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 3fg6_1_G DATA FIRST_RESID 396 DATA SEQUENCE GKVEIWRVEN NGRIQVDQNS YGEFYGGDCY IILYTYPRGQ IIYTWQGANA DATA SEQUENCE TRDELTTSAF LTVQLDRSLG GQAVQIRVSQ GKEPVHLLSL FKDKPLIIYX DATA SEQUENCE XXXXXXXXXX XXXPTRLFQV RRNLASITRI VEVDVDANSL NSNDVFVLKL DATA SEQUENCE PQNSGYIWVG KGASQEEEKG AEYVASVLKC KTLRIQEGEE PEEFWNSLGG DATA SEQUENCE KKDYQTSPLL ETQAEDHPPR LYGCSNKTGR FVIEEIPGEF TQDDLAEDDV DATA SEQUENCE MLLDAWEQIF IWIGKDANEV EKKESLKSAK MYLXXXXXXX XXXTPIVIIK DATA SEQUENCE QGHEPPTFTG WFLGWDSSKW 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 396 G HA2 0.000 nan 3.960 nan 0.000 0.244 396 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 396 G C 0.000 174.810 174.900 -0.150 0.000 0.946 396 G CA 0.000 44.981 45.100 -0.198 0.000 0.502 397 K N 1.189 121.481 120.400 -0.180 0.000 2.382 397 K HA 0.498 4.817 4.320 -0.002 0.000 0.275 397 K C -0.281 176.323 176.600 0.006 0.000 1.009 397 K CA -0.131 56.124 56.287 -0.054 0.000 0.970 397 K CB 0.939 33.411 32.500 -0.047 0.000 0.934 397 K HN 0.140 nan 8.250 nan 0.000 0.479 398 V N 3.851 123.828 119.914 0.105 0.000 2.540 398 V HA 0.321 4.440 4.120 -0.002 0.000 0.302 398 V C -0.879 175.298 176.094 0.138 0.000 1.035 398 V CA -0.782 61.622 62.300 0.173 0.000 0.873 398 V CB 1.625 33.572 31.823 0.207 0.000 0.992 398 V HN 0.846 nan 8.190 nan 0.000 0.428 399 E N 4.223 124.434 120.200 0.019 0.000 2.234 399 E HA 0.687 5.036 4.350 -0.002 0.000 0.266 399 E C -1.390 174.946 176.600 -0.440 0.000 0.877 399 E CA -0.548 55.705 56.400 -0.245 0.000 0.758 399 E CB 2.828 32.264 29.700 -0.439 0.000 1.170 399 E HN 0.573 nan 8.360 nan 0.000 0.415 400 I N 2.216 122.422 120.570 -0.607 0.000 2.509 400 I HA 0.455 4.623 4.170 -0.002 0.000 0.293 400 I C -0.824 175.034 176.117 -0.431 0.000 1.020 400 I CA -0.793 60.245 61.300 -0.438 0.000 1.088 400 I CB 1.435 39.077 38.000 -0.596 0.000 1.267 400 I HN 0.315 nan 8.210 nan 0.000 0.430 401 W N 5.007 126.422 121.300 0.193 0.000 2.785 401 W HA 0.467 5.126 4.660 -0.002 0.000 0.333 401 W C -0.183 176.466 176.519 0.216 0.000 1.062 401 W CA -0.738 56.718 57.345 0.185 0.000 1.233 401 W CB 2.095 31.633 29.460 0.130 0.000 1.413 401 W HN 0.366 nan 8.180 nan 0.000 0.489 402 R N 1.895 122.595 120.500 0.333 0.000 2.308 402 R HA 0.412 4.750 4.340 -0.002 0.000 0.305 402 R C -0.770 175.547 176.300 0.028 0.000 1.053 402 R CA -0.293 55.791 56.100 -0.027 0.000 0.957 402 R CB 1.245 31.553 30.300 0.014 0.000 1.022 402 R HN 0.280 nan 8.270 nan 0.000 0.461 403 V N 4.739 124.610 119.914 -0.071 0.000 2.470 403 V HA 0.125 4.243 4.120 -0.002 0.000 0.276 403 V C 0.216 176.311 176.094 0.002 0.000 1.040 403 V CA 0.465 62.771 62.300 0.011 0.000 1.008 403 V CB 0.913 32.754 31.823 0.029 0.000 0.990 403 V HN 0.772 nan 8.190 nan 0.000 0.477 404 E N 4.686 124.905 120.200 0.031 0.000 2.281 404 E HA 0.345 4.693 4.350 -0.002 0.000 0.266 404 E C 0.064 176.683 176.600 0.031 0.000 0.893 404 E CA -0.207 56.209 56.400 0.026 0.000 0.798 404 E CB 1.252 30.972 29.700 0.033 0.000 1.245 404 E HN 0.903 nan 8.360 nan 0.000 0.410 405 N N 3.056 121.770 118.700 0.022 0.000 2.639 405 N HA -0.283 4.456 4.740 -0.002 0.000 0.188 405 N C 0.023 175.552 175.510 0.032 0.000 0.541 405 N CA 1.566 54.629 53.050 0.021 0.000 1.646 405 N CB -0.725 37.774 38.487 0.019 0.000 1.456 405 N HN 0.487 nan 8.380 nan 0.000 0.391 406 N N 1.266 119.994 118.700 0.046 0.000 2.646 406 N HA 0.420 5.159 4.740 -0.002 0.000 0.303 406 N C -0.876 174.701 175.510 0.111 0.000 1.921 406 N CA 0.518 53.620 53.050 0.087 0.000 0.872 406 N CB 1.243 39.770 38.487 0.067 0.000 1.327 406 N HN 0.515 nan 8.380 nan 0.000 0.492 407 G N 0.196 109.038 108.800 0.071 0.000 2.548 407 G HA2 0.441 4.399 3.960 -0.002 0.000 0.301 407 G HA3 0.441 4.399 3.960 -0.002 0.000 0.301 407 G C -1.505 173.403 174.900 0.013 0.000 1.349 407 G CA -0.660 44.457 45.100 0.028 0.000 0.792 407 G HN 0.088 nan 8.290 nan 0.000 0.481 408 R N -0.452 120.023 120.500 -0.042 0.000 2.445 408 R HA 0.645 4.984 4.340 -0.002 0.000 0.308 408 R C -0.480 175.892 176.300 0.120 0.000 0.961 408 R CA -0.504 55.587 56.100 -0.014 0.000 0.862 408 R CB 1.917 32.000 30.300 -0.361 0.000 1.144 408 R HN 0.339 nan 8.270 nan 0.000 0.447 409 I N 3.014 123.743 120.570 0.264 0.000 2.406 409 I HA 0.182 4.351 4.170 -0.002 0.000 0.290 409 I C 0.018 176.403 176.117 0.447 0.000 0.999 409 I CA -0.852 60.625 61.300 0.295 0.000 1.124 409 I CB 1.998 40.103 38.000 0.175 0.000 1.289 409 I HN 0.461 nan 8.210 nan 0.000 0.441 410 Q N 3.730 123.797 119.800 0.445 0.000 2.263 410 Q HA 0.084 4.422 4.340 -0.002 0.000 0.289 410 Q C -0.344 175.738 176.000 0.136 0.000 1.061 410 Q CA 0.141 56.068 55.803 0.208 0.000 0.927 410 Q CB 1.304 30.140 28.738 0.162 0.000 1.154 410 Q HN 0.409 nan 8.270 nan 0.000 0.378 411 V N 3.707 123.674 119.914 0.087 0.000 2.649 411 V HA -0.001 4.117 4.120 -0.002 0.000 0.292 411 V C 0.203 176.394 176.094 0.162 0.000 1.055 411 V CA -0.319 62.072 62.300 0.150 0.000 1.023 411 V CB 1.563 33.480 31.823 0.155 0.000 0.992 411 V HN 0.817 nan 8.190 nan 0.000 0.480 412 D N 3.989 124.466 120.400 0.128 0.000 2.531 412 D HA -0.088 4.551 4.640 -0.002 0.000 0.239 412 D C 0.894 177.223 176.300 0.048 0.000 1.144 412 D CA 0.260 54.303 54.000 0.070 0.000 0.869 412 D CB 1.390 42.221 40.800 0.051 0.000 1.160 412 D HN 0.745 nan 8.370 nan 0.000 0.484 413 Q N 3.933 123.663 119.800 -0.116 0.000 2.112 413 Q HA -0.227 4.111 4.340 -0.002 0.000 0.206 413 Q C 1.204 176.990 176.000 -0.358 0.000 0.987 413 Q CA 1.966 57.502 55.803 -0.445 0.000 0.858 413 Q CB -0.184 28.339 28.738 -0.359 0.000 0.905 413 Q HN 0.509 nan 8.270 nan 0.000 0.420 414 N N -0.829 117.779 118.700 -0.154 0.000 2.289 414 N HA -0.042 4.696 4.740 -0.002 0.000 0.184 414 N C 0.748 176.239 175.510 -0.032 0.000 1.016 414 N CA 1.239 54.237 53.050 -0.087 0.000 0.872 414 N CB -0.051 38.400 38.487 -0.060 0.000 0.973 414 N HN 0.117 nan 8.380 nan 0.000 0.433 415 S N -0.582 115.121 115.700 0.005 0.000 2.671 415 S HA 0.117 4.585 4.470 -0.002 0.000 0.220 415 S C -0.222 174.362 174.600 -0.027 0.000 0.951 415 S CA -0.376 57.818 58.200 -0.011 0.000 0.932 415 S CB -0.314 62.884 63.200 -0.003 0.000 0.777 415 S HN 0.334 nan 8.310 nan 0.000 0.508 416 Y N 1.517 121.705 120.300 -0.187 0.000 2.605 416 Y HA 0.271 4.820 4.550 -0.002 0.000 0.336 416 Y C 1.662 177.396 175.900 -0.277 0.000 1.111 416 Y CA 0.217 58.202 58.100 -0.191 0.000 1.422 416 Y CB 0.312 38.756 38.460 -0.026 0.000 1.193 416 Y HN 0.389 nan 8.280 nan 0.000 0.526 417 G N 2.914 111.367 108.800 -0.578 0.000 2.238 417 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.217 417 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.217 417 G C -0.199 174.152 174.900 -0.915 0.000 0.996 417 G CA -0.510 44.040 45.100 -0.916 0.000 0.632 417 G HN 0.584 nan 8.290 nan 0.000 0.503 418 E N 0.414 120.090 120.200 -0.873 0.000 2.089 418 E HA 0.584 4.932 4.350 -0.002 0.000 0.284 418 E C -0.786 175.155 176.600 -1.098 0.000 1.023 418 E CA -0.360 55.570 56.400 -0.783 0.000 0.819 418 E CB 0.491 29.945 29.700 -0.410 0.000 1.076 418 E HN 0.285 nan 8.360 nan 0.000 0.396 419 F N 1.668 121.147 119.950 -0.785 0.000 2.546 419 F HA 0.372 4.897 4.527 -0.002 0.000 0.320 419 F C -0.372 175.205 175.800 -0.373 0.000 1.076 419 F CA -1.043 56.481 58.000 -0.794 0.000 0.928 419 F CB 1.006 39.241 39.000 -1.275 0.000 1.189 419 F HN 0.337 nan 8.300 nan 0.000 0.465 420 Y N 0.585 121.165 120.300 0.466 0.000 2.316 420 Y HA 0.341 4.890 4.550 -0.003 0.000 0.331 420 Y C 1.339 177.539 175.900 0.500 0.000 1.083 420 Y CA -0.191 58.193 58.100 0.474 0.000 1.206 420 Y CB 1.347 40.069 38.460 0.438 0.000 1.195 420 Y HN 0.803 nan 8.280 nan 0.000 0.497 421 G N 1.787 110.893 108.800 0.510 0.000 2.448 421 G HA2 -0.186 3.772 3.960 -0.002 0.000 0.219 421 G HA3 -0.186 3.772 3.960 -0.002 0.000 0.219 421 G C 1.476 176.560 174.900 0.306 0.000 1.127 421 G CA 0.780 46.111 45.100 0.385 0.000 0.766 421 G HN 0.894 nan 8.290 nan 0.000 0.552 422 G N -0.645 108.333 108.800 0.297 0.000 3.383 422 G HA2 0.395 4.354 3.960 -0.002 0.000 0.251 422 G HA3 0.395 4.354 3.960 -0.002 0.000 0.251 422 G C -0.540 174.474 174.900 0.191 0.000 1.203 422 G CA -0.197 45.013 45.100 0.183 0.000 0.852 422 G HN 0.209 nan 8.290 nan 0.000 0.531 423 D N -1.031 119.559 120.400 0.316 0.000 2.523 423 D HA 0.527 5.166 4.640 -0.002 0.000 0.236 423 D C -0.694 175.807 176.300 0.334 0.000 1.094 423 D CA -0.312 53.843 54.000 0.258 0.000 0.942 423 D CB 1.979 42.921 40.800 0.237 0.000 1.447 423 D HN -0.062 nan 8.370 nan 0.000 0.479 424 C N 1.154 120.546 119.300 0.153 0.000 2.435 424 C HA 0.645 5.104 4.460 -0.002 0.000 0.333 424 C C -0.836 174.233 174.990 0.131 0.000 1.202 424 C CA -0.611 58.562 59.018 0.258 0.000 1.830 424 C CB -0.090 27.744 27.740 0.158 0.000 2.326 424 C HN 0.432 nan 8.230 nan 0.000 0.507 425 Y N 1.141 121.710 120.300 0.448 0.000 2.499 425 Y HA 0.662 5.211 4.550 -0.003 0.000 0.347 425 Y C 0.103 176.232 175.900 0.382 0.000 0.987 425 Y CA -0.899 57.456 58.100 0.426 0.000 1.044 425 Y CB 0.999 39.761 38.460 0.504 0.000 1.245 425 Y HN 0.429 nan 8.280 nan 0.000 0.461 426 I N 4.660 125.539 120.570 0.514 0.000 2.354 426 I HA 0.376 4.544 4.170 -0.002 0.000 0.286 426 I C -0.900 175.515 176.117 0.497 0.000 1.007 426 I CA -0.355 61.218 61.300 0.455 0.000 1.167 426 I CB 0.745 38.966 38.000 0.368 0.000 1.320 426 I HN 0.403 nan 8.210 nan 0.000 0.458 427 I N 7.094 127.916 120.570 0.420 0.000 2.321 427 I HA 0.266 4.435 4.170 -0.002 0.000 0.291 427 I C -0.562 175.771 176.117 0.360 0.000 0.998 427 I CA -0.617 60.886 61.300 0.340 0.000 1.227 427 I CB 1.534 39.720 38.000 0.310 0.000 1.368 427 I HN 0.368 nan 8.210 nan 0.000 0.466 428 L N 8.550 129.972 121.223 0.331 0.000 2.287 428 L HA 0.419 4.757 4.340 -0.002 0.000 0.287 428 L C -1.342 175.713 176.870 0.309 0.000 1.022 428 L CA -0.369 54.667 54.840 0.326 0.000 0.814 428 L CB 0.792 43.104 42.059 0.422 0.000 1.217 428 L HN 0.423 nan 8.230 nan 0.000 0.420 429 Y N 3.936 124.350 120.300 0.189 0.000 2.331 429 Y HA 0.614 5.163 4.550 -0.003 0.000 0.338 429 Y C -0.275 175.752 175.900 0.212 0.000 0.976 429 Y CA -0.589 57.643 58.100 0.220 0.000 1.137 429 Y CB 1.275 39.930 38.460 0.325 0.000 1.172 429 Y HN 0.738 nan 8.280 nan 0.000 0.478 430 T N 4.444 118.830 114.554 -0.280 0.000 2.786 430 T HA 0.534 4.882 4.350 -0.002 0.000 0.283 430 T C -1.099 173.393 174.700 -0.348 0.000 0.992 430 T CA -0.618 61.322 62.100 -0.266 0.000 0.954 430 T CB 0.183 68.963 68.868 -0.148 0.000 0.934 430 T HN 0.556 nan 8.240 nan 0.000 0.440 431 Y N 0.761 120.874 120.300 -0.313 0.000 2.446 431 Y HA 0.602 5.151 4.550 -0.003 0.000 0.338 431 Y C -2.130 173.717 175.900 -0.089 0.000 1.055 431 Y CA -3.341 54.646 58.100 -0.188 0.000 1.101 431 Y CB 0.681 39.100 38.460 -0.068 0.000 1.221 431 Y HN 0.291 nan 8.280 nan 0.000 0.460 432 P HA -0.213 nan 4.420 nan 0.000 0.219 432 P C -0.103 177.140 177.300 -0.095 0.000 1.144 432 P CA 1.539 64.609 63.100 -0.050 0.000 0.806 432 P CB 0.129 31.832 31.700 0.006 0.000 0.771 433 R N -0.967 119.468 120.500 -0.108 0.000 2.738 433 R HA 0.650 4.988 4.340 -0.002 0.000 0.280 433 R C 0.017 176.147 176.300 -0.282 0.000 1.456 433 R CA -0.198 55.837 56.100 -0.108 0.000 1.612 433 R CB -0.096 30.223 30.300 0.032 0.000 1.286 433 R HN 0.071 nan 8.270 nan 0.000 0.660 434 G N 1.157 109.599 108.800 -0.597 0.000 2.340 434 G HA2 0.025 3.984 3.960 -0.002 0.000 0.527 434 G HA3 0.025 3.984 3.960 -0.002 0.000 0.527 434 G C -1.929 172.314 174.900 -1.095 0.000 1.381 434 G CA -0.985 43.674 45.100 -0.736 0.000 1.001 434 G HN 0.248 nan 8.290 nan 0.000 0.626 435 Q N -0.762 118.751 119.800 -0.479 0.000 2.379 435 Q HA 0.708 5.046 4.340 -0.002 0.000 0.278 435 Q C -1.064 174.982 176.000 0.078 0.000 1.068 435 Q CA -0.823 54.869 55.803 -0.184 0.000 0.816 435 Q CB 3.035 31.705 28.738 -0.113 0.000 1.387 435 Q HN 0.641 nan 8.270 nan 0.000 0.413 436 I N 2.122 122.802 120.570 0.183 0.000 2.466 436 I HA 0.446 4.614 4.170 -0.002 0.000 0.289 436 I C -0.632 175.461 176.117 -0.041 0.000 1.026 436 I CA -0.726 60.591 61.300 0.028 0.000 1.078 436 I CB 1.844 39.822 38.000 -0.037 0.000 1.249 436 I HN 0.462 nan 8.210 nan 0.000 0.429 437 I N 6.433 126.933 120.570 -0.117 0.000 2.328 437 I HA 0.271 4.440 4.170 -0.002 0.000 0.287 437 I C -1.025 175.030 176.117 -0.103 0.000 1.012 437 I CA -0.578 60.707 61.300 -0.026 0.000 1.195 437 I CB 0.572 38.593 38.000 0.035 0.000 1.350 437 I HN 0.377 nan 8.210 nan 0.000 0.464 438 Y N 4.061 124.465 120.300 0.173 0.000 2.350 438 Y HA 0.259 4.807 4.550 -0.003 0.000 0.340 438 Y C 0.732 176.755 175.900 0.205 0.000 1.006 438 Y CA -0.602 57.598 58.100 0.167 0.000 1.166 438 Y CB 1.048 39.606 38.460 0.164 0.000 1.168 438 Y HN 0.402 nan 8.280 nan 0.000 0.502 439 T N 3.798 118.538 114.554 0.311 0.000 2.891 439 T HA 0.031 4.380 4.350 -0.002 0.000 0.315 439 T C -0.766 174.106 174.700 0.287 0.000 1.054 439 T CA -0.570 61.695 62.100 0.275 0.000 0.958 439 T CB -0.307 68.663 68.868 0.171 0.000 1.008 439 T HN 0.569 nan 8.240 nan 0.000 0.521 440 W N 4.044 125.444 121.300 0.166 0.000 2.388 440 W HA 0.298 4.957 4.660 -0.002 0.000 0.308 440 W C -0.141 176.447 176.519 0.115 0.000 1.263 440 W CA -0.484 56.905 57.345 0.074 0.000 1.286 440 W CB 0.473 29.891 29.460 -0.069 0.000 1.294 440 W HN 0.532 nan 8.180 nan 0.000 0.493 441 Q N 4.682 124.256 119.800 -0.378 0.000 2.333 441 Q HA 0.392 4.731 4.340 -0.002 0.000 0.265 441 Q C 0.456 176.045 176.000 -0.686 0.000 0.989 441 Q CA -0.740 54.880 55.803 -0.306 0.000 0.842 441 Q CB 1.738 30.369 28.738 -0.177 0.000 1.262 441 Q HN 0.660 nan 8.270 nan 0.000 0.451 442 G N 0.963 109.527 108.800 -0.393 0.000 2.441 442 G HA2 0.261 4.219 3.960 -0.002 0.000 0.243 442 G HA3 0.261 4.219 3.960 -0.002 0.000 0.243 442 G C 0.854 175.620 174.900 -0.222 0.000 1.281 442 G CA 0.046 44.941 45.100 -0.341 0.000 0.854 442 G HN 0.779 nan 8.290 nan 0.000 0.560 443 A N 2.334 125.029 122.820 -0.207 0.000 2.076 443 A HA -0.102 4.217 4.320 -0.002 0.000 0.220 443 A C 1.998 179.520 177.584 -0.104 0.000 1.160 443 A CA 1.340 53.289 52.037 -0.148 0.000 0.653 443 A CB -0.089 18.837 19.000 -0.124 0.000 0.801 443 A HN 0.558 nan 8.150 nan 0.000 0.455 444 N N -0.402 118.267 118.700 -0.051 0.000 2.236 444 N HA 0.245 4.983 4.740 -0.002 0.000 0.196 444 N C 0.287 175.793 175.510 -0.008 0.000 1.114 444 N CA 0.638 53.666 53.050 -0.037 0.000 0.859 444 N CB 0.142 38.624 38.487 -0.008 0.000 0.982 444 N HN 0.419 nan 8.380 nan 0.000 0.493 445 A N 1.158 123.978 122.820 -0.001 0.000 2.511 445 A HA 0.237 4.556 4.320 -0.002 0.000 0.242 445 A C 0.950 178.532 177.584 -0.004 0.000 1.069 445 A CA -0.194 51.853 52.037 0.017 0.000 0.763 445 A CB -0.106 18.907 19.000 0.022 0.000 1.001 445 A HN 0.284 nan 8.150 nan 0.000 0.498 446 T N 0.691 115.247 114.554 0.004 0.000 2.900 446 T HA 0.215 4.563 4.350 -0.002 0.000 0.307 446 T C 1.090 175.791 174.700 0.002 0.000 1.065 446 T CA -0.246 61.852 62.100 -0.002 0.000 1.105 446 T CB 0.508 69.376 68.868 -0.000 0.000 0.979 446 T HN 0.656 nan 8.240 nan 0.000 0.544 447 R N 0.793 121.293 120.500 0.000 0.000 2.200 447 R HA -0.109 4.229 4.340 -0.002 0.000 0.234 447 R C 1.997 178.302 176.300 0.008 0.000 1.127 447 R CA 1.628 57.731 56.100 0.005 0.000 0.989 447 R CB -0.476 29.828 30.300 0.006 0.000 0.869 447 R HN 0.899 nan 8.270 nan 0.000 0.459 448 D N 0.980 121.382 120.400 0.005 0.000 2.117 448 D HA -0.179 4.459 4.640 -0.002 0.000 0.197 448 D C 1.492 177.800 176.300 0.013 0.000 0.987 448 D CA 1.343 55.345 54.000 0.003 0.000 0.829 448 D CB 0.174 40.972 40.800 -0.002 0.000 0.961 448 D HN 0.240 nan 8.370 nan 0.000 0.460 449 E N -0.420 119.791 120.200 0.019 0.000 2.106 449 E HA -0.074 4.274 4.350 -0.002 0.000 0.192 449 E C 2.287 178.914 176.600 0.045 0.000 0.984 449 E CA 0.552 56.972 56.400 0.034 0.000 0.806 449 E CB -0.027 29.695 29.700 0.035 0.000 0.750 449 E HN 0.385 nan 8.360 nan 0.000 0.458 450 L N 0.487 121.730 121.223 0.033 0.000 2.083 450 L HA -0.181 4.158 4.340 -0.002 0.000 0.209 450 L C 2.387 179.287 176.870 0.050 0.000 1.083 450 L CA 1.155 56.015 54.840 0.034 0.000 0.752 450 L CB -0.580 41.488 42.059 0.015 0.000 0.899 450 L HN 0.173 nan 8.230 nan 0.000 0.433 451 T N -1.391 113.190 114.554 0.046 0.000 2.851 451 T HA -0.115 4.233 4.350 -0.002 0.000 0.262 451 T C 1.936 176.697 174.700 0.103 0.000 1.043 451 T CA 1.685 63.819 62.100 0.057 0.000 1.140 451 T CB -0.155 68.727 68.868 0.024 0.000 0.872 451 T HN 0.343 nan 8.240 nan 0.000 0.446 452 T N 2.329 116.939 114.554 0.093 0.000 2.777 452 T HA -0.127 4.221 4.350 -0.002 0.000 0.266 452 T C 2.499 177.319 174.700 0.199 0.000 1.040 452 T CA 1.531 63.725 62.100 0.158 0.000 1.141 452 T CB -0.495 68.433 68.868 0.100 0.000 0.868 452 T HN 0.589 nan 8.240 nan 0.000 0.444 453 S N 2.351 118.130 115.700 0.131 0.000 2.359 453 S HA -0.065 4.403 4.470 -0.002 0.000 0.224 453 S C 2.444 177.110 174.600 0.111 0.000 1.035 453 S CA 1.063 59.335 58.200 0.120 0.000 1.018 453 S CB -0.759 62.508 63.200 0.112 0.000 0.876 453 S HN 0.512 nan 8.310 nan 0.000 0.448 454 A N 1.154 124.042 122.820 0.113 0.000 1.898 454 A HA 0.089 4.408 4.320 -0.002 0.000 0.216 454 A C 2.009 179.657 177.584 0.107 0.000 1.181 454 A CA 1.427 53.522 52.037 0.096 0.000 0.620 454 A CB -1.117 17.936 19.000 0.088 0.000 0.819 454 A HN 0.657 nan 8.150 nan 0.000 0.442 455 F N 0.472 120.429 119.950 0.012 0.000 2.171 455 F HA -0.094 4.431 4.527 -0.002 0.000 0.300 455 F C 1.710 177.508 175.800 -0.004 0.000 1.090 455 F CA 1.604 59.605 58.000 0.002 0.000 1.293 455 F CB -0.182 38.818 39.000 -0.001 0.000 1.013 455 F HN 0.127 nan 8.300 nan 0.000 0.486 456 L N -0.044 121.078 121.223 -0.168 0.000 2.240 456 L HA -0.099 4.239 4.340 -0.002 0.000 0.211 456 L C 2.551 179.292 176.870 -0.216 0.000 1.106 456 L CA 1.377 56.047 54.840 -0.284 0.000 0.793 456 L CB -0.959 41.060 42.059 -0.065 0.000 0.927 456 L HN 0.327 nan 8.230 nan 0.000 0.446 457 T N -3.711 110.782 114.554 -0.101 0.000 2.904 457 T HA -0.082 4.267 4.350 -0.002 0.000 0.267 457 T C 1.811 176.450 174.700 -0.101 0.000 1.059 457 T CA 0.781 62.844 62.100 -0.061 0.000 1.137 457 T CB -0.496 68.380 68.868 0.014 0.000 0.879 457 T HN 0.044 nan 8.240 nan 0.000 0.467 458 V N 1.487 121.320 119.914 -0.136 0.000 2.295 458 V HA -0.153 3.966 4.120 -0.002 0.000 0.246 458 V C 3.018 178.987 176.094 -0.208 0.000 1.049 458 V CA 1.814 64.029 62.300 -0.142 0.000 1.024 458 V CB -0.866 30.888 31.823 -0.114 0.000 0.648 458 V HN 0.355 nan 8.190 nan 0.000 0.447 459 Q N -0.608 118.977 119.800 -0.359 0.000 2.061 459 Q HA -0.210 4.128 4.340 -0.002 0.000 0.204 459 Q C 2.035 177.896 176.000 -0.231 0.000 0.984 459 Q CA 1.820 57.412 55.803 -0.352 0.000 0.846 459 Q CB -0.743 27.679 28.738 -0.527 0.000 0.902 459 Q HN 0.541 nan 8.270 nan 0.000 0.421 460 L N 0.425 121.519 121.223 -0.216 0.000 2.017 460 L HA -0.177 4.161 4.340 -0.002 0.000 0.208 460 L C 1.772 178.574 176.870 -0.114 0.000 1.073 460 L CA 2.342 57.078 54.840 -0.173 0.000 0.745 460 L CB -0.825 41.136 42.059 -0.162 0.000 0.894 460 L HN 0.268 nan 8.230 nan 0.000 0.432 461 D N -0.829 119.514 120.400 -0.094 0.000 2.117 461 D HA -0.215 4.423 4.640 -0.002 0.000 0.197 461 D C 2.276 178.536 176.300 -0.067 0.000 0.987 461 D CA 1.412 55.372 54.000 -0.066 0.000 0.829 461 D CB -0.002 40.766 40.800 -0.053 0.000 0.961 461 D HN 0.267 nan 8.370 nan 0.000 0.460 462 R N -0.346 120.105 120.500 -0.081 0.000 2.115 462 R HA -0.048 4.290 4.340 -0.002 0.000 0.230 462 R C 2.397 178.657 176.300 -0.066 0.000 1.111 462 R CA 1.348 57.407 56.100 -0.069 0.000 0.976 462 R CB -0.211 30.043 30.300 -0.076 0.000 0.870 462 R HN 0.271 nan 8.270 nan 0.000 0.445 463 S N 0.018 115.670 115.700 -0.080 0.000 2.522 463 S HA 0.028 4.496 4.470 -0.002 0.000 0.227 463 S C 1.655 176.221 174.600 -0.057 0.000 0.986 463 S CA 0.511 58.669 58.200 -0.071 0.000 0.929 463 S CB 0.035 63.181 63.200 -0.090 0.000 0.769 463 S HN 0.227 nan 8.310 nan 0.000 0.529 464 L N 0.480 121.669 121.223 -0.056 0.000 2.607 464 L HA 0.420 4.758 4.340 -0.002 0.000 0.228 464 L C 1.842 178.684 176.870 -0.046 0.000 1.123 464 L CA 0.430 55.241 54.840 -0.048 0.000 0.890 464 L CB 0.027 42.058 42.059 -0.046 0.000 1.103 464 L HN 0.590 nan 8.230 nan 0.000 0.468 465 G N -0.870 107.904 108.800 -0.044 0.000 2.231 465 G HA2 -0.160 3.799 3.960 -0.002 0.000 0.206 465 G HA3 -0.160 3.799 3.960 -0.002 0.000 0.206 465 G C 0.889 175.768 174.900 -0.036 0.000 0.996 465 G CA -0.299 44.779 45.100 -0.038 0.000 0.645 465 G HN 0.506 nan 8.290 nan 0.000 0.498 466 G N -0.632 108.144 108.800 -0.040 0.000 2.141 466 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.242 466 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.242 466 G C 0.698 175.579 174.900 -0.032 0.000 0.982 466 G CA 1.215 46.294 45.100 -0.035 0.000 0.662 466 G HN 1.095 nan 8.290 nan 0.000 0.527 467 Q N 0.031 119.808 119.800 -0.039 0.000 2.424 467 Q HA 0.622 4.960 4.340 -0.002 0.000 0.204 467 Q C 1.751 177.728 176.000 -0.038 0.000 0.933 467 Q CA 1.162 56.941 55.803 -0.039 0.000 0.929 467 Q CB 0.087 28.794 28.738 -0.052 0.000 1.037 467 Q HN 1.073 nan 8.270 nan 0.000 0.511 468 A N -0.122 122.674 122.820 -0.040 0.000 2.425 468 A HA 0.375 4.693 4.320 -0.002 0.000 0.249 468 A C -0.337 177.232 177.584 -0.024 0.000 1.084 468 A CA -0.446 51.570 52.037 -0.034 0.000 0.781 468 A CB 0.479 19.460 19.000 -0.031 0.000 1.019 468 A HN 0.094 nan 8.150 nan 0.000 0.490 469 V N 2.910 122.813 119.914 -0.018 0.000 2.614 469 V HA 0.188 4.306 4.120 -0.002 0.000 0.291 469 V C 0.307 176.365 176.094 -0.060 0.000 1.049 469 V CA 0.118 62.400 62.300 -0.030 0.000 1.038 469 V CB 0.761 32.567 31.823 -0.028 0.000 0.980 469 V HN 0.951 nan 8.190 nan 0.000 0.481 470 Q N 4.082 123.854 119.800 -0.046 0.000 2.331 470 Q HA 0.678 5.017 4.340 -0.002 0.000 0.267 470 Q C -1.127 174.856 176.000 -0.029 0.000 1.006 470 Q CA -0.210 55.569 55.803 -0.039 0.000 0.818 470 Q CB 2.366 31.098 28.738 -0.011 0.000 1.276 470 Q HN 0.678 nan 8.270 nan 0.000 0.450 471 I N 1.874 122.427 120.570 -0.029 0.000 2.439 471 I HA 0.353 4.521 4.170 -0.002 0.000 0.285 471 I C -0.380 175.811 176.117 0.124 0.000 1.021 471 I CA -0.618 60.711 61.300 0.048 0.000 1.091 471 I CB 1.573 39.617 38.000 0.074 0.000 1.242 471 I HN 0.339 nan 8.210 nan 0.000 0.439 472 R N 5.959 126.514 120.500 0.092 0.000 2.242 472 R HA 0.431 4.770 4.340 -0.002 0.000 0.334 472 R C -1.225 175.118 176.300 0.071 0.000 1.071 472 R CA -0.277 55.871 56.100 0.080 0.000 0.922 472 R CB 0.752 31.078 30.300 0.044 0.000 1.023 472 R HN 0.408 nan 8.270 nan 0.000 0.458 473 V N 3.751 123.708 119.914 0.073 0.000 2.328 473 V HA 0.160 4.279 4.120 -0.002 0.000 0.278 473 V C 0.329 176.293 176.094 -0.217 0.000 1.021 473 V CA -0.523 61.778 62.300 0.001 0.000 0.838 473 V CB 1.477 33.369 31.823 0.115 0.000 0.999 473 V HN 0.725 nan 8.190 nan 0.000 0.447 474 S N 3.264 118.836 115.700 -0.212 0.000 2.592 474 S HA 0.189 4.658 4.470 -0.002 0.000 0.271 474 S C 0.179 174.492 174.600 -0.480 0.000 1.326 474 S CA -0.271 57.734 58.200 -0.326 0.000 1.024 474 S CB 0.780 63.878 63.200 -0.170 0.000 0.921 474 S HN 0.855 nan 8.310 nan 0.000 0.527 475 Q N 0.981 120.378 119.800 -0.672 0.000 2.283 475 Q HA 0.229 4.567 4.340 -0.002 0.000 0.301 475 Q C 1.043 176.949 176.000 -0.157 0.000 1.063 475 Q CA 0.935 56.411 55.803 -0.546 0.000 0.952 475 Q CB -0.200 28.257 28.738 -0.469 0.000 1.166 475 Q HN 1.024 nan 8.270 nan 0.000 0.381 476 G N 3.792 112.590 108.800 -0.004 0.000 2.153 476 G HA2 -0.255 3.703 3.960 -0.002 0.000 0.252 476 G HA3 -0.255 3.703 3.960 -0.002 0.000 0.252 476 G C 0.305 175.199 174.900 -0.010 0.000 0.994 476 G CA 0.420 45.525 45.100 0.009 0.000 0.698 476 G HN 0.620 nan 8.290 nan 0.000 0.521 477 K N -0.013 120.373 120.400 -0.023 0.000 2.706 477 K HA 0.174 4.492 4.320 -0.002 0.000 0.203 477 K C 0.085 176.685 176.600 0.001 0.000 1.102 477 K CA -0.199 56.079 56.287 -0.016 0.000 1.058 477 K CB 0.677 33.157 32.500 -0.033 0.000 0.779 477 K HN 0.459 nan 8.250 nan 0.000 0.483 478 E N 2.856 123.069 120.200 0.021 0.000 2.366 478 E HA 0.062 4.411 4.350 -0.002 0.000 0.266 478 E C -2.198 174.395 176.600 -0.011 0.000 1.015 478 E CA -1.413 54.997 56.400 0.016 0.000 0.906 478 E CB 0.222 29.944 29.700 0.037 0.000 0.979 478 E HN 0.097 nan 8.360 nan 0.000 0.443 479 P HA -0.065 nan 4.420 nan 0.000 0.272 479 P C 0.940 178.221 177.300 -0.031 0.000 1.240 479 P CA -0.281 62.824 63.100 0.008 0.000 0.791 479 P CB 0.741 32.489 31.700 0.079 0.000 0.978 480 V N -0.821 119.088 119.914 -0.008 0.000 2.282 480 V HA -0.312 3.807 4.120 -0.002 0.000 0.249 480 V C 2.428 178.484 176.094 -0.064 0.000 1.057 480 V CA 2.438 64.720 62.300 -0.029 0.000 1.032 480 V CB -2.297 29.520 31.823 -0.012 0.000 0.645 480 V HN 0.627 nan 8.190 nan 0.000 0.447 481 H N 0.464 119.468 119.070 -0.111 0.000 2.353 481 H HA -0.137 4.418 4.556 -0.002 0.000 0.300 481 H C 1.973 177.122 175.328 -0.299 0.000 1.090 481 H CA 2.277 58.229 56.048 -0.159 0.000 1.327 481 H CB -0.130 29.586 29.762 -0.076 0.000 1.383 481 H HN 0.413 nan 8.280 nan 0.000 0.508 482 L N 0.367 121.346 121.223 -0.406 0.000 1.976 482 L HA -0.137 4.202 4.340 -0.002 0.000 0.209 482 L C 2.173 178.741 176.870 -0.503 0.000 1.071 482 L CA 1.712 56.096 54.840 -0.761 0.000 0.746 482 L CB -1.067 40.292 42.059 -1.168 0.000 0.890 482 L HN 0.429 nan 8.230 nan 0.000 0.432 483 L N -0.019 121.056 121.223 -0.246 0.000 2.034 483 L HA -0.333 4.006 4.340 -0.002 0.000 0.217 483 L C 2.759 179.575 176.870 -0.090 0.000 1.077 483 L CA 2.047 56.868 54.840 -0.031 0.000 0.769 483 L CB -1.166 40.882 42.059 -0.019 0.000 0.890 483 L HN 0.639 nan 8.230 nan 0.000 0.435 484 S N -0.356 115.208 115.700 -0.226 0.000 2.419 484 S HA -0.187 4.281 4.470 -0.002 0.000 0.235 484 S C 1.892 176.306 174.600 -0.309 0.000 1.019 484 S CA 0.934 58.993 58.200 -0.235 0.000 0.982 484 S CB -0.585 62.456 63.200 -0.265 0.000 0.789 484 S HN 0.196 nan 8.310 nan 0.000 0.490 485 L N 1.074 121.987 121.223 -0.516 0.000 2.010 485 L HA -0.010 4.328 4.340 -0.002 0.000 0.219 485 L C 0.764 177.393 176.870 -0.401 0.000 1.077 485 L CA 1.393 55.914 54.840 -0.532 0.000 0.773 485 L CB -1.352 40.281 42.059 -0.709 0.000 0.892 485 L HN 0.370 nan 8.230 nan 0.000 0.436 486 F N 1.235 121.124 119.950 -0.101 0.000 2.533 486 F HA 0.052 4.577 4.527 -0.003 0.000 0.378 486 F C 1.110 176.852 175.800 -0.096 0.000 1.070 486 F CA -0.596 57.355 58.000 -0.080 0.000 1.172 486 F CB -0.310 38.628 39.000 -0.103 0.000 1.085 486 F HN -0.063 nan 8.300 nan 0.000 0.552 487 K N 4.248 124.687 120.400 0.064 0.000 2.146 487 K HA -0.081 4.237 4.320 -0.002 0.000 0.220 487 K C 0.076 176.662 176.600 -0.024 0.000 1.227 487 K CA 0.169 56.454 56.287 -0.002 0.000 1.185 487 K CB -0.646 31.850 32.500 -0.006 0.000 1.333 487 K HN 0.761 nan 8.250 nan 0.000 0.242 488 D N 1.892 122.275 120.400 -0.028 0.000 2.803 488 D HA -0.187 4.452 4.640 -0.002 0.000 0.233 488 D C -1.027 175.207 176.300 -0.110 0.000 1.182 488 D CA 1.090 55.053 54.000 -0.061 0.000 0.726 488 D CB -0.373 40.389 40.800 -0.063 0.000 0.987 488 D HN 0.627 nan 8.370 nan 0.000 0.412 489 K N -0.169 120.156 120.400 -0.126 0.000 2.498 489 K HA 0.695 5.013 4.320 -0.002 0.000 0.254 489 K C -2.893 173.513 176.600 -0.322 0.000 0.933 489 K CA -1.449 54.666 56.287 -0.285 0.000 0.806 489 K CB 1.633 33.954 32.500 -0.299 0.000 1.301 489 K HN -0.229 nan 8.250 nan 0.000 0.432 490 P HA 0.040 nan 4.420 nan 0.000 0.272 490 P C -0.484 176.600 177.300 -0.359 0.000 1.223 490 P CA -0.500 62.400 63.100 -0.334 0.000 0.784 490 P CB 0.407 31.928 31.700 -0.298 0.000 0.923 491 L N 2.786 123.806 121.223 -0.338 0.000 2.426 491 L HA 0.232 4.571 4.340 -0.002 0.000 0.271 491 L C 0.740 177.451 176.870 -0.266 0.000 1.169 491 L CA 0.030 54.650 54.840 -0.367 0.000 0.836 491 L CB -0.322 41.559 42.059 -0.297 0.000 1.112 491 L HN 0.290 nan 8.230 nan 0.000 0.465 492 I N 4.232 124.607 120.570 -0.325 0.000 2.530 492 I HA 0.454 4.623 4.170 -0.002 0.000 0.297 492 I C -0.045 175.828 176.117 -0.406 0.000 1.011 492 I CA -0.582 60.498 61.300 -0.366 0.000 1.107 492 I CB 2.152 39.826 38.000 -0.543 0.000 1.285 492 I HN 0.259 nan 8.210 nan 0.000 0.436 493 I N 5.964 126.366 120.570 -0.279 0.000 2.468 493 I HA 0.368 4.536 4.170 -0.002 0.000 0.284 493 I C -0.455 175.623 176.117 -0.066 0.000 1.038 493 I CA -0.509 60.700 61.300 -0.152 0.000 1.083 493 I CB 0.964 39.001 38.000 0.062 0.000 1.223 493 I HN 0.499 nan 8.210 nan 0.000 0.443 510 T N 2.729 117.301 114.554 0.029 0.000 2.799 510 T HA 0.677 5.026 4.350 -0.002 0.000 0.286 510 T C -0.145 174.579 174.700 0.039 0.000 0.973 510 T CA -0.212 61.911 62.100 0.038 0.000 1.035 510 T CB 1.492 70.373 68.868 0.021 0.000 0.932 510 T HN 0.080 nan 8.240 nan 0.000 0.469 511 R N 1.760 122.307 120.500 0.078 0.000 2.673 511 R HA 0.658 4.997 4.340 -0.002 0.000 0.281 511 R C -1.665 174.696 176.300 0.102 0.000 0.991 511 R CA -1.047 55.091 56.100 0.063 0.000 0.896 511 R CB 1.924 32.325 30.300 0.169 0.000 1.201 511 R HN 0.339 nan 8.270 nan 0.000 0.457 512 L N 2.769 123.968 121.223 -0.040 0.000 2.356 512 L HA 0.574 4.912 4.340 -0.002 0.000 0.277 512 L C -1.701 175.124 176.870 -0.075 0.000 0.996 512 L CA -0.369 54.517 54.840 0.077 0.000 0.822 512 L CB 1.258 43.364 42.059 0.079 0.000 1.256 512 L HN 0.481 nan 8.230 nan 0.000 0.413 513 F N 2.978 123.038 119.950 0.182 0.000 2.482 513 F HA 0.523 5.049 4.527 -0.002 0.000 0.331 513 F C 0.120 175.904 175.800 -0.028 0.000 1.115 513 F CA -0.397 57.662 58.000 0.098 0.000 0.955 513 F CB 1.817 40.863 39.000 0.076 0.000 1.136 513 F HN 0.440 nan 8.300 nan 0.000 0.452 514 Q N 2.895 122.671 119.800 -0.041 0.000 2.314 514 Q HA 0.607 4.946 4.340 -0.002 0.000 0.259 514 Q C -1.643 174.181 176.000 -0.294 0.000 0.951 514 Q CA -0.604 54.879 55.803 -0.534 0.000 0.909 514 Q CB 1.526 30.003 28.738 -0.437 0.000 1.236 514 Q HN 0.571 nan 8.270 nan 0.000 0.444 515 V N 5.334 125.038 119.914 -0.349 0.000 2.370 515 V HA 0.550 4.669 4.120 -0.002 0.000 0.283 515 V C -0.291 175.710 176.094 -0.155 0.000 1.023 515 V CA -0.602 61.598 62.300 -0.167 0.000 0.857 515 V CB 1.233 32.997 31.823 -0.097 0.000 0.985 515 V HN 0.757 nan 8.190 nan 0.000 0.443 516 R N 4.563 124.997 120.500 -0.110 0.000 2.621 516 R HA 0.649 4.988 4.340 -0.002 0.000 0.284 516 R C -1.113 175.143 176.300 -0.073 0.000 0.998 516 R CA -0.789 55.260 56.100 -0.085 0.000 0.895 516 R CB 2.027 32.280 30.300 -0.078 0.000 1.195 516 R HN 0.708 nan 8.270 nan 0.000 0.450 517 R N 3.100 123.562 120.500 -0.062 0.000 2.561 517 R HA 0.346 4.684 4.340 -0.002 0.000 0.297 517 R C -1.613 174.657 176.300 -0.050 0.000 0.969 517 R CA -0.797 55.267 56.100 -0.060 0.000 0.879 517 R CB 1.382 31.648 30.300 -0.058 0.000 1.178 517 R HN 0.865 nan 8.270 nan 0.000 0.445 518 N N 4.027 122.693 118.700 -0.056 0.000 2.296 518 N HA 0.284 5.022 4.740 -0.002 0.000 0.294 518 N C -0.559 174.921 175.510 -0.051 0.000 1.033 518 N CA -0.853 52.168 53.050 -0.048 0.000 0.839 518 N CB 1.164 39.616 38.487 -0.058 0.000 1.395 518 N HN 0.623 nan 8.380 nan 0.000 0.479 519 L N 0.442 121.640 121.223 -0.041 0.000 3.887 519 L HA -0.276 4.063 4.340 -0.002 0.000 0.546 519 L C 1.236 178.079 176.870 -0.045 0.000 1.196 519 L CA 0.452 55.265 54.840 -0.044 0.000 0.777 519 L CB -2.367 39.662 42.059 -0.050 0.000 1.346 519 L HN 1.068 nan 8.230 nan 0.000 0.810 520 A N 0.658 123.452 122.820 -0.043 0.000 5.123 520 A HA -0.439 3.880 4.320 -0.002 0.000 0.337 520 A C 1.640 179.194 177.584 -0.050 0.000 1.775 520 A CA 3.646 55.656 52.037 -0.045 0.000 0.704 520 A CB -1.776 17.198 19.000 -0.042 0.000 1.426 520 A HN 2.300 nan 8.150 nan 0.000 0.391 521 S N -1.229 114.442 115.700 -0.048 0.000 4.159 521 S HA -0.287 4.181 4.470 -0.002 0.000 0.538 521 S C 0.637 175.206 174.600 -0.051 0.000 1.851 521 S CA 2.592 60.763 58.200 -0.048 0.000 4.234 521 S CB -1.474 61.696 63.200 -0.050 0.000 0.389 521 S HN 2.717 nan 8.310 nan 0.000 0.454 522 I N 0.200 120.735 120.570 -0.058 0.000 2.793 522 I HA 0.372 4.540 4.170 -0.002 0.000 0.295 522 I C -1.359 174.708 176.117 -0.083 0.000 1.610 522 I CA -0.250 61.008 61.300 -0.069 0.000 0.986 522 I CB 1.873 39.838 38.000 -0.059 0.000 1.402 522 I HN 0.605 nan 8.210 nan 0.000 0.500 523 T N 5.836 120.328 114.554 -0.102 0.000 2.814 523 T HA 0.367 4.716 4.350 -0.002 0.000 0.297 523 T C -0.230 174.401 174.700 -0.116 0.000 0.956 523 T CA -0.159 61.877 62.100 -0.106 0.000 1.123 523 T CB 0.165 68.963 68.868 -0.117 0.000 0.902 523 T HN 0.365 nan 8.240 nan 0.000 0.528 524 R N 2.847 123.290 120.500 -0.095 0.000 2.338 524 R HA 0.527 4.865 4.340 -0.002 0.000 0.317 524 R C -0.490 175.767 176.300 -0.071 0.000 0.968 524 R CA -0.534 55.514 56.100 -0.087 0.000 0.849 524 R CB 1.176 31.438 30.300 -0.063 0.000 1.128 524 R HN 0.585 nan 8.270 nan 0.000 0.448 525 I N 3.489 124.020 120.570 -0.064 0.000 2.362 525 I HA 0.341 4.510 4.170 -0.002 0.000 0.289 525 I C -0.605 175.543 176.117 0.052 0.000 0.994 525 I CA -0.937 60.358 61.300 -0.009 0.000 1.158 525 I CB 1.793 39.785 38.000 -0.013 0.000 1.315 525 I HN 0.193 nan 8.210 nan 0.000 0.451 526 V N 5.555 125.521 119.914 0.088 0.000 2.483 526 V HA 0.234 4.353 4.120 -0.002 0.000 0.297 526 V C 0.019 176.148 176.094 0.058 0.000 1.027 526 V CA -0.760 61.589 62.300 0.081 0.000 0.855 526 V CB 1.887 33.735 31.823 0.042 0.000 0.995 526 V HN 0.731 nan 8.190 nan 0.000 0.424 527 E N 3.340 123.519 120.200 -0.034 0.000 2.376 527 E HA 0.401 4.750 4.350 -0.002 0.000 0.266 527 E C -0.433 176.082 176.600 -0.142 0.000 1.009 527 E CA -0.168 56.016 56.400 -0.362 0.000 0.902 527 E CB 1.130 30.589 29.700 -0.402 0.000 0.972 527 E HN 0.650 nan 8.360 nan 0.000 0.439 528 V N 0.804 120.641 119.914 -0.129 0.000 3.155 528 V HA 0.426 4.544 4.120 -0.002 0.000 0.313 528 V C -0.428 175.653 176.094 -0.021 0.000 1.162 528 V CA -1.264 61.033 62.300 -0.005 0.000 1.048 528 V CB 1.717 33.609 31.823 0.114 0.000 1.092 528 V HN 0.550 nan 8.190 nan 0.000 0.447 529 D N 1.412 121.820 120.400 0.013 0.000 2.472 529 D HA 0.168 4.807 4.640 -0.002 0.000 0.237 529 D C 0.916 177.210 176.300 -0.010 0.000 1.141 529 D CA 0.347 54.348 54.000 0.001 0.000 0.875 529 D CB 1.472 42.284 40.800 0.020 0.000 1.192 529 D HN 0.910 nan 8.370 nan 0.000 0.450 530 V N -0.883 119.014 119.914 -0.028 0.000 3.111 530 V HA 0.138 4.257 4.120 -0.002 0.000 0.381 530 V C -0.126 175.930 176.094 -0.064 0.000 1.387 530 V CA -0.310 61.962 62.300 -0.048 0.000 1.550 530 V CB -0.942 30.855 31.823 -0.043 0.000 1.305 530 V HN 0.166 nan 8.190 nan 0.000 0.494 531 D N 0.934 121.300 120.400 -0.057 0.000 2.326 531 D HA 0.760 5.399 4.640 -0.002 0.000 0.248 531 D C 1.143 177.381 176.300 -0.104 0.000 1.001 531 D CA 0.102 54.067 54.000 -0.058 0.000 0.961 531 D CB 2.074 42.865 40.800 -0.015 0.000 1.183 531 D HN 0.178 nan 8.370 nan 0.000 0.502 532 A N 1.174 123.950 122.820 -0.074 0.000 1.968 532 A HA -0.152 4.167 4.320 -0.002 0.000 0.217 532 A C 1.339 178.902 177.584 -0.035 0.000 1.169 532 A CA 1.072 53.072 52.037 -0.061 0.000 0.638 532 A CB -0.603 18.432 19.000 0.058 0.000 0.812 532 A HN 0.608 nan 8.150 nan 0.000 0.446 533 N N -0.217 118.493 118.700 0.018 0.000 2.449 533 N HA 0.045 4.783 4.740 -0.002 0.000 0.191 533 N C 0.843 176.381 175.510 0.046 0.000 1.161 533 N CA 1.022 54.118 53.050 0.076 0.000 0.863 533 N CB -0.421 38.110 38.487 0.073 0.000 0.980 533 N HN 0.199 nan 8.380 nan 0.000 0.458 534 S N -0.032 115.649 115.700 -0.032 0.000 2.470 534 S HA 0.210 4.679 4.470 -0.002 0.000 0.225 534 S C 0.782 175.301 174.600 -0.135 0.000 1.006 534 S CA -0.324 57.879 58.200 0.005 0.000 0.934 534 S CB 0.017 63.233 63.200 0.026 0.000 0.778 534 S HN 0.300 nan 8.310 nan 0.000 0.517 535 L N 2.524 123.452 121.223 -0.493 0.000 2.483 535 L HA 0.192 4.530 4.340 -0.002 0.000 0.275 535 L C 0.383 177.037 176.870 -0.359 0.000 1.220 535 L CA -0.048 54.145 54.840 -1.078 0.000 0.833 535 L CB 0.150 41.276 42.059 -1.555 0.000 1.102 535 L HN 0.189 nan 8.230 nan 0.000 0.490 536 N N -0.231 118.426 118.700 -0.073 0.000 2.542 536 N HA 0.119 4.857 4.740 -0.002 0.000 0.288 536 N C 0.011 175.827 175.510 0.511 0.000 1.115 536 N CA -0.288 52.981 53.050 0.364 0.000 0.924 536 N CB 1.905 40.656 38.487 0.440 0.000 1.526 536 N HN 0.449 nan 8.380 nan 0.000 0.515 537 S N 1.846 117.794 115.700 0.412 0.000 2.440 537 S HA -0.091 4.377 4.470 -0.002 0.000 0.238 537 S C 1.397 176.079 174.600 0.137 0.000 1.010 537 S CA 0.652 59.032 58.200 0.301 0.000 0.972 537 S CB -0.075 63.286 63.200 0.268 0.000 0.774 537 S HN 0.658 nan 8.310 nan 0.000 0.501 538 N N 0.533 119.302 118.700 0.115 0.000 2.415 538 N HA -0.022 4.716 4.740 -0.002 0.000 0.176 538 N C -0.558 174.986 175.510 0.057 0.000 1.042 538 N CA 0.610 53.684 53.050 0.040 0.000 0.902 538 N CB 0.275 38.736 38.487 -0.043 0.000 0.986 538 N HN 0.309 nan 8.380 nan 0.000 0.447 539 D N -0.305 120.185 120.400 0.150 0.000 2.525 539 D HA 0.329 4.968 4.640 -0.002 0.000 0.249 539 D C -0.389 176.009 176.300 0.162 0.000 1.072 539 D CA -0.500 53.551 54.000 0.085 0.000 1.067 539 D CB 2.165 42.947 40.800 -0.030 0.000 1.282 539 D HN -0.287 nan 8.370 nan 0.000 0.587 540 V N 0.522 120.452 119.914 0.026 0.000 2.630 540 V HA 0.511 4.630 4.120 -0.002 0.000 0.305 540 V C -0.605 175.528 176.094 0.065 0.000 1.046 540 V CA -0.601 61.775 62.300 0.125 0.000 0.934 540 V CB 1.023 32.864 31.823 0.030 0.000 1.003 540 V HN 0.352 nan 8.190 nan 0.000 0.451 541 F N 1.601 121.724 119.950 0.289 0.000 2.563 541 F HA 0.691 5.217 4.527 -0.003 0.000 0.316 541 F C -0.224 175.737 175.800 0.269 0.000 1.076 541 F CA -0.927 57.248 58.000 0.292 0.000 0.921 541 F CB 2.301 41.493 39.000 0.320 0.000 1.209 541 F HN 0.139 nan 8.300 nan 0.000 0.462 542 V N 4.234 124.399 119.914 0.419 0.000 2.378 542 V HA 0.328 4.447 4.120 -0.002 0.000 0.288 542 V C -0.581 175.755 176.094 0.403 0.000 1.016 542 V CA -0.702 61.804 62.300 0.344 0.000 0.840 542 V CB 1.804 33.751 31.823 0.206 0.000 0.994 542 V HN 0.586 nan 8.190 nan 0.000 0.431 543 L N 5.709 127.160 121.223 0.379 0.000 2.277 543 L HA 0.495 4.834 4.340 -0.002 0.000 0.284 543 L C 0.258 177.281 176.870 0.256 0.000 1.028 543 L CA -0.374 54.664 54.840 0.329 0.000 0.835 543 L CB 0.779 43.065 42.059 0.377 0.000 1.215 543 L HN 0.634 nan 8.230 nan 0.000 0.425 544 K N 6.115 126.652 120.400 0.229 0.000 2.276 544 K HA 0.419 4.738 4.320 -0.002 0.000 0.285 544 K C -0.904 175.763 176.600 0.111 0.000 1.062 544 K CA -0.518 55.860 56.287 0.151 0.000 0.918 544 K CB 0.802 33.403 32.500 0.169 0.000 1.055 544 K HN 0.598 nan 8.250 nan 0.000 0.477 545 L N 5.832 127.096 121.223 0.069 0.000 2.416 545 L HA 0.312 4.651 4.340 -0.002 0.000 0.262 545 L C -1.583 175.306 176.870 0.031 0.000 1.093 545 L CA -2.340 52.531 54.840 0.051 0.000 0.801 545 L CB 0.965 43.047 42.059 0.038 0.000 1.191 545 L HN 0.527 nan 8.230 nan 0.000 0.459 546 P HA -0.165 nan 4.420 nan 0.000 0.222 546 P C 0.784 178.088 177.300 0.007 0.000 1.147 546 P CA 0.844 63.954 63.100 0.017 0.000 0.790 546 P CB 0.072 31.781 31.700 0.015 0.000 0.780 547 Q N -1.138 118.663 119.800 0.002 0.000 2.322 547 Q HA 0.036 4.375 4.340 -0.002 0.000 0.203 547 Q C -0.263 175.727 176.000 -0.016 0.000 0.923 547 Q CA 0.049 55.848 55.803 -0.007 0.000 0.949 547 Q CB -0.740 27.993 28.738 -0.009 0.000 1.039 547 Q HN -0.005 nan 8.270 nan 0.000 0.496 548 N N 0.979 119.671 118.700 -0.014 0.000 2.756 548 N HA -0.148 4.591 4.740 -0.002 0.000 0.248 548 N C -1.153 174.335 175.510 -0.038 0.000 1.062 548 N CA 1.297 54.333 53.050 -0.022 0.000 0.696 548 N CB -1.338 37.134 38.487 -0.025 0.000 0.946 548 N HN 0.761 nan 8.380 nan 0.000 0.548 549 S N -2.672 113.001 115.700 -0.045 0.000 2.776 549 S HA 0.974 5.442 4.470 -0.002 0.000 0.292 549 S C 0.278 174.818 174.600 -0.100 0.000 1.187 549 S CA 0.105 58.256 58.200 -0.083 0.000 0.834 549 S CB 2.754 65.893 63.200 -0.103 0.000 1.199 549 S HN 0.924 nan 8.310 nan 0.000 0.514 550 G N -0.602 108.079 108.800 -0.200 0.000 2.344 550 G HA2 0.441 4.400 3.960 -0.002 0.000 0.282 550 G HA3 0.441 4.400 3.960 -0.002 0.000 0.282 550 G C -2.539 172.130 174.900 -0.385 0.000 1.281 550 G CA -0.728 44.225 45.100 -0.244 0.000 0.877 550 G HN 0.792 nan 8.290 nan 0.000 0.494 551 Y N -0.534 119.842 120.300 0.126 0.000 2.409 551 Y HA 0.710 5.259 4.550 -0.002 0.000 0.343 551 Y C 0.369 176.346 175.900 0.128 0.000 0.973 551 Y CA -0.786 57.380 58.100 0.110 0.000 1.064 551 Y CB 2.220 40.769 38.460 0.149 0.000 1.207 551 Y HN 0.385 nan 8.280 nan 0.000 0.452 552 I N 2.486 123.185 120.570 0.214 0.000 2.307 552 I HA 0.102 4.270 4.170 -0.002 0.000 0.289 552 I C -1.094 175.117 176.117 0.157 0.000 1.021 552 I CA -0.370 61.040 61.300 0.183 0.000 1.224 552 I CB 0.743 38.797 38.000 0.090 0.000 1.376 552 I HN 0.640 nan 8.210 nan 0.000 0.470 553 W N 8.302 129.601 121.300 -0.003 0.000 2.283 553 W HA 0.504 5.162 4.660 -0.003 0.000 0.317 553 W C -0.964 175.546 176.519 -0.015 0.000 1.042 553 W CA -0.607 56.644 57.345 -0.157 0.000 1.348 553 W CB 0.933 30.222 29.460 -0.286 0.000 1.216 553 W HN 0.117 nan 8.180 nan 0.000 0.404 554 V N 7.940 127.585 119.914 -0.449 0.000 2.408 554 V HA 0.393 4.511 4.120 -0.002 0.000 0.267 554 V C 1.161 176.775 176.094 -0.799 0.000 1.047 554 V CA -0.395 61.649 62.300 -0.427 0.000 0.937 554 V CB 0.127 31.789 31.823 -0.268 0.000 0.999 554 V HN 0.703 nan 8.190 nan 0.000 0.472 555 G N 3.702 112.107 108.800 -0.658 0.000 2.636 555 G HA2 0.160 4.118 3.960 -0.002 0.000 0.246 555 G HA3 0.160 4.118 3.960 -0.002 0.000 0.246 555 G C 0.735 175.450 174.900 -0.310 0.000 1.216 555 G CA -0.421 44.318 45.100 -0.601 0.000 0.854 555 G HN 0.739 nan 8.290 nan 0.000 0.572 556 K N 0.533 120.818 120.400 -0.192 0.000 2.148 556 K HA -0.051 4.268 4.320 -0.002 0.000 0.204 556 K C 1.863 178.432 176.600 -0.052 0.000 1.050 556 K CA 1.101 57.329 56.287 -0.098 0.000 0.942 556 K CB 0.134 32.619 32.500 -0.026 0.000 0.724 556 K HN 0.459 nan 8.250 nan 0.000 0.446 557 G N 0.345 109.128 108.800 -0.028 0.000 4.098 557 G HA2 0.399 4.358 3.960 -0.002 0.000 0.300 557 G HA3 0.399 4.358 3.960 -0.002 0.000 0.300 557 G C -0.498 174.394 174.900 -0.012 0.000 1.187 557 G CA -0.302 44.795 45.100 -0.005 0.000 0.964 557 G HN 0.175 nan 8.290 nan 0.000 0.559 558 A N 0.765 123.562 122.820 -0.039 0.000 2.306 558 A HA 0.754 5.073 4.320 -0.002 0.000 0.314 558 A C 0.721 178.284 177.584 -0.036 0.000 1.164 558 A CA -0.301 51.714 52.037 -0.037 0.000 0.822 558 A CB 0.831 19.797 19.000 -0.058 0.000 1.130 558 A HN 0.727 nan 8.150 nan 0.000 0.496 559 S N 1.109 116.791 115.700 -0.029 0.000 2.617 559 S HA 0.247 4.716 4.470 -0.002 0.000 0.269 559 S C 0.860 175.439 174.600 -0.035 0.000 1.292 559 S CA -0.097 58.086 58.200 -0.029 0.000 1.010 559 S CB 1.112 64.296 63.200 -0.026 0.000 0.944 559 S HN 0.762 nan 8.310 nan 0.000 0.536 560 Q N 0.824 120.605 119.800 -0.032 0.000 2.170 560 Q HA -0.131 4.207 4.340 -0.002 0.000 0.203 560 Q C 1.528 177.507 176.000 -0.034 0.000 0.976 560 Q CA 1.992 57.775 55.803 -0.033 0.000 0.858 560 Q CB -0.606 28.115 28.738 -0.029 0.000 0.907 560 Q HN 0.872 nan 8.270 nan 0.000 0.433 561 E N 0.230 120.408 120.200 -0.037 0.000 2.153 561 E HA -0.167 4.182 4.350 -0.002 0.000 0.194 561 E C 1.807 178.379 176.600 -0.047 0.000 0.988 561 E CA 1.393 57.767 56.400 -0.044 0.000 0.811 561 E CB -0.061 29.610 29.700 -0.048 0.000 0.746 561 E HN 0.518 nan 8.360 nan 0.000 0.466 562 E N 0.357 120.531 120.200 -0.044 0.000 2.152 562 E HA -0.170 4.179 4.350 -0.002 0.000 0.192 562 E C 1.880 178.459 176.600 -0.035 0.000 0.983 562 E CA 0.703 57.076 56.400 -0.045 0.000 0.818 562 E CB 0.047 29.720 29.700 -0.045 0.000 0.758 562 E HN 0.273 nan 8.360 nan 0.000 0.467 563 E N 0.804 120.985 120.200 -0.031 0.000 2.106 563 E HA -0.161 4.187 4.350 -0.002 0.000 0.192 563 E C 1.785 178.377 176.600 -0.014 0.000 0.984 563 E CA 0.860 57.246 56.400 -0.023 0.000 0.806 563 E CB 0.214 29.896 29.700 -0.030 0.000 0.750 563 E HN 0.040 nan 8.360 nan 0.000 0.458 564 K N -0.542 119.846 120.400 -0.020 0.000 2.057 564 K HA -0.101 4.218 4.320 -0.002 0.000 0.207 564 K C 2.090 178.693 176.600 0.005 0.000 1.049 564 K CA 1.070 57.351 56.287 -0.011 0.000 0.931 564 K CB -0.220 32.264 32.500 -0.027 0.000 0.714 564 K HN 0.172 nan 8.250 nan 0.000 0.440 565 G N 1.043 109.831 108.800 -0.020 0.000 2.446 565 G HA2 -0.295 3.663 3.960 -0.002 0.000 0.217 565 G HA3 -0.295 3.663 3.960 -0.002 0.000 0.217 565 G C 1.590 176.508 174.900 0.030 0.000 1.168 565 G CA 1.056 46.147 45.100 -0.014 0.000 0.771 565 G HN 0.369 nan 8.290 nan 0.000 0.551 566 A N 1.158 123.983 122.820 0.009 0.000 1.873 566 A HA -0.137 4.182 4.320 -0.002 0.000 0.218 566 A C 2.155 179.747 177.584 0.012 0.000 1.193 566 A CA 2.139 54.185 52.037 0.015 0.000 0.629 566 A CB -0.611 18.405 19.000 0.027 0.000 0.826 566 A HN 0.464 nan 8.150 nan 0.000 0.447 567 E N -2.091 118.121 120.200 0.019 0.000 2.209 567 E HA -0.207 4.141 4.350 -0.002 0.000 0.196 567 E C 1.755 178.363 176.600 0.013 0.000 0.993 567 E CA 1.373 57.778 56.400 0.009 0.000 0.819 567 E CB -0.264 29.443 29.700 0.011 0.000 0.745 567 E HN 0.821 nan 8.360 nan 0.000 0.477 568 Y N 0.760 121.011 120.300 -0.082 0.000 2.206 568 Y HA -0.196 4.353 4.550 -0.003 0.000 0.292 568 Y C 2.071 177.895 175.900 -0.125 0.000 1.123 568 Y CA 1.141 59.183 58.100 -0.096 0.000 1.142 568 Y CB -0.077 38.323 38.460 -0.100 0.000 1.006 568 Y HN -0.135 nan 8.280 nan 0.000 0.518 569 V N 0.485 120.345 119.914 -0.091 0.000 2.332 569 V HA -0.296 3.822 4.120 -0.002 0.000 0.248 569 V C 2.678 178.597 176.094 -0.291 0.000 1.055 569 V CA 1.663 63.808 62.300 -0.257 0.000 1.038 569 V CB -2.075 29.556 31.823 -0.320 0.000 0.651 569 V HN 0.486 nan 8.190 nan 0.000 0.450 570 A N 1.709 124.414 122.820 -0.192 0.000 1.903 570 A HA -0.281 4.038 4.320 -0.002 0.000 0.219 570 A C 2.568 180.047 177.584 -0.176 0.000 1.191 570 A CA 3.087 55.036 52.037 -0.148 0.000 0.638 570 A CB -1.061 17.889 19.000 -0.084 0.000 0.823 570 A HN 0.791 nan 8.150 nan 0.000 0.451 571 S N -0.751 114.816 115.700 -0.222 0.000 2.428 571 S HA -0.056 4.412 4.470 -0.002 0.000 0.230 571 S C 1.661 176.097 174.600 -0.273 0.000 1.014 571 S CA 1.221 59.281 58.200 -0.233 0.000 0.957 571 S CB -0.691 62.359 63.200 -0.249 0.000 0.784 571 S HN 0.271 nan 8.310 nan 0.000 0.499 572 V N 1.859 121.555 119.914 -0.363 0.000 2.548 572 V HA 0.030 4.149 4.120 -0.002 0.000 0.249 572 V C 2.157 178.137 176.094 -0.190 0.000 1.055 572 V CA 1.352 63.471 62.300 -0.301 0.000 1.065 572 V CB -0.784 30.838 31.823 -0.335 0.000 0.681 572 V HN 0.476 nan 8.190 nan 0.000 0.462 573 L N -0.815 120.294 121.223 -0.190 0.000 2.591 573 L HA 0.156 4.494 4.340 -0.002 0.000 0.228 573 L C 0.825 177.636 176.870 -0.098 0.000 1.133 573 L CA 0.170 54.931 54.840 -0.133 0.000 0.880 573 L CB -0.550 41.425 42.059 -0.139 0.000 1.033 573 L HN 0.245 nan 8.230 nan 0.000 0.450 574 K N -0.102 120.232 120.400 -0.110 0.000 3.419 574 K HA -0.227 4.092 4.320 -0.002 0.000 0.272 574 K C -0.480 176.078 176.600 -0.070 0.000 0.973 574 K CA 0.237 56.472 56.287 -0.086 0.000 0.749 574 K CB -1.584 30.875 32.500 -0.069 0.000 1.403 574 K HN 0.357 nan 8.250 nan 0.000 0.456 575 C N 1.289 120.543 119.300 -0.076 0.000 2.345 575 C HA 0.379 4.838 4.460 -0.002 0.000 0.323 575 C C 0.108 175.061 174.990 -0.061 0.000 1.276 575 C CA -1.018 57.965 59.018 -0.059 0.000 1.543 575 C CB 0.693 28.404 27.740 -0.048 0.000 2.211 575 C HN 0.510 nan 8.230 nan 0.000 0.493 576 K N 4.442 124.805 120.400 -0.061 0.000 2.250 576 K HA 0.339 4.658 4.320 -0.002 0.000 0.285 576 K C 0.404 176.954 176.600 -0.084 0.000 1.097 576 K CA 0.128 56.375 56.287 -0.066 0.000 0.913 576 K CB 0.408 32.870 32.500 -0.063 0.000 1.179 576 K HN 0.882 nan 8.250 nan 0.000 0.462 577 T N 1.497 116.009 114.554 -0.071 0.000 2.907 577 T HA 0.420 4.769 4.350 -0.002 0.000 0.284 577 T C -0.390 174.265 174.700 -0.075 0.000 1.004 577 T CA -1.026 61.030 62.100 -0.073 0.000 1.063 577 T CB 1.275 70.126 68.868 -0.027 0.000 0.992 577 T HN 0.392 nan 8.240 nan 0.000 0.483 578 L N 2.098 123.262 121.223 -0.098 0.000 2.307 578 L HA 0.561 4.899 4.340 -0.002 0.000 0.284 578 L C 0.245 177.134 176.870 0.030 0.000 1.023 578 L CA -0.841 53.972 54.840 -0.044 0.000 0.810 578 L CB 1.491 43.508 42.059 -0.069 0.000 1.231 578 L HN 0.767 nan 8.230 nan 0.000 0.423 579 R N 6.140 126.649 120.500 0.015 0.000 2.202 579 R HA 0.547 4.886 4.340 -0.002 0.000 0.334 579 R C -1.010 175.280 176.300 -0.017 0.000 1.036 579 R CA -0.427 55.675 56.100 0.003 0.000 0.878 579 R CB 0.312 30.600 30.300 -0.020 0.000 1.067 579 R HN 0.764 nan 8.270 nan 0.000 0.457 580 I N 0.103 120.641 120.570 -0.053 0.000 2.740 580 I HA 0.491 4.660 4.170 -0.002 0.000 0.303 580 I C -0.894 175.068 176.117 -0.258 0.000 1.044 580 I CA -1.156 60.063 61.300 -0.134 0.000 1.064 580 I CB 2.221 40.106 38.000 -0.192 0.000 1.249 580 I HN 0.496 nan 8.210 nan 0.000 0.433 581 Q N 2.464 122.109 119.800 -0.259 0.000 2.257 581 Q HA 0.291 4.629 4.340 -0.002 0.000 0.262 581 Q C -0.666 175.098 176.000 -0.393 0.000 0.997 581 Q CA -0.780 54.810 55.803 -0.355 0.000 0.873 581 Q CB 1.908 30.521 28.738 -0.208 0.000 1.312 581 Q HN 0.738 nan 8.270 nan 0.000 0.450 582 E N 0.977 120.825 120.200 -0.587 0.000 2.480 582 E HA 0.096 4.444 4.350 -0.002 0.000 0.258 582 E C 0.389 176.997 176.600 0.014 0.000 0.984 582 E CA 1.224 57.459 56.400 -0.275 0.000 0.930 582 E CB -0.097 29.386 29.700 -0.362 0.000 0.936 582 E HN 0.812 nan 8.360 nan 0.000 0.466 583 G N 4.486 113.409 108.800 0.205 0.000 2.258 583 G HA2 -0.274 3.684 3.960 -0.002 0.000 0.233 583 G HA3 -0.274 3.684 3.960 -0.002 0.000 0.233 583 G C 0.698 175.683 174.900 0.142 0.000 1.006 583 G CA 0.307 45.518 45.100 0.184 0.000 0.620 583 G HN 0.579 nan 8.290 nan 0.000 0.511 584 E N 1.169 121.413 120.200 0.074 0.000 2.569 584 E HA 0.396 4.745 4.350 -0.002 0.000 0.205 584 E C 0.105 176.713 176.600 0.013 0.000 1.006 584 E CA -0.123 56.300 56.400 0.039 0.000 0.985 584 E CB 0.335 30.028 29.700 -0.012 0.000 1.060 584 E HN 0.653 nan 8.360 nan 0.000 0.460 585 E N 2.150 122.380 120.200 0.050 0.000 2.376 585 E HA 0.086 4.435 4.350 -0.002 0.000 0.266 585 E C -1.949 174.643 176.600 -0.014 0.000 1.009 585 E CA -1.247 55.088 56.400 -0.108 0.000 0.902 585 E CB 0.101 29.654 29.700 -0.244 0.000 0.972 585 E HN 0.101 nan 8.360 nan 0.000 0.439 586 P HA 0.026 nan 4.420 nan 0.000 0.275 586 P C 0.097 177.423 177.300 0.044 0.000 1.266 586 P CA -0.237 62.873 63.100 0.015 0.000 0.793 586 P CB 0.861 32.579 31.700 0.029 0.000 1.074 587 E N -0.384 119.891 120.200 0.125 0.000 2.371 587 E HA -0.124 4.224 4.350 -0.002 0.000 0.194 587 E C 1.767 178.452 176.600 0.141 0.000 1.012 587 E CA 0.837 57.361 56.400 0.207 0.000 0.860 587 E CB -0.273 29.536 29.700 0.182 0.000 0.811 587 E HN 0.544 nan 8.360 nan 0.000 0.502 588 E N -1.069 119.180 120.200 0.082 0.000 2.285 588 E HA -0.131 4.218 4.350 -0.002 0.000 0.194 588 E C 1.536 178.116 176.600 -0.033 0.000 0.997 588 E CA 0.344 56.794 56.400 0.083 0.000 0.845 588 E CB -0.170 29.634 29.700 0.172 0.000 0.782 588 E HN 0.391 nan 8.360 nan 0.000 0.491 589 F N -0.332 119.327 119.950 -0.484 0.000 2.134 589 F HA -0.182 4.343 4.527 -0.003 0.000 0.299 589 F C 1.346 176.832 175.800 -0.524 0.000 1.097 589 F CA 1.631 59.116 58.000 -0.858 0.000 1.264 589 F CB -0.143 38.107 39.000 -1.250 0.000 1.001 589 F HN 0.091 nan 8.300 nan 0.000 0.479 590 W N 0.404 121.571 121.300 -0.221 0.000 2.388 590 W HA -0.106 4.552 4.660 -0.002 0.000 0.294 590 W C 2.112 178.505 176.519 -0.210 0.000 1.212 590 W CA 0.782 57.973 57.345 -0.255 0.000 1.271 590 W CB -0.749 28.661 29.460 -0.084 0.000 1.126 590 W HN -0.041 nan 8.180 nan 0.000 0.535 591 N N 0.004 118.750 118.700 0.076 0.000 2.166 591 N HA -0.151 4.588 4.740 -0.002 0.000 0.186 591 N C 1.619 177.118 175.510 -0.019 0.000 1.019 591 N CA 1.879 54.952 53.050 0.038 0.000 0.856 591 N CB -0.508 38.012 38.487 0.055 0.000 0.993 591 N HN -0.088 nan 8.380 nan 0.000 0.426 592 S N -0.113 115.541 115.700 -0.076 0.000 2.461 592 S HA 0.124 4.593 4.470 -0.002 0.000 0.228 592 S C 1.521 176.037 174.600 -0.139 0.000 1.005 592 S CA 0.443 58.597 58.200 -0.076 0.000 0.942 592 S CB 0.047 63.232 63.200 -0.025 0.000 0.776 592 S HN 0.265 nan 8.310 nan 0.000 0.514 593 L N 0.885 121.967 121.223 -0.236 0.000 2.591 593 L HA 0.244 4.582 4.340 -0.002 0.000 0.228 593 L C 1.357 178.167 176.870 -0.099 0.000 1.133 593 L CA 0.176 54.886 54.840 -0.218 0.000 0.880 593 L CB -0.448 41.398 42.059 -0.355 0.000 1.033 593 L HN 0.450 nan 8.230 nan 0.000 0.450 594 G N 0.380 109.145 108.800 -0.058 0.000 2.248 594 G HA2 0.012 3.970 3.960 -0.002 0.000 0.263 594 G HA3 0.012 3.970 3.960 -0.002 0.000 0.263 594 G C 0.462 175.354 174.900 -0.013 0.000 1.082 594 G CA 0.037 45.121 45.100 -0.026 0.000 0.863 594 G HN 0.813 nan 8.290 nan 0.000 0.495 595 G N -1.305 107.502 108.800 0.012 0.000 2.617 595 G HA2 0.285 4.244 3.960 -0.002 0.000 0.686 595 G HA3 0.285 4.244 3.960 -0.002 0.000 0.686 595 G C -0.356 174.537 174.900 -0.011 0.000 1.214 595 G CA 0.125 45.228 45.100 0.004 0.000 0.796 595 G HN 1.072 nan 8.290 nan 0.000 0.654 596 K N 1.250 121.555 120.400 -0.159 0.000 2.312 596 K HA 0.444 4.763 4.320 -0.002 0.000 0.287 596 K C 0.349 176.750 176.600 -0.332 0.000 1.062 596 K CA -0.390 55.593 56.287 -0.507 0.000 0.934 596 K CB 0.288 32.117 32.500 -1.119 0.000 1.027 596 K HN 0.431 nan 8.250 nan 0.000 0.478 597 K N 2.411 122.674 120.400 -0.229 0.000 2.246 597 K HA 0.323 4.641 4.320 -0.002 0.000 0.239 597 K C -0.923 175.614 176.600 -0.105 0.000 1.089 597 K CA -0.870 55.344 56.287 -0.122 0.000 0.892 597 K CB 0.649 33.124 32.500 -0.042 0.000 1.334 597 K HN 0.545 nan 8.250 nan 0.000 0.507 598 D N 1.552 121.902 120.400 -0.085 0.000 2.317 598 D HA 0.244 4.883 4.640 -0.002 0.000 0.234 598 D C -0.303 175.955 176.300 -0.070 0.000 1.112 598 D CA -0.018 53.895 54.000 -0.145 0.000 0.840 598 D CB 0.358 41.081 40.800 -0.128 0.000 1.078 598 D HN 0.286 nan 8.370 nan 0.000 0.486 599 Y N -0.460 119.823 120.300 -0.029 0.000 2.679 599 Y HA 0.495 5.043 4.550 -0.002 0.000 0.331 599 Y C 0.251 176.150 175.900 -0.002 0.000 1.183 599 Y CA -1.361 56.723 58.100 -0.027 0.000 1.290 599 Y CB 0.142 38.565 38.460 -0.062 0.000 1.489 599 Y HN 0.019 nan 8.280 nan 0.000 0.583 600 Q N 1.124 121.109 119.800 0.308 0.000 2.325 600 Q HA 0.329 4.668 4.340 -0.002 0.000 0.256 600 Q C -0.560 175.562 176.000 0.204 0.000 1.142 600 Q CA 0.236 56.134 55.803 0.158 0.000 0.902 600 Q CB 0.391 29.184 28.738 0.092 0.000 1.350 600 Q HN 0.677 nan 8.270 nan 0.000 0.449 601 T N 0.874 115.465 114.554 0.061 0.000 2.864 601 T HA 0.735 5.084 4.350 -0.002 0.000 0.299 601 T C -1.301 173.417 174.700 0.030 0.000 1.166 601 T CA -0.297 61.838 62.100 0.058 0.000 1.007 601 T CB 1.576 70.437 68.868 -0.012 0.000 1.219 601 T HN 0.622 nan 8.240 nan 0.000 0.506 602 S N 2.137 117.865 115.700 0.047 0.000 2.627 602 S HA 0.529 4.998 4.470 -0.002 0.000 0.268 602 S C -2.708 171.947 174.600 0.092 0.000 1.130 602 S CA -0.864 57.386 58.200 0.083 0.000 0.819 602 S CB 0.963 64.241 63.200 0.130 0.000 1.100 602 S HN 0.447 nan 8.310 nan 0.000 0.465 603 P HA 0.168 nan 4.420 nan 0.000 0.226 603 P C 0.903 178.285 177.300 0.137 0.000 1.153 603 P CA 0.489 63.653 63.100 0.107 0.000 0.777 603 P CB 0.082 31.841 31.700 0.097 0.000 0.794 604 L N -2.180 119.156 121.223 0.189 0.000 2.766 604 L HA 0.250 4.588 4.340 -0.002 0.000 0.242 604 L C 1.507 178.490 176.870 0.188 0.000 1.136 604 L CA 0.568 55.558 54.840 0.251 0.000 0.933 604 L CB -0.189 42.115 42.059 0.409 0.000 1.241 604 L HN -0.173 nan 8.230 nan 0.000 0.522 605 L N -0.903 120.352 121.223 0.054 0.000 2.591 605 L HA 0.098 4.436 4.340 -0.002 0.000 0.228 605 L C 0.968 177.845 176.870 0.012 0.000 1.133 605 L CA 0.412 55.203 54.840 -0.082 0.000 0.880 605 L CB 0.073 42.009 42.059 -0.204 0.000 1.033 605 L HN 0.255 nan 8.230 nan 0.000 0.450 606 E N -0.441 119.793 120.200 0.056 0.000 2.499 606 E HA 0.060 4.408 4.350 -0.002 0.000 0.199 606 E C 0.340 176.972 176.600 0.053 0.000 1.016 606 E CA -0.107 56.326 56.400 0.055 0.000 0.933 606 E CB 0.599 30.337 29.700 0.064 0.000 1.050 606 E HN 0.305 nan 8.360 nan 0.000 0.462 607 T N -2.729 111.867 114.554 0.070 0.000 2.930 607 T HA 0.246 4.594 4.350 -0.002 0.000 0.290 607 T C -0.105 174.635 174.700 0.066 0.000 1.052 607 T CA -0.934 61.210 62.100 0.072 0.000 1.017 607 T CB 1.783 70.713 68.868 0.104 0.000 1.137 607 T HN -0.108 nan 8.240 nan 0.000 0.511 608 Q N 0.866 120.698 119.800 0.052 0.000 2.359 608 Q HA 0.407 4.745 4.340 -0.002 0.000 0.249 608 Q C 1.366 177.411 176.000 0.074 0.000 1.181 608 Q CA -0.261 55.570 55.803 0.046 0.000 0.897 608 Q CB -0.005 28.747 28.738 0.024 0.000 1.424 608 Q HN 0.886 nan 8.270 nan 0.000 0.478 609 A N 3.857 126.742 122.820 0.109 0.000 2.186 609 A HA -0.253 4.065 4.320 -0.002 0.000 0.219 609 A C 1.640 179.298 177.584 0.123 0.000 1.159 609 A CA 1.534 53.678 52.037 0.179 0.000 0.680 609 A CB -0.403 18.775 19.000 0.296 0.000 0.787 609 A HN 0.974 nan 8.150 nan 0.000 0.467 610 E N 1.143 121.381 120.200 0.063 0.000 2.169 610 E HA -0.299 4.050 4.350 -0.002 0.000 0.202 610 E C 1.009 177.606 176.600 -0.005 0.000 1.016 610 E CA 1.802 58.212 56.400 0.017 0.000 0.817 610 E CB -0.714 28.986 29.700 -0.000 0.000 0.736 610 E HN 0.596 nan 8.360 nan 0.000 0.462 611 D N 0.025 120.436 120.400 0.019 0.000 2.170 611 D HA -0.212 4.426 4.640 -0.002 0.000 0.193 611 D C 0.437 176.715 176.300 -0.037 0.000 1.004 611 D CA 1.652 55.652 54.000 0.001 0.000 0.860 611 D CB -0.190 40.634 40.800 0.040 0.000 0.931 611 D HN 0.388 nan 8.370 nan 0.000 0.448 612 H N -0.442 118.549 119.070 -0.132 0.000 3.275 612 H HA 0.177 4.731 4.556 -0.002 0.000 0.326 612 H C -2.636 172.639 175.328 -0.088 0.000 1.096 612 H CA -1.312 54.594 56.048 -0.237 0.000 1.579 612 H CB 1.861 31.249 29.762 -0.623 0.000 1.834 612 H HN -0.122 nan 8.280 nan 0.000 0.510 613 P HA 0.123 nan 4.420 nan 0.000 0.268 613 P C -2.727 174.593 177.300 0.033 0.000 1.204 613 P CA -1.196 61.881 63.100 -0.038 0.000 0.768 613 P CB 0.404 32.049 31.700 -0.091 0.000 0.842 614 P HA 0.192 nan 4.420 nan 0.000 0.271 614 P C -0.383 177.009 177.300 0.154 0.000 1.216 614 P CA 0.187 63.277 63.100 -0.017 0.000 0.771 614 P CB 0.839 32.445 31.700 -0.157 0.000 0.864 615 R N 1.923 122.443 120.500 0.033 0.000 2.534 615 R HA 0.604 4.942 4.340 -0.002 0.000 0.301 615 R C -0.767 175.301 176.300 -0.387 0.000 0.961 615 R CA -1.060 54.977 56.100 -0.105 0.000 0.871 615 R CB 1.663 31.936 30.300 -0.045 0.000 1.170 615 R HN 0.355 nan 8.270 nan 0.000 0.446 616 L N 3.234 124.034 121.223 -0.704 0.000 2.322 616 L HA 0.510 4.848 4.340 -0.002 0.000 0.281 616 L C -1.590 174.939 176.870 -0.568 0.000 1.014 616 L CA -0.475 53.963 54.840 -0.671 0.000 0.815 616 L CB 1.042 42.457 42.059 -1.073 0.000 1.247 616 L HN 0.489 nan 8.230 nan 0.000 0.421 617 Y N 2.289 122.548 120.300 -0.068 0.000 2.446 617 Y HA 0.693 5.242 4.550 -0.002 0.000 0.345 617 Y C 0.633 176.542 175.900 0.014 0.000 0.984 617 Y CA -0.884 57.214 58.100 -0.005 0.000 1.058 617 Y CB 2.213 40.695 38.460 0.037 0.000 1.220 617 Y HN 0.670 nan 8.280 nan 0.000 0.455 618 G N 1.282 110.174 108.800 0.155 0.000 2.347 618 G HA2 0.471 4.429 3.960 -0.002 0.000 0.314 618 G HA3 0.471 4.429 3.960 -0.002 0.000 0.314 618 G C -1.233 173.702 174.900 0.059 0.000 1.126 618 G CA -0.449 44.712 45.100 0.103 0.000 0.929 618 G HN 0.765 nan 8.290 nan 0.000 0.441 619 C N 2.157 121.498 119.300 0.067 0.000 2.264 619 C HA 0.806 5.264 4.460 -0.002 0.000 0.324 619 C C 0.646 175.635 174.990 -0.002 0.000 1.267 619 C CA -0.829 58.163 59.018 -0.043 0.000 1.618 619 C CB -0.165 27.655 27.740 0.133 0.000 2.278 619 C HN 0.713 nan 8.230 nan 0.000 0.499 620 S N 1.559 117.167 115.700 -0.152 0.000 2.618 620 S HA 0.606 5.074 4.470 -0.002 0.000 0.277 620 S C -0.143 174.451 174.600 -0.010 0.000 1.138 620 S CA -0.618 57.576 58.200 -0.010 0.000 0.844 620 S CB 1.083 64.284 63.200 0.000 0.000 1.127 620 S HN 0.922 nan 8.310 nan 0.000 0.474 621 N N 0.462 119.230 118.700 0.113 0.000 2.305 621 N HA 0.175 4.913 4.740 -0.002 0.000 0.248 621 N C 0.803 176.360 175.510 0.078 0.000 1.290 621 N CA -0.474 52.656 53.050 0.133 0.000 0.873 621 N CB 0.114 38.747 38.487 0.245 0.000 1.261 621 N HN 0.590 nan 8.380 nan 0.000 0.504 622 K N 0.169 120.601 120.400 0.052 0.000 2.283 622 K HA -0.075 4.244 4.320 -0.002 0.000 0.202 622 K C 1.057 177.677 176.600 0.032 0.000 1.048 622 K CA 1.699 58.010 56.287 0.040 0.000 0.948 622 K CB -0.284 32.236 32.500 0.035 0.000 0.742 622 K HN 0.208 nan 8.250 nan 0.000 0.458 623 T N -3.429 111.141 114.554 0.028 0.000 3.144 623 T HA 0.400 4.748 4.350 -0.002 0.000 0.249 623 T C 1.315 176.033 174.700 0.030 0.000 1.089 623 T CA -0.037 62.077 62.100 0.023 0.000 0.989 623 T CB 0.429 69.305 68.868 0.013 0.000 0.992 623 T HN 0.514 nan 8.240 nan 0.000 0.540 624 G N 1.867 110.692 108.800 0.042 0.000 3.922 624 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.208 624 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.208 624 G C 0.173 175.112 174.900 0.066 0.000 1.491 624 G CA -0.559 44.569 45.100 0.046 0.000 1.017 624 G HN 0.563 nan 8.290 nan 0.000 0.603 625 R N 0.595 121.132 120.500 0.063 0.000 2.582 625 R HA 0.505 4.844 4.340 -0.002 0.000 0.271 625 R C -0.417 175.959 176.300 0.126 0.000 1.078 625 R CA -0.846 55.307 56.100 0.090 0.000 1.127 625 R CB 0.133 30.471 30.300 0.062 0.000 1.038 625 R HN 0.357 nan 8.270 nan 0.000 0.500 626 F N 3.588 123.548 119.950 0.017 0.000 2.438 626 F HA 0.219 4.744 4.527 -0.002 0.000 0.360 626 F C -0.140 175.675 175.800 0.024 0.000 1.118 626 F CA -0.588 57.424 58.000 0.020 0.000 1.164 626 F CB 0.490 39.499 39.000 0.016 0.000 1.131 626 F HN 0.142 nan 8.300 nan 0.000 0.527 627 V N 6.069 125.682 119.914 -0.502 0.000 2.495 627 V HA 0.581 4.699 4.120 -0.002 0.000 0.298 627 V C -0.430 175.344 176.094 -0.534 0.000 1.031 627 V CA -0.943 61.117 62.300 -0.401 0.000 0.871 627 V CB 1.503 33.230 31.823 -0.161 0.000 0.988 627 V HN 0.660 nan 8.190 nan 0.000 0.432 628 I N 4.998 125.341 120.570 -0.380 0.000 2.321 628 I HA 0.564 4.733 4.170 -0.002 0.000 0.291 628 I C 0.127 176.221 176.117 -0.038 0.000 0.998 628 I CA -0.170 61.003 61.300 -0.212 0.000 1.227 628 I CB 1.432 39.354 38.000 -0.130 0.000 1.368 628 I HN 0.981 nan 8.210 nan 0.000 0.466 629 E N 5.489 125.711 120.200 0.037 0.000 2.293 629 E HA 0.429 4.777 4.350 -0.002 0.000 0.270 629 E C -1.111 175.599 176.600 0.184 0.000 0.879 629 E CA -0.946 55.514 56.400 0.101 0.000 0.756 629 E CB 2.131 31.853 29.700 0.036 0.000 1.208 629 E HN 0.492 nan 8.360 nan 0.000 0.428 630 E N 3.024 123.335 120.200 0.185 0.000 2.354 630 E HA 0.119 4.468 4.350 -0.002 0.000 0.269 630 E C -0.217 176.347 176.600 -0.060 0.000 1.036 630 E CA -0.727 55.672 56.400 -0.002 0.000 0.876 630 E CB 0.718 30.384 29.700 -0.056 0.000 1.009 630 E HN 0.444 nan 8.360 nan 0.000 0.416 631 I N 6.666 127.153 120.570 -0.139 0.000 2.452 631 I HA 0.142 4.310 4.170 -0.002 0.000 0.287 631 I C -1.893 174.209 176.117 -0.025 0.000 1.079 631 I CA -2.201 59.066 61.300 -0.055 0.000 1.387 631 I CB 0.017 37.989 38.000 -0.046 0.000 1.404 631 I HN 0.388 nan 8.210 nan 0.000 0.522 632 P HA 0.440 nan 4.420 nan 0.000 0.282 632 P C 0.266 177.591 177.300 0.042 0.000 1.249 632 P CA 0.256 63.367 63.100 0.018 0.000 0.806 632 P CB 1.417 33.127 31.700 0.016 0.000 0.984 633 G N 2.199 111.018 108.800 0.032 0.000 2.593 633 G HA2 -0.150 3.809 3.960 -0.002 0.000 0.237 633 G HA3 -0.150 3.809 3.960 -0.002 0.000 0.237 633 G C -0.674 174.243 174.900 0.028 0.000 1.312 633 G CA -0.598 44.515 45.100 0.022 0.000 0.896 633 G HN 0.697 nan 8.290 nan 0.000 0.574 634 E N 0.419 120.605 120.200 -0.023 0.000 2.392 634 E HA 0.428 4.777 4.350 -0.002 0.000 0.264 634 E C 0.058 176.644 176.600 -0.023 0.000 1.024 634 E CA 0.507 56.840 56.400 -0.112 0.000 0.903 634 E CB 0.532 30.163 29.700 -0.115 0.000 0.963 634 E HN 0.701 nan 8.360 nan 0.000 0.432 635 F N -0.707 119.245 119.950 0.003 0.000 2.523 635 F HA 0.719 5.245 4.527 -0.002 0.000 0.329 635 F C 0.017 175.894 175.800 0.128 0.000 1.061 635 F CA -0.891 57.136 58.000 0.044 0.000 0.967 635 F CB 1.424 40.440 39.000 0.028 0.000 1.218 635 F HN 0.366 nan 8.300 nan 0.000 0.480 636 T N -1.935 112.881 114.554 0.437 0.000 2.696 636 T HA 0.253 4.602 4.350 -0.002 0.000 0.291 636 T C 0.541 175.494 174.700 0.421 0.000 1.095 636 T CA -0.650 61.711 62.100 0.435 0.000 1.026 636 T CB 1.614 70.591 68.868 0.182 0.000 1.390 636 T HN 0.832 nan 8.240 nan 0.000 0.513 637 Q N -0.014 119.910 119.800 0.207 0.000 2.112 637 Q HA -0.212 4.126 4.340 -0.002 0.000 0.206 637 Q C 0.941 176.943 176.000 0.004 0.000 0.987 637 Q CA 2.255 57.998 55.803 -0.100 0.000 0.858 637 Q CB -0.327 28.186 28.738 -0.376 0.000 0.905 637 Q HN 0.637 nan 8.270 nan 0.000 0.420 638 D N 0.228 120.639 120.400 0.019 0.000 2.371 638 D HA -0.090 4.548 4.640 -0.002 0.000 0.221 638 D C 0.759 177.105 176.300 0.077 0.000 0.986 638 D CA 0.568 54.603 54.000 0.059 0.000 0.899 638 D CB -0.078 40.718 40.800 -0.007 0.000 0.902 638 D HN 0.278 nan 8.370 nan 0.000 0.530 639 D N -0.072 120.381 120.400 0.089 0.000 2.317 639 D HA -0.011 4.627 4.640 -0.002 0.000 0.211 639 D C 0.585 176.897 176.300 0.020 0.000 0.966 639 D CA 0.155 54.203 54.000 0.080 0.000 0.876 639 D CB 0.265 41.151 40.800 0.145 0.000 0.927 639 D HN 0.259 nan 8.370 nan 0.000 0.519 640 L N 1.628 122.810 121.223 -0.068 0.000 2.515 640 L HA 0.169 4.507 4.340 -0.002 0.000 0.281 640 L C 0.583 177.358 176.870 -0.159 0.000 1.131 640 L CA -0.587 54.061 54.840 -0.321 0.000 0.905 640 L CB 0.393 41.888 42.059 -0.940 0.000 1.246 640 L HN -0.150 nan 8.230 nan 0.000 0.463 641 A N 3.115 125.944 122.820 0.015 0.000 2.473 641 A HA 0.012 4.331 4.320 -0.002 0.000 0.282 641 A C 1.395 179.096 177.584 0.195 0.000 1.163 641 A CA -0.197 51.901 52.037 0.102 0.000 0.827 641 A CB -0.075 18.988 19.000 0.105 0.000 1.098 641 A HN 0.904 nan 8.150 nan 0.000 0.515 642 E N 1.988 122.267 120.200 0.131 0.000 2.233 642 E HA -0.244 4.104 4.350 -0.002 0.000 0.199 642 E C 0.682 177.324 176.600 0.070 0.000 1.004 642 E CA 1.728 58.189 56.400 0.102 0.000 0.819 642 E CB 0.161 29.895 29.700 0.057 0.000 0.738 642 E HN 0.874 nan 8.360 nan 0.000 0.478 643 D N -0.677 119.770 120.400 0.079 0.000 2.424 643 D HA 0.068 4.707 4.640 -0.002 0.000 0.220 643 D C -0.078 176.259 176.300 0.062 0.000 1.150 643 D CA -0.073 53.956 54.000 0.048 0.000 0.831 643 D CB 0.232 41.058 40.800 0.044 0.000 0.981 643 D HN -0.019 nan 8.370 nan 0.000 0.500 644 D N -0.570 119.894 120.400 0.105 0.000 2.837 644 D HA 0.369 5.007 4.640 -0.002 0.000 0.294 644 D C -0.640 175.757 176.300 0.162 0.000 1.158 644 D CA -0.652 53.421 54.000 0.122 0.000 1.073 644 D CB 2.179 43.052 40.800 0.122 0.000 1.419 644 D HN -0.223 nan 8.370 nan 0.000 0.584 645 V N 1.382 121.407 119.914 0.184 0.000 2.555 645 V HA 0.457 4.575 4.120 -0.002 0.000 0.302 645 V C -0.344 175.914 176.094 0.273 0.000 1.038 645 V CA -0.606 61.824 62.300 0.217 0.000 0.887 645 V CB 1.639 33.567 31.823 0.175 0.000 0.991 645 V HN 0.366 nan 8.190 nan 0.000 0.434 646 M N 5.337 125.161 119.600 0.374 0.000 2.311 646 M HA 0.527 5.005 4.480 -0.002 0.000 0.325 646 M C -0.854 175.628 176.300 0.303 0.000 1.061 646 M CA -0.499 54.994 55.300 0.323 0.000 0.957 646 M CB 1.664 34.450 32.600 0.310 0.000 1.646 646 M HN 0.394 nan 8.290 nan 0.000 0.434 647 L N 4.308 125.686 121.223 0.258 0.000 2.265 647 L HA 0.441 4.780 4.340 -0.002 0.000 0.289 647 L C -0.992 176.033 176.870 0.259 0.000 1.033 647 L CA -0.803 54.182 54.840 0.242 0.000 0.814 647 L CB 1.307 43.477 42.059 0.185 0.000 1.203 647 L HN 0.515 nan 8.230 nan 0.000 0.423 648 L N 4.527 125.908 121.223 0.263 0.000 2.301 648 L HA 0.337 4.676 4.340 -0.002 0.000 0.278 648 L C -0.437 176.520 176.870 0.146 0.000 1.022 648 L CA -0.268 54.678 54.840 0.177 0.000 0.854 648 L CB 1.172 43.403 42.059 0.286 0.000 1.226 648 L HN 0.391 nan 8.230 nan 0.000 0.429 649 D N 4.061 124.519 120.400 0.097 0.000 2.374 649 D HA 0.322 4.960 4.640 -0.002 0.000 0.240 649 D C 0.669 176.973 176.300 0.007 0.000 1.229 649 D CA 0.283 54.322 54.000 0.065 0.000 0.895 649 D CB 1.362 42.292 40.800 0.216 0.000 1.046 649 D HN 0.616 nan 8.370 nan 0.000 0.498 650 A N 5.434 128.202 122.820 -0.087 0.000 2.370 650 A HA 0.153 4.471 4.320 -0.002 0.000 0.238 650 A C 1.444 179.031 177.584 0.006 0.000 1.289 650 A CA -0.084 51.750 52.037 -0.337 0.000 0.885 650 A CB -1.089 17.635 19.000 -0.460 0.000 0.961 650 A HN 0.901 nan 8.150 nan 0.000 0.499 651 W N 0.386 121.617 121.300 -0.116 0.000 0.513 651 W HA -0.506 4.153 4.660 -0.002 0.000 0.215 651 W C 1.261 177.723 176.519 -0.095 0.000 0.928 651 W CA 2.524 59.786 57.345 -0.137 0.000 0.473 651 W CB -1.408 27.914 29.460 -0.230 0.000 1.889 651 W HN 0.611 nan 8.180 nan 0.000 0.736 652 E N 2.046 122.155 120.200 -0.151 0.000 2.418 652 E HA -0.002 4.347 4.350 -0.002 0.000 0.197 652 E C 0.895 177.389 176.600 -0.176 0.000 1.026 652 E CA 1.303 57.575 56.400 -0.213 0.000 0.862 652 E CB 0.086 29.818 29.700 0.053 0.000 0.799 652 E HN 0.329 nan 8.360 nan 0.000 0.518 653 Q N 0.047 119.755 119.800 -0.153 0.000 2.479 653 Q HA 0.455 4.793 4.340 -0.002 0.000 0.276 653 Q C -1.930 173.906 176.000 -0.274 0.000 0.989 653 Q CA -0.501 55.156 55.803 -0.242 0.000 0.864 653 Q CB 1.937 30.528 28.738 -0.244 0.000 1.444 653 Q HN 0.200 nan 8.270 nan 0.000 0.388 654 I N 3.217 123.574 120.570 -0.357 0.000 2.389 654 I HA 0.407 4.576 4.170 -0.002 0.000 0.288 654 I C -1.020 174.913 176.117 -0.307 0.000 0.999 654 I CA -0.579 60.561 61.300 -0.266 0.000 1.129 654 I CB 0.941 38.778 38.000 -0.271 0.000 1.288 654 I HN 0.470 nan 8.210 nan 0.000 0.444 655 F N 6.373 126.352 119.950 0.048 0.000 2.421 655 F HA 0.510 5.036 4.527 -0.002 0.000 0.337 655 F C 0.250 176.087 175.800 0.062 0.000 1.105 655 F CA -0.507 57.542 58.000 0.082 0.000 1.049 655 F CB 1.356 40.500 39.000 0.239 0.000 1.139 655 F HN 0.209 nan 8.300 nan 0.000 0.479 656 I N 2.937 123.624 120.570 0.195 0.000 2.359 656 I HA 0.120 4.288 4.170 -0.002 0.000 0.284 656 I C -1.194 175.003 176.117 0.132 0.000 1.018 656 I CA -0.468 60.920 61.300 0.147 0.000 1.173 656 I CB 0.763 38.798 38.000 0.058 0.000 1.326 656 I HN 0.625 nan 8.210 nan 0.000 0.462 657 W N 8.830 130.115 121.300 -0.025 0.000 2.332 657 W HA 0.552 5.211 4.660 -0.002 0.000 0.306 657 W C -0.764 175.727 176.519 -0.048 0.000 1.149 657 W CA -0.446 56.834 57.345 -0.108 0.000 1.271 657 W CB 0.669 30.087 29.460 -0.071 0.000 1.243 657 W HN 0.289 nan 8.180 nan 0.000 0.459 658 I N 7.528 127.782 120.570 -0.526 0.000 2.304 658 I HA 0.302 4.470 4.170 -0.002 0.000 0.291 658 I C 1.224 176.781 176.117 -0.935 0.000 1.018 658 I CA -0.582 60.419 61.300 -0.499 0.000 1.260 658 I CB 0.498 38.313 38.000 -0.309 0.000 1.390 658 I HN 0.570 nan 8.210 nan 0.000 0.475 659 G N 4.403 112.773 108.800 -0.716 0.000 2.527 659 G HA2 0.103 4.061 3.960 -0.002 0.000 0.248 659 G HA3 0.103 4.061 3.960 -0.002 0.000 0.248 659 G C 0.895 175.573 174.900 -0.370 0.000 1.231 659 G CA -0.595 44.118 45.100 -0.644 0.000 0.838 659 G HN 0.880 nan 8.290 nan 0.000 0.570 660 K N -0.443 119.777 120.400 -0.300 0.000 2.442 660 K HA -0.031 4.287 4.320 -0.002 0.000 0.198 660 K C 0.127 176.665 176.600 -0.103 0.000 1.044 660 K CA 1.550 57.732 56.287 -0.176 0.000 0.948 660 K CB 0.379 32.807 32.500 -0.120 0.000 0.762 660 K HN 0.299 nan 8.250 nan 0.000 0.472 661 D N 0.514 120.865 120.400 -0.082 0.000 2.599 661 D HA 0.190 4.829 4.640 -0.002 0.000 0.249 661 D C -0.535 175.751 176.300 -0.023 0.000 1.313 661 D CA -0.136 53.842 54.000 -0.037 0.000 0.815 661 D CB 0.974 41.767 40.800 -0.012 0.000 1.077 661 D HN 0.340 nan 8.370 nan 0.000 0.492 662 A N 0.679 123.474 122.820 -0.041 0.000 2.322 662 A HA 0.357 4.676 4.320 -0.002 0.000 0.269 662 A C 0.550 178.129 177.584 -0.008 0.000 1.094 662 A CA -0.362 51.668 52.037 -0.011 0.000 0.807 662 A CB 0.423 19.411 19.000 -0.020 0.000 1.047 662 A HN -0.003 nan 8.150 nan 0.000 0.487 663 N N 0.752 119.462 118.700 0.017 0.000 2.381 663 N HA 0.070 4.809 4.740 -0.002 0.000 0.241 663 N C 0.946 176.450 175.510 -0.010 0.000 1.279 663 N CA -0.167 52.889 53.050 0.009 0.000 0.896 663 N CB 0.507 39.012 38.487 0.030 0.000 1.118 663 N HN 0.674 nan 8.380 nan 0.000 0.438 664 E N 0.314 120.500 120.200 -0.024 0.000 2.152 664 E HA -0.113 4.235 4.350 -0.002 0.000 0.192 664 E C 1.749 178.315 176.600 -0.056 0.000 0.983 664 E CA 0.717 57.093 56.400 -0.040 0.000 0.818 664 E CB -0.157 29.519 29.700 -0.041 0.000 0.758 664 E HN 0.563 nan 8.360 nan 0.000 0.467 665 V N -1.035 118.846 119.914 -0.055 0.000 2.453 665 V HA -0.151 3.967 4.120 -0.002 0.000 0.247 665 V C 1.878 177.879 176.094 -0.154 0.000 1.048 665 V CA 1.530 63.766 62.300 -0.106 0.000 1.049 665 V CB -0.457 31.315 31.823 -0.085 0.000 0.672 665 V HN 0.046 nan 8.190 nan 0.000 0.457 666 E N 0.675 120.862 120.200 -0.021 0.000 2.085 666 E HA -0.221 4.127 4.350 -0.002 0.000 0.194 666 E C 2.287 178.918 176.600 0.051 0.000 0.994 666 E CA 1.882 58.349 56.400 0.113 0.000 0.801 666 E CB -0.197 29.610 29.700 0.179 0.000 0.743 666 E HN 0.669 nan 8.360 nan 0.000 0.453 667 K N 0.524 120.921 120.400 -0.005 0.000 2.026 667 K HA -0.160 4.158 4.320 -0.002 0.000 0.208 667 K C 2.115 178.679 176.600 -0.060 0.000 1.048 667 K CA 1.155 57.428 56.287 -0.022 0.000 0.929 667 K CB -0.018 32.455 32.500 -0.046 0.000 0.713 667 K HN -0.142 nan 8.250 nan 0.000 0.439 668 K N 0.808 121.141 120.400 -0.111 0.000 2.076 668 K HA -0.021 4.298 4.320 -0.002 0.000 0.204 668 K C 1.670 178.160 176.600 -0.184 0.000 1.051 668 K CA 1.046 57.257 56.287 -0.128 0.000 0.949 668 K CB 0.193 32.622 32.500 -0.119 0.000 0.726 668 K HN 0.033 nan 8.250 nan 0.000 0.443 669 E N -0.158 119.833 120.200 -0.348 0.000 2.502 669 E HA 0.070 4.418 4.350 -0.002 0.000 0.194 669 E C 1.162 177.564 176.600 -0.330 0.000 1.062 669 E CA 0.299 56.411 56.400 -0.480 0.000 0.867 669 E CB 0.328 29.527 29.700 -0.835 0.000 0.888 669 E HN 0.043 nan 8.360 nan 0.000 0.510 670 S N 0.513 116.147 115.700 -0.110 0.000 2.501 670 S HA 0.135 4.604 4.470 -0.002 0.000 0.220 670 S C 1.723 176.347 174.600 0.039 0.000 0.997 670 S CA -0.052 58.234 58.200 0.144 0.000 0.919 670 S CB 0.259 63.591 63.200 0.220 0.000 0.778 670 S HN 0.209 nan 8.310 nan 0.000 0.523 671 L N 1.114 122.321 121.223 -0.025 0.000 2.084 671 L HA 0.062 4.401 4.340 -0.002 0.000 0.202 671 L C 2.404 179.254 176.870 -0.034 0.000 1.074 671 L CA 1.125 55.943 54.840 -0.036 0.000 0.757 671 L CB -0.300 41.728 42.059 -0.052 0.000 0.918 671 L HN 0.181 nan 8.230 nan 0.000 0.444 672 K N -0.391 119.979 120.400 -0.050 0.000 2.059 672 K HA -0.227 4.091 4.320 -0.002 0.000 0.212 672 K C 2.037 178.640 176.600 0.005 0.000 1.050 672 K CA 2.206 58.471 56.287 -0.036 0.000 0.927 672 K CB -0.046 32.414 32.500 -0.066 0.000 0.714 672 K HN 0.235 nan 8.250 nan 0.000 0.447 673 S N 0.325 116.045 115.700 0.034 0.000 2.356 673 S HA -0.155 4.314 4.470 -0.002 0.000 0.223 673 S C 2.042 176.701 174.600 0.099 0.000 1.032 673 S CA 1.218 59.472 58.200 0.090 0.000 1.005 673 S CB -0.333 62.961 63.200 0.157 0.000 0.867 673 S HN 0.543 nan 8.310 nan 0.000 0.449 674 A N 1.544 124.384 122.820 0.035 0.000 2.019 674 A HA -0.101 4.218 4.320 -0.002 0.000 0.219 674 A C 2.039 179.623 177.584 0.000 0.000 1.164 674 A CA 1.289 53.299 52.037 -0.045 0.000 0.644 674 A CB -0.333 18.597 19.000 -0.118 0.000 0.805 674 A HN 0.447 nan 8.150 nan 0.000 0.449 675 K N -0.491 119.916 120.400 0.013 0.000 1.991 675 K HA -0.114 4.204 4.320 -0.002 0.000 0.207 675 K C 2.071 178.702 176.600 0.052 0.000 1.045 675 K CA 1.822 58.117 56.287 0.013 0.000 0.937 675 K CB -0.360 32.136 32.500 -0.006 0.000 0.720 675 K HN 0.727 nan 8.250 nan 0.000 0.438 676 M N -1.051 118.585 119.600 0.059 0.000 2.557 676 M HA -0.032 4.447 4.480 -0.002 0.000 0.259 676 M C 1.817 178.170 176.300 0.088 0.000 1.086 676 M CA 1.215 56.549 55.300 0.056 0.000 1.096 676 M CB -0.521 32.099 32.600 0.034 0.000 1.424 676 M HN 0.064 nan 8.290 nan 0.000 0.488 677 Y N 2.145 122.431 120.300 -0.023 0.000 2.114 677 Y HA -0.118 4.431 4.550 -0.003 0.000 0.282 677 Y C 0.920 176.814 175.900 -0.010 0.000 1.165 677 Y CA 1.272 59.357 58.100 -0.024 0.000 1.148 677 Y CB 0.001 38.436 38.460 -0.041 0.000 0.972 677 Y HN 0.240 nan 8.280 nan 0.000 0.504 690 P HA 0.437 nan 4.420 nan 0.000 0.268 690 P C -0.607 176.569 177.300 -0.207 0.000 1.208 690 P CA -0.578 62.424 63.100 -0.163 0.000 0.777 690 P CB 0.659 32.264 31.700 -0.158 0.000 0.875 691 I N 1.258 121.717 120.570 -0.186 0.000 2.542 691 I HA 0.254 4.422 4.170 -0.002 0.000 0.278 691 I C -1.385 174.629 176.117 -0.170 0.000 1.069 691 I CA -0.830 60.352 61.300 -0.197 0.000 1.100 691 I CB 0.932 38.843 38.000 -0.150 0.000 1.204 691 I HN -0.084 nan 8.210 nan 0.000 0.470 692 V N 7.636 127.410 119.914 -0.234 0.000 2.439 692 V HA 0.432 4.551 4.120 -0.002 0.000 0.282 692 V C 0.365 176.443 176.094 -0.027 0.000 1.039 692 V CA -0.435 61.785 62.300 -0.133 0.000 0.913 692 V CB 1.548 33.281 31.823 -0.149 0.000 0.983 692 V HN 0.533 nan 8.190 nan 0.000 0.460 693 I N 5.299 125.859 120.570 -0.016 0.000 2.331 693 I HA 0.417 4.586 4.170 -0.002 0.000 0.292 693 I C -0.644 175.460 176.117 -0.022 0.000 0.998 693 I CA -0.257 61.033 61.300 -0.017 0.000 1.267 693 I CB 1.474 39.447 38.000 -0.047 0.000 1.386 693 I HN 0.432 nan 8.210 nan 0.000 0.476 694 I N 7.407 127.945 120.570 -0.054 0.000 2.436 694 I HA 0.319 4.487 4.170 -0.002 0.000 0.289 694 I C -0.177 175.784 176.117 -0.261 0.000 1.010 694 I CA -0.623 60.607 61.300 -0.117 0.000 1.098 694 I CB 1.402 39.302 38.000 -0.165 0.000 1.266 694 I HN 0.314 nan 8.210 nan 0.000 0.434 695 K N 4.944 125.215 120.400 -0.214 0.000 2.144 695 K HA 0.286 4.605 4.320 -0.002 0.000 0.270 695 K C -0.235 176.176 176.600 -0.315 0.000 1.005 695 K CA -0.528 55.590 56.287 -0.281 0.000 0.932 695 K CB 1.079 33.502 32.500 -0.127 0.000 1.021 695 K HN 0.616 nan 8.250 nan 0.000 0.462 696 Q N 0.062 119.528 119.800 -0.557 0.000 2.330 696 Q HA 0.119 4.458 4.340 -0.002 0.000 0.279 696 Q C 0.654 176.634 176.000 -0.032 0.000 1.024 696 Q CA 1.322 56.855 55.803 -0.449 0.000 0.900 696 Q CB 0.220 28.537 28.738 -0.702 0.000 1.221 696 Q HN 0.839 nan 8.270 nan 0.000 0.396 697 G N 3.184 112.119 108.800 0.225 0.000 2.212 697 G HA2 -0.326 3.633 3.960 -0.002 0.000 0.266 697 G HA3 -0.326 3.633 3.960 -0.002 0.000 0.266 697 G C 0.284 175.289 174.900 0.176 0.000 0.978 697 G CA 0.699 45.977 45.100 0.296 0.000 0.632 697 G HN 0.883 nan 8.290 nan 0.000 0.537 698 H N 0.612 119.787 119.070 0.175 0.000 2.475 698 H HA 0.403 4.957 4.556 -0.002 0.000 0.276 698 H C 0.050 175.465 175.328 0.145 0.000 1.126 698 H CA -0.366 55.757 56.048 0.125 0.000 1.023 698 H CB 0.454 30.238 29.762 0.037 0.000 1.669 698 H HN 0.441 nan 8.280 nan 0.000 0.573 699 E N 2.650 123.068 120.200 0.363 0.000 2.324 699 E HA 0.087 4.435 4.350 -0.002 0.000 0.271 699 E C -2.134 174.605 176.600 0.231 0.000 1.028 699 E CA -1.720 54.871 56.400 0.319 0.000 0.890 699 E CB 0.467 30.481 29.700 0.523 0.000 1.004 699 E HN 0.308 nan 8.360 nan 0.000 0.431 700 P HA 0.091 nan 4.420 nan 0.000 0.274 700 P C -2.216 175.147 177.300 0.105 0.000 1.231 700 P CA -1.600 61.594 63.100 0.157 0.000 0.790 700 P CB 0.720 32.534 31.700 0.190 0.000 0.951 701 P HA -0.147 nan 4.420 nan 0.000 0.218 701 P C 1.686 178.995 177.300 0.015 0.000 1.148 701 P CA 1.708 64.815 63.100 0.013 0.000 0.822 701 P CB -0.298 31.418 31.700 0.025 0.000 0.784 702 T N -2.380 112.235 114.554 0.102 0.000 2.881 702 T HA -0.158 4.191 4.350 -0.002 0.000 0.270 702 T C 1.397 176.219 174.700 0.203 0.000 1.068 702 T CA 0.888 63.099 62.100 0.184 0.000 1.131 702 T CB -0.681 68.385 68.868 0.330 0.000 0.871 702 T HN -0.029 nan 8.240 nan 0.000 0.479 703 F N 0.673 120.521 119.950 -0.170 0.000 2.317 703 F HA 0.210 4.736 4.527 -0.002 0.000 0.290 703 F C 2.474 178.222 175.800 -0.087 0.000 1.075 703 F CA 1.090 58.801 58.000 -0.482 0.000 1.380 703 F CB -0.616 37.893 39.000 -0.819 0.000 1.093 703 F HN 0.003 nan 8.300 nan 0.000 0.524 704 T N 0.143 114.514 114.554 -0.305 0.000 2.803 704 T HA -0.106 4.242 4.350 -0.002 0.000 0.269 704 T C 2.069 176.620 174.700 -0.248 0.000 1.052 704 T CA 1.392 63.116 62.100 -0.627 0.000 1.136 704 T CB -0.995 67.364 68.868 -0.848 0.000 0.864 704 T HN 0.478 nan 8.240 nan 0.000 0.467 705 G N -0.331 108.336 108.800 -0.222 0.000 2.448 705 G HA2 -0.179 3.779 3.960 -0.002 0.000 0.219 705 G HA3 -0.179 3.779 3.960 -0.002 0.000 0.219 705 G C 0.996 175.718 174.900 -0.297 0.000 1.127 705 G CA 0.200 45.154 45.100 -0.243 0.000 0.766 705 G HN 0.614 nan 8.290 nan 0.000 0.552 706 W N -0.382 120.803 121.300 -0.191 0.000 3.077 706 W HA 0.406 5.064 4.660 -0.002 0.000 0.245 706 W C -0.182 176.053 176.519 -0.473 0.000 1.316 706 W CA -0.875 56.278 57.345 -0.319 0.000 1.537 706 W CB -0.110 29.107 29.460 -0.405 0.000 1.131 706 W HN -0.083 nan 8.180 nan 0.000 0.695 707 F N 0.926 120.929 119.950 0.089 0.000 2.426 707 F HA 0.289 4.815 4.527 -0.003 0.000 0.348 707 F C 0.179 176.044 175.800 0.108 0.000 1.124 707 F CA -1.598 56.484 58.000 0.136 0.000 1.008 707 F CB 0.674 39.851 39.000 0.296 0.000 1.139 707 F HN -0.436 nan 8.300 nan 0.000 0.452 708 L N 4.448 125.790 121.223 0.198 0.000 2.477 708 L HA 0.553 4.891 4.340 -0.002 0.000 0.272 708 L C 0.602 177.585 176.870 0.188 0.000 1.157 708 L CA 0.811 55.727 54.840 0.127 0.000 0.889 708 L CB -0.534 41.547 42.059 0.037 0.000 1.158 708 L HN 0.881 nan 8.230 nan 0.000 0.473 709 G N 3.587 112.498 108.800 0.184 0.000 2.525 709 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.248 709 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.248 709 G C -0.490 174.625 174.900 0.359 0.000 1.238 709 G CA 0.181 45.403 45.100 0.203 0.000 0.926 709 G HN 1.816 nan 8.290 nan 0.000 0.574 710 W N 0.887 122.206 121.300 0.032 0.000 3.079 710 W HA 0.015 4.673 4.660 -0.003 0.000 0.433 710 W C -1.262 175.239 176.519 -0.030 0.000 1.642 710 W CA -0.051 57.292 57.345 -0.004 0.000 0.477 710 W CB -0.905 28.583 29.460 0.046 0.000 2.855 710 W HN 0.961 nan 8.180 nan 0.000 0.423 711 D N 3.477 123.677 120.400 -0.334 0.000 2.339 711 D HA 0.172 4.810 4.640 -0.002 0.000 0.241 711 D C 0.903 176.933 176.300 -0.451 0.000 1.183 711 D CA 0.617 54.444 54.000 -0.289 0.000 0.859 711 D CB 1.665 42.285 40.800 -0.301 0.000 1.067 711 D HN 0.207 nan 8.370 nan 0.000 0.484 712 S N 2.215 117.843 115.700 -0.120 0.000 2.428 712 S HA -0.139 4.329 4.470 -0.002 0.000 0.230 712 S C 1.738 176.280 174.600 -0.096 0.000 1.014 712 S CA 1.125 59.327 58.200 0.002 0.000 0.957 712 S CB 0.034 63.358 63.200 0.205 0.000 0.784 712 S HN 0.581 nan 8.310 nan 0.000 0.499 713 S N -0.004 115.616 115.700 -0.135 0.000 2.701 713 S HA 0.240 4.708 4.470 -0.002 0.000 0.220 713 S C 1.284 175.757 174.600 -0.210 0.000 0.954 713 S CA -0.115 58.013 58.200 -0.119 0.000 0.936 713 S CB -0.159 62.993 63.200 -0.079 0.000 0.777 713 S HN 0.399 nan 8.310 nan 0.000 0.518 714 K N -0.029 120.116 120.400 -0.425 0.000 2.262 714 K HA 0.143 4.462 4.320 -0.002 0.000 0.200 714 K C -0.087 176.242 176.600 -0.452 0.000 1.049 714 K CA 0.756 56.665 56.287 -0.629 0.000 0.979 714 K CB 0.206 32.017 32.500 -1.148 0.000 0.773 714 K HN 0.741 nan 8.250 nan 0.000 0.474 715 W N 0.000 121.267 121.300 -0.054 0.000 2.388 715 W HA 0.000 4.659 4.660 -0.002 0.000 0.303 715 W CA 0.000 57.351 57.345 0.010 0.000 1.226 715 W CB 0.000 29.493 29.460 0.055 0.000 1.126 715 W HN 0.000 nan 8.180 nan 0.000 0.535