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 2v0v_1_B DATA FIRST_RESID 396 DATA SEQUENCE KSGHEIWEEF SMSFTPAVKE VVEFAKRIPG FRDLSQHDQV NLLKAGTFEV DATA SEQUENCE LMVRFASLFD AKERTVTFLG SKKYSVDDLH SMGAGDLLNS MFEFSEKLNA DATA SEQUENCE LQLSDEEMSL FTAVVLVSAD RSGIENVNSV EALQETLIRA LRTLIMKNHP DATA SEQUENCE NEASIFTKLL LKLPDLRSLN NMHSEELLAF K 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 K HA 0.000 nan 4.320 nan 0.000 0.191 396 K C 0.000 176.622 176.600 0.036 0.000 0.988 396 K CA 0.000 56.325 56.287 0.062 0.000 0.838 396 K CB 0.000 32.531 32.500 0.052 0.000 1.064 397 S N 0.512 116.230 115.700 0.029 0.000 2.477 397 S HA 0.483 4.953 4.470 0.001 0.000 0.261 397 S C 0.843 175.443 174.600 0.001 0.000 1.197 397 S CA -0.355 57.854 58.200 0.016 0.000 1.015 397 S CB -0.334 62.879 63.200 0.022 0.000 1.077 397 S HN 0.484 nan 8.310 nan 0.000 0.505 398 G N -1.187 107.623 108.800 0.016 0.000 2.406 398 G HA2 0.357 4.318 3.960 0.001 0.000 0.251 398 G HA3 0.357 4.318 3.960 0.001 0.000 0.251 398 G C 0.313 175.299 174.900 0.144 0.000 1.271 398 G CA -0.017 45.108 45.100 0.041 0.000 0.859 398 G HN 0.925 nan 8.290 nan 0.000 0.540 399 H N 0.513 119.606 119.070 0.039 0.000 3.641 399 H HA -0.156 4.400 4.556 0.001 0.000 0.193 399 H C 1.258 176.655 175.328 0.115 0.000 1.013 399 H CA 1.837 57.928 56.048 0.071 0.000 1.212 399 H CB -0.572 29.164 29.762 -0.043 0.000 1.089 399 H HN 0.653 nan 8.280 nan 0.000 0.339 400 E N -0.260 120.029 120.200 0.147 0.000 2.476 400 E HA 0.178 4.529 4.350 0.001 0.000 0.199 400 E C 1.577 178.185 176.600 0.014 0.000 1.021 400 E CA 0.188 56.646 56.400 0.097 0.000 0.907 400 E CB 0.321 30.064 29.700 0.072 0.000 0.974 400 E HN 0.322 nan 8.360 nan 0.000 0.489 401 I N 0.155 120.679 120.570 -0.077 0.000 3.428 401 I HA -0.066 4.104 4.170 0.001 0.000 0.286 401 I C 1.500 177.497 176.117 -0.199 0.000 1.287 401 I CA 0.381 61.514 61.300 -0.278 0.000 1.396 401 I CB -0.351 37.289 38.000 -0.600 0.000 1.062 401 I HN 0.352 nan 8.210 nan 0.000 0.471 402 W N 1.598 122.773 121.300 -0.208 0.000 2.425 402 W HA -0.168 4.493 4.660 0.001 0.000 0.277 402 W C 2.097 178.547 176.519 -0.115 0.000 1.231 402 W CA 1.124 58.385 57.345 -0.139 0.000 1.248 402 W CB 0.192 29.518 29.460 -0.223 0.000 1.117 402 W HN 0.252 nan 8.180 nan 0.000 0.568 403 E N 1.008 121.195 120.200 -0.021 0.000 2.023 403 E HA -0.297 4.053 4.350 0.001 0.000 0.196 403 E C 1.763 178.193 176.600 -0.283 0.000 1.003 403 E CA 1.725 58.071 56.400 -0.090 0.000 0.809 403 E CB -0.336 29.349 29.700 -0.026 0.000 0.755 403 E HN 0.046 nan 8.360 nan 0.000 0.449 404 E N 0.058 120.055 120.200 -0.338 0.000 2.153 404 E HA -0.146 4.204 4.350 0.001 0.000 0.194 404 E C 1.771 178.025 176.600 -0.577 0.000 0.988 404 E CA 0.583 56.728 56.400 -0.425 0.000 0.811 404 E CB -0.599 28.837 29.700 -0.441 0.000 0.746 404 E HN 0.278 nan 8.360 nan 0.000 0.466 405 F N 0.585 119.939 119.950 -0.993 0.000 2.163 405 F HA -0.056 4.471 4.527 0.000 0.000 0.297 405 F C 2.492 177.498 175.800 -1.323 0.000 1.094 405 F CA 1.442 58.853 58.000 -0.983 0.000 1.290 405 F CB -1.040 37.417 39.000 -0.906 0.000 1.017 405 F HN 0.008 nan 8.300 nan 0.000 0.483 406 S N 0.399 115.308 115.700 -1.319 0.000 2.400 406 S HA -0.247 4.224 4.470 0.001 0.000 0.234 406 S C 1.956 175.892 174.600 -1.107 0.000 1.049 406 S CA 1.802 59.261 58.200 -1.236 0.000 1.039 406 S CB -0.400 62.549 63.200 -0.419 0.000 0.856 406 S HN 0.417 nan 8.310 nan 0.000 0.465 407 M N 0.755 119.921 119.600 -0.724 0.000 2.722 407 M HA 0.099 4.580 4.480 0.001 0.000 0.238 407 M C 1.688 177.694 176.300 -0.489 0.000 1.098 407 M CA 0.405 55.426 55.300 -0.465 0.000 1.062 407 M CB -0.715 31.720 32.600 -0.275 0.000 1.573 407 M HN 0.247 nan 8.290 nan 0.000 0.531 408 S N 0.666 115.861 115.700 -0.842 0.000 2.431 408 S HA 0.119 4.589 4.470 0.001 0.000 0.210 408 S C 1.469 175.848 174.600 -0.367 0.000 1.013 408 S CA 0.244 58.111 58.200 -0.555 0.000 0.920 408 S CB -0.188 62.639 63.200 -0.621 0.000 0.882 408 S HN 0.413 nan 8.310 nan 0.000 0.567 409 F N 2.144 121.922 119.950 -0.286 0.000 2.015 409 F HA -0.202 4.325 4.527 0.000 0.000 0.297 409 F C 2.815 178.558 175.800 -0.096 0.000 1.141 409 F CA 1.443 59.366 58.000 -0.127 0.000 1.192 409 F CB -1.903 36.919 39.000 -0.296 0.000 0.957 409 F HN 0.088 nan 8.300 nan 0.000 0.491 410 T N 1.181 115.793 114.554 0.096 0.000 2.620 410 T HA -0.149 4.201 4.350 0.001 0.000 0.267 410 T C -0.639 174.078 174.700 0.028 0.000 1.044 410 T CA 2.226 64.361 62.100 0.058 0.000 1.161 410 T CB -1.284 67.601 68.868 0.029 0.000 0.862 410 T HN 0.190 nan 8.240 nan 0.000 0.438 411 P HA 0.438 nan 4.420 nan 0.000 0.258 411 P C 0.097 177.398 177.300 0.002 0.000 1.416 411 P CA 0.253 63.350 63.100 -0.006 0.000 0.927 411 P CB 0.078 31.761 31.700 -0.027 0.000 1.444 412 A N -0.507 122.328 122.820 0.025 0.000 2.108 412 A HA 0.144 4.464 4.320 0.001 0.000 0.206 412 A C 1.914 179.503 177.584 0.009 0.000 1.212 412 A CA 0.380 52.434 52.037 0.029 0.000 0.843 412 A CB -0.660 18.408 19.000 0.113 0.000 0.902 412 A HN -0.002 nan 8.150 nan 0.000 0.477 413 V N 0.585 120.525 119.914 0.043 0.000 2.515 413 V HA -0.181 3.939 4.120 0.001 0.000 0.250 413 V C 2.528 178.635 176.094 0.022 0.000 1.058 413 V CA 2.288 64.613 62.300 0.042 0.000 1.064 413 V CB -0.453 31.411 31.823 0.068 0.000 0.675 413 V HN 0.469 nan 8.190 nan 0.000 0.461 414 K N 1.025 121.435 120.400 0.018 0.000 2.007 414 K HA -0.127 4.193 4.320 0.001 0.000 0.206 414 K C 2.198 178.804 176.600 0.009 0.000 1.047 414 K CA 1.490 57.786 56.287 0.015 0.000 0.937 414 K CB -0.504 32.004 32.500 0.014 0.000 0.718 414 K HN 0.582 nan 8.250 nan 0.000 0.438 415 E N 0.651 120.851 120.200 0.001 0.000 2.086 415 E HA -0.195 4.155 4.350 0.001 0.000 0.200 415 E C 2.086 178.698 176.600 0.020 0.000 1.012 415 E CA 1.662 58.063 56.400 0.003 0.000 0.812 415 E CB -1.092 28.593 29.700 -0.026 0.000 0.743 415 E HN 0.114 nan 8.360 nan 0.000 0.453 416 V N 1.740 121.645 119.914 -0.016 0.000 2.317 416 V HA -0.243 3.877 4.120 0.001 0.000 0.251 416 V C 2.670 178.781 176.094 0.028 0.000 1.065 416 V CA 1.788 64.086 62.300 -0.004 0.000 1.049 416 V CB -0.500 31.299 31.823 -0.041 0.000 0.651 416 V HN 0.108 nan 8.190 nan 0.000 0.450 417 V N -0.765 119.151 119.914 0.003 0.000 2.548 417 V HA -0.120 4.000 4.120 0.001 0.000 0.249 417 V C 2.529 178.604 176.094 -0.032 0.000 1.055 417 V CA 1.476 63.763 62.300 -0.020 0.000 1.065 417 V CB -0.427 31.400 31.823 0.006 0.000 0.681 417 V HN 0.523 nan 8.190 nan 0.000 0.462 418 E N -0.278 119.925 120.200 0.005 0.000 2.028 418 E HA -0.179 4.171 4.350 0.001 0.000 0.190 418 E C 1.992 178.592 176.600 0.001 0.000 0.984 418 E CA 1.270 57.674 56.400 0.007 0.000 0.800 418 E CB -0.564 29.152 29.700 0.027 0.000 0.758 418 E HN 0.566 nan 8.360 nan 0.000 0.448 419 F N 1.961 121.846 119.950 -0.110 0.000 2.087 419 F HA -0.276 4.253 4.527 0.002 0.000 0.299 419 F C 2.178 177.861 175.800 -0.195 0.000 1.100 419 F CA 1.897 59.822 58.000 -0.124 0.000 1.226 419 F CB -0.435 38.493 39.000 -0.119 0.000 0.983 419 F HN 0.011 nan 8.300 nan 0.000 0.479 420 A N 0.175 122.825 122.820 -0.284 0.000 2.032 420 A HA -0.252 4.069 4.320 0.001 0.000 0.221 420 A C 2.169 179.335 177.584 -0.697 0.000 1.165 420 A CA 2.075 53.682 52.037 -0.715 0.000 0.645 420 A CB -0.699 17.826 19.000 -0.791 0.000 0.807 420 A HN 0.590 nan 8.150 nan 0.000 0.453 421 K N -0.953 119.254 120.400 -0.321 0.000 2.243 421 K HA 0.034 4.354 4.320 0.001 0.000 0.201 421 K C 1.923 178.454 176.600 -0.115 0.000 1.051 421 K CA 0.732 56.950 56.287 -0.115 0.000 0.970 421 K CB -0.016 32.463 32.500 -0.036 0.000 0.755 421 K HN 0.395 nan 8.250 nan 0.000 0.465 422 R N 0.885 121.254 120.500 -0.218 0.000 2.236 422 R HA 0.109 4.450 4.340 0.001 0.000 0.208 422 R C 0.498 176.641 176.300 -0.261 0.000 1.036 422 R CA 0.218 56.193 56.100 -0.209 0.000 1.001 422 R CB -0.213 29.958 30.300 -0.215 0.000 0.896 422 R HN 0.107 nan 8.270 nan 0.000 0.464 423 I N 3.607 123.956 120.570 -0.367 0.000 2.664 423 I HA -0.001 4.169 4.170 0.001 0.000 0.284 423 I C -2.054 174.031 176.117 -0.054 0.000 1.154 423 I CA -1.749 59.395 61.300 -0.260 0.000 1.402 423 I CB 0.366 38.229 38.000 -0.229 0.000 1.395 423 I HN -0.258 nan 8.210 nan 0.000 0.545 424 P HA 0.017 nan 4.420 nan 0.000 0.262 424 P C 0.644 177.965 177.300 0.035 0.000 1.199 424 P CA 0.508 63.608 63.100 -0.000 0.000 0.763 424 P CB 0.464 32.162 31.700 -0.003 0.000 0.790 425 G N 2.418 111.243 108.800 0.041 0.000 2.198 425 G HA2 -0.325 3.636 3.960 0.001 0.000 0.257 425 G HA3 -0.325 3.636 3.960 0.001 0.000 0.257 425 G C 0.371 175.307 174.900 0.060 0.000 1.042 425 G CA -0.056 45.066 45.100 0.036 0.000 0.791 425 G HN 0.484 nan 8.290 nan 0.000 0.502 426 F N 1.059 120.984 119.950 -0.042 0.000 2.220 426 F HA 0.162 4.689 4.527 -0.001 0.000 0.290 426 F C 2.472 178.258 175.800 -0.022 0.000 1.080 426 F CA 1.474 59.452 58.000 -0.037 0.000 1.318 426 F CB 0.033 38.996 39.000 -0.061 0.000 1.063 426 F HN 0.181 nan 8.300 nan 0.000 0.498 427 R N 0.225 120.811 120.500 0.143 0.000 2.357 427 R HA -0.033 4.307 4.340 0.001 0.000 0.202 427 R C 0.425 176.723 176.300 -0.002 0.000 1.047 427 R CA 1.105 57.247 56.100 0.070 0.000 1.034 427 R CB -1.351 28.996 30.300 0.079 0.000 0.875 427 R HN 0.254 nan 8.270 nan 0.000 0.473 428 D N 0.367 120.750 120.400 -0.028 0.000 2.342 428 D HA 0.132 4.772 4.640 0.001 0.000 0.221 428 D C 0.042 176.299 176.300 -0.072 0.000 1.101 428 D CA 0.091 54.069 54.000 -0.036 0.000 0.837 428 D CB 0.336 41.124 40.800 -0.021 0.000 0.938 428 D HN 0.215 nan 8.370 nan 0.000 0.508 429 L N 0.639 121.784 121.223 -0.129 0.000 2.358 429 L HA 0.241 4.581 4.340 0.001 0.000 0.268 429 L C 0.943 177.750 176.870 -0.105 0.000 1.032 429 L CA -0.886 53.857 54.840 -0.161 0.000 0.805 429 L CB 1.382 43.249 42.059 -0.320 0.000 1.253 429 L HN -0.130 nan 8.230 nan 0.000 0.452 430 S N -0.097 115.559 115.700 -0.073 0.000 2.549 430 S HA 0.020 4.490 4.470 0.001 0.000 0.279 430 S C 0.616 175.210 174.600 -0.011 0.000 1.321 430 S CA -0.482 57.703 58.200 -0.026 0.000 1.054 430 S CB 1.475 64.672 63.200 -0.005 0.000 0.899 430 S HN 0.673 nan 8.310 nan 0.000 0.497 431 Q N 1.817 121.625 119.800 0.015 0.000 2.112 431 Q HA -0.251 4.089 4.340 0.001 0.000 0.206 431 Q C 1.791 177.821 176.000 0.049 0.000 0.987 431 Q CA 2.589 58.409 55.803 0.027 0.000 0.858 431 Q CB -0.741 28.020 28.738 0.039 0.000 0.905 431 Q HN 1.053 nan 8.270 nan 0.000 0.420 432 H N -0.378 118.681 119.070 -0.019 0.000 2.265 432 H HA -0.152 4.404 4.556 0.000 0.000 0.295 432 H C 1.338 176.654 175.328 -0.020 0.000 1.084 432 H CA 2.328 58.369 56.048 -0.011 0.000 1.261 432 H CB -0.214 29.540 29.762 -0.013 0.000 1.360 432 H HN 0.349 nan 8.280 nan 0.000 0.487 433 D N -0.150 120.323 120.400 0.121 0.000 2.149 433 D HA -0.152 4.488 4.640 0.001 0.000 0.198 433 D C 2.277 178.511 176.300 -0.109 0.000 0.990 433 D CA 1.399 55.407 54.000 0.014 0.000 0.839 433 D CB -0.205 40.590 40.800 -0.009 0.000 0.948 433 D HN 0.628 nan 8.370 nan 0.000 0.460 434 Q N -0.129 119.590 119.800 -0.136 0.000 1.994 434 Q HA -0.033 4.308 4.340 0.001 0.000 0.198 434 Q C 2.369 178.431 176.000 0.103 0.000 0.976 434 Q CA 0.623 56.332 55.803 -0.157 0.000 0.828 434 Q CB -0.266 28.419 28.738 -0.088 0.000 0.894 434 Q HN 0.078 nan 8.270 nan 0.000 0.432 435 V N 1.786 121.732 119.914 0.053 0.000 2.392 435 V HA -0.299 3.821 4.120 0.001 0.000 0.249 435 V C 1.321 177.409 176.094 -0.010 0.000 1.059 435 V CA 2.120 64.443 62.300 0.038 0.000 1.051 435 V CB -0.494 31.326 31.823 -0.005 0.000 0.658 435 V HN 0.396 nan 8.190 nan 0.000 0.455 436 N N -0.583 118.058 118.700 -0.099 0.000 2.270 436 N HA -0.074 4.667 4.740 0.001 0.000 0.181 436 N C 1.427 176.937 175.510 0.001 0.000 1.016 436 N CA 0.617 53.600 53.050 -0.112 0.000 0.870 436 N CB -0.203 38.130 38.487 -0.257 0.000 0.979 436 N HN 0.233 nan 8.380 nan 0.000 0.431 437 L N 0.405 121.665 121.223 0.061 0.000 2.141 437 L HA 0.036 4.376 4.340 0.001 0.000 0.209 437 L C 1.665 178.646 176.870 0.185 0.000 1.094 437 L CA 1.283 56.214 54.840 0.151 0.000 0.763 437 L CB -0.731 41.474 42.059 0.242 0.000 0.908 437 L HN 0.277 nan 8.230 nan 0.000 0.437 438 L N -1.499 119.834 121.223 0.184 0.000 2.202 438 L HA -0.137 4.204 4.340 0.001 0.000 0.205 438 L C 2.451 179.371 176.870 0.082 0.000 1.083 438 L CA 0.536 55.453 54.840 0.128 0.000 0.790 438 L CB -0.187 41.948 42.059 0.127 0.000 0.942 438 L HN 0.163 nan 8.230 nan 0.000 0.452 439 K N 0.596 121.031 120.400 0.060 0.000 1.978 439 K HA -0.192 4.128 4.320 0.001 0.000 0.214 439 K C 1.998 178.626 176.600 0.047 0.000 1.049 439 K CA 1.754 58.065 56.287 0.039 0.000 0.939 439 K CB -0.212 32.291 32.500 0.004 0.000 0.721 439 K HN 0.238 nan 8.250 nan 0.000 0.441 440 A N -0.647 122.198 122.820 0.041 0.000 2.121 440 A HA 0.020 4.340 4.320 0.001 0.000 0.218 440 A C 1.638 179.263 177.584 0.069 0.000 1.154 440 A CA 1.586 53.647 52.037 0.041 0.000 0.679 440 A CB -0.203 18.817 19.000 0.032 0.000 0.795 440 A HN 0.557 nan 8.150 nan 0.000 0.458 441 G N -3.087 105.766 108.800 0.088 0.000 4.213 441 G HA2 0.224 4.184 3.960 0.001 0.000 0.274 441 G HA3 0.224 4.184 3.960 0.001 0.000 0.274 441 G C 0.824 175.783 174.900 0.097 0.000 1.033 441 G CA 0.827 45.987 45.100 0.100 0.000 0.822 441 G HN 0.204 nan 8.290 nan 0.000 0.432 442 T N 0.817 115.433 114.554 0.104 0.000 2.881 442 T HA -0.069 4.281 4.350 0.001 0.000 0.270 442 T C 1.751 176.517 174.700 0.110 0.000 1.068 442 T CA 0.820 62.967 62.100 0.079 0.000 1.131 442 T CB -0.199 68.718 68.868 0.080 0.000 0.871 442 T HN 0.269 nan 8.240 nan 0.000 0.479 443 F N 2.158 122.121 119.950 0.022 0.000 2.010 443 F HA -0.132 4.395 4.527 0.001 0.000 0.296 443 F C 2.300 178.111 175.800 0.019 0.000 1.146 443 F CA 1.689 59.718 58.000 0.047 0.000 1.181 443 F CB -0.540 38.492 39.000 0.053 0.000 0.965 443 F HN 0.152 nan 8.300 nan 0.000 0.480 444 E N -0.301 119.976 120.200 0.128 0.000 2.108 444 E HA -0.283 4.067 4.350 0.001 0.000 0.203 444 E C 2.184 178.704 176.600 -0.134 0.000 1.022 444 E CA 2.129 58.516 56.400 -0.022 0.000 0.823 444 E CB -0.561 29.166 29.700 0.045 0.000 0.744 444 E HN 0.340 nan 8.360 nan 0.000 0.456 445 V N 1.369 121.212 119.914 -0.117 0.000 2.295 445 V HA -0.264 3.857 4.120 0.001 0.000 0.246 445 V C 2.369 178.304 176.094 -0.264 0.000 1.049 445 V CA 1.477 63.666 62.300 -0.185 0.000 1.024 445 V CB -0.533 31.197 31.823 -0.156 0.000 0.648 445 V HN 0.301 nan 8.190 nan 0.000 0.447 446 L N -1.276 119.775 121.223 -0.287 0.000 2.043 446 L HA -0.287 4.053 4.340 0.001 0.000 0.212 446 L C 2.584 179.142 176.870 -0.520 0.000 1.075 446 L CA 1.866 56.409 54.840 -0.495 0.000 0.752 446 L CB -0.469 41.438 42.059 -0.253 0.000 0.891 446 L HN 0.353 nan 8.230 nan 0.000 0.432 447 M N -0.863 118.553 119.600 -0.307 0.000 2.117 447 M HA -0.162 4.319 4.480 0.001 0.000 0.262 447 M C 2.077 178.429 176.300 0.086 0.000 1.065 447 M CA 1.540 56.764 55.300 -0.126 0.000 1.114 447 M CB -0.446 31.939 32.600 -0.358 0.000 1.361 447 M HN -0.038 nan 8.290 nan 0.000 0.408 448 V N -0.573 119.362 119.914 0.035 0.000 2.343 448 V HA -0.251 3.870 4.120 0.001 0.000 0.247 448 V C 2.528 178.643 176.094 0.036 0.000 1.051 448 V CA 1.643 64.060 62.300 0.196 0.000 1.036 448 V CB -0.697 31.151 31.823 0.040 0.000 0.654 448 V HN 0.417 nan 8.190 nan 0.000 0.451 449 R N -0.826 119.552 120.500 -0.203 0.000 2.148 449 R HA -0.079 4.262 4.340 0.001 0.000 0.227 449 R C 1.939 178.119 176.300 -0.200 0.000 1.103 449 R CA 1.307 57.233 56.100 -0.290 0.000 0.983 449 R CB -0.183 29.826 30.300 -0.485 0.000 0.874 449 R HN 0.516 nan 8.270 nan 0.000 0.451 450 F N -0.107 119.895 119.950 0.086 0.000 2.811 450 F HA 0.193 4.720 4.527 0.001 0.000 0.301 450 F C 2.121 178.039 175.800 0.197 0.000 1.151 450 F CA 0.086 58.143 58.000 0.095 0.000 1.412 450 F CB -0.596 38.480 39.000 0.126 0.000 1.113 450 F HN -0.006 nan 8.300 nan 0.000 0.579 451 A N 0.515 123.531 122.820 0.326 0.000 1.917 451 A HA -0.277 4.044 4.320 0.001 0.000 0.219 451 A C 2.448 180.172 177.584 0.234 0.000 1.182 451 A CA 2.275 54.477 52.037 0.275 0.000 0.633 451 A CB -1.272 17.790 19.000 0.103 0.000 0.819 451 A HN 0.402 nan 8.150 nan 0.000 0.448 452 S N -0.373 115.403 115.700 0.126 0.000 2.528 452 S HA -0.043 4.427 4.470 0.001 0.000 0.244 452 S C 1.557 176.165 174.600 0.014 0.000 0.982 452 S CA 1.395 59.629 58.200 0.056 0.000 0.953 452 S CB -0.628 62.583 63.200 0.017 0.000 0.754 452 S HN 0.490 nan 8.310 nan 0.000 0.529 453 L N -1.044 120.169 121.223 -0.017 0.000 2.375 453 L HA 0.340 4.681 4.340 0.001 0.000 0.215 453 L C 0.247 176.856 176.870 -0.436 0.000 1.108 453 L CA 0.133 54.780 54.840 -0.321 0.000 0.830 453 L CB -0.153 41.544 42.059 -0.603 0.000 0.959 453 L HN 0.263 nan 8.230 nan 0.000 0.457 454 F N -0.465 119.456 119.950 -0.048 0.000 2.403 454 F HA 0.358 4.885 4.527 0.000 0.000 0.326 454 F C 0.312 176.131 175.800 0.032 0.000 1.081 454 F CA -0.769 57.242 58.000 0.018 0.000 1.041 454 F CB 0.848 39.942 39.000 0.157 0.000 1.234 454 F HN -0.210 nan 8.300 nan 0.000 0.503 455 D N 0.584 121.155 120.400 0.285 0.000 2.478 455 D HA 0.296 4.936 4.640 0.001 0.000 0.240 455 D C -0.001 176.456 176.300 0.261 0.000 1.364 455 D CA -0.320 53.789 54.000 0.181 0.000 0.987 455 D CB 1.872 42.722 40.800 0.083 0.000 1.328 455 D HN 0.617 nan 8.370 nan 0.000 0.584 456 A N 3.933 126.896 122.820 0.238 0.000 2.172 456 A HA -0.104 4.216 4.320 0.001 0.000 0.216 456 A C 1.756 179.458 177.584 0.196 0.000 1.154 456 A CA 1.074 53.294 52.037 0.305 0.000 0.701 456 A CB 0.044 19.082 19.000 0.064 0.000 0.789 456 A HN 0.477 nan 8.150 nan 0.000 0.465 457 K N -0.023 120.447 120.400 0.117 0.000 2.001 457 K HA -0.053 4.268 4.320 0.001 0.000 0.208 457 K C 1.795 178.433 176.600 0.064 0.000 1.048 457 K CA 1.503 57.832 56.287 0.070 0.000 0.932 457 K CB -0.147 32.379 32.500 0.043 0.000 0.715 457 K HN 0.240 nan 8.250 nan 0.000 0.437 458 E N 0.146 120.383 120.200 0.061 0.000 2.299 458 E HA 0.099 4.449 4.350 0.001 0.000 0.193 458 E C -0.296 176.325 176.600 0.035 0.000 0.998 458 E CA 0.203 56.626 56.400 0.038 0.000 0.851 458 E CB 0.218 29.930 29.700 0.020 0.000 0.795 458 E HN 0.142 nan 8.360 nan 0.000 0.492 459 R N 0.092 120.635 120.500 0.072 0.000 3.654 459 R HA -0.113 4.227 4.340 0.001 0.000 0.302 459 R C -0.638 175.600 176.300 -0.104 0.000 1.166 459 R CA 0.923 57.027 56.100 0.006 0.000 0.810 459 R CB -2.582 27.694 30.300 -0.040 0.000 1.323 459 R HN 0.291 nan 8.270 nan 0.000 0.478 460 T N -3.235 111.324 114.554 0.007 0.000 2.855 460 T HA 0.602 4.952 4.350 0.001 0.000 0.281 460 T C -0.064 174.612 174.700 -0.041 0.000 1.007 460 T CA -0.764 61.325 62.100 -0.019 0.000 1.009 460 T CB 2.616 71.471 68.868 -0.022 0.000 0.983 460 T HN 0.037 nan 8.240 nan 0.000 0.455 461 V N 2.821 122.634 119.914 -0.168 0.000 2.384 461 V HA 0.552 4.673 4.120 0.001 0.000 0.287 461 V C -0.362 175.389 176.094 -0.571 0.000 1.020 461 V CA -0.269 61.683 62.300 -0.579 0.000 0.850 461 V CB 1.432 32.662 31.823 -0.988 0.000 0.987 461 V HN 1.172 nan 8.190 nan 0.000 0.436 462 T N 8.338 122.550 114.554 -0.569 0.000 2.767 462 T HA 0.554 4.905 4.350 0.001 0.000 0.288 462 T C -0.575 173.789 174.700 -0.560 0.000 0.963 462 T CA 0.153 62.006 62.100 -0.411 0.000 1.019 462 T CB 0.473 69.205 68.868 -0.227 0.000 0.923 462 T HN 0.436 nan 8.240 nan 0.000 0.468 463 F N 1.720 121.573 119.950 -0.161 0.000 2.397 463 F HA 0.449 4.977 4.527 0.001 0.000 0.331 463 F C 0.434 176.165 175.800 -0.115 0.000 1.090 463 F CA -1.414 56.496 58.000 -0.150 0.000 1.065 463 F CB 0.597 39.529 39.000 -0.112 0.000 1.184 463 F HN 0.260 nan 8.300 nan 0.000 0.499 464 L N 2.705 123.974 121.223 0.076 0.000 2.654 464 L HA 0.260 4.600 4.340 0.001 0.000 0.271 464 L C 0.907 177.783 176.870 0.008 0.000 1.169 464 L CA 0.952 55.802 54.840 0.018 0.000 0.947 464 L CB -0.426 41.636 42.059 0.005 0.000 1.232 464 L HN 0.873 nan 8.230 nan 0.000 0.486 465 G N 2.173 110.970 108.800 -0.005 0.000 2.163 465 G HA2 -0.264 3.696 3.960 0.001 0.000 0.213 465 G HA3 -0.264 3.696 3.960 0.001 0.000 0.213 465 G C 0.695 175.588 174.900 -0.012 0.000 0.991 465 G CA 0.619 45.712 45.100 -0.012 0.000 0.653 465 G HN 1.065 nan 8.290 nan 0.000 0.518 466 S N -1.295 114.398 115.700 -0.011 0.000 3.002 466 S HA -0.290 4.180 4.470 0.001 0.000 0.289 466 S C 1.022 175.587 174.600 -0.059 0.000 1.309 466 S CA 2.602 60.778 58.200 -0.040 0.000 1.195 466 S CB -1.147 62.025 63.200 -0.046 0.000 1.433 466 S HN 1.087 nan 8.310 nan 0.000 0.711 467 K N 1.921 122.299 120.400 -0.036 0.000 1.981 467 K HA 0.113 4.433 4.320 0.001 0.000 0.220 467 K C 0.501 176.955 176.600 -0.243 0.000 1.176 467 K CA 0.196 56.401 56.287 -0.138 0.000 1.181 467 K CB 0.074 32.512 32.500 -0.103 0.000 1.218 467 K HN 0.394 nan 8.250 nan 0.000 0.260 468 K N 0.693 120.940 120.400 -0.256 0.000 2.286 468 K HA 0.025 4.345 4.320 0.001 0.000 0.256 468 K C -0.124 176.217 176.600 -0.431 0.000 0.999 468 K CA 0.621 56.773 56.287 -0.225 0.000 0.908 468 K CB 0.301 32.711 32.500 -0.151 0.000 0.981 468 K HN 0.273 nan 8.250 nan 0.000 0.500 469 Y N -0.930 119.387 120.300 0.028 0.000 2.984 469 Y HA 0.274 4.825 4.550 0.000 0.000 0.129 469 Y C -0.494 175.402 175.900 -0.007 0.000 0.904 469 Y CA -0.036 58.089 58.100 0.042 0.000 1.892 469 Y CB 0.637 39.170 38.460 0.121 0.000 1.267 469 Y HN 0.608 nan 8.280 nan 0.000 0.255 470 S N -0.786 115.017 115.700 0.171 0.000 3.135 470 S HA 0.025 4.495 4.470 0.001 0.000 0.221 470 S C -0.226 174.374 174.600 -0.000 0.000 0.534 470 S CA 0.009 58.236 58.200 0.045 0.000 0.724 470 S CB -0.626 62.609 63.200 0.058 0.000 0.890 470 S HN 0.852 nan 8.310 nan 0.000 0.669 471 V N 0.854 120.669 119.914 -0.165 0.000 2.878 471 V HA 0.189 4.310 4.120 0.001 0.000 0.250 471 V C 1.995 178.007 176.094 -0.138 0.000 1.075 471 V CA 1.632 63.803 62.300 -0.216 0.000 1.096 471 V CB -0.706 30.745 31.823 -0.621 0.000 0.724 471 V HN 0.882 nan 8.190 nan 0.000 0.467 472 D N 1.709 122.029 120.400 -0.132 0.000 2.200 472 D HA -0.236 4.404 4.640 0.001 0.000 0.192 472 D C 1.630 177.935 176.300 0.009 0.000 1.008 472 D CA 2.257 56.228 54.000 -0.049 0.000 0.872 472 D CB -0.086 40.698 40.800 -0.026 0.000 0.923 472 D HN 0.633 nan 8.370 nan 0.000 0.447 473 D N -0.353 120.058 120.400 0.018 0.000 2.367 473 D HA 0.037 4.678 4.640 0.001 0.000 0.207 473 D C 2.353 178.680 176.300 0.044 0.000 1.034 473 D CA -0.193 53.830 54.000 0.040 0.000 0.861 473 D CB 0.467 41.293 40.800 0.043 0.000 0.943 473 D HN 0.246 nan 8.370 nan 0.000 0.515 474 L N 0.967 122.213 121.223 0.038 0.000 1.956 474 L HA -0.266 4.075 4.340 0.001 0.000 0.216 474 L C 2.609 179.537 176.870 0.096 0.000 1.073 474 L CA 1.599 56.471 54.840 0.053 0.000 0.762 474 L CB -0.760 41.330 42.059 0.052 0.000 0.889 474 L HN 0.261 nan 8.230 nan 0.000 0.433 475 H N -0.020 119.058 119.070 0.013 0.000 2.325 475 H HA -0.237 4.319 4.556 0.001 0.000 0.293 475 H C 2.411 177.752 175.328 0.022 0.000 1.106 475 H CA 2.127 58.190 56.048 0.024 0.000 1.247 475 H CB 0.226 30.003 29.762 0.025 0.000 1.359 475 H HN 0.498 nan 8.280 nan 0.000 0.488 476 S N 0.417 116.126 115.700 0.015 0.000 2.356 476 S HA -0.162 4.309 4.470 0.001 0.000 0.223 476 S C 2.167 176.747 174.600 -0.032 0.000 1.032 476 S CA 1.408 59.584 58.200 -0.039 0.000 1.005 476 S CB -0.297 62.908 63.200 0.009 0.000 0.867 476 S HN 0.308 nan 8.310 nan 0.000 0.449 477 M N 1.130 120.732 119.600 0.003 0.000 2.394 477 M HA 0.167 4.647 4.480 0.001 0.000 0.264 477 M C 1.763 178.066 176.300 0.006 0.000 1.073 477 M CA 1.087 56.389 55.300 0.003 0.000 1.111 477 M CB -1.913 30.687 32.600 -0.001 0.000 1.401 477 M HN 0.690 nan 8.290 nan 0.000 0.448 478 G N 0.538 109.343 108.800 0.008 0.000 2.256 478 G HA2 -0.192 3.768 3.960 0.001 0.000 0.272 478 G HA3 -0.192 3.768 3.960 0.001 0.000 0.272 478 G C 0.849 175.791 174.900 0.070 0.000 1.076 478 G CA 0.448 45.561 45.100 0.021 0.000 0.882 478 G HN 0.631 nan 8.290 nan 0.000 0.497 479 A N -0.541 122.326 122.820 0.078 0.000 2.208 479 A HA 0.660 4.980 4.320 0.001 0.000 0.209 479 A C 1.902 179.567 177.584 0.135 0.000 1.161 479 A CA 1.552 53.657 52.037 0.115 0.000 0.782 479 A CB -0.058 19.001 19.000 0.099 0.000 0.816 479 A HN 2.674 nan 8.150 nan 0.000 0.477 480 G N -0.609 108.256 108.800 0.108 0.000 2.674 480 G HA2 -0.013 3.947 3.960 0.001 0.000 0.686 480 G HA3 -0.013 3.947 3.960 0.001 0.000 0.686 480 G C -0.429 174.525 174.900 0.090 0.000 1.195 480 G CA -0.135 45.016 45.100 0.084 0.000 0.776 480 G HN 0.072 nan 8.290 nan 0.000 0.654 481 D N 0.084 120.532 120.400 0.081 0.000 2.350 481 D HA -0.021 4.619 4.640 0.001 0.000 0.216 481 D C 2.431 178.691 176.300 -0.067 0.000 0.968 481 D CA 0.742 54.791 54.000 0.081 0.000 0.894 481 D CB 0.148 41.060 40.800 0.186 0.000 0.909 481 D HN 0.334 nan 8.370 nan 0.000 0.520 482 L N 0.339 121.420 121.223 -0.238 0.000 1.973 482 L HA -0.059 4.282 4.340 0.001 0.000 0.208 482 L C 1.936 178.842 176.870 0.060 0.000 1.073 482 L CA 1.549 56.237 54.840 -0.253 0.000 0.746 482 L CB -0.836 41.203 42.059 -0.032 0.000 0.891 482 L HN 0.016 nan 8.230 nan 0.000 0.433 483 L N 0.227 121.558 121.223 0.179 0.000 2.131 483 L HA -0.231 4.110 4.340 0.001 0.000 0.210 483 L C 2.502 179.460 176.870 0.147 0.000 1.092 483 L CA 1.493 56.441 54.840 0.181 0.000 0.759 483 L CB -0.818 41.383 42.059 0.237 0.000 0.903 483 L HN 0.582 nan 8.230 nan 0.000 0.435 484 N N -0.335 118.441 118.700 0.127 0.000 2.058 484 N HA -0.193 4.547 4.740 0.001 0.000 0.191 484 N C 1.841 177.414 175.510 0.106 0.000 1.037 484 N CA 1.953 55.080 53.050 0.128 0.000 0.848 484 N CB 0.045 38.615 38.487 0.140 0.000 1.021 484 N HN 0.181 nan 8.380 nan 0.000 0.422 485 S N 0.710 116.458 115.700 0.081 0.000 2.383 485 S HA 0.018 4.488 4.470 0.001 0.000 0.227 485 S C 2.115 176.744 174.600 0.049 0.000 1.026 485 S CA 0.866 59.111 58.200 0.075 0.000 0.981 485 S CB -0.111 63.144 63.200 0.092 0.000 0.818 485 S HN 0.357 nan 8.310 nan 0.000 0.472 486 M N 0.036 119.649 119.600 0.022 0.000 2.065 486 M HA -0.154 4.326 4.480 0.001 0.000 0.259 486 M C 1.994 178.108 176.300 -0.311 0.000 1.069 486 M CA 1.681 56.966 55.300 -0.024 0.000 1.110 486 M CB -0.685 31.936 32.600 0.035 0.000 1.328 486 M HN 0.347 nan 8.290 nan 0.000 0.405 487 F N 2.039 121.537 119.950 -0.754 0.000 2.043 487 F HA -0.284 4.244 4.527 0.001 0.000 0.297 487 F C 2.287 177.858 175.800 -0.382 0.000 1.118 487 F CA 2.260 59.727 58.000 -0.888 0.000 1.202 487 F CB -0.657 38.040 39.000 -0.505 0.000 0.965 487 F HN 0.240 nan 8.300 nan 0.000 0.482 488 E N -0.668 119.343 120.200 -0.315 0.000 2.130 488 E HA -0.303 4.048 4.350 0.001 0.000 0.196 488 E C 2.232 178.695 176.600 -0.229 0.000 0.998 488 E CA 1.820 58.041 56.400 -0.298 0.000 0.806 488 E CB -1.066 28.593 29.700 -0.069 0.000 0.738 488 E HN 0.586 nan 8.360 nan 0.000 0.459 489 F N 2.897 122.697 119.950 -0.251 0.000 2.074 489 F HA -0.145 4.383 4.527 0.000 0.000 0.293 489 F C 2.607 178.296 175.800 -0.185 0.000 1.116 489 F CA 1.763 59.665 58.000 -0.163 0.000 1.212 489 F CB -0.542 38.411 39.000 -0.078 0.000 0.998 489 F HN -0.015 nan 8.300 nan 0.000 0.471 490 S N -0.422 115.063 115.700 -0.358 0.000 2.442 490 S HA -0.261 4.209 4.470 0.001 0.000 0.236 490 S C 1.910 176.275 174.600 -0.393 0.000 1.007 490 S CA 1.265 59.228 58.200 -0.395 0.000 0.965 490 S CB -0.896 62.234 63.200 -0.117 0.000 0.773 490 S HN 0.776 nan 8.310 nan 0.000 0.504 491 E N 1.650 121.555 120.200 -0.492 0.000 2.086 491 E HA -0.086 4.264 4.350 0.001 0.000 0.190 491 E C 1.917 178.307 176.600 -0.350 0.000 0.975 491 E CA 0.682 56.793 56.400 -0.481 0.000 0.813 491 E CB -0.058 29.141 29.700 -0.835 0.000 0.768 491 E HN 0.593 nan 8.360 nan 0.000 0.457 492 K N 0.456 120.642 120.400 -0.356 0.000 2.031 492 K HA -0.103 4.217 4.320 0.001 0.000 0.205 492 K C 2.316 178.733 176.600 -0.304 0.000 1.049 492 K CA 0.745 56.863 56.287 -0.283 0.000 0.939 492 K CB -0.373 31.981 32.500 -0.243 0.000 0.717 492 K HN 0.111 nan 8.250 nan 0.000 0.438 493 L N 2.833 123.801 121.223 -0.425 0.000 1.997 493 L HA -0.241 4.099 4.340 0.001 0.000 0.216 493 L C 1.657 178.359 176.870 -0.279 0.000 1.074 493 L CA 1.879 56.464 54.840 -0.424 0.000 0.763 493 L CB -0.798 40.895 42.059 -0.610 0.000 0.890 493 L HN 0.191 nan 8.230 nan 0.000 0.434 494 N N -0.434 118.122 118.700 -0.239 0.000 2.309 494 N HA -0.054 4.686 4.740 0.001 0.000 0.182 494 N C 1.687 177.121 175.510 -0.126 0.000 1.018 494 N CA 1.213 54.176 53.050 -0.144 0.000 0.876 494 N CB -0.332 38.096 38.487 -0.098 0.000 0.972 494 N HN 0.520 nan 8.380 nan 0.000 0.434 495 A N 0.180 122.909 122.820 -0.151 0.000 2.121 495 A HA 0.002 4.323 4.320 0.001 0.000 0.218 495 A C 2.023 179.534 177.584 -0.121 0.000 1.154 495 A CA 0.542 52.506 52.037 -0.121 0.000 0.679 495 A CB -0.320 18.602 19.000 -0.129 0.000 0.795 495 A HN 0.117 nan 8.150 nan 0.000 0.458 496 L N -1.859 119.269 121.223 -0.158 0.000 2.291 496 L HA -0.052 4.289 4.340 0.001 0.000 0.214 496 L C 1.353 178.137 176.870 -0.143 0.000 1.120 496 L CA 1.493 56.226 54.840 -0.179 0.000 0.799 496 L CB -0.384 41.528 42.059 -0.244 0.000 0.925 496 L HN 0.576 nan 8.230 nan 0.000 0.446 497 Q N -0.896 118.849 119.800 -0.091 0.000 2.502 497 Q HA -0.212 4.128 4.340 0.001 0.000 0.273 497 Q C -0.266 175.745 176.000 0.018 0.000 1.127 497 Q CA 0.348 56.136 55.803 -0.025 0.000 0.952 497 Q CB -1.572 27.175 28.738 0.014 0.000 1.333 497 Q HN 0.363 nan 8.270 nan 0.000 0.494 498 L N 0.478 121.683 121.223 -0.030 0.000 2.499 498 L HA 0.100 4.440 4.340 0.001 0.000 0.281 498 L C 0.959 177.874 176.870 0.076 0.000 1.234 498 L CA 0.806 55.662 54.840 0.026 0.000 0.839 498 L CB 0.386 42.437 42.059 -0.014 0.000 1.104 498 L HN 0.373 nan 8.230 nan 0.000 0.500 499 S N 0.264 116.035 115.700 0.118 0.000 2.562 499 S HA 0.092 4.562 4.470 0.001 0.000 0.275 499 S C 0.666 175.305 174.600 0.064 0.000 1.281 499 S CA -0.726 57.520 58.200 0.077 0.000 1.045 499 S CB 1.188 64.429 63.200 0.069 0.000 0.962 499 S HN 0.635 nan 8.310 nan 0.000 0.503 500 D N 2.334 122.760 120.400 0.044 0.000 2.242 500 D HA -0.236 4.404 4.640 0.001 0.000 0.190 500 D C 1.601 177.935 176.300 0.056 0.000 1.012 500 D CA 2.279 56.301 54.000 0.038 0.000 0.875 500 D CB -0.196 40.620 40.800 0.027 0.000 0.922 500 D HN 0.873 nan 8.370 nan 0.000 0.448 501 E N 0.236 120.472 120.200 0.061 0.000 2.047 501 E HA -0.203 4.148 4.350 0.001 0.000 0.191 501 E C 1.844 178.503 176.600 0.099 0.000 0.987 501 E CA 1.039 57.484 56.400 0.074 0.000 0.799 501 E CB 0.076 29.811 29.700 0.058 0.000 0.752 501 E HN 0.402 nan 8.360 nan 0.000 0.449 502 E N 0.160 120.422 120.200 0.104 0.000 2.072 502 E HA -0.215 4.135 4.350 0.001 0.000 0.191 502 E C 2.020 178.707 176.600 0.145 0.000 0.985 502 E CA 1.221 57.697 56.400 0.128 0.000 0.801 502 E CB -0.190 29.593 29.700 0.137 0.000 0.750 502 E HN 0.207 nan 8.360 nan 0.000 0.452 503 M N 1.213 120.883 119.600 0.116 0.000 2.159 503 M HA -0.127 4.353 4.480 0.001 0.000 0.263 503 M C 2.263 178.641 176.300 0.131 0.000 1.063 503 M CA 1.652 57.030 55.300 0.131 0.000 1.110 503 M CB -0.310 32.331 32.600 0.070 0.000 1.374 503 M HN 0.033 nan 8.290 nan 0.000 0.411 504 S N -0.619 115.146 115.700 0.108 0.000 2.447 504 S HA -0.077 4.394 4.470 0.001 0.000 0.233 504 S C 1.934 176.695 174.600 0.267 0.000 1.006 504 S CA 0.929 59.214 58.200 0.142 0.000 0.957 504 S CB -0.519 62.818 63.200 0.228 0.000 0.773 504 S HN 0.643 nan 8.310 nan 0.000 0.507 505 L N -0.406 120.952 121.223 0.224 0.000 2.131 505 L HA 0.129 4.469 4.340 0.001 0.000 0.206 505 L C 2.233 179.256 176.870 0.254 0.000 1.087 505 L CA 1.107 56.081 54.840 0.223 0.000 0.767 505 L CB -0.379 41.791 42.059 0.185 0.000 0.917 505 L HN 0.454 nan 8.230 nan 0.000 0.441 506 F N 0.615 120.628 119.950 0.105 0.000 2.060 506 F HA -0.209 4.318 4.527 0.000 0.000 0.295 506 F C 2.354 178.208 175.800 0.091 0.000 1.120 506 F CA 2.112 60.164 58.000 0.086 0.000 1.205 506 F CB -0.918 38.112 39.000 0.050 0.000 0.986 506 F HN -0.068 nan 8.300 nan 0.000 0.470 507 T N 1.259 115.701 114.554 -0.186 0.000 2.594 507 T HA -0.352 3.999 4.350 0.001 0.000 0.266 507 T C 2.136 176.789 174.700 -0.077 0.000 1.070 507 T CA 2.469 64.404 62.100 -0.274 0.000 1.166 507 T CB -1.196 67.525 68.868 -0.245 0.000 0.862 507 T HN 0.432 nan 8.240 nan 0.000 0.436 508 A N 0.236 123.171 122.820 0.191 0.000 2.019 508 A HA -0.014 4.306 4.320 0.001 0.000 0.219 508 A C 2.520 180.168 177.584 0.108 0.000 1.164 508 A CA 1.264 53.457 52.037 0.260 0.000 0.644 508 A CB -0.703 18.437 19.000 0.235 0.000 0.805 508 A HN 0.407 nan 8.150 nan 0.000 0.449 509 V N -0.959 118.993 119.914 0.063 0.000 2.871 509 V HA -0.113 4.007 4.120 0.001 0.000 0.256 509 V C 2.372 178.452 176.094 -0.024 0.000 1.082 509 V CA 1.367 63.706 62.300 0.065 0.000 1.105 509 V CB 0.115 32.034 31.823 0.160 0.000 0.713 509 V HN 0.360 nan 8.190 nan 0.000 0.473 510 V N -0.298 119.503 119.914 -0.189 0.000 2.809 510 V HA -0.119 4.001 4.120 0.001 0.000 0.256 510 V C 2.091 178.144 176.094 -0.069 0.000 1.080 510 V CA 1.857 64.018 62.300 -0.232 0.000 1.102 510 V CB 0.315 31.859 31.823 -0.465 0.000 0.705 510 V HN 0.549 nan 8.190 nan 0.000 0.475 511 L N -0.582 120.638 121.223 -0.005 0.000 2.253 511 L HA 0.106 4.447 4.340 0.001 0.000 0.205 511 L C 1.995 178.935 176.870 0.117 0.000 1.078 511 L CA 1.512 56.390 54.840 0.064 0.000 0.805 511 L CB 0.063 42.172 42.059 0.083 0.000 0.963 511 L HN 0.111 nan 8.230 nan 0.000 0.459 512 V N -0.353 119.633 119.914 0.121 0.000 3.510 512 V HA -0.006 4.114 4.120 0.001 0.000 0.270 512 V C 1.690 177.833 176.094 0.082 0.000 1.201 512 V CA 1.278 63.652 62.300 0.124 0.000 1.166 512 V CB -0.832 31.065 31.823 0.124 0.000 0.825 512 V HN 0.515 nan 8.190 nan 0.000 0.484 513 S N -0.004 115.735 115.700 0.065 0.000 2.539 513 S HA 0.454 4.924 4.470 0.001 0.000 0.221 513 S C 1.147 175.776 174.600 0.048 0.000 0.987 513 S CA 0.226 58.458 58.200 0.054 0.000 0.929 513 S CB 0.268 63.498 63.200 0.051 0.000 0.832 513 S HN 0.536 nan 8.310 nan 0.000 0.492 514 A N 2.810 125.662 122.820 0.052 0.000 2.536 514 A HA 0.195 4.515 4.320 0.001 0.000 0.234 514 A C 0.310 177.921 177.584 0.044 0.000 1.076 514 A CA -0.138 51.930 52.037 0.051 0.000 0.769 514 A CB -0.307 18.732 19.000 0.064 0.000 1.020 514 A HN 0.463 nan 8.150 nan 0.000 0.508 515 D N -0.223 120.200 120.400 0.038 0.000 2.531 515 D HA 0.074 4.715 4.640 0.001 0.000 0.239 515 D C 0.651 176.969 176.300 0.030 0.000 1.144 515 D CA 0.454 54.472 54.000 0.029 0.000 0.869 515 D CB 0.403 41.216 40.800 0.021 0.000 1.160 515 D HN 0.410 nan 8.370 nan 0.000 0.484 516 R N 2.085 122.602 120.500 0.029 0.000 2.320 516 R HA 0.037 4.378 4.340 0.001 0.000 0.211 516 R C 2.067 178.388 176.300 0.034 0.000 0.931 516 R CA 0.529 56.648 56.100 0.032 0.000 1.071 516 R CB -0.102 30.216 30.300 0.030 0.000 1.025 516 R HN 0.621 nan 8.270 nan 0.000 0.495 517 S N -0.457 115.261 115.700 0.029 0.000 2.387 517 S HA -0.122 4.349 4.470 0.001 0.000 0.230 517 S C 1.543 176.170 174.600 0.044 0.000 1.035 517 S CA 1.341 59.558 58.200 0.029 0.000 1.014 517 S CB -0.079 63.133 63.200 0.020 0.000 0.836 517 S HN 0.375 nan 8.310 nan 0.000 0.466 518 G N 0.498 109.332 108.800 0.057 0.000 4.125 518 G HA2 0.553 4.513 3.960 0.001 0.000 0.301 518 G HA3 0.553 4.513 3.960 0.001 0.000 0.301 518 G C -0.396 174.617 174.900 0.189 0.000 1.273 518 G CA -0.544 44.625 45.100 0.115 0.000 1.095 518 G HN 0.428 nan 8.290 nan 0.000 0.582 519 I N 0.711 121.352 120.570 0.120 0.000 2.342 519 I HA 0.218 4.388 4.170 0.001 0.000 0.291 519 I C 1.177 177.347 176.117 0.088 0.000 1.010 519 I CA -0.292 61.084 61.300 0.128 0.000 1.308 519 I CB 1.704 39.742 38.000 0.063 0.000 1.400 519 I HN 0.267 nan 8.210 nan 0.000 0.488 520 E N 3.561 123.806 120.200 0.075 0.000 2.001 520 E HA -0.149 4.201 4.350 0.001 0.000 0.193 520 E C 0.666 177.256 176.600 -0.018 0.000 0.994 520 E CA 0.966 57.342 56.400 -0.039 0.000 0.815 520 E CB -0.047 29.567 29.700 -0.142 0.000 0.770 520 E HN 0.417 nan 8.360 nan 0.000 0.453 521 N N 1.117 119.810 118.700 -0.011 0.000 3.124 521 N HA 0.010 4.750 4.740 0.001 0.000 0.284 521 N C 0.368 175.875 175.510 -0.005 0.000 1.209 521 N CA -0.002 53.040 53.050 -0.013 0.000 1.149 521 N CB 0.559 39.033 38.487 -0.021 0.000 1.434 521 N HN -0.062 nan 8.380 nan 0.000 0.529 522 V N 1.479 121.395 119.914 0.003 0.000 2.546 522 V HA -0.256 3.864 4.120 0.001 0.000 0.254 522 V C 1.845 177.941 176.094 0.004 0.000 1.076 522 V CA 1.278 63.582 62.300 0.008 0.000 1.087 522 V CB -0.389 31.441 31.823 0.012 0.000 0.674 522 V HN 0.540 nan 8.190 nan 0.000 0.470 523 N N 0.695 119.395 118.700 -0.000 0.000 2.080 523 N HA -0.136 4.604 4.740 0.001 0.000 0.189 523 N C 2.228 177.736 175.510 -0.002 0.000 1.036 523 N CA 1.874 54.924 53.050 0.001 0.000 0.846 523 N CB -0.735 37.751 38.487 -0.002 0.000 1.015 523 N HN 0.628 nan 8.380 nan 0.000 0.423 524 S N 0.397 116.090 115.700 -0.011 0.000 2.389 524 S HA -0.175 4.296 4.470 0.001 0.000 0.231 524 S C 2.138 176.725 174.600 -0.021 0.000 1.052 524 S CA 1.835 60.023 58.200 -0.021 0.000 1.053 524 S CB -0.979 62.200 63.200 -0.035 0.000 0.886 524 S HN 0.093 nan 8.310 nan 0.000 0.456 525 V N 1.876 121.779 119.914 -0.018 0.000 2.283 525 V HA -0.092 4.028 4.120 0.001 0.000 0.243 525 V C 2.783 178.885 176.094 0.014 0.000 1.039 525 V CA 1.994 64.288 62.300 -0.010 0.000 1.016 525 V CB -1.055 30.765 31.823 -0.005 0.000 0.650 525 V HN 0.473 nan 8.190 nan 0.000 0.449 526 E N 0.172 120.382 120.200 0.017 0.000 2.130 526 E HA -0.254 4.096 4.350 0.001 0.000 0.196 526 E C 2.246 178.865 176.600 0.031 0.000 0.998 526 E CA 1.574 57.990 56.400 0.027 0.000 0.806 526 E CB -0.303 29.411 29.700 0.023 0.000 0.738 526 E HN 0.598 nan 8.360 nan 0.000 0.459 527 A N 0.382 123.215 122.820 0.022 0.000 1.897 527 A HA -0.135 4.185 4.320 0.001 0.000 0.215 527 A C 2.059 179.660 177.584 0.029 0.000 1.181 527 A CA 0.877 52.927 52.037 0.023 0.000 0.620 527 A CB -0.515 18.493 19.000 0.013 0.000 0.821 527 A HN 0.269 nan 8.150 nan 0.000 0.443 528 L N 0.680 121.918 121.223 0.025 0.000 2.012 528 L HA -0.255 4.085 4.340 0.001 0.000 0.210 528 L C 2.811 179.716 176.870 0.058 0.000 1.073 528 L CA 2.837 57.699 54.840 0.036 0.000 0.748 528 L CB -0.928 41.148 42.059 0.028 0.000 0.891 528 L HN 0.717 nan 8.230 nan 0.000 0.431 529 Q N -1.455 118.384 119.800 0.064 0.000 2.119 529 Q HA -0.219 4.121 4.340 0.001 0.000 0.201 529 Q C 1.933 177.985 176.000 0.088 0.000 0.972 529 Q CA 1.878 57.731 55.803 0.083 0.000 0.847 529 Q CB -0.620 28.166 28.738 0.081 0.000 0.903 529 Q HN 0.607 nan 8.270 nan 0.000 0.433 530 E N 0.040 120.284 120.200 0.073 0.000 2.274 530 E HA -0.084 4.266 4.350 0.001 0.000 0.194 530 E C 1.464 178.107 176.600 0.072 0.000 0.996 530 E CA 1.202 57.649 56.400 0.079 0.000 0.840 530 E CB 0.209 29.947 29.700 0.062 0.000 0.772 530 E HN 0.402 nan 8.360 nan 0.000 0.491 531 T N 0.451 115.041 114.554 0.061 0.000 2.985 531 T HA 0.035 4.385 4.350 0.001 0.000 0.266 531 T C 1.673 176.411 174.700 0.064 0.000 1.076 531 T CA 0.471 62.602 62.100 0.052 0.000 1.135 531 T CB 0.173 69.065 68.868 0.040 0.000 0.890 531 T HN 0.085 nan 8.240 nan 0.000 0.480 532 L N -0.358 120.913 121.223 0.081 0.000 2.307 532 L HA 0.277 4.617 4.340 0.001 0.000 0.211 532 L C 2.033 178.984 176.870 0.135 0.000 1.099 532 L CA 0.532 55.431 54.840 0.098 0.000 0.816 532 L CB -0.136 41.983 42.059 0.100 0.000 0.952 532 L HN 0.200 nan 8.230 nan 0.000 0.455 533 I N -0.702 119.960 120.570 0.153 0.000 2.716 533 I HA -0.140 4.031 4.170 0.001 0.000 0.259 533 I C 2.664 178.892 176.117 0.185 0.000 1.172 533 I CA 0.693 62.131 61.300 0.230 0.000 1.478 533 I CB -0.048 38.097 38.000 0.243 0.000 1.104 533 I HN 0.113 nan 8.210 nan 0.000 0.439 534 R N 0.384 120.945 120.500 0.100 0.000 2.075 534 R HA -0.166 4.174 4.340 0.001 0.000 0.230 534 R C 2.351 178.654 176.300 0.005 0.000 1.140 534 R CA 1.741 57.859 56.100 0.031 0.000 0.928 534 R CB -0.629 29.687 30.300 0.027 0.000 0.834 534 R HN 0.340 nan 8.270 nan 0.000 0.429 535 A N 0.824 123.667 122.820 0.038 0.000 2.024 535 A HA -0.165 4.156 4.320 0.001 0.000 0.220 535 A C 2.015 179.628 177.584 0.048 0.000 1.164 535 A CA 1.115 53.173 52.037 0.035 0.000 0.643 535 A CB -0.354 18.675 19.000 0.048 0.000 0.806 535 A HN 0.265 nan 8.150 nan 0.000 0.451 536 L N -0.906 120.373 121.223 0.094 0.000 2.095 536 L HA 0.012 4.353 4.340 0.001 0.000 0.204 536 L C 2.406 179.308 176.870 0.054 0.000 1.080 536 L CA 1.408 56.336 54.840 0.148 0.000 0.759 536 L CB -0.478 41.747 42.059 0.276 0.000 0.914 536 L HN 0.286 nan 8.230 nan 0.000 0.439 537 R N -0.578 119.829 120.500 -0.155 0.000 2.112 537 R HA -0.216 4.125 4.340 0.001 0.000 0.242 537 R C 2.258 178.383 176.300 -0.292 0.000 1.137 537 R CA 2.293 58.015 56.100 -0.630 0.000 0.944 537 R CB -0.874 28.965 30.300 -0.767 0.000 0.857 537 R HN 0.623 nan 8.270 nan 0.000 0.435 538 T N -0.676 113.786 114.554 -0.154 0.000 2.985 538 T HA -0.082 4.269 4.350 0.001 0.000 0.266 538 T C 1.951 176.633 174.700 -0.029 0.000 1.076 538 T CA 0.684 62.733 62.100 -0.084 0.000 1.135 538 T CB -0.101 68.732 68.868 -0.059 0.000 0.890 538 T HN 0.118 nan 8.240 nan 0.000 0.480 539 L N 1.522 122.747 121.223 0.003 0.000 2.017 539 L HA 0.169 4.510 4.340 0.001 0.000 0.208 539 L C 2.320 179.231 176.870 0.068 0.000 1.073 539 L CA 1.636 56.498 54.840 0.037 0.000 0.745 539 L CB -0.797 41.302 42.059 0.065 0.000 0.894 539 L HN 0.427 nan 8.230 nan 0.000 0.432 540 I N -1.680 118.953 120.570 0.105 0.000 2.286 540 I HA -0.327 3.843 4.170 0.001 0.000 0.248 540 I C 2.558 178.756 176.117 0.134 0.000 1.115 540 I CA 1.402 62.826 61.300 0.207 0.000 1.392 540 I CB -0.489 37.608 38.000 0.160 0.000 1.065 540 I HN 0.279 nan 8.210 nan 0.000 0.418 541 M N 0.746 120.365 119.600 0.032 0.000 2.082 541 M HA -0.276 4.204 4.480 0.001 0.000 0.258 541 M C 2.494 178.800 176.300 0.009 0.000 1.069 541 M CA 1.962 57.263 55.300 0.001 0.000 1.102 541 M CB -0.256 32.315 32.600 -0.048 0.000 1.336 541 M HN 0.157 nan 8.290 nan 0.000 0.404 542 K N -0.058 120.343 120.400 0.001 0.000 2.031 542 K HA -0.127 4.194 4.320 0.001 0.000 0.205 542 K C 1.170 177.744 176.600 -0.044 0.000 1.049 542 K CA 1.762 58.039 56.287 -0.017 0.000 0.939 542 K CB -0.051 32.439 32.500 -0.017 0.000 0.717 542 K HN 0.428 nan 8.250 nan 0.000 0.438 543 N N -0.925 117.738 118.700 -0.062 0.000 2.392 543 N HA -0.006 4.735 4.740 0.001 0.000 0.177 543 N C -0.283 174.963 175.510 -0.441 0.000 1.066 543 N CA 0.213 53.125 53.050 -0.231 0.000 0.895 543 N CB 0.447 38.786 38.487 -0.246 0.000 0.988 543 N HN 0.184 nan 8.380 nan 0.000 0.457 544 H N -0.880 118.186 119.070 -0.006 0.000 2.439 544 H HA 0.194 4.751 4.556 0.000 0.000 0.230 544 H C -2.008 173.316 175.328 -0.007 0.000 1.420 544 H CA -1.316 54.728 56.048 -0.007 0.000 1.305 544 H CB 1.177 30.936 29.762 -0.005 0.000 1.667 544 H HN 0.155 nan 8.280 nan 0.000 0.515 545 P HA -0.125 nan 4.420 nan 0.000 0.215 545 P C 0.826 178.146 177.300 0.034 0.000 1.157 545 P CA 1.203 64.320 63.100 0.029 0.000 0.868 545 P CB 0.437 32.139 31.700 0.003 0.000 0.788 546 N N -0.298 118.422 118.700 0.034 0.000 2.839 546 N HA 0.120 4.860 4.740 0.001 0.000 0.314 546 N C -0.409 175.121 175.510 0.034 0.000 1.449 546 N CA 0.167 53.233 53.050 0.027 0.000 1.050 546 N CB -0.116 38.380 38.487 0.015 0.000 1.364 546 N HN 0.054 nan 8.380 nan 0.000 0.512 547 E N -1.514 118.713 120.200 0.045 0.000 2.820 547 E HA 0.227 4.578 4.350 0.001 0.000 0.136 547 E C 0.417 177.032 176.600 0.024 0.000 0.859 547 E CA -0.088 56.337 56.400 0.043 0.000 1.416 547 E CB 0.064 29.818 29.700 0.090 0.000 0.963 547 E HN 0.202 nan 8.360 nan 0.000 0.427 548 A N 0.548 123.385 122.820 0.029 0.000 2.195 548 A HA 0.024 4.344 4.320 0.001 0.000 0.210 548 A C 1.954 179.565 177.584 0.046 0.000 1.165 548 A CA 0.834 52.898 52.037 0.045 0.000 0.806 548 A CB -0.242 18.785 19.000 0.045 0.000 0.847 548 A HN 0.223 nan 8.150 nan 0.000 0.482 549 S N 0.617 116.328 115.700 0.017 0.000 2.493 549 S HA -0.151 4.319 4.470 0.001 0.000 0.243 549 S C 1.705 176.287 174.600 -0.029 0.000 0.991 549 S CA 1.092 59.294 58.200 0.004 0.000 0.957 549 S CB -0.879 62.309 63.200 -0.020 0.000 0.756 549 S HN 0.523 nan 8.310 nan 0.000 0.521 550 I N 0.742 121.278 120.570 -0.056 0.000 2.151 550 I HA -0.231 3.939 4.170 0.001 0.000 0.243 550 I C 2.305 178.372 176.117 -0.084 0.000 1.080 550 I CA 2.084 63.307 61.300 -0.129 0.000 1.339 550 I CB -0.663 37.201 38.000 -0.228 0.000 1.039 550 I HN 0.370 nan 8.210 nan 0.000 0.409 551 F N 1.766 121.649 119.950 -0.112 0.000 2.095 551 F HA -0.280 4.248 4.527 0.001 0.000 0.298 551 F C 2.650 178.412 175.800 -0.064 0.000 1.104 551 F CA 2.237 60.191 58.000 -0.076 0.000 1.232 551 F CB -0.329 38.653 39.000 -0.029 0.000 0.987 551 F HN -0.080 nan 8.300 nan 0.000 0.475 552 T N 0.359 114.812 114.554 -0.168 0.000 2.777 552 T HA -0.170 4.181 4.350 0.001 0.000 0.266 552 T C 1.864 176.435 174.700 -0.215 0.000 1.040 552 T CA 1.449 63.408 62.100 -0.235 0.000 1.141 552 T CB -0.226 68.610 68.868 -0.053 0.000 0.868 552 T HN 0.218 nan 8.240 nan 0.000 0.444 553 K N 0.454 120.752 120.400 -0.171 0.000 2.283 553 K HA 0.103 4.423 4.320 0.001 0.000 0.202 553 K C 1.997 178.456 176.600 -0.234 0.000 1.048 553 K CA 0.682 56.867 56.287 -0.171 0.000 0.948 553 K CB -0.098 32.305 32.500 -0.160 0.000 0.742 553 K HN 0.322 nan 8.250 nan 0.000 0.458 554 L N 0.288 121.316 121.223 -0.326 0.000 2.209 554 L HA -0.050 4.290 4.340 0.001 0.000 0.207 554 L C 1.985 178.718 176.870 -0.230 0.000 1.094 554 L CA 0.508 55.067 54.840 -0.468 0.000 0.790 554 L CB -0.046 41.651 42.059 -0.603 0.000 0.932 554 L HN 0.173 nan 8.230 nan 0.000 0.447 555 L N -0.496 120.571 121.223 -0.261 0.000 2.217 555 L HA -0.159 4.182 4.340 0.001 0.000 0.211 555 L C 2.167 179.014 176.870 -0.038 0.000 1.107 555 L CA 0.824 55.574 54.840 -0.150 0.000 0.783 555 L CB -0.128 41.737 42.059 -0.323 0.000 0.919 555 L HN 0.273 nan 8.230 nan 0.000 0.442 556 L N -0.649 120.537 121.223 -0.062 0.000 2.552 556 L HA -0.073 4.268 4.340 0.001 0.000 0.227 556 L C 2.104 179.009 176.870 0.058 0.000 1.146 556 L CA 0.239 55.073 54.840 -0.009 0.000 0.858 556 L CB -0.288 41.750 42.059 -0.035 0.000 0.969 556 L HN 0.097 nan 8.230 nan 0.000 0.451 557 K N 0.311 120.780 120.400 0.115 0.000 2.432 557 K HA 0.067 4.388 4.320 0.001 0.000 0.196 557 K C 1.820 178.590 176.600 0.283 0.000 1.038 557 K CA 0.742 57.195 56.287 0.277 0.000 0.986 557 K CB 0.047 32.811 32.500 0.441 0.000 0.782 557 K HN 0.345 nan 8.250 nan 0.000 0.485 558 L N 0.989 122.332 121.223 0.200 0.000 2.127 558 L HA -0.029 4.311 4.340 0.001 0.000 0.203 558 L C -0.661 176.259 176.870 0.082 0.000 1.080 558 L CA 0.676 55.597 54.840 0.135 0.000 0.768 558 L CB -1.573 40.552 42.059 0.110 0.000 0.924 558 L HN -0.012 nan 8.230 nan 0.000 0.444 559 P HA -0.149 nan 4.420 nan 0.000 0.217 559 P C 0.623 177.953 177.300 0.051 0.000 1.150 559 P CA 1.444 64.574 63.100 0.050 0.000 0.832 559 P CB 0.024 31.748 31.700 0.041 0.000 0.787 560 D N 0.080 120.521 120.400 0.068 0.000 2.133 560 D HA -0.155 4.485 4.640 0.001 0.000 0.192 560 D C 2.075 178.380 176.300 0.007 0.000 1.001 560 D CA 1.128 55.166 54.000 0.063 0.000 0.844 560 D CB -0.923 39.956 40.800 0.133 0.000 0.944 560 D HN 0.185 nan 8.370 nan 0.000 0.447 561 L N -0.292 120.926 121.223 -0.008 0.000 2.217 561 L HA -0.061 4.279 4.340 0.001 0.000 0.211 561 L C 2.369 179.263 176.870 0.041 0.000 1.107 561 L CA 0.567 55.370 54.840 -0.061 0.000 0.783 561 L CB -0.152 41.873 42.059 -0.058 0.000 0.919 561 L HN -0.082 nan 8.230 nan 0.000 0.442 562 R N -0.219 120.308 120.500 0.045 0.000 2.075 562 R HA -0.078 4.263 4.340 0.001 0.000 0.232 562 R C 2.410 178.738 176.300 0.047 0.000 1.126 562 R CA 1.676 57.806 56.100 0.049 0.000 0.963 562 R CB -0.468 29.854 30.300 0.036 0.000 0.858 562 R HN 0.100 nan 8.270 nan 0.000 0.435 563 S N 0.314 116.041 115.700 0.045 0.000 2.355 563 S HA -0.036 4.434 4.470 0.001 0.000 0.222 563 S C 1.765 176.411 174.600 0.078 0.000 1.031 563 S CA 1.176 59.402 58.200 0.044 0.000 0.993 563 S CB -0.301 62.925 63.200 0.043 0.000 0.859 563 S HN 0.257 nan 8.310 nan 0.000 0.453 564 L N 1.480 122.776 121.223 0.123 0.000 1.991 564 L HA -0.310 4.031 4.340 0.001 0.000 0.221 564 L C 2.357 179.423 176.870 0.326 0.000 1.079 564 L CA 1.964 56.957 54.840 0.255 0.000 0.778 564 L CB -0.858 41.312 42.059 0.185 0.000 0.893 564 L HN 0.445 nan 8.230 nan 0.000 0.437 565 N N -0.369 118.479 118.700 0.247 0.000 2.036 565 N HA -0.229 4.511 4.740 0.001 0.000 0.195 565 N C 1.478 176.818 175.510 -0.282 0.000 1.037 565 N CA 1.762 54.736 53.050 -0.126 0.000 0.855 565 N CB 0.044 38.554 38.487 0.039 0.000 1.033 565 N HN 0.297 nan 8.380 nan 0.000 0.423 566 N N -0.228 118.401 118.700 -0.117 0.000 2.494 566 N HA -0.018 4.722 4.740 0.001 0.000 0.182 566 N C 1.084 176.505 175.510 -0.149 0.000 1.076 566 N CA 0.595 53.570 53.050 -0.125 0.000 0.908 566 N CB 0.056 38.503 38.487 -0.067 0.000 0.967 566 N HN 0.435 nan 8.380 nan 0.000 0.449 567 M N -0.919 118.584 119.600 -0.162 0.000 2.516 567 M HA 0.054 4.534 4.480 0.001 0.000 0.259 567 M C 0.249 176.270 176.300 -0.466 0.000 1.146 567 M CA 0.812 55.927 55.300 -0.308 0.000 1.122 567 M CB 0.385 32.769 32.600 -0.360 0.000 1.341 567 M HN 0.161 nan 8.290 nan 0.000 0.478 568 H N -1.921 117.106 119.070 -0.071 0.000 3.182 568 H HA 0.236 4.792 4.556 0.001 0.000 0.254 568 H C 1.675 176.885 175.328 -0.197 0.000 1.197 568 H CA 0.478 56.523 56.048 -0.004 0.000 1.061 568 H CB 0.333 30.232 29.762 0.229 0.000 1.722 568 H HN 0.277 nan 8.280 nan 0.000 0.662 569 S N 0.242 115.638 115.700 -0.506 0.000 2.402 569 S HA -0.108 4.362 4.470 0.001 0.000 0.229 569 S C 1.736 176.200 174.600 -0.225 0.000 1.021 569 S CA 0.751 58.481 58.200 -0.783 0.000 0.974 569 S CB 0.189 62.908 63.200 -0.801 0.000 0.800 569 S HN 0.302 nan 8.310 nan 0.000 0.484 570 E N 2.056 122.173 120.200 -0.138 0.000 2.048 570 E HA -0.222 4.129 4.350 0.001 0.000 0.202 570 E C 1.382 177.982 176.600 -0.000 0.000 1.021 570 E CA 1.718 58.081 56.400 -0.061 0.000 0.825 570 E CB -0.293 29.369 29.700 -0.063 0.000 0.756 570 E HN 0.926 nan 8.360 nan 0.000 0.454 571 E N 0.580 120.815 120.200 0.059 0.000 2.441 571 E HA -0.013 4.337 4.350 0.001 0.000 0.210 571 E C 1.208 177.960 176.600 0.253 0.000 1.306 571 E CA -0.042 56.430 56.400 0.120 0.000 1.307 571 E CB 0.240 30.026 29.700 0.143 0.000 1.297 571 E HN 0.149 nan 8.360 nan 0.000 0.440 572 L N -0.447 120.861 121.223 0.143 0.000 2.920 572 L HA 0.141 4.482 4.340 0.001 0.000 0.168 572 L C 1.603 178.501 176.870 0.046 0.000 1.141 572 L CA 0.164 54.966 54.840 -0.063 0.000 0.859 572 L CB -0.295 41.831 42.059 0.113 0.000 1.398 572 L HN 0.314 nan 8.230 nan 0.000 0.517 573 L N 1.141 122.425 121.223 0.102 0.000 2.492 573 L HA 0.207 4.547 4.340 0.001 0.000 0.223 573 L C 1.291 178.263 176.870 0.170 0.000 1.132 573 L CA 0.387 55.307 54.840 0.132 0.000 0.850 573 L CB -0.229 41.887 42.059 0.095 0.000 0.966 573 L HN 0.215 nan 8.230 nan 0.000 0.454 574 A N -1.071 121.833 122.820 0.140 0.000 2.899 574 A HA 0.285 4.605 4.320 0.001 0.000 0.287 574 A C 0.085 177.668 177.584 -0.001 0.000 1.715 574 A CA 0.279 52.345 52.037 0.048 0.000 1.393 574 A CB -0.805 18.173 19.000 -0.037 0.000 1.070 574 A HN 0.406 nan 8.150 nan 0.000 0.587 575 F N 0.063 120.029 119.950 0.027 0.000 1.884 575 F HA 0.206 4.734 4.527 0.001 0.000 0.227 575 F C 1.101 176.937 175.800 0.060 0.000 1.266 575 F CA -0.171 57.866 58.000 0.062 0.000 1.259 575 F CB -0.082 38.971 39.000 0.089 0.000 1.995 575 F HN 0.117 nan 8.300 nan 0.000 0.134 576 K N 0.000 120.585 120.400 0.308 0.000 2.780 576 K HA 0.000 4.320 4.320 0.001 0.000 0.191 576 K CA 0.000 56.392 56.287 0.176 0.000 0.838 576 K CB 0.000 32.580 32.500 0.134 0.000 1.064 576 K HN 0.000 nan 8.250 nan 0.000 0.543