 0.000 1.140 397 G CA 0.889 46.038 45.100 0.080 0.000 0.775 397 G HN 0.444 nan 8.290 nan 0.000 0.545 398 Y N 0.428 120.804 120.300 0.127 0.000 2.395 398 Y HA 0.226 4.806 4.550 0.050 0.000 0.293 398 Y C 2.621 178.566 175.900 0.074 0.000 1.123 398 Y CA -0.385 57.759 58.100 0.074 0.000 1.227 398 Y CB -0.239 38.233 38.460 0.020 0.000 1.012 398 Y HN 0.140 nan 8.280 nan 0.000 0.552 399 I N -1.259 119.476 120.570 0.274 0.000 2.493 399 I HA -0.328 3.870 4.170 0.048 0.000 0.254 399 I C 2.188 178.411 176.117 0.177 0.000 1.160 399 I CA 1.401 62.823 61.300 0.204 0.000 1.445 399 I CB -0.419 37.736 38.000 0.258 0.000 1.086 399 I HN 0.190 nan 8.210 nan 0.000 0.433 400 Y N 1.660 122.035 120.300 0.125 0.000 2.200 400 Y HA -0.236 4.344 4.550 0.050 0.000 0.290 400 Y C 2.661 178.521 175.900 -0.067 0.000 1.137 400 Y CA 1.978 60.122 58.100 0.074 0.000 1.163 400 Y CB -0.425 38.078 38.460 0.071 0.000 0.988 400 Y HN -0.009 nan 8.280 nan 0.000 0.518 401 T N 0.644 115.225 114.554 0.047 0.000 2.708 401 T HA -0.200 4.178 4.350 0.048 0.000 0.266 401 T C 2.061 176.655 174.700 -0.177 0.000 1.037 401 T CA 1.595 63.660 62.100 -0.058 0.000 1.146 401 T CB -0.711 68.215 68.868 0.097 0.000 0.865 401 T HN 0.502 nan 8.240 nan 0.000 0.435 402 A N 1.076 123.818 122.820 -0.130 0.000 1.929 402 A HA 0.204 4.553 4.320 0.048 0.000 0.216 402 A C 2.589 179.994 177.584 -0.298 0.000 1.176 402 A CA 1.686 53.627 52.037 -0.161 0.000 0.628 402 A CB -1.183 17.765 19.000 -0.087 0.000 0.816 402 A HN 0.508 nan 8.150 nan 0.000 0.444 403 G N -0.127 108.360 108.800 -0.520 0.000 2.402 403 G HA2 -0.198 3.790 3.960 0.048 0.000 0.216 403 G HA3 -0.198 3.790 3.960 0.048 0.000 0.216 403 G C 1.617 175.927 174.900 -0.984 0.000 1.162 403 G CA 0.920 45.416 45.100 -1.007 0.000 0.777 403 G HN 0.506 nan 8.290 nan 0.000 0.539 404 K N -0.190 119.701 120.400 -0.848 0.000 2.152 404 K HA -0.076 4.273 4.320 0.048 0.000 0.206 404 K C 2.184 178.627 176.600 -0.262 0.000 1.048 404 K CA 1.055 57.065 56.287 -0.461 0.000 0.933 404 K CB -0.327 31.925 32.500 -0.413 0.000 0.721 404 K HN 0.345 nan 8.250 nan 0.000 0.447 405 c N 0.133 118.586 118.600 -0.245 0.000 2.576 405 c HA 0.174 4.772 4.570 0.048 0.000 0.267 405 c C 1.515 175.531 174.090 -0.124 0.000 1.364 405 c CA 0.320 56.559 56.329 -0.151 0.000 1.723 405 c CB -0.905 41.528 42.510 -0.128 0.000 1.778 405 c HN 0.760 nan 8.230 nan 0.000 0.572 406 G N 0.251 108.962 108.800 -0.148 0.000 2.179 406 G HA2 -0.180 3.809 3.960 0.048 0.000 0.220 406 G HA3 -0.180 3.809 3.960 0.048 0.000 0.220 406 G C 0.038 174.896 174.900 -0.070 0.000 0.990 406 G CA -0.365 44.684 45.100 -0.084 0.000 0.646 406 G HN 0.475 nan 8.290 nan 0.000 0.517 407 L N 0.868 122.028 121.223 -0.105 0.000 2.436 407 L HA 0.638 5.006 4.340 0.048 0.000 0.265 407 L C 1.072 177.921 176.870 -0.036 0.000 1.168 407 L CA -0.570 54.227 54.840 -0.071 0.000 0.815 407 L CB 1.248 43.254 42.059 -0.088 0.000 1.109 407 L HN 0.316 nan 8.230 nan 0.000 0.462 408 V N -0.456 119.456 119.914 -0.003 0.000 2.914 408 V HA 0.595 4.744 4.120 0.048 0.000 0.314 408 V C -2.682 173.421 176.094 0.015 0.000 1.084 408 V CA -2.652 59.670 62.300 0.038 0.000 0.963 408 V CB 1.602 33.456 31.823 0.053 0.000 1.025 408 V HN 0.509 nan 8.190 nan 0.000 0.432 409 P HA 0.373 nan 4.420 nan 0.000 0.271 409 P C 0.276 177.560 177.300 -0.027 0.000 1.220 409 P CA 0.034 63.083 63.100 -0.084 0.000 0.768 409 P CB 1.451 33.027 31.700 -0.207 0.000 0.848 410 V N 3.158 123.069 119.914 -0.006 0.000 2.854 410 V HA 0.246 4.394 4.120 0.048 0.000 0.236 410 V C 0.635 176.771 176.094 0.071 0.000 1.157 410 V CA 0.741 63.072 62.300 0.052 0.000 1.187 410 V CB -0.206 31.669 31.823 0.086 0.000 0.949 410 V HN 0.348 nan 8.190 nan 0.000 0.488 411 L N -0.439 120.836 121.223 0.087 0.000 2.466 411 L HA 0.817 5.186 4.340 0.048 0.000 0.258 411 L C -0.905 176.039 176.870 0.123 0.000 0.973 411 L CA -0.545 54.365 54.840 0.116 0.000 0.826 411 L CB 2.139 44.296 42.059 0.163 0.000 1.372 411 L HN 0.135 nan 8.230 nan 0.000 0.409 412 A N 1.151 124.052 122.820 0.136 0.000 2.325 412 A HA 0.626 4.975 4.320 0.048 0.000 0.333 412 A C -0.511 177.163 177.584 0.150 0.000 1.155 412 A CA -0.538 51.607 52.037 0.181 0.000 0.814 412 A CB 0.835 20.000 19.000 0.273 0.000 1.206 412 A HN 0.740 nan 8.150 nan 0.000 0.482 413 E N 0.905 121.207 120.200 0.169 0.000 2.414 413 E HA 0.048 4.427 4.350 0.048 0.000 0.263 413 E C -0.555 176.058 176.600 0.020 0.000 1.000 413 E CA 0.340 56.774 56.400 0.056 0.000 0.914 413 E CB 0.508 30.252 29.700 0.072 0.000 0.948 413 E HN 0.598 nan 8.360 nan 0.000 0.444 414 N N 2.199 120.854 118.700 -0.074 0.000 2.461 414 N HA 0.131 4.899 4.740 0.048 0.000 0.284 414 N C -0.931 174.508 175.510 -0.118 0.000 1.049 414 N CA -0.592 52.422 53.050 -0.061 0.000 0.889 414 N CB 1.029 39.486 38.487 -0.049 0.000 1.365 414 N HN 0.385 nan 8.380 nan 0.000 0.499 415 R N 1.704 122.144 120.500 -0.101 0.000 2.549 415 R HA 0.310 4.679 4.340 0.048 0.000 0.267 415 R C -0.244 175.998 176.300 -0.096 0.000 1.045 415 R CA -0.851 55.174 56.100 -0.124 0.000 1.115 415 R CB 0.967 31.188 30.300 -0.131 0.000 1.121 415 R HN 0.342 nan 8.270 nan 0.000 0.543 416 K N 0.828 121.169 120.400 -0.099 0.000 2.401 416 K HA 0.131 4.479 4.320 0.048 0.000 0.278 416 K C -0.644 175.910 176.600 -0.075 0.000 1.018 416 K CA -0.340 55.900 56.287 -0.078 0.000 0.981 416 K CB 0.835 33.290 32.500 -0.076 0.000 0.933 416 K HN 0.800 nan 8.250 nan 0.000 0.477 417 S N 0.592 116.259 115.700 -0.054 0.000 2.632 417 S HA 0.248 4.747 4.470 0.048 0.000 0.289 417 S C 0.735 175.308 174.600 -0.044 0.000 1.115 417 S CA -0.368 57.800 58.200 -0.053 0.000 0.889 417 S CB 1.634 64.817 63.200 -0.027 0.000 1.116 417 S HN 0.716 nan 8.310 nan 0.000 0.486 418 S N 0.480 116.148 115.700 -0.055 0.000 2.371 418 S HA 0.155 4.653 4.470 0.048 0.000 0.221 418 S C 0.843 175.422 174.600 -0.034 0.000 1.036 418 S CA 0.235 58.405 58.200 -0.049 0.000 0.965 418 S CB -0.503 62.658 63.200 -0.065 0.000 0.845 418 S HN 0.744 nan 8.310 nan 0.000 0.475 419 K N 0.974 121.349 120.400 -0.042 0.000 2.126 419 K HA 0.113 4.461 4.320 0.048 0.000 0.257 419 K C -0.492 176.128 176.600 0.034 0.000 1.007 419 K CA 0.012 56.268 56.287 -0.052 0.000 0.928 419 K CB -0.087 32.341 32.500 -0.120 0.000 1.013 419 K HN 0.589 nan 8.250 nan 0.000 0.473 420 H N -0.436 118.615 119.070 -0.031 0.000 2.903 420 H HA -0.156 4.428 4.556 0.048 0.000 0.285 420 H C 0.979 176.292 175.328 -0.025 0.000 1.231 420 H CA 0.615 56.647 56.048 -0.026 0.000 1.135 420 H CB -1.092 28.654 29.762 -0.026 0.000 1.328 420 H HN 0.706 nan 8.280 nan 0.000 0.388 421 S N -1.432 114.319 115.700 0.086 0.000 2.447 421 S HA -0.207 4.291 4.470 0.048 0.000 0.233 421 S C 2.235 176.850 174.600 0.026 0.000 1.006 421 S CA 1.011 59.232 58.200 0.035 0.000 0.957 421 S CB -0.043 63.164 63.200 0.012 0.000 0.773 421 S HN 0.554 nan 8.310 nan 0.000 0.507 422 S N 2.545 118.268 115.700 0.039 0.000 2.348 422 S HA 0.066 4.564 4.470 0.048 0.000 0.221 422 S C 0.939 175.541 174.600 0.004 0.000 1.033 422 S CA 0.340 58.553 58.200 0.022 0.000 1.010 422 S CB -0.988 62.231 63.200 0.032 0.000 0.891 422 S HN 0.493 nan 8.310 nan 0.000 0.442 423 L N 2.068 123.286 121.223 -0.009 0.000 2.464 423 L HA 0.330 4.699 4.340 0.048 0.000 0.264 423 L C 0.451 177.301 176.870 -0.033 0.000 1.199 423 L CA -0.489 54.329 54.840 -0.037 0.000 0.818 423 L CB 0.068 42.073 42.059 -0.090 0.000 1.102 423 L HN 0.196 nan 8.230 nan 0.000 0.473 424 D N -0.218 120.165 120.400 -0.030 0.000 2.382 424 D HA -0.018 4.651 4.640 0.048 0.000 0.240 424 D C 0.860 177.141 176.300 -0.030 0.000 1.146 424 D CA -0.123 53.863 54.000 -0.024 0.000 0.897 424 D CB 1.207 41.997 40.800 -0.016 0.000 1.197 424 D HN 0.602 nan 8.370 nan 0.000 0.432 425 c N 2.405 120.989 118.600 -0.026 0.000 2.398 425 c HA -0.155 4.444 4.570 0.048 0.000 0.276 425 c C 2.504 176.579 174.090 -0.025 0.000 1.222 425 c CA 0.911 57.221 56.329 -0.031 0.000 1.746 425 c CB -0.888 41.602 42.510 -0.033 0.000 2.039 425 c HN 0.588 nan 8.230 nan 0.000 0.470 426 V N 0.878 120.785 119.914 -0.011 0.000 2.759 426 V HA -0.125 4.024 4.120 0.048 0.000 0.256 426 V C 2.039 178.133 176.094 0.001 0.000 1.080 426 V CA 1.843 64.145 62.300 0.003 0.000 1.101 426 V CB -0.537 31.296 31.823 0.016 0.000 0.698 426 V HN 0.625 nan 8.190 nan 0.000 0.477 427 L N -1.087 120.126 121.223 -0.017 0.000 2.638 427 L HA 0.230 4.598 4.340 0.048 0.000 0.232 427 L C 1.350 178.182 176.870 -0.063 0.000 1.099 427 L CA -0.042 54.781 54.840 -0.027 0.000 0.883 427 L CB 0.034 42.076 42.059 -0.028 0.000 1.136 427 L HN 0.132 nan 8.230 nan 0.000 0.492 428 R N 2.606 123.059 120.500 -0.077 0.000 2.449 428 R HA 0.167 4.535 4.340 0.048 0.000 0.296 428 R C -2.191 174.044 176.300 -0.109 0.000 1.047 428 R CA -1.541 54.477 56.100 -0.137 0.000 1.018 428 R CB 0.488 30.728 30.300 -0.101 0.000 0.962 428 R HN -0.157 nan 8.270 nan 0.000 0.428 429 P HA -0.082 nan 4.420 nan 0.000 0.264 429 P C -0.569 176.732 177.300 0.001 0.000 1.179 429 P CA 0.432 63.492 63.100 -0.065 0.000 0.763 429 P CB 0.492 32.148 31.700 -0.073 0.000 0.806 430 T N -1.078 113.494 114.554 0.029 0.000 2.904 430 T HA 0.233 4.612 4.350 0.048 0.000 0.290 430 T C 0.753 175.464 174.700 0.019 0.000 1.018 430 T CA -0.408 61.715 62.100 0.038 0.000 1.075 430 T CB 1.196 70.109 68.868 0.075 0.000 0.986 430 T HN 0.376 nan 8.240 nan 0.000 0.523 431 E N 0.693 120.898 120.200 0.010 0.000 2.413 431 E HA 0.380 4.759 4.350 0.048 0.000 0.203 431 E C 0.929 177.495 176.600 -0.057 0.000 0.957 431 E CA -0.005 56.385 56.400 -0.018 0.000 0.950 431 E CB 0.375 30.065 29.700 -0.016 0.000 0.957 431 E HN 1.114 nan 8.360 nan 0.000 0.497 432 G N 1.324 110.099 108.800 -0.041 0.000 2.692 432 G HA2 -0.198 3.791 3.960 0.048 0.000 0.686 432 G HA3 -0.198 3.791 3.960 0.048 0.000 0.686 432 G C -0.795 174.063 174.900 -0.069 0.000 1.243 432 G CA -0.405 44.628 45.100 -0.112 0.000 0.782 432 G HN 0.194 nan 8.290 nan 0.000 0.625 433 Y N -0.992 119.239 120.300 -0.115 0.000 2.567 433 Y HA 0.840 5.416 4.550 0.043 0.000 0.333 433 Y C 0.392 176.200 175.900 -0.153 0.000 1.106 433 Y CA -1.965 56.052 58.100 -0.139 0.000 1.157 433 Y CB 1.264 39.637 38.460 -0.144 0.000 1.277 433 Y HN 0.545 nan 8.280 nan 0.000 0.490 434 L N 2.964 124.197 121.223 0.016 0.000 2.265 434 L HA 0.614 4.983 4.340 0.048 0.000 0.288 434 L C 0.063 176.978 176.870 0.075 0.000 1.058 434 L CA -0.973 53.819 54.840 -0.081 0.000 0.809 434 L CB 1.051 43.036 42.059 -0.123 0.000 1.179 434 L HN 0.910 nan 8.230 nan 0.000 0.429 435 A N 4.639 127.495 122.820 0.061 0.000 2.320 435 A HA 0.646 4.995 4.320 0.048 0.000 0.287 435 A C -0.104 177.587 177.584 0.178 0.000 1.181 435 A CA -0.421 51.713 52.037 0.161 0.000 0.831 435 A CB 0.776 19.850 19.000 0.124 0.000 1.102 435 A HN 0.566 nan 8.150 nan 0.000 0.513 436 V N -1.040 118.997 119.914 0.204 0.000 3.155 436 V HA 0.980 5.129 4.120 0.048 0.000 0.313 436 V C 0.012 176.253 176.094 0.245 0.000 1.162 436 V CA -0.594 61.822 62.300 0.192 0.000 1.048 436 V CB 1.487 33.393 31.823 0.138 0.000 1.092 436 V HN 1.614 nan 8.190 nan 0.000 0.447 437 A N 1.125 124.067 122.820 0.204 0.000 2.330 437 A HA 0.881 5.230 4.320 0.048 0.000 0.313 437 A C -0.774 176.839 177.584 0.047 0.000 1.124 437 A CA -0.617 51.480 52.037 0.101 0.000 0.774 437 A CB 1.411 20.589 19.000 0.297 0.000 1.198 437 A HN 1.319 nan 8.150 nan 0.000 0.465 438 V N 2.626 122.524 119.914 -0.026 0.000 2.680 438 V HA 0.766 4.915 4.120 0.048 0.000 0.309 438 V C 0.064 176.203 176.094 0.076 0.000 1.052 438 V CA -0.470 61.875 62.300 0.075 0.000 0.908 438 V CB 1.452 33.350 31.823 0.125 0.000 1.001 438 V HN 1.225 nan 8.190 nan 0.000 0.431 439 V N 0.868 120.875 119.914 0.155 0.000 3.160 439 V HA 0.760 4.909 4.120 0.048 0.000 0.310 439 V C -0.747 175.436 176.094 0.148 0.000 1.181 439 V CA -1.383 60.985 62.300 0.113 0.000 1.047 439 V CB 2.109 33.962 31.823 0.050 0.000 1.068 439 V HN 0.646 nan 8.190 nan 0.000 0.441 440 K N 1.510 121.914 120.400 0.005 0.000 2.298 440 K HA 0.309 4.657 4.320 0.048 0.000 0.280 440 K C 1.121 177.650 176.600 -0.119 0.000 1.032 440 K CA 0.327 56.508 56.287 -0.177 0.000 0.958 440 K CB 1.108 33.485 32.500 -0.205 0.000 0.978 440 K HN 0.878 nan 8.250 nan 0.000 0.472 441 K N 2.688 122.994 120.400 -0.156 0.000 2.147 441 K HA -0.150 4.199 4.320 0.048 0.000 0.205 441 K C 1.181 177.735 176.600 -0.077 0.000 1.049 441 K CA 1.637 57.874 56.287 -0.083 0.000 0.936 441 K CB -0.007 32.443 32.500 -0.083 0.000 0.722 441 K HN 0.583 nan 8.250 nan 0.000 0.446 442 A N 1.240 123.995 122.820 -0.108 0.000 2.209 442 A HA -0.066 4.283 4.320 0.048 0.000 0.212 442 A C 1.075 178.623 177.584 -0.060 0.000 1.158 442 A CA 0.574 52.562 52.037 -0.081 0.000 0.742 442 A CB -0.340 18.602 19.000 -0.095 0.000 0.790 442 A HN 0.327 nan 8.150 nan 0.000 0.472 443 N N 1.611 120.277 118.700 -0.058 0.000 3.331 443 N HA 0.102 4.871 4.740 0.048 0.000 0.303 443 N C -0.632 174.867 175.510 -0.019 0.000 1.326 443 N CA 0.026 53.054 53.050 -0.037 0.000 1.207 443 N CB -0.222 38.243 38.487 -0.036 0.000 1.477 443 N HN 0.544 nan 8.380 nan 0.000 0.541 444 E N -0.999 119.190 120.200 -0.018 0.000 2.422 444 E HA 0.257 4.636 4.350 0.048 0.000 0.260 444 E C 1.120 177.721 176.600 0.001 0.000 1.108 444 E CA 0.490 56.886 56.400 -0.007 0.000 0.943 444 E CB 0.432 30.127 29.700 -0.009 0.000 0.961 444 E HN 0.435 nan 8.360 nan 0.000 0.443 445 G N 0.861 109.668 108.800 0.011 0.000 2.245 445 G HA2 -0.292 3.697 3.960 0.048 0.000 0.264 445 G HA3 -0.292 3.697 3.960 0.048 0.000 0.264 445 G C -0.060 174.854 174.900 0.023 0.000 0.985 445 G CA 0.299 45.408 45.100 0.015 0.000 0.625 445 G HN 0.358 nan 8.290 nan 0.000 0.536 446 L N 2.826 124.064 121.223 0.025 0.000 2.313 446 L HA 0.718 5.086 4.340 0.048 0.000 0.282 446 L C 0.741 177.653 176.870 0.069 0.000 1.092 446 L CA 0.628 55.491 54.840 0.038 0.000 0.831 446 L CB 0.792 42.869 42.059 0.029 0.000 1.159 446 L HN 0.633 nan 8.230 nan 0.000 0.442 447 T N 0.929 115.537 114.554 0.089 0.000 2.864 447 T HA 0.182 4.560 4.350 0.048 0.000 0.289 447 T C 0.714 175.536 174.700 0.203 0.000 1.082 447 T CA -0.597 61.592 62.100 0.148 0.000 1.009 447 T CB 0.399 69.348 68.868 0.136 0.000 1.234 447 T HN 0.712 nan 8.240 nan 0.000 0.526 448 W N 1.386 122.743 121.300 0.096 0.000 2.325 448 W HA -0.180 4.504 4.660 0.039 0.000 0.299 448 W C 0.870 177.469 176.519 0.134 0.000 1.215 448 W CA 1.723 59.148 57.345 0.133 0.000 1.244 448 W CB -0.371 29.155 29.460 0.110 0.000 1.140 448 W HN 0.658 nan 8.180 nan 0.000 0.523 449 N N 0.266 119.076 118.700 0.184 0.000 2.521 449 N HA -0.096 4.673 4.740 0.048 0.000 0.188 449 N C 0.913 176.428 175.510 0.008 0.000 1.146 449 N CA 1.431 54.529 53.050 0.080 0.000 0.893 449 N CB -0.096 38.466 38.487 0.126 0.000 0.975 449 N HN 0.129 nan 8.380 nan 0.000 0.451 450 S N -1.110 114.588 115.700 -0.003 0.000 2.843 450 S HA 0.308 4.806 4.470 0.048 0.000 0.249 450 S C 1.148 175.717 174.600 -0.053 0.000 1.047 450 S CA -0.490 57.693 58.200 -0.029 0.000 1.042 450 S CB -0.376 62.822 63.200 -0.002 0.000 0.936 450 S HN 0.048 nan 8.310 nan 0.000 0.531 451 L N 0.819 121.994 121.223 -0.079 0.000 2.240 451 L HA 0.199 4.568 4.340 0.048 0.000 0.211 451 L C 1.508 178.256 176.870 -0.205 0.000 1.106 451 L CA 0.568 55.397 54.840 -0.018 0.000 0.793 451 L CB -0.147 41.952 42.059 0.068 0.000 0.927 451 L HN 0.353 nan 8.230 nan 0.000 0.446 452 K N 1.018 121.113 120.400 -0.508 0.000 2.511 452 K HA -0.149 4.199 4.320 0.048 0.000 0.280 452 K C -0.002 176.313 176.600 -0.476 0.000 1.008 452 K CA 0.598 56.308 56.287 -0.962 0.000 1.050 452 K CB 0.346 32.398 32.500 -0.747 0.000 0.889 452 K HN 0.112 nan 8.250 nan 0.000 0.484 453 D N 0.839 120.969 120.400 -0.451 0.000 2.946 453 D HA -0.160 4.508 4.640 0.048 0.000 0.202 453 D C -0.348 175.941 176.300 -0.019 0.000 1.068 453 D CA 1.230 55.129 54.000 -0.168 0.000 1.011 453 D CB -0.372 40.343 40.800 -0.142 0.000 1.105 453 D HN 0.505 nan 8.370 nan 0.000 0.425 454 K N 0.516 120.952 120.400 0.061 0.000 2.318 454 K HA 0.407 4.755 4.320 0.048 0.000 0.243 454 K C 0.805 177.509 176.600 0.173 0.000 1.047 454 K CA -0.218 56.134 56.287 0.109 0.000 0.937 454 K CB 0.584 33.144 32.500 0.101 0.000 1.225 454 K HN 0.017 nan 8.250 nan 0.000 0.506 455 K N 1.139 121.569 120.400 0.050 0.000 2.213 455 K HA 0.242 4.591 4.320 0.048 0.000 0.270 455 K C -0.312 176.179 176.600 -0.181 0.000 1.002 455 K CA -0.370 55.906 56.287 -0.019 0.000 0.868 455 K CB 1.304 33.785 32.500 -0.030 0.000 1.093 455 K HN 0.635 nan 8.250 nan 0.000 0.454 456 S N 0.720 116.244 115.700 -0.293 0.000 2.578 456 S HA 0.553 5.052 4.470 0.048 0.000 0.301 456 S C -0.432 174.030 174.600 -0.231 0.000 1.091 456 S CA -0.864 57.047 58.200 -0.481 0.000 1.032 456 S CB 1.116 63.717 63.200 -0.998 0.000 1.064 456 S HN 0.590 nan 8.310 nan 0.000 0.508 457 c N 3.272 121.667 118.600 -0.341 0.000 2.346 457 c HA 0.631 5.230 4.570 0.048 0.000 0.326 457 c C -0.311 173.662 174.090 -0.195 0.000 1.224 457 c CA -0.605 55.620 56.329 -0.173 0.000 1.408 457 c CB -0.446 41.942 42.510 -0.204 0.000 2.089 457 c HN 0.897 nan 8.230 nan 0.000 0.456 458 H N 1.123 120.300 119.070 0.178 0.000 2.569 458 H HA 0.288 4.875 4.556 0.051 0.000 0.357 458 H C 0.970 176.383 175.328 0.142 0.000 1.153 458 H CA -0.058 56.148 56.048 0.263 0.000 1.193 458 H CB 2.055 32.034 29.762 0.362 0.000 1.602 458 H HN 0.688 nan 8.280 nan 0.000 0.523 459 T N -0.109 114.559 114.554 0.190 0.000 2.777 459 T HA 0.195 4.573 4.350 0.048 0.000 0.266 459 T C 0.819 175.462 174.700 -0.095 0.000 1.040 459 T CA 0.736 62.802 62.100 -0.057 0.000 1.141 459 T CB 0.210 68.940 68.868 -0.230 0.000 0.868 459 T HN 0.730 nan 8.240 nan 0.000 0.444 460 A N -0.327 122.516 122.820 0.038 0.000 2.571 460 A HA 0.538 4.886 4.320 0.048 0.000 0.296 460 A C -0.726 176.801 177.584 -0.095 0.000 1.005 460 A CA -0.855 51.202 52.037 0.034 0.000 0.682 460 A CB 0.548 19.630 19.000 0.137 0.000 1.292 460 A HN 0.301 nan 8.150 nan 0.000 0.420 461 V N 2.292 121.988 119.914 -0.364 0.000 2.788 461 V HA 0.257 4.406 4.120 0.048 0.000 0.307 461 V C 0.926 176.713 176.094 -0.511 0.000 1.069 461 V CA 1.861 63.596 62.300 -0.941 0.000 1.173 461 V CB 0.488 31.732 31.823 -0.965 0.000 0.925 461 V HN 1.098 nan 8.190 nan 0.000 0.492 462 D N 0.910 120.987 120.400 -0.539 0.000 2.911 462 D HA -0.152 4.517 4.640 0.048 0.000 0.199 462 D C 0.599 176.775 176.300 -0.208 0.000 1.041 462 D CA 1.237 55.131 54.000 -0.175 0.000 1.013 462 D CB -0.516 40.217 40.800 -0.112 0.000 1.093 462 D HN 0.711 nan 8.370 nan 0.000 0.431 463 R N 0.041 120.436 120.500 -0.174 0.000 2.528 463 R HA 0.475 4.843 4.340 0.048 0.000 0.271 463 R C 1.606 177.943 176.300 0.061 0.000 1.056 463 R CA -0.014 55.962 56.100 -0.206 0.000 1.117 463 R CB 0.609 30.784 30.300 -0.209 0.000 1.085 463 R HN -0.081 nan 8.270 nan 0.000 0.530 464 T N 1.056 115.673 114.554 0.105 0.000 2.564 464 T HA -0.198 4.181 4.350 0.048 0.000 0.259 464 T C 1.735 176.547 174.700 0.188 0.000 1.087 464 T CA 1.863 64.070 62.100 0.179 0.000 1.184 464 T CB -0.252 68.666 68.868 0.082 0.000 0.864 464 T HN 0.735 nan 8.240 nan 0.000 0.403 465 A N 0.846 123.835 122.820 0.282 0.000 2.067 465 A HA 0.296 4.645 4.320 0.048 0.000 0.217 465 A C 2.457 180.227 177.584 0.309 0.000 1.156 465 A CA 1.455 53.676 52.037 0.307 0.000 0.683 465 A CB -0.921 18.358 19.000 0.466 0.000 0.808 465 A HN 0.533 nan 8.150 nan 0.000 0.455 466 G N -2.688 106.285 108.800 0.288 0.000 2.551 466 G HA2 -0.001 3.987 3.960 0.048 0.000 0.216 466 G HA3 -0.001 3.987 3.960 0.048 0.000 0.216 466 G C 1.203 176.382 174.900 0.465 0.000 1.137 466 G CA 0.853 46.166 45.100 0.356 0.000 0.798 466 G HN 0.610 nan 8.290 nan 0.000 0.536 467 W N -0.415 120.923 121.300 0.063 0.000 5.029 467 W HA 0.068 4.759 4.660 0.051 0.000 0.184 467 W C 1.417 177.879 176.519 -0.094 0.000 1.092 467 W CA 0.105 57.427 57.345 -0.039 0.000 2.098 467 W CB -0.175 29.226 29.460 -0.098 0.000 0.777 467 W HN 0.039 nan 8.180 nan 0.000 1.010 468 N N 1.651 120.418 118.700 0.110 0.000 2.104 468 N HA -0.174 4.594 4.740 0.048 0.000 0.190 468 N C 1.552 177.025 175.510 -0.061 0.000 1.024 468 N CA 2.091 55.143 53.050 0.004 0.000 0.853 468 N CB -0.605 37.965 38.487 0.139 0.000 1.008 468 N HN 0.128 nan 8.380 nan 0.000 0.424 469 I N 1.250 121.825 120.570 0.008 0.000 2.193 469 I HA -0.093 4.106 4.170 0.048 0.000 0.240 469 I C -0.698 175.367 176.117 -0.087 0.000 1.084 469 I CA 1.120 62.417 61.300 -0.005 0.000 1.365 469 I CB -2.199 35.821 38.000 0.034 0.000 1.064 469 I HN 0.046 nan 8.210 nan 0.000 0.410 470 P HA -0.116 nan 4.420 nan 0.000 0.215 470 P C 1.924 179.052 177.300 -0.286 0.000 1.157 470 P CA 1.507 64.464 63.100 -0.238 0.000 0.863 470 P CB -0.141 31.053 31.700 -0.844 0.000 0.787 471 M N -0.919 118.373 119.600 -0.513 0.000 2.254 471 M HA 0.046 4.555 4.480 0.048 0.000 0.265 471 M C 2.325 178.382 176.300 -0.405 0.000 1.066 471 M CA 1.601 56.525 55.300 -0.627 0.000 1.123 471 M CB -2.161 29.692 32.600 -1.246 0.000 1.388 471 M HN -0.016 nan 8.290 nan 0.000 0.425 472 G N 0.765 109.383 108.800 -0.304 0.000 2.421 472 G HA2 -0.164 3.824 3.960 0.048 0.000 0.216 472 G HA3 -0.164 3.824 3.960 0.048 0.000 0.216 472 G C 1.695 176.530 174.900 -0.109 0.000 1.171 472 G CA 0.486 45.482 45.100 -0.173 0.000 0.775 472 G HN 0.389 nan 8.290 nan 0.000 0.543 473 L N -0.060 121.123 121.223 -0.067 0.000 2.083 473 L HA -0.015 4.354 4.340 0.048 0.000 0.209 473 L C 2.856 179.740 176.870 0.024 0.000 1.083 473 L CA 0.717 55.573 54.840 0.027 0.000 0.752 473 L CB -0.308 41.836 42.059 0.142 0.000 0.899 473 L HN 0.219 nan 8.230 nan 0.000 0.433 474 I N -1.226 119.279 120.570 -0.107 0.000 2.233 474 I HA -0.216 3.983 4.170 0.048 0.000 0.243 474 I C 2.450 178.394 176.117 -0.288 0.000 1.093 474 I CA 0.718 61.820 61.300 -0.330 0.000 1.380 474 I CB -0.177 37.380 38.000 -0.739 0.000 1.067 474 I HN -0.034 nan 8.210 nan 0.000 0.413 475 V N 1.375 121.162 119.914 -0.212 0.000 2.324 475 V HA -0.316 3.833 4.120 0.048 0.000 0.250 475 V C 2.152 178.201 176.094 -0.075 0.000 1.060 475 V CA 2.094 64.328 62.300 -0.111 0.000 1.042 475 V CB -0.879 30.919 31.823 -0.043 0.000 0.650 475 V HN 0.441 nan 8.190 nan 0.000 0.450 476 N N 0.218 118.880 118.700 -0.063 0.000 2.028 476 N HA -0.173 4.596 4.740 0.048 0.000 0.194 476 N C 1.893 177.392 175.510 -0.018 0.000 1.050 476 N CA 1.528 54.560 53.050 -0.030 0.000 0.848 476 N CB -0.461 38.014 38.487 -0.019 0.000 1.038 476 N HN 0.557 nan 8.380 nan 0.000 0.423 477 Q N -0.875 118.923 119.800 -0.005 0.000 2.368 477 Q HA -0.070 4.299 4.340 0.048 0.000 0.210 477 Q C 1.197 177.197 176.000 -0.001 0.000 0.982 477 Q CA 1.136 56.953 55.803 0.024 0.000 0.884 477 Q CB -0.093 28.697 28.738 0.086 0.000 0.933 477 Q HN 0.290 nan 8.270 nan 0.000 0.460 478 T N -1.662 112.868 114.554 -0.041 0.000 3.015 478 T HA 0.171 4.549 4.350 0.048 0.000 0.250 478 T C 1.077 175.767 174.700 -0.018 0.000 1.057 478 T CA 0.716 62.797 62.100 -0.033 0.000 1.066 478 T CB 0.143 68.957 68.868 -0.090 0.000 0.959 478 T HN 0.554 nan 8.240 nan 0.000 0.488 479 G N 1.482 110.269 108.800 -0.021 0.000 2.187 479 G HA2 -0.227 3.762 3.960 0.048 0.000 0.261 479 G HA3 -0.227 3.762 3.960 0.048 0.000 0.261 479 G C 0.198 175.090 174.900 -0.014 0.000 1.000 479 G CA 0.758 45.851 45.100 -0.012 0.000 0.718 479 G HN 0.782 nan 8.290 nan 0.000 0.519 480 S N -2.269 113.418 115.700 -0.022 0.000 2.568 480 S HA 0.538 5.037 4.470 0.048 0.000 0.293 480 S C 0.879 175.465 174.600 -0.024 0.000 1.089 480 S CA 0.081 58.268 58.200 -0.023 0.000 0.945 480 S CB 1.559 64.746 63.200 -0.022 0.000 1.077 480 S HN 0.589 nan 8.310 nan 0.000 0.485 481 c N 3.142 121.722 118.600 -0.033 0.000 2.754 481 c HA 0.491 5.090 4.570 0.048 0.000 0.276 481 c C 1.663 175.635 174.090 -0.197 0.000 1.264 481 c CA 0.200 56.510 56.329 -0.032 0.000 1.700 481 c CB -1.585 40.913 42.510 -0.020 0.000 1.885 481 c HN 0.831 nan 8.230 nan 0.000 0.607 482 A N 0.765 123.482 122.820 -0.172 0.000 3.019 482 A HA 0.321 4.669 4.320 0.048 0.000 0.262 482 A C 1.084 178.537 177.584 -0.218 0.000 1.509 482 A CA -0.374 51.513 52.037 -0.251 0.000 1.159 482 A CB -1.101 17.828 19.000 -0.119 0.000 1.042 482 A HN 0.718 nan 8.150 nan 0.000 0.641 483 F N 0.072 120.005 119.950 -0.029 0.000 2.408 483 F HA -0.155 4.401 4.527 0.048 0.000 0.300 483 F C 1.496 177.329 175.800 0.055 0.000 1.090 483 F CA 0.833 58.788 58.000 -0.074 0.000 1.427 483 F CB -0.294 38.602 39.000 -0.174 0.000 1.070 483 F HN 0.442 nan 8.300 nan 0.000 0.549 484 D N 0.685 121.027 120.400 -0.097 0.000 2.349 484 D HA -0.114 4.555 4.640 0.048 0.000 0.224 484 D C 0.964 177.333 176.300 0.115 0.000 1.029 484 D CA 0.562 54.647 54.000 0.141 0.000 0.879 484 D CB -0.488 40.310 40.800 -0.003 0.000 0.906 484 D HN 0.603 nan 8.370 nan 0.000 0.528 485 E N -1.238 119.001 120.200 0.066 0.000 2.526 485 E HA 0.100 4.479 4.350 0.048 0.000 0.208 485 E C 0.734 177.373 176.600 0.064 0.000 0.997 485 E CA -0.447 55.986 56.400 0.056 0.000 0.961 485 E CB 0.116 29.819 29.700 0.005 0.000 1.030 485 E HN 0.085 nan 8.360 nan 0.000 0.483 486 F N 1.051 120.943 119.950 -0.097 0.000 2.074 486 F HA 0.016 4.568 4.527 0.042 0.000 0.293 486 F C 0.574 176.209 175.800 -0.276 0.000 1.116 486 F CA 0.927 58.767 58.000 -0.266 0.000 1.212 486 F CB 0.178 38.894 39.000 -0.474 0.000 0.998 486 F HN -0.193 nan 8.300 nan 0.000 0.471 487 F N 0.404 120.448 119.950 0.157 0.000 2.382 487 F HA 0.192 4.744 4.527 0.041 0.000 0.331 487 F C 1.814 177.637 175.800 0.039 0.000 1.121 487 F CA -0.108 57.933 58.000 0.068 0.000 1.183 487 F CB 0.621 39.759 39.000 0.230 0.000 1.207 487 F HN -0.055 nan 8.300 nan 0.000 0.555 488 S N 0.481 116.300 115.700 0.198 0.000 2.357 488 S HA 0.025 4.524 4.470 0.048 0.000 0.221 488 S C 0.161 174.843 174.600 0.137 0.000 1.031 488 S CA 0.478 58.745 58.200 0.112 0.000 0.982 488 S CB -0.248 62.987 63.200 0.058 0.000 0.853 488 S HN 0.708 nan 8.310 nan 0.000 0.458 489 Q N -0.320 119.575 119.800 0.158 0.000 2.416 489 Q HA 0.754 5.122 4.340 0.048 0.000 0.281 489 Q C -1.617 174.475 176.000 0.153 0.000 1.067 489 Q CA -0.628 55.258 55.803 0.139 0.000 0.809 489 Q CB 2.497 31.286 28.738 0.085 0.000 1.418 489 Q HN 0.260 nan 8.270 nan 0.000 0.411 490 S N 0.075 115.874 115.700 0.165 0.000 2.638 490 S HA 0.516 5.015 4.470 0.048 0.000 0.274 490 S C -1.615 173.088 174.600 0.172 0.000 1.157 490 S CA -0.651 57.659 58.200 0.182 0.000 0.826 490 S CB 1.824 65.212 63.200 0.314 0.000 1.139 490 S HN 0.725 nan 8.310 nan 0.000 0.474 491 c N 2.405 121.121 118.600 0.193 0.000 2.291 491 c HA 0.839 5.437 4.570 0.048 0.000 0.322 491 c C -0.100 174.157 174.090 0.279 0.000 1.205 491 c CA -0.195 56.254 56.329 0.200 0.000 1.495 491 c CB -1.242 41.375 42.510 0.179 0.000 2.127 491 c HN 0.881 nan 8.230 nan 0.000 0.452 492 A N 7.968 130.913 122.820 0.209 0.000 2.763 492 A HA 0.644 4.993 4.320 0.048 0.000 0.325 492 A C -2.800 174.810 177.584 0.043 0.000 1.209 492 A CA -1.080 51.043 52.037 0.143 0.000 0.764 492 A CB 0.309 19.321 19.000 0.019 0.000 1.120 492 A HN 0.693 nan 8.150 nan 0.000 0.463 493 P HA 0.246 nan 4.420 nan 0.000 0.263 493 P C 1.209 178.523 177.300 0.022 0.000 1.175 493 P CA 2.252 65.421 63.100 0.115 0.000 0.761 493 P CB 0.742 32.617 31.700 0.292 0.000 0.794 494 G N 1.050 109.847 108.800 -0.005 0.000 2.195 494 G HA2 -0.074 3.914 3.960 0.048 0.000 0.224 494 G HA3 -0.074 3.914 3.960 0.048 0.000 0.224 494 G C 0.369 175.216 174.900 -0.089 0.000 0.990 494 G CA 0.009 45.079 45.100 -0.050 0.000 0.639 494 G HN 0.835 nan 8.290 nan 0.000 0.514 495 A N -0.187 122.584 122.820 -0.083 0.000 2.247 495 A HA 0.646 4.995 4.320 0.048 0.000 0.313 495 A C 0.207 177.790 177.584 -0.002 0.000 1.109 495 A CA 0.400 52.405 52.037 -0.054 0.000 0.890 495 A CB 0.446 19.423 19.000 -0.038 0.000 1.239 495 A HN 0.448 nan 8.150 nan 0.000 0.506 496 D N -0.183 120.230 120.400 0.021 0.000 2.434 496 D HA 0.173 4.842 4.640 0.048 0.000 0.252 496 D C -1.703 174.617 176.300 0.033 0.000 1.185 496 D CA -1.448 52.568 54.000 0.026 0.000 0.886 496 D CB 0.890 41.711 40.800 0.035 0.000 1.148 496 D HN 0.041 nan 8.370 nan 0.000 0.483 497 P HA -0.110 nan 4.420 nan 0.000 0.221 497 P C 0.509 177.830 177.300 0.035 0.000 1.145 497 P CA 1.284 64.402 63.100 0.030 0.000 0.795 497 P CB 0.213 31.925 31.700 0.019 0.000 0.775 498 K N -0.771 119.649 120.400 0.033 0.000 2.379 498 K HA 0.093 4.442 4.320 0.048 0.000 0.194 498 K C 1.042 177.668 176.600 0.043 0.000 1.031 498 K CA 0.141 56.448 56.287 0.034 0.000 1.037 498 K CB 0.039 32.554 32.500 0.026 0.000 0.824 498 K HN 0.226 nan 8.250 nan 0.000 0.516 499 S N 0.847 116.579 115.700 0.053 0.000 2.669 499 S HA 0.129 4.628 4.470 0.048 0.000 0.270 499 S C 1.208 175.857 174.600 0.082 0.000 1.225 499 S CA -0.893 57.347 58.200 0.067 0.000 0.991 499 S CB 1.360 64.607 63.200 0.078 0.000 0.987 499 S HN 0.270 nan 8.310 nan 0.000 0.552 500 R N 0.282 120.838 120.500 0.095 0.000 2.193 500 R HA -0.009 4.360 4.340 0.048 0.000 0.229 500 R C 1.575 177.965 176.300 0.149 0.000 1.110 500 R CA 1.182 57.349 56.100 0.112 0.000 0.988 500 R CB -1.049 29.321 30.300 0.116 0.000 0.871 500 R HN 0.679 nan 8.270 nan 0.000 0.458 501 L N 0.245 121.568 121.223 0.167 0.000 2.362 501 L HA -0.077 4.292 4.340 0.048 0.000 0.219 501 L C 1.440 178.401 176.870 0.151 0.000 1.134 501 L CA 0.539 55.497 54.840 0.197 0.000 0.807 501 L CB 0.012 42.199 42.059 0.214 0.000 0.927 501 L HN 0.330 nan 8.230 nan 0.000 0.447 502 c N -1.463 117.208 118.600 0.117 0.000 3.336 502 c HA 0.329 4.928 4.570 0.048 0.000 0.291 502 c C 2.623 176.772 174.090 0.098 0.000 1.363 502 c CA -0.180 56.210 56.329 0.101 0.000 1.737 502 c CB -0.308 42.246 42.510 0.074 0.000 2.274 502 c HN 0.529 nan 8.230 nan 0.000 0.663 503 A N 0.787 123.666 122.820 0.099 0.000 1.940 503 A HA -0.128 4.221 4.320 0.048 0.000 0.219 503 A C 1.669 179.305 177.584 0.086 0.000 1.176 503 A CA 1.771 53.858 52.037 0.084 0.000 0.631 503 A CB -0.273 18.774 19.000 0.079 0.000 0.814 503 A HN 0.446 nan 8.150 nan 0.000 0.446 504 L N -0.718 120.564 121.223 0.098 0.000 2.567 504 L HA 0.148 4.517 4.340 0.048 0.000 0.225 504 L C 0.722 177.701 176.870 0.182 0.000 1.119 504 L CA -0.178 54.721 54.840 0.098 0.000 0.871 504 L CB -0.867 41.217 42.059 0.042 0.000 1.036 504 L HN 0.343 nan 8.230 nan 0.000 0.459 505 c N -0.608 118.103 118.600 0.185 0.000 2.657 505 c HA 0.449 5.048 4.570 0.048 0.000 0.404 505 c C 1.828 176.006 174.090 0.147 0.000 1.291 505 c CA 0.045 56.512 56.329 0.230 0.000 2.218 505 c CB 0.743 43.348 42.510 0.157 0.000 2.687 505 c HN 0.550 nan 8.230 nan 0.000 0.634 506 A N 1.251 124.106 122.820 0.059 0.000 2.192 506 A HA 0.585 4.933 4.320 0.048 0.000 0.208 506 A C 1.135 178.681 177.584 -0.063 0.000 1.220 506 A CA 1.024 53.039 52.037 -0.037 0.000 0.900 506 A CB -0.729 18.150 19.000 -0.201 0.000 0.937 506 A HN 2.115 nan 8.150 nan 0.000 0.487 507 G N 0.705 109.467 108.800 -0.064 0.000 2.642 507 G HA2 -0.076 3.913 3.960 0.048 0.000 0.231 507 G HA3 -0.076 3.913 3.960 0.048 0.000 0.231 507 G C -0.300 174.551 174.900 -0.083 0.000 1.338 507 G CA 0.164 45.231 45.100 -0.055 0.000 0.883 507 G HN 0.995 nan 8.290 nan 0.000 0.570 508 D N -0.849 119.516 120.400 -0.060 0.000 2.507 508 D HA 0.403 5.072 4.640 0.048 0.000 0.280 508 D C 1.206 177.475 176.300 -0.052 0.000 1.219 508 D CA 0.330 54.295 54.000 -0.058 0.000 1.085 508 D CB -0.082 40.694 40.800 -0.040 0.000 1.134 508 D HN 0.285 nan 8.370 nan 0.000 0.583 509 D N -0.720 119.658 120.400 -0.037 0.000 2.133 509 D HA -0.195 4.474 4.640 0.048 0.000 0.192 509 D C 1.522 177.809 176.300 -0.022 0.000 1.001 509 D CA 1.473 55.457 54.000 -0.026 0.000 0.844 509 D CB -0.067 40.725 40.800 -0.013 0.000 0.944 509 D HN 0.512 nan 8.370 nan 0.000 0.447 510 Q N -0.692 119.096 119.800 -0.019 0.000 2.320 510 Q HA 0.257 4.626 4.340 0.048 0.000 0.201 510 Q C 0.958 176.949 176.000 -0.015 0.000 0.910 510 Q CA 0.377 56.172 55.803 -0.014 0.000 0.946 510 Q CB 0.963 29.694 28.738 -0.011 0.000 1.062 510 Q HN 0.323 nan 8.270 nan 0.000 0.503 511 G N 1.199 109.985 108.800 -0.022 0.000 2.143 511 G HA2 -0.269 3.719 3.960 0.048 0.000 0.248 511 G HA3 -0.269 3.719 3.960 0.048 0.000 0.248 511 G C 0.111 175.001 174.900 -0.017 0.000 0.991 511 G CA 0.103 45.191 45.100 -0.020 0.000 0.689 511 G HN 0.261 nan 8.290 nan 0.000 0.522 512 L N -0.677 120.534 121.223 -0.020 0.000 2.431 512 L HA 0.541 4.910 4.340 0.048 0.000 0.260 512 L C 1.003 177.859 176.870 -0.023 0.000 1.098 512 L CA -0.354 54.475 54.840 -0.018 0.000 0.800 512 L CB 0.566 42.614 42.059 -0.018 0.000 1.210 512 L HN 0.077 nan 8.230 nan 0.000 0.465 513 D N 0.211 120.598 120.400 -0.022 0.000 2.945 513 D HA -0.175 4.494 4.640 0.048 0.000 0.225 513 D C 0.273 176.559 176.300 -0.022 0.000 1.158 513 D CA 0.943 54.927 54.000 -0.028 0.000 0.805 513 D CB -0.564 40.212 40.800 -0.040 0.000 1.098 513 D HN 0.536 nan 8.370 nan 0.000 0.426 514 K N 0.016 120.410 120.400 -0.010 0.000 2.453 514 K HA 0.136 4.485 4.320 0.048 0.000 0.280 514 K C 0.873 177.481 176.600 0.014 0.000 1.045 514 K CA 0.639 56.928 56.287 0.004 0.000 1.059 514 K CB 0.279 32.787 32.500 0.013 0.000 0.901 514 K HN 0.417 nan 8.250 nan 0.000 0.475 515 c N 2.638 121.256 118.600 0.030 0.000 4.617 515 c HA -0.174 4.424 4.570 0.048 0.000 0.260 515 c C 0.455 174.558 174.090 0.021 0.000 1.288 515 c CA 0.319 56.676 56.329 0.046 0.000 1.668 515 c CB -2.625 39.914 42.510 0.048 0.000 1.518 515 c HN 0.711 nan 8.230 nan 0.000 0.708 516 V N -0.517 119.390 119.914 -0.012 0.000 2.715 516 V HA 0.472 4.620 4.120 0.048 0.000 0.299 516 V C -1.153 174.896 176.094 -0.075 0.000 1.054 516 V CA -0.635 61.636 62.300 -0.049 0.000 1.077 516 V CB 0.618 32.393 31.823 -0.080 0.000 0.972 516 V HN 0.379 nan 8.190 nan 0.000 0.484 517 P HA 0.240 nan 4.420 nan 0.000 0.220 517 P C -0.974 175.983 177.300 -0.571 0.000 1.806 517 P CA 0.190 63.226 63.100 -0.107 0.000 0.976 517 P CB -0.626 31.105 31.700 0.051 0.000 1.952 518 N N -1.522 116.663 118.700 -0.858 0.000 2.934 518 N HA 0.107 4.875 4.740 0.048 0.000 0.253 518 N C 0.516 175.548 175.510 -0.796 0.000 1.466 518 N CA -0.774 51.692 53.050 -0.974 0.000 0.858 518 N CB -0.054 38.191 38.487 -0.403 0.000 1.459 518 N HN -0.196 nan 8.380 nan 0.000 0.532 519 S N -1.162 114.313 115.700 -0.376 0.000 2.595 519 S HA -0.036 4.463 4.470 0.048 0.000 0.235 519 S C 0.952 175.531 174.600 -0.036 0.000 0.974 519 S CA 0.372 58.550 58.200 -0.035 0.000 0.942 519 S CB -0.481 62.779 63.200 0.100 0.000 0.766 519 S HN 0.563 nan 8.310 nan 0.000 0.536 520 K N 0.803 121.147 120.400 -0.093 0.000 2.283 520 K HA 0.000 4.349 4.320 0.048 0.000 0.202 520 K C 0.754 177.319 176.600 -0.058 0.000 1.048 520 K CA 0.868 57.118 56.287 -0.061 0.000 0.948 520 K CB -0.043 32.417 32.500 -0.068 0.000 0.742 520 K HN 0.539 nan 8.250 nan 0.000 0.458 521 E N 1.758 121.924 120.200 -0.057 0.000 2.259 521 E HA -0.029 4.350 4.350 0.048 0.000 0.281 521 E C 0.654 177.234 176.600 -0.035 0.000 1.037 521 E CA 0.088 56.470 56.400 -0.030 0.000 0.854 521 E CB 1.363 31.079 29.700 0.026 0.000 1.051 521 E HN -0.038 nan 8.360 nan 0.000 0.409 522 K N 3.569 123.863 120.400 -0.177 0.000 2.063 522 K HA -0.181 4.167 4.320 0.048 0.000 0.208 522 K C 0.192 176.593 176.600 -0.331 0.000 1.048 522 K CA 1.340 57.423 56.287 -0.341 0.000 0.928 522 K CB -0.114 32.001 32.500 -0.641 0.000 0.713 522 K HN 0.619 nan 8.250 nan 0.000 0.442 523 Y N -0.187 120.119 120.300 0.010 0.000 2.645 523 Y HA 0.131 4.712 4.550 0.051 0.000 0.307 523 Y C -0.335 175.611 175.900 0.075 0.000 1.151 523 Y CA -1.051 57.047 58.100 -0.003 0.000 1.291 523 Y CB -0.824 37.625 38.460 -0.018 0.000 1.135 523 Y HN 0.064 nan 8.280 nan 0.000 0.523 524 Y N 0.917 121.268 120.300 0.085 0.000 2.309 524 Y HA 0.532 5.113 4.550 0.051 0.000 0.327 524 Y C 0.913 176.865 175.900 0.086 0.000 1.172 524 Y CA 0.373 58.522 58.100 0.081 0.000 1.280 524 Y CB 0.445 38.933 38.460 0.047 0.000 1.234 524 Y HN 0.422 nan 8.280 nan 0.000 0.512 525 G N 3.672 111.957 108.800 -0.858 0.000 2.782 525 G HA2 -0.342 3.646 3.960 0.048 0.000 0.228 525 G HA3 -0.342 3.646 3.960 0.048 0.000 0.228 525 G C -0.175 174.588 174.900 -0.227 0.000 1.372 525 G CA 0.075 44.727 45.100 -0.746 0.000 0.862 525 G HN 0.753 nan 8.290 nan 0.000 0.547 526 Y N 0.215 120.476 120.300 -0.065 0.000 2.081 526 Y HA -0.131 4.447 4.550 0.047 0.000 0.280 526 Y C 3.499 179.449 175.900 0.082 0.000 1.163 526 Y CA 2.655 60.763 58.100 0.014 0.000 1.135 526 Y CB -1.155 37.297 38.460 -0.013 0.000 0.970 526 Y HN 0.619 nan 8.280 nan 0.000 0.498 527 T N -0.549 114.172 114.554 0.279 0.000 2.708 527 T HA -0.172 4.207 4.350 0.048 0.000 0.266 527 T C 2.240 177.055 174.700 0.192 0.000 1.037 527 T CA 1.550 63.829 62.100 0.298 0.000 1.146 527 T CB -0.996 68.051 68.868 0.298 0.000 0.865 527 T HN 0.598 nan 8.240 nan 0.000 0.435 528 G N 0.859 109.733 108.800 0.123 0.000 2.418 528 G HA2 -0.034 3.955 3.960 0.048 0.000 0.217 528 G HA3 -0.034 3.955 3.960 0.048 0.000 0.217 528 G C 1.799 176.774 174.900 0.125 0.000 1.158 528 G CA 0.894 46.058 45.100 0.106 0.000 0.771 528 G HN 0.579 nan 8.290 nan 0.000 0.545 529 A N 0.143 123.026 122.820 0.105 0.000 1.930 529 A HA 0.146 4.495 4.320 0.048 0.000 0.217 529 A C 2.133 179.747 177.584 0.049 0.000 1.175 529 A CA 1.375 53.450 52.037 0.063 0.000 0.627 529 A CB -0.472 18.581 19.000 0.088 0.000 0.815 529 A HN 0.342 nan 8.150 nan 0.000 0.443 530 F N 0.728 120.668 119.950 -0.017 0.000 2.146 530 F HA -0.095 4.456 4.527 0.041 0.000 0.298 530 F C 2.290 178.049 175.800 -0.069 0.000 1.096 530 F CA 1.675 59.663 58.000 -0.019 0.000 1.275 530 F CB -0.365 38.670 39.000 0.058 0.000 1.008 530 F HN 0.230 nan 8.300 nan 0.000 0.480 531 R N -0.385 119.915 120.500 -0.333 0.000 2.105 531 R HA -0.227 4.142 4.340 0.048 0.000 0.239 531 R C 2.619 178.660 176.300 -0.432 0.000 1.135 531 R CA 1.659 57.331 56.100 -0.713 0.000 0.967 531 R CB -1.172 28.420 30.300 -1.181 0.000 0.861 531 R HN 0.549 nan 8.270 nan 0.000 0.442 532 c N 0.447 118.770 118.600 -0.461 0.000 2.429 532 c HA -0.093 4.506 4.570 0.048 0.000 0.277 532 c C 2.522 176.329 174.090 -0.472 0.000 1.262 532 c CA 0.843 56.671 56.329 -0.834 0.000 1.733 532 c CB -1.094 40.901 42.510 -0.858 0.000 2.010 532 c HN 0.658 nan 8.230 nan 0.000 0.483 533 L N 2.214 123.233 121.223 -0.341 0.000 2.005 533 L HA 0.127 4.496 4.340 0.048 0.000 0.207 533 L C 2.726 179.482 176.870 -0.190 0.000 1.072 533 L CA 2.650 57.350 54.840 -0.234 0.000 0.744 533 L CB -1.074 40.892 42.059 -0.155 0.000 0.895 533 L HN 0.350 nan 8.230 nan 0.000 0.433 534 A N -0.886 121.772 122.820 -0.269 0.000 1.972 534 A HA -0.199 4.150 4.320 0.048 0.000 0.219 534 A C 1.992 179.557 177.584 -0.033 0.000 1.169 534 A CA 1.766 53.749 52.037 -0.090 0.000 0.635 534 A CB -0.647 18.316 19.000 -0.061 0.000 0.810 534 A HN 0.668 nan 8.150 nan 0.000 0.446 535 E N -0.152 120.000 120.200 -0.081 0.000 2.445 535 E HA 0.030 4.408 4.350 0.048 0.000 0.189 535 E C -0.628 175.933 176.600 -0.065 0.000 1.069 535 E CA 0.150 56.531 56.400 -0.032 0.000 0.871 535 E CB -0.008 29.688 29.700 -0.007 0.000 0.991 535 E HN 0.438 nan 8.360 nan 0.000 0.481 536 D N -0.052 120.289 120.400 -0.098 0.000 2.800 536 D HA -0.156 4.512 4.640 0.048 0.000 0.232 536 D C 0.796 177.031 176.300 -0.109 0.000 1.137 536 D CA 0.344 54.287 54.000 -0.095 0.000 0.718 536 D CB -1.305 39.456 40.800 -0.064 0.000 1.084 536 D HN 0.151 nan 8.370 nan 0.000 0.432 537 V N -0.803 119.006 119.914 -0.175 0.000 2.599 537 V HA 0.135 4.284 4.120 0.048 0.000 0.245 537 V C 1.727 177.719 176.094 -0.170 0.000 1.046 537 V CA 1.773 63.964 62.300 -0.181 0.000 1.065 537 V CB 0.497 32.129 31.823 -0.318 0.000 0.703 537 V HN 0.371 nan 8.190 nan 0.000 0.464 538 G N -1.294 107.381 108.800 -0.207 0.000 2.568 538 G HA2 0.372 4.360 3.960 0.048 0.000 0.313 538 G HA3 0.372 4.360 3.960 0.048 0.000 0.313 538 G C -0.268 174.547 174.900 -0.141 0.000 1.227 538 G CA -0.176 44.822 45.100 -0.168 0.000 0.979 538 G HN 0.115 nan 8.290 nan 0.000 0.486 539 D N -1.302 119.024 120.400 -0.123 0.000 2.305 539 D HA 0.035 4.703 4.640 0.048 0.000 0.206 539 D C 0.457 176.686 176.300 -0.118 0.000 0.974 539 D CA 0.855 54.798 54.000 -0.095 0.000 0.871 539 D CB 1.245 42.013 40.800 -0.054 0.000 0.947 539 D HN 0.102 nan 8.370 nan 0.000 0.516 540 V N -0.108 119.680 119.914 -0.209 0.000 3.012 540 V HA 0.647 4.796 4.120 0.048 0.000 0.307 540 V C -1.779 174.035 176.094 -0.467 0.000 1.166 540 V CA -0.779 61.334 62.300 -0.311 0.000 0.974 540 V CB 2.143 33.742 31.823 -0.373 0.000 1.040 540 V HN 0.051 nan 8.190 nan 0.000 0.428 541 A N 5.276 127.837 122.820 -0.433 0.000 2.343 541 A HA 0.883 5.232 4.320 0.048 0.000 0.316 541 A C -1.410 175.929 177.584 -0.410 0.000 1.104 541 A CA -0.362 51.466 52.037 -0.348 0.000 0.768 541 A CB 1.063 20.028 19.000 -0.059 0.000 1.213 541 A HN 0.729 nan 8.150 nan 0.000 0.456 542 F N 2.925 122.862 119.950 -0.023 0.000 2.308 542 F HA 0.481 5.035 4.527 0.046 0.000 0.370 542 F C 0.748 176.635 175.800 0.145 0.000 1.100 542 F CA -0.221 57.822 58.000 0.071 0.000 1.108 542 F CB 1.286 40.320 39.000 0.057 0.000 1.293 542 F HN 0.550 nan 8.300 nan 0.000 0.478 543 V N 0.099 120.190 119.914 0.295 0.000 4.504 543 V HA 0.695 4.843 4.120 0.048 0.000 0.298 543 V C -0.785 175.472 176.094 0.271 0.000 1.446 543 V CA -1.171 61.331 62.300 0.336 0.000 0.890 543 V CB 1.696 33.662 31.823 0.238 0.000 1.281 543 V HN 0.444 nan 8.190 nan 0.000 0.461 544 K N -0.515 119.944 120.400 0.098 0.000 2.350 544 K HA 0.529 4.877 4.320 0.048 0.000 0.241 544 K C 0.556 177.124 176.600 -0.053 0.000 0.994 544 K CA -0.091 56.211 56.287 0.026 0.000 0.839 544 K CB 1.715 34.115 32.500 -0.166 0.000 1.244 544 K HN 0.587 nan 8.250 nan 0.000 0.443 545 N N 1.065 119.764 118.700 -0.002 0.000 2.094 545 N HA -0.245 4.524 4.740 0.048 0.000 0.191 545 N C 0.471 175.994 175.510 0.022 0.000 1.023 545 N CA 2.475 55.543 53.050 0.030 0.000 0.857 545 N CB -0.241 38.267 38.487 0.035 0.000 1.013 545 N HN 0.739 nan 8.380 nan 0.000 0.426 546 D N -1.429 118.907 120.400 -0.108 0.000 2.178 546 D HA -0.102 4.567 4.640 0.048 0.000 0.201 546 D C 1.633 177.858 176.300 -0.125 0.000 0.980 546 D CA 1.507 55.435 54.000 -0.120 0.000 0.842 546 D CB -0.359 40.303 40.800 -0.231 0.000 0.948 546 D HN 0.323 nan 8.370 nan 0.000 0.472 547 T N 0.025 114.435 114.554 -0.240 0.000 2.720 547 T HA -0.139 4.240 4.350 0.048 0.000 0.268 547 T C 2.190 176.587 174.700 -0.504 0.000 1.037 547 T CA 0.789 62.709 62.100 -0.300 0.000 1.144 547 T CB -0.397 68.308 68.868 -0.271 0.000 0.864 547 T HN 0.019 nan 8.240 nan 0.000 0.444 548 V N -0.192 119.369 119.914 -0.589 0.000 2.295 548 V HA -0.180 3.969 4.120 0.048 0.000 0.246 548 V C 2.140 177.917 176.094 -0.528 0.000 1.049 548 V CA 1.492 63.272 62.300 -0.867 0.000 1.024 548 V CB -0.792 30.692 31.823 -0.565 0.000 0.648 548 V HN 0.578 nan 8.190 nan 0.000 0.447 549 W N 0.378 121.488 121.300 -0.317 0.000 2.388 549 W HA -0.069 4.611 4.660 0.033 0.000 0.294 549 W C 2.442 178.858 176.519 -0.173 0.000 1.212 549 W CA 1.163 58.388 57.345 -0.199 0.000 1.271 549 W CB -0.285 29.084 29.460 -0.151 0.000 1.126 549 W HN 0.253 nan 8.180 nan 0.000 0.535 550 E N -0.515 119.692 120.200 0.012 0.000 2.482 550 E HA -0.051 4.327 4.350 0.048 0.000 0.196 550 E C 0.919 177.489 176.600 -0.050 0.000 1.047 550 E CA 0.458 56.847 56.400 -0.018 0.000 0.869 550 E CB -0.140 29.538 29.700 -0.038 0.000 0.836 550 E HN 0.290 nan 8.360 nan 0.000 0.520 551 N N 0.642 119.282 118.700 -0.100 0.000 2.238 551 N HA 0.033 4.802 4.740 0.048 0.000 0.235 551 N C -0.391 175.095 175.510 -0.039 0.000 1.209 551 N CA 0.260 53.275 53.050 -0.058 0.000 0.879 551 N CB 1.353 39.912 38.487 0.120 0.000 1.136 551 N HN 0.065 nan 8.380 nan 0.000 0.517 552 T N -2.652 111.857 114.554 -0.074 0.000 2.907 552 T HA 0.361 4.740 4.350 0.048 0.000 0.290 552 T C 0.172 174.841 174.700 -0.051 0.000 1.066 552 T CA -0.519 61.554 62.100 -0.045 0.000 1.012 552 T CB 1.596 70.409 68.868 -0.092 0.000 1.184 552 T HN -0.068 nan 8.240 nan 0.000 0.522 553 N N 0.193 118.874 118.700 -0.031 0.000 2.710 553 N HA -0.138 4.630 4.740 0.048 0.000 0.249 553 N C 1.017 176.514 175.510 -0.022 0.000 1.059 553 N CA 1.890 54.924 53.050 -0.026 0.000 0.720 553 N CB -1.537 36.929 38.487 -0.035 0.000 0.983 553 N HN 1.705 nan 8.380 nan 0.000 0.544 554 G N -1.442 107.338 108.800 -0.034 0.000 2.148 554 G HA2 -0.347 3.642 3.960 0.048 0.000 0.254 554 G HA3 -0.347 3.642 3.960 0.048 0.000 0.254 554 G C 0.688 175.564 174.900 -0.040 0.000 0.981 554 G CA 0.434 45.512 45.100 -0.038 0.000 0.670 554 G HN 0.447 nan 8.290 nan 0.000 0.528 555 E N -0.014 120.162 120.200 -0.041 0.000 2.358 555 E HA 0.046 4.424 4.350 0.048 0.000 0.195 555 E C 2.252 178.819 176.600 -0.054 0.000 1.010 555 E CA 1.151 57.531 56.400 -0.033 0.000 0.856 555 E CB 0.239 29.931 29.700 -0.014 0.000 0.795 555 E HN 0.569 nan 8.360 nan 0.000 0.504 556 S N -0.565 115.078 115.700 -0.095 0.000 2.524 556 S HA -0.046 4.452 4.470 0.048 0.000 0.222 556 S C 1.395 175.916 174.600 -0.131 0.000 1.040 556 S CA 1.412 59.537 58.200 -0.125 0.000 0.915 556 S CB 0.025 63.097 63.200 -0.215 0.000 0.831 556 S HN 0.288 nan 8.310 nan 0.000 0.492 557 T N -0.358 114.120 114.554 -0.126 0.000 10.235 557 T HA -0.304 4.074 4.350 0.048 0.000 0.395 557 T C 0.463 175.083 174.700 -0.133 0.000 1.613 557 T CA 1.613 63.653 62.100 -0.101 0.000 2.565 557 T CB -2.711 66.123 68.868 -0.057 0.000 2.818 557 T HN 1.495 nan 8.240 nan 0.000 1.101 558 A N 2.768 125.461 122.820 -0.212 0.000 2.565 558 A HA 0.383 4.731 4.320 0.048 0.000 0.237 558 A C 1.550 178.952 177.584 -0.303 0.000 1.053 558 A CA 0.534 52.414 52.037 -0.262 0.000 0.755 558 A CB 0.082 18.810 19.000 -0.452 0.000 0.980 558 A HN 0.708 nan 8.150 nan 0.000 0.506 559 D N 2.952 123.290 120.400 -0.104 0.000 2.149 559 D HA -0.262 4.407 4.640 0.048 0.000 0.194 559 D C 1.458 177.763 176.300 0.008 0.000 1.001 559 D CA 2.032 56.024 54.000 -0.012 0.000 0.849 559 D CB -0.465 40.388 40.800 0.089 0.000 0.939 559 D HN 0.950 nan 8.370 nan 0.000 0.449 560 W N 1.015 122.343 121.300 0.047 0.000 2.800 560 W HA 0.500 5.186 4.660 0.043 0.000 0.249 560 W C 1.180 177.731 176.519 0.053 0.000 1.294 560 W CA 0.479 57.853 57.345 0.048 0.000 1.402 560 W CB -0.245 29.250 29.460 0.057 0.000 1.126 560 W HN 0.047 nan 8.180 nan 0.000 0.652 561 A N 0.560 122.973 122.820 -0.677 0.000 2.469 561 A HA 0.154 4.503 4.320 0.048 0.000 0.245 561 A C 1.921 179.333 177.584 -0.286 0.000 1.221 561 A CA -0.298 51.381 52.037 -0.596 0.000 0.946 561 A CB -0.077 18.199 19.000 -1.207 0.000 1.049 561 A HN 0.064 nan 8.150 nan 0.000 0.529 562 K N 0.740 121.011 120.400 -0.214 0.000 2.089 562 K HA -0.138 4.210 4.320 0.048 0.000 0.210 562 K C 0.370 176.933 176.600 -0.062 0.000 1.048 562 K CA 1.456 57.673 56.287 -0.116 0.000 0.926 562 K CB -0.096 32.360 32.500 -0.073 0.000 0.714 562 K HN 0.358 nan 8.250 nan 0.000 0.448 563 N N 0.696 119.377 118.700 -0.032 0.000 2.251 563 N HA 0.108 4.877 4.740 0.048 0.000 0.217 563 N C -0.338 175.189 175.510 0.029 0.000 1.124 563 N CA 0.124 53.173 53.050 -0.002 0.000 0.843 563 N CB 0.407 38.898 38.487 0.006 0.000 1.024 563 N HN 0.099 nan 8.380 nan 0.000 0.501 564 L N 0.993 122.245 121.223 0.049 0.000 2.331 564 L HA 0.261 4.629 4.340 0.048 0.000 0.278 564 L C 0.684 177.637 176.870 0.138 0.000 1.106 564 L CA -0.155 54.778 54.840 0.154 0.000 0.824 564 L CB 0.752 42.959 42.059 0.248 0.000 1.142 564 L HN -0.259 nan 8.230 nan 0.000 0.443 565 K N 3.747 124.247 120.400 0.166 0.000 2.323 565 K HA 0.317 4.666 4.320 0.048 0.000 0.259 565 K C 0.804 177.512 176.600 0.180 0.000 0.947 565 K CA -0.510 55.836 56.287 0.097 0.000 0.819 565 K CB 1.620 34.138 32.500 0.030 0.000 1.109 565 K HN 0.486 nan 8.250 nan 0.000 0.429 566 R N 1.352 121.886 120.500 0.056 0.000 2.133 566 R HA -0.168 4.201 4.340 0.048 0.000 0.247 566 R C 1.115 177.465 176.300 0.084 0.000 1.151 566 R CA 1.296 57.396 56.100 0.001 0.000 0.971 566 R CB 0.110 30.214 30.300 -0.327 0.000 0.866 566 R HN 0.573 nan 8.270 nan 0.000 0.447 567 E N 0.841 121.050 120.200 0.016 0.000 2.401 567 E HA -0.139 4.240 4.350 0.048 0.000 0.199 567 E C 0.627 177.216 176.600 -0.019 0.000 1.023 567 E CA 0.896 57.296 56.400 -0.000 0.000 0.859 567 E CB -0.087 29.602 29.700 -0.018 0.000 0.780 567 E HN 0.271 nan 8.360 nan 0.000 0.523 568 D N -0.823 119.546 120.400 -0.052 0.000 2.336 568 D HA 0.021 4.690 4.640 0.048 0.000 0.229 568 D C -0.223 175.777 176.300 -0.500 0.000 1.061 568 D CA 0.278 54.105 54.000 -0.288 0.000 0.875 568 D CB -0.055 40.498 40.800 -0.411 0.000 0.904 568 D HN 0.052 nan 8.370 nan 0.000 0.525 569 F N -0.020 119.925 119.950 -0.008 0.000 2.593 569 F HA 0.510 5.056 4.527 0.031 0.000 0.320 569 F C 0.612 176.413 175.800 0.002 0.000 1.060 569 F CA -1.002 57.006 58.000 0.014 0.000 0.940 569 F CB 1.770 40.804 39.000 0.056 0.000 1.268 569 F HN -0.522 nan 8.300 nan 0.000 0.475 570 R N 1.640 122.268 120.500 0.213 0.000 2.651 570 R HA 0.531 4.900 4.340 0.048 0.000 0.278 570 R C -1.563 174.816 176.300 0.131 0.000 1.010 570 R CA -0.874 55.303 56.100 0.128 0.000 0.896 570 R CB 2.413 32.761 30.300 0.080 0.000 1.211 570 R HN 0.605 nan 8.270 nan 0.000 0.456 571 L N 3.295 124.582 121.223 0.107 0.000 2.350 571 L HA 0.467 4.836 4.340 0.048 0.000 0.275 571 L C 0.174 177.107 176.870 0.105 0.000 1.099 571 L CA -0.637 54.266 54.840 0.105 0.000 0.808 571 L CB 0.653 42.770 42.059 0.097 0.000 1.149 571 L HN 0.283 nan 8.230 nan 0.000 0.442 572 L N 2.600 123.902 121.223 0.131 0.000 2.264 572 L HA 0.365 4.734 4.340 0.048 0.000 0.289 572 L C -0.347 176.590 176.870 0.110 0.000 1.044 572 L CA -0.486 54.455 54.840 0.168 0.000 0.807 572 L CB 1.326 43.557 42.059 0.287 0.000 1.192 572 L HN 0.705 nan 8.230 nan 0.000 0.425 573 c N 2.908 121.543 118.600 0.058 0.000 2.362 573 c HA 0.265 4.864 4.570 0.048 0.000 0.363 573 c C 1.983 175.990 174.090 -0.138 0.000 1.220 573 c CA -0.754 55.542 56.329 -0.055 0.000 2.379 573 c CB 1.229 43.710 42.510 -0.048 0.000 2.351 573 c HN 0.821 nan 8.230 nan 0.000 0.582 574 L N 1.408 122.455 121.223 -0.294 0.000 2.275 574 L HA -0.091 4.278 4.340 0.048 0.000 0.215 574 L C 1.879 178.640 176.870 -0.182 0.000 1.119 574 L CA 1.365 55.941 54.840 -0.441 0.000 0.790 574 L CB -0.365 41.436 42.059 -0.430 0.000 0.919 574 L HN 0.828 nan 8.230 nan 0.000 0.443 575 D N -0.684 119.661 120.400 -0.091 0.000 2.324 575 D HA 0.021 4.689 4.640 0.048 0.000 0.235 575 D C 1.324 177.649 176.300 0.041 0.000 1.095 575 D CA 0.707 54.696 54.000 -0.019 0.000 0.871 575 D CB 0.037 40.821 40.800 -0.027 0.000 0.906 575 D HN 0.220 nan 8.370 nan 0.000 0.522 576 G N -0.970 107.883 108.800 0.089 0.000 2.141 576 G HA2 -0.237 3.752 3.960 0.048 0.000 0.242 576 G HA3 -0.237 3.752 3.960 0.048 0.000 0.242 576 G C 0.306 175.264 174.900 0.098 0.000 0.982 576 G CA 0.333 45.513 45.100 0.133 0.000 0.662 576 G HN 0.497 nan 8.290 nan 0.000 0.527 577 T N -0.105 114.492 114.554 0.072 0.000 2.952 577 T HA 0.733 5.112 4.350 0.048 0.000 0.286 577 T C 0.327 175.067 174.700 0.066 0.000 1.024 577 T CA -0.406 61.727 62.100 0.055 0.000 1.029 577 T CB 1.223 70.108 68.868 0.028 0.000 1.094 577 T HN 0.380 nan 8.240 nan 0.000 0.515 578 R N 1.118 121.652 120.500 0.058 0.000 2.599 578 R HA 0.633 5.002 4.340 0.048 0.000 0.295 578 R C -0.699 175.632 176.300 0.050 0.000 0.963 578 R CA -0.789 55.349 56.100 0.063 0.000 0.883 578 R CB 1.761 32.097 30.300 0.059 0.000 1.171 578 R HN 0.430 nan 8.270 nan 0.000 0.450 579 K N 2.235 122.669 120.400 0.056 0.000 2.482 579 K HA 0.453 4.802 4.320 0.048 0.000 0.257 579 K C -2.700 173.937 176.600 0.062 0.000 0.969 579 K CA -2.227 54.091 56.287 0.052 0.000 0.842 579 K CB 2.365 34.893 32.500 0.048 0.000 1.359 579 K HN 0.252 nan 8.250 nan 0.000 0.441 580 P HA -0.099 nan 4.420 nan 0.000 0.269 580 P C 0.801 178.149 177.300 0.080 0.000 1.217 580 P CA -0.289 62.847 63.100 0.059 0.000 0.783 580 P CB 0.453 32.184 31.700 0.051 0.000 0.898 581 V N -0.774 119.176 119.914 0.061 0.000 3.305 581 V HA -0.125 4.024 4.120 0.048 0.000 0.269 581 V C 1.365 177.623 176.094 0.273 0.000 1.157 581 V CA 2.047 64.406 62.300 0.098 0.000 1.157 581 V CB -2.015 29.764 31.823 -0.074 0.000 0.772 581 V HN 0.627 nan 8.190 nan 0.000 0.498 582 T N -2.430 112.271 114.554 0.245 0.000 3.085 582 T HA 0.072 4.451 4.350 0.048 0.000 0.263 582 T C 1.157 175.974 174.700 0.195 0.000 1.127 582 T CA 1.032 63.332 62.100 0.332 0.000 1.103 582 T CB -0.202 68.814 68.868 0.247 0.000 0.921 582 T HN 0.493 nan 8.240 nan 0.000 0.510 583 E N 0.503 120.793 120.200 0.149 0.000 2.423 583 E HA 0.602 4.980 4.350 0.048 0.000 0.198 583 E C 1.657 178.324 176.600 0.112 0.000 1.038 583 E CA -0.048 56.413 56.400 0.103 0.000 1.011 583 E CB -0.283 29.461 29.700 0.074 0.000 1.118 583 E HN 0.523 nan 8.360 nan 0.000 0.451 584 A N 0.186 123.091 122.820 0.142 0.000 2.024 584 A HA -0.251 4.098 4.320 0.048 0.000 0.220 584 A C 2.036 179.749 177.584 0.214 0.000 1.164 584 A CA 1.386 53.518 52.037 0.157 0.000 0.643 584 A CB -0.184 18.901 19.000 0.141 0.000 0.806 584 A HN 0.224 nan 8.150 nan 0.000 0.451 585 Q N 0.499 120.384 119.800 0.142 0.000 2.364 585 Q HA -0.071 4.298 4.340 0.048 0.000 0.207 585 Q C 1.687 177.817 176.000 0.217 0.000 0.970 585 Q CA 1.723 57.623 55.803 0.162 0.000 0.888 585 Q CB -0.265 28.505 28.738 0.053 0.000 0.951 585 Q HN 0.718 nan 8.270 nan 0.000 0.469 586 S N -3.177 112.587 115.700 0.107 0.000 2.730 586 S HA 0.215 4.714 4.470 0.048 0.000 0.244 586 S C 0.320 174.863 174.600 -0.094 0.000 1.022 586 S CA -0.214 57.981 58.200 -0.008 0.000 1.014 586 S CB 0.069 63.268 63.200 -0.003 0.000 0.963 586 S HN 0.260 nan 8.310 nan 0.000 0.540 587 c N 4.293 122.859 118.600 -0.056 0.000 3.370 587 c HA 0.484 5.083 4.570 0.048 0.000 0.190 587 c C -0.310 173.758 174.090 -0.037 0.000 1.647 587 c CA -0.484 55.798 56.329 -0.079 0.000 1.277 587 c CB -1.255 41.260 42.510 0.008 0.000 2.037 587 c HN 0.752 nan 8.230 nan 0.000 0.537 588 H N -0.104 118.946 119.070 -0.034 0.000 2.797 588 H HA 0.482 5.070 4.556 0.053 0.000 0.362 588 H C 0.269 175.549 175.328 -0.080 0.000 1.183 588 H CA -0.892 55.136 56.048 -0.032 0.000 1.197 588 H CB 0.843 30.591 29.762 -0.023 0.000 1.835 588 H HN 0.249 nan 8.280 nan 0.000 0.567 589 L N -0.208 121.058 121.223 0.071 0.000 2.307 589 L HA 0.369 4.738 4.340 0.048 0.000 0.211 589 L C 0.897 177.780 176.870 0.022 0.000 1.099 589 L CA 0.925 55.736 54.840 -0.048 0.000 0.816 589 L CB -0.003 42.040 42.059 -0.027 0.000 0.952 589 L HN 0.808 nan 8.230 nan 0.000 0.455 590 A N -0.539 122.364 122.820 0.138 0.000 2.452 590 A HA 0.450 4.799 4.320 0.048 0.000 0.294 590 A C -1.532 176.026 177.584 -0.044 0.000 1.010 590 A CA -0.269 51.817 52.037 0.081 0.000 0.613 590 A CB 0.874 19.860 19.000 -0.025 0.000 1.363 590 A HN -0.165 nan 8.150 nan 0.000 0.463 591 V N -0.107 119.715 119.914 -0.153 0.000 2.398 591 V HA 0.848 4.996 4.120 0.048 0.000 0.286 591 V C 0.255 176.121 176.094 -0.379 0.000 1.026 591 V CA 0.261 62.392 62.300 -0.283 0.000 0.868 591 V CB 0.650 32.318 31.823 -0.259 0.000 0.982 591 V HN 2.290 nan 8.190 nan 0.000 0.443 592 A N 7.137 129.600 122.820 -0.595 0.000 2.303 592 A HA 0.930 5.279 4.320 0.048 0.000 0.317 592 A C -2.667 174.499 177.584 -0.697 0.000 1.149 592 A CA -1.996 49.555 52.037 -0.811 0.000 0.822 592 A CB 0.730 19.012 19.000 -1.197 0.000 1.131 592 A HN 0.810 nan 8.150 nan 0.000 0.493 593 P HA 0.103 nan 4.420 nan 0.000 0.271 593 P C -0.441 176.898 177.300 0.066 0.000 1.216 593 P CA -0.349 62.609 63.100 -0.236 0.000 0.771 593 P CB 0.398 31.992 31.700 -0.177 0.000 0.864 594 N N 1.549 120.385 118.700 0.227 0.000 2.344 594 N HA -0.031 4.737 4.740 0.048 0.000 0.236 594 N C 0.393 176.283 175.510 0.633 0.000 1.279 594 N CA 0.362 53.701 53.050 0.482 0.000 0.882 594 N CB -0.108 38.575 38.487 0.326 0.000 1.110 594 N HN 0.510 nan 8.380 nan 0.000 0.436 595 H N -0.347 118.967 119.070 0.406 0.000 2.771 595 H HA 0.366 4.950 4.556 0.047 0.000 0.364 595 H C -0.101 175.398 175.328 0.286 0.000 1.133 595 H CA -0.408 55.843 56.048 0.338 0.000 1.423 595 H CB 0.657 30.593 29.762 0.290 0.000 1.425 595 H HN 0.549 nan 8.280 nan 0.000 0.606 596 A N 2.173 125.188 122.820 0.324 0.000 2.572 596 A HA 0.396 4.745 4.320 0.048 0.000 0.295 596 A C -0.799 176.888 177.584 0.172 0.000 1.072 596 A CA -0.738 51.410 52.037 0.185 0.000 0.691 596 A CB 1.189 20.127 19.000 -0.104 0.000 1.291 596 A HN 0.446 nan 8.150 nan 0.000 0.404 597 V N 1.742 121.784 119.914 0.213 0.000 2.572 597 V HA 0.399 4.548 4.120 0.048 0.000 0.291 597 V C 0.539 176.674 176.094 0.068 0.000 1.039 597 V CA 0.261 62.687 62.300 0.210 0.000 1.055 597 V CB 0.661 32.708 31.823 0.373 0.000 0.969 597 V HN 1.184 nan 8.190 nan 0.000 0.482 598 V N 2.643 122.553 119.914 -0.006 0.000 2.960 598 V HA 1.073 5.222 4.120 0.048 0.000 0.315 598 V C -0.260 175.792 176.094 -0.069 0.000 1.087 598 V CA -0.121 62.159 62.300 -0.033 0.000 0.982 598 V CB 2.144 33.943 31.823 -0.040 0.000 1.039 598 V HN 1.035 nan 8.190 nan 0.000 0.437 599 S N 2.254 117.928 115.700 -0.043 0.000 2.688 599 S HA 0.629 5.128 4.470 0.048 0.000 0.275 599 S C -0.597 173.983 174.600 -0.033 0.000 1.175 599 S CA -1.168 57.001 58.200 -0.052 0.000 0.818 599 S CB 1.524 64.713 63.200 -0.019 0.000 1.157 599 S HN 1.027 nan 8.310 nan 0.000 0.482 600 R N 0.973 121.454 120.500 -0.032 0.000 2.570 600 R HA 0.219 4.587 4.340 0.048 0.000 0.277 600 R C 1.738 178.039 176.300 0.002 0.000 1.039 600 R CA 0.643 56.730 56.100 -0.022 0.000 1.065 600 R CB 0.471 30.756 30.300 -0.026 0.000 0.964 600 R HN 0.881 nan 8.270 nan 0.000 0.428 601 S N 1.897 117.600 115.700 0.005 0.000 2.383 601 S HA -0.200 4.299 4.470 0.048 0.000 0.229 601 S C 1.237 175.852 174.600 0.026 0.000 1.030 601 S CA 1.536 59.749 58.200 0.021 0.000 1.002 601 S CB -0.200 63.014 63.200 0.024 0.000 0.829 601 S HN 0.833 nan 8.310 nan 0.000 0.467 602 D N 0.780 121.191 120.400 0.017 0.000 2.348 602 D HA -0.099 4.569 4.640 0.048 0.000 0.216 602 D C 1.546 177.864 176.300 0.029 0.000 0.970 602 D CA 0.423 54.434 54.000 0.018 0.000 0.889 602 D CB -0.228 40.575 40.800 0.005 0.000 0.912 602 D HN 0.294 nan 8.370 nan 0.000 0.524 603 R N -0.081 120.443 120.500 0.040 0.000 2.397 603 R HA 0.353 4.721 4.340 0.048 0.000 0.241 603 R C 1.861 178.229 176.300 0.112 0.000 0.914 603 R CA 0.479 56.624 56.100 0.076 0.000 1.071 603 R CB 0.151 30.488 30.300 0.062 0.000 1.116 603 R HN 0.207 nan 8.270 nan 0.000 0.524 604 A N 1.393 124.262 122.820 0.082 0.000 1.865 604 A HA -0.133 4.216 4.320 0.048 0.000 0.217 604 A C 2.296 179.941 177.584 0.103 0.000 1.191 604 A CA 1.996 54.082 52.037 0.082 0.000 0.623 604 A CB -0.547 18.491 19.000 0.063 0.000 0.826 604 A HN 0.270 nan 8.150 nan 0.000 0.444 605 A N -1.426 121.458 122.820 0.106 0.000 1.908 605 A HA -0.248 4.101 4.320 0.048 0.000 0.218 605 A C 2.161 179.834 177.584 0.147 0.000 1.181 605 A CA 1.867 53.971 52.037 0.111 0.000 0.627 605 A CB -0.997 18.062 19.000 0.098 0.000 0.818 605 A HN 0.800 nan 8.150 nan 0.000 0.445 606 H N -0.515 118.593 119.070 0.064 0.000 2.357 606 H HA -0.070 4.515 4.556 0.048 0.000 0.301 606 H C 2.034 177.420 175.328 0.098 0.000 1.082 606 H CA 1.824 57.916 56.048 0.073 0.000 1.342 606 H CB 0.106 29.905 29.762 0.062 0.000 1.389 606 H HN 0.241 nan 8.280 nan 0.000 0.511 607 V N 1.345 121.296 119.914 0.061 0.000 2.343 607 V HA -0.226 3.922 4.120 0.048 0.000 0.247 607 V C 2.500 178.646 176.094 0.087 0.000 1.051 607 V CA 2.124 64.451 62.300 0.045 0.000 1.036 607 V CB -0.583 31.308 31.823 0.113 0.000 0.654 607 V HN 0.471 nan 8.190 nan 0.000 0.451 608 E N -0.056 120.203 120.200 0.099 0.000 2.038 608 E HA -0.340 4.039 4.350 0.048 0.000 0.195 608 E C 2.318 178.976 176.600 0.096 0.000 1.000 608 E CA 2.027 58.495 56.400 0.112 0.000 0.803 608 E CB -0.160 29.598 29.700 0.098 0.000 0.750 608 E HN 0.705 nan 8.360 nan 0.000 0.448 609 Q N 0.215 120.052 119.800 0.063 0.000 2.014 609 Q HA -0.192 4.176 4.340 0.048 0.000 0.207 609 Q C 2.245 178.285 176.000 0.067 0.000 0.993 609 Q CA 2.307 58.144 55.803 0.056 0.000 0.850 609 Q CB -0.101 28.662 28.738 0.041 0.000 0.916 609 Q HN 0.245 nan 8.270 nan 0.000 0.417 610 V N 0.717 120.639 119.914 0.014 0.000 2.332 610 V HA -0.268 3.880 4.120 0.048 0.000 0.248 610 V C 2.335 178.540 176.094 0.185 0.000 1.055 610 V CA 1.438 63.782 62.300 0.073 0.000 1.038 610 V CB -0.498 31.303 31.823 -0.036 0.000 0.651 610 V HN 0.344 nan 8.190 nan 0.000 0.450 611 L N -0.900 120.444 121.223 0.201 0.000 2.056 611 L HA -0.097 4.271 4.340 0.048 0.000 0.207 611 L C 2.208 179.191 176.870 0.188 0.000 1.078 611 L CA 1.666 56.661 54.840 0.258 0.000 0.749 611 L CB -0.756 41.487 42.059 0.307 0.000 0.901 611 L HN 0.231 nan 8.230 nan 0.000 0.433 612 L N -1.454 119.864 121.223 0.158 0.000 2.079 612 L HA -0.279 4.090 4.340 0.048 0.000 0.210 612 L C 2.597 179.545 176.870 0.130 0.000 1.081 612 L CA 1.426 56.341 54.840 0.124 0.000 0.752 612 L CB -0.667 41.456 42.059 0.107 0.000 0.896 612 L HN 0.394 nan 8.230 nan 0.000 0.433 613 H N -0.688 118.416 119.070 0.056 0.000 2.403 613 H HA -0.085 4.500 4.556 0.048 0.000 0.298 613 H C 2.300 177.650 175.328 0.036 0.000 1.059 613 H CA 1.114 57.181 56.048 0.032 0.000 1.363 613 H CB 0.203 29.986 29.762 0.034 0.000 1.410 613 H HN 0.150 nan 8.280 nan 0.000 0.528 614 Q N 0.429 120.245 119.800 0.028 0.000 2.124 614 Q HA -0.188 4.180 4.340 0.048 0.000 0.202 614 Q C 2.267 178.254 176.000 -0.022 0.000 0.977 614 Q CA 1.821 57.675 55.803 0.085 0.000 0.850 614 Q CB -0.285 28.724 28.738 0.453 0.000 0.901 614 Q HN 0.861 nan 8.270 nan 0.000 0.429 615 Q N -0.728 119.047 119.800 -0.042 0.000 2.378 615 Q HA 0.076 4.444 4.340 0.048 0.000 0.205 615 Q C 1.699 177.617 176.000 -0.136 0.000 0.954 615 Q CA 1.047 56.780 55.803 -0.117 0.000 0.901 615 Q CB -0.091 28.630 28.738 -0.028 0.000 0.981 615 Q HN 0.206 nan 8.270 nan 0.000 0.483 616 A N 1.172 123.905 122.820 -0.145 0.000 2.014 616 A HA 0.027 4.376 4.320 0.048 0.000 0.218 616 A C 1.994 179.422 177.584 -0.260 0.000 1.163 616 A CA 0.726 52.675 52.037 -0.147 0.000 0.652 616 A CB -0.262 18.686 19.000 -0.085 0.000 0.808 616 A HN 0.414 nan 8.150 nan 0.000 0.449 617 L N -2.887 118.066 121.223 -0.449 0.000 2.221 617 L HA 0.127 4.496 4.340 0.048 0.000 0.202 617 L C 1.302 177.698 176.870 -0.791 0.000 1.074 617 L CA 0.897 55.292 54.840 -0.741 0.000 0.795 617 L CB -0.181 41.154 42.059 -1.207 0.000 0.960 617 L HN 0.399 nan 8.230 nan 0.000 0.458 618 F N -0.465 119.371 119.950 -0.190 0.000 2.746 618 F HA 0.357 4.913 4.527 0.047 0.000 0.320 618 F C 1.520 177.043 175.800 -0.462 0.000 1.097 618 F CA -0.709 57.127 58.000 -0.273 0.000 1.195 618 F CB -0.509 38.352 39.000 -0.231 0.000 1.056 618 F HN -0.139 nan 8.300 nan 0.000 0.562 619 G N 0.407 109.045 108.800 -0.269 0.000 2.583 619 G HA2 0.031 4.020 3.960 0.048 0.000 0.275 619 G HA3 0.031 4.020 3.960 0.048 0.000 0.275 619 G C 1.180 176.022 174.900 -0.097 0.000 1.342 619 G CA -0.220 44.725 45.100 -0.257 0.000 1.030 619 G HN 0.181 nan 8.290 nan 0.000 0.520 620 K N -0.736 119.706 120.400 0.070 0.000 2.044 620 K HA -0.113 4.236 4.320 0.048 0.000 0.210 620 K C 1.297 177.888 176.600 -0.014 0.000 1.049 620 K CA 1.738 58.050 56.287 0.042 0.000 0.927 620 K CB -0.197 32.336 32.500 0.054 0.000 0.713 620 K HN 0.505 nan 8.250 nan 0.000 0.443 621 N N 0.211 118.899 118.700 -0.020 0.000 2.538 621 N HA 0.145 4.913 4.740 0.048 0.000 0.291 621 N C -0.745 174.733 175.510 -0.053 0.000 1.323 621 N CA -0.577 52.453 53.050 -0.033 0.000 0.934 621 N CB 1.191 39.663 38.487 -0.025 0.000 1.255 621 N HN 0.196 nan 8.380 nan 0.000 0.509 622 G N 0.208 108.962 108.800 -0.078 0.000 2.507 622 G HA2 0.054 4.043 3.960 0.048 0.000 0.271 622 G HA3 0.054 4.043 3.960 0.048 0.000 0.271 622 G C 0.889 175.719 174.900 -0.116 0.000 1.189 622 G CA -0.250 44.777 45.100 -0.121 0.000 0.859 622 G HN 0.063 nan 8.290 nan 0.000 0.542 623 K N 0.231 120.540 120.400 -0.152 0.000 2.074 623 K HA -0.086 4.262 4.320 0.048 0.000 0.209 623 K C 1.381 177.924 176.600 -0.096 0.000 1.048 623 K CA 1.603 57.816 56.287 -0.122 0.000 0.926 623 K CB 0.120 32.532 32.500 -0.148 0.000 0.713 623 K HN 0.456 nan 8.250 nan 0.000 0.444 624 N N -1.154 117.472 118.700 -0.122 0.000 2.238 624 N HA 0.022 4.791 4.740 0.048 0.000 0.235 624 N C 0.764 176.331 175.510 0.095 0.000 1.209 624 N CA 0.062 53.114 53.050 0.003 0.000 0.879 624 N CB 0.020 38.542 38.487 0.057 0.000 1.136 624 N HN 0.164 nan 8.380 nan 0.000 0.517 625 c N 2.108 120.720 118.600 0.020 0.000 2.581 625 c HA 0.062 4.661 4.570 0.048 0.000 0.287 625 c C -0.428 173.650 174.090 -0.020 0.000 1.241 625 c CA 1.250 57.580 56.329 0.001 0.000 1.747 625 c CB -0.978 41.485 42.510 -0.078 0.000 2.090 625 c HN 0.175 nan 8.230 nan 0.000 0.460 626 P HA -0.077 nan 4.420 nan 0.000 0.215 626 P C 1.019 178.320 177.300 0.001 0.000 1.153 626 P CA 2.009 65.094 63.100 -0.025 0.000 0.853 626 P CB -0.248 31.439 31.700 -0.020 0.000 0.788 627 D N -1.078 119.334 120.400 0.020 0.000 2.137 627 D HA -0.052 4.617 4.640 0.048 0.000 0.202 627 D C 1.744 178.084 176.300 0.065 0.000 0.970 627 D CA 1.187 55.208 54.000 0.035 0.000 0.837 627 D CB 0.025 40.843 40.800 0.029 0.000 0.981 627 D HN 0.286 nan 8.370 nan 0.000 0.475 628 K N -1.301 119.166 120.400 0.111 0.000 2.312 628 K HA 0.154 4.503 4.320 0.048 0.000 0.206 628 K C 0.072 176.813 176.600 0.236 0.000 1.121 628 K CA -0.028 56.359 56.287 0.166 0.000 0.923 628 K CB 1.404 34.027 32.500 0.204 0.000 1.162 628 K HN -0.018 nan 8.250 nan 0.000 0.478 629 F N 0.715 120.709 119.950 0.074 0.000 2.622 629 F HA 0.287 4.843 4.527 0.048 0.000 0.318 629 F C -1.862 173.910 175.800 -0.046 0.000 1.135 629 F CA -1.148 56.813 58.000 -0.064 0.000 1.015 629 F CB 1.317 40.142 39.000 -0.291 0.000 1.275 629 F HN -0.072 nan 8.300 nan 0.000 0.457 630 c N 7.407 125.418 118.600 -0.982 0.000 2.281 630 c HA 0.367 4.966 4.570 0.048 0.000 0.323 630 c C 1.688 175.002 174.090 -1.293 0.000 1.270 630 c CA -0.693 55.143 56.329 -0.823 0.000 1.559 630 c CB 0.460 42.713 42.510 -0.427 0.000 2.239 630 c HN 1.059 nan 8.230 nan 0.000 0.488 631 L N 1.602 122.112 121.223 -1.188 0.000 2.042 631 L HA -0.098 4.271 4.340 0.048 0.000 0.210 631 L C 1.306 177.726 176.870 -0.750 0.000 1.076 631 L CA 1.967 56.108 54.840 -1.165 0.000 0.749 631 L CB -0.132 41.023 42.059 -1.506 0.000 0.893 631 L HN 0.680 nan 8.230 nan 0.000 0.432 632 F N -0.208 119.511 119.950 -0.385 0.000 2.663 632 F HA 0.184 4.740 4.527 0.049 0.000 0.299 632 F C 0.467 176.170 175.800 -0.162 0.000 1.143 632 F CA -0.161 57.703 58.000 -0.226 0.000 1.387 632 F CB -0.518 38.347 39.000 -0.225 0.000 1.019 632 F HN -0.153 nan 8.300 nan 0.000 0.523 633 K N 0.020 120.359 120.400 -0.101 0.000 2.316 633 K HA 0.619 4.967 4.320 0.048 0.000 0.251 633 K C 0.211 176.779 176.600 -0.053 0.000 0.934 633 K CA -0.452 55.792 56.287 -0.071 0.000 0.802 633 K CB 1.786 34.210 32.500 -0.125 0.000 1.171 633 K HN -0.077 nan 8.250 nan 0.000 0.426 634 S N 0.804 116.509 115.700 0.008 0.000 2.530 634 S HA 0.047 4.546 4.470 0.048 0.000 0.203 634 S C -0.976 173.658 174.600 0.057 0.000 0.787 634 S CA -0.505 57.718 58.200 0.039 0.000 1.015 634 S CB -0.932 62.312 63.200 0.074 0.000 1.687 634 S HN 0.713 nan 8.310 nan 0.000 0.484 635 E N -0.152 120.071 120.200 0.038 0.000 2.183 635 E HA -0.308 4.071 4.350 0.048 0.000 0.196 635 E C 0.313 176.957 176.600 0.073 0.000 1.364 635 E CA 0.764 57.192 56.400 0.047 0.000 0.700 635 E CB -2.810 26.919 29.700 0.049 0.000 1.106 635 E HN 0.877 nan 8.360 nan 0.000 0.347 636 T N -1.236 113.362 114.554 0.072 0.000 6.885 636 T HA -0.279 4.100 4.350 0.048 0.000 0.286 636 T C 0.774 175.565 174.700 0.150 0.000 2.119 636 T CA 2.112 64.272 62.100 0.100 0.000 3.358 636 T CB -0.717 68.210 68.868 0.098 0.000 1.764 636 T HN 0.610 nan 8.240 nan 0.000 1.202 637 K N 0.421 120.905 120.400 0.141 0.000 2.361 637 K HA 0.280 4.629 4.320 0.048 0.000 0.194 637 K C 0.763 177.464 176.600 0.169 0.000 1.032 637 K CA 0.505 56.890 56.287 0.164 0.000 1.048 637 K CB 0.125 32.711 32.500 0.144 0.000 0.842 637 K HN 0.640 nan 8.250 nan 0.000 0.526 638 N N 1.478 120.270 118.700 0.153 0.000 2.714 638 N HA -0.178 4.590 4.740 0.048 0.000 0.253 638 N C -1.319 174.299 175.510 0.181 0.000 1.024 638 N CA -0.051 53.100 53.050 0.169 0.000 0.726 638 N CB -1.123 37.481 38.487 0.196 0.000 0.908 638 N HN 0.146 nan 8.380 nan 0.000 0.542 639 L N 1.203 122.521 121.223 0.158 0.000 2.265 639 L HA 0.326 4.695 4.340 0.048 0.000 0.288 639 L C 1.552 178.495 176.870 0.122 0.000 1.058 639 L CA -0.443 54.483 54.840 0.143 0.000 0.809 639 L CB 0.744 42.879 42.059 0.126 0.000 1.179 639 L HN 0.370 nan 8.230 nan 0.000 0.429 640 L N 1.585 122.852 121.223 0.073 0.000 3.015 640 L HA -0.328 4.040 4.340 0.048 0.000 0.389 640 L C -0.389 176.211 176.870 -0.451 0.000 0.737 640 L CA 1.414 56.180 54.840 -0.123 0.000 3.213 640 L CB -1.125 40.831 42.059 -0.171 0.000 0.600 640 L HN 0.397 nan 8.230 nan 0.000 0.774 641 F N -0.298 119.774 119.950 0.203 0.000 2.613 641 F HA 0.478 5.033 4.527 0.047 0.000 0.314 641 F C 0.556 176.436 175.800 0.134 0.000 1.075 641 F CA -0.994 57.123 58.000 0.195 0.000 0.945 641 F CB 0.823 39.973 39.000 0.249 0.000 1.310 641 F HN -0.153 nan 8.300 nan 0.000 0.467 642 N N 1.363 120.214 118.700 0.251 0.000 2.492 642 N HA 0.010 4.779 4.740 0.048 0.000 0.260 642 N C 0.384 175.938 175.510 0.073 0.000 1.215 642 N CA 0.205 53.317 53.050 0.104 0.000 0.923 642 N CB 0.835 39.289 38.487 -0.054 0.000 1.092 642 N HN 0.585 nan 8.380 nan 0.000 0.448 643 D N 0.417 120.849 120.400 0.053 0.000 2.219 643 D HA -0.131 4.538 4.640 0.048 0.000 0.205 643 D C 1.025 177.309 176.300 -0.027 0.000 0.970 643 D CA 1.013 55.035 54.000 0.037 0.000 0.851 643 D CB -0.081 40.739 40.800 0.034 0.000 0.943 643 D HN 0.604 nan 8.370 nan 0.000 0.488 644 N N 0.102 118.753 118.700 -0.081 0.000 2.362 644 N HA -0.059 4.710 4.740 0.048 0.000 0.204 644 N C -0.485 174.919 175.510 -0.176 0.000 1.166 644 N CA 0.062 53.041 53.050 -0.119 0.000 0.831 644 N CB -0.514 37.888 38.487 -0.142 0.000 1.008 644 N HN -0.237 nan 8.380 nan 0.000 0.472 645 T N 0.513 114.922 114.554 -0.242 0.000 2.794 645 T HA 0.038 4.417 4.350 0.048 0.000 0.296 645 T C 0.887 175.288 174.700 -0.498 0.000 0.949 645 T CA -0.356 61.476 62.100 -0.446 0.000 1.101 645 T CB 1.881 70.286 68.868 -0.771 0.000 0.905 645 T HN 0.272 nan 8.240 nan 0.000 0.516 646 E N 1.072 121.059 120.200 -0.355 0.000 2.060 646 E HA 0.024 4.403 4.350 0.048 0.000 0.189 646 E C 0.772 177.228 176.600 -0.241 0.000 0.974 646 E CA 0.584 56.850 56.400 -0.223 0.000 0.808 646 E CB 0.321 29.940 29.700 -0.135 0.000 0.768 646 E HN 0.874 nan 8.360 nan 0.000 0.453 647 c N -2.191 116.212 118.600 -0.327 0.000 3.295 647 c HA 0.549 5.147 4.570 0.048 0.000 0.341 647 c C -1.164 172.788 174.090 -0.230 0.000 1.418 647 c CA -1.407 54.792 56.329 -0.216 0.000 1.240 647 c CB 0.129 42.613 42.510 -0.043 0.000 1.562 647 c HN 0.103 nan 8.230 nan 0.000 0.457 648 L N 2.166 123.346 121.223 -0.071 0.000 2.275 648 L HA 0.684 5.053 4.340 0.048 0.000 0.288 648 L C 0.627 177.520 176.870 0.037 0.000 1.046 648 L CA -0.107 54.736 54.840 0.005 0.000 0.805 648 L CB 1.279 43.390 42.059 0.087 0.000 1.193 648 L HN 1.030 nan 8.230 nan 0.000 0.426 649 A N 4.033 126.882 122.820 0.048 0.000 2.325 649 A HA 0.579 4.928 4.320 0.048 0.000 0.333 649 A C -0.395 177.234 177.584 0.074 0.000 1.155 649 A CA -0.786 51.281 52.037 0.050 0.000 0.814 649 A CB 0.855 19.877 19.000 0.036 0.000 1.206 649 A HN 0.702 nan 8.150 nan 0.000 0.482 650 K N 1.237 121.674 120.400 0.063 0.000 2.319 650 K HA 0.222 4.571 4.320 0.048 0.000 0.265 650 K C 0.434 177.081 176.600 0.079 0.000 1.000 650 K CA -0.228 56.101 56.287 0.070 0.000 0.943 650 K CB 0.599 33.132 32.500 0.055 0.000 0.950 650 K HN 0.627 nan 8.250 nan 0.000 0.485 651 L N 0.988 122.267 121.223 0.093 0.000 2.102 651 L HA 0.057 4.426 4.340 0.048 0.000 0.202 651 L C 0.815 177.742 176.870 0.096 0.000 1.076 651 L CA 0.693 55.607 54.840 0.122 0.000 0.761 651 L CB -0.429 41.720 42.059 0.150 0.000 0.921 651 L HN 1.035 nan 8.230 nan 0.000 0.444 652 G N -0.463 108.381 108.800 0.074 0.000 3.399 652 G HA2 0.106 4.095 3.960 0.048 0.000 0.685 652 G HA3 0.106 4.095 3.960 0.048 0.000 0.685 652 G C 0.602 175.539 174.900 0.061 0.000 0.952 652 G CA -0.083 45.051 45.100 0.056 0.000 0.793 652 G HN 0.759 nan 8.290 nan 0.000 0.492 653 G N 2.176 111.007 108.800 0.051 0.000 2.157 653 G HA2 -0.115 3.874 3.960 0.048 0.000 0.239 653 G HA3 -0.115 3.874 3.960 0.048 0.000 0.239 653 G C 0.680 175.615 174.900 0.058 0.000 0.982 653 G CA 0.560 45.689 45.100 0.049 0.000 0.650 653 G HN 2.050 nan 8.290 nan 0.000 0.527 654 R N -0.733 119.805 120.500 0.064 0.000 2.747 654 R HA -0.166 4.203 4.340 0.048 0.000 0.236 654 R C -2.148 174.198 176.300 0.076 0.000 0.819 654 R CA 0.979 57.120 56.100 0.069 0.000 0.575 654 R CB -1.218 29.116 30.300 0.056 0.000 1.219 654 R HN 0.465 nan 8.270 nan 0.000 0.518 655 P HA 0.054 nan 4.420 nan 0.000 0.275 655 P C 0.531 177.899 177.300 0.113 0.000 1.228 655 P CA -0.286 62.880 63.100 0.110 0.000 0.786 655 P CB 0.751 32.554 31.700 0.173 0.000 0.927 656 T N -0.514 114.090 114.554 0.083 0.000 2.689 656 T HA 0.050 4.429 4.350 0.048 0.000 0.308 656 T C 1.160 175.939 174.700 0.132 0.000 1.021 656 T CA 0.059 62.214 62.100 0.092 0.000 0.973 656 T CB -0.145 68.734 68.868 0.018 0.000 1.113 656 T HN 0.509 nan 8.240 nan 0.000 0.522 657 Y N -0.349 120.013 120.300 0.103 0.000 2.314 657 Y HA 0.169 4.748 4.550 0.047 0.000 0.293 657 Y C 2.221 178.237 175.900 0.193 0.000 1.129 657 Y CA 1.091 59.278 58.100 0.145 0.000 1.201 657 Y CB -0.725 37.787 38.460 0.087 0.000 0.999 657 Y HN 0.703 nan 8.280 nan 0.000 0.541 658 E N 0.802 120.549 120.200 -0.756 0.000 2.072 658 E HA -0.158 4.221 4.350 0.048 0.000 0.191 658 E C 1.949 178.477 176.600 -0.121 0.000 0.985 658 E CA 1.335 57.444 56.400 -0.484 0.000 0.801 658 E CB -0.111 29.279 29.700 -0.517 0.000 0.750 658 E HN 0.689 nan 8.360 nan 0.000 0.452 659 E N 0.109 120.270 120.200 -0.066 0.000 2.106 659 E HA -0.200 4.179 4.350 0.048 0.000 0.192 659 E C 1.821 178.456 176.600 0.057 0.000 0.984 659 E CA 0.832 57.235 56.400 0.006 0.000 0.806 659 E CB -0.123 29.592 29.700 0.026 0.000 0.750 659 E HN 0.278 nan 8.360 nan 0.000 0.458 660 Y N 1.112 121.434 120.300 0.037 0.000 2.200 660 Y HA -0.138 4.442 4.550 0.049 0.000 0.290 660 Y C 1.819 177.782 175.900 0.105 0.000 1.137 660 Y CA 1.296 59.446 58.100 0.082 0.000 1.163 660 Y CB 0.042 38.576 38.460 0.124 0.000 0.988 660 Y HN -0.059 nan 8.280 nan 0.000 0.518 661 L N -0.330 120.986 121.223 0.155 0.000 2.341 661 L HA 0.190 4.559 4.340 0.048 0.000 0.214 661 L C 1.046 177.969 176.870 0.088 0.000 1.115 661 L CA 0.485 55.436 54.840 0.185 0.000 0.820 661 L CB -0.965 41.337 42.059 0.405 0.000 0.944 661 L HN 0.425 nan 8.230 nan 0.000 0.452 662 G N -0.443 108.375 108.800 0.029 0.000 2.705 662 G HA2 -0.225 3.764 3.960 0.048 0.000 0.686 662 G HA3 -0.225 3.764 3.960 0.048 0.000 0.686 662 G C 0.360 175.278 174.900 0.030 0.000 1.285 662 G CA -0.231 44.871 45.100 0.004 0.000 0.800 662 G HN 0.015 nan 8.290 nan 0.000 0.611 663 T N 0.792 115.349 114.554 0.006 0.000 2.833 663 T HA -0.059 4.320 4.350 0.048 0.000 0.269 663 T C 2.087 176.796 174.700 0.014 0.000 1.054 663 T CA 2.169 64.272 62.100 0.004 0.000 1.135 663 T CB -0.154 68.711 68.868 -0.005 0.000 0.869 663 T HN 0.642 nan 8.240 nan 0.000 0.466 664 E N 0.055 120.269 120.200 0.024 0.000 2.031 664 E HA -0.145 4.234 4.350 0.048 0.000 0.193 664 E C 1.996 178.639 176.600 0.072 0.000 0.994 664 E CA 1.148 57.568 56.400 0.032 0.000 0.800 664 E CB -0.266 29.447 29.700 0.021 0.000 0.752 664 E HN 0.481 nan 8.360 nan 0.000 0.447 665 Y N 1.543 121.812 120.300 -0.053 0.000 2.181 665 Y HA -0.199 4.380 4.550 0.049 0.000 0.288 665 Y C 2.209 178.069 175.900 -0.067 0.000 1.146 665 Y CA 0.711 58.775 58.100 -0.060 0.000 1.164 665 Y CB -0.498 37.930 38.460 -0.054 0.000 0.982 665 Y HN -0.196 nan 8.280 nan 0.000 0.515 666 V N 0.154 120.001 119.914 -0.111 0.000 2.392 666 V HA -0.347 3.802 4.120 0.048 0.000 0.249 666 V C 2.512 178.497 176.094 -0.181 0.000 1.059 666 V CA 2.669 64.865 62.300 -0.173 0.000 1.051 666 V CB -1.204 30.625 31.823 0.010 0.000 0.658 666 V HN 0.709 nan 8.190 nan 0.000 0.455 667 T N -2.002 112.492 114.554 -0.100 0.000 2.942 667 T HA -0.013 4.366 4.350 0.048 0.000 0.265 667 T C 1.925 176.555 174.700 -0.116 0.000 1.062 667 T CA 1.150 63.203 62.100 -0.078 0.000 1.139 667 T CB -0.318 68.528 68.868 -0.036 0.000 0.883 667 T HN 0.440 nan 8.240 nan 0.000 0.468 668 A N 1.986 124.726 122.820 -0.134 0.000 1.883 668 A HA 0.045 4.394 4.320 0.048 0.000 0.217 668 A C 2.377 179.830 177.584 -0.220 0.000 1.186 668 A CA 1.627 53.584 52.037 -0.132 0.000 0.624 668 A CB -0.912 18.054 19.000 -0.058 0.000 0.822 668 A HN 0.591 nan 8.150 nan 0.000 0.444 669 I N -0.391 119.932 120.570 -0.411 0.000 2.179 669 I HA -0.268 3.931 4.170 0.048 0.000 0.242 669 I C 3.029 178.934 176.117 -0.353 0.000 1.088 669 I CA 1.021 62.015 61.300 -0.510 0.000 1.357 669 I CB -0.513 36.888 38.000 -0.998 0.000 1.051 669 I HN 0.367 nan 8.210 nan 0.000 0.409 670 A N 1.145 123.787 122.820 -0.296 0.000 1.873 670 A HA -0.274 4.074 4.320 0.048 0.000 0.218 670 A C 2.127 179.683 177.584 -0.047 0.000 1.193 670 A CA 2.226 54.215 52.037 -0.081 0.000 0.629 670 A CB -0.896 18.103 19.000 -0.001 0.000 0.826 670 A HN 0.447 nan 8.150 nan 0.000 0.447 671 N N -0.470 118.192 118.700 -0.064 0.000 2.149 671 N HA -0.155 4.614 4.740 0.048 0.000 0.188 671 N C 1.627 177.119 175.510 -0.029 0.000 1.019 671 N CA 1.672 54.700 53.050 -0.037 0.000 0.857 671 N CB -0.415 38.047 38.487 -0.041 0.000 0.997 671 N HN 0.454 nan 8.380 nan 0.000 0.426 672 L N 1.757 122.944 121.223 -0.060 0.000 2.109 672 L HA -0.015 4.354 4.340 0.048 0.000 0.207 672 L C 1.773 178.657 176.870 0.023 0.000 1.086 672 L CA 1.634 56.450 54.840 -0.040 0.000 0.760 672 L CB -0.364 41.634 42.059 -0.102 0.000 0.910 672 L HN -0.133 nan 8.230 nan 0.000 0.437 673 K N 0.807 121.214 120.400 0.012 0.000 2.211 673 K HA -0.167 4.182 4.320 0.048 0.000 0.203 673 K C 1.895 178.544 176.600 0.081 0.000 1.050 673 K CA 1.388 57.715 56.287 0.065 0.000 0.945 673 K CB -0.359 32.187 32.500 0.076 0.000 0.732 673 K HN 0.618 nan 8.250 nan 0.000 0.451 674 K N 0.038 120.473 120.400 0.059 0.000 2.360 674 K HA -0.069 4.280 4.320 0.048 0.000 0.201 674 K C 1.900 178.543 176.600 0.070 0.000 1.046 674 K CA 1.249 57.570 56.287 0.057 0.000 0.945 674 K CB -0.276 32.247 32.500 0.038 0.000 0.750 674 K HN -0.053 nan 8.250 nan 0.000 0.464 675 c N 1.162 119.822 118.600 0.101 0.000 2.492 675 c HA 0.102 4.701 4.570 0.048 0.000 0.279 675 c C 1.281 175.469 174.090 0.163 0.000 1.335 675 c CA 0.186 56.596 56.329 0.135 0.000 1.734 675 c CB -0.398 42.246 42.510 0.224 0.000 2.027 675 c HN 0.523 nan 8.230 nan 0.000 0.496 682 E N 1.036 121.212 120.200 -0.040 0.000 2.414 682 E HA -0.028 4.351 4.350 0.048 0.000 0.284 682 E C -0.368 176.213 176.600 -0.032 0.000 1.039 682 E CA 0.949 57.325 56.400 -0.041 0.000 0.825 682 E CB -1.236 28.441 29.700 -0.037 0.000 1.340 682 E HN 1.247 nan 8.360 nan 0.000 0.400 683 A N -1.268 121.529 122.820 -0.037 0.000 2.356 683 A HA 0.047 4.395 4.320 0.048 0.000 0.222 683 A C 1.706 179.267 177.584 -0.037 0.000 2.887 683 A CA 0.327 52.348 52.037 -0.026 0.000 1.648 683 A CB -1.489 17.507 19.000 -0.006 0.000 0.172 683 A HN 0.545 nan 8.150 nan 0.000 0.612 684 c N 0.052 118.619 118.600 -0.055 0.000 2.410 684 c HA 0.168 4.767 4.570 0.048 0.000 0.282 684 c C 1.703 175.762 174.090 -0.052 0.000 1.173 684 c CA 1.916 58.211 56.329 -0.057 0.000 1.866 684 c CB -1.809 40.655 42.510 -0.076 0.000 2.167 684 c HN 1.974 nan 8.230 nan 0.000 0.494 685 A N 0.000 122.783 122.820 -0.062 0.000 2.254 685 A HA 0.000 4.349 4.320 0.048 0.000 0.244 685 A CA 0.000 52.011 52.037 -0.042 0.000 0.836 685 A CB 0.000 18.973 19.000 -0.046 0.000 0.831 685 A HN 0.000 nan 8.150 nan 0.000 0.486