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 1bxk_1_B DATA FIRST_RESID 401 DATA SEQUENCE MRKILITGGA GFIGSALVRY IINETSDAVV VVDKLTYAGN LMSLAPVAQS DATA SEQUENCE ERFAFEKVDI CDRAELARVF TEHQPDCVMH LAAESHVDRS IDGPAAFIET DATA SEQUENCE NIVGTYTLLE AARAYWNALT EDKKSAFRFH HISTDEVYGD LHSTDDFFTE DATA SEQUENCE TTPYAPSSPY SASKASSDHL VRAWLRTYGL PTLITNCSNN YGPYHFPEKL DATA SEQUENCE IPLMILNALA GKSLPVYGNG QQIRDWLYVE DHARALYCVA TTGKVGETYN DATA SEQUENCE IGGHNERKNL DVVETICELL EELAPNKPHG VAHYRDLITF VAXXXXXXLR DATA SEQUENCE YAIDASKIAR ELGCVPQETF ESGMRKTVQW YLANESWWKQ VQDGSYQGER 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 401 M HA 0.000 nan 4.480 nan 0.000 0.227 401 M C 0.000 176.343 176.300 0.071 0.000 1.140 401 M CA 0.000 55.335 55.300 0.058 0.000 0.988 401 M CB 0.000 32.630 32.600 0.049 0.000 1.302 402 R N 3.056 123.604 120.500 0.079 0.000 2.438 402 R HA 0.345 4.685 4.340 -0.000 0.000 0.287 402 R C -0.771 175.578 176.300 0.082 0.000 1.077 402 R CA -0.120 56.033 56.100 0.087 0.000 1.034 402 R CB 1.109 31.465 30.300 0.093 0.000 0.993 402 R HN 0.548 nan 8.270 nan 0.000 0.459 403 K N 4.274 124.725 120.400 0.086 0.000 2.316 403 K HA 0.309 4.629 4.320 -0.000 0.000 0.267 403 K C -1.099 175.525 176.600 0.041 0.000 1.025 403 K CA -0.269 56.057 56.287 0.064 0.000 0.896 403 K CB 0.711 33.259 32.500 0.080 0.000 1.124 403 K HN 0.416 nan 8.250 nan 0.000 0.451 404 I N 5.319 125.891 120.570 0.003 0.000 2.378 404 I HA 0.295 4.465 4.170 -0.000 0.000 0.291 404 I C -0.637 175.414 176.117 -0.110 0.000 0.992 404 I CA -0.901 60.378 61.300 -0.036 0.000 1.154 404 I CB 1.595 39.593 38.000 -0.004 0.000 1.315 404 I HN 0.496 nan 8.210 nan 0.000 0.448 405 L N 7.822 128.947 121.223 -0.164 0.000 2.264 405 L HA 0.582 4.922 4.340 -0.000 0.000 0.289 405 L C -0.957 175.782 176.870 -0.219 0.000 1.044 405 L CA -0.247 54.439 54.840 -0.257 0.000 0.807 405 L CB 0.559 42.386 42.059 -0.387 0.000 1.192 405 L HN 0.534 nan 8.230 nan 0.000 0.425 406 I N 4.362 124.813 120.570 -0.198 0.000 2.410 406 I HA 0.245 4.415 4.170 -0.000 0.000 0.286 406 I C 0.216 176.253 176.117 -0.134 0.000 1.009 406 I CA -0.466 60.741 61.300 -0.156 0.000 1.111 406 I CB 2.079 40.011 38.000 -0.113 0.000 1.262 406 I HN 0.580 nan 8.210 nan 0.000 0.443 407 T N 1.810 116.307 114.554 -0.095 0.000 2.897 407 T HA 0.471 4.820 4.350 -0.000 0.000 0.294 407 T C 1.091 175.766 174.700 -0.041 0.000 1.004 407 T CA 0.196 62.276 62.100 -0.033 0.000 1.106 407 T CB 1.444 70.390 68.868 0.129 0.000 0.949 407 T HN 1.073 nan 8.240 nan 0.000 0.520 408 G N 1.774 110.559 108.800 -0.025 0.000 2.198 408 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.260 408 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.260 408 G C 1.004 175.889 174.900 -0.024 0.000 1.025 408 G CA 0.204 45.288 45.100 -0.027 0.000 0.769 408 G HN 1.481 nan 8.290 nan 0.000 0.507 409 G N -0.398 108.401 108.800 -0.001 0.000 2.586 409 G HA2 0.276 4.236 3.960 -0.000 0.000 0.215 409 G HA3 0.276 4.236 3.960 -0.000 0.000 0.215 409 G C 1.433 176.374 174.900 0.069 0.000 1.128 409 G CA 1.651 46.762 45.100 0.019 0.000 0.774 409 G HN 1.624 nan 8.290 nan 0.000 0.543 410 A N -0.164 122.719 122.820 0.106 0.000 2.348 410 A HA 0.625 4.945 4.320 -0.000 0.000 0.224 410 A C 1.428 179.065 177.584 0.089 0.000 1.227 410 A CA 0.597 52.704 52.037 0.117 0.000 0.885 410 A CB 0.082 19.184 19.000 0.170 0.000 0.933 410 A HN 0.456 nan 8.150 nan 0.000 0.506 411 G N -1.827 106.992 108.800 0.033 0.000 2.525 411 G HA2 0.364 4.324 3.960 -0.000 0.000 0.287 411 G HA3 0.364 4.324 3.960 -0.000 0.000 0.287 411 G C 0.631 175.579 174.900 0.080 0.000 1.350 411 G CA -0.161 44.949 45.100 0.017 0.000 1.039 411 G HN 0.140 nan 8.290 nan 0.000 0.513 412 F N 0.016 119.933 119.950 -0.055 0.000 2.010 412 F HA -0.115 4.412 4.527 -0.000 0.000 0.296 412 F C 2.448 178.183 175.800 -0.109 0.000 1.146 412 F CA 1.734 59.719 58.000 -0.024 0.000 1.181 412 F CB -0.504 38.495 39.000 -0.001 0.000 0.965 412 F HN 0.220 nan 8.300 nan 0.000 0.480 413 I N 0.225 120.552 120.570 -0.406 0.000 2.202 413 I HA -0.163 4.007 4.170 -0.000 0.000 0.242 413 I C 2.772 178.669 176.117 -0.368 0.000 1.091 413 I CA 1.318 62.284 61.300 -0.556 0.000 1.368 413 I CB -1.405 36.368 38.000 -0.378 0.000 1.058 413 I HN 0.343 nan 8.210 nan 0.000 0.410 414 G N 0.781 109.443 108.800 -0.230 0.000 2.440 414 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.218 414 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.218 414 G C 1.823 176.633 174.900 -0.150 0.000 1.154 414 G CA 1.224 46.218 45.100 -0.177 0.000 0.767 414 G HN 0.511 nan 8.290 nan 0.000 0.552 415 S N 1.134 116.749 115.700 -0.142 0.000 2.382 415 S HA 0.154 4.624 4.470 -0.000 0.000 0.228 415 S C 2.586 177.049 174.600 -0.229 0.000 1.027 415 S CA 1.487 59.592 58.200 -0.158 0.000 0.991 415 S CB -0.423 62.676 63.200 -0.169 0.000 0.823 415 S HN 0.607 nan 8.310 nan 0.000 0.469 416 A N 1.837 124.481 122.820 -0.293 0.000 1.898 416 A HA 0.114 4.434 4.320 -0.000 0.000 0.216 416 A C 2.228 179.691 177.584 -0.203 0.000 1.181 416 A CA 1.483 53.344 52.037 -0.295 0.000 0.620 416 A CB -0.884 17.864 19.000 -0.420 0.000 0.819 416 A HN 0.566 nan 8.150 nan 0.000 0.442 417 L N 0.030 121.124 121.223 -0.214 0.000 2.046 417 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 417 L C 2.316 179.178 176.870 -0.014 0.000 1.077 417 L CA 1.912 56.674 54.840 -0.129 0.000 0.747 417 L CB -0.525 41.425 42.059 -0.180 0.000 0.896 417 L HN 0.147 nan 8.230 nan 0.000 0.432 418 V N -0.001 119.888 119.914 -0.042 0.000 2.261 418 V HA -0.280 3.839 4.120 -0.000 0.000 0.246 418 V C 2.730 178.815 176.094 -0.015 0.000 1.047 418 V CA 2.141 64.445 62.300 0.007 0.000 1.015 418 V CB -0.721 31.130 31.823 0.047 0.000 0.642 418 V HN 0.451 nan 8.190 nan 0.000 0.446 419 R N -1.159 119.302 120.500 -0.065 0.000 2.103 419 R HA -0.237 4.103 4.340 -0.000 0.000 0.242 419 R C 2.311 178.589 176.300 -0.036 0.000 1.142 419 R CA 2.318 58.372 56.100 -0.077 0.000 0.960 419 R CB -0.629 29.599 30.300 -0.119 0.000 0.858 419 R HN 0.660 nan 8.270 nan 0.000 0.439 420 Y N 1.436 121.649 120.300 -0.145 0.000 2.049 420 Y HA -0.242 4.308 4.550 -0.000 0.000 0.277 420 Y C 2.112 177.904 175.900 -0.180 0.000 1.143 420 Y CA 1.647 59.652 58.100 -0.157 0.000 1.115 420 Y CB -0.517 37.838 38.460 -0.175 0.000 0.975 420 Y HN -0.100 nan 8.280 nan 0.000 0.487 421 I N 0.070 120.537 120.570 -0.171 0.000 2.145 421 I HA -0.392 3.778 4.170 -0.000 0.000 0.244 421 I C 2.410 178.366 176.117 -0.269 0.000 1.075 421 I CA 2.023 63.142 61.300 -0.301 0.000 1.332 421 I CB -0.397 37.578 38.000 -0.041 0.000 1.033 421 I HN 0.328 nan 8.210 nan 0.000 0.410 422 I N 0.152 120.631 120.570 -0.151 0.000 2.353 422 I HA -0.230 3.940 4.170 -0.000 0.000 0.248 422 I C 2.030 178.054 176.117 -0.155 0.000 1.119 422 I CA 1.021 62.253 61.300 -0.113 0.000 1.417 422 I CB -0.285 37.684 38.000 -0.050 0.000 1.078 422 I HN 0.275 nan 8.210 nan 0.000 0.421 423 N N 0.376 118.963 118.700 -0.188 0.000 2.250 423 N HA -0.079 4.661 4.740 -0.000 0.000 0.181 423 N C 1.136 176.506 175.510 -0.233 0.000 1.017 423 N CA 1.073 54.019 53.050 -0.172 0.000 0.866 423 N CB 0.059 38.470 38.487 -0.126 0.000 0.985 423 N HN 0.383 nan 8.380 nan 0.000 0.429 424 E N -0.131 119.819 120.200 -0.416 0.000 2.603 424 E HA 0.085 4.435 4.350 -0.000 0.000 0.211 424 E C -0.012 176.287 176.600 -0.501 0.000 0.995 424 E CA 0.018 56.140 56.400 -0.464 0.000 0.990 424 E CB 0.968 30.282 29.700 -0.644 0.000 1.036 424 E HN 0.283 nan 8.360 nan 0.000 0.475 425 T N -2.751 111.541 114.554 -0.437 0.000 2.841 425 T HA 0.262 4.612 4.350 -0.000 0.000 0.296 425 T C 0.694 175.293 174.700 -0.169 0.000 1.166 425 T CA -0.577 61.328 62.100 -0.325 0.000 1.007 425 T CB 1.724 70.343 68.868 -0.416 0.000 1.253 425 T HN -0.129 nan 8.240 nan 0.000 0.511 426 S N -0.492 115.155 115.700 -0.088 0.000 2.540 426 S HA 0.252 4.721 4.470 -0.000 0.000 0.218 426 S C 0.062 174.660 174.600 -0.003 0.000 0.977 426 S CA -0.451 57.727 58.200 -0.036 0.000 0.918 426 S CB -0.290 62.903 63.200 -0.012 0.000 0.806 426 S HN 0.734 nan 8.310 nan 0.000 0.496 427 D N 2.457 122.860 120.400 0.006 0.000 2.371 427 D HA 0.639 5.279 4.640 -0.000 0.000 0.242 427 D C 0.122 176.445 176.300 0.038 0.000 1.218 427 D CA 0.108 54.138 54.000 0.050 0.000 0.945 427 D CB 0.850 41.720 40.800 0.118 0.000 1.137 427 D HN 0.365 nan 8.370 nan 0.000 0.464 428 A N -0.065 122.786 122.820 0.052 0.000 2.350 428 A HA 0.734 5.053 4.320 -0.000 0.000 0.318 428 A C -0.641 176.962 177.584 0.031 0.000 1.132 428 A CA -0.620 51.444 52.037 0.046 0.000 0.811 428 A CB 1.422 20.450 19.000 0.046 0.000 1.313 428 A HN 0.438 nan 8.150 nan 0.000 0.454 429 V N -1.474 118.446 119.914 0.009 0.000 3.007 429 V HA 0.851 4.971 4.120 -0.000 0.000 0.311 429 V C -1.096 174.893 176.094 -0.174 0.000 1.120 429 V CA -0.721 61.550 62.300 -0.048 0.000 0.980 429 V CB 1.205 33.031 31.823 0.005 0.000 1.033 429 V HN 1.433 nan 8.190 nan 0.000 0.429 430 V N 4.654 124.418 119.914 -0.250 0.000 2.376 430 V HA 0.646 4.766 4.120 -0.000 0.000 0.287 430 V C -0.504 175.366 176.094 -0.373 0.000 1.015 430 V CA -0.228 61.812 62.300 -0.433 0.000 0.834 430 V CB 1.680 33.098 31.823 -0.675 0.000 1.001 430 V HN 0.942 nan 8.190 nan 0.000 0.428 431 V N 7.297 126.997 119.914 -0.357 0.000 2.465 431 V HA 0.426 4.545 4.120 -0.000 0.000 0.279 431 V C 0.012 175.884 176.094 -0.371 0.000 1.045 431 V CA -0.333 61.840 62.300 -0.212 0.000 0.938 431 V CB 1.690 33.560 31.823 0.079 0.000 0.986 431 V HN 0.635 nan 8.190 nan 0.000 0.467 432 V N 4.873 124.608 119.914 -0.298 0.000 2.326 432 V HA 0.511 4.631 4.120 -0.000 0.000 0.281 432 V C -0.522 175.451 176.094 -0.202 0.000 1.015 432 V CA -0.237 61.865 62.300 -0.330 0.000 0.823 432 V CB 1.318 32.977 31.823 -0.272 0.000 1.009 432 V HN 0.940 nan 8.190 nan 0.000 0.436 433 D N 3.763 124.020 120.400 -0.238 0.000 2.966 433 D HA 0.201 4.841 4.640 -0.000 0.000 0.222 433 D C 0.561 176.863 176.300 0.004 0.000 1.292 433 D CA -0.476 53.509 54.000 -0.025 0.000 0.907 433 D CB 2.442 43.350 40.800 0.181 0.000 1.621 433 D HN 0.554 nan 8.370 nan 0.000 0.557 434 K N 3.512 123.924 120.400 0.020 0.000 2.432 434 K HA 0.097 4.416 4.320 -0.000 0.000 0.196 434 K C 0.472 177.126 176.600 0.089 0.000 1.038 434 K CA 0.331 56.640 56.287 0.037 0.000 0.986 434 K CB -0.058 32.455 32.500 0.021 0.000 0.782 434 K HN 0.559 nan 8.250 nan 0.000 0.485 435 L N 2.477 123.771 121.223 0.118 0.000 3.472 435 L HA -0.202 4.137 4.340 -0.000 0.000 0.596 435 L C 0.221 177.125 176.870 0.058 0.000 1.310 435 L CA 0.312 55.220 54.840 0.114 0.000 0.966 435 L CB -2.809 39.340 42.059 0.151 0.000 1.626 435 L HN 0.547 nan 8.230 nan 0.000 0.865 436 T N -2.984 111.564 114.554 -0.010 0.000 2.753 436 T HA 0.299 4.649 4.350 -0.000 0.000 0.309 436 T C 1.353 176.040 174.700 -0.021 0.000 1.043 436 T CA 0.356 62.433 62.100 -0.038 0.000 0.964 436 T CB 0.343 69.090 68.868 -0.201 0.000 1.206 436 T HN 0.394 nan 8.240 nan 0.000 0.528 437 Y N -0.396 119.980 120.300 0.128 0.000 2.241 437 Y HA 0.028 4.578 4.550 -0.000 0.000 0.286 437 Y C 2.585 178.696 175.900 0.352 0.000 1.166 437 Y CA 0.835 59.088 58.100 0.255 0.000 1.203 437 Y CB -1.509 37.082 38.460 0.218 0.000 0.977 437 Y HN 0.603 nan 8.280 nan 0.000 0.529 438 A N 1.392 123.736 122.820 -0.794 0.000 2.066 438 A HA 0.206 4.526 4.320 -0.000 0.000 0.218 438 A C 1.757 179.159 177.584 -0.303 0.000 1.157 438 A CA 0.689 52.292 52.037 -0.724 0.000 0.670 438 A CB -1.231 17.186 19.000 -0.971 0.000 0.804 438 A HN 0.572 nan 8.150 nan 0.000 0.453 439 G N -0.594 108.185 108.800 -0.035 0.000 2.448 439 G HA2 0.434 4.394 3.960 -0.000 0.000 0.285 439 G HA3 0.434 4.394 3.960 -0.000 0.000 0.285 439 G C -0.651 174.473 174.900 0.374 0.000 1.176 439 G CA -0.373 44.801 45.100 0.123 0.000 0.852 439 G HN 0.182 nan 8.290 nan 0.000 0.530 440 N N 1.597 120.512 118.700 0.358 0.000 2.599 440 N HA 0.105 4.844 4.740 -0.000 0.000 0.283 440 N C 1.010 176.681 175.510 0.267 0.000 1.160 440 N CA -0.585 52.728 53.050 0.439 0.000 0.869 440 N CB 1.619 40.436 38.487 0.549 0.000 1.448 440 N HN 0.278 nan 8.380 nan 0.000 0.535 441 L N 2.359 123.675 121.223 0.155 0.000 2.191 441 L HA -0.040 4.300 4.340 -0.000 0.000 0.212 441 L C 2.050 178.966 176.870 0.076 0.000 1.103 441 L CA 1.040 55.893 54.840 0.022 0.000 0.769 441 L CB -0.103 41.908 42.059 -0.080 0.000 0.908 441 L HN 0.592 nan 8.230 nan 0.000 0.438 442 M N -1.016 118.701 119.600 0.195 0.000 2.279 442 M HA -0.159 4.321 4.480 -0.000 0.000 0.264 442 M C 2.092 178.582 176.300 0.316 0.000 1.062 442 M CA 1.357 56.819 55.300 0.270 0.000 1.099 442 M CB -0.272 32.535 32.600 0.344 0.000 1.394 442 M HN 0.133 nan 8.290 nan 0.000 0.426 443 S N 0.297 116.175 115.700 0.296 0.000 2.561 443 S HA 0.091 4.561 4.470 -0.000 0.000 0.225 443 S C 1.676 176.107 174.600 -0.281 0.000 0.977 443 S CA 0.634 58.756 58.200 -0.130 0.000 0.926 443 S CB -0.095 63.048 63.200 -0.096 0.000 0.769 443 S HN 0.456 nan 8.310 nan 0.000 0.533 444 L N 0.397 121.546 121.223 -0.123 0.000 2.515 444 L HA 0.247 4.586 4.340 -0.000 0.000 0.223 444 L C 2.594 179.313 176.870 -0.251 0.000 1.079 444 L CA 0.462 55.185 54.840 -0.196 0.000 0.857 444 L CB -0.552 41.426 42.059 -0.136 0.000 1.050 444 L HN 0.294 nan 8.230 nan 0.000 0.476 445 A N 1.660 124.395 122.820 -0.141 0.000 1.929 445 A HA -0.211 4.109 4.320 -0.000 0.000 0.221 445 A C -0.129 177.376 177.584 -0.131 0.000 1.211 445 A CA 2.174 54.142 52.037 -0.115 0.000 0.657 445 A CB -1.963 17.032 19.000 -0.009 0.000 0.827 445 A HN 0.293 nan 8.150 nan 0.000 0.462 446 P HA -0.129 nan 4.420 nan 0.000 0.216 446 P C 1.116 178.336 177.300 -0.134 0.000 1.150 446 P CA 2.263 65.316 63.100 -0.078 0.000 0.843 446 P CB -0.324 31.352 31.700 -0.041 0.000 0.787 447 V N -5.946 113.831 119.914 -0.230 0.000 3.253 447 V HA 0.581 4.701 4.120 -0.000 0.000 0.320 447 V C 1.833 177.629 176.094 -0.497 0.000 1.442 447 V CA 0.351 62.489 62.300 -0.271 0.000 1.097 447 V CB -0.575 31.110 31.823 -0.231 0.000 1.008 447 V HN -0.036 nan 8.190 nan 0.000 0.463 448 A N 0.488 122.951 122.820 -0.595 0.000 2.019 448 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 448 A C 1.963 179.317 177.584 -0.384 0.000 1.164 448 A CA 1.913 53.432 52.037 -0.862 0.000 0.644 448 A CB -0.368 18.313 19.000 -0.532 0.000 0.805 448 A HN 0.624 nan 8.150 nan 0.000 0.449 449 Q N -0.101 119.585 119.800 -0.191 0.000 2.322 449 Q HA 0.166 4.506 4.340 -0.000 0.000 0.203 449 Q C 0.615 176.613 176.000 -0.003 0.000 0.923 449 Q CA 0.022 55.795 55.803 -0.050 0.000 0.949 449 Q CB 0.164 28.878 28.738 -0.041 0.000 1.039 449 Q HN 0.511 nan 8.270 nan 0.000 0.496 450 S N -0.232 115.463 115.700 -0.009 0.000 2.592 450 S HA 0.046 4.516 4.470 -0.000 0.000 0.271 450 S C 0.930 175.607 174.600 0.128 0.000 1.326 450 S CA -0.366 57.864 58.200 0.049 0.000 1.024 450 S CB 1.049 64.270 63.200 0.036 0.000 0.921 450 S HN 0.310 nan 8.310 nan 0.000 0.527 451 E N 1.753 122.007 120.200 0.089 0.000 2.208 451 E HA -0.013 4.337 4.350 -0.000 0.000 0.193 451 E C 1.382 178.042 176.600 0.100 0.000 0.988 451 E CA 0.633 57.085 56.400 0.087 0.000 0.828 451 E CB 0.102 29.834 29.700 0.053 0.000 0.763 451 E HN 0.573 nan 8.360 nan 0.000 0.478 452 R N -0.295 120.268 120.500 0.106 0.000 2.335 452 R HA 0.100 4.440 4.340 -0.000 0.000 0.223 452 R C -0.283 176.109 176.300 0.154 0.000 0.940 452 R CA -0.135 56.024 56.100 0.098 0.000 1.086 452 R CB 0.080 30.420 30.300 0.066 0.000 1.073 452 R HN -0.030 nan 8.270 nan 0.000 0.504 453 F N 1.051 121.009 119.950 0.014 0.000 2.482 453 F HA 0.614 5.141 4.527 -0.000 0.000 0.331 453 F C -0.943 174.881 175.800 0.040 0.000 1.115 453 F CA -1.260 56.750 58.000 0.017 0.000 0.955 453 F CB 1.348 40.355 39.000 0.012 0.000 1.136 453 F HN -0.118 nan 8.300 nan 0.000 0.452 454 A N 5.925 128.192 122.820 -0.922 0.000 2.455 454 A HA 0.715 5.035 4.320 -0.000 0.000 0.300 454 A C -2.326 174.759 177.584 -0.833 0.000 1.040 454 A CA -0.493 51.132 52.037 -0.687 0.000 0.697 454 A CB 0.956 19.785 19.000 -0.284 0.000 1.265 454 A HN 0.740 nan 8.150 nan 0.000 0.407 455 F N 1.468 121.040 119.950 -0.630 0.000 2.529 455 F HA 0.659 5.186 4.527 -0.000 0.000 0.320 455 F C -0.555 175.119 175.800 -0.209 0.000 1.118 455 F CA -0.463 57.300 58.000 -0.397 0.000 0.915 455 F CB 1.942 40.847 39.000 -0.158 0.000 1.161 455 F HN 0.508 nan 8.300 nan 0.000 0.445 456 E N 5.111 124.692 120.200 -1.032 0.000 2.182 456 E HA 0.108 4.458 4.350 -0.000 0.000 0.258 456 E C -0.958 175.033 176.600 -1.016 0.000 0.879 456 E CA -0.624 55.316 56.400 -0.766 0.000 0.754 456 E CB 1.841 31.255 29.700 -0.476 0.000 1.162 456 E HN 0.595 nan 8.360 nan 0.000 0.419 457 K N 3.367 123.361 120.400 -0.677 0.000 2.243 457 K HA 0.210 4.530 4.320 -0.000 0.000 0.232 457 K C -0.706 175.777 176.600 -0.196 0.000 1.237 457 K CA -0.048 56.018 56.287 -0.369 0.000 1.161 457 K CB -0.106 32.427 32.500 0.055 0.000 1.505 457 K HN 0.144 nan 8.250 nan 0.000 0.271 458 V N 1.739 121.514 119.914 -0.231 0.000 2.815 458 V HA 0.168 4.288 4.120 -0.000 0.000 0.314 458 V C -0.341 175.707 176.094 -0.077 0.000 1.064 458 V CA -1.065 61.160 62.300 -0.127 0.000 0.952 458 V CB 1.874 33.613 31.823 -0.141 0.000 1.020 458 V HN 0.514 nan 8.190 nan 0.000 0.439 459 D N 2.292 122.672 120.400 -0.033 0.000 2.280 459 D HA 0.259 4.899 4.640 -0.000 0.000 0.243 459 D C 1.225 177.524 176.300 -0.001 0.000 1.129 459 D CA -0.421 53.576 54.000 -0.006 0.000 0.848 459 D CB 1.510 42.318 40.800 0.013 0.000 1.107 459 D HN 0.564 nan 8.370 nan 0.000 0.471 460 I N 0.589 121.164 120.570 0.008 0.000 2.657 460 I HA -0.195 3.975 4.170 -0.000 0.000 0.261 460 I C 1.539 177.668 176.117 0.019 0.000 1.212 460 I CA 0.634 61.941 61.300 0.011 0.000 1.453 460 I CB -0.360 37.654 38.000 0.023 0.000 1.092 460 I HN 0.181 nan 8.210 nan 0.000 0.452 461 C N 0.832 120.150 119.300 0.030 0.000 2.539 461 C HA 0.083 4.543 4.460 -0.000 0.000 0.268 461 C C 1.227 176.239 174.990 0.036 0.000 1.395 461 C CA 0.029 59.070 59.018 0.039 0.000 1.757 461 C CB -1.400 26.366 27.740 0.043 0.000 1.851 461 C HN 0.479 nan 8.230 nan 0.000 0.545 462 D N 0.930 121.345 120.400 0.025 0.000 2.483 462 D HA 0.087 4.727 4.640 -0.000 0.000 0.220 462 D C 1.407 177.722 176.300 0.026 0.000 1.173 462 D CA 0.046 54.061 54.000 0.024 0.000 0.964 462 D CB 0.291 41.100 40.800 0.015 0.000 1.046 462 D HN 0.161 nan 8.370 nan 0.000 0.517 463 R N 3.282 123.800 120.500 0.029 0.000 2.103 463 R HA -0.200 4.140 4.340 -0.000 0.000 0.242 463 R C 1.733 178.053 176.300 0.033 0.000 1.142 463 R CA 2.195 58.311 56.100 0.027 0.000 0.960 463 R CB -0.377 29.939 30.300 0.025 0.000 0.858 463 R HN 0.396 nan 8.270 nan 0.000 0.439 464 A N 0.438 123.276 122.820 0.030 0.000 1.855 464 A HA -0.109 4.211 4.320 -0.000 0.000 0.215 464 A C 2.032 179.637 177.584 0.035 0.000 1.191 464 A CA 1.528 53.583 52.037 0.031 0.000 0.613 464 A CB -0.556 18.458 19.000 0.024 0.000 0.829 464 A HN 0.366 nan 8.150 nan 0.000 0.442 465 E N -0.002 120.213 120.200 0.025 0.000 2.118 465 E HA -0.148 4.202 4.350 -0.000 0.000 0.195 465 E C 2.057 178.671 176.600 0.025 0.000 0.992 465 E CA 0.747 57.156 56.400 0.015 0.000 0.804 465 E CB -0.370 29.329 29.700 -0.002 0.000 0.741 465 E HN 0.642 nan 8.360 nan 0.000 0.458 466 L N 0.162 121.412 121.223 0.045 0.000 2.017 466 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 466 L C 2.497 179.487 176.870 0.199 0.000 1.073 466 L CA 1.213 56.111 54.840 0.097 0.000 0.745 466 L CB -0.504 41.632 42.059 0.128 0.000 0.894 466 L HN 0.081 nan 8.230 nan 0.000 0.432 467 A N -0.050 122.861 122.820 0.151 0.000 1.933 467 A HA -0.264 4.055 4.320 -0.000 0.000 0.218 467 A C 2.371 180.054 177.584 0.164 0.000 1.175 467 A CA 1.818 53.955 52.037 0.165 0.000 0.628 467 A CB -0.584 18.465 19.000 0.083 0.000 0.814 467 A HN 0.380 nan 8.150 nan 0.000 0.444 468 R N -0.294 120.267 120.500 0.101 0.000 2.080 468 R HA -0.128 4.212 4.340 -0.000 0.000 0.236 468 R C 1.945 178.294 176.300 0.082 0.000 1.137 468 R CA 2.081 58.225 56.100 0.073 0.000 0.943 468 R CB -0.616 29.707 30.300 0.039 0.000 0.846 468 R HN 0.257 nan 8.270 nan 0.000 0.431 469 V N 0.768 120.719 119.914 0.061 0.000 2.282 469 V HA -0.273 3.847 4.120 -0.000 0.000 0.249 469 V C 2.167 178.280 176.094 0.031 0.000 1.057 469 V CA 2.061 64.391 62.300 0.050 0.000 1.032 469 V CB -0.649 31.107 31.823 -0.111 0.000 0.645 469 V HN 0.286 nan 8.190 nan 0.000 0.447 470 F N 0.442 120.370 119.950 -0.036 0.000 2.216 470 F HA -0.179 4.348 4.527 -0.000 0.000 0.300 470 F C 2.545 178.331 175.800 -0.023 0.000 1.085 470 F CA 2.033 59.934 58.000 -0.165 0.000 1.326 470 F CB -0.794 38.049 39.000 -0.262 0.000 1.027 470 F HN 0.090 nan 8.300 nan 0.000 0.497 471 T N -0.835 113.864 114.554 0.243 0.000 2.770 471 T HA -0.128 4.222 4.350 -0.000 0.000 0.263 471 T C 1.829 176.598 174.700 0.115 0.000 1.039 471 T CA 1.383 63.608 62.100 0.208 0.000 1.142 471 T CB -0.176 68.774 68.868 0.136 0.000 0.868 471 T HN 0.285 nan 8.240 nan 0.000 0.435 472 E N 0.332 120.551 120.200 0.031 0.000 2.047 472 E HA -0.118 4.232 4.350 -0.000 0.000 0.191 472 E C 2.077 178.553 176.600 -0.208 0.000 0.987 472 E CA 0.965 57.288 56.400 -0.127 0.000 0.799 472 E CB -0.107 29.437 29.700 -0.259 0.000 0.752 472 E HN 0.623 nan 8.360 nan 0.000 0.449 473 H N -0.001 119.051 119.070 -0.031 0.000 2.562 473 H HA 0.104 4.660 4.556 -0.000 0.000 0.267 473 H C 0.122 175.460 175.328 0.017 0.000 0.959 473 H CA 0.299 56.322 56.048 -0.042 0.000 1.204 473 H CB 0.495 30.182 29.762 -0.126 0.000 1.430 473 H HN 0.099 nan 8.280 nan 0.000 0.545 474 Q N 0.516 120.428 119.800 0.187 0.000 2.447 474 Q HA -0.117 4.223 4.340 -0.000 0.000 0.348 474 Q C -2.412 173.764 176.000 0.293 0.000 1.421 474 Q CA 0.207 56.209 55.803 0.332 0.000 0.978 474 Q CB -1.552 27.365 28.738 0.299 0.000 1.191 474 Q HN 0.488 nan 8.270 nan 0.000 0.371 475 P HA 0.058 nan 4.420 nan 0.000 0.272 475 P C -0.089 177.456 177.300 0.408 0.000 1.223 475 P CA 0.076 63.268 63.100 0.154 0.000 0.784 475 P CB 0.522 32.204 31.700 -0.030 0.000 0.923 476 D N -0.645 119.943 120.400 0.314 0.000 2.367 476 D HA 0.134 4.774 4.640 -0.000 0.000 0.207 476 D C 0.149 176.618 176.300 0.282 0.000 1.034 476 D CA 0.535 54.770 54.000 0.390 0.000 0.861 476 D CB 0.168 41.100 40.800 0.220 0.000 0.943 476 D HN 0.341 nan 8.370 nan 0.000 0.515 477 C N -0.159 119.203 119.300 0.103 0.000 3.284 477 C HA 0.578 5.038 4.460 -0.000 0.000 0.338 477 C C -1.794 173.098 174.990 -0.163 0.000 1.237 477 C CA -0.622 58.283 59.018 -0.188 0.000 1.276 477 C CB 0.625 28.293 27.740 -0.121 0.000 1.601 477 C HN -0.088 nan 8.230 nan 0.000 0.494 478 V N 5.350 125.081 119.914 -0.306 0.000 2.540 478 V HA 0.617 4.737 4.120 -0.000 0.000 0.302 478 V C -0.208 175.643 176.094 -0.406 0.000 1.035 478 V CA -0.291 61.821 62.300 -0.314 0.000 0.873 478 V CB 1.756 33.399 31.823 -0.299 0.000 0.992 478 V HN 0.890 nan 8.190 nan 0.000 0.428 479 M N 4.423 123.829 119.600 -0.324 0.000 2.093 479 M HA 0.398 4.877 4.480 -0.000 0.000 0.297 479 M C -1.128 175.010 176.300 -0.271 0.000 0.938 479 M CA -0.571 54.535 55.300 -0.325 0.000 0.920 479 M CB 1.377 33.823 32.600 -0.256 0.000 1.517 479 M HN 0.737 nan 8.290 nan 0.000 0.427 480 H N 3.821 122.642 119.070 -0.415 0.000 2.690 480 H HA 0.407 4.963 4.556 -0.000 0.000 0.289 480 H C -0.523 174.687 175.328 -0.197 0.000 1.089 480 H CA -0.193 55.708 56.048 -0.246 0.000 1.299 480 H CB 0.658 30.333 29.762 -0.145 0.000 1.405 480 H HN 0.703 nan 8.280 nan 0.000 0.463 481 L N 3.660 124.690 121.223 -0.321 0.000 2.781 481 L HA 0.427 4.767 4.340 -0.000 0.000 0.245 481 L C 1.020 177.723 176.870 -0.278 0.000 1.118 481 L CA 0.377 55.014 54.840 -0.338 0.000 0.918 481 L CB 0.168 42.084 42.059 -0.239 0.000 1.246 481 L HN 0.637 nan 8.230 nan 0.000 0.526 482 A N 0.810 123.513 122.820 -0.195 0.000 2.524 482 A HA 0.600 4.920 4.320 -0.000 0.000 0.250 482 A C 0.280 177.827 177.584 -0.062 0.000 1.078 482 A CA 0.778 52.781 52.037 -0.058 0.000 0.761 482 A CB -0.265 18.782 19.000 0.077 0.000 1.012 482 A HN 0.293 nan 8.150 nan 0.000 0.500 483 A N 2.187 124.999 122.820 -0.012 0.000 2.597 483 A HA 0.643 4.963 4.320 -0.000 0.000 0.292 483 A C -0.992 176.646 177.584 0.090 0.000 1.057 483 A CA -0.522 51.549 52.037 0.058 0.000 0.674 483 A CB 0.953 19.988 19.000 0.058 0.000 1.278 483 A HN 0.931 nan 8.150 nan 0.000 0.416 484 E N 0.194 120.508 120.200 0.190 0.000 2.158 484 E HA 0.589 4.938 4.350 -0.000 0.000 0.271 484 E C 0.627 177.407 176.600 0.300 0.000 0.911 484 E CA 0.141 56.664 56.400 0.205 0.000 0.767 484 E CB 1.410 31.264 29.700 0.256 0.000 1.120 484 E HN 0.690 nan 8.360 nan 0.000 0.405 485 S N 2.974 118.738 115.700 0.106 0.000 2.503 485 S HA 0.115 4.585 4.470 -0.000 0.000 0.215 485 S C 0.380 174.958 174.600 -0.037 0.000 1.003 485 S CA -0.010 58.083 58.200 -0.179 0.000 0.910 485 S CB -0.412 62.593 63.200 -0.325 0.000 0.790 485 S HN 0.617 nan 8.310 nan 0.000 0.514 486 H N 0.591 119.690 119.070 0.048 0.000 2.582 486 H HA 0.440 4.996 4.556 -0.000 0.000 0.345 486 H C -0.954 174.344 175.328 -0.050 0.000 1.104 486 H CA -0.616 55.417 56.048 -0.024 0.000 1.390 486 H CB 1.192 30.949 29.762 -0.009 0.000 1.461 486 H HN 0.033 nan 8.280 nan 0.000 0.551 487 V N 5.464 125.343 119.914 -0.058 0.000 2.239 487 V HA 0.031 4.151 4.120 -0.000 0.000 0.267 487 V C -0.070 176.003 176.094 -0.035 0.000 1.056 487 V CA -0.562 61.577 62.300 -0.269 0.000 0.830 487 V CB 0.389 31.905 31.823 -0.511 0.000 1.090 487 V HN 0.792 nan 8.190 nan 0.000 0.459 488 D N 3.336 123.819 120.400 0.139 0.000 2.411 488 D HA 0.317 4.957 4.640 -0.000 0.000 0.251 488 D C 0.505 176.889 176.300 0.139 0.000 1.201 488 D CA -0.559 53.514 54.000 0.120 0.000 0.996 488 D CB 1.020 41.915 40.800 0.159 0.000 1.101 488 D HN 0.277 nan 8.370 nan 0.000 0.504 489 R N 0.035 120.589 120.500 0.092 0.000 2.734 489 R HA 0.082 4.422 4.340 -0.000 0.000 0.266 489 R C 0.920 177.282 176.300 0.103 0.000 1.044 489 R CA 0.047 56.196 56.100 0.081 0.000 1.128 489 R CB 0.164 30.495 30.300 0.052 0.000 1.010 489 R HN 0.470 nan 8.270 nan 0.000 0.461 490 S N 0.546 116.299 115.700 0.090 0.000 2.568 490 S HA 0.015 4.485 4.470 -0.000 0.000 0.232 490 S C 1.492 176.123 174.600 0.052 0.000 0.975 490 S CA -0.413 57.834 58.200 0.078 0.000 0.949 490 S CB 0.096 63.345 63.200 0.082 0.000 0.829 490 S HN 0.502 nan 8.310 nan 0.000 0.479 491 I N 3.090 123.688 120.570 0.047 0.000 2.454 491 I HA -0.028 4.142 4.170 -0.000 0.000 0.254 491 I C 0.308 176.444 176.117 0.032 0.000 1.156 491 I CA 1.039 62.360 61.300 0.035 0.000 1.433 491 I CB -0.543 37.476 38.000 0.032 0.000 1.082 491 I HN 0.273 nan 8.210 nan 0.000 0.432 492 D N 0.454 120.876 120.400 0.036 0.000 2.538 492 D HA 0.424 5.064 4.640 -0.000 0.000 0.231 492 D C 0.791 177.109 176.300 0.030 0.000 1.229 492 D CA 0.655 54.674 54.000 0.032 0.000 0.828 492 D CB 0.716 41.537 40.800 0.035 0.000 1.035 492 D HN 0.341 nan 8.370 nan 0.000 0.495 493 G N 1.631 110.448 108.800 0.028 0.000 2.353 493 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.615 493 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.615 493 G C -2.866 172.045 174.900 0.018 0.000 1.280 493 G CA -1.199 43.913 45.100 0.020 0.000 1.000 493 G HN -0.131 nan 8.290 nan 0.000 0.516 494 P HA 0.478 nan 4.420 nan 0.000 0.265 494 P C 0.470 177.759 177.300 -0.018 0.000 1.193 494 P CA 0.736 63.816 63.100 -0.033 0.000 0.765 494 P CB 0.721 32.382 31.700 -0.064 0.000 0.823 495 A N 3.266 126.074 122.820 -0.020 0.000 2.406 495 A HA 0.406 4.726 4.320 -0.000 0.000 0.243 495 A C 1.732 179.328 177.584 0.021 0.000 1.082 495 A CA 0.303 52.387 52.037 0.079 0.000 0.786 495 A CB -0.254 18.939 19.000 0.321 0.000 1.029 495 A HN 0.574 nan 8.150 nan 0.000 0.495 496 A N 0.776 123.690 122.820 0.157 0.000 1.978 496 A HA -0.044 4.276 4.320 -0.000 0.000 0.220 496 A C 1.691 179.377 177.584 0.170 0.000 1.170 496 A CA 2.129 54.258 52.037 0.153 0.000 0.636 496 A CB -0.944 18.179 19.000 0.205 0.000 0.810 496 A HN 1.520 nan 8.150 nan 0.000 0.448 497 F N -0.478 119.549 119.950 0.130 0.000 2.186 497 F HA -0.080 4.447 4.527 -0.000 0.000 0.299 497 F C 1.688 177.549 175.800 0.101 0.000 1.090 497 F CA 0.620 58.706 58.000 0.143 0.000 1.307 497 F CB -0.633 38.485 39.000 0.197 0.000 1.019 497 F HN 0.096 nan 8.300 nan 0.000 0.489 498 I N 1.124 121.200 120.570 -0.823 0.000 2.202 498 I HA -0.153 4.017 4.170 -0.000 0.000 0.242 498 I C 2.460 178.455 176.117 -0.203 0.000 1.091 498 I CA 1.218 62.177 61.300 -0.568 0.000 1.368 498 I CB -1.137 36.501 38.000 -0.605 0.000 1.058 498 I HN 0.198 nan 8.210 nan 0.000 0.410 499 E N 0.576 120.696 120.200 -0.134 0.000 2.023 499 E HA -0.175 4.175 4.350 -0.000 0.000 0.196 499 E C 2.193 178.801 176.600 0.014 0.000 1.003 499 E CA 1.876 58.254 56.400 -0.038 0.000 0.809 499 E CB -0.629 29.067 29.700 -0.006 0.000 0.755 499 E HN 0.410 nan 8.360 nan 0.000 0.449 500 T N 2.254 116.836 114.554 0.048 0.000 2.737 500 T HA -0.091 4.258 4.350 -0.000 0.000 0.265 500 T C 1.620 176.386 174.700 0.110 0.000 1.038 500 T CA 1.423 63.576 62.100 0.089 0.000 1.144 500 T CB -0.198 68.739 68.868 0.115 0.000 0.866 500 T HN 0.070 nan 8.240 nan 0.000 0.434 501 N N 0.776 119.537 118.700 0.102 0.000 2.171 501 N HA 0.118 4.858 4.740 -0.000 0.000 0.184 501 N C 1.815 177.373 175.510 0.081 0.000 1.021 501 N CA 0.891 54.006 53.050 0.110 0.000 0.854 501 N CB -0.179 38.368 38.487 0.101 0.000 0.994 501 N HN 0.396 nan 8.380 nan 0.000 0.426 502 I N -0.535 120.051 120.570 0.026 0.000 2.681 502 I HA -0.030 4.140 4.170 -0.000 0.000 0.247 502 I C 1.895 178.025 176.117 0.023 0.000 1.091 502 I CA 0.298 61.603 61.300 0.008 0.000 1.442 502 I CB -0.214 37.768 38.000 -0.030 0.000 1.219 502 I HN -0.167 nan 8.210 nan 0.000 0.451 503 V N 1.466 121.389 119.914 0.014 0.000 2.343 503 V HA -0.210 3.910 4.120 -0.000 0.000 0.247 503 V C 2.581 178.736 176.094 0.102 0.000 1.051 503 V CA 2.323 64.655 62.300 0.053 0.000 1.036 503 V CB -1.440 30.396 31.823 0.022 0.000 0.654 503 V HN 0.594 nan 8.190 nan 0.000 0.451 504 G N -0.802 108.040 108.800 0.070 0.000 2.422 504 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.218 504 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.218 504 G C 1.677 176.581 174.900 0.007 0.000 1.140 504 G CA 1.423 46.558 45.100 0.058 0.000 0.775 504 G HN 0.473 nan 8.290 nan 0.000 0.545 505 T N -0.240 114.333 114.554 0.032 0.000 2.821 505 T HA -0.115 4.234 4.350 -0.000 0.000 0.267 505 T C 1.913 176.480 174.700 -0.221 0.000 1.046 505 T CA 1.160 63.215 62.100 -0.075 0.000 1.139 505 T CB -0.278 68.596 68.868 0.009 0.000 0.871 505 T HN 0.423 nan 8.240 nan 0.000 0.454 506 Y N 2.341 122.483 120.300 -0.264 0.000 2.145 506 Y HA -0.211 4.339 4.550 -0.000 0.000 0.286 506 Y C 2.471 178.226 175.900 -0.240 0.000 1.145 506 Y CA 1.757 59.650 58.100 -0.345 0.000 1.148 506 Y CB -0.922 37.422 38.460 -0.194 0.000 0.981 506 Y HN 0.097 nan 8.280 nan 0.000 0.507 507 T N 1.511 115.920 114.554 -0.242 0.000 2.720 507 T HA -0.224 4.126 4.350 -0.000 0.000 0.268 507 T C 1.762 176.319 174.700 -0.238 0.000 1.037 507 T CA 1.663 63.616 62.100 -0.244 0.000 1.144 507 T CB -0.696 68.158 68.868 -0.023 0.000 0.864 507 T HN 0.336 nan 8.240 nan 0.000 0.444 508 L N 0.763 121.873 121.223 -0.188 0.000 2.056 508 L HA 0.093 4.432 4.340 -0.000 0.000 0.207 508 L C 2.178 178.964 176.870 -0.140 0.000 1.078 508 L CA 1.437 56.228 54.840 -0.082 0.000 0.749 508 L CB -0.775 41.202 42.059 -0.136 0.000 0.901 508 L HN 0.243 nan 8.230 nan 0.000 0.433 509 L N -0.712 120.255 121.223 -0.426 0.000 2.012 509 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 509 L C 2.673 179.329 176.870 -0.356 0.000 1.073 509 L CA 1.313 55.747 54.840 -0.677 0.000 0.748 509 L CB -0.629 40.674 42.059 -1.260 0.000 0.891 509 L HN 0.303 nan 8.230 nan 0.000 0.431 510 E N -0.082 119.908 120.200 -0.350 0.000 2.072 510 E HA -0.180 4.170 4.350 -0.000 0.000 0.191 510 E C 2.266 178.754 176.600 -0.187 0.000 0.985 510 E CA 1.327 57.598 56.400 -0.214 0.000 0.801 510 E CB -0.232 29.255 29.700 -0.355 0.000 0.750 510 E HN 0.471 nan 8.360 nan 0.000 0.452 511 A N 1.537 124.240 122.820 -0.195 0.000 1.902 511 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 511 A C 2.423 179.709 177.584 -0.496 0.000 1.181 511 A CA 2.178 54.083 52.037 -0.220 0.000 0.623 511 A CB -0.594 18.376 19.000 -0.051 0.000 0.818 511 A HN 0.268 nan 8.150 nan 0.000 0.443 512 A N -0.549 122.003 122.820 -0.446 0.000 1.898 512 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 512 A C 2.238 179.740 177.584 -0.138 0.000 1.181 512 A CA 1.658 53.421 52.037 -0.456 0.000 0.620 512 A CB -0.498 18.607 19.000 0.175 0.000 0.819 512 A HN 0.540 nan 8.150 nan 0.000 0.442 513 R N -0.388 120.081 120.500 -0.051 0.000 2.091 513 R HA -0.154 4.185 4.340 -0.000 0.000 0.238 513 R C 2.313 178.653 176.300 0.067 0.000 1.136 513 R CA 1.499 57.652 56.100 0.088 0.000 0.959 513 R CB -0.398 29.922 30.300 0.032 0.000 0.856 513 R HN 0.468 nan 8.270 nan 0.000 0.437 514 A N -0.086 122.698 122.820 -0.060 0.000 1.877 514 A HA -0.236 4.084 4.320 -0.000 0.000 0.216 514 A C 2.017 179.562 177.584 -0.065 0.000 1.186 514 A CA 1.473 53.465 52.037 -0.074 0.000 0.620 514 A CB -0.916 18.031 19.000 -0.088 0.000 0.822 514 A HN 0.614 nan 8.150 nan 0.000 0.443 515 Y N -1.416 118.729 120.300 -0.258 0.000 2.145 515 Y HA -0.216 4.334 4.550 -0.000 0.000 0.286 515 Y C 2.206 177.972 175.900 -0.224 0.000 1.145 515 Y CA 2.047 59.992 58.100 -0.259 0.000 1.148 515 Y CB -0.606 37.584 38.460 -0.450 0.000 0.981 515 Y HN 0.509 nan 8.280 nan 0.000 0.507 516 W N 1.828 122.885 121.300 -0.406 0.000 2.358 516 W HA -0.218 4.441 4.660 -0.001 0.000 0.303 516 W C 2.026 178.334 176.519 -0.352 0.000 1.208 516 W CA 2.092 59.111 57.345 -0.544 0.000 1.274 516 W CB -0.842 28.362 29.460 -0.426 0.000 1.138 516 W HN 0.026 nan 8.180 nan 0.000 0.515 517 N N 0.438 118.955 118.700 -0.305 0.000 2.272 517 N HA -0.136 4.604 4.740 -0.000 0.000 0.185 517 N C 1.254 176.509 175.510 -0.424 0.000 1.014 517 N CA 1.726 54.495 53.050 -0.470 0.000 0.870 517 N CB -0.640 37.719 38.487 -0.213 0.000 0.975 517 N HN 0.235 nan 8.380 nan 0.000 0.433 518 A N -0.202 122.400 122.820 -0.364 0.000 2.460 518 A HA 0.274 4.594 4.320 -0.000 0.000 0.258 518 A C 0.644 178.016 177.584 -0.353 0.000 1.300 518 A CA -0.288 51.564 52.037 -0.308 0.000 0.913 518 A CB 0.087 18.945 19.000 -0.237 0.000 1.031 518 A HN 0.084 nan 8.150 nan 0.000 0.512 519 L N 0.807 121.759 121.223 -0.452 0.000 2.399 519 L HA 0.306 4.646 4.340 -0.000 0.000 0.265 519 L C 1.064 177.762 176.870 -0.287 0.000 1.089 519 L CA -0.597 54.006 54.840 -0.396 0.000 0.802 519 L CB 1.508 43.299 42.059 -0.445 0.000 1.180 519 L HN 0.417 nan 8.230 nan 0.000 0.454 520 T N -2.492 111.947 114.554 -0.192 0.000 2.918 520 T HA 0.047 4.396 4.350 -0.000 0.000 0.302 520 T C 1.035 175.666 174.700 -0.115 0.000 1.045 520 T CA -0.748 61.272 62.100 -0.133 0.000 1.114 520 T CB 1.051 69.868 68.868 -0.084 0.000 0.965 520 T HN 0.507 nan 8.240 nan 0.000 0.540 521 E N 1.740 121.882 120.200 -0.097 0.000 2.169 521 E HA -0.234 4.116 4.350 -0.000 0.000 0.202 521 E C 1.881 178.470 176.600 -0.019 0.000 1.016 521 E CA 1.996 58.356 56.400 -0.068 0.000 0.817 521 E CB -0.259 29.411 29.700 -0.050 0.000 0.736 521 E HN 0.927 nan 8.360 nan 0.000 0.462 522 D N 0.516 120.911 120.400 -0.008 0.000 2.084 522 D HA -0.169 4.471 4.640 -0.000 0.000 0.196 522 D C 1.576 177.911 176.300 0.058 0.000 0.985 522 D CA 0.971 54.986 54.000 0.025 0.000 0.826 522 D CB -0.454 40.359 40.800 0.021 0.000 0.978 522 D HN 0.147 nan 8.370 nan 0.000 0.456 523 K N 0.400 120.825 120.400 0.043 0.000 2.288 523 K HA -0.047 4.272 4.320 -0.000 0.000 0.201 523 K C 2.206 178.901 176.600 0.158 0.000 1.048 523 K CA 0.422 56.766 56.287 0.096 0.000 0.956 523 K CB 0.129 32.656 32.500 0.045 0.000 0.746 523 K HN 0.080 nan 8.250 nan 0.000 0.461 524 K N 1.135 121.579 120.400 0.073 0.000 2.062 524 K HA -0.095 4.225 4.320 -0.000 0.000 0.205 524 K C 2.107 178.930 176.600 0.370 0.000 1.051 524 K CA 1.617 57.974 56.287 0.117 0.000 0.941 524 K CB 0.103 32.491 32.500 -0.186 0.000 0.719 524 K HN 0.080 nan 8.250 nan 0.000 0.440 525 S N -0.335 115.506 115.700 0.235 0.000 2.453 525 S HA 0.020 4.490 4.470 -0.000 0.000 0.231 525 S C 2.005 176.751 174.600 0.243 0.000 1.005 525 S CA 0.598 58.942 58.200 0.239 0.000 0.949 525 S CB 0.141 63.427 63.200 0.144 0.000 0.774 525 S HN 0.329 nan 8.310 nan 0.000 0.510 526 A N 0.707 123.674 122.820 0.246 0.000 2.081 526 A HA 0.390 4.710 4.320 -0.000 0.000 0.214 526 A C 0.591 178.342 177.584 0.278 0.000 1.158 526 A CA -0.312 51.854 52.037 0.215 0.000 0.724 526 A CB -0.569 18.541 19.000 0.185 0.000 0.826 526 A HN 0.502 nan 8.150 nan 0.000 0.463 527 F N 0.825 120.909 119.950 0.223 0.000 2.553 527 F HA 0.459 4.985 4.527 -0.000 0.000 0.356 527 F C 0.462 176.357 175.800 0.159 0.000 1.142 527 F CA 0.155 58.300 58.000 0.241 0.000 1.322 527 F CB 0.419 39.656 39.000 0.395 0.000 1.126 527 F HN 0.053 nan 8.300 nan 0.000 0.599 528 R N 4.535 124.669 120.500 -0.610 0.000 2.584 528 R HA 0.384 4.724 4.340 -0.000 0.000 0.276 528 R C -2.103 173.866 176.300 -0.550 0.000 1.046 528 R CA -0.824 55.033 56.100 -0.406 0.000 0.906 528 R CB 1.134 31.315 30.300 -0.198 0.000 1.215 528 R HN 0.569 nan 8.270 nan 0.000 0.449 529 F N 3.537 123.276 119.950 -0.353 0.000 2.382 529 F HA 0.378 4.905 4.527 -0.000 0.000 0.361 529 F C -0.661 175.151 175.800 0.019 0.000 1.109 529 F CA -0.421 57.473 58.000 -0.178 0.000 1.031 529 F CB 0.654 39.603 39.000 -0.084 0.000 1.234 529 F HN 0.521 nan 8.300 nan 0.000 0.445 530 H N 4.932 123.833 119.070 -0.282 0.000 2.541 530 H HA 0.239 4.794 4.556 -0.000 0.000 0.316 530 H C -1.187 174.094 175.328 -0.078 0.000 1.043 530 H CA -0.865 55.123 56.048 -0.099 0.000 1.232 530 H CB 0.518 30.205 29.762 -0.125 0.000 1.406 530 H HN 0.721 nan 8.280 nan 0.000 0.469 531 H N 4.942 124.149 119.070 0.228 0.000 2.489 531 H HA 0.262 4.818 4.556 -0.000 0.000 0.322 531 H C -1.055 174.290 175.328 0.030 0.000 1.091 531 H CA -0.609 55.517 56.048 0.130 0.000 1.291 531 H CB 0.496 30.435 29.762 0.295 0.000 1.436 531 H HN 0.540 nan 8.280 nan 0.000 0.480 532 I N 3.997 124.197 120.570 -0.617 0.000 2.321 532 I HA 0.249 4.419 4.170 -0.000 0.000 0.291 532 I C 0.396 176.125 176.117 -0.647 0.000 0.998 532 I CA 0.253 61.252 61.300 -0.502 0.000 1.227 532 I CB 1.201 38.957 38.000 -0.406 0.000 1.368 532 I HN 0.552 nan 8.210 nan 0.000 0.466 533 S N 3.431 118.885 115.700 -0.411 0.000 2.855 533 S HA 0.745 5.214 4.470 -0.000 0.000 0.308 533 S C -0.400 174.073 174.600 -0.213 0.000 1.077 533 S CA -0.341 57.660 58.200 -0.331 0.000 0.896 533 S CB 1.616 64.656 63.200 -0.267 0.000 1.339 533 S HN 0.634 nan 8.310 nan 0.000 0.602 534 T N -0.169 114.239 114.554 -0.243 0.000 2.906 534 T HA 0.388 4.738 4.350 -0.000 0.000 0.295 534 T C -0.334 174.162 174.700 -0.341 0.000 1.075 534 T CA -0.309 61.662 62.100 -0.215 0.000 1.005 534 T CB 1.194 69.979 68.868 -0.139 0.000 1.136 534 T HN 0.686 nan 8.240 nan 0.000 0.498 535 D N 1.312 121.559 120.400 -0.256 0.000 2.363 535 D HA -0.030 4.610 4.640 -0.000 0.000 0.220 535 D C 1.071 177.077 176.300 -0.490 0.000 0.994 535 D CA 0.557 54.362 54.000 -0.325 0.000 0.890 535 D CB -0.045 40.757 40.800 0.003 0.000 0.906 535 D HN 0.793 nan 8.370 nan 0.000 0.530 536 E N 0.489 120.476 120.200 -0.355 0.000 2.338 536 E HA -0.103 4.247 4.350 -0.000 0.000 0.197 536 E C 2.231 178.597 176.600 -0.391 0.000 1.007 536 E CA 0.956 57.178 56.400 -0.296 0.000 0.849 536 E CB -0.062 29.544 29.700 -0.157 0.000 0.774 536 E HN 0.409 nan 8.360 nan 0.000 0.506 537 V N -1.294 118.237 119.914 -0.639 0.000 2.759 537 V HA -0.216 3.903 4.120 -0.000 0.000 0.256 537 V C 1.585 177.200 176.094 -0.799 0.000 1.080 537 V CA 1.242 63.050 62.300 -0.821 0.000 1.101 537 V CB -0.818 30.256 31.823 -1.249 0.000 0.698 537 V HN 0.115 nan 8.190 nan 0.000 0.477 538 Y N 2.389 122.305 120.300 -0.640 0.000 2.516 538 Y HA 0.485 5.035 4.550 -0.000 0.000 0.291 538 Y C 2.023 177.768 175.900 -0.258 0.000 1.131 538 Y CA 0.254 58.023 58.100 -0.552 0.000 1.281 538 Y CB -0.750 37.123 38.460 -0.978 0.000 1.013 538 Y HN 0.583 nan 8.280 nan 0.000 0.554 539 G N 0.076 108.832 108.800 -0.073 0.000 2.509 539 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.259 539 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.259 539 G C -0.809 174.272 174.900 0.302 0.000 1.169 539 G CA -0.091 45.077 45.100 0.113 0.000 0.953 539 G HN 0.171 nan 8.290 nan 0.000 0.563 540 D N 0.420 120.965 120.400 0.242 0.000 2.217 540 D HA 0.642 5.282 4.640 -0.000 0.000 0.248 540 D C 0.330 176.465 176.300 -0.275 0.000 1.008 540 D CA -0.345 53.720 54.000 0.108 0.000 0.914 540 D CB 1.449 42.324 40.800 0.124 0.000 1.182 540 D HN 0.451 nan 8.370 nan 0.000 0.451 541 L N 2.034 123.000 121.223 -0.429 0.000 2.292 541 L HA 0.208 4.548 4.340 -0.000 0.000 0.284 541 L C 0.400 176.935 176.870 -0.558 0.000 1.065 541 L CA -0.481 53.994 54.840 -0.608 0.000 0.806 541 L CB 0.762 42.430 42.059 -0.652 0.000 1.175 541 L HN 0.319 nan 8.230 nan 0.000 0.431 542 H N 1.920 120.924 119.070 -0.110 0.000 2.507 542 H HA 0.451 5.007 4.556 -0.000 0.000 0.271 542 H C -0.284 174.987 175.328 -0.094 0.000 1.224 542 H CA -0.073 55.925 56.048 -0.083 0.000 1.000 542 H CB 0.825 30.565 29.762 -0.036 0.000 1.663 542 H HN 0.536 nan 8.280 nan 0.000 0.548 543 S N -0.807 114.840 115.700 -0.089 0.000 2.663 543 S HA 0.144 4.614 4.470 -0.000 0.000 0.264 543 S C 0.299 174.787 174.600 -0.187 0.000 1.112 543 S CA -0.278 57.859 58.200 -0.104 0.000 0.823 543 S CB 1.484 64.634 63.200 -0.083 0.000 1.111 543 S HN 0.228 nan 8.310 nan 0.000 0.476 544 T N 0.605 115.059 114.554 -0.166 0.000 3.084 544 T HA 0.250 4.600 4.350 -0.000 0.000 0.270 544 T C -0.070 174.490 174.700 -0.233 0.000 1.008 544 T CA 0.659 62.637 62.100 -0.204 0.000 0.900 544 T CB -0.315 68.476 68.868 -0.129 0.000 1.084 544 T HN 0.605 nan 8.240 nan 0.000 0.538 545 D N -0.038 120.234 120.400 -0.213 0.000 2.520 545 D HA 0.097 4.737 4.640 -0.000 0.000 0.223 545 D C -0.317 175.892 176.300 -0.153 0.000 1.186 545 D CA -0.306 53.615 54.000 -0.132 0.000 0.821 545 D CB -0.047 40.749 40.800 -0.007 0.000 1.072 545 D HN 0.416 nan 8.370 nan 0.000 0.518 546 D N 0.508 120.711 120.400 -0.328 0.000 2.225 546 D HA 0.435 5.075 4.640 -0.000 0.000 0.249 546 D C -0.497 175.425 176.300 -0.631 0.000 1.052 546 D CA -0.442 53.410 54.000 -0.247 0.000 0.909 546 D CB 0.824 41.522 40.800 -0.169 0.000 1.186 546 D HN -0.090 nan 8.370 nan 0.000 0.431 547 F N -0.670 119.163 119.950 -0.196 0.000 2.593 547 F HA 0.445 4.972 4.527 -0.000 0.000 0.320 547 F C -0.295 175.384 175.800 -0.201 0.000 1.060 547 F CA -1.337 56.514 58.000 -0.248 0.000 0.940 547 F CB 1.185 40.110 39.000 -0.124 0.000 1.268 547 F HN 0.068 nan 8.300 nan 0.000 0.475 548 F N 0.948 120.909 119.950 0.019 0.000 2.445 548 F HA 0.454 4.981 4.527 -0.000 0.000 0.359 548 F C 0.770 176.423 175.800 -0.244 0.000 1.101 548 F CA -0.942 56.920 58.000 -0.230 0.000 1.177 548 F CB 0.457 39.309 39.000 -0.247 0.000 1.110 548 F HN 0.402 nan 8.300 nan 0.000 0.522 549 T N -1.064 113.401 114.554 -0.149 0.000 2.927 549 T HA 0.386 4.736 4.350 -0.000 0.000 0.286 549 T C 0.655 175.231 174.700 -0.206 0.000 1.040 549 T CA -0.784 61.254 62.100 -0.103 0.000 1.010 549 T CB 1.315 70.168 68.868 -0.025 0.000 1.177 549 T HN 0.403 nan 8.240 nan 0.000 0.546 550 E N 0.405 120.592 120.200 -0.021 0.000 2.515 550 E HA 0.041 4.391 4.350 -0.000 0.000 0.201 550 E C 1.490 178.151 176.600 0.102 0.000 1.071 550 E CA 1.016 57.467 56.400 0.084 0.000 0.880 550 E CB -0.220 29.514 29.700 0.057 0.000 0.828 550 E HN 0.838 nan 8.360 nan 0.000 0.540 551 T N -3.924 110.652 114.554 0.036 0.000 3.084 551 T HA 0.135 4.485 4.350 -0.000 0.000 0.270 551 T C 0.598 175.347 174.700 0.082 0.000 1.008 551 T CA -0.522 61.622 62.100 0.074 0.000 0.900 551 T CB 0.194 69.091 68.868 0.048 0.000 1.084 551 T HN -0.201 nan 8.240 nan 0.000 0.538 552 T N 5.243 119.799 114.554 0.003 0.000 2.901 552 T HA 0.363 4.713 4.350 -0.000 0.000 0.301 552 T C -2.421 172.439 174.700 0.266 0.000 1.012 552 T CA -0.696 61.428 62.100 0.040 0.000 1.135 552 T CB 0.748 69.462 68.868 -0.256 0.000 0.936 552 T HN 0.227 nan 8.240 nan 0.000 0.539 553 P HA 0.114 nan 4.420 nan 0.000 0.270 553 P C -0.654 176.917 177.300 0.452 0.000 1.223 553 P CA -0.365 62.924 63.100 0.314 0.000 0.785 553 P CB 0.280 32.110 31.700 0.217 0.000 0.923 554 Y N 0.433 120.835 120.300 0.170 0.000 2.309 554 Y HA 0.445 4.994 4.550 -0.000 0.000 0.327 554 Y C 0.946 176.911 175.900 0.108 0.000 1.172 554 Y CA -0.422 57.749 58.100 0.119 0.000 1.280 554 Y CB 0.627 39.144 38.460 0.095 0.000 1.234 554 Y HN 0.429 nan 8.280 nan 0.000 0.512 555 A N 4.515 127.429 122.820 0.157 0.000 3.455 555 A HA 0.323 4.643 4.320 -0.000 0.000 0.225 555 A C -2.849 174.773 177.584 0.064 0.000 1.052 555 A CA -1.096 51.021 52.037 0.134 0.000 1.005 555 A CB -0.415 18.684 19.000 0.166 0.000 1.318 555 A HN 0.422 nan 8.150 nan 0.000 0.639 556 P HA 0.093 nan 4.420 nan 0.000 0.266 556 P C 0.830 178.148 177.300 0.030 0.000 1.195 556 P CA 0.764 63.848 63.100 -0.027 0.000 0.768 556 P CB 1.289 32.961 31.700 -0.046 0.000 0.838 557 S N 0.312 116.030 115.700 0.030 0.000 2.578 557 S HA 0.154 4.624 4.470 -0.000 0.000 0.228 557 S C 0.614 175.242 174.600 0.045 0.000 1.022 557 S CA -0.009 58.222 58.200 0.053 0.000 0.967 557 S CB -0.222 63.024 63.200 0.077 0.000 0.914 557 S HN 0.585 nan 8.310 nan 0.000 0.515 558 S N 0.574 116.297 115.700 0.037 0.000 2.638 558 S HA 0.694 5.163 4.470 -0.000 0.000 0.302 558 S C -2.523 172.109 174.600 0.054 0.000 1.096 558 S CA -1.391 56.833 58.200 0.040 0.000 0.953 558 S CB 1.409 64.637 63.200 0.047 0.000 1.107 558 S HN -0.082 nan 8.310 nan 0.000 0.503 559 P HA -0.094 nan 4.420 nan 0.000 0.215 559 P C 1.154 178.544 177.300 0.149 0.000 1.153 559 P CA 1.114 64.282 63.100 0.114 0.000 0.853 559 P CB -0.212 31.457 31.700 -0.052 0.000 0.788 560 Y N 1.226 121.460 120.300 -0.110 0.000 2.128 560 Y HA -0.240 4.310 4.550 -0.000 0.000 0.284 560 Y C 2.399 178.314 175.900 0.025 0.000 1.154 560 Y CA 2.388 60.466 58.100 -0.036 0.000 1.149 560 Y CB -0.923 37.466 38.460 -0.119 0.000 0.976 560 Y HN 0.000 nan 8.280 nan 0.000 0.505 561 S N 0.163 115.765 115.700 -0.164 0.000 2.428 561 S HA -0.054 4.416 4.470 -0.000 0.000 0.230 561 S C 2.175 176.651 174.600 -0.207 0.000 1.014 561 S CA 0.594 58.621 58.200 -0.287 0.000 0.957 561 S CB -0.899 62.221 63.200 -0.133 0.000 0.784 561 S HN 0.533 nan 8.310 nan 0.000 0.499 562 A N 2.490 125.269 122.820 -0.070 0.000 1.902 562 A HA -0.040 4.280 4.320 -0.000 0.000 0.217 562 A C 2.545 180.123 177.584 -0.010 0.000 1.181 562 A CA 2.046 54.083 52.037 -0.001 0.000 0.623 562 A CB -1.413 17.630 19.000 0.071 0.000 0.818 562 A HN 0.802 nan 8.150 nan 0.000 0.443 563 S N -0.161 115.539 115.700 0.000 0.000 2.370 563 S HA -0.213 4.257 4.470 -0.000 0.000 0.226 563 S C 1.941 176.487 174.600 -0.090 0.000 1.033 563 S CA 1.626 59.829 58.200 0.006 0.000 1.011 563 S CB -0.314 62.992 63.200 0.177 0.000 0.852 563 S HN 0.483 nan 8.310 nan 0.000 0.457 564 K N 1.552 121.804 120.400 -0.246 0.000 2.103 564 K HA 0.211 4.530 4.320 -0.000 0.000 0.204 564 K C 2.593 179.117 176.600 -0.128 0.000 1.052 564 K CA 1.111 57.263 56.287 -0.225 0.000 0.945 564 K CB -1.030 31.233 32.500 -0.394 0.000 0.722 564 K HN 0.517 nan 8.250 nan 0.000 0.443 565 A N 1.564 124.291 122.820 -0.156 0.000 1.908 565 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 565 A C 2.397 179.878 177.584 -0.173 0.000 1.181 565 A CA 2.108 54.083 52.037 -0.103 0.000 0.627 565 A CB -0.586 18.403 19.000 -0.019 0.000 0.818 565 A HN 0.249 nan 8.150 nan 0.000 0.445 566 S N 0.523 116.201 115.700 -0.037 0.000 2.359 566 S HA -0.201 4.269 4.470 -0.000 0.000 0.224 566 S C 2.373 176.982 174.600 0.015 0.000 1.035 566 S CA 1.803 60.034 58.200 0.052 0.000 1.018 566 S CB -0.598 62.635 63.200 0.055 0.000 0.876 566 S HN 0.944 nan 8.310 nan 0.000 0.448 567 S N 2.331 118.028 115.700 -0.004 0.000 2.383 567 S HA -0.203 4.267 4.470 -0.000 0.000 0.229 567 S C 1.338 175.875 174.600 -0.105 0.000 1.030 567 S CA 1.503 59.681 58.200 -0.037 0.000 1.002 567 S CB -0.639 62.601 63.200 0.067 0.000 0.829 567 S HN 0.353 nan 8.310 nan 0.000 0.467 568 D N 1.186 121.593 120.400 0.011 0.000 2.117 568 D HA -0.077 4.563 4.640 -0.000 0.000 0.197 568 D C 1.974 178.278 176.300 0.006 0.000 0.987 568 D CA 1.434 55.462 54.000 0.048 0.000 0.829 568 D CB -0.683 40.182 40.800 0.110 0.000 0.961 568 D HN 0.505 nan 8.370 nan 0.000 0.460 569 H N 0.439 119.521 119.070 0.019 0.000 2.352 569 H HA -0.033 4.523 4.556 -0.000 0.000 0.299 569 H C 2.438 177.770 175.328 0.007 0.000 1.097 569 H CA 0.595 56.630 56.048 -0.021 0.000 1.311 569 H CB -0.573 29.174 29.762 -0.024 0.000 1.377 569 H HN 0.178 nan 8.280 nan 0.000 0.504 570 L N -0.235 121.049 121.223 0.103 0.000 2.012 570 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 570 L C 2.671 179.513 176.870 -0.047 0.000 1.073 570 L CA 0.902 55.743 54.840 0.002 0.000 0.748 570 L CB -0.553 41.361 42.059 -0.242 0.000 0.891 570 L HN 0.074 nan 8.230 nan 0.000 0.431 571 V N -0.255 119.559 119.914 -0.166 0.000 2.392 571 V HA -0.292 3.827 4.120 -0.000 0.000 0.249 571 V C 2.647 178.761 176.094 0.034 0.000 1.059 571 V CA 1.731 63.938 62.300 -0.156 0.000 1.051 571 V CB -0.676 31.036 31.823 -0.186 0.000 0.658 571 V HN 0.411 nan 8.190 nan 0.000 0.455 572 R N -0.093 120.453 120.500 0.078 0.000 2.075 572 R HA -0.064 4.276 4.340 -0.000 0.000 0.232 572 R C 2.441 178.810 176.300 0.115 0.000 1.126 572 R CA 1.412 57.568 56.100 0.095 0.000 0.963 572 R CB -0.575 29.778 30.300 0.088 0.000 0.858 572 R HN 0.526 nan 8.270 nan 0.000 0.435 573 A N 0.395 123.318 122.820 0.172 0.000 2.019 573 A HA -0.163 4.156 4.320 -0.000 0.000 0.219 573 A C 1.837 179.543 177.584 0.203 0.000 1.164 573 A CA 0.744 52.883 52.037 0.169 0.000 0.644 573 A CB -0.781 18.330 19.000 0.184 0.000 0.805 573 A HN 0.491 nan 8.150 nan 0.000 0.449 574 W N -0.646 120.632 121.300 -0.038 0.000 2.388 574 W HA -0.141 4.519 4.660 -0.000 0.000 0.294 574 W C 1.995 178.509 176.519 -0.008 0.000 1.212 574 W CA 1.213 58.583 57.345 0.042 0.000 1.271 574 W CB -0.149 29.294 29.460 -0.029 0.000 1.126 574 W HN 0.461 nan 8.180 nan 0.000 0.535 575 L N 1.170 122.482 121.223 0.149 0.000 1.994 575 L HA -0.148 4.191 4.340 -0.000 0.000 0.208 575 L C 2.433 179.301 176.870 -0.003 0.000 1.071 575 L CA 1.944 56.811 54.840 0.044 0.000 0.745 575 L CB -0.889 41.191 42.059 0.036 0.000 0.892 575 L HN -0.199 nan 8.230 nan 0.000 0.431 576 R N -1.272 119.213 120.500 -0.025 0.000 2.152 576 R HA -0.088 4.251 4.340 -0.000 0.000 0.232 576 R C 1.902 178.107 176.300 -0.158 0.000 1.117 576 R CA 1.658 57.717 56.100 -0.069 0.000 0.981 576 R CB -0.431 29.832 30.300 -0.061 0.000 0.870 576 R HN 0.464 nan 8.270 nan 0.000 0.451 577 T N -0.905 113.466 114.554 -0.305 0.000 3.004 577 T HA 0.010 4.360 4.350 -0.000 0.000 0.243 577 T C 0.824 175.150 174.700 -0.623 0.000 1.020 577 T CA 0.850 62.592 62.100 -0.598 0.000 1.145 577 T CB 0.002 68.274 68.868 -0.993 0.000 0.876 577 T HN 0.174 nan 8.240 nan 0.000 0.449 578 Y N 0.390 120.590 120.300 -0.167 0.000 2.444 578 Y HA 0.452 5.002 4.550 -0.001 0.000 0.249 578 Y C 1.906 177.843 175.900 0.061 0.000 1.134 578 Y CA -0.431 57.615 58.100 -0.090 0.000 1.261 578 Y CB 0.042 38.390 38.460 -0.188 0.000 1.143 578 Y HN 0.343 nan 8.280 nan 0.000 0.523 579 G N 0.559 109.442 108.800 0.139 0.000 2.179 579 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.260 579 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.260 579 G C 0.102 174.949 174.900 -0.088 0.000 0.977 579 G CA 0.063 45.248 45.100 0.143 0.000 0.641 579 G HN 0.249 nan 8.290 nan 0.000 0.533 580 L N 2.934 124.000 121.223 -0.262 0.000 2.584 580 L HA 0.400 4.739 4.340 -0.000 0.000 0.272 580 L C -1.556 175.111 176.870 -0.339 0.000 1.195 580 L CA -1.088 53.340 54.840 -0.686 0.000 0.920 580 L CB 0.202 42.051 42.059 -0.351 0.000 1.173 580 L HN -0.007 nan 8.230 nan 0.000 0.489 581 P HA 0.127 nan 4.420 nan 0.000 0.266 581 P C -0.989 176.310 177.300 -0.002 0.000 1.419 581 P CA -0.208 62.843 63.100 -0.082 0.000 1.112 581 P CB -0.221 31.482 31.700 0.006 0.000 1.438 582 T N 1.523 116.101 114.554 0.040 0.000 2.912 582 T HA 0.769 5.118 4.350 -0.000 0.000 0.288 582 T C -0.434 174.347 174.700 0.134 0.000 1.030 582 T CA -0.778 61.407 62.100 0.141 0.000 1.020 582 T CB 1.106 70.041 68.868 0.111 0.000 1.056 582 T HN -0.009 nan 8.240 nan 0.000 0.480 583 L N 0.899 122.235 121.223 0.189 0.000 2.376 583 L HA 0.786 5.126 4.340 -0.000 0.000 0.258 583 L C -0.786 176.235 176.870 0.253 0.000 1.013 583 L CA -1.204 53.727 54.840 0.151 0.000 0.822 583 L CB 1.296 43.401 42.059 0.077 0.000 1.388 583 L HN 0.760 nan 8.230 nan 0.000 0.413 584 I N 0.395 121.093 120.570 0.212 0.000 2.686 584 I HA 0.682 4.852 4.170 -0.000 0.000 0.295 584 I C -0.732 175.523 176.117 0.230 0.000 1.114 584 I CA -0.389 61.070 61.300 0.265 0.000 1.038 584 I CB 2.747 40.887 38.000 0.233 0.000 1.238 584 I HN 0.825 nan 8.210 nan 0.000 0.420 585 T N 1.048 115.755 114.554 0.255 0.000 2.861 585 T HA 0.578 4.928 4.350 -0.000 0.000 0.287 585 T C -0.797 173.968 174.700 0.109 0.000 1.003 585 T CA -0.930 61.313 62.100 0.238 0.000 0.977 585 T CB 1.370 70.445 68.868 0.345 0.000 0.996 585 T HN 0.465 nan 8.240 nan 0.000 0.448 586 N N 1.172 119.927 118.700 0.092 0.000 2.342 586 N HA 0.697 5.437 4.740 -0.000 0.000 0.293 586 N C -0.347 175.171 175.510 0.014 0.000 1.026 586 N CA -0.651 52.400 53.050 0.003 0.000 0.857 586 N CB 1.468 39.935 38.487 -0.033 0.000 1.256 586 N HN 1.068 nan 8.380 nan 0.000 0.484 587 C N 0.009 119.267 119.300 -0.070 0.000 2.973 587 C HA 0.876 5.336 4.460 -0.000 0.000 0.329 587 C C 0.535 175.457 174.990 -0.115 0.000 1.327 587 C CA -0.791 58.142 59.018 -0.141 0.000 1.632 587 C CB 0.816 28.295 27.740 -0.435 0.000 2.098 587 C HN 0.739 nan 8.230 nan 0.000 0.469 588 S N 0.825 116.455 115.700 -0.116 0.000 2.666 588 S HA 0.472 4.942 4.470 -0.000 0.000 0.279 588 S C -0.438 174.086 174.600 -0.127 0.000 1.149 588 S CA -0.538 57.611 58.200 -0.085 0.000 1.020 588 S CB -0.208 62.965 63.200 -0.045 0.000 1.127 588 S HN 0.861 nan 8.310 nan 0.000 0.537 589 N N 1.798 120.386 118.700 -0.187 0.000 2.411 589 N HA 0.143 4.883 4.740 -0.000 0.000 0.261 589 N C -0.378 175.201 175.510 0.115 0.000 1.248 589 N CA 0.426 53.383 53.050 -0.156 0.000 0.885 589 N CB -0.288 37.834 38.487 -0.610 0.000 1.062 589 N HN 0.493 nan 8.380 nan 0.000 0.471 590 N N 0.992 119.833 118.700 0.234 0.000 2.489 590 N HA 0.436 5.176 4.740 -0.000 0.000 0.284 590 N C -1.102 174.751 175.510 0.571 0.000 1.158 590 N CA -0.510 52.717 53.050 0.295 0.000 0.965 590 N CB 1.228 39.797 38.487 0.137 0.000 1.195 590 N HN 0.541 nan 8.380 nan 0.000 0.506 591 Y N -2.088 118.462 120.300 0.416 0.000 2.609 591 Y HA 0.747 5.297 4.550 -0.000 0.000 0.336 591 Y C -0.267 175.805 175.900 0.288 0.000 1.129 591 Y CA -0.791 57.540 58.100 0.384 0.000 1.040 591 Y CB 1.189 39.870 38.460 0.369 0.000 1.310 591 Y HN 0.733 nan 8.280 nan 0.000 0.460 592 G N 0.504 109.449 108.800 0.243 0.000 2.362 592 G HA2 0.334 4.293 3.960 -0.000 0.000 0.288 592 G HA3 0.334 4.293 3.960 -0.000 0.000 0.288 592 G C -3.524 171.372 174.900 -0.006 0.000 1.305 592 G CA -1.062 44.017 45.100 -0.035 0.000 0.910 592 G HN 0.537 nan 8.290 nan 0.000 0.518 593 P HA 0.410 nan 4.420 nan 0.000 0.269 593 P C -0.492 176.194 177.300 -1.024 0.000 1.215 593 P CA 0.662 62.865 63.100 -1.495 0.000 0.780 593 P CB -0.036 30.449 31.700 -2.025 0.000 0.898 594 Y N -3.039 116.193 120.300 -1.780 0.000 4.409 594 Y HA -0.274 4.276 4.550 -0.000 0.000 0.228 594 Y C 0.737 176.599 175.900 -0.063 0.000 1.108 594 Y CA 0.806 58.137 58.100 -1.281 0.000 1.955 594 Y CB -2.978 35.062 38.460 -0.699 0.000 1.615 594 Y HN 0.528 nan 8.280 nan 0.000 0.665 595 H N -0.135 118.977 119.070 0.070 0.000 2.548 595 H HA 0.301 4.857 4.556 -0.000 0.000 0.331 595 H C 0.285 175.916 175.328 0.505 0.000 1.093 595 H CA -0.989 55.010 56.048 -0.082 0.000 1.367 595 H CB 0.430 29.953 29.762 -0.400 0.000 1.455 595 H HN -0.053 nan 8.280 nan 0.000 0.519 596 F N 5.702 125.784 119.950 0.220 0.000 2.572 596 F HA 0.020 4.547 4.527 -0.000 0.000 0.370 596 F C -1.248 174.548 175.800 -0.008 0.000 1.103 596 F CA -2.098 55.995 58.000 0.154 0.000 1.286 596 F CB 0.544 39.580 39.000 0.060 0.000 1.105 596 F HN 0.616 nan 8.300 nan 0.000 0.583 597 P HA -0.213 nan 4.420 nan 0.000 0.218 597 P C 1.101 178.362 177.300 -0.064 0.000 1.146 597 P CA 1.597 64.693 63.100 -0.007 0.000 0.813 597 P CB 0.019 31.711 31.700 -0.014 0.000 0.778 598 E N -1.065 119.134 120.200 -0.000 0.000 2.489 598 E HA -0.004 4.346 4.350 -0.000 0.000 0.193 598 E C 0.318 176.885 176.600 -0.054 0.000 1.057 598 E CA 0.485 56.878 56.400 -0.012 0.000 0.866 598 E CB -0.277 29.454 29.700 0.053 0.000 0.916 598 E HN 0.184 nan 8.360 nan 0.000 0.500 599 K N 1.004 121.320 120.400 -0.140 0.000 2.138 599 K HA 0.088 4.408 4.320 -0.000 0.000 0.251 599 K C 1.269 177.758 176.600 -0.186 0.000 1.015 599 K CA -0.590 55.565 56.287 -0.220 0.000 0.917 599 K CB 1.191 33.330 32.500 -0.602 0.000 1.021 599 K HN -0.025 nan 8.250 nan 0.000 0.485 600 L N 2.358 123.537 121.223 -0.074 0.000 1.978 600 L HA -0.286 4.054 4.340 -0.000 0.000 0.235 600 L C 2.127 178.916 176.870 -0.134 0.000 1.094 600 L CA 1.905 56.727 54.840 -0.030 0.000 0.814 600 L CB -0.817 41.322 42.059 0.132 0.000 0.911 600 L HN 0.730 nan 8.230 nan 0.000 0.442 601 I N -0.294 120.187 120.570 -0.148 0.000 2.091 601 I HA -0.272 3.898 4.170 -0.000 0.000 0.239 601 I C -0.224 175.704 176.117 -0.315 0.000 1.061 601 I CA 2.010 63.167 61.300 -0.240 0.000 1.317 601 I CB -1.760 36.106 38.000 -0.224 0.000 1.031 601 I HN 0.344 nan 8.210 nan 0.000 0.401 602 P HA -0.165 nan 4.420 nan 0.000 0.218 602 P C 1.791 178.805 177.300 -0.476 0.000 1.149 602 P CA 1.143 63.891 63.100 -0.587 0.000 0.817 602 P CB -0.032 31.372 31.700 -0.493 0.000 0.785 603 L N -1.324 119.708 121.223 -0.319 0.000 1.994 603 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 603 L C 2.267 178.982 176.870 -0.257 0.000 1.071 603 L CA 2.145 56.838 54.840 -0.245 0.000 0.745 603 L CB -1.347 40.614 42.059 -0.164 0.000 0.892 603 L HN -0.134 nan 8.230 nan 0.000 0.431 604 M N -0.645 118.805 119.600 -0.250 0.000 2.082 604 M HA -0.240 4.240 4.480 -0.000 0.000 0.258 604 M C 2.381 178.514 176.300 -0.278 0.000 1.069 604 M CA 1.838 56.994 55.300 -0.240 0.000 1.102 604 M CB -1.211 31.250 32.600 -0.233 0.000 1.336 604 M HN 0.277 nan 8.290 nan 0.000 0.404 605 I N -0.239 120.122 120.570 -0.349 0.000 2.127 605 I HA -0.344 3.826 4.170 -0.000 0.000 0.241 605 I C 2.326 178.215 176.117 -0.380 0.000 1.075 605 I CA 1.268 62.339 61.300 -0.381 0.000 1.334 605 I CB -0.531 37.185 38.000 -0.472 0.000 1.040 605 I HN 0.236 nan 8.210 nan 0.000 0.405 606 L N 0.059 121.015 121.223 -0.446 0.000 2.093 606 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 606 L C 2.191 178.907 176.870 -0.257 0.000 1.085 606 L CA 1.545 56.116 54.840 -0.448 0.000 0.755 606 L CB -0.801 40.917 42.059 -0.569 0.000 0.904 606 L HN 0.339 nan 8.230 nan 0.000 0.435 607 N N -0.031 118.542 118.700 -0.212 0.000 2.106 607 N HA -0.158 4.582 4.740 -0.000 0.000 0.188 607 N C 1.993 177.447 175.510 -0.093 0.000 1.029 607 N CA 1.002 53.974 53.050 -0.130 0.000 0.848 607 N CB -0.077 38.336 38.487 -0.124 0.000 1.007 607 N HN 0.297 nan 8.380 nan 0.000 0.423 608 A N 1.829 124.573 122.820 -0.127 0.000 1.873 608 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 608 A C 2.143 179.730 177.584 0.004 0.000 1.193 608 A CA 1.158 53.153 52.037 -0.071 0.000 0.629 608 A CB -0.991 17.867 19.000 -0.236 0.000 0.826 608 A HN 0.218 nan 8.150 nan 0.000 0.447 609 L N -1.102 120.065 121.223 -0.092 0.000 2.189 609 L HA -0.251 4.089 4.340 -0.000 0.000 0.214 609 L C 2.817 179.726 176.870 0.065 0.000 1.097 609 L CA 1.086 55.927 54.840 0.002 0.000 0.764 609 L CB -0.388 41.635 42.059 -0.060 0.000 0.900 609 L HN 0.508 nan 8.230 nan 0.000 0.436 610 A N -0.939 121.895 122.820 0.023 0.000 2.132 610 A HA 0.292 4.611 4.320 -0.000 0.000 0.213 610 A C 1.601 179.211 177.584 0.044 0.000 1.154 610 A CA 0.719 52.779 52.037 0.038 0.000 0.753 610 A CB -0.091 18.915 19.000 0.010 0.000 0.826 610 A HN 0.480 nan 8.150 nan 0.000 0.469 611 G N -0.118 108.712 108.800 0.050 0.000 2.204 611 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.244 611 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.244 611 G C -0.134 174.771 174.900 0.008 0.000 1.062 611 G CA 0.370 45.493 45.100 0.038 0.000 0.798 611 G HN 0.533 nan 8.290 nan 0.000 0.496 612 K N 0.039 120.436 120.400 -0.005 0.000 2.208 612 K HA 0.607 4.926 4.320 -0.000 0.000 0.247 612 K C 0.634 177.209 176.600 -0.041 0.000 0.953 612 K CA -0.569 55.704 56.287 -0.023 0.000 0.837 612 K CB 1.772 34.254 32.500 -0.031 0.000 1.131 612 K HN 0.171 nan 8.250 nan 0.000 0.431 613 S N 1.272 116.944 115.700 -0.047 0.000 2.561 613 S HA -0.027 4.443 4.470 -0.000 0.000 0.294 613 S C 0.053 174.593 174.600 -0.099 0.000 1.294 613 S CA -0.078 58.081 58.200 -0.068 0.000 1.055 613 S CB 0.011 63.174 63.200 -0.060 0.000 0.819 613 S HN 0.358 nan 8.310 nan 0.000 0.503 614 L N 6.981 128.125 121.223 -0.131 0.000 2.426 614 L HA 0.333 4.673 4.340 -0.000 0.000 0.255 614 L C -2.236 174.488 176.870 -0.243 0.000 1.080 614 L CA -2.108 52.627 54.840 -0.174 0.000 0.960 614 L CB 1.009 42.966 42.059 -0.169 0.000 1.326 614 L HN 0.464 nan 8.230 nan 0.000 0.441 615 P HA 0.042 nan 4.420 nan 0.000 0.266 615 P C -0.546 176.452 177.300 -0.505 0.000 1.215 615 P CA 0.135 63.036 63.100 -0.331 0.000 0.763 615 P CB 1.068 32.595 31.700 -0.289 0.000 0.806 616 V N 5.888 125.496 119.914 -0.511 0.000 2.380 616 V HA 0.255 4.375 4.120 -0.000 0.000 0.286 616 V C -0.325 175.624 176.094 -0.242 0.000 1.015 616 V CA -0.682 61.337 62.300 -0.469 0.000 0.834 616 V CB 0.274 31.816 31.823 -0.469 0.000 1.009 616 V HN 0.353 nan 8.190 nan 0.000 0.428 617 Y N 2.449 122.796 120.300 0.078 0.000 2.300 617 Y HA 0.716 5.266 4.550 -0.000 0.000 0.328 617 Y C 1.317 177.311 175.900 0.156 0.000 1.270 617 Y CA 0.345 58.515 58.100 0.117 0.000 1.352 617 Y CB 0.187 38.691 38.460 0.073 0.000 1.286 617 Y HN 0.934 nan 8.280 nan 0.000 0.536 618 G N 1.368 110.359 108.800 0.318 0.000 2.578 618 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.275 618 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.275 618 G C 0.345 175.350 174.900 0.175 0.000 1.271 618 G CA 0.551 45.769 45.100 0.196 0.000 0.941 618 G HN 0.893 nan 8.290 nan 0.000 0.564 619 N N 1.504 120.264 118.700 0.099 0.000 2.512 619 N HA 0.342 5.082 4.740 -0.000 0.000 0.183 619 N C 1.754 177.369 175.510 0.176 0.000 1.073 619 N CA 1.555 54.623 53.050 0.030 0.000 0.911 619 N CB 0.086 38.569 38.487 -0.008 0.000 0.964 619 N HN 2.046 nan 8.380 nan 0.000 0.447 620 G N 0.355 109.291 108.800 0.227 0.000 2.136 620 G HA2 -0.265 3.694 3.960 -0.000 0.000 0.242 620 G HA3 -0.265 3.694 3.960 -0.000 0.000 0.242 620 G C 0.646 175.639 174.900 0.154 0.000 0.989 620 G CA -0.093 45.147 45.100 0.232 0.000 0.682 620 G HN 0.252 nan 8.290 nan 0.000 0.522 621 Q N -0.335 119.536 119.800 0.118 0.000 2.360 621 Q HA 0.108 4.447 4.340 -0.000 0.000 0.202 621 Q C 1.203 177.244 176.000 0.069 0.000 0.915 621 Q CA 0.291 56.139 55.803 0.074 0.000 0.943 621 Q CB 0.360 29.123 28.738 0.043 0.000 1.064 621 Q HN 0.855 nan 8.270 nan 0.000 0.511 622 Q N 0.967 120.831 119.800 0.106 0.000 2.297 622 Q HA 0.199 4.539 4.340 -0.000 0.000 0.267 622 Q C -0.874 175.197 176.000 0.118 0.000 1.006 622 Q CA -0.021 55.851 55.803 0.116 0.000 0.896 622 Q CB 0.464 29.305 28.738 0.173 0.000 1.186 622 Q HN 0.118 nan 8.270 nan 0.000 0.392 623 I N 3.979 124.593 120.570 0.074 0.000 2.385 623 I HA 0.416 4.586 4.170 -0.000 0.000 0.294 623 I C -0.110 176.054 176.117 0.078 0.000 0.988 623 I CA -0.244 61.088 61.300 0.053 0.000 1.265 623 I CB 1.577 39.560 38.000 -0.029 0.000 1.388 623 I HN 0.603 nan 8.210 nan 0.000 0.480 624 R N 2.898 123.431 120.500 0.054 0.000 2.774 624 R HA 0.357 4.697 4.340 -0.000 0.000 0.272 624 R C -1.469 174.723 176.300 -0.180 0.000 1.000 624 R CA -0.785 55.249 56.100 -0.110 0.000 0.906 624 R CB 1.529 31.568 30.300 -0.435 0.000 1.227 624 R HN 0.506 nan 8.270 nan 0.000 0.468 625 D N 1.339 121.603 120.400 -0.227 0.000 2.280 625 D HA 0.166 4.806 4.640 -0.000 0.000 0.236 625 D C -1.127 175.055 176.300 -0.197 0.000 1.082 625 D CA -0.294 53.662 54.000 -0.073 0.000 0.834 625 D CB 0.635 41.460 40.800 0.041 0.000 1.100 625 D HN 0.275 nan 8.370 nan 0.000 0.486 626 W N 4.558 126.000 121.300 0.236 0.000 2.376 626 W HA 0.376 5.036 4.660 -0.000 0.000 0.312 626 W C -0.130 176.682 176.519 0.489 0.000 1.060 626 W CA -1.060 56.529 57.345 0.406 0.000 1.221 626 W CB 1.080 30.824 29.460 0.474 0.000 1.281 626 W HN 0.242 nan 8.180 nan 0.000 0.456 627 L N 4.882 126.438 121.223 0.556 0.000 2.313 627 L HA 0.496 4.836 4.340 -0.000 0.000 0.283 627 L C -0.920 176.027 176.870 0.128 0.000 1.013 627 L CA -0.961 54.057 54.840 0.296 0.000 0.816 627 L CB 0.458 42.540 42.059 0.038 0.000 1.236 627 L HN 0.397 nan 8.230 nan 0.000 0.419 628 Y N 4.271 124.483 120.300 -0.145 0.000 2.465 628 Y HA 0.102 4.652 4.550 -0.000 0.000 0.331 628 Y C 1.223 176.936 175.900 -0.312 0.000 1.102 628 Y CA 0.755 58.551 58.100 -0.506 0.000 1.358 628 Y CB 1.329 39.606 38.460 -0.305 0.000 1.213 628 Y HN 0.662 nan 8.280 nan 0.000 0.525 629 V N 5.800 125.195 119.914 -0.865 0.000 2.250 629 V HA -0.375 3.745 4.120 -0.000 0.000 0.253 629 V C 1.772 177.525 176.094 -0.568 0.000 1.065 629 V CA 2.907 64.769 62.300 -0.731 0.000 1.039 629 V CB -0.237 31.030 31.823 -0.926 0.000 0.647 629 V HN 0.984 nan 8.190 nan 0.000 0.446 630 E N -0.999 118.789 120.200 -0.687 0.000 2.160 630 E HA -0.248 4.102 4.350 -0.000 0.000 0.195 630 E C 1.914 178.403 176.600 -0.185 0.000 0.991 630 E CA 1.435 57.633 56.400 -0.337 0.000 0.810 630 E CB -0.251 29.376 29.700 -0.121 0.000 0.742 630 E HN 0.663 nan 8.360 nan 0.000 0.466 631 D N -0.424 119.934 120.400 -0.070 0.000 2.194 631 D HA -0.107 4.533 4.640 -0.000 0.000 0.204 631 D C 1.724 177.996 176.300 -0.046 0.000 0.964 631 D CA 0.752 54.745 54.000 -0.012 0.000 0.846 631 D CB -0.150 40.703 40.800 0.089 0.000 0.962 631 D HN 0.357 nan 8.370 nan 0.000 0.490 632 H N 0.364 119.308 119.070 -0.209 0.000 2.299 632 H HA -0.060 4.496 4.556 -0.000 0.000 0.302 632 H C 1.975 177.157 175.328 -0.242 0.000 1.078 632 H CA 1.242 57.165 56.048 -0.207 0.000 1.323 632 H CB 0.357 29.971 29.762 -0.246 0.000 1.381 632 H HN 0.051 nan 8.280 nan 0.000 0.498 633 A N 1.555 124.150 122.820 -0.375 0.000 1.884 633 A HA -0.254 4.066 4.320 -0.000 0.000 0.219 633 A C 2.465 179.734 177.584 -0.524 0.000 1.197 633 A CA 1.892 53.645 52.037 -0.473 0.000 0.637 633 A CB -0.679 18.054 19.000 -0.444 0.000 0.827 633 A HN 0.476 nan 8.150 nan 0.000 0.450 634 R N -0.864 119.283 120.500 -0.588 0.000 2.083 634 R HA -0.124 4.216 4.340 -0.000 0.000 0.237 634 R C 2.490 178.648 176.300 -0.236 0.000 1.137 634 R CA 1.329 57.057 56.100 -0.619 0.000 0.951 634 R CB -0.504 29.552 30.300 -0.406 0.000 0.851 634 R HN 0.543 nan 8.270 nan 0.000 0.434 635 A N 1.078 123.816 122.820 -0.136 0.000 1.969 635 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 635 A C 2.168 179.729 177.584 -0.039 0.000 1.169 635 A CA 0.992 52.996 52.037 -0.055 0.000 0.635 635 A CB -0.427 18.574 19.000 0.003 0.000 0.810 635 A HN 0.169 nan 8.150 nan 0.000 0.445 636 L N -2.196 118.995 121.223 -0.053 0.000 1.994 636 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 636 L C 2.584 179.493 176.870 0.065 0.000 1.071 636 L CA 2.030 56.891 54.840 0.035 0.000 0.745 636 L CB -0.719 41.246 42.059 -0.157 0.000 0.892 636 L HN 0.585 nan 8.230 nan 0.000 0.431 637 Y N -0.136 120.118 120.300 -0.076 0.000 2.256 637 Y HA -0.352 4.198 4.550 -0.000 0.000 0.288 637 Y C 2.743 178.634 175.900 -0.014 0.000 1.155 637 Y CA 1.663 59.763 58.100 0.000 0.000 1.203 637 Y CB -0.383 38.136 38.460 0.099 0.000 0.980 637 Y HN 0.359 nan 8.280 nan 0.000 0.530 638 C N -1.248 118.054 119.300 0.004 0.000 2.453 638 C HA -0.098 4.362 4.460 -0.000 0.000 0.277 638 C C 2.582 177.443 174.990 -0.215 0.000 1.262 638 C CA 1.284 60.253 59.018 -0.082 0.000 1.718 638 C CB -1.368 26.355 27.740 -0.028 0.000 2.031 638 C HN 0.421 nan 8.230 nan 0.000 0.480 639 V N 1.998 121.764 119.914 -0.247 0.000 2.343 639 V HA -0.134 3.986 4.120 -0.000 0.000 0.247 639 V C 3.007 178.886 176.094 -0.357 0.000 1.051 639 V CA 2.270 64.342 62.300 -0.380 0.000 1.036 639 V CB -1.457 30.107 31.823 -0.432 0.000 0.654 639 V HN 0.725 nan 8.190 nan 0.000 0.451 640 A N 0.968 123.598 122.820 -0.317 0.000 1.841 640 A HA -0.275 4.045 4.320 -0.000 0.000 0.216 640 A C 2.526 179.956 177.584 -0.258 0.000 1.199 640 A CA 3.038 54.926 52.037 -0.247 0.000 0.621 640 A CB -1.328 17.600 19.000 -0.120 0.000 0.835 640 A HN 0.626 nan 8.150 nan 0.000 0.445 641 T N -3.132 111.198 114.554 -0.373 0.000 2.915 641 T HA -0.087 4.263 4.350 -0.000 0.000 0.269 641 T C 1.443 176.034 174.700 -0.181 0.000 1.071 641 T CA 2.197 64.106 62.100 -0.317 0.000 1.132 641 T CB -0.610 67.961 68.868 -0.495 0.000 0.878 641 T HN 0.744 nan 8.240 nan 0.000 0.479 642 T N -2.633 111.815 114.554 -0.176 0.000 2.986 642 T HA 0.429 4.779 4.350 -0.000 0.000 0.264 642 T C 1.187 175.825 174.700 -0.105 0.000 0.964 642 T CA 0.123 62.157 62.100 -0.110 0.000 0.895 642 T CB -0.242 68.570 68.868 -0.093 0.000 1.163 642 T HN 0.501 nan 8.240 nan 0.000 0.517 643 G N 1.413 110.117 108.800 -0.159 0.000 2.559 643 G HA2 0.347 4.306 3.960 -0.000 0.000 0.235 643 G HA3 0.347 4.306 3.960 -0.000 0.000 0.235 643 G C -0.578 174.336 174.900 0.024 0.000 1.266 643 G CA -0.513 44.513 45.100 -0.124 0.000 0.847 643 G HN 0.480 nan 8.290 nan 0.000 0.583 644 K N 1.459 121.955 120.400 0.159 0.000 2.211 644 K HA 0.315 4.634 4.320 -0.000 0.000 0.275 644 K C 0.169 176.835 176.600 0.109 0.000 1.024 644 K CA -0.620 55.742 56.287 0.125 0.000 0.887 644 K CB 1.143 33.735 32.500 0.154 0.000 1.084 644 K HN 0.222 nan 8.250 nan 0.000 0.463 645 V N 3.595 123.551 119.914 0.070 0.000 2.726 645 V HA -0.077 4.042 4.120 -0.000 0.000 0.304 645 V C 1.475 177.596 176.094 0.046 0.000 1.115 645 V CA 1.926 64.260 62.300 0.058 0.000 1.264 645 V CB 0.380 32.237 31.823 0.057 0.000 0.867 645 V HN 1.199 nan 8.190 nan 0.000 0.498 646 G N 3.382 112.206 108.800 0.041 0.000 2.179 646 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.260 646 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.260 646 G C 0.067 174.959 174.900 -0.013 0.000 0.977 646 G CA 0.127 45.242 45.100 0.024 0.000 0.641 646 G HN 0.634 nan 8.290 nan 0.000 0.533 647 E N 0.608 120.781 120.200 -0.045 0.000 2.248 647 E HA 0.636 4.986 4.350 -0.000 0.000 0.272 647 E C -0.022 176.399 176.600 -0.298 0.000 1.008 647 E CA -0.061 56.211 56.400 -0.214 0.000 0.856 647 E CB 1.373 30.855 29.700 -0.363 0.000 1.120 647 E HN 0.147 nan 8.360 nan 0.000 0.397 648 T N 1.861 116.166 114.554 -0.415 0.000 2.885 648 T HA 0.570 4.920 4.350 -0.000 0.000 0.285 648 T C -1.017 173.354 174.700 -0.547 0.000 1.019 648 T CA -0.464 61.474 62.100 -0.271 0.000 1.010 648 T CB 0.418 69.265 68.868 -0.035 0.000 1.022 648 T HN 0.213 nan 8.240 nan 0.000 0.466 649 Y N 1.526 121.870 120.300 0.074 0.000 2.386 649 Y HA 0.415 4.965 4.550 -0.000 0.000 0.334 649 Y C 0.206 176.156 175.900 0.084 0.000 1.002 649 Y CA -1.265 56.873 58.100 0.063 0.000 1.068 649 Y CB 1.338 39.814 38.460 0.027 0.000 1.203 649 Y HN 0.463 nan 8.280 nan 0.000 0.443 650 N N 3.202 122.040 118.700 0.230 0.000 2.530 650 N HA 0.516 5.255 4.740 -0.000 0.000 0.277 650 N C -0.949 174.639 175.510 0.131 0.000 1.168 650 N CA -0.188 52.971 53.050 0.183 0.000 0.979 650 N CB 1.144 39.735 38.487 0.173 0.000 1.141 650 N HN 0.575 nan 8.380 nan 0.000 0.459 651 I N 0.517 121.130 120.570 0.072 0.000 2.468 651 I HA 0.476 4.646 4.170 -0.000 0.000 0.285 651 I C 0.490 176.568 176.117 -0.065 0.000 1.039 651 I CA -0.653 60.647 61.300 -0.001 0.000 1.074 651 I CB 1.881 39.893 38.000 0.020 0.000 1.228 651 I HN 0.409 nan 8.210 nan 0.000 0.436 652 G N 2.704 111.435 108.800 -0.114 0.000 2.658 652 G HA2 0.506 4.466 3.960 -0.000 0.000 0.292 652 G HA3 0.506 4.466 3.960 -0.000 0.000 0.292 652 G C 0.502 175.310 174.900 -0.154 0.000 1.320 652 G CA -0.503 44.536 45.100 -0.102 0.000 0.933 652 G HN 0.654 nan 8.290 nan 0.000 0.476 653 G N -1.345 107.458 108.800 0.006 0.000 2.920 653 G HA2 0.253 4.213 3.960 -0.000 0.000 0.208 653 G HA3 0.253 4.213 3.960 -0.000 0.000 0.208 653 G C 0.712 175.726 174.900 0.189 0.000 1.159 653 G CA 0.340 45.517 45.100 0.128 0.000 0.784 653 G HN 0.808 nan 8.290 nan 0.000 0.535 654 H N -0.514 118.635 119.070 0.132 0.000 2.826 654 H HA -0.161 4.395 4.556 -0.000 0.000 0.306 654 H C 0.221 175.618 175.328 0.116 0.000 1.235 654 H CA 1.177 57.284 56.048 0.098 0.000 1.150 654 H CB -1.832 27.976 29.762 0.077 0.000 1.409 654 H HN 0.832 nan 8.280 nan 0.000 0.420 655 N N -0.847 117.998 118.700 0.242 0.000 2.825 655 N HA 0.561 5.300 4.740 -0.000 0.000 0.253 655 N C -1.295 174.301 175.510 0.143 0.000 1.426 655 N CA -0.947 52.216 53.050 0.187 0.000 0.851 655 N CB 2.131 40.742 38.487 0.208 0.000 1.470 655 N HN 0.174 nan 8.380 nan 0.000 0.517 656 E N -0.247 120.001 120.200 0.079 0.000 2.302 656 E HA 0.421 4.771 4.350 -0.000 0.000 0.263 656 E C -1.473 175.103 176.600 -0.041 0.000 0.897 656 E CA -0.672 55.750 56.400 0.036 0.000 0.809 656 E CB 1.292 31.020 29.700 0.048 0.000 1.270 656 E HN 0.364 nan 8.360 nan 0.000 0.410 657 R N 1.985 122.449 120.500 -0.059 0.000 2.628 657 R HA 0.400 4.740 4.340 -0.000 0.000 0.288 657 R C -0.841 175.450 176.300 -0.014 0.000 0.980 657 R CA -0.682 55.316 56.100 -0.169 0.000 0.891 657 R CB 1.251 31.157 30.300 -0.656 0.000 1.188 657 R HN 0.282 nan 8.270 nan 0.000 0.450 658 K N 1.023 121.407 120.400 -0.027 0.000 2.168 658 K HA 0.204 4.524 4.320 -0.000 0.000 0.258 658 K C 0.871 177.510 176.600 0.066 0.000 1.010 658 K CA -0.287 56.022 56.287 0.038 0.000 0.929 658 K CB 0.797 33.315 32.500 0.030 0.000 0.998 658 K HN 0.540 nan 8.250 nan 0.000 0.479 659 N N 0.766 119.536 118.700 0.116 0.000 2.120 659 N HA -0.187 4.553 4.740 -0.000 0.000 0.188 659 N C 1.635 177.176 175.510 0.052 0.000 1.024 659 N CA 0.737 53.859 53.050 0.121 0.000 0.852 659 N CB 0.006 38.584 38.487 0.152 0.000 1.003 659 N HN 0.346 nan 8.380 nan 0.000 0.424 660 L N 2.037 123.297 121.223 0.062 0.000 2.046 660 L HA -0.160 4.179 4.340 -0.000 0.000 0.208 660 L C 1.386 178.265 176.870 0.016 0.000 1.077 660 L CA 1.801 56.668 54.840 0.045 0.000 0.747 660 L CB -0.631 41.497 42.059 0.115 0.000 0.896 660 L HN 0.079 nan 8.230 nan 0.000 0.432 661 D N -0.810 119.599 120.400 0.015 0.000 2.149 661 D HA -0.183 4.456 4.640 -0.000 0.000 0.198 661 D C 2.336 178.655 176.300 0.031 0.000 0.990 661 D CA 1.644 55.647 54.000 0.006 0.000 0.839 661 D CB -0.356 40.418 40.800 -0.044 0.000 0.948 661 D HN 0.301 nan 8.370 nan 0.000 0.460 662 V N 0.902 120.820 119.914 0.007 0.000 2.261 662 V HA -0.221 3.899 4.120 -0.000 0.000 0.246 662 V C 2.710 178.764 176.094 -0.067 0.000 1.047 662 V CA 1.241 63.545 62.300 0.007 0.000 1.015 662 V CB -0.524 31.234 31.823 -0.108 0.000 0.642 662 V HN 0.064 nan 8.190 nan 0.000 0.446 663 V N -0.422 119.444 119.914 -0.081 0.000 2.427 663 V HA -0.168 3.952 4.120 -0.000 0.000 0.248 663 V C 2.562 178.604 176.094 -0.087 0.000 1.051 663 V CA 1.609 63.841 62.300 -0.113 0.000 1.048 663 V CB -0.721 31.021 31.823 -0.134 0.000 0.666 663 V HN 0.516 nan 8.190 nan 0.000 0.456 664 E N 0.550 120.721 120.200 -0.048 0.000 2.038 664 E HA -0.187 4.163 4.350 -0.000 0.000 0.195 664 E C 2.365 178.950 176.600 -0.026 0.000 1.000 664 E CA 1.994 58.379 56.400 -0.025 0.000 0.803 664 E CB -0.841 28.860 29.700 0.001 0.000 0.750 664 E HN 0.594 nan 8.360 nan 0.000 0.448 665 T N 2.051 116.596 114.554 -0.014 0.000 2.635 665 T HA -0.165 4.185 4.350 -0.000 0.000 0.267 665 T C 2.145 176.793 174.700 -0.087 0.000 1.040 665 T CA 1.351 63.435 62.100 -0.026 0.000 1.156 665 T CB -0.348 68.529 68.868 0.015 0.000 0.863 665 T HN 0.116 nan 8.240 nan 0.000 0.430 666 I N 0.474 120.967 120.570 -0.128 0.000 2.208 666 I HA -0.218 3.952 4.170 -0.000 0.000 0.245 666 I C 2.727 178.740 176.117 -0.173 0.000 1.097 666 I CA 0.924 62.118 61.300 -0.176 0.000 1.363 666 I CB -0.385 37.487 38.000 -0.214 0.000 1.051 666 I HN 0.360 nan 8.210 nan 0.000 0.413 667 C N 0.623 119.850 119.300 -0.122 0.000 2.432 667 C HA -0.150 4.310 4.460 -0.000 0.000 0.277 667 C C 2.661 177.649 174.990 -0.003 0.000 1.249 667 C CA 0.908 59.886 59.018 -0.067 0.000 1.725 667 C CB -1.029 26.715 27.740 0.006 0.000 2.028 667 C HN 0.495 nan 8.230 nan 0.000 0.477 668 E N 0.544 120.741 120.200 -0.006 0.000 2.085 668 E HA -0.199 4.150 4.350 -0.000 0.000 0.194 668 E C 1.989 178.591 176.600 0.002 0.000 0.994 668 E CA 1.134 57.543 56.400 0.015 0.000 0.801 668 E CB -0.214 29.489 29.700 0.004 0.000 0.743 668 E HN 0.612 nan 8.360 nan 0.000 0.453 669 L N 0.464 121.661 121.223 -0.044 0.000 2.141 669 L HA -0.152 4.188 4.340 -0.000 0.000 0.209 669 L C 2.328 179.165 176.870 -0.055 0.000 1.094 669 L CA 0.659 55.468 54.840 -0.052 0.000 0.763 669 L CB -0.178 41.830 42.059 -0.084 0.000 0.908 669 L HN 0.169 nan 8.230 nan 0.000 0.437 670 L N -0.794 120.352 121.223 -0.127 0.000 2.093 670 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 670 L C 2.695 179.608 176.870 0.071 0.000 1.085 670 L CA 0.880 55.582 54.840 -0.230 0.000 0.755 670 L CB -0.454 41.107 42.059 -0.830 0.000 0.904 670 L HN 0.272 nan 8.230 nan 0.000 0.435 671 E N 0.063 120.396 120.200 0.222 0.000 2.085 671 E HA -0.300 4.050 4.350 -0.000 0.000 0.194 671 E C 1.923 178.620 176.600 0.161 0.000 0.994 671 E CA 1.610 58.190 56.400 0.300 0.000 0.801 671 E CB -0.048 29.780 29.700 0.213 0.000 0.743 671 E HN 0.570 nan 8.360 nan 0.000 0.453 672 E N 0.524 120.779 120.200 0.092 0.000 2.051 672 E HA -0.096 4.254 4.350 -0.000 0.000 0.189 672 E C 2.227 178.858 176.600 0.051 0.000 0.979 672 E CA 0.494 56.929 56.400 0.058 0.000 0.803 672 E CB 0.046 29.765 29.700 0.032 0.000 0.761 672 E HN 0.157 nan 8.360 nan 0.000 0.451 673 L N -0.011 121.235 121.223 0.038 0.000 2.341 673 L HA 0.169 4.509 4.340 -0.000 0.000 0.214 673 L C 1.136 178.033 176.870 0.046 0.000 1.115 673 L CA 0.473 55.330 54.840 0.029 0.000 0.820 673 L CB 0.258 42.321 42.059 0.007 0.000 0.944 673 L HN 0.091 nan 8.230 nan 0.000 0.452 674 A N -0.435 122.433 122.820 0.080 0.000 3.248 674 A HA 0.405 4.725 4.320 -0.000 0.000 0.315 674 A C -1.772 175.941 177.584 0.216 0.000 0.974 674 A CA -1.091 51.023 52.037 0.130 0.000 0.939 674 A CB -0.124 18.941 19.000 0.107 0.000 1.061 674 A HN -0.045 nan 8.150 nan 0.000 0.481 675 P HA -0.212 nan 4.420 nan 0.000 0.214 675 P C -0.036 177.294 177.300 0.049 0.000 1.169 675 P CA 1.296 64.449 63.100 0.089 0.000 0.908 675 P CB -0.338 31.393 31.700 0.052 0.000 0.791 676 N N 1.061 119.789 118.700 0.047 0.000 2.412 676 N HA 0.070 4.810 4.740 -0.000 0.000 0.279 676 N C -0.104 175.418 175.510 0.020 0.000 1.287 676 N CA 0.320 53.380 53.050 0.017 0.000 0.948 676 N CB -0.317 38.184 38.487 0.024 0.000 1.255 676 N HN 0.241 nan 8.380 nan 0.000 0.485 677 K N 2.340 122.691 120.400 -0.081 0.000 2.107 677 K HA 0.360 4.680 4.320 -0.000 0.000 0.251 677 K C -2.002 174.559 176.600 -0.066 0.000 1.012 677 K CA -1.641 54.554 56.287 -0.154 0.000 0.920 677 K CB 0.171 32.378 32.500 -0.490 0.000 1.033 677 K HN 0.282 nan 8.250 nan 0.000 0.478 678 P HA -0.093 nan 4.420 nan 0.000 0.269 678 P C -0.753 176.541 177.300 -0.009 0.000 1.217 678 P CA 0.029 63.143 63.100 0.023 0.000 0.783 678 P CB 0.219 31.947 31.700 0.046 0.000 0.898 679 H N 0.942 119.992 119.070 -0.032 0.000 3.157 679 H HA 0.245 4.801 4.556 -0.000 0.000 0.299 679 H C 1.291 176.590 175.328 -0.049 0.000 0.961 679 H CA 1.333 57.358 56.048 -0.039 0.000 1.428 679 H CB -0.850 28.898 29.762 -0.023 0.000 1.459 679 H HN 0.798 nan 8.280 nan 0.000 0.566 680 G N 3.574 112.020 108.800 -0.590 0.000 2.272 680 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.280 680 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.280 680 G C -0.625 174.085 174.900 -0.317 0.000 1.067 680 G CA 0.339 45.108 45.100 -0.552 0.000 0.902 680 G HN 0.704 nan 8.290 nan 0.000 0.500 681 V N -0.287 119.473 119.914 -0.257 0.000 2.447 681 V HA 0.662 4.782 4.120 -0.000 0.000 0.292 681 V C 1.080 176.989 176.094 -0.308 0.000 1.021 681 V CA 0.047 62.202 62.300 -0.241 0.000 0.850 681 V CB 0.994 32.680 31.823 -0.228 0.000 1.005 681 V HN 0.773 nan 8.190 nan 0.000 0.426 682 A N 3.882 126.516 122.820 -0.310 0.000 1.841 682 A HA 0.050 4.369 4.320 -0.000 0.000 0.214 682 A C 0.655 177.723 177.584 -0.860 0.000 1.195 682 A CA 1.361 53.091 52.037 -0.510 0.000 0.611 682 A CB -0.158 18.632 19.000 -0.349 0.000 0.835 682 A HN 0.864 nan 8.150 nan 0.000 0.443 683 H N -4.412 114.555 119.070 -0.171 0.000 2.771 683 H HA 0.471 5.027 4.556 -0.000 0.000 0.361 683 H C -0.167 175.071 175.328 -0.149 0.000 1.108 683 H CA -0.735 55.210 56.048 -0.172 0.000 1.201 683 H CB 0.962 30.681 29.762 -0.072 0.000 1.681 683 H HN 0.149 nan 8.280 nan 0.000 0.534 684 Y N 1.553 121.884 120.300 0.051 0.000 2.139 684 Y HA -0.290 4.260 4.550 -0.000 0.000 0.282 684 Y C 2.519 178.411 175.900 -0.013 0.000 1.179 684 Y CA 1.901 59.999 58.100 -0.005 0.000 1.161 684 Y CB -0.188 38.259 38.460 -0.021 0.000 0.970 684 Y HN 0.602 nan 8.280 nan 0.000 0.511 685 R N 0.116 120.714 120.500 0.163 0.000 2.303 685 R HA -0.139 4.201 4.340 -0.000 0.000 0.225 685 R C 0.799 177.118 176.300 0.033 0.000 1.114 685 R CA 1.637 57.778 56.100 0.068 0.000 1.007 685 R CB -0.533 29.795 30.300 0.047 0.000 0.861 685 R HN 0.241 nan 8.270 nan 0.000 0.471 686 D N 1.228 121.657 120.400 0.049 0.000 2.312 686 D HA -0.035 4.605 4.640 -0.000 0.000 0.211 686 D C 1.782 178.074 176.300 -0.013 0.000 0.964 686 D CA 0.754 54.765 54.000 0.019 0.000 0.877 686 D CB 0.071 40.881 40.800 0.016 0.000 0.924 686 D HN 0.332 nan 8.370 nan 0.000 0.515 687 L N 0.439 121.654 121.223 -0.014 0.000 2.418 687 L HA 0.099 4.439 4.340 -0.000 0.000 0.218 687 L C 1.010 177.824 176.870 -0.093 0.000 1.125 687 L CA 0.077 54.894 54.840 -0.040 0.000 0.835 687 L CB 0.022 42.072 42.059 -0.014 0.000 0.953 687 L HN -0.107 nan 8.230 nan 0.000 0.454 688 I N 0.924 121.420 120.570 -0.123 0.000 2.671 688 I HA -0.049 4.121 4.170 -0.000 0.000 0.285 688 I C 0.091 176.030 176.117 -0.296 0.000 1.148 688 I CA 0.608 61.761 61.300 -0.245 0.000 1.386 688 I CB 0.190 38.026 38.000 -0.274 0.000 1.406 688 I HN 0.013 nan 8.210 nan 0.000 0.540 689 T N 7.075 121.435 114.554 -0.323 0.000 2.797 689 T HA 0.410 4.760 4.350 -0.000 0.000 0.279 689 T C -0.315 174.184 174.700 -0.335 0.000 0.991 689 T CA -0.292 61.664 62.100 -0.239 0.000 0.979 689 T CB 0.691 69.479 68.868 -0.133 0.000 0.943 689 T HN 0.096 nan 8.240 nan 0.000 0.444 690 F N 2.828 122.757 119.950 -0.035 0.000 2.334 690 F HA 0.331 4.858 4.527 -0.000 0.000 0.365 690 F C 0.836 176.637 175.800 0.001 0.000 1.124 690 F CA -0.658 57.328 58.000 -0.023 0.000 1.166 690 F CB 0.859 39.855 39.000 -0.008 0.000 1.355 690 F HN 0.284 nan 8.300 nan 0.000 0.532 691 V N 4.291 124.297 119.914 0.154 0.000 3.189 691 V HA 0.453 4.573 4.120 -0.000 0.000 0.366 691 V C 0.951 177.191 176.094 0.244 0.000 1.313 691 V CA -0.057 62.341 62.300 0.163 0.000 1.302 691 V CB -1.102 30.792 31.823 0.119 0.000 1.260 691 V HN 0.709 nan 8.190 nan 0.000 0.484 700 R N 1.772 121.976 120.500 -0.494 0.000 2.621 700 R HA 0.736 5.075 4.340 -0.000 0.000 0.292 700 R C -2.087 173.707 176.300 -0.844 0.000 0.969 700 R CA -0.574 55.252 56.100 -0.456 0.000 0.887 700 R CB 1.585 31.659 30.300 -0.378 0.000 1.180 700 R HN 0.562 nan 8.270 nan 0.000 0.450 701 Y N 2.371 122.559 120.300 -0.186 0.000 2.373 701 Y HA 0.596 5.145 4.550 -0.000 0.000 0.327 701 Y C -0.490 175.279 175.900 -0.219 0.000 1.036 701 Y CA -0.625 57.357 58.100 -0.197 0.000 1.265 701 Y CB 2.277 40.754 38.460 0.028 0.000 1.108 701 Y HN 0.739 nan 8.280 nan 0.000 0.471 702 A N 4.072 126.703 122.820 -0.316 0.000 2.422 702 A HA 0.840 5.160 4.320 -0.000 0.000 0.302 702 A C -1.172 176.415 177.584 0.005 0.000 1.041 702 A CA -0.649 51.325 52.037 -0.105 0.000 0.708 702 A CB 1.170 20.060 19.000 -0.184 0.000 1.257 702 A HN 0.685 nan 8.150 nan 0.000 0.414 703 I N 1.415 122.125 120.570 0.233 0.000 2.498 703 I HA 0.278 4.448 4.170 -0.000 0.000 0.301 703 I C -0.768 175.489 176.117 0.233 0.000 0.984 703 I CA -0.429 61.038 61.300 0.278 0.000 1.204 703 I CB 1.966 40.098 38.000 0.220 0.000 1.362 703 I HN 0.679 nan 8.210 nan 0.000 0.471 704 D N 5.372 125.874 120.400 0.170 0.000 2.472 704 D HA 0.355 4.994 4.640 -0.000 0.000 0.234 704 D C 0.019 176.361 176.300 0.070 0.000 1.088 704 D CA -0.357 53.671 54.000 0.046 0.000 0.882 704 D CB 1.392 42.184 40.800 -0.013 0.000 1.037 704 D HN 0.566 nan 8.370 nan 0.000 0.520 705 A N 2.895 125.761 122.820 0.077 0.000 2.734 705 A HA 0.206 4.525 4.320 -0.000 0.000 0.279 705 A C 1.530 179.196 177.584 0.136 0.000 1.386 705 A CA -0.104 51.976 52.037 0.072 0.000 0.987 705 A CB -0.370 18.587 19.000 -0.071 0.000 1.041 705 A HN 0.460 nan 8.150 nan 0.000 0.569 706 S N -0.076 115.691 115.700 0.112 0.000 2.414 706 S HA -0.097 4.373 4.470 -0.000 0.000 0.227 706 S C 1.864 176.520 174.600 0.094 0.000 1.022 706 S CA 0.903 59.160 58.200 0.095 0.000 0.958 706 S CB -0.215 63.006 63.200 0.034 0.000 0.797 706 S HN 0.627 nan 8.310 nan 0.000 0.493 707 K N 1.448 121.912 120.400 0.106 0.000 2.020 707 K HA -0.106 4.214 4.320 -0.000 0.000 0.212 707 K C 2.111 178.822 176.600 0.185 0.000 1.050 707 K CA 1.746 58.115 56.287 0.137 0.000 0.929 707 K CB -0.431 32.157 32.500 0.146 0.000 0.714 707 K HN 0.456 nan 8.250 nan 0.000 0.443 708 I N 0.484 121.176 120.570 0.203 0.000 2.226 708 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 708 I C 2.199 178.347 176.117 0.052 0.000 1.100 708 I CA 1.462 62.833 61.300 0.119 0.000 1.374 708 I CB -0.210 37.829 38.000 0.065 0.000 1.057 708 I HN 0.275 nan 8.210 nan 0.000 0.413 709 A N 0.947 123.817 122.820 0.083 0.000 1.865 709 A HA -0.293 4.027 4.320 -0.000 0.000 0.217 709 A C 2.450 180.067 177.584 0.055 0.000 1.191 709 A CA 2.017 54.101 52.037 0.078 0.000 0.623 709 A CB -0.814 18.261 19.000 0.126 0.000 0.826 709 A HN 0.496 nan 8.150 nan 0.000 0.444 710 R N -0.161 120.376 120.500 0.062 0.000 2.088 710 R HA -0.196 4.143 4.340 -0.000 0.000 0.232 710 R C 2.191 178.521 176.300 0.050 0.000 1.136 710 R CA 2.130 58.261 56.100 0.051 0.000 0.926 710 R CB -0.386 29.948 30.300 0.057 0.000 0.837 710 R HN 0.709 nan 8.270 nan 0.000 0.429 711 E N 0.064 120.308 120.200 0.072 0.000 2.047 711 E HA -0.142 4.208 4.350 -0.000 0.000 0.191 711 E C 1.925 178.539 176.600 0.024 0.000 0.987 711 E CA 1.214 57.658 56.400 0.072 0.000 0.799 711 E CB 0.031 29.823 29.700 0.153 0.000 0.752 711 E HN 0.414 nan 8.360 nan 0.000 0.449 712 L N -0.429 120.782 121.223 -0.020 0.000 2.616 712 L HA 0.257 4.596 4.340 -0.000 0.000 0.229 712 L C 1.176 178.026 176.870 -0.034 0.000 1.110 712 L CA 0.222 55.019 54.840 -0.072 0.000 0.884 712 L CB 0.023 41.962 42.059 -0.201 0.000 1.115 712 L HN 0.243 nan 8.230 nan 0.000 0.481 713 G N 1.936 110.734 108.800 -0.003 0.000 2.283 713 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.280 713 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.280 713 G C 0.278 175.187 174.900 0.015 0.000 1.029 713 G CA 0.422 45.530 45.100 0.014 0.000 0.840 713 G HN 0.568 nan 8.290 nan 0.000 0.505 714 C N -0.261 119.042 119.300 0.005 0.000 2.291 714 C HA 0.843 5.303 4.460 -0.000 0.000 0.322 714 C C 0.512 175.524 174.990 0.037 0.000 1.205 714 C CA -1.013 58.011 59.018 0.011 0.000 1.495 714 C CB 0.444 28.177 27.740 -0.012 0.000 2.127 714 C HN 1.260 nan 8.230 nan 0.000 0.452 715 V N 0.910 120.864 119.914 0.067 0.000 2.769 715 V HA 0.840 4.960 4.120 -0.000 0.000 0.312 715 V C -2.371 173.784 176.094 0.102 0.000 1.058 715 V CA -2.024 60.352 62.300 0.125 0.000 0.952 715 V CB 0.877 32.796 31.823 0.160 0.000 1.019 715 V HN 0.704 nan 8.190 nan 0.000 0.445 716 P HA 0.213 nan 4.420 nan 0.000 0.268 716 P C -0.078 177.288 177.300 0.110 0.000 1.208 716 P CA 0.088 63.250 63.100 0.104 0.000 0.777 716 P CB 0.655 32.428 31.700 0.123 0.000 0.875 717 Q N -0.138 119.713 119.800 0.085 0.000 2.391 717 Q HA 0.035 4.374 4.340 -0.000 0.000 0.211 717 Q C 0.425 176.454 176.000 0.048 0.000 0.908 717 Q CA 0.490 56.332 55.803 0.064 0.000 0.920 717 Q CB 0.500 29.270 28.738 0.054 0.000 1.056 717 Q HN 0.526 nan 8.270 nan 0.000 0.523 718 E N 0.433 120.663 120.200 0.050 0.000 2.254 718 E HA 0.275 4.624 4.350 -0.000 0.000 0.258 718 E C -0.189 176.457 176.600 0.077 0.000 1.033 718 E CA -0.199 56.202 56.400 0.001 0.000 0.893 718 E CB 1.544 31.160 29.700 -0.139 0.000 1.204 718 E HN 0.068 nan 8.360 nan 0.000 0.425 719 T N -2.593 112.002 114.554 0.067 0.000 2.926 719 T HA 0.304 4.654 4.350 -0.000 0.000 0.289 719 T C 0.790 175.603 174.700 0.190 0.000 1.054 719 T CA -0.757 61.432 62.100 0.148 0.000 1.015 719 T CB 0.699 69.636 68.868 0.114 0.000 1.167 719 T HN 0.361 nan 8.240 nan 0.000 0.526 720 F N 1.537 121.561 119.950 0.123 0.000 2.091 720 F HA -0.091 4.435 4.527 -0.000 0.000 0.299 720 F C 2.129 177.943 175.800 0.024 0.000 1.103 720 F CA 1.974 60.035 58.000 0.102 0.000 1.228 720 F CB -0.477 38.563 39.000 0.067 0.000 0.984 720 F HN 0.740 nan 8.300 nan 0.000 0.477 721 E N 0.170 120.408 120.200 0.063 0.000 2.017 721 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 721 E C 2.492 179.029 176.600 -0.105 0.000 0.997 721 E CA 2.029 58.403 56.400 -0.044 0.000 0.804 721 E CB -0.641 29.085 29.700 0.044 0.000 0.757 721 E HN 0.502 nan 8.360 nan 0.000 0.448 722 S N 0.060 115.719 115.700 -0.067 0.000 2.368 722 S HA -0.116 4.353 4.470 -0.000 0.000 0.225 722 S C 2.273 176.751 174.600 -0.203 0.000 1.030 722 S CA 1.039 59.175 58.200 -0.108 0.000 0.999 722 S CB -1.079 62.067 63.200 -0.090 0.000 0.844 722 S HN 0.342 nan 8.310 nan 0.000 0.459 723 G N 2.095 110.745 108.800 -0.250 0.000 2.421 723 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.216 723 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.216 723 G C 1.474 176.326 174.900 -0.079 0.000 1.171 723 G CA 1.196 46.058 45.100 -0.396 0.000 0.775 723 G HN 0.324 nan 8.290 nan 0.000 0.543 724 M N 0.368 119.844 119.600 -0.206 0.000 2.106 724 M HA -0.048 4.432 4.480 -0.000 0.000 0.259 724 M C 2.380 178.606 176.300 -0.123 0.000 1.068 724 M CA 1.330 56.460 55.300 -0.283 0.000 1.100 724 M CB -1.092 31.137 32.600 -0.618 0.000 1.351 724 M HN 0.353 nan 8.290 nan 0.000 0.404 725 R N 0.451 120.878 120.500 -0.122 0.000 2.080 725 R HA -0.169 4.171 4.340 -0.000 0.000 0.236 725 R C 2.206 178.506 176.300 -0.000 0.000 1.137 725 R CA 1.752 57.816 56.100 -0.061 0.000 0.943 725 R CB -0.096 30.168 30.300 -0.060 0.000 0.846 725 R HN 0.297 nan 8.270 nan 0.000 0.431 726 K N -0.626 119.767 120.400 -0.011 0.000 2.063 726 K HA -0.124 4.196 4.320 -0.000 0.000 0.208 726 K C 2.057 178.773 176.600 0.193 0.000 1.048 726 K CA 2.176 58.501 56.287 0.062 0.000 0.928 726 K CB -0.134 32.350 32.500 -0.027 0.000 0.713 726 K HN 0.292 nan 8.250 nan 0.000 0.442 727 T N 0.862 115.557 114.554 0.236 0.000 2.746 727 T HA -0.111 4.239 4.350 -0.000 0.000 0.267 727 T C 1.986 176.926 174.700 0.400 0.000 1.039 727 T CA 1.270 63.590 62.100 0.366 0.000 1.142 727 T CB -0.167 68.946 68.868 0.407 0.000 0.866 727 T HN -0.043 nan 8.240 nan 0.000 0.444 728 V N 1.596 121.631 119.914 0.202 0.000 2.358 728 V HA -0.203 3.917 4.120 -0.000 0.000 0.246 728 V C 2.624 178.819 176.094 0.169 0.000 1.047 728 V CA 1.599 63.987 62.300 0.147 0.000 1.035 728 V CB -0.718 31.107 31.823 0.003 0.000 0.658 728 V HN 0.516 nan 8.190 nan 0.000 0.452 729 Q N -1.511 118.370 119.800 0.134 0.000 2.096 729 Q HA -0.290 4.049 4.340 -0.000 0.000 0.204 729 Q C 2.056 178.120 176.000 0.106 0.000 0.982 729 Q CA 2.320 58.181 55.803 0.098 0.000 0.850 729 Q CB -0.324 28.459 28.738 0.074 0.000 0.901 729 Q HN 0.778 nan 8.270 nan 0.000 0.422 730 W N 0.418 121.708 121.300 -0.016 0.000 2.318 730 W HA -0.283 4.377 4.660 -0.000 0.000 0.313 730 W C 1.688 178.071 176.519 -0.226 0.000 1.221 730 W CA 1.739 58.987 57.345 -0.161 0.000 1.266 730 W CB -0.428 28.879 29.460 -0.256 0.000 1.150 730 W HN 0.143 nan 8.180 nan 0.000 0.496 731 Y N 0.051 120.493 120.300 0.236 0.000 2.165 731 Y HA -0.268 4.282 4.550 -0.000 0.000 0.286 731 Y C 2.423 178.395 175.900 0.120 0.000 1.155 731 Y CA 2.050 60.233 58.100 0.137 0.000 1.164 731 Y CB -1.010 37.457 38.460 0.011 0.000 0.978 731 Y HN -0.085 nan 8.280 nan 0.000 0.513 732 L N -1.233 120.085 121.223 0.159 0.000 2.093 732 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 732 L C 2.583 179.456 176.870 0.005 0.000 1.085 732 L CA 1.057 55.965 54.840 0.113 0.000 0.755 732 L CB -0.742 41.356 42.059 0.065 0.000 0.904 732 L HN 0.199 nan 8.230 nan 0.000 0.435 733 A N -0.490 122.248 122.820 -0.136 0.000 1.930 733 A HA -0.034 4.286 4.320 -0.000 0.000 0.215 733 A C 1.164 178.523 177.584 -0.376 0.000 1.176 733 A CA 0.798 52.694 52.037 -0.235 0.000 0.632 733 A CB -0.185 18.667 19.000 -0.247 0.000 0.819 733 A HN 0.429 nan 8.150 nan 0.000 0.445 734 N N 0.228 118.547 118.700 -0.635 0.000 3.114 734 N HA 0.094 4.834 4.740 -0.000 0.000 0.289 734 N C 0.329 175.541 175.510 -0.498 0.000 1.519 734 N CA -0.022 52.568 53.050 -0.766 0.000 1.026 734 N CB 1.011 38.541 38.487 -1.595 0.000 1.306 734 N HN 0.659 nan 8.380 nan 0.000 0.495 735 E N 0.660 120.621 120.200 -0.398 0.000 2.152 735 E HA -0.064 4.286 4.350 -0.000 0.000 0.192 735 E C 0.981 176.989 176.600 -0.987 0.000 0.983 735 E CA 0.748 56.640 56.400 -0.847 0.000 0.818 735 E CB 0.367 29.774 29.700 -0.487 0.000 0.758 735 E HN 0.186 nan 8.360 nan 0.000 0.467 736 S N 0.542 115.949 115.700 -0.488 0.000 2.370 736 S HA -0.193 4.277 4.470 -0.000 0.000 0.226 736 S C 1.184 175.656 174.600 -0.213 0.000 1.033 736 S CA 1.403 59.418 58.200 -0.309 0.000 1.011 736 S CB -0.487 62.613 63.200 -0.167 0.000 0.852 736 S HN 0.514 nan 8.310 nan 0.000 0.457 737 W N 2.801 123.911 121.300 -0.317 0.000 2.352 737 W HA -0.139 4.520 4.660 -0.000 0.000 0.322 737 W C 2.301 178.781 176.519 -0.065 0.000 1.208 737 W CA 1.806 59.084 57.345 -0.111 0.000 1.286 737 W CB -0.699 28.771 29.460 0.015 0.000 1.167 737 W HN 0.494 nan 8.180 nan 0.000 0.469 738 W N 0.972 122.448 121.300 0.292 0.000 2.350 738 W HA -0.145 4.515 4.660 -0.000 0.000 0.289 738 W C 1.615 178.070 176.519 -0.106 0.000 1.215 738 W CA 1.301 58.705 57.345 0.098 0.000 1.236 738 W CB -1.502 28.187 29.460 0.381 0.000 1.130 738 W HN 0.042 nan 8.180 nan 0.000 0.541 739 K N 0.867 121.072 120.400 -0.324 0.000 2.057 739 K HA -0.203 4.117 4.320 -0.000 0.000 0.206 739 K C 2.385 178.876 176.600 -0.181 0.000 1.050 739 K CA 1.870 57.990 56.287 -0.278 0.000 0.935 739 K CB -0.318 31.887 32.500 -0.492 0.000 0.715 739 K HN -0.070 nan 8.250 nan 0.000 0.439 740 Q N -0.096 119.569 119.800 -0.225 0.000 2.124 740 Q HA -0.118 4.222 4.340 -0.000 0.000 0.202 740 Q C 1.763 177.659 176.000 -0.174 0.000 0.977 740 Q CA 1.440 57.143 55.803 -0.167 0.000 0.850 740 Q CB 0.087 28.722 28.738 -0.172 0.000 0.901 740 Q HN 0.120 nan 8.270 nan 0.000 0.429 741 V N 0.247 119.901 119.914 -0.434 0.000 2.358 741 V HA -0.271 3.849 4.120 -0.000 0.000 0.246 741 V C 2.093 178.010 176.094 -0.295 0.000 1.047 741 V CA 1.973 63.861 62.300 -0.687 0.000 1.035 741 V CB -0.522 30.506 31.823 -1.324 0.000 0.658 741 V HN 0.433 nan 8.190 nan 0.000 0.452 742 Q N -0.595 119.107 119.800 -0.163 0.000 2.124 742 Q HA -0.240 4.100 4.340 -0.000 0.000 0.202 742 Q C 2.071 178.075 176.000 0.007 0.000 0.977 742 Q CA 1.688 57.471 55.803 -0.034 0.000 0.850 742 Q CB -0.242 28.526 28.738 0.051 0.000 0.901 742 Q HN 0.571 nan 8.270 nan 0.000 0.429 743 D N -0.971 119.427 120.400 -0.004 0.000 2.097 743 D HA -0.117 4.523 4.640 -0.000 0.000 0.195 743 D C 1.327 177.658 176.300 0.052 0.000 0.989 743 D CA 1.863 55.870 54.000 0.012 0.000 0.827 743 D CB -0.106 40.689 40.800 -0.008 0.000 0.966 743 D HN 0.447 nan 8.370 nan 0.000 0.456 744 G N -1.171 107.704 108.800 0.126 0.000 2.218 744 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.216 744 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.216 744 G C 1.143 176.075 174.900 0.053 0.000 0.994 744 G CA 1.050 46.255 45.100 0.176 0.000 0.637 744 G HN 0.462 nan 8.290 nan 0.000 0.505 745 S N 0.415 116.147 115.700 0.053 0.000 2.507 745 S HA -0.034 4.435 4.470 -0.000 0.000 0.235 745 S C 2.055 176.651 174.600 -0.007 0.000 0.988 745 S CA 1.702 59.899 58.200 -0.006 0.000 0.944 745 S CB -0.670 62.525 63.200 -0.007 0.000 0.762 745 S HN 1.436 nan 8.310 nan 0.000 0.526 746 Y N 1.382 121.626 120.300 -0.094 0.000 2.242 746 Y HA 0.064 4.614 4.550 -0.000 0.000 0.291 746 Y C 2.298 178.179 175.900 -0.031 0.000 1.137 746 Y CA 0.982 59.023 58.100 -0.098 0.000 1.181 746 Y CB -0.924 37.420 38.460 -0.194 0.000 0.989 746 Y HN 0.192 nan 8.280 nan 0.000 0.527 747 Q N 0.774 120.063 119.800 -0.851 0.000 2.096 747 Q HA -0.099 4.240 4.340 -0.000 0.000 0.204 747 Q C 2.078 177.930 176.000 -0.247 0.000 0.982 747 Q CA 1.505 56.910 55.803 -0.664 0.000 0.850 747 Q CB -0.607 27.751 28.738 -0.633 0.000 0.901 747 Q HN 0.715 nan 8.270 nan 0.000 0.422 748 G N 0.666 109.359 108.800 -0.179 0.000 3.279 748 G HA2 0.021 3.981 3.960 -0.000 0.000 0.230 748 G HA3 0.021 3.981 3.960 -0.000 0.000 0.230 748 G C -0.047 174.822 174.900 -0.051 0.000 1.230 748 G CA -0.107 44.940 45.100 -0.087 0.000 0.891 748 G HN 0.108 nan 8.290 nan 0.000 0.518 749 E N -0.348 119.825 120.200 -0.045 0.000 2.318 749 E HA 0.699 5.049 4.350 -0.000 0.000 0.265 749 E C 0.865 177.454 176.600 -0.018 0.000 1.069 749 E CA -0.140 56.251 56.400 -0.016 0.000 0.893 749 E CB 0.663 30.371 29.700 0.013 0.000 1.076 749 E HN 0.331 nan 8.360 nan 0.000 0.414 750 R N 0.000 120.492 120.500 -0.013 0.000 2.786 750 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 750 R CA 0.000 56.091 56.100 -0.015 0.000 0.921 750 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 750 R HN 0.000 nan 8.270 nan 0.000 0.535