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 3oct_1_A DATA FIRST_RESID 394 DATA SEQUENCE SWEIDPKDLT FLKELXXGQF GVVKYGKWRG QYDVAIKMIK XXXMSEDEFI DATA SEQUENCE EEAKVMMNLS HEKLVQLYGV CTKQRPIFII TEYMANGCLL NYLREMRHRF DATA SEQUENCE QTQQLLEMCK DVCEAMEYLE SKQFLHRDLA ARNCLVNDQG VVKVSDFGLS DATA SEQUENCE RXXXXXXXXX XXXXXFPVRW SPPEVLMYSK FSSKSDIWAF GVLMWEIYSL DATA SEQUENCE GKMPYERFTN SETAEHIAQG LRLYRPHLAS EKVYTIMYSC WHEKADERPT DATA SEQUENCE FKILLSNILD VMD 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 394 S HA 0.000 nan 4.470 nan 0.000 0.327 394 S C 0.000 174.557 174.600 -0.072 0.000 1.055 394 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 394 S CB 0.000 63.186 63.200 -0.023 0.000 0.593 395 W N 3.590 124.903 121.300 0.022 0.000 3.047 395 W HA 0.417 5.055 4.660 -0.037 0.000 0.250 395 W C 0.442 176.968 176.519 0.011 0.000 1.314 395 W CA 0.017 57.372 57.345 0.016 0.000 1.540 395 W CB 0.253 29.716 29.460 0.004 0.000 1.127 395 W HN 0.218 nan 8.180 nan 0.000 0.679 396 E N 1.199 121.523 120.200 0.207 0.000 2.415 396 E HA 0.053 4.378 4.350 -0.042 0.000 0.263 396 E C -0.089 176.589 176.600 0.129 0.000 0.995 396 E CA 0.512 56.999 56.400 0.146 0.000 0.915 396 E CB 0.899 30.666 29.700 0.111 0.000 0.951 396 E HN 0.133 nan 8.360 nan 0.000 0.449 397 I N 1.995 122.630 120.570 0.108 0.000 2.525 397 I HA 0.059 4.204 4.170 -0.042 0.000 0.301 397 I C 0.419 176.620 176.117 0.139 0.000 0.992 397 I CA -0.857 60.508 61.300 0.109 0.000 1.162 397 I CB 1.532 39.486 38.000 -0.077 0.000 1.332 397 I HN 0.264 nan 8.210 nan 0.000 0.458 398 D N 7.593 128.105 120.400 0.186 0.000 2.336 398 D HA 0.147 4.762 4.640 -0.042 0.000 0.249 398 D C -1.742 174.670 176.300 0.186 0.000 1.213 398 D CA -2.028 52.073 54.000 0.169 0.000 0.870 398 D CB 1.524 42.420 40.800 0.159 0.000 1.076 398 D HN 0.153 nan 8.370 nan 0.000 0.483 399 P HA -0.127 nan 4.420 nan 0.000 0.221 399 P C 0.921 178.342 177.300 0.201 0.000 1.145 399 P CA 1.070 64.315 63.100 0.242 0.000 0.795 399 P CB 0.268 32.161 31.700 0.321 0.000 0.775 400 K N -0.499 120.001 120.400 0.167 0.000 2.211 400 K HA -0.120 4.175 4.320 -0.042 0.000 0.204 400 K C 0.835 177.513 176.600 0.131 0.000 1.047 400 K CA 1.140 57.509 56.287 0.137 0.000 0.935 400 K CB -0.390 32.175 32.500 0.109 0.000 0.728 400 K HN 0.183 nan 8.250 nan 0.000 0.452 401 D N 0.479 120.979 120.400 0.168 0.000 2.325 401 D HA 0.068 4.683 4.640 -0.042 0.000 0.225 401 D C -0.163 176.267 176.300 0.216 0.000 1.096 401 D CA 0.381 54.498 54.000 0.195 0.000 0.844 401 D CB 0.119 41.079 40.800 0.267 0.000 0.925 401 D HN 0.114 nan 8.370 nan 0.000 0.513 402 L N 0.251 121.532 121.223 0.098 0.000 2.295 402 L HA 0.376 4.691 4.340 -0.042 0.000 0.285 402 L C 0.226 177.011 176.870 -0.141 0.000 1.035 402 L CA -0.317 54.466 54.840 -0.095 0.000 0.806 402 L CB 1.875 43.726 42.059 -0.346 0.000 1.214 402 L HN -0.330 nan 8.230 nan 0.000 0.426 403 T N 2.558 116.982 114.554 -0.217 0.000 2.791 403 T HA 0.458 4.783 4.350 -0.042 0.000 0.288 403 T C -0.371 174.153 174.700 -0.293 0.000 0.999 403 T CA -0.365 61.649 62.100 -0.143 0.000 0.952 403 T CB 0.325 69.142 68.868 -0.085 0.000 0.938 403 T HN 0.074 nan 8.240 nan 0.000 0.444 404 F N 3.117 122.985 119.950 -0.137 0.000 2.506 404 F HA 0.265 4.767 4.527 -0.043 0.000 0.371 404 F C 1.217 176.934 175.800 -0.137 0.000 1.078 404 F CA -0.497 57.407 58.000 -0.160 0.000 1.195 404 F CB 0.436 39.362 39.000 -0.122 0.000 1.099 404 F HN 0.483 nan 8.300 nan 0.000 0.548 405 L N 2.664 123.847 121.223 -0.067 0.000 2.467 405 L HA 0.217 4.532 4.340 -0.042 0.000 0.213 405 L C -0.134 176.804 176.870 0.113 0.000 1.053 405 L CA 0.180 55.010 54.840 -0.017 0.000 0.847 405 L CB 0.209 42.175 42.059 -0.156 0.000 1.075 405 L HN 0.565 nan 8.230 nan 0.000 0.479 406 K N -1.381 119.108 120.400 0.148 0.000 2.589 406 K HA 0.500 4.795 4.320 -0.042 0.000 0.265 406 K C -0.811 175.871 176.600 0.136 0.000 0.935 406 K CA -0.596 55.778 56.287 0.144 0.000 0.850 406 K CB 0.872 33.459 32.500 0.145 0.000 1.372 406 K HN -0.195 nan 8.250 nan 0.000 0.420 407 E N 3.492 123.753 120.200 0.103 0.000 2.384 407 E HA 0.334 4.659 4.350 -0.042 0.000 0.266 407 E C -0.464 176.195 176.600 0.098 0.000 1.012 407 E CA -0.212 56.244 56.400 0.094 0.000 0.901 407 E CB 0.246 29.986 29.700 0.066 0.000 0.967 407 E HN 0.458 nan 8.360 nan 0.000 0.435 412 Q N -0.292 119.437 119.800 -0.118 0.000 2.364 412 Q HA 0.038 4.353 4.340 -0.042 0.000 0.207 412 Q C 1.059 176.786 176.000 -0.454 0.000 0.970 412 Q CA 1.506 57.124 55.803 -0.309 0.000 0.888 412 Q CB -0.211 28.263 28.738 -0.440 0.000 0.951 412 Q HN 0.419 nan 8.270 nan 0.000 0.469 413 F N 0.939 120.883 119.950 -0.009 0.000 2.693 413 F HA 0.422 4.923 4.527 -0.043 0.000 0.303 413 F C 1.581 177.336 175.800 -0.075 0.000 1.097 413 F CA 0.408 58.383 58.000 -0.042 0.000 1.330 413 F CB 0.366 39.345 39.000 -0.034 0.000 1.067 413 F HN 0.292 nan 8.300 nan 0.000 0.565 414 G N 0.121 108.954 108.800 0.055 0.000 2.542 414 G HA2 -0.209 3.725 3.960 -0.042 0.000 0.235 414 G HA3 -0.209 3.725 3.960 -0.042 0.000 0.235 414 G C -0.753 174.175 174.900 0.047 0.000 1.286 414 G CA -0.637 44.477 45.100 0.024 0.000 0.904 414 G HN -0.021 nan 8.290 nan 0.000 0.577 415 V N 0.776 120.708 119.914 0.030 0.000 2.356 415 V HA 0.511 4.606 4.120 -0.042 0.000 0.258 415 V C 0.638 176.772 176.094 0.067 0.000 1.065 415 V CA 0.266 62.591 62.300 0.042 0.000 0.935 415 V CB 0.522 32.355 31.823 0.017 0.000 1.061 415 V HN 1.304 nan 8.190 nan 0.000 0.484 416 V N 6.651 126.612 119.914 0.079 0.000 2.638 416 V HA 0.648 4.743 4.120 -0.042 0.000 0.306 416 V C -0.501 175.650 176.094 0.096 0.000 1.052 416 V CA -0.604 61.745 62.300 0.081 0.000 0.885 416 V CB 2.106 33.971 31.823 0.070 0.000 0.999 416 V HN 0.888 nan 8.190 nan 0.000 0.424 417 K N 5.285 125.742 120.400 0.095 0.000 2.375 417 K HA 0.419 4.714 4.320 -0.042 0.000 0.249 417 K C -1.570 175.060 176.600 0.050 0.000 0.942 417 K CA -0.797 55.556 56.287 0.110 0.000 0.806 417 K CB 2.613 35.229 32.500 0.193 0.000 1.227 417 K HN 0.685 nan 8.250 nan 0.000 0.430 418 Y N 0.887 121.129 120.300 -0.096 0.000 2.377 418 Y HA 0.407 4.931 4.550 -0.043 0.000 0.330 418 Y C 0.039 175.790 175.900 -0.250 0.000 1.108 418 Y CA 0.404 58.336 58.100 -0.279 0.000 1.308 418 Y CB 0.778 38.982 38.460 -0.426 0.000 1.216 418 Y HN 0.740 nan 8.280 nan 0.000 0.518 419 G N 4.976 113.205 108.800 -0.952 0.000 2.866 419 G HA2 0.498 4.433 3.960 -0.042 0.000 0.289 419 G HA3 0.498 4.433 3.960 -0.042 0.000 0.289 419 G C -1.722 172.736 174.900 -0.738 0.000 1.396 419 G CA -1.176 43.410 45.100 -0.857 0.000 0.848 419 G HN 0.376 nan 8.290 nan 0.000 0.515 420 K N -0.344 119.793 120.400 -0.438 0.000 2.345 420 K HA 0.350 4.645 4.320 -0.042 0.000 0.255 420 K C -1.889 174.716 176.600 0.008 0.000 0.934 420 K CA -0.591 55.584 56.287 -0.186 0.000 0.801 420 K CB 2.681 35.081 32.500 -0.166 0.000 1.137 420 K HN 0.499 nan 8.250 nan 0.000 0.424 421 W N 3.755 125.024 121.300 -0.052 0.000 2.417 421 W HA 0.276 4.912 4.660 -0.040 0.000 0.315 421 W C 0.101 176.673 176.519 0.089 0.000 1.045 421 W CA -1.010 56.356 57.345 0.035 0.000 1.221 421 W CB 0.522 30.066 29.460 0.139 0.000 1.309 421 W HN 0.744 nan 8.180 nan 0.000 0.453 422 R N 4.271 124.758 120.500 -0.021 0.000 3.627 422 R HA -0.216 4.099 4.340 -0.042 0.000 0.281 422 R C 1.292 177.477 176.300 -0.192 0.000 1.140 422 R CA 1.221 57.209 56.100 -0.188 0.000 0.761 422 R CB -1.644 28.407 30.300 -0.414 0.000 1.181 422 R HN 1.309 nan 8.270 nan 0.000 0.472 423 G N -1.157 107.568 108.800 -0.125 0.000 2.270 423 G HA2 -0.397 3.538 3.960 -0.042 0.000 0.268 423 G HA3 -0.397 3.538 3.960 -0.042 0.000 0.268 423 G C 0.832 175.603 174.900 -0.215 0.000 0.982 423 G CA 0.952 45.967 45.100 -0.142 0.000 0.628 423 G HN 0.425 nan 8.290 nan 0.000 0.544 424 Q N -1.294 118.276 119.800 -0.383 0.000 2.481 424 Q HA 0.221 4.536 4.340 -0.042 0.000 0.219 424 Q C 0.253 175.955 176.000 -0.496 0.000 0.920 424 Q CA 0.726 56.167 55.803 -0.603 0.000 0.915 424 Q CB 0.432 28.476 28.738 -1.156 0.000 1.057 424 Q HN 0.584 nan 8.270 nan 0.000 0.581 425 Y N 2.062 122.368 120.300 0.010 0.000 2.341 425 Y HA 0.242 4.767 4.550 -0.041 0.000 0.340 425 Y C -0.009 176.004 175.900 0.187 0.000 0.997 425 Y CA -1.261 56.920 58.100 0.135 0.000 1.149 425 Y CB 0.671 39.253 38.460 0.204 0.000 1.171 425 Y HN -0.127 nan 8.280 nan 0.000 0.494 426 D N 3.347 123.946 120.400 0.331 0.000 2.425 426 D HA 0.307 4.922 4.640 -0.042 0.000 0.247 426 D C -0.135 176.356 176.300 0.318 0.000 1.147 426 D CA 0.299 54.464 54.000 0.276 0.000 0.879 426 D CB 1.346 42.406 40.800 0.433 0.000 1.179 426 D HN 0.405 nan 8.370 nan 0.000 0.456 427 V N -1.643 118.336 119.914 0.107 0.000 3.078 427 V HA 0.886 4.980 4.120 -0.042 0.000 0.311 427 V C -0.680 175.415 176.094 0.002 0.000 1.138 427 V CA -1.228 61.116 62.300 0.073 0.000 1.007 427 V CB 1.779 33.621 31.823 0.031 0.000 1.045 427 V HN 0.551 nan 8.190 nan 0.000 0.432 428 A N 2.956 125.779 122.820 0.006 0.000 2.324 428 A HA 0.928 5.223 4.320 -0.042 0.000 0.330 428 A C -0.586 176.937 177.584 -0.103 0.000 1.165 428 A CA -0.725 51.318 52.037 0.010 0.000 0.813 428 A CB 0.724 19.756 19.000 0.054 0.000 1.197 428 A HN 0.947 nan 8.150 nan 0.000 0.484 429 I N 1.957 122.463 120.570 -0.107 0.000 2.439 429 I HA 0.337 4.482 4.170 -0.042 0.000 0.283 429 I C -0.067 176.052 176.117 0.004 0.000 1.023 429 I CA -0.372 60.843 61.300 -0.141 0.000 1.100 429 I CB 1.767 39.554 38.000 -0.355 0.000 1.238 429 I HN 0.665 nan 8.210 nan 0.000 0.445 430 K N 8.114 128.563 120.400 0.082 0.000 2.159 430 K HA 0.742 5.037 4.320 -0.042 0.000 0.266 430 K C -0.726 176.119 176.600 0.409 0.000 0.975 430 K CA -0.620 55.776 56.287 0.183 0.000 0.865 430 K CB 1.356 33.915 32.500 0.098 0.000 1.087 430 K HN 0.661 nan 8.250 nan 0.000 0.446 431 M N 2.987 122.758 119.600 0.285 0.000 2.690 431 M HA 0.456 4.911 4.480 -0.042 0.000 0.302 431 M C -0.529 175.597 176.300 -0.290 0.000 1.234 431 M CA -1.092 54.284 55.300 0.127 0.000 0.853 431 M CB 1.364 34.095 32.600 0.218 0.000 1.748 431 M HN 0.544 nan 8.290 nan 0.000 0.469 432 I N 2.056 122.183 120.570 -0.737 0.000 2.575 432 I HA 0.398 4.543 4.170 -0.042 0.000 0.285 432 I C 0.314 176.250 176.117 -0.302 0.000 1.085 432 I CA 0.365 61.173 61.300 -0.820 0.000 1.403 432 I CB 1.108 38.559 38.000 -0.915 0.000 1.409 432 I HN 0.992 nan 8.210 nan 0.000 0.557 438 S N 1.953 117.681 115.700 0.048 0.000 2.652 438 S HA 0.386 4.830 4.470 -0.042 0.000 0.270 438 S C 0.517 175.156 174.600 0.065 0.000 1.243 438 S CA -0.240 57.981 58.200 0.034 0.000 0.999 438 S CB 1.458 64.675 63.200 0.027 0.000 0.973 438 S HN 0.861 nan 8.310 nan 0.000 0.544 439 E N 0.751 120.975 120.200 0.040 0.000 2.085 439 E HA -0.181 4.144 4.350 -0.042 0.000 0.194 439 E C 1.156 177.826 176.600 0.116 0.000 0.994 439 E CA 1.846 58.288 56.400 0.070 0.000 0.801 439 E CB -0.202 29.514 29.700 0.026 0.000 0.743 439 E HN 0.730 nan 8.360 nan 0.000 0.453 440 D N 0.370 120.812 120.400 0.070 0.000 2.104 440 D HA -0.206 4.409 4.640 -0.042 0.000 0.194 440 D C 1.885 178.221 176.300 0.060 0.000 0.994 440 D CA 1.594 55.626 54.000 0.054 0.000 0.830 440 D CB -0.258 40.559 40.800 0.029 0.000 0.959 440 D HN 0.421 nan 8.370 nan 0.000 0.452 441 E N -0.252 119.989 120.200 0.070 0.000 2.208 441 E HA -0.161 4.164 4.350 -0.042 0.000 0.193 441 E C 1.917 178.566 176.600 0.082 0.000 0.988 441 E CA 0.399 56.826 56.400 0.046 0.000 0.828 441 E CB -0.530 29.185 29.700 0.026 0.000 0.763 441 E HN 0.279 nan 8.360 nan 0.000 0.478 442 F N 2.111 122.070 119.950 0.016 0.000 2.102 442 F HA -0.060 4.442 4.527 -0.041 0.000 0.298 442 F C 2.121 177.951 175.800 0.050 0.000 1.105 442 F CA 1.205 59.254 58.000 0.082 0.000 1.239 442 F CB -0.108 38.958 39.000 0.110 0.000 0.991 442 F HN -0.103 nan 8.300 nan 0.000 0.474 443 I N 0.604 121.243 120.570 0.116 0.000 2.226 443 I HA -0.305 3.840 4.170 -0.042 0.000 0.245 443 I C 2.517 178.591 176.117 -0.071 0.000 1.100 443 I CA 1.867 63.170 61.300 0.005 0.000 1.374 443 I CB -0.682 37.349 38.000 0.051 0.000 1.057 443 I HN 0.293 nan 8.210 nan 0.000 0.413 444 E N 0.758 120.922 120.200 -0.061 0.000 2.150 444 E HA -0.231 4.094 4.350 -0.042 0.000 0.193 444 E C 1.713 178.211 176.600 -0.169 0.000 0.985 444 E CA 0.935 57.281 56.400 -0.090 0.000 0.814 444 E CB -0.282 29.382 29.700 -0.061 0.000 0.752 444 E HN 0.430 nan 8.360 nan 0.000 0.466 445 E N 1.346 121.388 120.200 -0.262 0.000 2.058 445 E HA -0.179 4.146 4.350 -0.042 0.000 0.194 445 E C 2.214 178.608 176.600 -0.342 0.000 0.997 445 E CA 1.392 57.524 56.400 -0.448 0.000 0.801 445 E CB -0.439 28.748 29.700 -0.855 0.000 0.746 445 E HN 0.445 nan 8.360 nan 0.000 0.450 446 A N 1.610 124.253 122.820 -0.296 0.000 1.908 446 A HA -0.237 4.058 4.320 -0.042 0.000 0.218 446 A C 2.116 179.550 177.584 -0.250 0.000 1.181 446 A CA 1.889 53.771 52.037 -0.259 0.000 0.627 446 A CB -0.431 18.427 19.000 -0.237 0.000 0.818 446 A HN 0.140 nan 8.150 nan 0.000 0.445 447 K N -0.571 119.715 120.400 -0.190 0.000 2.097 447 K HA -0.061 4.234 4.320 -0.042 0.000 0.206 447 K C 1.875 178.382 176.600 -0.155 0.000 1.049 447 K CA 1.278 57.474 56.287 -0.151 0.000 0.933 447 K CB -0.324 32.128 32.500 -0.081 0.000 0.717 447 K HN 0.325 nan 8.250 nan 0.000 0.442 448 V N 1.688 121.500 119.914 -0.170 0.000 2.287 448 V HA -0.301 3.794 4.120 -0.042 0.000 0.248 448 V C 2.234 178.184 176.094 -0.240 0.000 1.053 448 V CA 1.808 64.000 62.300 -0.179 0.000 1.027 448 V CB -0.384 31.301 31.823 -0.230 0.000 0.646 448 V HN 0.367 nan 8.190 nan 0.000 0.447 449 M N -1.225 118.211 119.600 -0.273 0.000 2.149 449 M HA -0.235 4.220 4.480 -0.042 0.000 0.261 449 M C 2.256 178.322 176.300 -0.389 0.000 1.064 449 M CA 1.986 57.108 55.300 -0.295 0.000 1.102 449 M CB -0.505 31.929 32.600 -0.276 0.000 1.369 449 M HN 0.275 nan 8.290 nan 0.000 0.408 450 M N -0.260 119.047 119.600 -0.488 0.000 2.346 450 M HA -0.173 4.282 4.480 -0.042 0.000 0.263 450 M C 0.993 177.186 176.300 -0.179 0.000 1.064 450 M CA 1.165 56.069 55.300 -0.660 0.000 1.083 450 M CB -0.441 31.803 32.600 -0.593 0.000 1.399 450 M HN 0.310 nan 8.290 nan 0.000 0.435 451 N N -0.059 118.583 118.700 -0.097 0.000 2.230 451 N HA 0.264 4.979 4.740 -0.042 0.000 0.202 451 N C -0.459 175.092 175.510 0.068 0.000 1.119 451 N CA 0.227 53.297 53.050 0.034 0.000 0.851 451 N CB 1.073 39.589 38.487 0.047 0.000 0.990 451 N HN 0.279 nan 8.380 nan 0.000 0.497 452 L N 0.022 121.258 121.223 0.022 0.000 2.386 452 L HA 0.431 4.746 4.340 -0.042 0.000 0.271 452 L C -0.477 176.456 176.870 0.105 0.000 0.993 452 L CA -0.483 54.433 54.840 0.127 0.000 0.819 452 L CB 2.362 44.431 42.059 0.017 0.000 1.294 452 L HN -0.221 nan 8.230 nan 0.000 0.414 453 S N 1.906 117.686 115.700 0.133 0.000 2.626 453 S HA 0.520 4.965 4.470 -0.042 0.000 0.275 453 S C -1.695 172.707 174.600 -0.330 0.000 1.175 453 S CA -0.486 57.694 58.200 -0.034 0.000 0.982 453 S CB 0.848 64.081 63.200 0.055 0.000 1.093 453 S HN 0.737 nan 8.310 nan 0.000 0.472 454 H N 2.918 121.740 119.070 -0.413 0.000 3.064 454 H HA 0.331 4.865 4.556 -0.038 0.000 0.352 454 H C 0.343 175.536 175.328 -0.226 0.000 1.260 454 H CA -0.440 55.309 56.048 -0.499 0.000 1.160 454 H CB 1.789 31.041 29.762 -0.849 0.000 1.879 454 H HN 0.688 nan 8.280 nan 0.000 0.544 455 E N 1.481 121.390 120.200 -0.486 0.000 2.219 455 E HA -0.135 4.190 4.350 -0.042 0.000 0.198 455 E C 0.406 177.027 176.600 0.035 0.000 0.998 455 E CA 0.944 57.232 56.400 -0.188 0.000 0.818 455 E CB 0.370 29.924 29.700 -0.245 0.000 0.741 455 E HN 0.315 nan 8.360 nan 0.000 0.477 456 K N 0.098 120.673 120.400 0.292 0.000 2.414 456 K HA 0.267 4.561 4.320 -0.042 0.000 0.204 456 K C 0.356 177.004 176.600 0.080 0.000 1.026 456 K CA -0.062 56.322 56.287 0.161 0.000 1.108 456 K CB 0.626 33.218 32.500 0.153 0.000 0.855 456 K HN 0.068 nan 8.250 nan 0.000 0.517 457 L N 1.346 122.610 121.223 0.068 0.000 2.307 457 L HA 0.297 4.612 4.340 -0.042 0.000 0.282 457 L C 0.260 177.125 176.870 -0.009 0.000 1.051 457 L CA -1.086 53.765 54.840 0.018 0.000 0.804 457 L CB 1.656 43.718 42.059 0.006 0.000 1.197 457 L HN -0.284 nan 8.230 nan 0.000 0.431 458 V N 2.850 122.748 119.914 -0.028 0.000 2.584 458 V HA -0.125 3.970 4.120 -0.042 0.000 0.303 458 V C 0.566 176.610 176.094 -0.083 0.000 1.035 458 V CA 0.263 62.520 62.300 -0.072 0.000 1.172 458 V CB 0.486 32.250 31.823 -0.099 0.000 0.896 458 V HN 0.778 nan 8.190 nan 0.000 0.486 459 Q N 3.856 123.601 119.800 -0.092 0.000 2.307 459 Q HA 0.275 4.590 4.340 -0.042 0.000 0.259 459 Q C -0.463 175.469 176.000 -0.113 0.000 0.998 459 Q CA -0.867 54.912 55.803 -0.040 0.000 0.923 459 Q CB 1.093 29.878 28.738 0.078 0.000 1.196 459 Q HN 0.686 nan 8.270 nan 0.000 0.416 460 L N 5.141 126.327 121.223 -0.062 0.000 2.499 460 L HA -0.069 4.246 4.340 -0.042 0.000 0.273 460 L C -0.422 176.593 176.870 0.242 0.000 1.195 460 L CA 0.721 55.507 54.840 -0.090 0.000 0.882 460 L CB 0.273 42.145 42.059 -0.313 0.000 1.133 460 L HN 0.686 nan 8.230 nan 0.000 0.483 461 Y N 3.910 124.213 120.300 0.004 0.000 2.522 461 Y HA 0.537 5.063 4.550 -0.041 0.000 0.277 461 Y C 1.300 177.246 175.900 0.077 0.000 1.104 461 Y CA -0.242 57.877 58.100 0.031 0.000 1.260 461 Y CB -0.096 38.233 38.460 -0.219 0.000 1.151 461 Y HN 0.697 nan 8.280 nan 0.000 0.539 462 G N -0.848 108.044 108.800 0.153 0.000 2.317 462 G HA2 0.444 4.379 3.960 -0.042 0.000 0.293 462 G HA3 0.444 4.379 3.960 -0.042 0.000 0.293 462 G C -1.834 173.080 174.900 0.022 0.000 1.287 462 G CA -0.163 45.050 45.100 0.188 0.000 0.850 462 G HN 0.253 nan 8.290 nan 0.000 0.515 463 V N -3.747 116.209 119.914 0.070 0.000 3.130 463 V HA 0.834 4.929 4.120 -0.042 0.000 0.310 463 V C -0.537 175.617 176.094 0.099 0.000 1.158 463 V CA -1.121 61.215 62.300 0.060 0.000 1.029 463 V CB 1.509 33.351 31.823 0.031 0.000 1.057 463 V HN 1.374 nan 8.190 nan 0.000 0.436 464 C N 2.202 121.583 119.300 0.135 0.000 2.356 464 C HA 0.760 5.194 4.460 -0.042 0.000 0.324 464 C C 1.139 176.155 174.990 0.044 0.000 1.167 464 C CA 0.383 59.469 59.018 0.113 0.000 1.420 464 C CB 0.153 28.010 27.740 0.195 0.000 2.036 464 C HN 1.166 nan 8.230 nan 0.000 0.435 465 T N -2.785 111.794 114.554 0.041 0.000 3.087 465 T HA 0.192 4.517 4.350 -0.042 0.000 0.283 465 T C 1.125 175.836 174.700 0.018 0.000 0.956 465 T CA 0.489 62.605 62.100 0.027 0.000 0.894 465 T CB 0.022 68.916 68.868 0.043 0.000 1.160 465 T HN 0.564 nan 8.240 nan 0.000 0.532 466 K N 0.053 120.466 120.400 0.022 0.000 2.404 466 K HA 0.723 5.018 4.320 -0.042 0.000 0.194 466 K C 0.965 177.569 176.600 0.007 0.000 1.023 466 K CA 0.763 57.063 56.287 0.022 0.000 1.094 466 K CB -0.610 31.912 32.500 0.036 0.000 0.841 466 K HN 1.017 nan 8.250 nan 0.000 0.523 467 Q N -0.129 119.662 119.800 -0.016 0.000 2.893 467 Q HA 0.755 5.070 4.340 -0.042 0.000 0.331 467 Q C -1.168 174.785 176.000 -0.080 0.000 0.893 467 Q CA -0.852 54.930 55.803 -0.035 0.000 0.783 467 Q CB 0.732 29.455 28.738 -0.025 0.000 1.440 467 Q HN 0.391 nan 8.270 nan 0.000 0.508 468 R N 1.355 121.800 120.500 -0.091 0.000 2.670 468 R HA 0.716 5.031 4.340 -0.042 0.000 0.289 468 R C -2.301 173.898 176.300 -0.169 0.000 0.965 468 R CA -1.510 54.507 56.100 -0.138 0.000 0.899 468 R CB 1.729 31.974 30.300 -0.092 0.000 1.173 468 R HN 0.812 nan 8.270 nan 0.000 0.456 469 P HA 0.324 nan 4.420 nan 0.000 0.281 469 P C -0.196 176.725 177.300 -0.632 0.000 1.249 469 P CA -0.596 62.276 63.100 -0.379 0.000 0.810 469 P CB 0.745 32.253 31.700 -0.319 0.000 1.008 470 I N 1.814 122.168 120.570 -0.360 0.000 2.556 470 I HA 0.136 4.280 4.170 -0.042 0.000 0.284 470 I C 0.328 176.363 176.117 -0.137 0.000 1.114 470 I CA 0.041 61.233 61.300 -0.182 0.000 1.418 470 I CB -1.058 37.025 38.000 0.140 0.000 1.394 470 I HN 0.188 nan 8.210 nan 0.000 0.552 471 F N 5.940 126.015 119.950 0.209 0.000 2.522 471 F HA 0.580 5.081 4.527 -0.043 0.000 0.324 471 F C 0.368 176.247 175.800 0.131 0.000 1.077 471 F CA -1.104 57.017 58.000 0.202 0.000 0.944 471 F CB 1.289 40.363 39.000 0.124 0.000 1.175 471 F HN 0.164 nan 8.300 nan 0.000 0.468 472 I N 4.484 125.243 120.570 0.316 0.000 2.404 472 I HA 0.405 4.550 4.170 -0.042 0.000 0.293 472 I C -0.858 175.257 176.117 -0.004 0.000 0.992 472 I CA -0.658 60.678 61.300 0.060 0.000 1.149 472 I CB 1.544 39.491 38.000 -0.088 0.000 1.315 472 I HN 0.250 nan 8.210 nan 0.000 0.446 473 I N 5.154 125.672 120.570 -0.086 0.000 2.389 473 I HA 0.418 4.563 4.170 -0.042 0.000 0.288 473 I C 0.277 176.261 176.117 -0.222 0.000 0.999 473 I CA -0.295 60.902 61.300 -0.172 0.000 1.129 473 I CB 1.412 39.251 38.000 -0.269 0.000 1.288 473 I HN 0.599 nan 8.210 nan 0.000 0.444 474 T N 1.508 115.880 114.554 -0.304 0.000 2.888 474 T HA 0.514 4.839 4.350 -0.042 0.000 0.288 474 T C -0.183 174.046 174.700 -0.785 0.000 1.063 474 T CA -0.944 60.852 62.100 -0.508 0.000 1.010 474 T CB 1.905 70.584 68.868 -0.315 0.000 1.214 474 T HN 0.616 nan 8.240 nan 0.000 0.533 475 E N 0.456 120.006 120.200 -1.083 0.000 2.481 475 E HA -0.007 4.317 4.350 -0.042 0.000 0.263 475 E C -1.113 175.390 176.600 -0.161 0.000 0.992 475 E CA -0.641 55.397 56.400 -0.603 0.000 0.938 475 E CB 0.112 29.644 29.700 -0.280 0.000 0.933 475 E HN 0.598 nan 8.360 nan 0.000 0.453 476 Y N 3.747 123.995 120.300 -0.088 0.000 2.359 476 Y HA 0.136 4.660 4.550 -0.042 0.000 0.334 476 Y C -0.334 175.534 175.900 -0.055 0.000 1.058 476 Y CA -1.017 57.069 58.100 -0.024 0.000 1.244 476 Y CB 0.814 39.354 38.460 0.133 0.000 1.187 476 Y HN 0.480 nan 8.280 nan 0.000 0.510 477 M N 7.411 126.674 119.600 -0.562 0.000 2.206 477 M HA 0.278 4.732 4.480 -0.042 0.000 0.353 477 M C 1.009 176.750 176.300 -0.930 0.000 1.242 477 M CA -0.161 54.798 55.300 -0.568 0.000 1.179 477 M CB 0.415 32.770 32.600 -0.408 0.000 1.374 477 M HN 0.903 nan 8.290 nan 0.000 0.427 478 A N 3.131 125.461 122.820 -0.817 0.000 2.070 478 A HA -0.098 4.197 4.320 -0.042 0.000 0.220 478 A C 1.557 178.912 177.584 -0.381 0.000 1.159 478 A CA 1.400 53.020 52.037 -0.696 0.000 0.656 478 A CB -0.248 18.610 19.000 -0.238 0.000 0.800 478 A HN 0.742 nan 8.150 nan 0.000 0.453 479 N N -0.443 118.051 118.700 -0.343 0.000 2.336 479 N HA 0.232 4.947 4.740 -0.042 0.000 0.189 479 N C 1.072 176.469 175.510 -0.188 0.000 1.113 479 N CA 0.962 53.868 53.050 -0.239 0.000 0.858 479 N CB 0.273 38.502 38.487 -0.431 0.000 0.970 479 N HN 0.596 nan 8.380 nan 0.000 0.471 480 G N 0.889 109.537 108.800 -0.254 0.000 2.598 480 G HA2 -0.318 3.617 3.960 -0.042 0.000 0.244 480 G HA3 -0.318 3.617 3.960 -0.042 0.000 0.244 480 G C 0.318 175.143 174.900 -0.126 0.000 1.302 480 G CA -0.170 44.826 45.100 -0.173 0.000 0.903 480 G HN 0.522 nan 8.290 nan 0.000 0.575 481 C N -0.373 118.933 119.300 0.011 0.000 2.676 481 C HA 0.622 5.057 4.460 -0.042 0.000 0.416 481 C C 2.185 177.264 174.990 0.148 0.000 1.299 481 C CA 0.133 59.234 59.018 0.139 0.000 2.048 481 C CB 0.473 28.410 27.740 0.328 0.000 2.713 481 C HN 1.481 nan 8.230 nan 0.000 0.624 482 L N 2.704 124.020 121.223 0.155 0.000 2.046 482 L HA -0.008 4.307 4.340 -0.042 0.000 0.208 482 L C 2.111 179.106 176.870 0.208 0.000 1.077 482 L CA 1.772 56.716 54.840 0.174 0.000 0.747 482 L CB -1.076 41.063 42.059 0.133 0.000 0.896 482 L HN 0.904 nan 8.230 nan 0.000 0.432 483 L N 0.045 121.373 121.223 0.175 0.000 2.012 483 L HA -0.217 4.097 4.340 -0.042 0.000 0.210 483 L C 2.153 179.114 176.870 0.151 0.000 1.073 483 L CA 1.840 56.774 54.840 0.157 0.000 0.748 483 L CB -1.037 41.108 42.059 0.144 0.000 0.891 483 L HN 0.356 nan 8.230 nan 0.000 0.431 484 N N -1.660 117.135 118.700 0.157 0.000 2.244 484 N HA -0.216 4.499 4.740 -0.042 0.000 0.183 484 N C 1.737 177.342 175.510 0.158 0.000 1.016 484 N CA 1.332 54.464 53.050 0.137 0.000 0.866 484 N CB -0.500 38.063 38.487 0.128 0.000 0.980 484 N HN 0.523 nan 8.380 nan 0.000 0.430 485 Y N 1.347 121.696 120.300 0.082 0.000 2.200 485 Y HA -0.002 4.523 4.550 -0.042 0.000 0.290 485 Y C 1.971 177.984 175.900 0.189 0.000 1.137 485 Y CA 1.123 59.283 58.100 0.101 0.000 1.163 485 Y CB -0.343 38.176 38.460 0.098 0.000 0.988 485 Y HN -0.039 nan 8.280 nan 0.000 0.518 486 L N -0.310 121.035 121.223 0.203 0.000 2.042 486 L HA -0.259 4.056 4.340 -0.042 0.000 0.210 486 L C 2.529 179.474 176.870 0.125 0.000 1.076 486 L CA 1.756 56.718 54.840 0.203 0.000 0.749 486 L CB -0.469 41.636 42.059 0.076 0.000 0.893 486 L HN 0.113 nan 8.230 nan 0.000 0.432 487 R N -0.382 120.146 120.500 0.045 0.000 2.075 487 R HA -0.172 4.143 4.340 -0.042 0.000 0.232 487 R C 2.263 178.513 176.300 -0.084 0.000 1.126 487 R CA 1.329 57.421 56.100 -0.015 0.000 0.963 487 R CB -0.306 30.003 30.300 0.015 0.000 0.858 487 R HN 0.376 nan 8.270 nan 0.000 0.435 488 E N 0.245 120.389 120.200 -0.092 0.000 2.110 488 E HA -0.170 4.155 4.350 -0.042 0.000 0.193 488 E C 1.030 177.474 176.600 -0.260 0.000 0.988 488 E CA 1.028 57.348 56.400 -0.135 0.000 0.804 488 E CB 0.252 29.892 29.700 -0.101 0.000 0.745 488 E HN 0.140 nan 8.360 nan 0.000 0.458 489 M N 0.910 120.236 119.600 -0.458 0.000 2.419 489 M HA 0.100 4.555 4.480 -0.042 0.000 0.252 489 M C 1.576 177.407 176.300 -0.781 0.000 1.143 489 M CA 0.207 55.050 55.300 -0.761 0.000 0.985 489 M CB -0.002 31.791 32.600 -1.346 0.000 1.489 489 M HN 0.163 nan 8.290 nan 0.000 0.484 490 R N -0.090 120.185 120.500 -0.374 0.000 2.117 490 R HA -0.189 4.126 4.340 -0.042 0.000 0.243 490 R C 0.984 177.140 176.300 -0.239 0.000 1.143 490 R CA 1.991 57.977 56.100 -0.189 0.000 0.968 490 R CB -1.061 29.088 30.300 -0.251 0.000 0.863 490 R HN 0.398 nan 8.270 nan 0.000 0.444 491 H N -0.536 118.457 119.070 -0.128 0.000 2.546 491 H HA 0.136 4.668 4.556 -0.041 0.000 0.277 491 H C 1.825 177.084 175.328 -0.116 0.000 1.004 491 H CA 1.029 57.022 56.048 -0.091 0.000 1.231 491 H CB 0.217 29.927 29.762 -0.086 0.000 1.382 491 H HN 0.240 nan 8.280 nan 0.000 0.580 492 R N -0.667 119.740 120.500 -0.155 0.000 2.221 492 R HA 0.116 4.431 4.340 -0.042 0.000 0.195 492 R C -0.327 175.883 176.300 -0.150 0.000 0.956 492 R CA -0.235 55.752 56.100 -0.189 0.000 1.064 492 R CB 0.402 30.512 30.300 -0.316 0.000 1.049 492 R HN 0.024 nan 8.270 nan 0.000 0.534 493 F N 2.108 122.016 119.950 -0.070 0.000 2.595 493 F HA -0.002 4.501 4.527 -0.041 0.000 0.359 493 F C 0.837 176.603 175.800 -0.055 0.000 1.147 493 F CA 0.587 58.542 58.000 -0.075 0.000 1.341 493 F CB 0.304 39.234 39.000 -0.117 0.000 1.104 493 F HN -0.047 nan 8.300 nan 0.000 0.603 494 Q N 0.226 120.134 119.800 0.180 0.000 2.248 494 Q HA 0.247 4.562 4.340 -0.042 0.000 0.263 494 Q C 1.144 177.170 176.000 0.043 0.000 1.007 494 Q CA -0.238 55.616 55.803 0.085 0.000 0.877 494 Q CB 1.781 30.555 28.738 0.060 0.000 1.315 494 Q HN 0.792 nan 8.270 nan 0.000 0.454 495 T N -1.877 112.688 114.554 0.018 0.000 2.833 495 T HA -0.252 4.073 4.350 -0.042 0.000 0.269 495 T C 1.653 176.355 174.700 0.003 0.000 1.054 495 T CA 1.402 63.498 62.100 -0.006 0.000 1.135 495 T CB 0.003 68.903 68.868 0.053 0.000 0.869 495 T HN 0.532 nan 8.240 nan 0.000 0.466 496 Q N 1.672 121.489 119.800 0.028 0.000 2.096 496 Q HA -0.161 4.154 4.340 -0.042 0.000 0.204 496 Q C 2.356 178.368 176.000 0.020 0.000 0.982 496 Q CA 1.882 57.706 55.803 0.036 0.000 0.850 496 Q CB -0.641 28.122 28.738 0.040 0.000 0.901 496 Q HN 0.738 nan 8.270 nan 0.000 0.422 497 Q N -0.411 119.401 119.800 0.020 0.000 2.096 497 Q HA -0.133 4.182 4.340 -0.042 0.000 0.204 497 Q C 2.192 178.127 176.000 -0.108 0.000 0.982 497 Q CA 1.670 57.485 55.803 0.020 0.000 0.850 497 Q CB -0.197 28.625 28.738 0.140 0.000 0.901 497 Q HN 0.432 nan 8.270 nan 0.000 0.422 498 L N -0.052 121.015 121.223 -0.260 0.000 2.042 498 L HA -0.219 4.096 4.340 -0.042 0.000 0.210 498 L C 2.338 179.049 176.870 -0.265 0.000 1.076 498 L CA 0.578 55.111 54.840 -0.512 0.000 0.749 498 L CB -0.487 40.972 42.059 -1.001 0.000 0.893 498 L HN 0.257 nan 8.230 nan 0.000 0.432 499 L N 0.120 121.308 121.223 -0.058 0.000 2.083 499 L HA -0.192 4.122 4.340 -0.042 0.000 0.209 499 L C 2.435 179.354 176.870 0.081 0.000 1.083 499 L CA 1.746 56.653 54.840 0.113 0.000 0.752 499 L CB -0.537 41.609 42.059 0.145 0.000 0.899 499 L HN 0.221 nan 8.230 nan 0.000 0.433 500 E N -1.308 118.919 120.200 0.044 0.000 2.110 500 E HA -0.237 4.087 4.350 -0.042 0.000 0.193 500 E C 2.192 178.827 176.600 0.059 0.000 0.988 500 E CA 1.472 57.906 56.400 0.056 0.000 0.804 500 E CB -0.197 29.532 29.700 0.048 0.000 0.745 500 E HN 0.504 nan 8.360 nan 0.000 0.458 501 M N 0.106 119.719 119.600 0.022 0.000 2.117 501 M HA -0.198 4.256 4.480 -0.042 0.000 0.262 501 M C 2.443 178.796 176.300 0.089 0.000 1.065 501 M CA 1.044 56.359 55.300 0.025 0.000 1.114 501 M CB -0.370 32.200 32.600 -0.051 0.000 1.361 501 M HN 0.276 nan 8.290 nan 0.000 0.408 502 C N 0.286 119.652 119.300 0.110 0.000 2.429 502 C HA -0.137 4.298 4.460 -0.042 0.000 0.277 502 C C 2.763 177.951 174.990 0.330 0.000 1.262 502 C CA 0.930 60.086 59.018 0.229 0.000 1.733 502 C CB -0.933 26.943 27.740 0.227 0.000 2.010 502 C HN 0.535 nan 8.230 nan 0.000 0.483 503 K N 0.965 121.493 120.400 0.214 0.000 2.026 503 K HA -0.192 4.103 4.320 -0.042 0.000 0.208 503 K C 1.515 178.202 176.600 0.145 0.000 1.048 503 K CA 2.005 58.397 56.287 0.174 0.000 0.929 503 K CB -0.284 32.290 32.500 0.122 0.000 0.713 503 K HN 0.396 nan 8.250 nan 0.000 0.439 504 D N 0.425 120.900 120.400 0.126 0.000 2.106 504 D HA -0.167 4.447 4.640 -0.042 0.000 0.191 504 D C 1.988 178.347 176.300 0.099 0.000 0.997 504 D CA 1.408 55.468 54.000 0.100 0.000 0.834 504 D CB -0.326 40.520 40.800 0.076 0.000 0.956 504 D HN 0.082 nan 8.370 nan 0.000 0.448 505 V N 0.450 120.459 119.914 0.158 0.000 2.548 505 V HA -0.198 3.897 4.120 -0.042 0.000 0.249 505 V C 2.673 178.802 176.094 0.058 0.000 1.055 505 V CA 1.090 63.487 62.300 0.161 0.000 1.065 505 V CB -0.332 31.675 31.823 0.307 0.000 0.681 505 V HN 0.342 nan 8.190 nan 0.000 0.462 506 C N 0.363 119.720 119.300 0.094 0.000 2.425 506 C HA -0.143 4.292 4.460 -0.042 0.000 0.277 506 C C 2.673 177.558 174.990 -0.175 0.000 1.280 506 C CA 1.364 60.253 59.018 -0.215 0.000 1.744 506 C CB -0.888 26.800 27.740 -0.087 0.000 1.989 506 C HN 0.654 nan 8.230 nan 0.000 0.491 507 E N 0.560 120.723 120.200 -0.062 0.000 2.077 507 E HA -0.141 4.184 4.350 -0.042 0.000 0.193 507 E C 2.418 178.835 176.600 -0.306 0.000 0.989 507 E CA 1.352 57.710 56.400 -0.070 0.000 0.800 507 E CB -0.272 29.485 29.700 0.094 0.000 0.746 507 E HN 0.736 nan 8.360 nan 0.000 0.452 508 A N 1.240 123.893 122.820 -0.279 0.000 1.883 508 A HA -0.204 4.091 4.320 -0.042 0.000 0.217 508 A C 2.139 179.540 177.584 -0.306 0.000 1.186 508 A CA 1.431 53.271 52.037 -0.328 0.000 0.624 508 A CB -0.309 18.613 19.000 -0.131 0.000 0.822 508 A HN 0.118 nan 8.150 nan 0.000 0.444 509 M N -0.655 118.670 119.600 -0.458 0.000 2.175 509 M HA -0.082 4.373 4.480 -0.042 0.000 0.264 509 M C 1.979 177.850 176.300 -0.714 0.000 1.063 509 M CA 1.454 56.263 55.300 -0.819 0.000 1.119 509 M CB -1.419 30.125 32.600 -1.761 0.000 1.377 509 M HN 0.670 nan 8.290 nan 0.000 0.415 510 E N -0.453 119.485 120.200 -0.437 0.000 2.085 510 E HA -0.254 4.070 4.350 -0.042 0.000 0.194 510 E C 2.069 178.640 176.600 -0.049 0.000 0.994 510 E CA 1.352 57.694 56.400 -0.096 0.000 0.801 510 E CB -0.183 29.524 29.700 0.013 0.000 0.743 510 E HN 0.495 nan 8.360 nan 0.000 0.453 511 Y N 1.207 121.372 120.300 -0.225 0.000 2.114 511 Y HA -0.196 4.336 4.550 -0.029 0.000 0.284 511 Y C 2.050 177.906 175.900 -0.072 0.000 1.143 511 Y CA 1.707 59.716 58.100 -0.152 0.000 1.135 511 Y CB -0.340 37.925 38.460 -0.325 0.000 0.980 511 Y HN 0.005 nan 8.280 nan 0.000 0.499 512 L N 0.358 121.499 121.223 -0.137 0.000 2.046 512 L HA -0.216 4.099 4.340 -0.042 0.000 0.208 512 L C 2.583 179.427 176.870 -0.044 0.000 1.077 512 L CA 1.944 56.721 54.840 -0.105 0.000 0.747 512 L CB -0.789 41.264 42.059 -0.010 0.000 0.896 512 L HN 0.375 nan 8.230 nan 0.000 0.432 513 E N 0.670 120.841 120.200 -0.048 0.000 2.085 513 E HA -0.286 4.039 4.350 -0.042 0.000 0.194 513 E C 2.176 178.774 176.600 -0.004 0.000 0.994 513 E CA 1.850 58.275 56.400 0.041 0.000 0.801 513 E CB -0.032 29.763 29.700 0.159 0.000 0.743 513 E HN 0.484 nan 8.360 nan 0.000 0.453 514 S N -0.541 115.123 115.700 -0.060 0.000 2.515 514 S HA -0.011 4.434 4.470 -0.042 0.000 0.231 514 S C 1.499 176.033 174.600 -0.110 0.000 0.987 514 S CA 0.457 58.615 58.200 -0.071 0.000 0.936 514 S CB 0.143 63.302 63.200 -0.070 0.000 0.766 514 S HN 0.097 nan 8.310 nan 0.000 0.528 515 K N 0.267 120.585 120.400 -0.137 0.000 2.387 515 K HA 0.262 4.557 4.320 -0.042 0.000 0.203 515 K C -0.179 176.369 176.600 -0.087 0.000 1.030 515 K CA 0.026 56.268 56.287 -0.076 0.000 1.099 515 K CB 0.283 32.757 32.500 -0.044 0.000 0.863 515 K HN 0.313 nan 8.250 nan 0.000 0.529 516 Q N -0.533 119.205 119.800 -0.103 0.000 2.475 516 Q HA -0.175 4.140 4.340 -0.042 0.000 0.280 516 Q C -0.982 174.812 176.000 -0.344 0.000 1.234 516 Q CA 0.731 56.423 55.803 -0.185 0.000 0.873 516 Q CB -2.383 26.223 28.738 -0.220 0.000 1.256 516 Q HN 0.179 nan 8.270 nan 0.000 0.475 517 F N -0.164 119.749 119.950 -0.062 0.000 2.450 517 F HA 0.560 5.092 4.527 0.010 0.000 0.332 517 F C 0.674 176.470 175.800 -0.008 0.000 1.093 517 F CA -0.940 57.030 58.000 -0.050 0.000 1.003 517 F CB 1.109 40.066 39.000 -0.071 0.000 1.151 517 F HN -0.065 nan 8.300 nan 0.000 0.474 518 L N 3.587 124.920 121.223 0.183 0.000 2.309 518 L HA 0.287 4.602 4.340 -0.042 0.000 0.282 518 L C 1.269 178.239 176.870 0.167 0.000 1.036 518 L CA -0.687 54.257 54.840 0.173 0.000 0.806 518 L CB 1.437 43.574 42.059 0.130 0.000 1.220 518 L HN 0.737 nan 8.230 nan 0.000 0.429 519 H N 3.834 122.973 119.070 0.114 0.000 2.333 519 H HA -0.145 4.384 4.556 -0.046 0.000 0.302 519 H C 1.675 177.047 175.328 0.073 0.000 1.075 519 H CA 1.973 58.072 56.048 0.085 0.000 1.348 519 H CB 0.535 30.353 29.762 0.094 0.000 1.393 519 H HN 0.763 nan 8.280 nan 0.000 0.509 520 R N 0.201 120.883 120.500 0.302 0.000 3.943 520 R HA -0.215 4.100 4.340 -0.042 0.000 0.459 520 R C 0.652 177.108 176.300 0.261 0.000 0.939 520 R CA 2.014 58.248 56.100 0.222 0.000 1.515 520 R CB -2.846 27.439 30.300 -0.026 0.000 2.164 520 R HN 0.528 nan 8.270 nan 0.000 0.516 521 D N -0.951 119.701 120.400 0.421 0.000 2.879 521 D HA 0.382 4.997 4.640 -0.042 0.000 0.351 521 D C -0.750 175.645 176.300 0.158 0.000 1.239 521 D CA -0.484 53.664 54.000 0.247 0.000 0.771 521 D CB 0.174 41.023 40.800 0.083 0.000 1.176 521 D HN 0.432 nan 8.370 nan 0.000 0.496 522 L N 1.868 123.123 121.223 0.053 0.000 2.385 522 L HA 0.674 4.989 4.340 -0.042 0.000 0.281 522 L C -0.496 176.329 176.870 -0.074 0.000 1.106 522 L CA 0.144 54.852 54.840 -0.220 0.000 0.856 522 L CB 0.067 42.109 42.059 -0.028 0.000 1.186 522 L HN 0.298 nan 8.230 nan 0.000 0.453 523 A N 3.871 126.603 122.820 -0.146 0.000 2.586 523 A HA 0.682 4.977 4.320 -0.042 0.000 0.291 523 A C 0.475 178.042 177.584 -0.029 0.000 1.062 523 A CA -0.132 51.796 52.037 -0.182 0.000 0.666 523 A CB 0.241 18.682 19.000 -0.932 0.000 1.281 523 A HN 0.905 nan 8.150 nan 0.000 0.421 524 A N 0.712 123.592 122.820 0.101 0.000 1.933 524 A HA -0.138 4.157 4.320 -0.042 0.000 0.218 524 A C 1.949 179.592 177.584 0.098 0.000 1.175 524 A CA 2.032 54.145 52.037 0.126 0.000 0.628 524 A CB -0.663 18.443 19.000 0.178 0.000 0.814 524 A HN 1.152 nan 8.150 nan 0.000 0.444 525 R N -0.665 119.853 120.500 0.030 0.000 2.200 525 R HA -0.082 4.233 4.340 -0.042 0.000 0.234 525 R C 0.472 176.777 176.300 0.008 0.000 1.127 525 R CA 1.674 57.783 56.100 0.015 0.000 0.989 525 R CB -0.478 29.775 30.300 -0.079 0.000 0.869 525 R HN 0.386 nan 8.270 nan 0.000 0.459 526 N N -0.090 118.610 118.700 0.000 0.000 2.203 526 N HA 0.112 4.827 4.740 -0.042 0.000 0.207 526 N C -0.585 175.119 175.510 0.323 0.000 1.130 526 N CA -0.048 53.017 53.050 0.026 0.000 0.861 526 N CB 0.543 39.027 38.487 -0.005 0.000 1.005 526 N HN 0.148 nan 8.380 nan 0.000 0.507 527 C N 0.920 120.387 119.300 0.278 0.000 2.365 527 C HA 0.594 5.029 4.460 -0.042 0.000 0.349 527 C C 0.554 175.650 174.990 0.176 0.000 1.191 527 C CA -0.851 58.297 59.018 0.215 0.000 2.114 527 C CB 0.728 28.540 27.740 0.121 0.000 2.367 527 C HN 0.181 nan 8.230 nan 0.000 0.530 528 L N 1.571 122.804 121.223 0.015 0.000 2.319 528 L HA 0.822 5.137 4.340 -0.042 0.000 0.267 528 L C -0.778 175.993 176.870 -0.165 0.000 1.011 528 L CA -0.575 54.172 54.840 -0.155 0.000 0.818 528 L CB 1.726 43.597 42.059 -0.313 0.000 1.316 528 L HN 0.364 nan 8.230 nan 0.000 0.432 529 V N 0.937 120.698 119.914 -0.255 0.000 2.588 529 V HA 0.376 4.471 4.120 -0.042 0.000 0.304 529 V C -0.502 175.386 176.094 -0.343 0.000 1.042 529 V CA -0.925 61.180 62.300 -0.325 0.000 0.877 529 V CB 1.784 33.257 31.823 -0.583 0.000 0.996 529 V HN 0.891 nan 8.190 nan 0.000 0.425 530 N N 2.487 121.029 118.700 -0.263 0.000 2.448 530 N HA 0.167 4.882 4.740 -0.042 0.000 0.274 530 N C 0.647 176.036 175.510 -0.201 0.000 1.239 530 N CA -0.326 52.590 53.050 -0.224 0.000 0.982 530 N CB 0.310 38.716 38.487 -0.136 0.000 1.199 530 N HN 0.659 nan 8.380 nan 0.000 0.576 531 D N -1.822 118.497 120.400 -0.134 0.000 2.350 531 D HA -0.143 4.472 4.640 -0.042 0.000 0.216 531 D C 0.881 177.156 176.300 -0.041 0.000 0.968 531 D CA 1.049 55.002 54.000 -0.079 0.000 0.894 531 D CB -0.173 40.608 40.800 -0.031 0.000 0.909 531 D HN 0.445 nan 8.370 nan 0.000 0.520 532 Q N -0.543 119.231 119.800 -0.043 0.000 2.360 532 Q HA 0.300 4.615 4.340 -0.042 0.000 0.202 532 Q C 1.484 177.483 176.000 -0.002 0.000 0.915 532 Q CA 0.727 56.524 55.803 -0.010 0.000 0.943 532 Q CB 0.115 28.852 28.738 -0.003 0.000 1.064 532 Q HN 0.438 nan 8.270 nan 0.000 0.511 533 G N -0.802 107.967 108.800 -0.052 0.000 2.159 533 G HA2 -0.248 3.687 3.960 -0.042 0.000 0.256 533 G HA3 -0.248 3.687 3.960 -0.042 0.000 0.256 533 G C -0.036 174.840 174.900 -0.040 0.000 0.977 533 G CA 0.274 45.352 45.100 -0.036 0.000 0.652 533 G HN 0.212 nan 8.290 nan 0.000 0.531 534 V N 1.078 120.959 119.914 -0.055 0.000 2.555 534 V HA 0.449 4.544 4.120 -0.042 0.000 0.286 534 V C 1.023 177.082 176.094 -0.058 0.000 1.044 534 V CA -0.451 61.831 62.300 -0.031 0.000 1.026 534 V CB 1.650 33.462 31.823 -0.018 0.000 0.981 534 V HN 0.264 nan 8.190 nan 0.000 0.480 535 V N 6.085 125.986 119.914 -0.021 0.000 2.481 535 V HA 0.492 4.587 4.120 -0.042 0.000 0.286 535 V C 0.161 176.256 176.094 0.002 0.000 1.042 535 V CA -0.644 61.645 62.300 -0.019 0.000 0.928 535 V CB 1.295 33.130 31.823 0.020 0.000 0.986 535 V HN 0.893 nan 8.190 nan 0.000 0.462 536 K N 2.780 123.175 120.400 -0.009 0.000 2.482 536 K HA 0.782 5.077 4.320 -0.042 0.000 0.257 536 K C -1.604 175.017 176.600 0.035 0.000 0.969 536 K CA -0.848 55.444 56.287 0.008 0.000 0.842 536 K CB 2.738 35.227 32.500 -0.019 0.000 1.359 536 K HN 0.353 nan 8.250 nan 0.000 0.441 537 V N 0.705 120.653 119.914 0.056 0.000 2.769 537 V HA 0.288 4.382 4.120 -0.042 0.000 0.312 537 V C -0.054 176.111 176.094 0.117 0.000 1.058 537 V CA -0.686 61.684 62.300 0.116 0.000 0.952 537 V CB 1.844 33.730 31.823 0.106 0.000 1.019 537 V HN 0.806 nan 8.190 nan 0.000 0.445 538 S N 1.296 117.110 115.700 0.190 0.000 2.545 538 S HA 0.201 4.645 4.470 -0.042 0.000 0.275 538 S C 0.393 175.041 174.600 0.080 0.000 1.299 538 S CA -0.476 57.810 58.200 0.142 0.000 1.048 538 S CB 0.606 63.943 63.200 0.228 0.000 0.938 538 S HN 0.919 nan 8.310 nan 0.000 0.496 539 D N 3.167 123.576 120.400 0.014 0.000 2.388 539 D HA 0.089 4.704 4.640 -0.042 0.000 0.221 539 D C -0.142 176.093 176.300 -0.108 0.000 1.133 539 D CA -0.354 53.589 54.000 -0.095 0.000 0.831 539 D CB -0.406 40.302 40.800 -0.152 0.000 0.962 539 D HN 0.363 nan 8.370 nan 0.000 0.502 540 F N 1.546 121.405 119.950 -0.152 0.000 2.410 540 F HA 0.463 4.971 4.527 -0.032 0.000 0.348 540 F C 1.509 177.223 175.800 -0.142 0.000 1.106 540 F CA 0.690 58.601 58.000 -0.148 0.000 1.163 540 F CB 1.096 40.038 39.000 -0.098 0.000 1.129 540 F HN 0.199 nan 8.300 nan 0.000 0.516 541 G N 5.448 113.920 108.800 -0.546 0.000 2.160 541 G HA2 -0.256 3.679 3.960 -0.042 0.000 0.244 541 G HA3 -0.256 3.679 3.960 -0.042 0.000 0.244 541 G C -0.189 174.578 174.900 -0.221 0.000 1.022 541 G CA 0.113 45.016 45.100 -0.329 0.000 0.741 541 G HN 0.728 nan 8.290 nan 0.000 0.508 542 L N 0.185 121.275 121.223 -0.223 0.000 2.475 542 L HA 0.600 4.915 4.340 -0.042 0.000 0.253 542 L C 0.849 177.707 176.870 -0.020 0.000 1.198 542 L CA -0.368 54.395 54.840 -0.128 0.000 0.814 542 L CB 1.091 43.083 42.059 -0.111 0.000 1.134 542 L HN 0.181 nan 8.230 nan 0.000 0.478 543 S N 0.177 115.899 115.700 0.036 0.000 2.503 543 S HA 0.617 5.062 4.470 -0.042 0.000 0.301 543 S C -0.493 174.123 174.600 0.027 0.000 1.087 543 S CA -0.763 57.434 58.200 -0.004 0.000 1.042 543 S CB 2.312 65.446 63.200 -0.110 0.000 1.043 543 S HN 0.463 nan 8.310 nan 0.000 0.489 560 P HA 0.302 nan 4.420 nan 0.000 0.264 560 P C 1.106 178.582 177.300 0.293 0.000 1.236 560 P CA 0.335 63.571 63.100 0.226 0.000 0.811 560 P CB 1.426 33.245 31.700 0.198 0.000 0.840 561 V N 4.690 124.727 119.914 0.205 0.000 2.332 561 V HA -0.256 3.839 4.120 -0.042 0.000 0.248 561 V C 2.484 178.631 176.094 0.089 0.000 1.055 561 V CA 1.895 64.247 62.300 0.087 0.000 1.038 561 V CB -0.850 30.985 31.823 0.021 0.000 0.651 561 V HN 0.529 nan 8.190 nan 0.000 0.450 562 R N -1.553 119.081 120.500 0.224 0.000 2.276 562 R HA -0.044 4.271 4.340 -0.042 0.000 0.203 562 R C 1.593 177.863 176.300 -0.049 0.000 1.017 562 R CA 0.863 56.968 56.100 0.007 0.000 1.010 562 R CB -0.052 30.111 30.300 -0.229 0.000 0.900 562 R HN 0.564 nan 8.270 nan 0.000 0.469 563 W N 0.294 121.713 121.300 0.198 0.000 2.991 563 W HA 0.328 4.961 4.660 -0.045 0.000 0.391 563 W C -0.304 176.371 176.519 0.259 0.000 1.054 563 W CA -0.350 57.167 57.345 0.287 0.000 1.856 563 W CB 0.713 30.321 29.460 0.246 0.000 1.132 563 W HN -0.146 nan 8.180 nan 0.000 0.601 564 S N 2.027 117.838 115.700 0.185 0.000 2.475 564 S HA 0.395 4.840 4.470 -0.042 0.000 0.298 564 S C -2.067 172.044 174.600 -0.816 0.000 1.119 564 S CA -1.069 57.041 58.200 -0.151 0.000 1.085 564 S CB 2.023 65.154 63.200 -0.115 0.000 1.028 564 S HN -0.169 nan 8.310 nan 0.000 0.489 565 P HA 0.252 nan 4.420 nan 0.000 0.274 565 P C -2.311 174.432 177.300 -0.927 0.000 1.246 565 P CA -1.497 60.594 63.100 -1.683 0.000 0.795 565 P CB -0.039 31.131 31.700 -0.883 0.000 1.006 566 P HA -0.181 nan 4.420 nan 0.000 0.216 566 P C 1.522 178.575 177.300 -0.411 0.000 1.150 566 P CA 1.636 64.444 63.100 -0.487 0.000 0.837 566 P CB -0.186 31.319 31.700 -0.325 0.000 0.786 567 E N -0.250 119.777 120.200 -0.288 0.000 2.208 567 E HA -0.079 4.246 4.350 -0.042 0.000 0.193 567 E C 1.784 178.245 176.600 -0.231 0.000 0.988 567 E CA 1.070 57.411 56.400 -0.098 0.000 0.828 567 E CB -1.250 28.485 29.700 0.059 0.000 0.763 567 E HN 0.092 nan 8.360 nan 0.000 0.478 568 V N 1.930 121.608 119.914 -0.393 0.000 2.255 568 V HA -0.215 3.880 4.120 -0.042 0.000 0.243 568 V C 2.755 178.589 176.094 -0.435 0.000 1.038 568 V CA 1.483 63.452 62.300 -0.552 0.000 1.008 568 V CB -0.594 30.826 31.823 -0.670 0.000 0.645 568 V HN 0.166 nan 8.190 nan 0.000 0.449 569 L N -0.913 120.071 121.223 -0.399 0.000 2.051 569 L HA -0.294 4.021 4.340 -0.042 0.000 0.214 569 L C 2.435 179.089 176.870 -0.360 0.000 1.076 569 L CA 2.030 56.673 54.840 -0.329 0.000 0.758 569 L CB -0.480 41.379 42.059 -0.332 0.000 0.890 569 L HN 0.346 nan 8.230 nan 0.000 0.433 570 M N -2.770 116.503 119.600 -0.546 0.000 2.534 570 M HA -0.002 4.453 4.480 -0.042 0.000 0.263 570 M C 0.886 176.763 176.300 -0.705 0.000 1.152 570 M CA 1.022 55.865 55.300 -0.761 0.000 1.145 570 M CB 0.417 32.290 32.600 -1.211 0.000 1.333 570 M HN 0.133 nan 8.290 nan 0.000 0.477 571 Y N -1.504 118.711 120.300 -0.141 0.000 2.610 571 Y HA 0.356 4.877 4.550 -0.049 0.000 0.254 571 Y C 0.936 176.771 175.900 -0.109 0.000 1.110 571 Y CA -0.828 57.208 58.100 -0.107 0.000 1.238 571 Y CB 0.044 38.446 38.460 -0.097 0.000 1.322 571 Y HN 0.017 nan 8.280 nan 0.000 0.547 572 S N 0.780 116.423 115.700 -0.096 0.000 3.581 572 S HA -0.262 4.183 4.470 -0.042 0.000 0.354 572 S C 0.364 174.884 174.600 -0.133 0.000 1.059 572 S CA 0.964 59.071 58.200 -0.156 0.000 1.060 572 S CB -1.118 62.154 63.200 0.120 0.000 0.908 572 S HN 0.426 nan 8.310 nan 0.000 0.475 573 K N 1.544 121.841 120.400 -0.171 0.000 2.142 573 K HA 0.446 4.741 4.320 -0.042 0.000 0.250 573 K C -0.534 175.983 176.600 -0.139 0.000 1.148 573 K CA -0.111 56.141 56.287 -0.059 0.000 1.040 573 K CB -0.372 32.138 32.500 0.017 0.000 1.569 573 K HN 0.172 nan 8.250 nan 0.000 0.361 574 F N 1.788 121.766 119.950 0.046 0.000 2.412 574 F HA 0.337 4.837 4.527 -0.046 0.000 0.348 574 F C 1.066 176.902 175.800 0.059 0.000 1.102 574 F CA 0.274 58.308 58.000 0.056 0.000 1.196 574 F CB 1.271 40.303 39.000 0.054 0.000 1.144 574 F HN 0.581 nan 8.300 nan 0.000 0.541 575 S N -0.086 115.766 115.700 0.253 0.000 2.727 575 S HA 0.305 4.750 4.470 -0.042 0.000 0.278 575 S C 0.376 175.098 174.600 0.204 0.000 1.186 575 S CA -0.476 57.832 58.200 0.181 0.000 0.836 575 S CB 0.971 64.241 63.200 0.117 0.000 1.186 575 S HN 0.321 nan 8.310 nan 0.000 0.499 576 S N 1.240 117.043 115.700 0.171 0.000 2.387 576 S HA -0.105 4.339 4.470 -0.042 0.000 0.230 576 S C 1.605 176.326 174.600 0.201 0.000 1.035 576 S CA 1.412 59.739 58.200 0.211 0.000 1.014 576 S CB -0.462 62.835 63.200 0.161 0.000 0.836 576 S HN 0.609 nan 8.310 nan 0.000 0.466 577 K N 1.643 122.129 120.400 0.144 0.000 2.283 577 K HA 0.052 4.347 4.320 -0.042 0.000 0.202 577 K C 2.321 179.045 176.600 0.208 0.000 1.048 577 K CA 1.144 57.510 56.287 0.130 0.000 0.948 577 K CB -0.664 31.898 32.500 0.103 0.000 0.742 577 K HN 0.593 nan 8.250 nan 0.000 0.458 578 S N 0.690 116.522 115.700 0.221 0.000 2.425 578 S HA -0.051 4.394 4.470 -0.042 0.000 0.225 578 S C 1.458 176.281 174.600 0.372 0.000 1.024 578 S CA 0.619 58.968 58.200 0.248 0.000 0.951 578 S CB -0.011 63.278 63.200 0.149 0.000 0.796 578 S HN 0.075 nan 8.310 nan 0.000 0.498 579 D N 1.789 122.427 120.400 0.396 0.000 2.178 579 D HA 0.055 4.670 4.640 -0.042 0.000 0.202 579 D C 1.893 178.531 176.300 0.563 0.000 0.974 579 D CA 0.533 54.835 54.000 0.502 0.000 0.841 579 D CB -0.218 40.909 40.800 0.545 0.000 0.953 579 D HN 0.290 nan 8.370 nan 0.000 0.478 580 I N 0.430 121.183 120.570 0.306 0.000 2.226 580 I HA -0.239 3.906 4.170 -0.042 0.000 0.245 580 I C 2.340 178.633 176.117 0.294 0.000 1.100 580 I CA 0.827 62.134 61.300 0.013 0.000 1.374 580 I CB -0.920 36.976 38.000 -0.175 0.000 1.057 580 I HN 0.292 nan 8.210 nan 0.000 0.413 581 W N 2.275 123.709 121.300 0.223 0.000 2.355 581 W HA -0.209 4.425 4.660 -0.044 0.000 0.309 581 W C 2.514 179.294 176.519 0.436 0.000 1.206 581 W CA 2.265 59.812 57.345 0.338 0.000 1.284 581 W CB -0.336 29.283 29.460 0.266 0.000 1.145 581 W HN 0.139 nan 8.180 nan 0.000 0.502 582 A N 0.079 123.352 122.820 0.755 0.000 1.930 582 A HA -0.217 4.078 4.320 -0.042 0.000 0.217 582 A C 1.917 179.864 177.584 0.606 0.000 1.175 582 A CA 1.520 53.984 52.037 0.712 0.000 0.627 582 A CB -1.578 17.789 19.000 0.612 0.000 0.815 582 A HN 0.347 nan 8.150 nan 0.000 0.443 583 F N 1.360 121.567 119.950 0.428 0.000 2.161 583 F HA -0.059 4.443 4.527 -0.042 0.000 0.300 583 F C 2.253 178.211 175.800 0.264 0.000 1.089 583 F CA 1.372 59.589 58.000 0.361 0.000 1.282 583 F CB -0.682 38.600 39.000 0.471 0.000 1.010 583 F HN 0.203 nan 8.300 nan 0.000 0.485 584 G N 0.128 109.013 108.800 0.142 0.000 2.446 584 G HA2 -0.256 3.679 3.960 -0.042 0.000 0.217 584 G HA3 -0.256 3.679 3.960 -0.042 0.000 0.217 584 G C 1.736 176.816 174.900 0.299 0.000 1.168 584 G CA 1.439 46.487 45.100 -0.086 0.000 0.771 584 G HN 0.344 nan 8.290 nan 0.000 0.551 585 V N 0.881 121.092 119.914 0.495 0.000 2.343 585 V HA -0.148 3.947 4.120 -0.042 0.000 0.247 585 V C 2.679 178.991 176.094 0.363 0.000 1.051 585 V CA 1.625 64.119 62.300 0.323 0.000 1.036 585 V CB -0.592 31.213 31.823 -0.031 0.000 0.654 585 V HN 0.354 nan 8.190 nan 0.000 0.451 586 L N -0.265 121.167 121.223 0.348 0.000 2.042 586 L HA -0.177 4.138 4.340 -0.042 0.000 0.210 586 L C 2.313 179.241 176.870 0.095 0.000 1.076 586 L CA 2.014 57.012 54.840 0.263 0.000 0.749 586 L CB -0.606 41.554 42.059 0.168 0.000 0.893 586 L HN 0.230 nan 8.230 nan 0.000 0.432 587 M N -2.220 117.317 119.600 -0.105 0.000 2.106 587 M HA -0.289 4.166 4.480 -0.042 0.000 0.259 587 M C 2.201 178.628 176.300 0.212 0.000 1.068 587 M CA 2.469 57.750 55.300 -0.032 0.000 1.100 587 M CB -0.785 31.700 32.600 -0.193 0.000 1.351 587 M HN 0.528 nan 8.290 nan 0.000 0.404 588 W N 1.551 122.914 121.300 0.105 0.000 2.358 588 W HA -0.175 4.459 4.660 -0.043 0.000 0.303 588 W C 2.077 178.672 176.519 0.126 0.000 1.208 588 W CA 1.676 59.117 57.345 0.160 0.000 1.274 588 W CB -0.075 29.501 29.460 0.192 0.000 1.138 588 W HN 0.193 nan 8.180 nan 0.000 0.515 589 E N 0.095 120.524 120.200 0.383 0.000 2.077 589 E HA -0.256 4.069 4.350 -0.042 0.000 0.193 589 E C 2.122 178.730 176.600 0.012 0.000 0.989 589 E CA 1.836 58.376 56.400 0.233 0.000 0.800 589 E CB -0.486 29.431 29.700 0.361 0.000 0.746 589 E HN 0.378 nan 8.360 nan 0.000 0.452 590 I N 0.066 120.644 120.570 0.012 0.000 2.179 590 I HA -0.284 3.861 4.170 -0.042 0.000 0.242 590 I C 1.993 177.938 176.117 -0.287 0.000 1.088 590 I CA 1.263 62.476 61.300 -0.144 0.000 1.357 590 I CB -0.249 37.666 38.000 -0.141 0.000 1.051 590 I HN 0.120 nan 8.210 nan 0.000 0.409 591 Y N 0.301 120.469 120.300 -0.219 0.000 2.497 591 Y HA -0.106 4.418 4.550 -0.043 0.000 0.292 591 Y C 2.468 178.177 175.900 -0.319 0.000 1.137 591 Y CA 0.895 58.845 58.100 -0.249 0.000 1.285 591 Y CB -0.101 38.235 38.460 -0.207 0.000 0.991 591 Y HN 0.061 nan 8.280 nan 0.000 0.556 592 S N -0.370 115.123 115.700 -0.345 0.000 2.577 592 S HA 0.152 4.596 4.470 -0.042 0.000 0.219 592 S C 0.636 175.090 174.600 -0.244 0.000 0.962 592 S CA -0.085 57.851 58.200 -0.441 0.000 0.921 592 S CB -0.308 62.322 63.200 -0.951 0.000 0.789 592 S HN 0.412 nan 8.310 nan 0.000 0.497 593 L N 0.690 121.797 121.223 -0.193 0.000 3.678 593 L HA -0.279 4.036 4.340 -0.042 0.000 0.425 593 L C 0.973 177.813 176.870 -0.050 0.000 1.240 593 L CA 0.189 54.961 54.840 -0.114 0.000 0.876 593 L CB -2.349 39.674 42.059 -0.060 0.000 1.766 593 L HN 0.511 nan 8.230 nan 0.000 0.917 594 G N -1.225 107.556 108.800 -0.031 0.000 2.131 594 G HA2 -0.248 3.687 3.960 -0.042 0.000 0.223 594 G HA3 -0.248 3.687 3.960 -0.042 0.000 0.223 594 G C 0.302 175.259 174.900 0.095 0.000 0.990 594 G CA 0.331 45.468 45.100 0.062 0.000 0.671 594 G HN 0.462 nan 8.290 nan 0.000 0.521 595 K N -0.684 119.744 120.400 0.047 0.000 2.180 595 K HA 0.509 4.804 4.320 -0.042 0.000 0.251 595 K C 0.737 177.526 176.600 0.315 0.000 1.014 595 K CA -0.435 55.930 56.287 0.130 0.000 0.913 595 K CB 0.463 33.001 32.500 0.062 0.000 1.008 595 K HN 0.230 nan 8.250 nan 0.000 0.490 596 M N 3.929 123.695 119.600 0.276 0.000 2.162 596 M HA 0.173 4.628 4.480 -0.042 0.000 0.356 596 M C -2.293 174.099 176.300 0.155 0.000 1.303 596 M CA -1.690 53.757 55.300 0.246 0.000 1.116 596 M CB 0.728 33.431 32.600 0.172 0.000 1.632 596 M HN 0.241 nan 8.290 nan 0.000 0.469 597 P HA 0.076 nan 4.420 nan 0.000 0.271 597 P C -1.183 175.815 177.300 -0.503 0.000 1.216 597 P CA 0.348 62.934 63.100 -0.856 0.000 0.776 597 P CB -0.038 30.953 31.700 -1.182 0.000 0.881 598 Y N -0.997 119.057 120.300 -0.411 0.000 3.689 598 Y HA -0.252 4.272 4.550 -0.044 0.000 0.221 598 Y C 1.766 177.597 175.900 -0.116 0.000 1.247 598 Y CA 1.044 59.034 58.100 -0.183 0.000 1.671 598 Y CB -2.886 35.518 38.460 -0.093 0.000 1.521 598 Y HN 0.485 nan 8.280 nan 0.000 0.632 599 E N 1.103 121.283 120.200 -0.033 0.000 2.147 599 E HA -0.334 3.991 4.350 -0.042 0.000 0.199 599 E C 2.279 178.816 176.600 -0.105 0.000 1.005 599 E CA 1.681 58.069 56.400 -0.021 0.000 0.810 599 E CB -0.106 29.596 29.700 0.004 0.000 0.736 599 E HN 0.670 nan 8.360 nan 0.000 0.460 600 R N -0.780 119.555 120.500 -0.275 0.000 2.170 600 R HA -0.106 4.209 4.340 -0.042 0.000 0.242 600 R C -0.199 175.761 176.300 -0.566 0.000 1.145 600 R CA 0.780 56.558 56.100 -0.536 0.000 0.984 600 R CB -0.013 29.715 30.300 -0.953 0.000 0.869 600 R HN 0.023 nan 8.270 nan 0.000 0.455 601 F N -0.564 119.354 119.950 -0.053 0.000 2.522 601 F HA 0.200 4.702 4.527 -0.042 0.000 0.324 601 F C 0.600 176.379 175.800 -0.035 0.000 1.077 601 F CA -1.117 56.839 58.000 -0.073 0.000 0.944 601 F CB 1.408 40.322 39.000 -0.143 0.000 1.175 601 F HN -0.147 nan 8.300 nan 0.000 0.468 602 T N -1.217 113.455 114.554 0.197 0.000 2.856 602 T HA 0.072 4.397 4.350 -0.042 0.000 0.306 602 T C 1.103 175.847 174.700 0.074 0.000 1.062 602 T CA -0.563 61.601 62.100 0.107 0.000 1.083 602 T CB 0.492 69.405 68.868 0.075 0.000 0.984 602 T HN 0.481 nan 8.240 nan 0.000 0.542 603 N N 1.209 119.938 118.700 0.049 0.000 2.049 603 N HA -0.197 4.518 4.740 -0.042 0.000 0.198 603 N C 2.186 177.673 175.510 -0.038 0.000 1.030 603 N CA 1.869 54.925 53.050 0.011 0.000 0.870 603 N CB -1.058 37.447 38.487 0.031 0.000 1.045 603 N HN 0.808 nan 8.380 nan 0.000 0.434 604 S N 0.675 116.361 115.700 -0.023 0.000 2.359 604 S HA -0.152 4.293 4.470 -0.042 0.000 0.224 604 S C 1.642 176.196 174.600 -0.076 0.000 1.035 604 S CA 1.425 59.596 58.200 -0.048 0.000 1.018 604 S CB -0.215 62.970 63.200 -0.025 0.000 0.876 604 S HN 0.404 nan 8.310 nan 0.000 0.448 605 E N 0.069 120.241 120.200 -0.047 0.000 2.150 605 E HA -0.054 4.271 4.350 -0.042 0.000 0.193 605 E C 2.205 178.650 176.600 -0.259 0.000 0.985 605 E CA 1.463 57.814 56.400 -0.081 0.000 0.814 605 E CB -0.371 29.338 29.700 0.016 0.000 0.752 605 E HN 0.552 nan 8.360 nan 0.000 0.466 606 T N 1.136 115.542 114.554 -0.247 0.000 2.643 606 T HA -0.207 4.118 4.350 -0.042 0.000 0.264 606 T C 2.108 176.577 174.700 -0.384 0.000 1.045 606 T CA 1.412 63.270 62.100 -0.405 0.000 1.155 606 T CB -0.401 68.259 68.868 -0.346 0.000 0.863 606 T HN 0.287 nan 8.240 nan 0.000 0.420 607 A N 1.918 124.576 122.820 -0.270 0.000 1.892 607 A HA -0.214 4.081 4.320 -0.042 0.000 0.218 607 A C 2.299 179.735 177.584 -0.248 0.000 1.188 607 A CA 1.669 53.554 52.037 -0.253 0.000 0.631 607 A CB -0.565 18.320 19.000 -0.192 0.000 0.822 607 A HN 0.423 nan 8.150 nan 0.000 0.447 608 E N -0.380 119.688 120.200 -0.220 0.000 2.023 608 E HA -0.215 4.110 4.350 -0.042 0.000 0.196 608 E C 1.924 178.352 176.600 -0.286 0.000 1.003 608 E CA 1.596 57.854 56.400 -0.237 0.000 0.809 608 E CB -0.674 28.889 29.700 -0.229 0.000 0.755 608 E HN 0.800 nan 8.360 nan 0.000 0.449 609 H N -0.060 118.770 119.070 -0.399 0.000 2.423 609 H HA 0.007 4.537 4.556 -0.043 0.000 0.297 609 H C 2.378 177.535 175.328 -0.284 0.000 1.075 609 H CA 0.679 56.496 56.048 -0.384 0.000 1.342 609 H CB 0.070 29.460 29.762 -0.619 0.000 1.395 609 H HN 0.122 nan 8.280 nan 0.000 0.530 610 I N 0.637 121.078 120.570 -0.215 0.000 2.252 610 I HA -0.213 3.932 4.170 -0.042 0.000 0.245 610 I C 2.737 178.782 176.117 -0.120 0.000 1.102 610 I CA 0.828 62.021 61.300 -0.179 0.000 1.385 610 I CB -0.114 37.718 38.000 -0.279 0.000 1.064 610 I HN 0.158 nan 8.210 nan 0.000 0.414 611 A N -0.368 122.350 122.820 -0.169 0.000 1.972 611 A HA -0.214 4.081 4.320 -0.042 0.000 0.219 611 A C 2.121 179.649 177.584 -0.094 0.000 1.169 611 A CA 1.241 53.194 52.037 -0.139 0.000 0.635 611 A CB -0.365 18.532 19.000 -0.171 0.000 0.810 611 A HN 0.385 nan 8.150 nan 0.000 0.446 612 Q N -1.334 118.397 119.800 -0.116 0.000 2.515 612 Q HA 0.092 4.407 4.340 -0.042 0.000 0.212 612 Q C 1.121 177.104 176.000 -0.027 0.000 0.970 612 Q CA 0.863 56.612 55.803 -0.089 0.000 0.941 612 Q CB -0.028 28.617 28.738 -0.155 0.000 0.998 612 Q HN 1.022 nan 8.270 nan 0.000 0.518 613 G N 1.059 109.856 108.800 -0.005 0.000 2.131 613 G HA2 -0.239 3.696 3.960 -0.042 0.000 0.201 613 G HA3 -0.239 3.696 3.960 -0.042 0.000 0.201 613 G C -0.213 174.729 174.900 0.070 0.000 1.000 613 G CA 0.108 45.236 45.100 0.047 0.000 0.680 613 G HN 0.319 nan 8.290 nan 0.000 0.514 614 L N 1.411 122.668 121.223 0.055 0.000 2.499 614 L HA 0.646 4.961 4.340 -0.042 0.000 0.273 614 L C 0.376 177.294 176.870 0.081 0.000 1.195 614 L CA -0.085 54.811 54.840 0.093 0.000 0.882 614 L CB 0.308 42.410 42.059 0.070 0.000 1.133 614 L HN 0.223 nan 8.230 nan 0.000 0.483 615 R N 4.949 125.516 120.500 0.111 0.000 2.740 615 R HA 0.471 4.786 4.340 -0.042 0.000 0.282 615 R C -0.984 175.323 176.300 0.013 0.000 0.969 615 R CA -1.100 54.999 56.100 -0.002 0.000 0.918 615 R CB 1.215 31.556 30.300 0.068 0.000 1.175 615 R HN 0.698 nan 8.270 nan 0.000 0.464 616 L N 2.582 123.576 121.223 -0.380 0.000 2.559 616 L HA 0.012 4.327 4.340 -0.042 0.000 0.274 616 L C 0.364 177.406 176.870 0.286 0.000 1.205 616 L CA 0.124 54.704 54.840 -0.433 0.000 0.907 616 L CB -0.271 41.013 42.059 -1.292 0.000 1.153 616 L HN 0.407 nan 8.230 nan 0.000 0.490 617 Y N 4.304 124.719 120.300 0.192 0.000 2.578 617 Y HA 0.003 4.527 4.550 -0.042 0.000 0.339 617 Y C 0.913 176.961 175.900 0.246 0.000 1.231 617 Y CA -0.298 57.929 58.100 0.211 0.000 1.461 617 Y CB 0.342 38.883 38.460 0.135 0.000 1.323 617 Y HN 0.498 nan 8.280 nan 0.000 0.590 618 R N 6.960 126.993 120.500 -0.778 0.000 2.480 618 R HA 0.104 4.419 4.340 -0.042 0.000 0.303 618 R C -2.491 173.624 176.300 -0.308 0.000 0.985 618 R CA -1.161 54.421 56.100 -0.864 0.000 1.051 618 R CB -0.077 29.413 30.300 -1.350 0.000 0.935 618 R HN 0.426 nan 8.270 nan 0.000 0.410 619 P HA -0.091 nan 4.420 nan 0.000 0.267 619 P C 0.169 177.438 177.300 -0.052 0.000 1.200 619 P CA 0.056 63.080 63.100 -0.127 0.000 0.772 619 P CB 0.491 32.029 31.700 -0.269 0.000 0.855 620 H N 2.712 121.736 119.070 -0.077 0.000 2.297 620 H HA -0.183 4.348 4.556 -0.042 0.000 0.289 620 H C 1.091 176.398 175.328 -0.035 0.000 1.105 620 H CA 1.860 57.880 56.048 -0.045 0.000 1.219 620 H CB -0.011 29.735 29.762 -0.026 0.000 1.351 620 H HN 0.298 nan 8.280 nan 0.000 0.481 621 L N 0.642 121.820 121.223 -0.076 0.000 2.554 621 L HA 0.164 4.479 4.340 -0.042 0.000 0.226 621 L C 1.151 178.071 176.870 0.084 0.000 1.137 621 L CA 0.093 54.892 54.840 -0.068 0.000 0.863 621 L CB 0.059 42.126 42.059 0.012 0.000 0.985 621 L HN 0.186 nan 8.230 nan 0.000 0.451 622 A N 0.697 123.521 122.820 0.007 0.000 2.309 622 A HA 0.406 4.701 4.320 -0.042 0.000 0.290 622 A C 0.755 178.239 177.584 -0.167 0.000 1.206 622 A CA -0.371 51.551 52.037 -0.191 0.000 0.850 622 A CB 0.272 19.062 19.000 -0.351 0.000 1.118 622 A HN 0.310 nan 8.150 nan 0.000 0.523 623 S N 2.332 117.951 115.700 -0.136 0.000 2.587 623 S HA 0.085 4.530 4.470 -0.042 0.000 0.260 623 S C 0.762 175.301 174.600 -0.101 0.000 1.353 623 S CA -0.031 58.106 58.200 -0.104 0.000 0.995 623 S CB 0.501 63.660 63.200 -0.068 0.000 0.912 623 S HN 0.660 nan 8.310 nan 0.000 0.568 624 E N 1.304 121.456 120.200 -0.079 0.000 2.085 624 E HA -0.123 4.202 4.350 -0.042 0.000 0.194 624 E C 1.900 178.480 176.600 -0.034 0.000 0.994 624 E CA 1.335 57.707 56.400 -0.048 0.000 0.801 624 E CB -0.394 29.274 29.700 -0.053 0.000 0.743 624 E HN 0.699 nan 8.360 nan 0.000 0.453 625 K N 0.321 120.689 120.400 -0.053 0.000 2.032 625 K HA -0.114 4.181 4.320 -0.042 0.000 0.209 625 K C 2.230 178.778 176.600 -0.086 0.000 1.048 625 K CA 1.369 57.621 56.287 -0.058 0.000 0.927 625 K CB -0.186 32.287 32.500 -0.045 0.000 0.712 625 K HN -0.029 nan 8.250 nan 0.000 0.441 626 V N 0.460 120.299 119.914 -0.124 0.000 2.343 626 V HA -0.259 3.836 4.120 -0.042 0.000 0.247 626 V C 2.044 178.010 176.094 -0.213 0.000 1.051 626 V CA 1.654 63.823 62.300 -0.219 0.000 1.036 626 V CB -0.569 30.998 31.823 -0.426 0.000 0.654 626 V HN 0.288 nan 8.190 nan 0.000 0.451 627 Y N 1.504 121.636 120.300 -0.280 0.000 2.181 627 Y HA -0.258 4.268 4.550 -0.040 0.000 0.288 627 Y C 2.680 178.463 175.900 -0.195 0.000 1.146 627 Y CA 2.080 60.042 58.100 -0.230 0.000 1.164 627 Y CB -0.750 37.594 38.460 -0.193 0.000 0.982 627 Y HN 0.216 nan 8.280 nan 0.000 0.515 628 T N 1.075 115.508 114.554 -0.201 0.000 2.737 628 T HA -0.231 4.094 4.350 -0.042 0.000 0.269 628 T C 1.979 176.526 174.700 -0.255 0.000 1.040 628 T CA 2.047 64.007 62.100 -0.233 0.000 1.142 628 T CB -0.427 68.367 68.868 -0.124 0.000 0.861 628 T HN 0.354 nan 8.240 nan 0.000 0.456 629 I N 1.457 121.887 120.570 -0.234 0.000 2.193 629 I HA -0.182 3.963 4.170 -0.042 0.000 0.240 629 I C 2.643 178.545 176.117 -0.358 0.000 1.084 629 I CA 1.406 62.579 61.300 -0.211 0.000 1.365 629 I CB -0.447 37.482 38.000 -0.120 0.000 1.064 629 I HN 0.351 nan 8.210 nan 0.000 0.410 630 M N -0.484 118.825 119.600 -0.484 0.000 2.117 630 M HA -0.262 4.193 4.480 -0.042 0.000 0.262 630 M C 2.490 177.928 176.300 -1.437 0.000 1.065 630 M CA 2.030 56.846 55.300 -0.806 0.000 1.114 630 M CB -1.177 31.040 32.600 -0.639 0.000 1.361 630 M HN 0.118 nan 8.290 nan 0.000 0.408 631 Y N 2.539 122.030 120.300 -1.348 0.000 2.224 631 Y HA -0.230 4.297 4.550 -0.039 0.000 0.289 631 Y C 2.949 178.333 175.900 -0.860 0.000 1.146 631 Y CA 2.250 59.627 58.100 -1.205 0.000 1.182 631 Y CB -0.249 37.637 38.460 -0.956 0.000 0.983 631 Y HN 0.604 nan 8.280 nan 0.000 0.524 632 S N -1.824 113.586 115.700 -0.483 0.000 2.419 632 S HA -0.238 4.207 4.470 -0.042 0.000 0.235 632 S C 1.935 176.357 174.600 -0.296 0.000 1.019 632 S CA 1.309 59.335 58.200 -0.290 0.000 0.982 632 S CB -1.428 61.713 63.200 -0.099 0.000 0.789 632 S HN 0.521 nan 8.310 nan 0.000 0.490 633 C N 0.189 119.151 119.300 -0.562 0.000 2.437 633 C HA 0.140 4.575 4.460 -0.042 0.000 0.283 633 C C 1.217 175.980 174.990 -0.379 0.000 1.424 633 C CA -0.389 58.350 59.018 -0.465 0.000 1.782 633 C CB -1.570 25.809 27.740 -0.602 0.000 1.833 633 C HN 0.763 nan 8.230 nan 0.000 0.532 634 W N -0.276 120.656 121.300 -0.612 0.000 2.926 634 W HA 0.318 4.950 4.660 -0.048 0.000 0.419 634 W C 0.391 176.655 176.519 -0.425 0.000 0.993 634 W CA -1.243 55.523 57.345 -0.966 0.000 2.025 634 W CB -1.688 26.930 29.460 -1.403 0.000 1.152 634 W HN 0.441 nan 8.180 nan 0.000 0.659 635 H N 0.876 119.949 119.070 0.005 0.000 3.034 635 H HA -0.031 4.498 4.556 -0.044 0.000 0.324 635 H C 1.620 177.079 175.328 0.218 0.000 1.015 635 H CA 1.018 57.113 56.048 0.078 0.000 1.429 635 H CB 1.456 31.248 29.762 0.051 0.000 1.429 635 H HN -0.081 nan 8.280 nan 0.000 0.585 636 E N 2.838 123.221 120.200 0.305 0.000 2.065 636 E HA -0.193 4.132 4.350 -0.042 0.000 0.201 636 E C -0.151 176.567 176.600 0.197 0.000 1.016 636 E CA 1.486 58.032 56.400 0.245 0.000 0.818 636 E CB 0.144 29.941 29.700 0.162 0.000 0.749 636 E HN 0.479 nan 8.360 nan 0.000 0.453 637 K N -0.233 120.271 120.400 0.172 0.000 2.316 637 K HA 0.282 4.577 4.320 -0.042 0.000 0.289 637 K C 0.674 177.343 176.600 0.115 0.000 1.070 637 K CA 0.219 56.570 56.287 0.107 0.000 0.928 637 K CB 1.338 33.871 32.500 0.055 0.000 1.039 637 K HN 0.203 nan 8.250 nan 0.000 0.480 638 A N 3.846 126.727 122.820 0.102 0.000 1.940 638 A HA -0.227 4.068 4.320 -0.042 0.000 0.219 638 A C 1.530 179.150 177.584 0.061 0.000 1.176 638 A CA 2.021 54.121 52.037 0.106 0.000 0.631 638 A CB -0.369 18.679 19.000 0.081 0.000 0.814 638 A HN 0.947 nan 8.150 nan 0.000 0.446 639 D N -0.441 119.974 120.400 0.025 0.000 2.350 639 D HA -0.141 4.473 4.640 -0.042 0.000 0.216 639 D C 1.111 177.383 176.300 -0.047 0.000 0.968 639 D CA 1.101 55.098 54.000 -0.006 0.000 0.894 639 D CB -0.404 40.389 40.800 -0.012 0.000 0.909 639 D HN 0.674 nan 8.370 nan 0.000 0.520 640 E N 0.158 120.310 120.200 -0.080 0.000 2.479 640 E HA 0.081 4.406 4.350 -0.042 0.000 0.193 640 E C 0.276 176.739 176.600 -0.229 0.000 1.049 640 E CA -0.200 56.054 56.400 -0.244 0.000 0.870 640 E CB 0.416 29.845 29.700 -0.452 0.000 0.944 640 E HN 0.259 nan 8.360 nan 0.000 0.492 641 R N 2.182 122.673 120.500 -0.014 0.000 2.490 641 R HA 0.186 4.501 4.340 -0.042 0.000 0.278 641 R C -2.185 174.099 176.300 -0.027 0.000 1.069 641 R CA -1.648 54.488 56.100 0.059 0.000 1.080 641 R CB 0.016 30.371 30.300 0.091 0.000 1.030 641 R HN -0.034 nan 8.270 nan 0.000 0.491 642 P HA -0.006 nan 4.420 nan 0.000 0.273 642 P C -0.382 176.831 177.300 -0.145 0.000 1.250 642 P CA -0.273 62.775 63.100 -0.087 0.000 0.793 642 P CB 0.532 32.176 31.700 -0.093 0.000 1.011 643 T N -2.498 111.985 114.554 -0.118 0.000 2.847 643 T HA 0.272 4.596 4.350 -0.042 0.000 0.279 643 T C 1.084 175.669 174.700 -0.193 0.000 0.984 643 T CA -0.325 61.701 62.100 -0.123 0.000 0.988 643 T CB -0.002 68.854 68.868 -0.019 0.000 1.040 643 T HN 0.096 nan 8.240 nan 0.000 0.528 644 F N 0.229 120.144 119.950 -0.059 0.000 2.269 644 F HA 0.103 4.596 4.527 -0.057 0.000 0.301 644 F C 2.555 178.301 175.800 -0.090 0.000 1.082 644 F CA 1.109 59.033 58.000 -0.126 0.000 1.360 644 F CB -0.422 38.486 39.000 -0.154 0.000 1.041 644 F HN 0.627 nan 8.300 nan 0.000 0.512 645 K N 0.769 121.234 120.400 0.109 0.000 2.026 645 K HA -0.166 4.129 4.320 -0.042 0.000 0.208 645 K C 2.064 178.684 176.600 0.034 0.000 1.048 645 K CA 1.565 57.893 56.287 0.068 0.000 0.929 645 K CB -0.307 32.228 32.500 0.057 0.000 0.713 645 K HN 0.207 nan 8.250 nan 0.000 0.439 646 I N 1.045 121.618 120.570 0.006 0.000 2.179 646 I HA -0.298 3.847 4.170 -0.042 0.000 0.242 646 I C 2.217 178.328 176.117 -0.010 0.000 1.088 646 I CA 0.993 62.288 61.300 -0.007 0.000 1.357 646 I CB -0.208 37.777 38.000 -0.025 0.000 1.051 646 I HN 0.202 nan 8.210 nan 0.000 0.409 647 L N -0.013 121.189 121.223 -0.035 0.000 2.013 647 L HA -0.274 4.041 4.340 -0.042 0.000 0.212 647 L C 2.622 179.514 176.870 0.037 0.000 1.073 647 L CA 1.291 56.122 54.840 -0.015 0.000 0.753 647 L CB -0.594 41.419 42.059 -0.077 0.000 0.890 647 L HN 0.298 nan 8.230 nan 0.000 0.432 648 L N -0.638 120.611 121.223 0.042 0.000 2.012 648 L HA -0.237 4.078 4.340 -0.042 0.000 0.210 648 L C 2.776 179.679 176.870 0.055 0.000 1.073 648 L CA 2.153 57.030 54.840 0.061 0.000 0.748 648 L CB -0.684 41.411 42.059 0.061 0.000 0.891 648 L HN 0.251 nan 8.230 nan 0.000 0.431 649 S N -0.307 115.418 115.700 0.041 0.000 2.365 649 S HA -0.236 4.209 4.470 -0.042 0.000 0.225 649 S C 1.899 176.517 174.600 0.030 0.000 1.039 649 S CA 1.833 60.052 58.200 0.033 0.000 1.033 649 S CB -0.479 62.736 63.200 0.024 0.000 0.887 649 S HN 0.674 nan 8.310 nan 0.000 0.447 650 N N 1.326 120.041 118.700 0.025 0.000 2.188 650 N HA 0.048 4.763 4.740 -0.042 0.000 0.184 650 N C 1.781 177.309 175.510 0.031 0.000 1.018 650 N CA 1.418 54.478 53.050 0.018 0.000 0.858 650 N CB -0.571 37.918 38.487 0.003 0.000 0.989 650 N HN 0.494 nan 8.380 nan 0.000 0.426 651 I N 0.797 121.401 120.570 0.056 0.000 2.202 651 I HA -0.207 3.938 4.170 -0.042 0.000 0.242 651 I C 2.037 178.193 176.117 0.066 0.000 1.091 651 I CA 0.782 62.129 61.300 0.079 0.000 1.368 651 I CB -0.187 37.892 38.000 0.131 0.000 1.058 651 I HN 0.055 nan 8.210 nan 0.000 0.410 652 L N 0.159 121.418 121.223 0.059 0.000 2.083 652 L HA -0.268 4.046 4.340 -0.042 0.000 0.209 652 L C 2.396 179.290 176.870 0.039 0.000 1.083 652 L CA 1.469 56.339 54.840 0.051 0.000 0.752 652 L CB -0.691 41.396 42.059 0.047 0.000 0.899 652 L HN 0.409 nan 8.230 nan 0.000 0.433 653 D N 0.019 120.437 120.400 0.031 0.000 2.117 653 D HA -0.155 4.460 4.640 -0.042 0.000 0.197 653 D C 2.102 178.414 176.300 0.020 0.000 0.987 653 D CA 1.311 55.324 54.000 0.022 0.000 0.829 653 D CB 0.333 41.143 40.800 0.015 0.000 0.961 653 D HN 0.130 nan 8.370 nan 0.000 0.460 654 V N 1.161 121.088 119.914 0.022 0.000 2.626 654 V HA -0.187 3.908 4.120 -0.042 0.000 0.252 654 V C 2.584 178.696 176.094 0.030 0.000 1.067 654 V CA 0.934 63.245 62.300 0.018 0.000 1.081 654 V CB -0.374 31.455 31.823 0.011 0.000 0.686 654 V HN 0.295 nan 8.190 nan 0.000 0.468 655 M N 0.347 119.971 119.600 0.040 0.000 2.296 655 M HA -0.046 4.409 4.480 -0.042 0.000 0.265 655 M C 0.587 176.907 176.300 0.033 0.000 1.064 655 M CA 1.161 56.487 55.300 0.043 0.000 1.109 655 M CB -0.369 32.261 32.600 0.050 0.000 1.396 655 M HN 0.620 nan 8.290 nan 0.000 0.430 656 D N 0.000 120.416 120.400 0.027 0.000 6.856 656 D HA 0.000 4.615 4.640 -0.042 0.000 0.175 656 D CA 0.000 54.013 54.000 0.022 0.000 0.868 656 D CB 0.000 40.813 40.800 0.021 0.000 0.688 656 D HN 0.000 nan 8.370 nan 0.000 0.683