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 2qq8_1_A DATA FIRST_RESID 353 DATA SEQUENCE YFQGNAVLTW NNEILPNWEX XWCSRKVRDL WWQGIPPSVR GKVWSLAIGN DATA SEQUENCE ELNITHELFD ICLARAKERW XXXXXXXXXX XXXXXXXXXX XXEASLELIK DATA SEQUENCE LDISRTFPNL CIFQQGGPYH DMLHSILGAY TCYRPDVGYV QGMSFIAAVL DATA SEQUENCE ILNLDTADAF IAFSNLLNKP CQMAFFRVDH GLMLTYFAAF EVFFEENLPK DATA SEQUENCE LFAHFKKNNL TPDIYLIDWI FTLYSKSLPL DLACRIWDVF CRDGEEFLFR DATA SEQUENCE TALGILKLFE DILTKMDFIH MAQFLTRLPE DLPAEELFAS IATIQMQSRN DATA SEQUENCE KKWAQVLTAL QK 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 353 Y HA 0.000 nan 4.550 nan 0.000 0.201 353 Y C 0.000 175.944 175.900 0.074 0.000 1.272 353 Y CA 0.000 58.065 58.100 -0.058 0.000 1.940 353 Y CB 0.000 38.397 38.460 -0.105 0.000 1.050 354 F N 0.463 120.492 119.950 0.133 0.000 3.056 354 F HA -0.262 4.264 4.527 -0.002 0.000 0.266 354 F C 0.571 176.396 175.800 0.041 0.000 0.957 354 F CA 0.663 58.690 58.000 0.046 0.000 0.894 354 F CB -0.872 38.138 39.000 0.016 0.000 0.832 354 F HN 0.446 nan 8.300 nan 0.000 0.745 355 Q N 0.191 120.073 119.800 0.137 0.000 2.182 355 Q HA 0.426 4.765 4.340 -0.002 0.000 0.305 355 Q C 1.323 177.357 176.000 0.057 0.000 0.880 355 Q CA 0.536 56.391 55.803 0.086 0.000 1.131 355 Q CB 0.838 29.606 28.738 0.050 0.000 1.237 355 Q HN 0.619 nan 8.270 nan 0.000 0.447 356 G N 2.598 111.435 108.800 0.062 0.000 2.132 356 G HA2 -0.249 3.709 3.960 -0.002 0.000 0.234 356 G HA3 -0.249 3.709 3.960 -0.002 0.000 0.234 356 G C -0.189 174.729 174.900 0.029 0.000 0.989 356 G CA 0.203 45.331 45.100 0.046 0.000 0.676 356 G HN 0.433 nan 8.290 nan 0.000 0.522 357 N N -0.436 118.278 118.700 0.022 0.000 2.886 357 N HA 0.656 5.395 4.740 -0.002 0.000 0.285 357 N C 1.166 176.676 175.510 -0.000 0.000 1.706 357 N CA 0.337 53.399 53.050 0.019 0.000 0.904 357 N CB 0.839 39.350 38.487 0.040 0.000 1.224 357 N HN 0.482 nan 8.380 nan 0.000 0.488 358 A N 0.262 123.093 122.820 0.018 0.000 1.908 358 A HA -0.126 4.193 4.320 -0.002 0.000 0.218 358 A C 1.865 179.516 177.584 0.113 0.000 1.181 358 A CA 1.747 53.825 52.037 0.068 0.000 0.627 358 A CB -0.643 18.434 19.000 0.127 0.000 0.818 358 A HN 0.266 nan 8.150 nan 0.000 0.445 359 V N 0.210 120.152 119.914 0.047 0.000 2.295 359 V HA -0.275 3.844 4.120 -0.002 0.000 0.246 359 V C 2.575 178.672 176.094 0.004 0.000 1.049 359 V CA 2.004 64.316 62.300 0.020 0.000 1.024 359 V CB -0.860 30.948 31.823 -0.025 0.000 0.648 359 V HN 0.573 nan 8.190 nan 0.000 0.447 360 L N -0.293 120.926 121.223 -0.006 0.000 2.046 360 L HA -0.184 4.155 4.340 -0.002 0.000 0.208 360 L C 2.643 179.376 176.870 -0.229 0.000 1.077 360 L CA 2.024 56.854 54.840 -0.015 0.000 0.747 360 L CB -1.092 41.053 42.059 0.144 0.000 0.896 360 L HN 0.380 nan 8.230 nan 0.000 0.432 361 T N -1.426 112.962 114.554 -0.277 0.000 2.708 361 T HA -0.201 4.148 4.350 -0.002 0.000 0.266 361 T C 1.460 175.802 174.700 -0.596 0.000 1.037 361 T CA 1.474 63.181 62.100 -0.656 0.000 1.146 361 T CB -0.342 68.023 68.868 -0.837 0.000 0.865 361 T HN 0.347 nan 8.240 nan 0.000 0.435 362 W N 1.959 123.028 121.300 -0.385 0.000 2.355 362 W HA -0.060 4.599 4.660 -0.002 0.000 0.309 362 W C 2.508 178.864 176.519 -0.271 0.000 1.206 362 W CA 0.591 57.750 57.345 -0.310 0.000 1.284 362 W CB -0.413 28.883 29.460 -0.274 0.000 1.145 362 W HN 0.175 nan 8.180 nan 0.000 0.502 363 N N -0.201 118.492 118.700 -0.012 0.000 2.142 363 N HA -0.132 4.606 4.740 -0.002 0.000 0.186 363 N C 1.195 176.629 175.510 -0.127 0.000 1.023 363 N CA 1.445 54.462 53.050 -0.055 0.000 0.852 363 N CB -0.715 37.744 38.487 -0.047 0.000 0.998 363 N HN 0.169 nan 8.380 nan 0.000 0.424 364 N N -0.197 118.351 118.700 -0.253 0.000 2.402 364 N HA -0.067 4.672 4.740 -0.002 0.000 0.174 364 N C 1.573 176.848 175.510 -0.393 0.000 1.027 364 N CA 0.489 53.358 53.050 -0.302 0.000 0.891 364 N CB -0.065 38.227 38.487 -0.326 0.000 1.016 364 N HN 0.217 nan 8.380 nan 0.000 0.439 365 E N 0.132 119.994 120.200 -0.563 0.000 2.228 365 E HA 0.268 4.617 4.350 -0.002 0.000 0.197 365 E C 1.908 178.369 176.600 -0.231 0.000 0.909 365 E CA 0.092 56.239 56.400 -0.423 0.000 0.911 365 E CB -0.084 29.265 29.700 -0.586 0.000 0.887 365 E HN 0.285 nan 8.360 nan 0.000 0.481 366 I N 0.383 120.781 120.570 -0.287 0.000 2.296 366 I HA 0.007 4.175 4.170 -0.002 0.000 0.242 366 I C 2.685 178.751 176.117 -0.085 0.000 1.087 366 I CA 0.858 62.023 61.300 -0.225 0.000 1.393 366 I CB -0.192 37.493 38.000 -0.525 0.000 1.093 366 I HN 0.195 nan 8.210 nan 0.000 0.421 367 L N 1.080 122.285 121.223 -0.030 0.000 2.093 367 L HA -0.093 4.246 4.340 -0.002 0.000 0.208 367 L C -0.178 176.695 176.870 0.006 0.000 1.085 367 L CA 1.142 55.998 54.840 0.027 0.000 0.755 367 L CB -1.984 40.101 42.059 0.044 0.000 0.904 367 L HN 0.214 nan 8.230 nan 0.000 0.435 368 P HA -0.171 nan 4.420 nan 0.000 0.218 368 P C 0.374 177.674 177.300 0.000 0.000 1.146 368 P CA 1.400 64.493 63.100 -0.011 0.000 0.813 368 P CB -0.123 31.561 31.700 -0.026 0.000 0.778 369 N N -1.868 116.830 118.700 -0.004 0.000 2.380 369 N HA 0.008 4.747 4.740 -0.002 0.000 0.255 369 N C 1.686 177.214 175.510 0.029 0.000 1.158 369 N CA 0.051 53.108 53.050 0.011 0.000 0.878 369 N CB -0.529 37.961 38.487 0.004 0.000 1.138 369 N HN 0.299 nan 8.380 nan 0.000 0.509 370 W N 1.385 122.710 121.300 0.042 0.000 2.304 370 W HA -0.207 4.451 4.660 -0.002 0.000 0.315 370 W C 1.500 178.070 176.519 0.085 0.000 1.233 370 W CA 0.856 58.245 57.345 0.074 0.000 1.261 370 W CB -0.786 28.721 29.460 0.078 0.000 1.150 370 W HN 0.001 nan 8.180 nan 0.000 0.494 375 C N 2.589 121.977 119.300 0.146 0.000 2.480 375 C HA 0.626 5.084 4.460 -0.002 0.000 0.317 375 C C 1.286 176.309 174.990 0.055 0.000 1.300 375 C CA 0.166 59.235 59.018 0.085 0.000 1.706 375 C CB -1.739 26.027 27.740 0.044 0.000 1.840 375 C HN 1.498 nan 8.230 nan 0.000 0.596 376 S N 0.774 116.507 115.700 0.054 0.000 2.558 376 S HA 0.450 4.919 4.470 -0.002 0.000 0.288 376 S C 1.607 176.208 174.600 0.001 0.000 1.318 376 S CA 0.615 58.818 58.200 0.006 0.000 1.056 376 S CB 0.288 63.474 63.200 -0.023 0.000 0.853 376 S HN 1.004 nan 8.310 nan 0.000 0.505 377 R N 1.913 122.392 120.500 -0.035 0.000 2.092 377 R HA 0.079 4.417 4.340 -0.002 0.000 0.231 377 R C 2.574 178.842 176.300 -0.054 0.000 1.119 377 R CA 2.353 58.432 56.100 -0.035 0.000 0.970 377 R CB -1.969 28.301 30.300 -0.049 0.000 0.864 377 R HN 1.047 nan 8.270 nan 0.000 0.440 378 K N 0.282 120.594 120.400 -0.147 0.000 2.057 378 K HA 0.112 4.431 4.320 -0.002 0.000 0.206 378 K C 2.415 178.951 176.600 -0.108 0.000 1.050 378 K CA 1.441 57.567 56.287 -0.267 0.000 0.935 378 K CB -0.999 31.096 32.500 -0.674 0.000 0.715 378 K HN 0.293 nan 8.250 nan 0.000 0.439 379 V N 1.336 121.234 119.914 -0.026 0.000 2.407 379 V HA -0.246 3.873 4.120 -0.002 0.000 0.248 379 V C 2.613 178.862 176.094 0.259 0.000 1.055 379 V CA 2.043 64.417 62.300 0.123 0.000 1.049 379 V CB -0.562 31.300 31.823 0.066 0.000 0.662 379 V HN 0.543 nan 8.190 nan 0.000 0.455 380 R N -0.001 120.635 120.500 0.225 0.000 2.115 380 R HA -0.116 4.223 4.340 -0.002 0.000 0.230 380 R C 2.031 178.509 176.300 0.298 0.000 1.111 380 R CA 1.488 57.750 56.100 0.271 0.000 0.976 380 R CB -0.362 30.011 30.300 0.122 0.000 0.870 380 R HN 0.559 nan 8.270 nan 0.000 0.445 381 D N 0.793 121.314 120.400 0.202 0.000 2.144 381 D HA -0.148 4.491 4.640 -0.002 0.000 0.200 381 D C 1.827 178.317 176.300 0.317 0.000 0.978 381 D CA 0.873 54.993 54.000 0.199 0.000 0.833 381 D CB -0.088 40.767 40.800 0.092 0.000 0.961 381 D HN 0.081 nan 8.370 nan 0.000 0.470 382 L N 0.154 121.570 121.223 0.321 0.000 2.156 382 L HA -0.057 4.281 4.340 -0.002 0.000 0.208 382 L C 1.956 179.120 176.870 0.491 0.000 1.095 382 L CA 1.101 56.144 54.840 0.339 0.000 0.770 382 L CB -0.349 41.853 42.059 0.238 0.000 0.914 382 L HN 0.092 nan 8.230 nan 0.000 0.439 383 W N -0.725 120.795 121.300 0.365 0.000 2.388 383 W HA -0.250 4.409 4.660 -0.002 0.000 0.294 383 W C 2.311 178.989 176.519 0.266 0.000 1.212 383 W CA 1.067 58.668 57.345 0.426 0.000 1.271 383 W CB -0.799 28.888 29.460 0.379 0.000 1.126 383 W HN 0.406 nan 8.180 nan 0.000 0.535 384 W N 1.417 122.934 121.300 0.361 0.000 2.350 384 W HA -0.230 4.429 4.660 -0.002 0.000 0.289 384 W C 1.615 178.181 176.519 0.077 0.000 1.215 384 W CA 1.476 58.942 57.345 0.201 0.000 1.236 384 W CB -0.267 29.297 29.460 0.173 0.000 1.130 384 W HN -0.030 nan 8.180 nan 0.000 0.541 385 Q N -0.003 119.953 119.800 0.260 0.000 2.472 385 Q HA 0.160 4.498 4.340 -0.002 0.000 0.208 385 Q C 1.082 177.051 176.000 -0.052 0.000 0.958 385 Q CA 1.296 57.149 55.803 0.085 0.000 0.932 385 Q CB -0.473 28.362 28.738 0.162 0.000 1.007 385 Q HN 0.280 nan 8.270 nan 0.000 0.508 386 G N 0.866 109.657 108.800 -0.016 0.000 2.697 386 G HA2 -0.163 3.796 3.960 -0.002 0.000 0.686 386 G HA3 -0.163 3.796 3.960 -0.002 0.000 0.686 386 G C -0.774 174.078 174.900 -0.079 0.000 1.179 386 G CA -0.861 44.200 45.100 -0.065 0.000 0.765 386 G HN 0.136 nan 8.290 nan 0.000 0.649 387 I N 2.791 123.228 120.570 -0.222 0.000 2.396 387 I HA 0.298 4.467 4.170 -0.002 0.000 0.292 387 I C -1.720 174.109 176.117 -0.479 0.000 0.999 387 I CA -2.149 58.805 61.300 -0.577 0.000 1.310 387 I CB 1.752 39.245 38.000 -0.845 0.000 1.404 387 I HN 0.228 nan 8.210 nan 0.000 0.496 388 P HA 0.057 nan 4.420 nan 0.000 0.265 388 P C -2.125 174.944 177.300 -0.385 0.000 1.193 388 P CA -0.907 61.989 63.100 -0.339 0.000 0.765 388 P CB 0.049 31.590 31.700 -0.265 0.000 0.823 389 P HA -0.223 nan 4.420 nan 0.000 0.216 389 P C 1.459 178.562 177.300 -0.329 0.000 1.150 389 P CA 1.815 64.717 63.100 -0.331 0.000 0.843 389 P CB -0.240 31.316 31.700 -0.240 0.000 0.787 390 S N -1.860 113.684 115.700 -0.260 0.000 2.474 390 S HA -0.060 4.408 4.470 -0.002 0.000 0.235 390 S C 1.707 176.153 174.600 -0.258 0.000 0.997 390 S CA 1.032 59.102 58.200 -0.217 0.000 0.949 390 S CB -1.270 61.837 63.200 -0.154 0.000 0.766 390 S HN -0.005 nan 8.310 nan 0.000 0.517 391 V N 0.925 120.624 119.914 -0.359 0.000 3.307 391 V HA 0.203 4.322 4.120 -0.002 0.000 0.253 391 V C 2.645 178.413 176.094 -0.544 0.000 1.149 391 V CA 0.443 62.488 62.300 -0.425 0.000 1.112 391 V CB -0.564 30.922 31.823 -0.562 0.000 0.777 391 V HN 0.352 nan 8.190 nan 0.000 0.464 392 R N 0.872 120.970 120.500 -0.670 0.000 2.083 392 R HA -0.151 4.187 4.340 -0.002 0.000 0.237 392 R C 2.462 178.247 176.300 -0.857 0.000 1.137 392 R CA 1.802 57.310 56.100 -0.986 0.000 0.951 392 R CB -0.813 28.683 30.300 -1.340 0.000 0.851 392 R HN 0.575 nan 8.270 nan 0.000 0.434 393 G N 0.630 109.099 108.800 -0.552 0.000 2.446 393 G HA2 -0.362 3.597 3.960 -0.002 0.000 0.217 393 G HA3 -0.362 3.597 3.960 -0.002 0.000 0.217 393 G C 1.456 176.294 174.900 -0.102 0.000 1.168 393 G CA 1.125 46.075 45.100 -0.251 0.000 0.771 393 G HN 0.246 nan 8.290 nan 0.000 0.551 394 K N -0.148 120.167 120.400 -0.143 0.000 2.025 394 K HA 0.006 4.325 4.320 -0.002 0.000 0.207 394 K C 2.833 179.419 176.600 -0.023 0.000 1.049 394 K CA 1.456 57.706 56.287 -0.063 0.000 0.933 394 K CB -0.799 31.651 32.500 -0.083 0.000 0.714 394 K HN 0.202 nan 8.250 nan 0.000 0.438 395 V N -0.539 119.307 119.914 -0.112 0.000 2.307 395 V HA -0.158 3.961 4.120 -0.002 0.000 0.245 395 V C 2.366 178.602 176.094 0.235 0.000 1.045 395 V CA 1.967 64.255 62.300 -0.019 0.000 1.024 395 V CB -0.740 30.923 31.823 -0.265 0.000 0.651 395 V HN 0.555 nan 8.190 nan 0.000 0.449 396 W N 0.564 121.880 121.300 0.026 0.000 2.358 396 W HA -0.098 4.560 4.660 -0.002 0.000 0.303 396 W C 2.876 179.458 176.519 0.105 0.000 1.208 396 W CA 1.211 58.624 57.345 0.114 0.000 1.274 396 W CB -1.550 28.003 29.460 0.155 0.000 1.138 396 W HN 0.202 nan 8.180 nan 0.000 0.515 397 S N 0.608 116.494 115.700 0.309 0.000 2.368 397 S HA -0.156 4.313 4.470 -0.002 0.000 0.225 397 S C 2.021 176.717 174.600 0.161 0.000 1.030 397 S CA 1.360 59.683 58.200 0.205 0.000 0.999 397 S CB -0.649 62.641 63.200 0.149 0.000 0.844 397 S HN 0.149 nan 8.310 nan 0.000 0.459 398 L N 0.926 122.241 121.223 0.153 0.000 2.017 398 L HA -0.134 4.205 4.340 -0.002 0.000 0.208 398 L C 2.778 179.733 176.870 0.142 0.000 1.073 398 L CA 1.297 56.217 54.840 0.133 0.000 0.745 398 L CB -0.641 41.496 42.059 0.130 0.000 0.894 398 L HN 0.324 nan 8.230 nan 0.000 0.432 399 A N 0.048 122.977 122.820 0.182 0.000 1.898 399 A HA -0.138 4.181 4.320 -0.002 0.000 0.216 399 A C 2.199 179.829 177.584 0.076 0.000 1.181 399 A CA 1.399 53.522 52.037 0.143 0.000 0.620 399 A CB -0.596 18.526 19.000 0.202 0.000 0.819 399 A HN 0.342 nan 8.150 nan 0.000 0.442 400 I N -1.086 119.547 120.570 0.106 0.000 2.252 400 I HA 0.073 4.242 4.170 -0.002 0.000 0.245 400 I C 1.614 177.770 176.117 0.065 0.000 1.102 400 I CA 0.907 62.252 61.300 0.075 0.000 1.385 400 I CB -0.699 37.354 38.000 0.087 0.000 1.064 400 I HN 0.576 nan 8.210 nan 0.000 0.414 401 G N 1.099 109.948 108.800 0.082 0.000 2.693 401 G HA2 -0.310 3.649 3.960 -0.002 0.000 0.226 401 G HA3 -0.310 3.649 3.960 -0.002 0.000 0.226 401 G C -0.185 174.755 174.900 0.067 0.000 1.354 401 G CA 0.063 45.206 45.100 0.072 0.000 0.873 401 G HN 0.349 nan 8.290 nan 0.000 0.562 402 N N 0.611 119.348 118.700 0.063 0.000 2.664 402 N HA 0.204 4.943 4.740 -0.002 0.000 0.287 402 N C 1.204 176.751 175.510 0.062 0.000 1.869 402 N CA 0.772 53.859 53.050 0.062 0.000 0.832 402 N CB 0.352 38.880 38.487 0.068 0.000 1.293 402 N HN 0.812 nan 8.380 nan 0.000 0.498 403 E N -0.187 120.049 120.200 0.061 0.000 2.268 403 E HA -0.080 4.269 4.350 -0.002 0.000 0.195 403 E C 0.761 177.405 176.600 0.074 0.000 0.995 403 E CA 0.712 57.150 56.400 0.063 0.000 0.836 403 E CB -0.039 29.697 29.700 0.061 0.000 0.763 403 E HN 0.431 nan 8.360 nan 0.000 0.491 404 L N 0.581 121.854 121.223 0.082 0.000 2.478 404 L HA 0.031 4.370 4.340 -0.002 0.000 0.223 404 L C 0.052 176.981 176.870 0.097 0.000 1.140 404 L CA 0.490 55.394 54.840 0.108 0.000 0.842 404 L CB -0.837 41.301 42.059 0.132 0.000 0.953 404 L HN 0.181 nan 8.230 nan 0.000 0.452 405 N N 0.080 118.827 118.700 0.078 0.000 2.727 405 N HA -0.195 4.544 4.740 -0.002 0.000 0.249 405 N C -0.221 175.336 175.510 0.077 0.000 1.048 405 N CA 0.078 53.172 53.050 0.074 0.000 0.714 405 N CB -1.198 37.331 38.487 0.071 0.000 0.959 405 N HN 0.284 nan 8.380 nan 0.000 0.544 406 I N 0.594 121.204 120.570 0.067 0.000 2.634 406 I HA 0.058 4.227 4.170 -0.002 0.000 0.284 406 I C 1.307 177.506 176.117 0.137 0.000 1.124 406 I CA 0.240 61.584 61.300 0.073 0.000 1.417 406 I CB 0.581 38.595 38.000 0.024 0.000 1.396 406 I HN 0.150 nan 8.210 nan 0.000 0.571 407 T N 0.447 115.101 114.554 0.167 0.000 2.932 407 T HA 0.330 4.678 4.350 -0.002 0.000 0.289 407 T C 0.956 175.845 174.700 0.315 0.000 1.039 407 T CA -0.630 61.584 62.100 0.191 0.000 1.024 407 T CB 1.258 70.200 68.868 0.124 0.000 1.090 407 T HN 0.553 nan 8.240 nan 0.000 0.496 408 H N -0.135 119.014 119.070 0.131 0.000 2.387 408 H HA -0.109 4.445 4.556 -0.002 0.000 0.299 408 H C 2.122 177.542 175.328 0.155 0.000 1.099 408 H CA 1.648 57.797 56.048 0.167 0.000 1.315 408 H CB 0.361 30.198 29.762 0.126 0.000 1.380 408 H HN 0.843 nan 8.280 nan 0.000 0.513 409 E N 0.943 121.276 120.200 0.222 0.000 2.077 409 E HA -0.177 4.171 4.350 -0.002 0.000 0.193 409 E C 2.237 178.881 176.600 0.074 0.000 0.989 409 E CA 0.647 57.116 56.400 0.115 0.000 0.800 409 E CB 0.013 29.761 29.700 0.080 0.000 0.746 409 E HN 0.217 nan 8.360 nan 0.000 0.452 410 L N 0.657 121.943 121.223 0.105 0.000 2.012 410 L HA -0.176 4.163 4.340 -0.002 0.000 0.210 410 L C 2.169 179.041 176.870 0.004 0.000 1.073 410 L CA 1.832 56.719 54.840 0.078 0.000 0.748 410 L CB -0.905 41.223 42.059 0.115 0.000 0.891 410 L HN 0.261 nan 8.230 nan 0.000 0.431 411 F N 0.770 120.631 119.950 -0.149 0.000 2.091 411 F HA -0.278 4.248 4.527 -0.001 0.000 0.299 411 F C 2.196 177.796 175.800 -0.335 0.000 1.103 411 F CA 2.190 59.900 58.000 -0.484 0.000 1.228 411 F CB -0.706 38.040 39.000 -0.423 0.000 0.984 411 F HN 0.243 nan 8.300 nan 0.000 0.477 412 D N 0.686 120.879 120.400 -0.345 0.000 2.104 412 D HA -0.205 4.433 4.640 -0.002 0.000 0.194 412 D C 2.487 178.583 176.300 -0.340 0.000 0.994 412 D CA 2.074 55.846 54.000 -0.378 0.000 0.830 412 D CB -0.546 40.179 40.800 -0.125 0.000 0.959 412 D HN 0.390 nan 8.370 nan 0.000 0.452 413 I N 0.485 120.927 120.570 -0.212 0.000 2.179 413 I HA -0.279 3.890 4.170 -0.002 0.000 0.242 413 I C 2.568 178.562 176.117 -0.204 0.000 1.088 413 I CA 0.727 61.930 61.300 -0.162 0.000 1.357 413 I CB -0.286 37.669 38.000 -0.074 0.000 1.051 413 I HN 0.062 nan 8.210 nan 0.000 0.409 414 C N 0.260 119.423 119.300 -0.228 0.000 2.429 414 C HA -0.140 4.318 4.460 -0.002 0.000 0.277 414 C C 2.739 177.539 174.990 -0.317 0.000 1.262 414 C CA 0.380 59.278 59.018 -0.201 0.000 1.733 414 C CB -0.922 26.746 27.740 -0.120 0.000 2.010 414 C HN 0.492 nan 8.230 nan 0.000 0.483 415 L N 2.029 122.932 121.223 -0.533 0.000 2.017 415 L HA -0.053 4.286 4.340 -0.002 0.000 0.208 415 L C 2.619 179.219 176.870 -0.449 0.000 1.073 415 L CA 2.357 56.864 54.840 -0.555 0.000 0.745 415 L CB -1.202 40.368 42.059 -0.814 0.000 0.894 415 L HN 0.284 nan 8.230 nan 0.000 0.432 416 A N -0.346 122.253 122.820 -0.368 0.000 1.892 416 A HA -0.267 4.052 4.320 -0.002 0.000 0.218 416 A C 2.422 179.841 177.584 -0.275 0.000 1.188 416 A CA 2.070 53.939 52.037 -0.279 0.000 0.631 416 A CB -0.603 18.276 19.000 -0.202 0.000 0.822 416 A HN 0.528 nan 8.150 nan 0.000 0.447 417 R N -0.762 119.589 120.500 -0.247 0.000 2.081 417 R HA -0.085 4.253 4.340 -0.002 0.000 0.235 417 R C 2.531 178.647 176.300 -0.305 0.000 1.131 417 R CA 1.179 57.150 56.100 -0.214 0.000 0.960 417 R CB -0.528 29.686 30.300 -0.143 0.000 0.856 417 R HN 0.544 nan 8.270 nan 0.000 0.436 418 A N 1.766 124.337 122.820 -0.416 0.000 1.858 418 A HA -0.207 4.112 4.320 -0.002 0.000 0.216 418 A C 2.007 178.859 177.584 -1.219 0.000 1.190 418 A CA 1.481 53.111 52.037 -0.679 0.000 0.617 418 A CB -0.345 18.279 19.000 -0.626 0.000 0.827 418 A HN 0.202 nan 8.150 nan 0.000 0.443 419 K N -0.591 119.145 120.400 -1.107 0.000 2.044 419 K HA -0.173 4.146 4.320 -0.002 0.000 0.210 419 K C 2.253 178.624 176.600 -0.382 0.000 1.049 419 K CA 1.646 57.427 56.287 -0.843 0.000 0.927 419 K CB -0.221 32.017 32.500 -0.436 0.000 0.713 419 K HN 0.554 nan 8.250 nan 0.000 0.443 420 E N 1.410 121.433 120.200 -0.295 0.000 2.049 420 E HA -0.255 4.093 4.350 -0.002 0.000 0.198 420 E C 1.969 178.498 176.600 -0.118 0.000 1.007 420 E CA 1.726 58.033 56.400 -0.156 0.000 0.809 420 E CB -0.238 29.382 29.700 -0.132 0.000 0.749 420 E HN 0.410 nan 8.360 nan 0.000 0.450 421 R N -1.223 119.167 120.500 -0.184 0.000 2.127 421 R HA -0.113 4.226 4.340 -0.002 0.000 0.238 421 R C 0.793 177.134 176.300 0.069 0.000 1.134 421 R CA 1.298 57.349 56.100 -0.082 0.000 0.975 421 R CB -0.248 29.985 30.300 -0.112 0.000 0.865 421 R HN 0.350 nan 8.270 nan 0.000 0.447 446 A N 0.637 123.493 122.820 0.061 0.000 2.348 446 A HA 0.248 4.567 4.320 -0.002 0.000 0.224 446 A C 1.699 179.326 177.584 0.071 0.000 1.227 446 A CA 0.976 53.047 52.037 0.056 0.000 0.885 446 A CB 0.089 19.120 19.000 0.052 0.000 0.933 446 A HN 0.201 nan 8.150 nan 0.000 0.506 447 S N -0.090 115.665 115.700 0.092 0.000 2.345 447 S HA -0.123 4.346 4.470 -0.002 0.000 0.219 447 S C 1.890 176.530 174.600 0.067 0.000 1.031 447 S CA 1.514 59.786 58.200 0.121 0.000 0.984 447 S CB -0.378 62.916 63.200 0.157 0.000 0.874 447 S HN 0.474 nan 8.310 nan 0.000 0.451 448 L N 2.525 123.791 121.223 0.072 0.000 2.131 448 L HA 0.049 4.388 4.340 -0.002 0.000 0.210 448 L C 2.709 179.559 176.870 -0.034 0.000 1.092 448 L CA 2.646 57.500 54.840 0.023 0.000 0.759 448 L CB -1.365 40.724 42.059 0.049 0.000 0.903 448 L HN 0.576 nan 8.230 nan 0.000 0.435 449 E N -0.265 119.933 120.200 -0.004 0.000 2.085 449 E HA -0.212 4.137 4.350 -0.002 0.000 0.194 449 E C 2.117 178.699 176.600 -0.029 0.000 0.994 449 E CA 1.923 58.317 56.400 -0.010 0.000 0.801 449 E CB -1.015 28.694 29.700 0.014 0.000 0.743 449 E HN 0.631 nan 8.360 nan 0.000 0.453 450 L N -0.545 120.668 121.223 -0.017 0.000 2.056 450 L HA -0.055 4.284 4.340 -0.002 0.000 0.207 450 L C 2.914 179.649 176.870 -0.224 0.000 1.078 450 L CA 1.195 56.029 54.840 -0.009 0.000 0.749 450 L CB -0.438 41.710 42.059 0.148 0.000 0.901 450 L HN 0.321 nan 8.230 nan 0.000 0.433 451 I N 0.115 120.408 120.570 -0.461 0.000 2.127 451 I HA -0.339 3.830 4.170 -0.002 0.000 0.241 451 I C 2.556 178.404 176.117 -0.449 0.000 1.075 451 I CA 1.565 62.404 61.300 -0.768 0.000 1.334 451 I CB -0.247 37.388 38.000 -0.609 0.000 1.040 451 I HN 0.201 nan 8.210 nan 0.000 0.405 452 K N 0.556 120.806 120.400 -0.250 0.000 2.057 452 K HA -0.191 4.128 4.320 -0.002 0.000 0.207 452 K C 2.134 178.683 176.600 -0.085 0.000 1.049 452 K CA 1.347 57.562 56.287 -0.120 0.000 0.931 452 K CB -0.295 32.193 32.500 -0.020 0.000 0.714 452 K HN 0.271 nan 8.250 nan 0.000 0.440 453 L N 1.101 122.281 121.223 -0.072 0.000 2.017 453 L HA -0.238 4.101 4.340 -0.002 0.000 0.208 453 L C 1.741 178.590 176.870 -0.035 0.000 1.073 453 L CA 1.775 56.598 54.840 -0.029 0.000 0.745 453 L CB -0.224 41.837 42.059 0.003 0.000 0.894 453 L HN 0.130 nan 8.230 nan 0.000 0.432 454 D N 0.018 120.387 120.400 -0.052 0.000 2.117 454 D HA -0.195 4.444 4.640 -0.002 0.000 0.197 454 D C 2.230 178.416 176.300 -0.191 0.000 0.987 454 D CA 1.563 55.540 54.000 -0.039 0.000 0.829 454 D CB -0.131 40.726 40.800 0.094 0.000 0.961 454 D HN 0.422 nan 8.370 nan 0.000 0.460 455 I N 0.717 121.157 120.570 -0.216 0.000 2.208 455 I HA -0.302 3.867 4.170 -0.002 0.000 0.245 455 I C 2.407 178.474 176.117 -0.084 0.000 1.097 455 I CA 1.314 62.493 61.300 -0.203 0.000 1.363 455 I CB -0.326 37.548 38.000 -0.209 0.000 1.051 455 I HN 0.042 nan 8.210 nan 0.000 0.413 456 S N 1.845 117.524 115.700 -0.035 0.000 2.400 456 S HA -0.232 4.237 4.470 -0.002 0.000 0.232 456 S C 1.855 176.449 174.600 -0.011 0.000 1.025 456 S CA 1.261 59.462 58.200 0.003 0.000 0.993 456 S CB -0.533 62.671 63.200 0.007 0.000 0.808 456 S HN 0.631 nan 8.310 nan 0.000 0.478 457 R N 0.554 121.024 120.500 -0.049 0.000 2.427 457 R HA 0.278 4.617 4.340 -0.002 0.000 0.262 457 R C -0.488 175.725 176.300 -0.146 0.000 0.943 457 R CA -0.074 56.014 56.100 -0.021 0.000 1.081 457 R CB -0.420 29.921 30.300 0.069 0.000 1.166 457 R HN 0.108 nan 8.270 nan 0.000 0.534 458 T N 2.458 116.793 114.554 -0.365 0.000 2.723 458 T HA 0.208 4.556 4.350 -0.002 0.000 0.297 458 T C -0.561 174.045 174.700 -0.157 0.000 0.925 458 T CA -0.340 61.315 62.100 -0.742 0.000 1.030 458 T CB 0.005 68.320 68.868 -0.921 0.000 0.905 458 T HN 0.255 nan 8.240 nan 0.000 0.502 459 F N 2.689 122.695 119.950 0.094 0.000 2.907 459 F HA -0.152 4.373 4.527 -0.003 0.000 0.244 459 F C -1.282 174.617 175.800 0.164 0.000 1.007 459 F CA -0.425 57.686 58.000 0.184 0.000 0.872 459 F CB -1.504 37.647 39.000 0.251 0.000 0.767 459 F HN 0.482 nan 8.300 nan 0.000 0.837 460 P HA -0.176 nan 4.420 nan 0.000 0.223 460 P C 1.471 178.841 177.300 0.118 0.000 1.151 460 P CA 1.832 65.017 63.100 0.141 0.000 0.787 460 P CB 0.038 31.790 31.700 0.086 0.000 0.788 461 N N 0.968 119.745 118.700 0.129 0.000 2.289 461 N HA -0.136 4.603 4.740 -0.002 0.000 0.184 461 N C 1.685 177.235 175.510 0.067 0.000 1.016 461 N CA 1.102 54.205 53.050 0.088 0.000 0.872 461 N CB -1.338 37.204 38.487 0.092 0.000 0.973 461 N HN 0.249 nan 8.380 nan 0.000 0.433 462 L N 0.221 121.497 121.223 0.089 0.000 2.313 462 L HA 0.043 4.382 4.340 -0.002 0.000 0.214 462 L C 0.571 177.432 176.870 -0.015 0.000 1.119 462 L CA 0.061 54.913 54.840 0.021 0.000 0.809 462 L CB -0.547 41.510 42.059 -0.003 0.000 0.933 462 L HN 0.121 nan 8.230 nan 0.000 0.449 463 C N 0.653 119.961 119.300 0.015 0.000 4.235 463 C HA -0.169 4.290 4.460 -0.002 0.000 0.301 463 C C 1.804 176.762 174.990 -0.054 0.000 1.409 463 C CA 0.737 59.752 59.018 -0.005 0.000 2.024 463 C CB -2.862 24.871 27.740 -0.011 0.000 1.286 463 C HN 0.693 nan 8.230 nan 0.000 0.746 464 I N -5.694 114.791 120.570 -0.142 0.000 4.032 464 I HA 0.280 4.449 4.170 -0.002 0.000 0.313 464 I C 1.606 177.584 176.117 -0.232 0.000 1.272 464 I CA 0.645 61.803 61.300 -0.237 0.000 1.307 464 I CB -0.317 37.471 38.000 -0.353 0.000 1.155 464 I HN 0.119 nan 8.210 nan 0.000 0.431 465 F N 1.589 121.634 119.950 0.159 0.000 2.698 465 F HA 0.301 4.826 4.527 -0.002 0.000 0.295 465 F C 1.186 177.144 175.800 0.264 0.000 1.124 465 F CA -0.163 57.947 58.000 0.184 0.000 1.426 465 F CB -0.439 38.617 39.000 0.094 0.000 1.120 465 F HN 0.074 nan 8.300 nan 0.000 0.583 466 Q N 0.345 120.306 119.800 0.268 0.000 2.317 466 Q HA 0.156 4.494 4.340 -0.002 0.000 0.229 466 Q C 0.153 176.042 176.000 -0.185 0.000 0.984 466 Q CA -0.350 55.533 55.803 0.133 0.000 0.911 466 Q CB 0.238 29.001 28.738 0.042 0.000 1.217 466 Q HN 0.186 nan 8.270 nan 0.000 0.501 467 Q N -0.016 119.420 119.800 -0.607 0.000 2.304 467 Q HA 0.115 4.454 4.340 -0.002 0.000 0.315 467 Q C 0.484 176.262 176.000 -0.370 0.000 1.075 467 Q CA 1.265 56.532 55.803 -0.894 0.000 0.988 467 Q CB -0.213 28.225 28.738 -0.500 0.000 1.146 467 Q HN 0.827 nan 8.270 nan 0.000 0.383 468 G N 2.341 110.971 108.800 -0.282 0.000 2.225 468 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.254 468 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.254 468 G C 0.334 175.188 174.900 -0.076 0.000 0.988 468 G CA -0.091 44.932 45.100 -0.128 0.000 0.625 468 G HN 0.974 nan 8.290 nan 0.000 0.527 469 G N 0.260 109.026 108.800 -0.056 0.000 2.537 469 G HA2 0.601 4.560 3.960 -0.002 0.000 0.273 469 G HA3 0.601 4.560 3.960 -0.002 0.000 0.273 469 G C -0.494 174.407 174.900 0.003 0.000 1.189 469 G CA -0.253 44.836 45.100 -0.019 0.000 0.881 469 G HN 0.128 nan 8.290 nan 0.000 0.535 470 P HA -0.024 nan 4.420 nan 0.000 0.233 470 P C 0.080 177.212 177.300 -0.280 0.000 1.167 470 P CA 0.974 63.969 63.100 -0.175 0.000 0.770 470 P CB 0.159 31.701 31.700 -0.264 0.000 0.837 471 Y N -2.575 117.723 120.300 -0.002 0.000 2.507 471 Y HA 0.132 4.681 4.550 -0.001 0.000 0.254 471 Y C 2.456 178.486 175.900 0.216 0.000 1.171 471 Y CA -0.195 57.959 58.100 0.090 0.000 1.238 471 Y CB -0.447 38.044 38.460 0.052 0.000 1.148 471 Y HN 0.005 nan 8.280 nan 0.000 0.525 472 H N 0.555 119.747 119.070 0.204 0.000 2.299 472 H HA -0.135 4.419 4.556 -0.003 0.000 0.302 472 H C 1.530 176.988 175.328 0.216 0.000 1.078 472 H CA 2.372 58.545 56.048 0.210 0.000 1.323 472 H CB 0.135 29.973 29.762 0.128 0.000 1.381 472 H HN 0.109 nan 8.280 nan 0.000 0.498 473 D N -0.197 120.303 120.400 0.167 0.000 2.144 473 D HA -0.142 4.497 4.640 -0.002 0.000 0.199 473 D C 2.255 178.644 176.300 0.149 0.000 0.984 473 D CA 1.163 55.230 54.000 0.111 0.000 0.834 473 D CB -0.222 40.645 40.800 0.112 0.000 0.955 473 D HN 0.473 nan 8.370 nan 0.000 0.465 474 M N -0.180 119.517 119.600 0.163 0.000 2.086 474 M HA -0.148 4.331 4.480 -0.002 0.000 0.261 474 M C 2.102 178.508 176.300 0.177 0.000 1.067 474 M CA 0.831 56.245 55.300 0.191 0.000 1.116 474 M CB -0.188 32.545 32.600 0.220 0.000 1.348 474 M HN 0.026 nan 8.290 nan 0.000 0.407 475 L N -0.143 121.171 121.223 0.151 0.000 2.012 475 L HA -0.246 4.093 4.340 -0.002 0.000 0.210 475 L C 2.513 179.358 176.870 -0.042 0.000 1.073 475 L CA 2.041 56.896 54.840 0.025 0.000 0.748 475 L CB -1.093 40.964 42.059 -0.003 0.000 0.891 475 L HN 0.322 nan 8.230 nan 0.000 0.431 476 H N -1.004 118.003 119.070 -0.105 0.000 2.352 476 H HA -0.116 4.439 4.556 -0.001 0.000 0.299 476 H C 2.278 177.726 175.328 0.200 0.000 1.097 476 H CA 1.759 57.767 56.048 -0.066 0.000 1.311 476 H CB 0.047 29.666 29.762 -0.238 0.000 1.377 476 H HN 0.404 nan 8.280 nan 0.000 0.504 477 S N 0.404 116.319 115.700 0.359 0.000 2.356 477 S HA -0.097 4.372 4.470 -0.002 0.000 0.223 477 S C 2.326 177.138 174.600 0.354 0.000 1.032 477 S CA 0.756 59.169 58.200 0.354 0.000 1.005 477 S CB -0.014 63.374 63.200 0.313 0.000 0.867 477 S HN 0.261 nan 8.310 nan 0.000 0.449 478 I N 1.756 122.505 120.570 0.298 0.000 2.179 478 I HA -0.144 4.025 4.170 -0.002 0.000 0.242 478 I C 2.187 178.464 176.117 0.267 0.000 1.088 478 I CA 1.384 62.859 61.300 0.291 0.000 1.357 478 I CB -1.373 36.618 38.000 -0.015 0.000 1.051 478 I HN 0.282 nan 8.210 nan 0.000 0.409 479 L N 0.287 121.593 121.223 0.138 0.000 2.056 479 L HA -0.072 4.267 4.340 -0.002 0.000 0.207 479 L C 2.735 179.841 176.870 0.394 0.000 1.078 479 L CA 1.439 56.414 54.840 0.224 0.000 0.749 479 L CB -1.207 40.909 42.059 0.094 0.000 0.901 479 L HN 0.259 nan 8.230 nan 0.000 0.433 480 G N -0.181 108.855 108.800 0.393 0.000 2.421 480 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.216 480 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.216 480 G C 1.796 176.843 174.900 0.245 0.000 1.171 480 G CA 0.857 46.195 45.100 0.396 0.000 0.775 480 G HN 0.448 nan 8.290 nan 0.000 0.543 481 A N -0.058 122.891 122.820 0.215 0.000 1.908 481 A HA -0.098 4.221 4.320 -0.002 0.000 0.218 481 A C 2.240 180.102 177.584 0.463 0.000 1.181 481 A CA 1.807 53.914 52.037 0.117 0.000 0.627 481 A CB -0.757 18.154 19.000 -0.149 0.000 0.818 481 A HN 0.467 nan 8.150 nan 0.000 0.445 482 Y N 1.622 122.323 120.300 0.668 0.000 2.181 482 Y HA -0.231 4.318 4.550 -0.002 0.000 0.288 482 Y C 2.929 179.121 175.900 0.487 0.000 1.146 482 Y CA 2.465 61.009 58.100 0.740 0.000 1.164 482 Y CB -0.543 38.368 38.460 0.751 0.000 0.982 482 Y HN 0.475 nan 8.280 nan 0.000 0.515 483 T N -3.509 111.297 114.554 0.420 0.000 2.962 483 T HA -0.189 4.160 4.350 -0.002 0.000 0.270 483 T C 1.847 176.615 174.700 0.114 0.000 1.088 483 T CA 1.435 63.682 62.100 0.245 0.000 1.127 483 T CB -1.285 67.755 68.868 0.286 0.000 0.883 483 T HN 0.449 nan 8.240 nan 0.000 0.493 484 C N -0.077 119.298 119.300 0.125 0.000 2.512 484 C HA 0.291 4.750 4.460 -0.002 0.000 0.276 484 C C 2.190 177.240 174.990 0.100 0.000 1.368 484 C CA -0.346 58.713 59.018 0.069 0.000 1.755 484 C CB -1.399 26.352 27.740 0.018 0.000 2.008 484 C HN 0.687 nan 8.230 nan 0.000 0.511 485 Y N 1.681 121.987 120.300 0.010 0.000 2.206 485 Y HA 0.147 4.695 4.550 -0.002 0.000 0.292 485 Y C 1.321 177.148 175.900 -0.121 0.000 1.123 485 Y CA 1.429 59.531 58.100 0.003 0.000 1.142 485 Y CB 0.011 38.574 38.460 0.173 0.000 1.006 485 Y HN -0.002 nan 8.280 nan 0.000 0.518 486 R N 1.514 121.704 120.500 -0.517 0.000 2.724 486 R HA 0.241 4.580 4.340 -0.002 0.000 0.284 486 R C -2.243 173.922 176.300 -0.225 0.000 1.481 486 R CA -2.025 53.764 56.100 -0.517 0.000 1.652 486 R CB 0.068 29.982 30.300 -0.643 0.000 1.175 486 R HN 0.255 nan 8.270 nan 0.000 0.613 487 P HA -0.155 nan 4.420 nan 0.000 0.225 487 P C 0.505 177.795 177.300 -0.017 0.000 1.148 487 P CA 1.040 64.120 63.100 -0.033 0.000 0.779 487 P CB 0.388 32.075 31.700 -0.022 0.000 0.780 488 D N 0.059 120.431 120.400 -0.047 0.000 2.183 488 D HA -0.085 4.553 4.640 -0.002 0.000 0.203 488 D C 1.835 178.136 176.300 0.002 0.000 0.969 488 D CA 0.789 54.774 54.000 -0.024 0.000 0.842 488 D CB -1.051 39.724 40.800 -0.042 0.000 0.957 488 D HN 0.082 nan 8.370 nan 0.000 0.484 489 V N 0.581 120.500 119.914 0.008 0.000 2.379 489 V HA 0.181 4.299 4.120 -0.002 0.000 0.243 489 V C 1.857 178.024 176.094 0.122 0.000 1.035 489 V CA 1.256 63.600 62.300 0.072 0.000 1.035 489 V CB -1.155 30.756 31.823 0.147 0.000 0.673 489 V HN 0.659 nan 8.190 nan 0.000 0.457 490 G N -0.928 107.963 108.800 0.153 0.000 2.598 490 G HA2 -0.328 3.631 3.960 -0.002 0.000 0.244 490 G HA3 -0.328 3.631 3.960 -0.002 0.000 0.244 490 G C -0.493 174.609 174.900 0.338 0.000 1.302 490 G CA 0.368 45.601 45.100 0.222 0.000 0.903 490 G HN 0.522 nan 8.290 nan 0.000 0.575 491 Y N 0.223 120.657 120.300 0.223 0.000 2.327 491 Y HA 0.559 5.108 4.550 -0.002 0.000 0.336 491 Y C 0.423 176.434 175.900 0.185 0.000 1.035 491 Y CA -0.528 57.712 58.100 0.234 0.000 1.165 491 Y CB 1.280 39.853 38.460 0.189 0.000 1.181 491 Y HN 0.524 nan 8.280 nan 0.000 0.494 492 V N 6.612 126.174 119.914 -0.586 0.000 2.459 492 V HA 0.242 4.360 4.120 -0.002 0.000 0.295 492 V C -0.327 175.450 176.094 -0.529 0.000 1.029 492 V CA -1.146 60.935 62.300 -0.365 0.000 0.874 492 V CB 1.503 33.227 31.823 -0.165 0.000 0.985 492 V HN 0.731 nan 8.190 nan 0.000 0.438 493 Q N 2.100 121.821 119.800 -0.133 0.000 2.304 493 Q HA 0.302 4.641 4.340 -0.002 0.000 0.301 493 Q C 1.320 177.426 176.000 0.178 0.000 1.063 493 Q CA 1.372 57.241 55.803 0.110 0.000 0.947 493 Q CB 0.525 29.361 28.738 0.164 0.000 1.201 493 Q HN 1.198 nan 8.270 nan 0.000 0.389 494 G N 1.774 110.757 108.800 0.305 0.000 2.279 494 G HA2 -0.331 3.628 3.960 -0.002 0.000 0.223 494 G HA3 -0.331 3.628 3.960 -0.002 0.000 0.223 494 G C 0.837 175.919 174.900 0.304 0.000 1.015 494 G CA 0.365 45.675 45.100 0.349 0.000 0.621 494 G HN 0.620 nan 8.290 nan 0.000 0.506 495 M N 1.795 121.494 119.600 0.165 0.000 2.144 495 M HA -0.118 4.361 4.480 -0.002 0.000 0.260 495 M C 2.923 179.397 176.300 0.290 0.000 1.067 495 M CA 2.550 57.960 55.300 0.184 0.000 1.095 495 M CB -0.379 32.274 32.600 0.087 0.000 1.365 495 M HN 0.668 nan 8.290 nan 0.000 0.406 496 S N 0.328 116.200 115.700 0.287 0.000 2.383 496 S HA -0.169 4.300 4.470 -0.002 0.000 0.229 496 S C 1.602 176.078 174.600 -0.207 0.000 1.030 496 S CA 1.284 59.464 58.200 -0.033 0.000 1.002 496 S CB -1.072 62.001 63.200 -0.213 0.000 0.829 496 S HN 0.441 nan 8.310 nan 0.000 0.467 497 F N 1.662 121.559 119.950 -0.087 0.000 2.186 497 F HA 0.183 4.709 4.527 -0.001 0.000 0.299 497 F C 2.276 178.090 175.800 0.023 0.000 1.090 497 F CA 0.734 58.650 58.000 -0.141 0.000 1.307 497 F CB -0.501 38.373 39.000 -0.211 0.000 1.019 497 F HN 0.170 nan 8.300 nan 0.000 0.489 498 I N -0.037 120.695 120.570 0.271 0.000 2.202 498 I HA -0.281 3.888 4.170 -0.002 0.000 0.242 498 I C 2.670 178.986 176.117 0.331 0.000 1.091 498 I CA 1.241 62.755 61.300 0.357 0.000 1.368 498 I CB -0.830 37.302 38.000 0.220 0.000 1.058 498 I HN 0.094 nan 8.210 nan 0.000 0.410 499 A N 0.778 123.708 122.820 0.184 0.000 1.933 499 A HA -0.129 4.190 4.320 -0.002 0.000 0.218 499 A C 2.544 180.072 177.584 -0.094 0.000 1.175 499 A CA 1.788 53.782 52.037 -0.072 0.000 0.628 499 A CB -0.809 17.929 19.000 -0.437 0.000 0.814 499 A HN 0.432 nan 8.150 nan 0.000 0.444 500 A N -0.480 122.209 122.820 -0.218 0.000 1.877 500 A HA -0.026 4.293 4.320 -0.002 0.000 0.216 500 A C 2.224 179.656 177.584 -0.253 0.000 1.186 500 A CA 1.818 53.547 52.037 -0.512 0.000 0.620 500 A CB -1.017 17.363 19.000 -1.033 0.000 0.822 500 A HN 0.401 nan 8.150 nan 0.000 0.443 501 V N 0.065 119.888 119.914 -0.152 0.000 2.332 501 V HA -0.275 3.843 4.120 -0.002 0.000 0.248 501 V C 2.577 178.646 176.094 -0.042 0.000 1.055 501 V CA 2.064 64.213 62.300 -0.252 0.000 1.038 501 V CB -0.748 30.642 31.823 -0.722 0.000 0.651 501 V HN 0.561 nan 8.190 nan 0.000 0.450 502 L N -0.107 121.171 121.223 0.091 0.000 2.056 502 L HA -0.128 4.210 4.340 -0.002 0.000 0.207 502 L C 2.407 179.367 176.870 0.151 0.000 1.078 502 L CA 1.892 56.887 54.840 0.259 0.000 0.749 502 L CB -0.559 41.684 42.059 0.308 0.000 0.901 502 L HN 0.423 nan 8.230 nan 0.000 0.433 503 I N -2.709 117.913 120.570 0.086 0.000 2.493 503 I HA -0.234 3.935 4.170 -0.002 0.000 0.254 503 I C 2.232 178.388 176.117 0.064 0.000 1.160 503 I CA 1.259 62.627 61.300 0.115 0.000 1.445 503 I CB -0.385 37.730 38.000 0.192 0.000 1.086 503 I HN 0.151 nan 8.210 nan 0.000 0.433 504 L N 1.228 122.396 121.223 -0.091 0.000 2.265 504 L HA -0.102 4.237 4.340 -0.002 0.000 0.215 504 L C 1.827 178.627 176.870 -0.117 0.000 1.117 504 L CA 1.205 55.903 54.840 -0.237 0.000 0.782 504 L CB -0.512 41.397 42.059 -0.250 0.000 0.914 504 L HN 0.451 nan 8.230 nan 0.000 0.441 505 N N -1.375 117.281 118.700 -0.074 0.000 2.210 505 N HA 0.287 5.026 4.740 -0.002 0.000 0.203 505 N C -0.039 175.422 175.510 -0.083 0.000 1.175 505 N CA 0.167 53.120 53.050 -0.162 0.000 0.894 505 N CB 1.703 39.960 38.487 -0.382 0.000 1.041 505 N HN 0.155 nan 8.380 nan 0.000 0.506 506 L N 0.635 121.870 121.223 0.020 0.000 2.393 506 L HA 0.342 4.681 4.340 -0.002 0.000 0.260 506 L C -0.599 176.303 176.870 0.053 0.000 1.002 506 L CA -0.911 53.955 54.840 0.043 0.000 0.818 506 L CB 2.615 44.730 42.059 0.093 0.000 1.369 506 L HN -0.173 nan 8.230 nan 0.000 0.412 507 D N 0.382 120.803 120.400 0.035 0.000 2.378 507 D HA 0.029 4.667 4.640 -0.002 0.000 0.238 507 D C 0.958 177.244 176.300 -0.024 0.000 1.180 507 D CA 0.141 54.155 54.000 0.023 0.000 0.895 507 D CB 1.366 42.178 40.800 0.020 0.000 1.192 507 D HN 0.574 nan 8.370 nan 0.000 0.438 508 T N 1.140 115.668 114.554 -0.042 0.000 2.684 508 T HA -0.163 4.186 4.350 -0.002 0.000 0.267 508 T C 1.777 176.210 174.700 -0.445 0.000 1.036 508 T CA 1.691 63.719 62.100 -0.120 0.000 1.148 508 T CB -0.083 68.787 68.868 0.004 0.000 0.863 508 T HN 0.529 nan 8.240 nan 0.000 0.436 509 A N 1.951 124.433 122.820 -0.563 0.000 1.898 509 A HA -0.133 4.186 4.320 -0.002 0.000 0.216 509 A C 2.135 179.433 177.584 -0.478 0.000 1.181 509 A CA 1.605 53.097 52.037 -0.910 0.000 0.620 509 A CB -0.599 17.765 19.000 -1.061 0.000 0.819 509 A HN 0.341 nan 8.150 nan 0.000 0.442 510 D N 0.172 120.430 120.400 -0.237 0.000 2.144 510 D HA -0.045 4.594 4.640 -0.002 0.000 0.199 510 D C 2.219 178.539 176.300 0.034 0.000 0.984 510 D CA 1.405 55.414 54.000 0.014 0.000 0.834 510 D CB -0.408 40.446 40.800 0.089 0.000 0.955 510 D HN 0.421 nan 8.370 nan 0.000 0.465 511 A N 0.595 123.414 122.820 -0.001 0.000 1.902 511 A HA -0.189 4.130 4.320 -0.002 0.000 0.217 511 A C 2.106 179.738 177.584 0.080 0.000 1.181 511 A CA 1.036 53.111 52.037 0.064 0.000 0.623 511 A CB -1.037 17.992 19.000 0.050 0.000 0.818 511 A HN 0.253 nan 8.150 nan 0.000 0.443 512 F N 0.661 120.496 119.950 -0.193 0.000 2.126 512 F HA -0.173 4.353 4.527 -0.001 0.000 0.299 512 F C 1.939 177.778 175.800 0.065 0.000 1.096 512 F CA 1.703 59.641 58.000 -0.104 0.000 1.255 512 F CB -0.221 38.509 39.000 -0.449 0.000 0.997 512 F HN 0.193 nan 8.300 nan 0.000 0.479 513 I N 0.146 120.731 120.570 0.025 0.000 2.163 513 I HA -0.343 3.826 4.170 -0.002 0.000 0.243 513 I C 2.694 178.806 176.117 -0.008 0.000 1.085 513 I CA 1.344 62.646 61.300 0.003 0.000 1.347 513 I CB -0.941 37.124 38.000 0.109 0.000 1.044 513 I HN 0.249 nan 8.210 nan 0.000 0.408 514 A N 0.471 123.329 122.820 0.062 0.000 1.898 514 A HA -0.244 4.075 4.320 -0.002 0.000 0.216 514 A C 2.230 179.843 177.584 0.050 0.000 1.181 514 A CA 1.343 53.434 52.037 0.089 0.000 0.620 514 A CB -0.964 18.143 19.000 0.179 0.000 0.819 514 A HN 0.435 nan 8.150 nan 0.000 0.442 515 F N 1.551 121.441 119.950 -0.100 0.000 2.069 515 F HA -0.199 4.327 4.527 -0.002 0.000 0.298 515 F C 2.589 178.246 175.800 -0.238 0.000 1.113 515 F CA 2.091 59.993 58.000 -0.163 0.000 1.214 515 F CB -0.486 38.421 39.000 -0.155 0.000 0.978 515 F HN 0.205 nan 8.300 nan 0.000 0.474 516 S N 0.653 116.228 115.700 -0.209 0.000 2.356 516 S HA -0.208 4.261 4.470 -0.002 0.000 0.223 516 S C 1.799 176.350 174.600 -0.082 0.000 1.032 516 S CA 1.424 59.541 58.200 -0.139 0.000 1.005 516 S CB -0.606 62.505 63.200 -0.148 0.000 0.867 516 S HN 0.497 nan 8.310 nan 0.000 0.449 517 N N 1.113 119.770 118.700 -0.073 0.000 2.188 517 N HA -0.024 4.714 4.740 -0.002 0.000 0.184 517 N C 1.686 177.153 175.510 -0.071 0.000 1.018 517 N CA 0.686 53.719 53.050 -0.028 0.000 0.858 517 N CB -0.338 38.152 38.487 0.005 0.000 0.989 517 N HN 0.196 nan 8.380 nan 0.000 0.426 518 L N 1.770 122.903 121.223 -0.151 0.000 2.017 518 L HA -0.040 4.299 4.340 -0.002 0.000 0.208 518 L C 2.090 178.802 176.870 -0.262 0.000 1.073 518 L CA 1.261 55.968 54.840 -0.220 0.000 0.745 518 L CB -0.708 41.155 42.059 -0.327 0.000 0.894 518 L HN 0.103 nan 8.230 nan 0.000 0.432 519 L N -0.575 120.429 121.223 -0.364 0.000 2.265 519 L HA -0.183 4.156 4.340 -0.002 0.000 0.215 519 L C 1.856 178.677 176.870 -0.082 0.000 1.117 519 L CA 1.060 55.728 54.840 -0.286 0.000 0.782 519 L CB -0.582 41.200 42.059 -0.461 0.000 0.914 519 L HN 0.388 nan 8.230 nan 0.000 0.441 520 N N -0.456 118.220 118.700 -0.039 0.000 2.412 520 N HA -0.044 4.695 4.740 -0.002 0.000 0.184 520 N C 0.305 175.840 175.510 0.041 0.000 1.101 520 N CA 0.262 53.332 53.050 0.033 0.000 0.881 520 N CB 0.324 38.849 38.487 0.064 0.000 0.969 520 N HN -0.011 nan 8.380 nan 0.000 0.459 521 K N 0.967 121.381 120.400 0.023 0.000 2.355 521 K HA 0.065 4.384 4.320 -0.002 0.000 0.270 521 K C -1.679 174.980 176.600 0.099 0.000 1.003 521 K CA -1.458 54.869 56.287 0.066 0.000 0.957 521 K CB 0.201 32.744 32.500 0.071 0.000 0.939 521 K HN -0.008 nan 8.250 nan 0.000 0.482 522 P HA -0.201 nan 4.420 nan 0.000 0.216 522 P C 1.493 178.931 177.300 0.229 0.000 1.154 522 P CA 1.134 64.362 63.100 0.213 0.000 0.865 522 P CB 0.162 32.030 31.700 0.281 0.000 0.789 523 C N -1.087 118.327 119.300 0.189 0.000 2.462 523 C HA -0.133 4.326 4.460 -0.002 0.000 0.278 523 C C 2.659 177.658 174.990 0.015 0.000 1.253 523 C CA 1.217 60.213 59.018 -0.035 0.000 1.713 523 C CB -1.785 25.954 27.740 -0.002 0.000 2.049 523 C HN 0.133 nan 8.230 nan 0.000 0.477 524 Q N 0.123 119.921 119.800 -0.002 0.000 2.135 524 Q HA -0.111 4.228 4.340 -0.002 0.000 0.204 524 Q C 2.270 178.356 176.000 0.143 0.000 0.981 524 Q CA 1.627 57.459 55.803 0.048 0.000 0.856 524 Q CB -0.446 28.245 28.738 -0.078 0.000 0.902 524 Q HN 0.573 nan 8.270 nan 0.000 0.425 525 M N -0.416 119.238 119.600 0.089 0.000 2.065 525 M HA -0.119 4.360 4.480 -0.002 0.000 0.259 525 M C 2.118 178.442 176.300 0.040 0.000 1.069 525 M CA 1.789 57.129 55.300 0.067 0.000 1.110 525 M CB -1.250 31.391 32.600 0.069 0.000 1.328 525 M HN 0.278 nan 8.290 nan 0.000 0.405 526 A N -0.583 122.273 122.820 0.060 0.000 1.917 526 A HA -0.183 4.136 4.320 -0.002 0.000 0.219 526 A C 1.902 179.353 177.584 -0.222 0.000 1.182 526 A CA 1.630 53.641 52.037 -0.045 0.000 0.633 526 A CB -1.079 17.932 19.000 0.018 0.000 0.819 526 A HN 0.454 nan 8.150 nan 0.000 0.448 527 F N -2.196 117.656 119.950 -0.164 0.000 2.780 527 F HA 0.170 4.695 4.527 -0.002 0.000 0.299 527 F C 2.155 177.759 175.800 -0.327 0.000 1.146 527 F CA 1.008 58.885 58.000 -0.206 0.000 1.428 527 F CB -0.108 38.816 39.000 -0.127 0.000 1.115 527 F HN 0.308 nan 8.300 nan 0.000 0.583 528 F N 0.827 120.654 119.950 -0.205 0.000 2.602 528 F HA 0.274 4.799 4.527 -0.002 0.000 0.284 528 F C 1.489 177.157 175.800 -0.221 0.000 1.111 528 F CA -0.610 57.128 58.000 -0.436 0.000 1.405 528 F CB -0.687 38.047 39.000 -0.443 0.000 1.121 528 F HN -0.125 nan 8.300 nan 0.000 0.603 529 R N 0.811 121.242 120.500 -0.114 0.000 2.539 529 R HA 0.406 4.745 4.340 -0.002 0.000 0.275 529 R C 0.930 177.222 176.300 -0.014 0.000 1.077 529 R CA 0.457 56.523 56.100 -0.058 0.000 1.097 529 R CB 1.230 31.511 30.300 -0.033 0.000 1.018 529 R HN 0.197 nan 8.270 nan 0.000 0.483 530 V N 1.096 120.984 119.914 -0.042 0.000 2.407 530 V HA -0.165 3.953 4.120 -0.002 0.000 0.248 530 V C 0.612 176.601 176.094 -0.175 0.000 1.055 530 V CA 1.933 64.177 62.300 -0.093 0.000 1.049 530 V CB -0.556 31.207 31.823 -0.100 0.000 0.662 530 V HN 0.898 nan 8.190 nan 0.000 0.455 531 D N -0.676 119.670 120.400 -0.090 0.000 2.339 531 D HA 0.004 4.643 4.640 -0.002 0.000 0.256 531 D C 0.354 176.667 176.300 0.021 0.000 1.214 531 D CA -0.106 53.843 54.000 -0.085 0.000 0.877 531 D CB 0.657 41.424 40.800 -0.055 0.000 1.111 531 D HN 0.424 nan 8.370 nan 0.000 0.478 532 H N 2.449 121.437 119.070 -0.135 0.000 2.533 532 H HA 0.168 4.722 4.556 -0.002 0.000 0.271 532 H C 1.852 177.057 175.328 -0.204 0.000 1.000 532 H CA 0.331 56.258 56.048 -0.201 0.000 1.149 532 H CB 0.293 29.941 29.762 -0.190 0.000 1.375 532 H HN 0.583 nan 8.280 nan 0.000 0.582 533 G N 0.768 109.553 108.800 -0.025 0.000 2.421 533 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.216 533 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.216 533 G C 2.089 176.944 174.900 -0.075 0.000 1.171 533 G CA 1.483 46.553 45.100 -0.049 0.000 0.775 533 G HN 0.446 nan 8.290 nan 0.000 0.543 534 L N 0.301 121.488 121.223 -0.059 0.000 2.056 534 L HA 0.311 4.650 4.340 -0.002 0.000 0.207 534 L C 2.813 179.659 176.870 -0.041 0.000 1.078 534 L CA 2.565 57.397 54.840 -0.013 0.000 0.749 534 L CB -1.145 40.947 42.059 0.056 0.000 0.901 534 L HN 0.425 nan 8.230 nan 0.000 0.433 535 M N -0.988 118.443 119.600 -0.282 0.000 2.149 535 M HA -0.157 4.321 4.480 -0.002 0.000 0.261 535 M C 2.252 178.087 176.300 -0.776 0.000 1.064 535 M CA 1.680 56.541 55.300 -0.732 0.000 1.102 535 M CB -0.195 31.712 32.600 -1.155 0.000 1.369 535 M HN 0.544 nan 8.290 nan 0.000 0.408 536 L N -0.354 120.572 121.223 -0.495 0.000 2.131 536 L HA -0.198 4.140 4.340 -0.002 0.000 0.210 536 L C 2.627 179.451 176.870 -0.078 0.000 1.092 536 L CA 1.948 56.622 54.840 -0.277 0.000 0.759 536 L CB -1.359 40.639 42.059 -0.102 0.000 0.903 536 L HN 0.529 nan 8.230 nan 0.000 0.435 537 T N -3.744 110.758 114.554 -0.088 0.000 2.857 537 T HA -0.191 4.158 4.350 -0.002 0.000 0.266 537 T C 1.773 176.420 174.700 -0.089 0.000 1.048 537 T CA 0.788 62.831 62.100 -0.095 0.000 1.139 537 T CB -0.559 68.207 68.868 -0.170 0.000 0.874 537 T HN 0.225 nan 8.240 nan 0.000 0.455 538 Y N 0.529 120.832 120.300 0.005 0.000 2.181 538 Y HA 0.018 4.567 4.550 -0.002 0.000 0.288 538 Y C 2.305 178.443 175.900 0.396 0.000 1.146 538 Y CA 1.218 59.423 58.100 0.175 0.000 1.164 538 Y CB -0.472 38.248 38.460 0.435 0.000 0.982 538 Y HN 0.117 nan 8.280 nan 0.000 0.515 539 F N -0.585 119.583 119.950 0.363 0.000 2.095 539 F HA -0.245 4.280 4.527 -0.002 0.000 0.298 539 F C 2.484 178.509 175.800 0.376 0.000 1.104 539 F CA 0.812 59.048 58.000 0.392 0.000 1.232 539 F CB -1.523 37.620 39.000 0.238 0.000 0.987 539 F HN 0.033 nan 8.300 nan 0.000 0.475 540 A N 0.001 123.060 122.820 0.398 0.000 1.877 540 A HA -0.040 4.279 4.320 -0.002 0.000 0.216 540 A C 2.496 180.164 177.584 0.140 0.000 1.186 540 A CA 2.007 54.176 52.037 0.221 0.000 0.620 540 A CB -1.247 17.805 19.000 0.087 0.000 0.822 540 A HN 0.291 nan 8.150 nan 0.000 0.443 541 A N -1.006 121.847 122.820 0.055 0.000 1.902 541 A HA -0.044 4.274 4.320 -0.002 0.000 0.217 541 A C 2.044 179.833 177.584 0.341 0.000 1.181 541 A CA 1.646 53.646 52.037 -0.062 0.000 0.623 541 A CB -0.794 17.833 19.000 -0.622 0.000 0.818 541 A HN 0.766 nan 8.150 nan 0.000 0.443 542 F N 1.252 121.454 119.950 0.419 0.000 2.091 542 F HA -0.225 4.300 4.527 -0.002 0.000 0.299 542 F C 2.120 178.246 175.800 0.544 0.000 1.103 542 F CA 2.387 60.755 58.000 0.613 0.000 1.228 542 F CB -0.442 38.940 39.000 0.637 0.000 0.984 542 F HN 0.388 nan 8.300 nan 0.000 0.477 543 E N -0.198 120.164 120.200 0.271 0.000 2.153 543 E HA -0.168 4.180 4.350 -0.002 0.000 0.194 543 E C 2.352 178.865 176.600 -0.144 0.000 0.988 543 E CA 1.297 57.796 56.400 0.164 0.000 0.811 543 E CB -0.319 29.630 29.700 0.415 0.000 0.746 543 E HN 0.354 nan 8.360 nan 0.000 0.466 544 V N 0.717 120.522 119.914 -0.182 0.000 2.287 544 V HA -0.261 3.858 4.120 -0.002 0.000 0.248 544 V C 1.890 177.679 176.094 -0.508 0.000 1.053 544 V CA 1.812 63.846 62.300 -0.443 0.000 1.027 544 V CB -0.498 30.956 31.823 -0.615 0.000 0.646 544 V HN 0.201 nan 8.190 nan 0.000 0.447 545 F N -1.457 118.483 119.950 -0.017 0.000 2.259 545 F HA -0.028 4.498 4.527 -0.002 0.000 0.298 545 F C 2.107 177.905 175.800 -0.003 0.000 1.088 545 F CA 0.858 58.875 58.000 0.027 0.000 1.358 545 F CB -0.766 38.334 39.000 0.166 0.000 1.040 545 F HN 0.112 nan 8.300 nan 0.000 0.505 546 F N 1.620 121.457 119.950 -0.188 0.000 2.075 546 F HA -0.186 4.340 4.527 -0.002 0.000 0.297 546 F C 2.462 178.069 175.800 -0.323 0.000 1.113 546 F CA 1.947 59.794 58.000 -0.255 0.000 1.218 546 F CB -1.036 37.749 39.000 -0.358 0.000 0.984 546 F HN 0.147 nan 8.300 nan 0.000 0.472 547 E N -0.143 119.682 120.200 -0.624 0.000 2.077 547 E HA -0.285 4.064 4.350 -0.002 0.000 0.193 547 E C 2.133 178.525 176.600 -0.347 0.000 0.989 547 E CA 1.350 57.206 56.400 -0.907 0.000 0.800 547 E CB -0.230 28.652 29.700 -1.365 0.000 0.746 547 E HN 0.395 nan 8.360 nan 0.000 0.452 548 E N 0.854 120.911 120.200 -0.238 0.000 2.070 548 E HA -0.210 4.138 4.350 -0.002 0.000 0.197 548 E C 1.683 178.275 176.600 -0.012 0.000 1.004 548 E CA 2.025 58.364 56.400 -0.101 0.000 0.805 548 E CB -0.114 29.553 29.700 -0.055 0.000 0.744 548 E HN 0.275 nan 8.360 nan 0.000 0.451 549 N N -0.788 117.943 118.700 0.052 0.000 2.368 549 N HA 0.038 4.776 4.740 -0.002 0.000 0.176 549 N C 0.068 175.630 175.510 0.087 0.000 1.021 549 N CA 0.596 53.696 53.050 0.084 0.000 0.888 549 N CB 0.521 39.078 38.487 0.118 0.000 0.995 549 N HN 0.189 nan 8.380 nan 0.000 0.437 550 L N 1.822 123.125 121.223 0.133 0.000 2.678 550 L HA 0.289 4.628 4.340 -0.002 0.000 0.250 550 L C -1.787 175.145 176.870 0.103 0.000 1.455 550 L CA -1.069 53.870 54.840 0.166 0.000 0.823 550 L CB 1.763 44.020 42.059 0.329 0.000 1.107 550 L HN -0.144 nan 8.230 nan 0.000 0.514 551 P HA -0.176 nan 4.420 nan 0.000 0.216 551 P C 1.217 178.552 177.300 0.058 0.000 1.150 551 P CA 1.366 64.466 63.100 0.000 0.000 0.837 551 P CB 0.432 32.120 31.700 -0.020 0.000 0.786 552 K N -0.753 119.680 120.400 0.055 0.000 2.025 552 K HA -0.097 4.222 4.320 -0.002 0.000 0.207 552 K C 2.204 178.852 176.600 0.080 0.000 1.049 552 K CA 0.870 57.193 56.287 0.060 0.000 0.933 552 K CB -0.813 31.712 32.500 0.041 0.000 0.714 552 K HN 0.020 nan 8.250 nan 0.000 0.438 553 L N 0.765 122.035 121.223 0.077 0.000 2.083 553 L HA -0.138 4.200 4.340 -0.002 0.000 0.209 553 L C 2.019 178.834 176.870 -0.091 0.000 1.083 553 L CA 1.406 56.285 54.840 0.066 0.000 0.752 553 L CB -0.503 41.599 42.059 0.071 0.000 0.899 553 L HN 0.079 nan 8.230 nan 0.000 0.433 554 F N 0.236 119.921 119.950 -0.442 0.000 2.091 554 F HA -0.286 4.240 4.527 -0.002 0.000 0.299 554 F C 2.324 177.940 175.800 -0.306 0.000 1.103 554 F CA 1.856 59.344 58.000 -0.853 0.000 1.228 554 F CB -0.655 37.817 39.000 -0.880 0.000 0.984 554 F HN 0.149 nan 8.300 nan 0.000 0.477 555 A N -0.888 121.904 122.820 -0.047 0.000 1.902 555 A HA -0.278 4.041 4.320 -0.002 0.000 0.217 555 A C 2.051 179.643 177.584 0.013 0.000 1.181 555 A CA 1.980 53.999 52.037 -0.030 0.000 0.623 555 A CB -1.421 17.615 19.000 0.059 0.000 0.818 555 A HN 0.666 nan 8.150 nan 0.000 0.443 556 H N -1.288 117.798 119.070 0.027 0.000 2.319 556 H HA -0.159 4.396 4.556 -0.002 0.000 0.299 556 H C 1.651 177.120 175.328 0.234 0.000 1.092 556 H CA 2.229 58.352 56.048 0.126 0.000 1.302 556 H CB -0.376 29.489 29.762 0.173 0.000 1.373 556 H HN 0.383 nan 8.280 nan 0.000 0.497 557 F N 1.234 121.125 119.950 -0.099 0.000 2.095 557 F HA -0.181 4.345 4.527 -0.002 0.000 0.298 557 F C 2.434 178.110 175.800 -0.208 0.000 1.104 557 F CA 1.307 59.235 58.000 -0.120 0.000 1.232 557 F CB -0.669 38.338 39.000 0.011 0.000 0.987 557 F HN 0.150 nan 8.300 nan 0.000 0.475 558 K N 0.479 120.792 120.400 -0.144 0.000 2.032 558 K HA -0.230 4.089 4.320 -0.002 0.000 0.209 558 K C 2.120 178.643 176.600 -0.127 0.000 1.048 558 K CA 1.374 57.538 56.287 -0.206 0.000 0.927 558 K CB -0.700 31.623 32.500 -0.295 0.000 0.712 558 K HN 0.252 nan 8.250 nan 0.000 0.441 559 K N 0.876 121.212 120.400 -0.106 0.000 2.103 559 K HA -0.113 4.205 4.320 -0.002 0.000 0.207 559 K C 1.238 177.771 176.600 -0.111 0.000 1.048 559 K CA 1.246 57.480 56.287 -0.088 0.000 0.930 559 K CB 0.068 32.536 32.500 -0.053 0.000 0.716 559 K HN 0.112 nan 8.250 nan 0.000 0.444 560 N N 1.006 119.619 118.700 -0.145 0.000 2.270 560 N HA -0.058 4.681 4.740 -0.002 0.000 0.198 560 N C -0.297 175.138 175.510 -0.125 0.000 1.117 560 N CA 0.148 53.124 53.050 -0.123 0.000 0.845 560 N CB 0.338 38.728 38.487 -0.161 0.000 0.980 560 N HN 0.206 nan 8.380 nan 0.000 0.486 561 N N 0.928 119.539 118.700 -0.149 0.000 2.725 561 N HA -0.175 4.564 4.740 -0.002 0.000 0.249 561 N C -0.866 174.605 175.510 -0.064 0.000 1.103 561 N CA 0.205 53.142 53.050 -0.188 0.000 0.707 561 N CB -1.239 37.031 38.487 -0.362 0.000 1.043 561 N HN 0.187 nan 8.380 nan 0.000 0.553 562 L N 2.006 123.252 121.223 0.038 0.000 2.358 562 L HA 0.296 4.634 4.340 -0.002 0.000 0.274 562 L C 0.458 177.402 176.870 0.123 0.000 1.136 562 L CA 0.254 55.139 54.840 0.076 0.000 0.970 562 L CB -0.651 41.204 42.059 -0.340 0.000 1.314 562 L HN 0.344 nan 8.230 nan 0.000 0.427 563 T N 1.765 116.391 114.554 0.120 0.000 2.922 563 T HA 0.421 4.769 4.350 -0.002 0.000 0.285 563 T C -1.758 172.896 174.700 -0.076 0.000 1.005 563 T CA -1.709 60.426 62.100 0.060 0.000 1.061 563 T CB 1.200 70.071 68.868 0.005 0.000 1.007 563 T HN 0.252 nan 8.240 nan 0.000 0.502 564 P HA -0.120 nan 4.420 nan 0.000 0.219 564 P C 1.365 178.025 177.300 -1.067 0.000 1.146 564 P CA 1.005 63.593 63.100 -0.853 0.000 0.808 564 P CB -0.045 31.025 31.700 -1.050 0.000 0.779 565 D N -0.620 119.359 120.400 -0.702 0.000 2.263 565 D HA -0.150 4.489 4.640 -0.002 0.000 0.208 565 D C 1.640 177.787 176.300 -0.255 0.000 0.971 565 D CA 0.909 54.729 54.000 -0.299 0.000 0.867 565 D CB -0.639 40.162 40.800 0.000 0.000 0.929 565 D HN 0.100 nan 8.370 nan 0.000 0.492 566 I N 0.513 120.937 120.570 -0.243 0.000 2.286 566 I HA -0.231 3.938 4.170 -0.002 0.000 0.248 566 I C 2.195 178.200 176.117 -0.188 0.000 1.115 566 I CA 1.368 62.596 61.300 -0.119 0.000 1.392 566 I CB -1.042 36.977 38.000 0.032 0.000 1.065 566 I HN 0.271 nan 8.210 nan 0.000 0.418 567 Y N -3.024 117.040 120.300 -0.394 0.000 2.550 567 Y HA 0.326 4.875 4.550 -0.002 0.000 0.275 567 Y C 1.856 177.121 175.900 -1.057 0.000 1.148 567 Y CA -0.354 57.332 58.100 -0.691 0.000 1.200 567 Y CB -0.817 37.190 38.460 -0.755 0.000 1.299 567 Y HN -0.142 nan 8.280 nan 0.000 0.509 568 L N 1.467 121.905 121.223 -1.309 0.000 2.217 568 L HA 0.060 4.398 4.340 -0.002 0.000 0.211 568 L C 1.889 178.525 176.870 -0.389 0.000 1.107 568 L CA 1.324 55.630 54.840 -0.890 0.000 0.783 568 L CB -0.637 40.936 42.059 -0.810 0.000 0.919 568 L HN 0.401 nan 8.230 nan 0.000 0.442 569 I N -0.837 119.606 120.570 -0.212 0.000 2.202 569 I HA -0.268 3.901 4.170 -0.002 0.000 0.242 569 I C 1.972 178.089 176.117 0.001 0.000 1.091 569 I CA 1.293 62.646 61.300 0.089 0.000 1.368 569 I CB -0.467 37.577 38.000 0.073 0.000 1.058 569 I HN 0.201 nan 8.210 nan 0.000 0.410 570 D N 0.026 120.377 120.400 -0.080 0.000 2.144 570 D HA -0.177 4.462 4.640 -0.002 0.000 0.200 570 D C 1.962 178.215 176.300 -0.078 0.000 0.978 570 D CA 1.099 55.085 54.000 -0.024 0.000 0.833 570 D CB -0.184 40.599 40.800 -0.029 0.000 0.961 570 D HN 0.339 nan 8.370 nan 0.000 0.470 571 W N 1.093 122.134 121.300 -0.432 0.000 2.333 571 W HA -0.094 4.565 4.660 -0.002 0.000 0.316 571 W C 2.244 178.082 176.519 -1.135 0.000 1.215 571 W CA 0.120 56.925 57.345 -0.900 0.000 1.278 571 W CB -0.954 28.037 29.460 -0.782 0.000 1.154 571 W HN -0.007 nan 8.180 nan 0.000 0.486 572 I N -1.219 118.966 120.570 -0.642 0.000 2.333 572 I HA -0.216 3.952 4.170 -0.002 0.000 0.246 572 I C 2.262 177.990 176.117 -0.648 0.000 1.106 572 I CA 1.046 61.812 61.300 -0.890 0.000 1.411 572 I CB -1.832 35.295 38.000 -1.456 0.000 1.082 572 I HN -0.102 nan 8.210 nan 0.000 0.420 573 F N 2.580 122.221 119.950 -0.517 0.000 2.102 573 F HA -0.225 4.300 4.527 -0.002 0.000 0.298 573 F C 2.495 178.101 175.800 -0.324 0.000 1.105 573 F CA 2.045 59.849 58.000 -0.325 0.000 1.239 573 F CB -0.647 38.260 39.000 -0.155 0.000 0.991 573 F HN 0.143 nan 8.300 nan 0.000 0.474 574 T N -1.896 112.301 114.554 -0.594 0.000 3.144 574 T HA 0.208 4.557 4.350 -0.002 0.000 0.249 574 T C 0.657 175.139 174.700 -0.364 0.000 1.089 574 T CA 0.288 62.054 62.100 -0.556 0.000 0.989 574 T CB -0.769 67.905 68.868 -0.323 0.000 0.992 574 T HN 0.151 nan 8.240 nan 0.000 0.540 575 L N 0.379 121.284 121.223 -0.530 0.000 3.678 575 L HA -0.256 4.083 4.340 -0.002 0.000 0.425 575 L C 0.309 177.210 176.870 0.052 0.000 1.240 575 L CA 0.825 55.384 54.840 -0.469 0.000 0.876 575 L CB -2.893 38.563 42.059 -1.006 0.000 1.766 575 L HN 0.506 nan 8.230 nan 0.000 0.917 576 Y N -3.501 116.728 120.300 -0.118 0.000 4.929 576 Y HA -0.408 4.140 4.550 -0.002 0.000 0.253 576 Y C 2.006 177.902 175.900 -0.006 0.000 0.946 576 Y CA 1.281 59.322 58.100 -0.099 0.000 1.905 576 Y CB -1.970 36.401 38.460 -0.149 0.000 1.400 576 Y HN 0.615 nan 8.280 nan 0.000 0.531 577 S N -0.299 115.510 115.700 0.182 0.000 2.423 577 S HA -0.199 4.270 4.470 -0.002 0.000 0.231 577 S C 1.684 176.259 174.600 -0.040 0.000 1.014 577 S CA 1.373 59.712 58.200 0.231 0.000 0.965 577 S CB -0.099 63.314 63.200 0.354 0.000 0.785 577 S HN 0.613 nan 8.310 nan 0.000 0.495 578 K N 0.639 120.822 120.400 -0.361 0.000 2.400 578 K HA 0.231 4.550 4.320 -0.002 0.000 0.194 578 K C 1.180 177.497 176.600 -0.471 0.000 1.033 578 K CA 0.664 56.398 56.287 -0.923 0.000 1.021 578 K CB 0.090 32.017 32.500 -0.955 0.000 0.808 578 K HN 0.373 nan 8.250 nan 0.000 0.505 579 S N -0.246 115.339 115.700 -0.190 0.000 2.524 579 S HA 0.293 4.762 4.470 -0.002 0.000 0.222 579 S C 0.043 174.618 174.600 -0.042 0.000 1.040 579 S CA -0.299 57.855 58.200 -0.077 0.000 0.915 579 S CB 0.580 63.766 63.200 -0.022 0.000 0.831 579 S HN 0.079 nan 8.310 nan 0.000 0.492 580 L N 2.001 123.231 121.223 0.012 0.000 2.350 580 L HA 0.521 4.860 4.340 -0.002 0.000 0.260 580 L C -2.606 174.343 176.870 0.131 0.000 1.015 580 L CA -2.619 52.246 54.840 0.042 0.000 0.821 580 L CB 1.850 43.923 42.059 0.024 0.000 1.370 580 L HN -0.096 nan 8.230 nan 0.000 0.416 581 P HA 0.004 nan 4.420 nan 0.000 0.270 581 P C 0.588 177.957 177.300 0.115 0.000 1.223 581 P CA -0.407 62.788 63.100 0.158 0.000 0.785 581 P CB 1.001 32.751 31.700 0.084 0.000 0.923 582 L N 2.015 123.248 121.223 0.017 0.000 1.990 582 L HA -0.229 4.110 4.340 -0.002 0.000 0.213 582 L C 1.636 178.380 176.870 -0.210 0.000 1.072 582 L CA 2.231 56.871 54.840 -0.332 0.000 0.755 582 L CB -1.307 40.321 42.059 -0.720 0.000 0.889 582 L HN 0.236 nan 8.230 nan 0.000 0.432 583 D N -0.851 119.466 120.400 -0.138 0.000 2.144 583 D HA -0.168 4.471 4.640 -0.002 0.000 0.199 583 D C 2.143 178.404 176.300 -0.066 0.000 0.984 583 D CA 1.432 55.366 54.000 -0.110 0.000 0.834 583 D CB -0.277 40.470 40.800 -0.088 0.000 0.955 583 D HN 0.333 nan 8.370 nan 0.000 0.465 584 L N 0.937 122.146 121.223 -0.024 0.000 2.056 584 L HA 0.012 4.351 4.340 -0.002 0.000 0.207 584 L C 2.097 178.999 176.870 0.053 0.000 1.078 584 L CA 1.628 56.483 54.840 0.026 0.000 0.749 584 L CB -0.958 41.128 42.059 0.045 0.000 0.901 584 L HN -0.027 nan 8.230 nan 0.000 0.433 585 A N -1.073 121.763 122.820 0.026 0.000 1.908 585 A HA -0.278 4.041 4.320 -0.002 0.000 0.218 585 A C 2.414 179.980 177.584 -0.031 0.000 1.181 585 A CA 2.035 54.098 52.037 0.044 0.000 0.627 585 A CB -1.562 17.456 19.000 0.031 0.000 0.818 585 A HN 0.639 nan 8.150 nan 0.000 0.445 586 C N -1.390 117.834 119.300 -0.127 0.000 2.413 586 C HA -0.075 4.384 4.460 -0.002 0.000 0.277 586 C C 2.793 177.897 174.990 0.191 0.000 1.265 586 C CA 1.249 60.255 59.018 -0.019 0.000 1.752 586 C CB -1.353 26.386 27.740 -0.002 0.000 1.998 586 C HN 0.719 nan 8.230 nan 0.000 0.489 587 R N 0.578 121.136 120.500 0.097 0.000 2.092 587 R HA -0.039 4.300 4.340 -0.002 0.000 0.231 587 R C 1.950 178.393 176.300 0.239 0.000 1.119 587 R CA 1.370 57.508 56.100 0.063 0.000 0.970 587 R CB -0.259 29.938 30.300 -0.172 0.000 0.864 587 R HN 0.499 nan 8.270 nan 0.000 0.440 588 I N -0.543 120.241 120.570 0.356 0.000 2.226 588 I HA -0.279 3.890 4.170 -0.002 0.000 0.245 588 I C 1.671 178.035 176.117 0.412 0.000 1.100 588 I CA 1.126 62.691 61.300 0.441 0.000 1.374 588 I CB -0.292 37.851 38.000 0.239 0.000 1.057 588 I HN 0.277 nan 8.210 nan 0.000 0.413 589 W N 1.461 122.788 121.300 0.045 0.000 2.342 589 W HA -0.186 4.472 4.660 -0.002 0.000 0.297 589 W C 2.335 178.881 176.519 0.045 0.000 1.213 589 W CA 0.935 58.215 57.345 -0.107 0.000 1.251 589 W CB -1.036 28.102 29.460 -0.537 0.000 1.136 589 W HN 0.171 nan 8.180 nan 0.000 0.526 590 D N -0.256 120.443 120.400 0.498 0.000 2.106 590 D HA -0.169 4.470 4.640 -0.002 0.000 0.191 590 D C 2.242 178.791 176.300 0.416 0.000 0.997 590 D CA 2.039 56.398 54.000 0.598 0.000 0.834 590 D CB -0.886 40.176 40.800 0.437 0.000 0.956 590 D HN 0.040 nan 8.370 nan 0.000 0.448 591 V N 0.792 120.693 119.914 -0.021 0.000 2.591 591 V HA -0.145 3.974 4.120 -0.002 0.000 0.249 591 V C 2.098 177.825 176.094 -0.613 0.000 1.053 591 V CA 0.742 62.691 62.300 -0.586 0.000 1.068 591 V CB -0.657 30.388 31.823 -1.295 0.000 0.689 591 V HN 0.065 nan 8.190 nan 0.000 0.462 592 F N 0.982 120.705 119.950 -0.377 0.000 2.154 592 F HA -0.264 4.261 4.527 -0.002 0.000 0.301 592 F C 2.331 178.033 175.800 -0.163 0.000 1.087 592 F CA 1.862 59.762 58.000 -0.167 0.000 1.274 592 F CB -0.626 38.293 39.000 -0.136 0.000 1.009 592 F HN 0.142 nan 8.300 nan 0.000 0.485 593 C N 0.687 119.894 119.300 -0.155 0.000 2.435 593 C HA -0.098 4.361 4.460 -0.002 0.000 0.279 593 C C 2.885 177.744 174.990 -0.219 0.000 1.321 593 C CA 1.185 60.142 59.018 -0.103 0.000 1.752 593 C CB -1.365 26.599 27.740 0.374 0.000 1.959 593 C HN 0.527 nan 8.230 nan 0.000 0.500 594 R N 0.698 120.859 120.500 -0.565 0.000 2.062 594 R HA -0.081 4.258 4.340 -0.002 0.000 0.229 594 R C 1.042 177.000 176.300 -0.570 0.000 1.128 594 R CA 1.614 57.077 56.100 -1.063 0.000 0.960 594 R CB -0.112 29.132 30.300 -1.761 0.000 0.855 594 R HN 0.414 nan 8.270 nan 0.000 0.432 595 D N -1.187 118.942 120.400 -0.450 0.000 2.407 595 D HA 0.212 4.851 4.640 -0.002 0.000 0.208 595 D C 0.637 176.815 176.300 -0.204 0.000 1.083 595 D CA 0.887 54.739 54.000 -0.247 0.000 0.844 595 D CB 1.090 41.822 40.800 -0.114 0.000 0.967 595 D HN 0.464 nan 8.370 nan 0.000 0.506 596 G N 1.991 110.561 108.800 -0.383 0.000 2.632 596 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.224 596 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.224 596 G C 0.925 175.749 174.900 -0.126 0.000 1.341 596 G CA 0.138 44.988 45.100 -0.418 0.000 0.880 596 G HN 0.258 nan 8.290 nan 0.000 0.566 597 E N 0.324 120.578 120.200 0.091 0.000 2.209 597 E HA -0.206 4.143 4.350 -0.002 0.000 0.196 597 E C 2.035 178.649 176.600 0.024 0.000 0.993 597 E CA 2.042 58.610 56.400 0.280 0.000 0.819 597 E CB -0.398 29.550 29.700 0.413 0.000 0.745 597 E HN 0.904 nan 8.360 nan 0.000 0.477 598 E N 0.612 120.646 120.200 -0.277 0.000 2.160 598 E HA -0.251 4.097 4.350 -0.002 0.000 0.195 598 E C 1.913 178.358 176.600 -0.258 0.000 0.991 598 E CA 1.167 57.154 56.400 -0.688 0.000 0.810 598 E CB -0.621 28.751 29.700 -0.545 0.000 0.742 598 E HN 0.387 nan 8.360 nan 0.000 0.466 599 F N 1.559 121.409 119.950 -0.166 0.000 2.293 599 F HA 0.007 4.533 4.527 -0.002 0.000 0.300 599 F C 1.793 177.514 175.800 -0.132 0.000 1.086 599 F CA 1.103 59.036 58.000 -0.112 0.000 1.375 599 F CB 0.052 39.012 39.000 -0.067 0.000 1.045 599 F HN -0.020 nan 8.300 nan 0.000 0.516 600 L N -1.304 119.835 121.223 -0.141 0.000 2.093 600 L HA -0.211 4.128 4.340 -0.002 0.000 0.208 600 L C 2.247 178.841 176.870 -0.460 0.000 1.085 600 L CA 1.206 55.855 54.840 -0.317 0.000 0.755 600 L CB -0.845 40.937 42.059 -0.463 0.000 0.904 600 L HN 0.084 nan 8.230 nan 0.000 0.435 601 F N -0.470 119.343 119.950 -0.228 0.000 2.234 601 F HA -0.060 4.465 4.527 -0.002 0.000 0.296 601 F C 2.771 178.546 175.800 -0.042 0.000 1.089 601 F CA 0.807 58.772 58.000 -0.058 0.000 1.343 601 F CB -0.450 38.487 39.000 -0.104 0.000 1.040 601 F HN -0.104 nan 8.300 nan 0.000 0.498 602 R N 0.210 120.635 120.500 -0.125 0.000 2.091 602 R HA -0.160 4.179 4.340 -0.002 0.000 0.238 602 R C 2.016 178.091 176.300 -0.374 0.000 1.136 602 R CA 2.064 58.030 56.100 -0.224 0.000 0.959 602 R CB -0.586 29.530 30.300 -0.306 0.000 0.856 602 R HN 0.192 nan 8.270 nan 0.000 0.437 603 T N 0.550 114.694 114.554 -0.683 0.000 2.746 603 T HA -0.144 4.205 4.350 -0.002 0.000 0.267 603 T C 1.793 176.244 174.700 -0.415 0.000 1.039 603 T CA 1.397 63.038 62.100 -0.766 0.000 1.142 603 T CB -0.313 67.885 68.868 -1.116 0.000 0.866 603 T HN 0.461 nan 8.240 nan 0.000 0.444 604 A N 1.314 124.081 122.820 -0.088 0.000 1.883 604 A HA -0.037 4.282 4.320 -0.002 0.000 0.217 604 A C 2.308 180.063 177.584 0.284 0.000 1.186 604 A CA 1.362 53.583 52.037 0.306 0.000 0.624 604 A CB -0.915 18.418 19.000 0.555 0.000 0.822 604 A HN 0.489 nan 8.150 nan 0.000 0.444 605 L N -0.761 120.585 121.223 0.205 0.000 2.093 605 L HA -0.104 4.234 4.340 -0.002 0.000 0.208 605 L C 2.810 179.668 176.870 -0.020 0.000 1.085 605 L CA 0.927 55.808 54.840 0.068 0.000 0.755 605 L CB -0.789 41.312 42.059 0.069 0.000 0.904 605 L HN 0.501 nan 8.230 nan 0.000 0.435 606 G N 0.410 109.153 108.800 -0.095 0.000 2.418 606 G HA2 -0.217 3.741 3.960 -0.002 0.000 0.217 606 G HA3 -0.217 3.741 3.960 -0.002 0.000 0.217 606 G C 1.588 176.406 174.900 -0.137 0.000 1.158 606 G CA 0.684 45.697 45.100 -0.146 0.000 0.771 606 G HN 0.281 nan 8.290 nan 0.000 0.545 607 I N 0.332 120.828 120.570 -0.123 0.000 2.202 607 I HA -0.109 4.060 4.170 -0.002 0.000 0.242 607 I C 2.698 178.913 176.117 0.164 0.000 1.091 607 I CA 0.654 61.941 61.300 -0.021 0.000 1.368 607 I CB -0.205 37.732 38.000 -0.104 0.000 1.058 607 I HN 0.116 nan 8.210 nan 0.000 0.410 608 L N 0.567 121.895 121.223 0.175 0.000 2.046 608 L HA -0.237 4.102 4.340 -0.002 0.000 0.208 608 L C 2.617 179.542 176.870 0.092 0.000 1.077 608 L CA 1.486 56.430 54.840 0.174 0.000 0.747 608 L CB -0.615 41.442 42.059 -0.004 0.000 0.896 608 L HN 0.239 nan 8.230 nan 0.000 0.432 609 K N 0.467 120.876 120.400 0.015 0.000 2.097 609 K HA -0.216 4.102 4.320 -0.002 0.000 0.205 609 K C 2.156 178.717 176.600 -0.065 0.000 1.050 609 K CA 1.125 57.406 56.287 -0.010 0.000 0.938 609 K CB -0.067 32.423 32.500 -0.018 0.000 0.718 609 K HN 0.076 nan 8.250 nan 0.000 0.442 610 L N 0.300 121.423 121.223 -0.167 0.000 2.083 610 L HA -0.061 4.278 4.340 -0.002 0.000 0.209 610 L C 0.960 177.540 176.870 -0.485 0.000 1.083 610 L CA 1.713 56.313 54.840 -0.400 0.000 0.752 610 L CB -0.180 41.494 42.059 -0.642 0.000 0.899 610 L HN 0.115 nan 8.230 nan 0.000 0.433 611 F N -0.727 119.263 119.950 0.068 0.000 2.684 611 F HA 0.233 4.759 4.527 -0.002 0.000 0.298 611 F C 1.964 177.755 175.800 -0.014 0.000 1.120 611 F CA -0.105 57.913 58.000 0.031 0.000 1.332 611 F CB -0.644 38.411 39.000 0.092 0.000 0.986 611 F HN 0.197 nan 8.300 nan 0.000 0.524 612 E N 0.794 121.057 120.200 0.105 0.000 2.110 612 E HA -0.201 4.148 4.350 -0.002 0.000 0.193 612 E C 1.239 177.859 176.600 0.033 0.000 0.988 612 E CA 1.721 58.166 56.400 0.076 0.000 0.804 612 E CB 0.155 29.881 29.700 0.042 0.000 0.745 612 E HN 0.263 nan 8.360 nan 0.000 0.458 613 D N 0.782 121.194 120.400 0.020 0.000 2.097 613 D HA -0.171 4.467 4.640 -0.002 0.000 0.195 613 D C 2.177 178.461 176.300 -0.026 0.000 0.989 613 D CA 1.617 55.613 54.000 -0.006 0.000 0.827 613 D CB -0.355 40.447 40.800 0.003 0.000 0.966 613 D HN 0.508 nan 8.370 nan 0.000 0.456 614 I N -1.562 118.994 120.570 -0.023 0.000 2.286 614 I HA -0.127 4.042 4.170 -0.002 0.000 0.245 614 I C 2.286 178.328 176.117 -0.125 0.000 1.104 614 I CA 0.805 62.050 61.300 -0.092 0.000 1.397 614 I CB -0.560 37.349 38.000 -0.152 0.000 1.072 614 I HN -0.112 nan 8.210 nan 0.000 0.417 615 L N 1.269 122.437 121.223 -0.092 0.000 2.042 615 L HA -0.172 4.167 4.340 -0.002 0.000 0.210 615 L C 2.704 179.607 176.870 0.054 0.000 1.076 615 L CA 2.012 56.870 54.840 0.031 0.000 0.749 615 L CB -1.019 41.178 42.059 0.229 0.000 0.893 615 L HN 0.322 nan 8.230 nan 0.000 0.432 616 T N -0.780 113.704 114.554 -0.117 0.000 2.962 616 T HA -0.136 4.213 4.350 -0.002 0.000 0.270 616 T C 1.594 176.094 174.700 -0.333 0.000 1.088 616 T CA 1.011 62.823 62.100 -0.481 0.000 1.127 616 T CB -0.074 68.609 68.868 -0.308 0.000 0.883 616 T HN 0.325 nan 8.240 nan 0.000 0.493 617 K N 0.090 120.418 120.400 -0.121 0.000 2.404 617 K HA 0.279 4.598 4.320 -0.002 0.000 0.194 617 K C 0.263 176.860 176.600 -0.004 0.000 1.023 617 K CA 0.143 56.397 56.287 -0.055 0.000 1.094 617 K CB 0.154 32.623 32.500 -0.052 0.000 0.841 617 K HN 0.378 nan 8.250 nan 0.000 0.523 618 M N 1.580 121.220 119.600 0.066 0.000 2.537 618 M HA 0.096 4.575 4.480 -0.002 0.000 0.324 618 M C -0.144 176.257 176.300 0.169 0.000 1.187 618 M CA -0.929 54.419 55.300 0.079 0.000 0.993 618 M CB 1.448 34.098 32.600 0.083 0.000 1.666 618 M HN 0.030 nan 8.290 nan 0.000 0.461 619 D N 0.745 121.201 120.400 0.093 0.000 2.478 619 D HA 0.064 4.703 4.640 -0.002 0.000 0.269 619 D C 0.727 177.106 176.300 0.131 0.000 1.232 619 D CA -0.446 53.626 54.000 0.119 0.000 1.059 619 D CB 0.300 41.163 40.800 0.106 0.000 1.104 619 D HN 0.557 nan 8.370 nan 0.000 0.566 620 F N 0.141 120.083 119.950 -0.013 0.000 2.043 620 F HA -0.213 4.313 4.527 -0.002 0.000 0.297 620 F C 2.061 177.857 175.800 -0.006 0.000 1.118 620 F CA 1.614 59.583 58.000 -0.052 0.000 1.202 620 F CB -0.464 38.501 39.000 -0.057 0.000 0.965 620 F HN 0.311 nan 8.300 nan 0.000 0.482 621 I N -0.486 120.010 120.570 -0.124 0.000 2.163 621 I HA -0.365 3.804 4.170 -0.002 0.000 0.243 621 I C 2.392 178.380 176.117 -0.215 0.000 1.085 621 I CA 1.876 63.030 61.300 -0.243 0.000 1.347 621 I CB -0.804 37.192 38.000 -0.006 0.000 1.044 621 I HN 0.199 nan 8.210 nan 0.000 0.408 622 H N -0.119 118.885 119.070 -0.110 0.000 2.389 622 H HA -0.054 4.501 4.556 -0.002 0.000 0.299 622 H C 2.288 177.585 175.328 -0.052 0.000 1.081 622 H CA 1.279 57.294 56.048 -0.055 0.000 1.345 622 H CB -0.167 29.588 29.762 -0.012 0.000 1.393 622 H HN 0.239 nan 8.280 nan 0.000 0.520 623 M N -0.333 119.271 119.600 0.006 0.000 2.086 623 M HA -0.155 4.324 4.480 -0.002 0.000 0.261 623 M C 2.606 178.838 176.300 -0.115 0.000 1.067 623 M CA 1.527 56.797 55.300 -0.050 0.000 1.116 623 M CB -0.241 32.266 32.600 -0.155 0.000 1.348 623 M HN 0.396 nan 8.290 nan 0.000 0.407 624 A N -0.078 122.561 122.820 -0.301 0.000 1.902 624 A HA -0.183 4.136 4.320 -0.002 0.000 0.217 624 A C 2.057 179.540 177.584 -0.168 0.000 1.181 624 A CA 1.330 53.182 52.037 -0.309 0.000 0.623 624 A CB -0.544 18.112 19.000 -0.573 0.000 0.818 624 A HN 0.441 nan 8.150 nan 0.000 0.443 625 Q N -1.294 118.412 119.800 -0.158 0.000 2.084 625 Q HA -0.128 4.211 4.340 -0.002 0.000 0.202 625 Q C 1.875 177.850 176.000 -0.042 0.000 0.978 625 Q CA 1.502 57.239 55.803 -0.110 0.000 0.844 625 Q CB -0.774 27.876 28.738 -0.147 0.000 0.898 625 Q HN 0.741 nan 8.270 nan 0.000 0.426 626 F N 0.899 120.781 119.950 -0.113 0.000 2.102 626 F HA -0.146 4.379 4.527 -0.002 0.000 0.298 626 F C 1.918 177.675 175.800 -0.071 0.000 1.105 626 F CA 1.131 59.070 58.000 -0.100 0.000 1.239 626 F CB -0.116 38.826 39.000 -0.097 0.000 0.991 626 F HN -0.018 nan 8.300 nan 0.000 0.474 627 L N -0.247 121.031 121.223 0.092 0.000 2.156 627 L HA -0.146 4.193 4.340 -0.002 0.000 0.208 627 L C 2.385 179.321 176.870 0.109 0.000 1.095 627 L CA 1.605 56.516 54.840 0.119 0.000 0.770 627 L CB -1.027 41.054 42.059 0.037 0.000 0.914 627 L HN 0.309 nan 8.230 nan 0.000 0.439 628 T N -3.133 111.422 114.554 0.002 0.000 3.088 628 T HA -0.070 4.278 4.350 -0.002 0.000 0.259 628 T C 1.101 175.789 174.700 -0.020 0.000 1.122 628 T CA 0.086 62.186 62.100 0.000 0.000 1.095 628 T CB 0.010 68.849 68.868 -0.050 0.000 0.930 628 T HN 0.149 nan 8.240 nan 0.000 0.508 629 R N 0.855 121.299 120.500 -0.094 0.000 2.721 629 R HA 0.459 4.797 4.340 -0.002 0.000 0.272 629 R C -0.986 175.156 176.300 -0.263 0.000 1.721 629 R CA -0.523 55.500 56.100 -0.128 0.000 1.325 629 R CB 0.368 30.599 30.300 -0.114 0.000 1.271 629 R HN 0.293 nan 8.270 nan 0.000 0.556 630 L N 3.563 124.644 121.223 -0.236 0.000 2.473 630 L HA 0.308 4.646 4.340 -0.002 0.000 0.268 630 L C -1.664 175.011 176.870 -0.325 0.000 1.215 630 L CA -1.767 52.832 54.840 -0.401 0.000 0.823 630 L CB 0.296 42.226 42.059 -0.214 0.000 1.099 630 L HN 0.356 nan 8.230 nan 0.000 0.483 631 P HA -0.029 nan 4.420 nan 0.000 0.262 631 P C 0.443 177.710 177.300 -0.055 0.000 1.182 631 P CA 0.126 63.131 63.100 -0.158 0.000 0.761 631 P CB 0.646 32.314 31.700 -0.054 0.000 0.795 632 E N 1.051 121.234 120.200 -0.028 0.000 2.153 632 E HA -0.137 4.212 4.350 -0.002 0.000 0.194 632 E C 1.429 178.048 176.600 0.031 0.000 0.988 632 E CA 1.809 58.212 56.400 0.006 0.000 0.811 632 E CB -0.996 28.713 29.700 0.014 0.000 0.746 632 E HN 0.787 nan 8.360 nan 0.000 0.466 633 D N -0.071 120.354 120.400 0.041 0.000 2.722 633 D HA 0.378 5.017 4.640 -0.002 0.000 0.239 633 D C 0.436 176.784 176.300 0.079 0.000 1.249 633 D CA -0.220 53.813 54.000 0.055 0.000 0.830 633 D CB -0.649 40.184 40.800 0.055 0.000 1.025 633 D HN 0.221 nan 8.370 nan 0.000 0.486 634 L N 1.549 122.823 121.223 0.086 0.000 2.562 634 L HA 0.243 4.581 4.340 -0.002 0.000 0.271 634 L C -1.778 175.148 176.870 0.094 0.000 1.167 634 L CA -1.222 53.697 54.840 0.131 0.000 0.917 634 L CB 1.023 43.160 42.059 0.129 0.000 1.187 634 L HN 0.141 nan 8.230 nan 0.000 0.482 635 P HA 0.072 nan 4.420 nan 0.000 0.276 635 P C -0.032 177.312 177.300 0.073 0.000 1.243 635 P CA -0.252 62.889 63.100 0.069 0.000 0.768 635 P CB 1.597 33.334 31.700 0.063 0.000 0.856 636 A N 3.861 126.727 122.820 0.077 0.000 1.873 636 A HA -0.131 4.188 4.320 -0.002 0.000 0.215 636 A C 2.289 179.980 177.584 0.178 0.000 1.186 636 A CA 2.074 54.185 52.037 0.123 0.000 0.616 636 A CB -1.541 17.488 19.000 0.048 0.000 0.823 636 A HN 0.526 nan 8.150 nan 0.000 0.442 637 E N -0.523 119.743 120.200 0.111 0.000 2.106 637 E HA -0.158 4.191 4.350 -0.002 0.000 0.192 637 E C 1.907 178.599 176.600 0.152 0.000 0.984 637 E CA 1.766 58.246 56.400 0.133 0.000 0.806 637 E CB -0.931 28.818 29.700 0.083 0.000 0.750 637 E HN 0.662 nan 8.360 nan 0.000 0.458 638 E N -0.401 119.855 120.200 0.094 0.000 2.072 638 E HA -0.061 4.288 4.350 -0.002 0.000 0.190 638 E C 2.191 178.808 176.600 0.028 0.000 0.982 638 E CA 1.029 57.458 56.400 0.048 0.000 0.803 638 E CB -0.436 29.265 29.700 0.002 0.000 0.755 638 E HN 0.543 nan 8.360 nan 0.000 0.453 639 L N -0.273 120.968 121.223 0.030 0.000 2.017 639 L HA 0.019 4.357 4.340 -0.002 0.000 0.208 639 L C 2.192 179.047 176.870 -0.025 0.000 1.073 639 L CA 2.063 56.875 54.840 -0.047 0.000 0.745 639 L CB -0.943 41.077 42.059 -0.066 0.000 0.894 639 L HN 0.321 nan 8.230 nan 0.000 0.432 640 F N -0.097 119.876 119.950 0.039 0.000 2.216 640 F HA -0.177 4.349 4.527 -0.002 0.000 0.300 640 F C 2.469 178.437 175.800 0.281 0.000 1.085 640 F CA 1.333 59.436 58.000 0.173 0.000 1.326 640 F CB -1.003 38.099 39.000 0.170 0.000 1.027 640 F HN 0.218 nan 8.300 nan 0.000 0.497 641 A N -1.325 121.671 122.820 0.294 0.000 1.902 641 A HA -0.203 4.116 4.320 -0.002 0.000 0.217 641 A C 2.377 180.023 177.584 0.105 0.000 1.181 641 A CA 1.950 54.099 52.037 0.187 0.000 0.623 641 A CB -1.140 17.929 19.000 0.115 0.000 0.818 641 A HN 0.331 nan 8.150 nan 0.000 0.443 642 S N -0.468 115.257 115.700 0.041 0.000 2.371 642 S HA -0.079 4.390 4.470 -0.002 0.000 0.224 642 S C 1.913 176.505 174.600 -0.014 0.000 1.029 642 S CA 1.231 59.420 58.200 -0.017 0.000 0.978 642 S CB -0.519 62.629 63.200 -0.086 0.000 0.833 642 S HN 0.478 nan 8.310 nan 0.000 0.466 643 I N 1.881 122.430 120.570 -0.035 0.000 2.226 643 I HA -0.166 4.003 4.170 -0.002 0.000 0.245 643 I C 2.845 179.047 176.117 0.142 0.000 1.100 643 I CA 1.105 62.380 61.300 -0.041 0.000 1.374 643 I CB -0.599 37.252 38.000 -0.249 0.000 1.057 643 I HN 0.380 nan 8.210 nan 0.000 0.413 644 A N 0.858 123.832 122.820 0.258 0.000 1.948 644 A HA -0.275 4.043 4.320 -0.002 0.000 0.220 644 A C 2.391 179.990 177.584 0.025 0.000 1.177 644 A CA 2.603 54.707 52.037 0.111 0.000 0.636 644 A CB -1.238 17.777 19.000 0.025 0.000 0.815 644 A HN 0.566 nan 8.150 nan 0.000 0.449 645 T N -2.716 111.857 114.554 0.032 0.000 3.085 645 T HA 0.181 4.530 4.350 -0.002 0.000 0.263 645 T C 0.669 175.384 174.700 0.025 0.000 1.127 645 T CA 0.044 62.154 62.100 0.016 0.000 1.103 645 T CB -0.357 68.520 68.868 0.014 0.000 0.921 645 T HN 0.156 nan 8.240 nan 0.000 0.510 646 I N 3.033 123.621 120.570 0.032 0.000 2.452 646 I HA 0.280 4.449 4.170 -0.002 0.000 0.287 646 I C -0.057 176.090 176.117 0.049 0.000 1.079 646 I CA -0.237 61.088 61.300 0.041 0.000 1.387 646 I CB 0.297 38.310 38.000 0.021 0.000 1.404 646 I HN 0.307 nan 8.210 nan 0.000 0.522 647 Q N 6.789 126.630 119.800 0.068 0.000 2.325 647 Q HA 0.384 4.723 4.340 -0.002 0.000 0.262 647 Q C -0.180 175.883 176.000 0.105 0.000 0.968 647 Q CA -0.589 55.258 55.803 0.073 0.000 0.877 647 Q CB 2.209 30.991 28.738 0.073 0.000 1.253 647 Q HN 0.408 nan 8.270 nan 0.000 0.448 648 M N 2.344 121.960 119.600 0.025 0.000 3.654 648 M HA 0.237 4.716 4.480 -0.002 0.000 0.212 648 M C -0.321 176.009 176.300 0.050 0.000 1.354 648 M CA 0.216 55.414 55.300 -0.170 0.000 1.564 648 M CB -0.715 31.715 32.600 -0.282 0.000 1.056 648 M HN 0.537 nan 8.290 nan 0.000 0.608 649 Q N 0.141 120.152 119.800 0.351 0.000 2.309 649 Q HA 0.547 4.886 4.340 -0.002 0.000 0.273 649 Q C -1.569 174.644 176.000 0.355 0.000 1.040 649 Q CA -0.237 55.797 55.803 0.386 0.000 0.834 649 Q CB 2.428 31.275 28.738 0.182 0.000 1.345 649 Q HN 0.299 nan 8.270 nan 0.000 0.414 650 S N 0.788 116.621 115.700 0.222 0.000 2.575 650 S HA 0.410 4.879 4.470 -0.002 0.000 0.278 650 S C -0.936 173.653 174.600 -0.018 0.000 1.139 650 S CA 0.185 58.393 58.200 0.014 0.000 0.954 650 S CB 1.650 64.723 63.200 -0.210 0.000 1.054 650 S HN 0.718 nan 8.310 nan 0.000 0.483 651 R N 4.149 124.636 120.500 -0.022 0.000 3.333 651 R HA -0.159 4.180 4.340 -0.002 0.000 0.256 651 R C 0.234 176.534 176.300 0.000 0.000 1.010 651 R CA 1.354 57.441 56.100 -0.022 0.000 0.680 651 R CB -3.217 27.053 30.300 -0.049 0.000 1.102 651 R HN 1.060 nan 8.270 nan 0.000 0.440 652 N N -1.596 117.118 118.700 0.023 0.000 2.678 652 N HA -0.213 4.526 4.740 -0.002 0.000 0.249 652 N C -0.610 174.929 175.510 0.048 0.000 1.119 652 N CA 2.024 55.096 53.050 0.036 0.000 0.718 652 N CB -0.446 38.054 38.487 0.021 0.000 1.060 652 N HN 0.761 nan 8.380 nan 0.000 0.552 653 K N 0.859 121.298 120.400 0.064 0.000 2.221 653 K HA 0.369 4.688 4.320 -0.002 0.000 0.258 653 K C 0.342 177.055 176.600 0.188 0.000 0.944 653 K CA -0.551 55.786 56.287 0.084 0.000 0.823 653 K CB 2.036 34.557 32.500 0.035 0.000 1.113 653 K HN -0.006 nan 8.250 nan 0.000 0.431 654 K N 1.079 121.585 120.400 0.177 0.000 2.117 654 K HA 0.079 4.398 4.320 -0.002 0.000 0.240 654 K C 0.957 177.748 176.600 0.318 0.000 1.031 654 K CA -0.627 55.799 56.287 0.231 0.000 0.909 654 K CB 0.637 33.229 32.500 0.152 0.000 1.097 654 K HN 0.653 nan 8.250 nan 0.000 0.492 655 W N 1.317 122.656 121.300 0.064 0.000 2.302 655 W HA -0.313 4.346 4.660 -0.002 0.000 0.320 655 W C 1.426 178.010 176.519 0.107 0.000 1.241 655 W CA 2.555 59.922 57.345 0.036 0.000 1.264 655 W CB -0.365 29.002 29.460 -0.156 0.000 1.154 655 W HN 0.697 nan 8.180 nan 0.000 0.483 656 A N 1.250 124.154 122.820 0.139 0.000 1.933 656 A HA -0.285 4.033 4.320 -0.002 0.000 0.218 656 A C 2.082 179.617 177.584 -0.081 0.000 1.175 656 A CA 2.162 54.209 52.037 0.016 0.000 0.628 656 A CB -1.030 18.053 19.000 0.138 0.000 0.814 656 A HN 0.693 nan 8.150 nan 0.000 0.444 657 Q N -0.642 119.145 119.800 -0.022 0.000 2.137 657 Q HA -0.030 4.309 4.340 -0.002 0.000 0.198 657 Q C 1.869 177.813 176.000 -0.092 0.000 0.960 657 Q CA 1.512 57.291 55.803 -0.041 0.000 0.847 657 Q CB -0.683 28.055 28.738 -0.001 0.000 0.915 657 Q HN 0.324 nan 8.270 nan 0.000 0.448 658 V N 1.677 121.536 119.914 -0.092 0.000 2.287 658 V HA -0.263 3.855 4.120 -0.002 0.000 0.248 658 V C 2.325 178.244 176.094 -0.291 0.000 1.053 658 V CA 1.725 63.927 62.300 -0.163 0.000 1.027 658 V CB -0.613 31.146 31.823 -0.106 0.000 0.646 658 V HN 0.272 nan 8.190 nan 0.000 0.447 659 L N -0.165 120.771 121.223 -0.478 0.000 2.027 659 L HA -0.136 4.203 4.340 -0.002 0.000 0.206 659 L C 2.520 179.188 176.870 -0.336 0.000 1.074 659 L CA 2.516 57.017 54.840 -0.565 0.000 0.745 659 L CB -1.020 40.528 42.059 -0.852 0.000 0.898 659 L HN 0.354 nan 8.230 nan 0.000 0.433 660 T N 0.052 114.462 114.554 -0.240 0.000 2.665 660 T HA -0.240 4.108 4.350 -0.002 0.000 0.268 660 T C 1.902 176.526 174.700 -0.126 0.000 1.035 660 T CA 1.548 63.561 62.100 -0.146 0.000 1.151 660 T CB -0.663 68.150 68.868 -0.092 0.000 0.862 660 T HN 0.536 nan 8.240 nan 0.000 0.438 661 A N 0.944 123.689 122.820 -0.126 0.000 1.940 661 A HA 0.002 4.320 4.320 -0.002 0.000 0.219 661 A C 2.231 179.749 177.584 -0.111 0.000 1.176 661 A CA 1.258 53.233 52.037 -0.104 0.000 0.631 661 A CB -0.774 18.166 19.000 -0.100 0.000 0.814 661 A HN 0.509 nan 8.150 nan 0.000 0.446 662 L N -1.322 119.813 121.223 -0.147 0.000 2.395 662 L HA -0.091 4.248 4.340 -0.002 0.000 0.218 662 L C 2.515 179.311 176.870 -0.124 0.000 1.130 662 L CA 0.759 55.517 54.840 -0.136 0.000 0.826 662 L CB -0.182 41.776 42.059 -0.169 0.000 0.941 662 L HN 0.467 nan 8.230 nan 0.000 0.451 663 Q N 0.032 119.752 119.800 -0.134 0.000 2.391 663 Q HA 0.055 4.394 4.340 -0.002 0.000 0.211 663 Q C 1.145 177.101 176.000 -0.074 0.000 0.908 663 Q CA 0.300 56.038 55.803 -0.109 0.000 0.920 663 Q CB 0.316 28.978 28.738 -0.126 0.000 1.056 663 Q HN 0.433 nan 8.270 nan 0.000 0.523 664 K N 0.000 120.358 120.400 -0.070 0.000 2.780 664 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 664 K CA 0.000 56.257 56.287 -0.051 0.000 0.838 664 K CB 0.000 32.471 32.500 -0.049 0.000 1.064 664 K HN 0.000 nan 8.250 nan 0.000 0.543