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 2i5p_1_P DATA FIRST_RESID 500 DATA SEQUENCE MVSIAINGFG RIGRLVLRIA LERKNIDVVA INPFIXSVDY AAYMFKYDST DATA SEQUENCE HGKYKGEVSH DGSNLIINGK KVAVFQEKDP ATLPWGKLGV DIAVDSTGVF DATA SEQUENCE KELDSAQKHI DAGAKKVVIT APKXTAPMFV VGVNEDKYGX XEKIVSNASC DATA SEQUENCE TTNCLAPIAK IINDEFGIEE GLMTTVHSIT XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE SGNIIPSSTG AAKAVGKVLP ELQGKLTGMA FRVPTTDVSV VDLTVKLVKA DATA SEQUENCE ATYDEIKAAV KKVSEGKLKD VVGYTEDAVV SSDFLGDTHS TIFDAAAGIQ DATA SEQUENCE LSPKFVKLVA WYDNEYGYST RVVDLVEHVA 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 500 M HA 0.000 nan 4.480 nan 0.000 0.227 500 M C 0.000 176.275 176.300 -0.041 0.000 1.140 500 M CA 0.000 55.281 55.300 -0.032 0.000 0.988 500 M CB 0.000 32.582 32.600 -0.029 0.000 1.302 501 V N 1.498 121.382 119.914 -0.049 0.000 2.443 501 V HA 0.484 4.604 4.120 0.000 0.000 0.293 501 V C -0.069 175.979 176.094 -0.075 0.000 1.021 501 V CA -0.570 61.692 62.300 -0.064 0.000 0.848 501 V CB 1.581 33.361 31.823 -0.071 0.000 0.998 501 V HN 0.211 nan 8.190 nan 0.000 0.424 502 S N 6.208 121.858 115.700 -0.083 0.000 2.489 502 S HA 0.722 5.192 4.470 0.000 0.000 0.277 502 S C -0.144 174.365 174.600 -0.152 0.000 1.230 502 S CA -0.312 57.826 58.200 -0.103 0.000 1.053 502 S CB 0.512 63.658 63.200 -0.091 0.000 0.955 502 S HN 0.723 nan 8.310 nan 0.000 0.488 503 I N -0.268 120.198 120.570 -0.175 0.000 2.934 503 I HA 0.983 5.154 4.170 0.000 0.000 0.306 503 I C -0.846 175.086 176.117 -0.308 0.000 1.110 503 I CA -1.361 59.796 61.300 -0.238 0.000 1.019 503 I CB 2.104 39.995 38.000 -0.183 0.000 1.227 503 I HN 0.561 nan 8.210 nan 0.000 0.434 504 A N 5.596 128.146 122.820 -0.450 0.000 2.374 504 A HA 0.821 5.141 4.320 0.000 0.000 0.305 504 A C -0.956 176.422 177.584 -0.343 0.000 1.053 504 A CA -0.595 51.121 52.037 -0.535 0.000 0.726 504 A CB 1.225 19.443 19.000 -1.303 0.000 1.229 504 A HN 0.702 nan 8.150 nan 0.000 0.431 505 I N 2.190 122.678 120.570 -0.137 0.000 2.339 505 I HA 0.249 4.419 4.170 0.000 0.000 0.290 505 I C -0.197 175.985 176.117 0.108 0.000 0.994 505 I CA -0.620 60.670 61.300 -0.016 0.000 1.191 505 I CB 1.691 39.723 38.000 0.052 0.000 1.343 505 I HN 0.678 nan 8.210 nan 0.000 0.458 506 N N 4.629 123.406 118.700 0.129 0.000 2.425 506 N HA 0.636 5.376 4.740 0.000 0.000 0.268 506 N C -0.361 175.298 175.510 0.249 0.000 0.991 506 N CA 0.267 53.463 53.050 0.244 0.000 0.931 506 N CB 1.390 40.068 38.487 0.318 0.000 1.130 506 N HN 0.865 nan 8.380 nan 0.000 0.493 507 G N 2.442 111.405 108.800 0.271 0.000 3.338 507 G HA2 -0.160 3.800 3.960 0.000 0.000 0.686 507 G HA3 -0.160 3.800 3.960 0.000 0.000 0.686 507 G C -0.902 174.206 174.900 0.346 0.000 1.053 507 G CA -0.781 44.492 45.100 0.288 0.000 0.852 507 G HN 0.469 nan 8.290 nan 0.000 0.545 508 F N 3.628 123.648 119.950 0.117 0.000 2.963 508 F HA 0.531 5.058 4.527 -0.000 0.000 0.321 508 F C 1.248 177.106 175.800 0.097 0.000 1.234 508 F CA -0.134 57.920 58.000 0.089 0.000 1.296 508 F CB 0.204 39.234 39.000 0.050 0.000 0.981 508 F HN 0.749 nan 8.300 nan 0.000 0.507 509 G N 0.511 109.366 108.800 0.091 0.000 2.531 509 G HA2 0.165 4.125 3.960 0.000 0.000 0.253 509 G HA3 0.165 4.125 3.960 0.000 0.000 0.253 509 G C 1.085 175.988 174.900 0.004 0.000 1.439 509 G CA -0.534 44.595 45.100 0.047 0.000 1.056 509 G HN 0.229 nan 8.290 nan 0.000 0.555 510 R N -0.876 119.654 120.500 0.050 0.000 2.096 510 R HA -0.119 4.221 4.340 0.000 0.000 0.240 510 R C 2.324 178.741 176.300 0.195 0.000 1.139 510 R CA 1.141 57.323 56.100 0.136 0.000 0.952 510 R CB -0.588 29.762 30.300 0.082 0.000 0.854 510 R HN 0.357 nan 8.270 nan 0.000 0.436 511 I N 0.587 121.220 120.570 0.104 0.000 2.133 511 I HA -0.100 4.070 4.170 0.000 0.000 0.238 511 I C 2.664 178.788 176.117 0.012 0.000 1.074 511 I CA 1.582 62.927 61.300 0.075 0.000 1.342 511 I CB -1.940 36.136 38.000 0.125 0.000 1.053 511 I HN 0.248 nan 8.210 nan 0.000 0.404 512 G N 0.856 109.676 108.800 0.033 0.000 2.529 512 G HA2 -0.312 3.648 3.960 0.000 0.000 0.219 512 G HA3 -0.312 3.648 3.960 0.000 0.000 0.219 512 G C 1.954 176.813 174.900 -0.069 0.000 1.177 512 G CA 0.987 46.108 45.100 0.034 0.000 0.773 512 G HN 0.303 nan 8.290 nan 0.000 0.573 513 R N -0.812 119.531 120.500 -0.260 0.000 2.081 513 R HA 0.023 4.363 4.340 0.000 0.000 0.235 513 R C 2.477 178.670 176.300 -0.179 0.000 1.131 513 R CA 1.086 56.981 56.100 -0.341 0.000 0.960 513 R CB -0.436 29.614 30.300 -0.417 0.000 0.856 513 R HN 0.371 nan 8.270 nan 0.000 0.436 514 L N 0.215 121.245 121.223 -0.322 0.000 2.109 514 L HA -0.083 4.257 4.340 0.000 0.000 0.207 514 L C 1.891 178.619 176.870 -0.236 0.000 1.086 514 L CA 1.490 56.034 54.840 -0.493 0.000 0.760 514 L CB -0.270 41.344 42.059 -0.743 0.000 0.910 514 L HN -0.064 nan 8.230 nan 0.000 0.437 515 V N -0.406 119.423 119.914 -0.142 0.000 2.343 515 V HA -0.263 3.857 4.120 0.000 0.000 0.247 515 V C 2.514 178.582 176.094 -0.042 0.000 1.051 515 V CA 1.664 63.913 62.300 -0.085 0.000 1.036 515 V CB -0.668 31.122 31.823 -0.054 0.000 0.654 515 V HN 0.519 nan 8.190 nan 0.000 0.451 516 L N 0.382 121.604 121.223 -0.001 0.000 2.012 516 L HA -0.174 4.166 4.340 0.000 0.000 0.210 516 L C 2.567 179.477 176.870 0.066 0.000 1.073 516 L CA 1.954 56.815 54.840 0.034 0.000 0.748 516 L CB -0.766 41.342 42.059 0.081 0.000 0.891 516 L HN 0.192 nan 8.230 nan 0.000 0.431 517 R N -0.386 120.184 120.500 0.117 0.000 2.083 517 R HA -0.154 4.186 4.340 0.000 0.000 0.237 517 R C 2.300 178.661 176.300 0.101 0.000 1.137 517 R CA 2.122 58.318 56.100 0.161 0.000 0.951 517 R CB -0.621 29.725 30.300 0.076 0.000 0.851 517 R HN 0.442 nan 8.270 nan 0.000 0.434 518 I N 0.546 121.126 120.570 0.016 0.000 2.179 518 I HA -0.246 3.924 4.170 0.000 0.000 0.242 518 I C 2.709 178.831 176.117 0.008 0.000 1.088 518 I CA 1.230 62.532 61.300 0.004 0.000 1.357 518 I CB -0.576 37.397 38.000 -0.045 0.000 1.051 518 I HN 0.189 nan 8.210 nan 0.000 0.409 519 A N 1.289 124.103 122.820 -0.009 0.000 1.883 519 A HA -0.193 4.127 4.320 0.000 0.000 0.217 519 A C 2.268 179.853 177.584 0.002 0.000 1.186 519 A CA 1.526 53.553 52.037 -0.018 0.000 0.624 519 A CB -1.078 17.900 19.000 -0.037 0.000 0.822 519 A HN 0.424 nan 8.150 nan 0.000 0.444 520 L N -0.398 120.842 121.223 0.027 0.000 2.447 520 L HA -0.159 4.181 4.340 0.000 0.000 0.225 520 L C 1.808 178.712 176.870 0.058 0.000 1.148 520 L CA 0.882 55.750 54.840 0.046 0.000 0.808 520 L CB -0.355 41.759 42.059 0.090 0.000 0.928 520 L HN 0.371 nan 8.230 nan 0.000 0.448 521 E N -0.591 119.641 120.200 0.053 0.000 2.472 521 E HA 0.085 4.435 4.350 0.000 0.000 0.196 521 E C 0.322 176.933 176.600 0.019 0.000 1.033 521 E CA 0.093 56.520 56.400 0.044 0.000 0.886 521 E CB 0.294 30.024 29.700 0.051 0.000 0.944 521 E HN 0.230 nan 8.360 nan 0.000 0.492 522 R N 1.711 122.215 120.500 0.006 0.000 2.242 522 R HA 0.165 4.505 4.340 0.000 0.000 0.334 522 R C 1.120 177.415 176.300 -0.008 0.000 1.071 522 R CA -0.030 56.066 56.100 -0.007 0.000 0.922 522 R CB 0.286 30.574 30.300 -0.020 0.000 1.023 522 R HN 0.057 nan 8.270 nan 0.000 0.458 523 K N 1.420 121.817 120.400 -0.006 0.000 2.127 523 K HA -0.148 4.172 4.320 0.000 0.000 0.208 523 K C 0.652 177.244 176.600 -0.013 0.000 1.047 523 K CA 1.265 57.548 56.287 -0.006 0.000 0.927 523 K CB 0.192 32.689 32.500 -0.005 0.000 0.716 523 K HN 0.387 nan 8.250 nan 0.000 0.450 524 N N 0.453 119.142 118.700 -0.018 0.000 2.295 524 N HA 0.158 4.898 4.740 0.000 0.000 0.221 524 N C -0.325 175.165 175.510 -0.033 0.000 1.129 524 N CA 0.366 53.402 53.050 -0.025 0.000 0.836 524 N CB 0.536 39.007 38.487 -0.026 0.000 1.040 524 N HN 0.140 nan 8.380 nan 0.000 0.494 525 I N -0.333 120.218 120.570 -0.033 0.000 2.646 525 I HA 0.244 4.414 4.170 0.000 0.000 0.299 525 I C -0.532 175.561 176.117 -0.040 0.000 1.036 525 I CA -0.733 60.540 61.300 -0.044 0.000 1.074 525 I CB 2.583 40.553 38.000 -0.048 0.000 1.258 525 I HN -0.213 nan 8.210 nan 0.000 0.430 526 D N 5.392 125.761 120.400 -0.052 0.000 2.421 526 D HA 0.235 4.875 4.640 0.000 0.000 0.254 526 D C -1.084 175.176 176.300 -0.066 0.000 1.238 526 D CA -0.306 53.665 54.000 -0.048 0.000 0.919 526 D CB 2.034 42.809 40.800 -0.041 0.000 1.152 526 D HN 0.098 nan 8.370 nan 0.000 0.552 527 V N 4.168 124.043 119.914 -0.064 0.000 2.446 527 V HA 0.019 4.139 4.120 0.000 0.000 0.276 527 V C 1.759 177.810 176.094 -0.072 0.000 1.030 527 V CA -0.152 62.099 62.300 -0.082 0.000 1.033 527 V CB 0.918 32.695 31.823 -0.077 0.000 0.993 527 V HN 0.548 nan 8.190 nan 0.000 0.477 528 V N 1.854 121.716 119.914 -0.085 0.000 3.431 528 V HA 0.762 4.882 4.120 0.000 0.000 0.253 528 V C 0.653 176.758 176.094 0.018 0.000 1.184 528 V CA 0.826 63.103 62.300 -0.038 0.000 1.104 528 V CB 0.021 31.821 31.823 -0.039 0.000 0.799 528 V HN 1.016 nan 8.190 nan 0.000 0.462 529 A N 0.559 123.369 122.820 -0.017 0.000 2.566 529 A HA 0.837 5.157 4.320 0.000 0.000 0.290 529 A C -1.188 176.436 177.584 0.067 0.000 1.071 529 A CA -0.216 51.892 52.037 0.120 0.000 0.658 529 A CB 1.457 20.727 19.000 0.450 0.000 1.285 529 A HN 1.061 nan 8.150 nan 0.000 0.427 530 I N -1.543 119.117 120.570 0.150 0.000 2.994 530 I HA 0.888 5.058 4.170 0.000 0.000 0.306 530 I C -0.989 175.254 176.117 0.210 0.000 1.195 530 I CA -0.829 60.529 61.300 0.097 0.000 1.001 530 I CB 2.419 40.341 38.000 -0.130 0.000 1.244 530 I HN 0.745 nan 8.210 nan 0.000 0.437 531 N N 2.978 121.801 118.700 0.206 0.000 2.647 531 N HA 0.694 5.434 4.740 0.000 0.000 0.266 531 N C -2.651 172.927 175.510 0.113 0.000 1.373 531 N CA -1.425 51.742 53.050 0.194 0.000 0.807 531 N CB 3.212 41.854 38.487 0.258 0.000 1.513 531 N HN 0.492 nan 8.380 nan 0.000 0.505 532 P HA 0.265 nan 4.420 nan 0.000 0.322 532 P C -0.329 176.698 177.300 -0.456 0.000 1.305 532 P CA 0.142 62.936 63.100 -0.510 0.000 1.114 532 P CB 0.790 32.117 31.700 -0.623 0.000 1.600 533 F N 1.586 121.587 119.950 0.085 0.000 2.727 533 F HA 0.330 4.857 4.527 -0.000 0.000 0.302 533 F C 1.530 177.398 175.800 0.113 0.000 1.097 533 F CA -0.381 57.674 58.000 0.092 0.000 1.330 533 F CB -0.165 38.891 39.000 0.093 0.000 1.084 533 F HN -0.123 nan 8.300 nan 0.000 0.578 537 V N 0.947 120.779 119.914 -0.136 0.000 2.407 537 V HA -0.121 3.999 4.120 0.000 0.000 0.248 537 V C 2.343 178.234 176.094 -0.338 0.000 1.055 537 V CA 2.576 64.711 62.300 -0.276 0.000 1.049 537 V CB -1.119 30.480 31.823 -0.372 0.000 0.662 537 V HN 1.014 nan 8.190 nan 0.000 0.455 538 D N -1.193 119.049 120.400 -0.264 0.000 2.117 538 D HA -0.216 4.424 4.640 0.000 0.000 0.198 538 D C 2.057 178.493 176.300 0.226 0.000 0.982 538 D CA 1.020 54.984 54.000 -0.061 0.000 0.828 538 D CB -0.137 40.716 40.800 0.087 0.000 0.967 538 D HN 0.432 nan 8.370 nan 0.000 0.464 539 Y N 1.057 121.395 120.300 0.063 0.000 2.200 539 Y HA 0.046 4.596 4.550 0.000 0.000 0.290 539 Y C 2.067 178.111 175.900 0.240 0.000 1.137 539 Y CA 1.284 59.475 58.100 0.153 0.000 1.163 539 Y CB -0.963 37.562 38.460 0.110 0.000 0.988 539 Y HN 0.033 nan 8.280 nan 0.000 0.518 540 A N 0.394 123.334 122.820 0.199 0.000 1.902 540 A HA -0.099 4.221 4.320 0.000 0.000 0.217 540 A C 2.531 180.292 177.584 0.295 0.000 1.181 540 A CA 2.146 54.264 52.037 0.135 0.000 0.623 540 A CB -1.324 17.548 19.000 -0.213 0.000 0.818 540 A HN 0.496 nan 8.150 nan 0.000 0.443 541 A N -1.757 121.203 122.820 0.233 0.000 1.898 541 A HA -0.087 4.233 4.320 0.000 0.000 0.216 541 A C 2.147 179.971 177.584 0.399 0.000 1.181 541 A CA 1.597 53.818 52.037 0.307 0.000 0.620 541 A CB -0.781 18.441 19.000 0.369 0.000 0.819 541 A HN 0.676 nan 8.150 nan 0.000 0.442 542 Y N -0.283 120.229 120.300 0.353 0.000 2.145 542 Y HA -0.184 4.366 4.550 -0.000 0.000 0.286 542 Y C 2.468 178.603 175.900 0.393 0.000 1.145 542 Y CA 2.165 60.508 58.100 0.405 0.000 1.148 542 Y CB -0.232 38.479 38.460 0.419 0.000 0.981 542 Y HN 0.253 nan 8.280 nan 0.000 0.507 543 M N -1.608 118.311 119.600 0.533 0.000 2.086 543 M HA -0.207 4.273 4.480 0.000 0.000 0.261 543 M C 2.106 178.525 176.300 0.199 0.000 1.067 543 M CA 1.833 57.346 55.300 0.354 0.000 1.116 543 M CB -0.527 32.227 32.600 0.257 0.000 1.348 543 M HN 0.412 nan 8.290 nan 0.000 0.407 544 F N 1.222 121.260 119.950 0.146 0.000 2.126 544 F HA -0.287 4.240 4.527 -0.000 0.000 0.299 544 F C 2.340 178.098 175.800 -0.071 0.000 1.096 544 F CA 1.944 59.959 58.000 0.026 0.000 1.255 544 F CB -0.257 38.820 39.000 0.128 0.000 0.997 544 F HN -0.046 nan 8.300 nan 0.000 0.479 545 K N -0.005 120.334 120.400 -0.103 0.000 1.984 545 K HA -0.133 4.187 4.320 0.000 0.000 0.209 545 K C -0.121 176.121 176.600 -0.597 0.000 1.046 545 K CA 1.565 57.608 56.287 -0.408 0.000 0.934 545 K CB -0.769 31.371 32.500 -0.600 0.000 0.717 545 K HN 0.298 nan 8.250 nan 0.000 0.438 546 Y N 1.597 121.804 120.300 -0.156 0.000 2.958 546 Y HA 0.260 4.810 4.550 0.000 0.000 0.336 546 Y C -0.689 175.167 175.900 -0.075 0.000 1.160 546 Y CA -1.468 56.534 58.100 -0.164 0.000 1.292 546 Y CB 0.260 38.510 38.460 -0.349 0.000 1.306 546 Y HN 0.018 nan 8.280 nan 0.000 0.547 547 D N 1.261 121.670 120.400 0.016 0.000 2.336 547 D HA 0.010 4.650 4.640 0.000 0.000 0.249 547 D C 1.188 177.505 176.300 0.029 0.000 1.213 547 D CA 0.259 54.269 54.000 0.017 0.000 0.870 547 D CB 1.215 41.999 40.800 -0.027 0.000 1.076 547 D HN 0.548 nan 8.370 nan 0.000 0.483 548 S N 2.039 117.768 115.700 0.048 0.000 2.419 548 S HA -0.156 4.314 4.470 0.000 0.000 0.235 548 S C 1.560 176.143 174.600 -0.028 0.000 1.019 548 S CA 1.134 59.355 58.200 0.035 0.000 0.982 548 S CB 0.025 63.261 63.200 0.060 0.000 0.789 548 S HN 0.452 nan 8.310 nan 0.000 0.490 549 T N 1.036 115.519 114.554 -0.119 0.000 2.904 549 T HA 0.096 4.446 4.350 0.000 0.000 0.243 549 T C 1.298 175.845 174.700 -0.255 0.000 1.024 549 T CA 0.908 62.854 62.100 -0.256 0.000 1.158 549 T CB -0.339 68.225 68.868 -0.507 0.000 0.867 549 T HN 0.550 nan 8.240 nan 0.000 0.429 550 H N 0.777 119.877 119.070 0.049 0.000 2.539 550 H HA 0.436 4.992 4.556 0.000 0.000 0.269 550 H C 1.470 176.832 175.328 0.056 0.000 0.980 550 H CA 0.545 56.647 56.048 0.091 0.000 1.152 550 H CB -0.324 29.462 29.762 0.040 0.000 1.407 550 H HN 0.541 nan 8.280 nan 0.000 0.564 551 G N 1.292 110.144 108.800 0.086 0.000 2.728 551 G HA2 -0.251 3.709 3.960 0.000 0.000 0.294 551 G HA3 -0.251 3.709 3.960 0.000 0.000 0.294 551 G C -0.450 174.472 174.900 0.036 0.000 1.342 551 G CA -0.490 44.647 45.100 0.061 0.000 0.866 551 G HN 0.328 nan 8.290 nan 0.000 0.534 552 K N -0.158 120.261 120.400 0.031 0.000 2.339 552 K HA 0.400 4.720 4.320 0.000 0.000 0.286 552 K C -0.159 176.418 176.600 -0.038 0.000 1.050 552 K CA -0.631 55.653 56.287 -0.004 0.000 0.956 552 K CB 0.305 32.834 32.500 0.049 0.000 0.990 552 K HN 0.584 nan 8.250 nan 0.000 0.475 553 Y N 4.802 124.947 120.300 -0.259 0.000 2.569 553 Y HA -0.056 4.494 4.550 -0.000 0.000 0.332 553 Y C 0.797 176.611 175.900 -0.144 0.000 1.120 553 Y CA 0.503 58.446 58.100 -0.260 0.000 1.416 553 Y CB 0.734 38.934 38.460 -0.433 0.000 1.210 553 Y HN 0.684 nan 8.280 nan 0.000 0.528 554 K N 3.938 124.009 120.400 -0.549 0.000 2.097 554 K HA -0.067 4.253 4.320 0.000 0.000 0.206 554 K C 1.271 177.607 176.600 -0.440 0.000 1.049 554 K CA 0.890 56.934 56.287 -0.405 0.000 0.933 554 K CB -0.270 32.036 32.500 -0.323 0.000 0.717 554 K HN 0.879 nan 8.250 nan 0.000 0.442 555 G N 1.360 109.643 108.800 -0.862 0.000 2.583 555 G HA2 -0.018 3.942 3.960 0.000 0.000 0.275 555 G HA3 -0.018 3.942 3.960 0.000 0.000 0.275 555 G C -0.710 174.197 174.900 0.013 0.000 1.342 555 G CA -0.436 44.459 45.100 -0.342 0.000 1.030 555 G HN 0.149 nan 8.290 nan 0.000 0.520 556 E N -1.083 119.197 120.200 0.134 0.000 2.175 556 E HA 0.435 4.785 4.350 0.000 0.000 0.278 556 E C -0.402 176.319 176.600 0.201 0.000 0.969 556 E CA -0.625 55.854 56.400 0.132 0.000 0.796 556 E CB 2.126 31.873 29.700 0.079 0.000 1.104 556 E HN 0.425 nan 8.360 nan 0.000 0.395 557 V N 0.193 120.211 119.914 0.173 0.000 2.789 557 V HA 0.881 5.001 4.120 0.000 0.000 0.311 557 V C -0.431 175.735 176.094 0.120 0.000 1.073 557 V CA -0.367 62.036 62.300 0.173 0.000 0.921 557 V CB 1.680 33.654 31.823 0.252 0.000 1.009 557 V HN 0.831 nan 8.190 nan 0.000 0.426 558 S N 2.619 118.382 115.700 0.105 0.000 2.755 558 S HA 0.903 5.373 4.470 0.000 0.000 0.286 558 S C -0.730 173.934 174.600 0.107 0.000 1.207 558 S CA -0.112 58.126 58.200 0.063 0.000 0.892 558 S CB 1.677 64.879 63.200 0.003 0.000 1.240 558 S HN 2.460 nan 8.310 nan 0.000 0.525 559 H N -1.586 117.506 119.070 0.035 0.000 2.883 559 H HA 0.702 5.258 4.556 0.000 0.000 0.277 559 H C -1.912 173.418 175.328 0.003 0.000 1.451 559 H CA -0.168 55.883 56.048 0.005 0.000 1.157 559 H CB 0.263 30.026 29.762 0.002 0.000 1.851 559 H HN 0.704 nan 8.280 nan 0.000 0.566 560 D N -1.889 118.696 120.400 0.307 0.000 2.785 560 D HA 0.279 4.919 4.640 0.000 0.000 0.324 560 D C 1.212 177.649 176.300 0.229 0.000 1.523 560 D CA -0.007 54.102 54.000 0.182 0.000 0.789 560 D CB 0.313 41.149 40.800 0.059 0.000 1.171 560 D HN 1.226 nan 8.370 nan 0.000 0.447 561 G N -0.344 108.716 108.800 0.433 0.000 2.205 561 G HA2 -0.387 3.573 3.960 0.000 0.000 0.269 561 G HA3 -0.387 3.573 3.960 0.000 0.000 0.269 561 G C 1.024 175.892 174.900 -0.054 0.000 0.977 561 G CA 0.871 46.011 45.100 0.066 0.000 0.652 561 G HN 0.595 nan 8.290 nan 0.000 0.539 562 S N -1.257 114.411 115.700 -0.052 0.000 2.784 562 S HA 0.264 4.734 4.470 0.000 0.000 0.266 562 S C 0.435 174.926 174.600 -0.181 0.000 1.079 562 S CA 0.648 58.768 58.200 -0.134 0.000 0.989 562 S CB 0.250 63.394 63.200 -0.093 0.000 0.926 562 S HN 0.452 nan 8.310 nan 0.000 0.497 563 N N 1.020 119.660 118.700 -0.100 0.000 2.262 563 N HA 0.444 5.184 4.740 0.000 0.000 0.295 563 N C -1.865 173.613 175.510 -0.053 0.000 1.161 563 N CA -0.485 52.501 53.050 -0.107 0.000 0.767 563 N CB 1.746 40.191 38.487 -0.069 0.000 1.499 563 N HN 0.129 nan 8.380 nan 0.000 0.476 564 L N 1.439 122.604 121.223 -0.098 0.000 2.312 564 L HA 0.510 4.850 4.340 0.000 0.000 0.281 564 L C -0.265 176.576 176.870 -0.048 0.000 1.070 564 L CA -0.185 54.610 54.840 -0.075 0.000 0.805 564 L CB 0.608 42.548 42.059 -0.198 0.000 1.174 564 L HN 0.450 nan 8.230 nan 0.000 0.434 565 I N 5.911 126.482 120.570 0.002 0.000 2.405 565 I HA 0.351 4.521 4.170 0.000 0.000 0.280 565 I C -0.700 175.433 176.117 0.027 0.000 1.027 565 I CA -0.207 61.098 61.300 0.008 0.000 1.161 565 I CB 0.765 38.780 38.000 0.026 0.000 1.300 565 I HN 0.377 nan 8.210 nan 0.000 0.463 566 I N 6.250 126.826 120.570 0.010 0.000 2.354 566 I HA 0.289 4.459 4.170 0.000 0.000 0.286 566 I C 0.135 176.319 176.117 0.111 0.000 1.007 566 I CA -0.542 60.804 61.300 0.077 0.000 1.167 566 I CB 0.815 38.809 38.000 -0.010 0.000 1.320 566 I HN 0.593 nan 8.210 nan 0.000 0.458 567 N N 5.231 124.016 118.700 0.142 0.000 2.721 567 N HA -0.215 4.525 4.740 0.000 0.000 0.249 567 N C 1.006 176.554 175.510 0.063 0.000 1.072 567 N CA 1.186 54.299 53.050 0.105 0.000 0.710 567 N CB -0.853 37.706 38.487 0.121 0.000 0.993 567 N HN 1.194 nan 8.380 nan 0.000 0.547 568 G N -1.196 107.634 108.800 0.050 0.000 2.253 568 G HA2 -0.347 3.613 3.960 0.000 0.000 0.251 568 G HA3 -0.347 3.613 3.960 0.000 0.000 0.251 568 G C 0.022 174.934 174.900 0.020 0.000 0.998 568 G CA 0.649 45.767 45.100 0.030 0.000 0.621 568 G HN 0.413 nan 8.290 nan 0.000 0.524 569 K N 1.466 121.879 120.400 0.021 0.000 2.276 569 K HA 0.352 4.672 4.320 0.000 0.000 0.285 569 K C 0.261 176.852 176.600 -0.014 0.000 1.062 569 K CA -0.386 55.904 56.287 0.004 0.000 0.918 569 K CB 0.831 33.333 32.500 0.005 0.000 1.055 569 K HN 0.432 nan 8.250 nan 0.000 0.477 570 K N 3.158 123.548 120.400 -0.017 0.000 2.276 570 K HA 0.216 4.536 4.320 0.000 0.000 0.283 570 K C -1.057 175.516 176.600 -0.044 0.000 1.044 570 K CA -0.507 55.763 56.287 -0.028 0.000 0.944 570 K CB 0.848 33.337 32.500 -0.018 0.000 1.012 570 K HN 0.208 nan 8.250 nan 0.000 0.472 571 V N 3.890 123.761 119.914 -0.072 0.000 2.443 571 V HA 0.346 4.466 4.120 0.000 0.000 0.293 571 V C -0.099 175.933 176.094 -0.103 0.000 1.021 571 V CA -1.094 61.155 62.300 -0.085 0.000 0.848 571 V CB 1.184 32.926 31.823 -0.135 0.000 0.998 571 V HN 1.013 nan 8.190 nan 0.000 0.424 572 A N 4.888 127.674 122.820 -0.056 0.000 2.520 572 A HA 0.553 4.873 4.320 0.000 0.000 0.235 572 A C -0.193 177.256 177.584 -0.224 0.000 1.065 572 A CA 0.146 52.100 52.037 -0.138 0.000 0.764 572 A CB 0.330 19.367 19.000 0.061 0.000 1.002 572 A HN 0.826 nan 8.150 nan 0.000 0.502 573 V N 2.162 121.762 119.914 -0.523 0.000 2.638 573 V HA 0.653 4.773 4.120 0.000 0.000 0.306 573 V C -0.863 174.806 176.094 -0.708 0.000 1.052 573 V CA -0.239 61.801 62.300 -0.433 0.000 0.885 573 V CB 1.278 32.889 31.823 -0.354 0.000 0.999 573 V HN 0.758 nan 8.190 nan 0.000 0.424 574 F N 1.584 121.488 119.950 -0.077 0.000 2.640 574 F HA 0.591 5.118 4.527 0.000 0.000 0.324 574 F C 0.573 176.309 175.800 -0.106 0.000 1.077 574 F CA -0.754 57.194 58.000 -0.087 0.000 0.965 574 F CB 2.183 41.123 39.000 -0.098 0.000 1.351 574 F HN 0.352 nan 8.300 nan 0.000 0.487 575 Q N 0.056 119.903 119.800 0.078 0.000 2.144 575 Q HA 0.182 4.522 4.340 0.000 0.000 0.305 575 Q C -0.971 174.992 176.000 -0.062 0.000 0.876 575 Q CA -0.358 55.428 55.803 -0.028 0.000 1.130 575 Q CB 1.054 29.764 28.738 -0.047 0.000 1.267 575 Q HN 0.390 nan 8.270 nan 0.000 0.433 576 E N 1.301 121.468 120.200 -0.054 0.000 2.316 576 E HA 0.024 4.374 4.350 0.000 0.000 0.275 576 E C 0.297 176.821 176.600 -0.128 0.000 1.029 576 E CA 0.094 56.427 56.400 -0.111 0.000 0.871 576 E CB 1.382 30.970 29.700 -0.187 0.000 1.022 576 E HN 0.159 nan 8.360 nan 0.000 0.418 577 K N 1.576 121.913 120.400 -0.104 0.000 2.365 577 K HA -0.082 4.238 4.320 0.000 0.000 0.197 577 K C -0.197 176.403 176.600 -0.001 0.000 1.042 577 K CA 0.409 56.660 56.287 -0.059 0.000 0.987 577 K CB 0.407 32.894 32.500 -0.022 0.000 0.779 577 K HN 0.276 nan 8.250 nan 0.000 0.484 578 D N -0.178 120.167 120.400 -0.092 0.000 2.462 578 D HA 0.196 4.836 4.640 0.000 0.000 0.245 578 D C -2.162 173.943 176.300 -0.325 0.000 1.122 578 D CA -2.525 51.385 54.000 -0.150 0.000 0.864 578 D CB 1.877 42.612 40.800 -0.107 0.000 1.098 578 D HN -0.199 nan 8.370 nan 0.000 0.541 579 P HA -0.178 nan 4.420 nan 0.000 0.218 579 P C 1.027 177.960 177.300 -0.610 0.000 1.146 579 P CA 1.300 63.986 63.100 -0.690 0.000 0.820 579 P CB 0.230 31.192 31.700 -1.230 0.000 0.778 580 A N -0.571 121.975 122.820 -0.456 0.000 2.019 580 A HA -0.169 4.151 4.320 0.000 0.000 0.219 580 A C 2.072 179.459 177.584 -0.328 0.000 1.164 580 A CA 2.186 54.023 52.037 -0.335 0.000 0.644 580 A CB -1.723 17.143 19.000 -0.223 0.000 0.805 580 A HN 0.366 nan 8.150 nan 0.000 0.449 581 T N -2.363 111.982 114.554 -0.349 0.000 3.107 581 T HA 0.415 4.765 4.350 0.000 0.000 0.249 581 T C 0.423 174.844 174.700 -0.464 0.000 1.096 581 T CA -0.292 61.616 62.100 -0.320 0.000 1.012 581 T CB -0.565 68.162 68.868 -0.235 0.000 0.977 581 T HN 0.214 nan 8.240 nan 0.000 0.527 582 L N 2.891 123.681 121.223 -0.721 0.000 2.426 582 L HA 0.307 4.647 4.340 0.000 0.000 0.271 582 L C -1.569 174.729 176.870 -0.954 0.000 1.169 582 L CA -2.142 51.991 54.840 -1.178 0.000 0.836 582 L CB 0.525 41.346 42.059 -2.064 0.000 1.112 582 L HN -0.004 nan 8.230 nan 0.000 0.465 583 P HA -0.044 nan 4.420 nan 0.000 0.237 583 P C 0.571 177.895 177.300 0.040 0.000 1.723 583 P CA 0.170 63.082 63.100 -0.313 0.000 0.882 583 P CB -0.234 31.336 31.700 -0.216 0.000 1.810 584 W N 0.508 121.705 121.300 -0.172 0.000 2.388 584 W HA -0.076 4.584 4.660 -0.000 0.000 0.294 584 W C 2.367 178.844 176.519 -0.070 0.000 1.212 584 W CA 0.481 57.760 57.345 -0.109 0.000 1.271 584 W CB -0.618 28.796 29.460 -0.077 0.000 1.126 584 W HN 0.170 nan 8.180 nan 0.000 0.535 585 G N 1.046 109.952 108.800 0.177 0.000 2.414 585 G HA2 -0.234 3.726 3.960 0.000 0.000 0.215 585 G HA3 -0.234 3.726 3.960 0.000 0.000 0.215 585 G C 1.362 176.303 174.900 0.068 0.000 1.188 585 G CA 0.839 45.993 45.100 0.090 0.000 0.783 585 G HN 0.166 nan 8.290 nan 0.000 0.537 586 K N -0.002 120.431 120.400 0.056 0.000 2.209 586 K HA 0.086 4.406 4.320 0.000 0.000 0.204 586 K C 2.222 178.864 176.600 0.071 0.000 1.048 586 K CA 0.575 56.891 56.287 0.048 0.000 0.940 586 K CB -0.177 32.344 32.500 0.034 0.000 0.729 586 K HN 0.278 nan 8.250 nan 0.000 0.451 587 L N -0.246 121.043 121.223 0.110 0.000 2.509 587 L HA 0.109 4.449 4.340 0.000 0.000 0.222 587 L C 0.815 177.717 176.870 0.053 0.000 1.123 587 L CA 0.140 55.045 54.840 0.109 0.000 0.856 587 L CB -0.077 42.093 42.059 0.184 0.000 0.985 587 L HN 0.363 nan 8.230 nan 0.000 0.456 588 G N 1.240 110.068 108.800 0.046 0.000 2.298 588 G HA2 -0.229 3.731 3.960 0.000 0.000 0.287 588 G HA3 -0.229 3.731 3.960 0.000 0.000 0.287 588 G C -0.033 174.850 174.900 -0.029 0.000 1.075 588 G CA -0.062 45.045 45.100 0.011 0.000 0.960 588 G HN 0.087 nan 8.290 nan 0.000 0.502 589 V N 0.953 120.839 119.914 -0.046 0.000 2.405 589 V HA 0.169 4.289 4.120 0.000 0.000 0.264 589 V C 1.299 177.311 176.094 -0.136 0.000 1.048 589 V CA 0.157 62.358 62.300 -0.165 0.000 0.966 589 V CB 1.151 32.752 31.823 -0.371 0.000 1.015 589 V HN 0.412 nan 8.190 nan 0.000 0.477 590 D N 4.005 124.326 120.400 -0.131 0.000 2.120 590 D HA 0.097 4.737 4.640 0.000 0.000 0.202 590 D C 0.518 176.744 176.300 -0.124 0.000 0.972 590 D CA 1.503 55.442 54.000 -0.101 0.000 0.837 590 D CB 0.513 41.261 40.800 -0.087 0.000 0.989 590 D HN 0.446 nan 8.370 nan 0.000 0.469 591 I N 0.437 120.900 120.570 -0.178 0.000 2.499 591 I HA 0.378 4.548 4.170 0.000 0.000 0.288 591 I C -0.855 175.088 176.117 -0.290 0.000 1.048 591 I CA -0.941 60.244 61.300 -0.191 0.000 1.062 591 I CB 2.325 40.230 38.000 -0.159 0.000 1.238 591 I HN -0.210 nan 8.210 nan 0.000 0.426 592 A N 6.612 129.243 122.820 -0.315 0.000 2.260 592 A HA 0.677 4.997 4.320 0.000 0.000 0.308 592 A C -0.453 176.927 177.584 -0.340 0.000 1.254 592 A CA -0.441 51.322 52.037 -0.456 0.000 0.874 592 A CB 0.693 19.370 19.000 -0.538 0.000 1.153 592 A HN 0.457 nan 8.150 nan 0.000 0.527 593 V N 3.954 123.702 119.914 -0.277 0.000 2.348 593 V HA 0.192 4.312 4.120 0.000 0.000 0.270 593 V C -0.104 175.922 176.094 -0.113 0.000 1.037 593 V CA -0.499 61.706 62.300 -0.158 0.000 0.872 593 V CB 1.126 32.884 31.823 -0.109 0.000 1.002 593 V HN 0.885 nan 8.190 nan 0.000 0.464 594 D N 3.997 124.358 120.400 -0.064 0.000 2.412 594 D HA 0.187 4.827 4.640 0.000 0.000 0.224 594 D C 0.637 177.024 176.300 0.146 0.000 1.093 594 D CA -0.163 53.880 54.000 0.071 0.000 0.850 594 D CB 1.728 42.633 40.800 0.174 0.000 1.046 594 D HN 0.591 nan 8.370 nan 0.000 0.507 595 S N 1.268 117.066 115.700 0.163 0.000 2.562 595 S HA 0.027 4.497 4.470 0.000 0.000 0.246 595 S C 1.302 176.015 174.600 0.188 0.000 1.056 595 S CA -0.322 57.977 58.200 0.164 0.000 1.042 595 S CB 0.100 63.382 63.200 0.137 0.000 0.822 595 S HN 0.446 nan 8.310 nan 0.000 0.465 596 T N -2.741 111.953 114.554 0.234 0.000 3.051 596 T HA 0.388 4.738 4.350 0.000 0.000 0.255 596 T C 1.777 176.564 174.700 0.145 0.000 1.085 596 T CA 0.773 63.014 62.100 0.235 0.000 1.109 596 T CB -0.607 68.468 68.868 0.345 0.000 0.921 596 T HN 1.260 nan 8.240 nan 0.000 0.488 597 G N 0.862 109.739 108.800 0.128 0.000 2.155 597 G HA2 -0.293 3.667 3.960 0.000 0.000 0.257 597 G HA3 -0.293 3.667 3.960 0.000 0.000 0.257 597 G C 0.794 175.686 174.900 -0.013 0.000 0.983 597 G CA 0.747 45.885 45.100 0.063 0.000 0.676 597 G HN 1.476 nan 8.290 nan 0.000 0.528 598 V N -4.567 115.291 119.914 -0.093 0.000 3.548 598 V HA 0.661 4.781 4.120 0.000 0.000 0.279 598 V C 0.780 176.518 176.094 -0.593 0.000 1.446 598 V CA 0.392 62.471 62.300 -0.370 0.000 1.023 598 V CB -0.169 31.325 31.823 -0.550 0.000 0.820 598 V HN 0.327 nan 8.190 nan 0.000 0.438 599 F N 2.243 122.260 119.950 0.112 0.000 2.597 599 F HA 0.487 5.014 4.527 -0.000 0.000 0.336 599 F C 1.299 177.171 175.800 0.121 0.000 1.432 599 F CA -0.970 57.100 58.000 0.115 0.000 1.120 599 F CB 0.799 39.891 39.000 0.154 0.000 1.253 599 F HN 0.116 nan 8.300 nan 0.000 0.546 600 K N -1.556 118.948 120.400 0.173 0.000 2.367 600 K HA 0.224 4.544 4.320 0.000 0.000 0.194 600 K C 0.176 176.848 176.600 0.120 0.000 1.027 600 K CA 0.191 56.564 56.287 0.142 0.000 1.075 600 K CB 0.640 33.194 32.500 0.091 0.000 0.845 600 K HN 0.072 nan 8.250 nan 0.000 0.529 601 E N 1.166 121.438 120.200 0.119 0.000 2.239 601 E HA 0.205 4.555 4.350 0.000 0.000 0.261 601 E C 1.173 177.841 176.600 0.114 0.000 1.016 601 E CA -0.510 55.948 56.400 0.096 0.000 0.882 601 E CB 1.267 31.010 29.700 0.072 0.000 1.190 601 E HN -0.017 nan 8.360 nan 0.000 0.415 602 L N 0.881 122.158 121.223 0.091 0.000 1.989 602 L HA -0.243 4.097 4.340 0.000 0.000 0.211 602 L C 2.037 178.962 176.870 0.090 0.000 1.071 602 L CA 1.771 56.666 54.840 0.091 0.000 0.749 602 L CB -0.480 41.622 42.059 0.071 0.000 0.890 602 L HN 0.599 nan 8.230 nan 0.000 0.431 603 D N -0.176 120.271 120.400 0.078 0.000 2.092 603 D HA -0.209 4.431 4.640 0.000 0.000 0.193 603 D C 2.053 178.410 176.300 0.095 0.000 0.994 603 D CA 2.031 56.074 54.000 0.072 0.000 0.828 603 D CB -0.528 40.307 40.800 0.059 0.000 0.963 603 D HN 0.427 nan 8.370 nan 0.000 0.450 604 S N 1.495 117.275 115.700 0.133 0.000 2.355 604 S HA 0.035 4.505 4.470 0.000 0.000 0.222 604 S C 2.398 177.136 174.600 0.229 0.000 1.031 604 S CA 1.155 59.486 58.200 0.219 0.000 0.993 604 S CB -0.806 62.560 63.200 0.276 0.000 0.859 604 S HN 0.457 nan 8.310 nan 0.000 0.453 605 A N 1.121 124.081 122.820 0.233 0.000 2.225 605 A HA -0.018 4.302 4.320 0.000 0.000 0.215 605 A C 2.152 179.833 177.584 0.161 0.000 1.164 605 A CA 1.447 53.631 52.037 0.245 0.000 0.710 605 A CB -0.816 18.332 19.000 0.246 0.000 0.780 605 A HN 0.549 nan 8.150 nan 0.000 0.473 606 Q N 0.718 120.578 119.800 0.101 0.000 2.226 606 Q HA -0.142 4.198 4.340 0.000 0.000 0.204 606 Q C 1.729 177.740 176.000 0.018 0.000 0.975 606 Q CA 1.982 57.825 55.803 0.066 0.000 0.866 606 Q CB -0.364 28.404 28.738 0.050 0.000 0.915 606 Q HN 0.693 nan 8.270 nan 0.000 0.440 607 K N -0.689 119.671 120.400 -0.067 0.000 2.074 607 K HA -0.209 4.111 4.320 0.000 0.000 0.209 607 K C 2.044 178.539 176.600 -0.175 0.000 1.048 607 K CA 1.502 57.676 56.287 -0.188 0.000 0.926 607 K CB -0.391 31.887 32.500 -0.369 0.000 0.713 607 K HN 0.442 nan 8.250 nan 0.000 0.444 608 H N 0.469 119.529 119.070 -0.018 0.000 2.457 608 H HA -0.078 4.478 4.556 -0.000 0.000 0.297 608 H C 2.105 177.520 175.328 0.145 0.000 1.092 608 H CA 0.992 57.119 56.048 0.132 0.000 1.309 608 H CB 0.039 29.900 29.762 0.164 0.000 1.382 608 H HN 0.149 nan 8.280 nan 0.000 0.535 609 I N 0.958 121.631 120.570 0.172 0.000 2.233 609 I HA -0.177 3.993 4.170 0.000 0.000 0.243 609 I C 1.857 178.016 176.117 0.069 0.000 1.093 609 I CA 0.850 62.218 61.300 0.114 0.000 1.380 609 I CB -0.835 37.214 38.000 0.081 0.000 1.067 609 I HN 0.111 nan 8.210 nan 0.000 0.413 610 D N 1.668 122.082 120.400 0.023 0.000 2.123 610 D HA -0.144 4.496 4.640 0.000 0.000 0.196 610 D C 2.135 178.420 176.300 -0.024 0.000 0.992 610 D CA 1.556 55.548 54.000 -0.013 0.000 0.833 610 D CB -0.140 40.631 40.800 -0.047 0.000 0.954 610 D HN 0.306 nan 8.370 nan 0.000 0.455 611 A N -0.182 122.614 122.820 -0.040 0.000 2.216 611 A HA 0.245 4.565 4.320 0.000 0.000 0.214 611 A C 1.833 179.442 177.584 0.042 0.000 1.160 611 A CA 1.631 53.615 52.037 -0.087 0.000 0.725 611 A CB -0.271 18.561 19.000 -0.278 0.000 0.784 611 A HN 0.355 nan 8.150 nan 0.000 0.472 612 G N -2.996 105.865 108.800 0.102 0.000 2.175 612 G HA2 0.203 4.163 3.960 0.000 0.000 0.182 612 G HA3 0.203 4.163 3.960 0.000 0.000 0.182 612 G C 0.242 175.229 174.900 0.145 0.000 1.003 612 G CA 0.034 45.202 45.100 0.113 0.000 0.666 612 G HN 1.496 nan 8.290 nan 0.000 0.506 613 A N 0.456 123.395 122.820 0.198 0.000 2.366 613 A HA 0.718 5.038 4.320 0.000 0.000 0.272 613 A C 1.314 178.926 177.584 0.048 0.000 1.135 613 A CA 0.742 52.834 52.037 0.093 0.000 0.804 613 A CB 0.459 19.507 19.000 0.080 0.000 1.064 613 A HN 0.329 nan 8.150 nan 0.000 0.499 614 K N 1.264 121.666 120.400 0.003 0.000 2.009 614 K HA -0.115 4.205 4.320 0.000 0.000 0.210 614 K C 0.297 176.905 176.600 0.013 0.000 1.049 614 K CA 1.465 57.755 56.287 0.005 0.000 0.929 614 K CB -0.102 32.390 32.500 -0.014 0.000 0.714 614 K HN 0.701 nan 8.250 nan 0.000 0.440 615 K N -0.133 120.260 120.400 -0.010 0.000 2.433 615 K HA 0.483 4.803 4.320 0.000 0.000 0.252 615 K C -1.361 175.225 176.600 -0.025 0.000 1.015 615 K CA -0.795 55.493 56.287 0.003 0.000 0.860 615 K CB 2.920 35.419 32.500 -0.001 0.000 1.359 615 K HN -0.250 nan 8.250 nan 0.000 0.452 616 V N 1.349 121.264 119.914 0.001 0.000 2.709 616 V HA 0.399 4.519 4.120 0.000 0.000 0.308 616 V C -1.082 175.007 176.094 -0.010 0.000 1.062 616 V CA -0.915 61.373 62.300 -0.020 0.000 0.901 616 V CB 2.023 33.877 31.823 0.051 0.000 1.003 616 V HN 0.443 nan 8.190 nan 0.000 0.425 617 V N 5.623 125.510 119.914 -0.046 0.000 2.407 617 V HA 0.504 4.624 4.120 0.000 0.000 0.291 617 V C -0.265 175.836 176.094 0.012 0.000 1.018 617 V CA -0.383 61.904 62.300 -0.021 0.000 0.842 617 V CB 1.735 33.517 31.823 -0.069 0.000 0.996 617 V HN 0.693 nan 8.190 nan 0.000 0.426 618 I N 4.281 124.891 120.570 0.067 0.000 2.312 618 I HA 0.220 4.390 4.170 0.000 0.000 0.291 618 I C 1.185 177.375 176.117 0.122 0.000 1.031 618 I CA -0.182 61.180 61.300 0.105 0.000 1.293 618 I CB 1.722 39.800 38.000 0.131 0.000 1.403 618 I HN 0.727 nan 8.210 nan 0.000 0.484 619 T N 2.946 117.584 114.554 0.140 0.000 3.624 619 T HA 0.596 4.946 4.350 0.000 0.000 0.231 619 T C 0.082 174.968 174.700 0.311 0.000 0.865 619 T CA -0.408 61.830 62.100 0.231 0.000 0.926 619 T CB -0.448 68.549 68.868 0.216 0.000 1.189 619 T HN 0.709 nan 8.240 nan 0.000 0.640 620 A N 1.553 124.513 122.820 0.233 0.000 2.597 620 A HA 0.779 5.099 4.320 0.000 0.000 0.292 620 A C -2.968 174.683 177.584 0.111 0.000 1.057 620 A CA -1.656 50.466 52.037 0.143 0.000 0.674 620 A CB 0.930 19.985 19.000 0.092 0.000 1.278 620 A HN 0.224 nan 8.150 nan 0.000 0.416 621 P HA 0.322 nan 4.420 nan 0.000 0.288 621 P C -0.677 176.646 177.300 0.038 0.000 1.291 621 P CA 0.184 63.308 63.100 0.040 0.000 0.766 621 P CB 0.532 32.234 31.700 0.004 0.000 1.242 625 A N 4.325 127.176 122.820 0.050 0.000 2.462 625 A HA 0.623 4.943 4.320 0.000 0.000 0.243 625 A C -2.290 175.317 177.584 0.038 0.000 1.076 625 A CA -1.103 50.976 52.037 0.070 0.000 0.773 625 A CB -0.329 18.731 19.000 0.099 0.000 1.010 625 A HN 0.455 nan 8.150 nan 0.000 0.493 626 P HA 0.117 nan 4.420 nan 0.000 0.271 626 P C -0.571 176.590 177.300 -0.232 0.000 1.226 626 P CA 0.502 63.547 63.100 -0.092 0.000 0.765 626 P CB 0.467 32.190 31.700 0.038 0.000 0.835 627 M N 3.525 122.894 119.600 -0.386 0.000 2.314 627 M HA 0.446 4.926 4.480 0.000 0.000 0.342 627 M C -0.318 175.577 176.300 -0.676 0.000 1.171 627 M CA -0.084 55.030 55.300 -0.311 0.000 1.098 627 M CB 0.579 33.094 32.600 -0.142 0.000 1.559 627 M HN 0.221 nan 8.290 nan 0.000 0.459 628 F N 0.477 120.448 119.950 0.035 0.000 2.578 628 F HA 0.610 5.137 4.527 -0.000 0.000 0.311 628 F C -0.647 175.151 175.800 -0.004 0.000 1.094 628 F CA -0.939 57.072 58.000 0.019 0.000 0.923 628 F CB 1.817 40.827 39.000 0.017 0.000 1.230 628 F HN 0.114 nan 8.300 nan 0.000 0.450 629 V N 3.281 123.290 119.914 0.157 0.000 2.443 629 V HA 0.318 4.438 4.120 0.000 0.000 0.293 629 V C -0.454 175.665 176.094 0.042 0.000 1.021 629 V CA -0.997 61.349 62.300 0.076 0.000 0.848 629 V CB 1.661 33.512 31.823 0.046 0.000 0.998 629 V HN 0.554 nan 8.190 nan 0.000 0.424 630 V N 4.880 124.791 119.914 -0.005 0.000 2.557 630 V HA 0.362 4.482 4.120 0.000 0.000 0.301 630 V C 1.498 177.575 176.094 -0.028 0.000 1.026 630 V CA 1.836 64.103 62.300 -0.056 0.000 1.137 630 V CB 0.319 32.093 31.823 -0.080 0.000 0.917 630 V HN 1.337 nan 8.190 nan 0.000 0.484 631 G N 3.407 112.184 108.800 -0.038 0.000 2.175 631 G HA2 -0.205 3.755 3.960 0.000 0.000 0.244 631 G HA3 -0.205 3.755 3.960 0.000 0.000 0.244 631 G C 0.293 175.193 174.900 -0.001 0.000 0.982 631 G CA 0.235 45.325 45.100 -0.016 0.000 0.641 631 G HN 0.711 nan 8.290 nan 0.000 0.527 632 V N -0.002 119.917 119.914 0.008 0.000 3.102 632 V HA 0.271 4.391 4.120 0.000 0.000 0.225 632 V C 1.252 177.370 176.094 0.040 0.000 1.301 632 V CA 1.530 63.842 62.300 0.020 0.000 1.308 632 V CB 0.608 32.445 31.823 0.023 0.000 1.129 632 V HN 0.732 nan 8.190 nan 0.000 0.502 633 N N 0.205 118.951 118.700 0.077 0.000 2.261 633 N HA -0.045 4.695 4.740 0.000 0.000 0.241 633 N C 1.081 176.739 175.510 0.248 0.000 1.374 633 N CA 0.541 53.676 53.050 0.141 0.000 0.802 633 N CB -0.168 38.402 38.487 0.139 0.000 1.339 633 N HN 0.496 nan 8.380 nan 0.000 0.498 634 E N 0.535 120.792 120.200 0.096 0.000 2.338 634 E HA -0.156 4.194 4.350 0.000 0.000 0.197 634 E C -0.057 176.540 176.600 -0.006 0.000 1.007 634 E CA 0.872 57.237 56.400 -0.058 0.000 0.849 634 E CB -0.243 29.208 29.700 -0.416 0.000 0.774 634 E HN 0.235 nan 8.360 nan 0.000 0.506 635 D N 0.868 121.304 120.400 0.059 0.000 2.347 635 D HA -0.030 4.610 4.640 0.000 0.000 0.215 635 D C 1.051 177.449 176.300 0.164 0.000 0.976 635 D CA 0.461 54.536 54.000 0.127 0.000 0.884 635 D CB 0.188 41.032 40.800 0.073 0.000 0.915 635 D HN 0.113 nan 8.370 nan 0.000 0.526 636 K N 0.285 120.818 120.400 0.222 0.000 2.444 636 K HA -0.005 4.315 4.320 0.000 0.000 0.193 636 K C 0.696 177.472 176.600 0.293 0.000 1.024 636 K CA -0.381 56.055 56.287 0.248 0.000 1.077 636 K CB -0.251 32.421 32.500 0.286 0.000 0.833 636 K HN 0.224 nan 8.250 nan 0.000 0.517 637 Y N 1.231 121.548 120.300 0.028 0.000 2.223 637 Y HA 0.228 4.778 4.550 0.000 0.000 0.352 637 Y C 1.184 177.048 175.900 -0.060 0.000 1.293 637 Y CA -0.036 57.918 58.100 -0.243 0.000 1.601 637 Y CB 0.069 38.266 38.460 -0.437 0.000 1.407 637 Y HN 0.070 nan 8.280 nan 0.000 0.639 642 K N 0.643 121.131 120.400 0.147 0.000 2.243 642 K HA 0.293 4.613 4.320 0.000 0.000 0.201 642 K C 0.238 176.912 176.600 0.124 0.000 1.051 642 K CA 0.783 57.145 56.287 0.124 0.000 0.970 642 K CB 0.337 32.886 32.500 0.082 0.000 0.755 642 K HN 0.367 nan 8.250 nan 0.000 0.465 643 I N 2.094 122.752 120.570 0.146 0.000 2.439 643 I HA 0.158 4.328 4.170 0.000 0.000 0.283 643 I C -0.613 175.614 176.117 0.184 0.000 1.023 643 I CA -1.032 60.351 61.300 0.139 0.000 1.100 643 I CB 1.754 39.830 38.000 0.127 0.000 1.238 643 I HN -0.236 nan 8.210 nan 0.000 0.445 644 V N 2.122 122.142 119.914 0.176 0.000 3.046 644 V HA 0.775 4.895 4.120 0.000 0.000 0.316 644 V C -0.348 175.857 176.094 0.185 0.000 1.104 644 V CA -0.532 61.921 62.300 0.255 0.000 1.006 644 V CB 1.942 33.947 31.823 0.303 0.000 1.058 644 V HN 0.659 nan 8.190 nan 0.000 0.440 645 S N 0.678 116.501 115.700 0.205 0.000 2.568 645 S HA 0.459 4.929 4.470 0.000 0.000 0.302 645 S C 0.178 174.874 174.600 0.160 0.000 1.082 645 S CA -0.455 57.832 58.200 0.145 0.000 1.009 645 S CB 1.609 64.869 63.200 0.099 0.000 1.069 645 S HN 1.028 nan 8.310 nan 0.000 0.500 646 N N 1.751 120.536 118.700 0.142 0.000 2.214 646 N HA 0.348 5.088 4.740 0.000 0.000 0.214 646 N C 0.540 176.181 175.510 0.218 0.000 1.132 646 N CA 0.455 53.580 53.050 0.125 0.000 0.856 646 N CB 0.126 38.596 38.487 -0.029 0.000 1.020 646 N HN 0.913 nan 8.380 nan 0.000 0.509 647 A N 0.491 123.422 122.820 0.185 0.000 5.950 647 A HA -0.227 4.093 4.320 0.000 0.000 0.259 647 A C 0.077 177.776 177.584 0.192 0.000 2.176 647 A CA 0.672 52.796 52.037 0.145 0.000 0.709 647 A CB -1.906 17.153 19.000 0.098 0.000 1.054 647 A HN 0.580 nan 8.150 nan 0.000 0.357 648 S N -1.650 114.077 115.700 0.046 0.000 2.689 648 S HA 0.542 5.012 4.470 0.000 0.000 0.306 648 S C 1.337 175.791 174.600 -0.243 0.000 1.104 648 S CA 0.238 58.312 58.200 -0.211 0.000 0.973 648 S CB 1.036 64.135 63.200 -0.170 0.000 1.121 648 S HN 2.438 nan 8.310 nan 0.000 0.523 649 C N -0.161 118.845 119.300 -0.491 0.000 2.425 649 C HA 0.005 4.465 4.460 0.000 0.000 0.277 649 C C 2.412 177.286 174.990 -0.193 0.000 1.280 649 C CA 1.234 60.161 59.018 -0.152 0.000 1.744 649 C CB -2.237 25.497 27.740 -0.011 0.000 1.989 649 C HN 0.890 nan 8.230 nan 0.000 0.491 650 T N 1.367 115.786 114.554 -0.226 0.000 2.737 650 T HA -0.115 4.235 4.350 0.000 0.000 0.265 650 T C 1.902 176.395 174.700 -0.346 0.000 1.038 650 T CA 2.383 64.222 62.100 -0.436 0.000 1.144 650 T CB -0.744 68.019 68.868 -0.175 0.000 0.866 650 T HN 0.668 nan 8.240 nan 0.000 0.434 651 T N 2.419 116.866 114.554 -0.179 0.000 2.788 651 T HA -0.081 4.269 4.350 0.000 0.000 0.268 651 T C 1.903 176.551 174.700 -0.086 0.000 1.044 651 T CA 0.812 62.846 62.100 -0.109 0.000 1.139 651 T CB -0.332 68.504 68.868 -0.054 0.000 0.867 651 T HN 0.382 nan 8.240 nan 0.000 0.454 652 N N 0.200 118.868 118.700 -0.053 0.000 2.459 652 N HA -0.060 4.680 4.740 0.000 0.000 0.181 652 N C 2.037 177.511 175.510 -0.060 0.000 1.046 652 N CA 0.613 53.666 53.050 0.005 0.000 0.904 652 N CB -0.136 38.435 38.487 0.140 0.000 0.964 652 N HN 0.420 nan 8.380 nan 0.000 0.444 653 C N -0.008 119.160 119.300 -0.220 0.000 2.538 653 C HA 0.126 4.586 4.460 0.000 0.000 0.281 653 C C 2.572 177.472 174.990 -0.149 0.000 1.320 653 C CA -0.044 58.824 59.018 -0.251 0.000 1.714 653 C CB -0.979 26.337 27.740 -0.707 0.000 2.095 653 C HN 0.310 nan 8.230 nan 0.000 0.497 654 L N 2.449 123.569 121.223 -0.172 0.000 2.023 654 L HA 0.216 4.556 4.340 0.000 0.000 0.205 654 L C 2.731 179.579 176.870 -0.037 0.000 1.073 654 L CA 2.619 57.405 54.840 -0.089 0.000 0.745 654 L CB -1.265 40.735 42.059 -0.099 0.000 0.900 654 L HN 0.365 nan 8.230 nan 0.000 0.435 655 A N 0.235 123.032 122.820 -0.038 0.000 1.903 655 A HA -0.193 4.127 4.320 0.000 0.000 0.219 655 A C 0.108 177.694 177.584 0.003 0.000 1.191 655 A CA 2.402 54.431 52.037 -0.013 0.000 0.638 655 A CB -2.218 16.776 19.000 -0.011 0.000 0.823 655 A HN 0.472 nan 8.150 nan 0.000 0.451 656 P HA -0.117 nan 4.420 nan 0.000 0.217 656 P C 1.314 178.629 177.300 0.026 0.000 1.150 656 P CA 0.816 63.928 63.100 0.020 0.000 0.832 656 P CB -0.056 31.664 31.700 0.033 0.000 0.787 657 I N -0.401 120.193 120.570 0.039 0.000 2.286 657 I HA -0.137 4.033 4.170 0.000 0.000 0.245 657 I C 2.228 178.375 176.117 0.049 0.000 1.104 657 I CA 1.405 62.742 61.300 0.060 0.000 1.397 657 I CB -1.909 36.159 38.000 0.114 0.000 1.072 657 I HN -0.093 nan 8.210 nan 0.000 0.417 658 A N 1.047 123.889 122.820 0.037 0.000 1.940 658 A HA -0.278 4.042 4.320 0.000 0.000 0.219 658 A C 2.356 179.958 177.584 0.031 0.000 1.176 658 A CA 2.226 54.284 52.037 0.036 0.000 0.631 658 A CB -0.517 18.495 19.000 0.020 0.000 0.814 658 A HN 0.331 nan 8.150 nan 0.000 0.446 659 K N 0.304 120.715 120.400 0.018 0.000 2.002 659 K HA -0.052 4.268 4.320 0.000 0.000 0.209 659 K C 1.648 178.247 176.600 -0.001 0.000 1.048 659 K CA 1.847 58.139 56.287 0.007 0.000 0.930 659 K CB -0.583 31.919 32.500 0.003 0.000 0.714 659 K HN 0.474 nan 8.250 nan 0.000 0.438 660 I N 0.691 121.260 120.570 -0.003 0.000 2.163 660 I HA -0.281 3.889 4.170 0.000 0.000 0.243 660 I C 1.956 178.072 176.117 -0.000 0.000 1.085 660 I CA 0.924 62.209 61.300 -0.024 0.000 1.347 660 I CB -0.330 37.648 38.000 -0.038 0.000 1.044 660 I HN 0.183 nan 8.210 nan 0.000 0.408 661 I N 0.631 121.242 120.570 0.070 0.000 2.252 661 I HA -0.245 3.925 4.170 0.000 0.000 0.245 661 I C 2.278 178.488 176.117 0.154 0.000 1.102 661 I CA 1.575 62.994 61.300 0.197 0.000 1.385 661 I CB -1.651 36.460 38.000 0.185 0.000 1.064 661 I HN 0.324 nan 8.210 nan 0.000 0.414 662 N N 1.260 120.005 118.700 0.075 0.000 2.188 662 N HA -0.180 4.560 4.740 0.000 0.000 0.184 662 N C 1.385 176.893 175.510 -0.003 0.000 1.018 662 N CA 1.346 54.425 53.050 0.049 0.000 0.858 662 N CB 0.022 38.529 38.487 0.033 0.000 0.989 662 N HN 0.188 nan 8.380 nan 0.000 0.426 663 D N 0.047 120.423 120.400 -0.041 0.000 2.144 663 D HA -0.088 4.552 4.640 0.000 0.000 0.200 663 D C 1.494 177.693 176.300 -0.167 0.000 0.978 663 D CA 0.887 54.838 54.000 -0.083 0.000 0.833 663 D CB -0.054 40.696 40.800 -0.082 0.000 0.961 663 D HN 0.405 nan 8.370 nan 0.000 0.470 664 E N -1.121 118.902 120.200 -0.295 0.000 2.216 664 E HA 0.034 4.384 4.350 0.000 0.000 0.192 664 E C 1.139 177.247 176.600 -0.820 0.000 0.973 664 E CA 0.426 56.436 56.400 -0.649 0.000 0.851 664 E CB 0.325 29.417 29.700 -1.015 0.000 0.804 664 E HN 0.326 nan 8.360 nan 0.000 0.477 665 F N -0.564 119.382 119.950 -0.006 0.000 2.819 665 F HA 0.339 4.866 4.527 -0.000 0.000 0.325 665 F C 0.878 176.685 175.800 0.012 0.000 1.041 665 F CA 0.330 58.333 58.000 0.006 0.000 1.184 665 F CB 0.777 39.785 39.000 0.012 0.000 1.019 665 F HN -0.089 nan 8.300 nan 0.000 0.590 666 G N 1.998 110.891 108.800 0.155 0.000 2.879 666 G HA2 -0.150 3.810 3.960 0.000 0.000 0.686 666 G HA3 -0.150 3.810 3.960 0.000 0.000 0.686 666 G C -1.001 173.972 174.900 0.121 0.000 1.115 666 G CA -0.931 44.230 45.100 0.102 0.000 0.770 666 G HN 0.163 nan 8.290 nan 0.000 0.601 667 I N 1.923 122.545 120.570 0.086 0.000 2.355 667 I HA 0.252 4.422 4.170 0.000 0.000 0.288 667 I C 1.379 177.534 176.117 0.063 0.000 0.999 667 I CA -0.588 60.761 61.300 0.082 0.000 1.163 667 I CB 1.685 39.727 38.000 0.070 0.000 1.316 667 I HN 0.909 nan 8.210 nan 0.000 0.454 668 E N 6.255 126.495 120.200 0.066 0.000 2.047 668 E HA -0.104 4.246 4.350 0.000 0.000 0.191 668 E C -0.044 176.584 176.600 0.046 0.000 0.987 668 E CA 1.091 57.521 56.400 0.051 0.000 0.799 668 E CB 0.518 30.248 29.700 0.050 0.000 0.752 668 E HN 0.767 nan 8.360 nan 0.000 0.449 669 E N -1.989 118.245 120.200 0.058 0.000 2.393 669 E HA 0.479 4.830 4.350 0.000 0.000 0.282 669 E C -1.026 175.615 176.600 0.069 0.000 1.096 669 E CA -0.723 55.708 56.400 0.052 0.000 0.866 669 E CB 1.052 30.778 29.700 0.042 0.000 1.232 669 E HN 0.109 nan 8.360 nan 0.000 0.431 670 G N 0.774 109.607 108.800 0.054 0.000 2.659 670 G HA2 0.594 4.554 3.960 0.000 0.000 0.296 670 G HA3 0.594 4.554 3.960 0.000 0.000 0.296 670 G C -1.875 173.049 174.900 0.040 0.000 1.369 670 G CA -0.745 44.388 45.100 0.056 0.000 0.937 670 G HN 0.208 nan 8.290 nan 0.000 0.485 671 L N 1.712 122.959 121.223 0.039 0.000 2.349 671 L HA 0.649 4.989 4.340 0.000 0.000 0.278 671 L C -0.036 176.837 176.870 0.005 0.000 0.996 671 L CA -0.909 53.946 54.840 0.024 0.000 0.825 671 L CB 1.553 43.638 42.059 0.043 0.000 1.243 671 L HN 0.667 nan 8.230 nan 0.000 0.412 672 M N 2.828 122.423 119.600 -0.009 0.000 2.578 672 M HA 0.622 5.102 4.480 0.000 0.000 0.321 672 M C -1.109 175.177 176.300 -0.022 0.000 1.182 672 M CA -0.142 55.146 55.300 -0.019 0.000 0.965 672 M CB 2.062 34.645 32.600 -0.028 0.000 1.694 672 M HN 0.587 nan 8.290 nan 0.000 0.461 673 T N 1.769 116.317 114.554 -0.010 0.000 2.921 673 T HA 0.371 4.721 4.350 0.000 0.000 0.297 673 T C -1.108 173.615 174.700 0.039 0.000 1.013 673 T CA -0.403 61.701 62.100 0.007 0.000 0.990 673 T CB 1.685 70.599 68.868 0.077 0.000 1.023 673 T HN 0.718 nan 8.240 nan 0.000 0.447 674 T N 2.552 117.145 114.554 0.065 0.000 2.792 674 T HA 0.584 4.934 4.350 0.000 0.000 0.280 674 T C -0.717 174.132 174.700 0.248 0.000 0.990 674 T CA -0.457 61.726 62.100 0.138 0.000 0.960 674 T CB 0.549 69.503 68.868 0.144 0.000 0.939 674 T HN 0.329 nan 8.240 nan 0.000 0.439 675 V N 7.841 127.882 119.914 0.210 0.000 2.333 675 V HA 0.494 4.614 4.120 0.000 0.000 0.274 675 V C -0.061 176.140 176.094 0.178 0.000 1.028 675 V CA -0.484 61.940 62.300 0.205 0.000 0.851 675 V CB 0.005 31.896 31.823 0.113 0.000 1.000 675 V HN 1.077 nan 8.190 nan 0.000 0.456 676 H N 1.725 120.837 119.070 0.071 0.000 2.960 676 H HA 0.737 5.293 4.556 0.000 0.000 0.338 676 H C 0.063 175.407 175.328 0.027 0.000 1.261 676 H CA -0.411 55.648 56.048 0.019 0.000 1.136 676 H CB 1.912 31.693 29.762 0.031 0.000 1.875 676 H HN 0.337 nan 8.280 nan 0.000 0.550 677 S N 0.310 115.998 115.700 -0.019 0.000 2.941 677 S HA 0.299 4.769 4.470 0.000 0.000 0.251 677 S C -0.141 174.523 174.600 0.107 0.000 1.029 677 S CA -0.622 57.557 58.200 -0.034 0.000 1.062 677 S CB -0.802 62.391 63.200 -0.013 0.000 0.977 677 S HN 0.526 nan 8.310 nan 0.000 0.552 678 I N 3.116 123.895 120.570 0.348 0.000 2.710 678 I HA 0.050 4.220 4.170 0.000 0.000 0.286 678 I C 1.152 177.368 176.117 0.164 0.000 1.181 678 I CA 0.074 61.520 61.300 0.243 0.000 1.430 678 I CB 0.539 38.661 38.000 0.204 0.000 1.367 678 I HN 0.193 nan 8.210 nan 0.000 0.577 701 G N 1.894 110.686 108.800 -0.013 0.000 2.184 701 G HA2 -0.234 3.726 3.960 0.000 0.000 0.264 701 G HA3 -0.234 3.726 3.960 0.000 0.000 0.264 701 G C -0.179 174.711 174.900 -0.016 0.000 0.975 701 G CA 0.346 45.438 45.100 -0.015 0.000 0.642 701 G HN 0.937 nan 8.290 nan 0.000 0.536 702 N N -0.416 118.275 118.700 -0.015 0.000 2.292 702 N HA 0.660 5.400 4.740 0.000 0.000 0.303 702 N C -0.388 175.113 175.510 -0.015 0.000 1.140 702 N CA -0.508 52.535 53.050 -0.012 0.000 0.788 702 N CB 1.592 40.079 38.487 -0.000 0.000 1.361 702 N HN 0.154 nan 8.380 nan 0.000 0.489 703 I N 2.267 122.830 120.570 -0.012 0.000 2.339 703 I HA 0.418 4.588 4.170 0.000 0.000 0.290 703 I C -0.299 175.858 176.117 0.067 0.000 0.994 703 I CA -0.448 60.848 61.300 -0.006 0.000 1.191 703 I CB 1.044 38.991 38.000 -0.089 0.000 1.343 703 I HN 0.240 nan 8.210 nan 0.000 0.458 704 I N 8.607 129.248 120.570 0.117 0.000 2.439 704 I HA 0.357 4.527 4.170 0.000 0.000 0.285 704 I C -2.352 173.886 176.117 0.202 0.000 1.021 704 I CA -1.916 59.465 61.300 0.135 0.000 1.091 704 I CB 2.097 40.137 38.000 0.067 0.000 1.242 704 I HN 0.286 nan 8.210 nan 0.000 0.439 705 P HA 0.314 nan 4.420 nan 0.000 0.277 705 P C -0.756 176.535 177.300 -0.016 0.000 1.240 705 P CA -0.158 62.961 63.100 0.032 0.000 0.798 705 P CB 1.789 33.514 31.700 0.042 0.000 0.979 706 S N 0.014 115.662 115.700 -0.086 0.000 2.636 706 S HA 0.537 5.007 4.470 0.000 0.000 0.268 706 S C -0.391 174.157 174.600 -0.086 0.000 1.159 706 S CA -0.684 57.489 58.200 -0.045 0.000 0.815 706 S CB 0.540 63.747 63.200 0.012 0.000 1.130 706 S HN 0.558 nan 8.310 nan 0.000 0.471 707 S N 0.313 115.976 115.700 -0.062 0.000 2.681 707 S HA 0.836 5.306 4.470 0.000 0.000 0.270 707 S C -0.069 174.489 174.600 -0.070 0.000 1.209 707 S CA -0.309 57.849 58.200 -0.071 0.000 0.988 707 S CB 1.242 64.411 63.200 -0.051 0.000 1.006 707 S HN 1.395 nan 8.310 nan 0.000 0.558 708 T N -1.482 113.028 114.554 -0.073 0.000 2.942 708 T HA 0.562 4.912 4.350 0.000 0.000 0.327 708 T C 0.469 175.130 174.700 -0.065 0.000 1.360 708 T CA -0.122 61.931 62.100 -0.079 0.000 1.055 708 T CB 1.040 69.846 68.868 -0.103 0.000 1.261 708 T HN 0.899 nan 8.240 nan 0.000 0.485 709 G N 1.076 109.839 108.800 -0.061 0.000 3.126 709 G HA2 0.418 4.378 3.960 0.000 0.000 0.224 709 G HA3 0.418 4.378 3.960 0.000 0.000 0.224 709 G C 1.527 176.394 174.900 -0.054 0.000 1.142 709 G CA 0.682 45.752 45.100 -0.050 0.000 0.759 709 G HN 0.996 nan 8.290 nan 0.000 0.550 710 A N 1.229 124.008 122.820 -0.069 0.000 1.940 710 A HA 0.172 4.492 4.320 0.000 0.000 0.219 710 A C 2.697 180.241 177.584 -0.065 0.000 1.176 710 A CA 2.283 54.275 52.037 -0.075 0.000 0.631 710 A CB -0.503 18.437 19.000 -0.100 0.000 0.814 710 A HN 0.648 nan 8.150 nan 0.000 0.446 711 A N -0.366 122.419 122.820 -0.058 0.000 1.872 711 A HA -0.072 4.248 4.320 0.000 0.000 0.214 711 A C 2.097 179.660 177.584 -0.035 0.000 1.187 711 A CA 1.536 53.545 52.037 -0.046 0.000 0.614 711 A CB -0.381 18.595 19.000 -0.040 0.000 0.826 711 A HN 0.508 nan 8.150 nan 0.000 0.442 712 K N -0.044 120.336 120.400 -0.034 0.000 2.097 712 K HA -0.085 4.235 4.320 0.000 0.000 0.206 712 K C 2.198 178.780 176.600 -0.030 0.000 1.049 712 K CA 1.066 57.337 56.287 -0.028 0.000 0.933 712 K CB -0.360 32.124 32.500 -0.027 0.000 0.717 712 K HN 0.429 nan 8.250 nan 0.000 0.442 713 A N 1.265 124.064 122.820 -0.035 0.000 2.032 713 A HA -0.145 4.175 4.320 0.000 0.000 0.221 713 A C 2.310 179.872 177.584 -0.037 0.000 1.165 713 A CA 1.419 53.434 52.037 -0.037 0.000 0.645 713 A CB -0.709 18.268 19.000 -0.039 0.000 0.807 713 A HN 0.089 nan 8.150 nan 0.000 0.453 714 V N -0.159 119.735 119.914 -0.034 0.000 2.469 714 V HA -0.227 3.893 4.120 0.000 0.000 0.251 714 V C 2.687 178.765 176.094 -0.026 0.000 1.064 714 V CA 1.857 64.141 62.300 -0.028 0.000 1.066 714 V CB -1.353 30.456 31.823 -0.022 0.000 0.667 714 V HN 0.638 nan 8.190 nan 0.000 0.461 715 G N -0.615 108.170 108.800 -0.025 0.000 2.509 715 G HA2 -0.167 3.793 3.960 0.000 0.000 0.218 715 G HA3 -0.167 3.793 3.960 0.000 0.000 0.218 715 G C 1.636 176.517 174.900 -0.032 0.000 1.124 715 G CA 0.317 45.404 45.100 -0.023 0.000 0.776 715 G HN 0.385 nan 8.290 nan 0.000 0.547 716 K N 0.307 120.681 120.400 -0.044 0.000 2.186 716 K HA 0.047 4.367 4.320 0.000 0.000 0.202 716 K C 2.560 179.106 176.600 -0.089 0.000 1.052 716 K CA 1.154 57.402 56.287 -0.066 0.000 0.965 716 K CB -0.160 32.297 32.500 -0.073 0.000 0.746 716 K HN 0.425 nan 8.250 nan 0.000 0.457 717 V N -1.817 118.052 119.914 -0.075 0.000 3.354 717 V HA 0.220 4.340 4.120 0.000 0.000 0.258 717 V C 1.020 177.094 176.094 -0.034 0.000 1.159 717 V CA 0.348 62.603 62.300 -0.075 0.000 1.125 717 V CB -0.167 31.625 31.823 -0.052 0.000 0.774 717 V HN -0.002 nan 8.190 nan 0.000 0.464 718 L N 1.092 122.299 121.223 -0.025 0.000 2.470 718 L HA 0.415 4.755 4.340 0.000 0.000 0.253 718 L C -1.894 174.969 176.870 -0.012 0.000 1.163 718 L CA -1.446 53.388 54.840 -0.010 0.000 0.932 718 L CB 2.006 44.063 42.059 -0.004 0.000 1.213 718 L HN 0.053 nan 8.230 nan 0.000 0.485 719 P HA -0.251 nan 4.420 nan 0.000 0.217 719 P C 1.333 178.630 177.300 -0.005 0.000 1.151 719 P CA 1.238 64.331 63.100 -0.011 0.000 0.849 719 P CB 0.190 31.885 31.700 -0.009 0.000 0.787 720 E N -0.154 120.046 120.200 -0.001 0.000 2.333 720 E HA -0.141 4.209 4.350 0.000 0.000 0.198 720 E C 1.392 177.995 176.600 0.004 0.000 1.007 720 E CA 1.043 57.444 56.400 0.002 0.000 0.845 720 E CB -0.950 28.752 29.700 0.004 0.000 0.766 720 E HN 0.349 nan 8.360 nan 0.000 0.507 721 L N 0.905 122.130 121.223 0.002 0.000 2.728 721 L HA 0.141 4.481 4.340 0.000 0.000 0.238 721 L C 0.859 177.729 176.870 0.000 0.000 1.143 721 L CA -0.538 54.305 54.840 0.005 0.000 0.937 721 L CB 0.205 42.268 42.059 0.006 0.000 1.225 721 L HN -0.014 nan 8.230 nan 0.000 0.507 722 Q N 1.478 121.276 119.800 -0.004 0.000 2.304 722 Q HA 0.086 4.426 4.340 0.000 0.000 0.315 722 Q C 1.279 177.277 176.000 -0.003 0.000 1.075 722 Q CA 1.328 57.126 55.803 -0.007 0.000 0.988 722 Q CB 0.444 29.177 28.738 -0.008 0.000 1.146 722 Q HN 0.377 nan 8.270 nan 0.000 0.383 723 G N 3.954 112.751 108.800 -0.005 0.000 2.175 723 G HA2 -0.354 3.606 3.960 0.000 0.000 0.265 723 G HA3 -0.354 3.606 3.960 0.000 0.000 0.265 723 G C 0.468 175.369 174.900 0.002 0.000 0.979 723 G CA 0.698 45.797 45.100 -0.003 0.000 0.663 723 G HN 0.657 nan 8.290 nan 0.000 0.533 724 K N -0.792 119.610 120.400 0.004 0.000 2.358 724 K HA 0.522 4.842 4.320 0.000 0.000 0.200 724 K C 0.410 177.018 176.600 0.014 0.000 1.030 724 K CA 0.138 56.432 56.287 0.012 0.000 1.097 724 K CB 0.611 33.120 32.500 0.016 0.000 0.862 724 K HN 0.380 nan 8.250 nan 0.000 0.534 725 L N -0.367 120.859 121.223 0.006 0.000 2.472 725 L HA 0.432 4.772 4.340 0.000 0.000 0.260 725 L C -0.542 176.324 176.870 -0.006 0.000 0.963 725 L CA -0.664 54.178 54.840 0.004 0.000 0.829 725 L CB 2.486 44.545 42.059 0.001 0.000 1.348 725 L HN -0.168 nan 8.230 nan 0.000 0.408 726 T N 0.372 114.922 114.554 -0.007 0.000 2.693 726 T HA 0.845 5.195 4.350 0.000 0.000 0.304 726 T C -0.978 173.708 174.700 -0.022 0.000 1.471 726 T CA 0.253 62.342 62.100 -0.018 0.000 0.993 726 T CB 2.056 70.915 68.868 -0.016 0.000 1.554 726 T HN 1.005 nan 8.240 nan 0.000 0.496 727 G N 0.543 109.321 108.800 -0.035 0.000 2.364 727 G HA2 0.579 4.539 3.960 0.000 0.000 0.286 727 G HA3 0.579 4.539 3.960 0.000 0.000 0.286 727 G C -1.647 173.208 174.900 -0.074 0.000 1.241 727 G CA 0.000 45.073 45.100 -0.046 0.000 0.887 727 G HN 1.103 nan 8.290 nan 0.000 0.484 728 M N -1.586 117.950 119.600 -0.107 0.000 3.385 728 M HA 0.973 5.453 4.480 0.000 0.000 0.286 728 M C -0.578 175.602 176.300 -0.201 0.000 1.381 728 M CA -0.851 54.350 55.300 -0.165 0.000 0.813 728 M CB 1.210 33.679 32.600 -0.218 0.000 1.731 728 M HN 2.019 nan 8.290 nan 0.000 0.460 729 A N -0.074 122.584 122.820 -0.270 0.000 2.515 729 A HA 0.914 5.234 4.320 0.000 0.000 0.296 729 A C -2.049 175.354 177.584 -0.303 0.000 1.094 729 A CA -0.518 51.420 52.037 -0.165 0.000 0.718 729 A CB 1.284 20.288 19.000 0.008 0.000 1.307 729 A HN 0.672 nan 8.150 nan 0.000 0.408 730 F N 0.721 120.766 119.950 0.158 0.000 2.499 730 F HA 0.534 5.061 4.527 0.000 0.000 0.333 730 F C 0.437 176.184 175.800 -0.089 0.000 1.138 730 F CA -0.328 57.701 58.000 0.048 0.000 0.945 730 F CB 1.974 40.983 39.000 0.016 0.000 1.181 730 F HN 0.669 nan 8.300 nan 0.000 0.435 731 R N 3.393 123.892 120.500 -0.001 0.000 2.308 731 R HA 0.753 5.093 4.340 0.000 0.000 0.305 731 R C -1.228 174.979 176.300 -0.155 0.000 1.053 731 R CA -0.461 55.417 56.100 -0.370 0.000 0.957 731 R CB 0.958 31.119 30.300 -0.231 0.000 1.022 731 R HN 0.556 nan 8.270 nan 0.000 0.461 732 V N 1.851 121.653 119.914 -0.187 0.000 2.962 732 V HA 0.622 4.742 4.120 0.000 0.000 0.313 732 V C -2.480 173.570 176.094 -0.074 0.000 1.099 732 V CA -2.218 60.030 62.300 -0.087 0.000 0.971 732 V CB 1.966 33.758 31.823 -0.052 0.000 1.028 732 V HN 0.805 nan 8.190 nan 0.000 0.430 733 P HA 0.260 nan 4.420 nan 0.000 0.231 733 P C 0.006 177.294 177.300 -0.021 0.000 1.811 733 P CA 0.310 63.392 63.100 -0.030 0.000 1.051 733 P CB -0.210 31.477 31.700 -0.022 0.000 1.951 734 T N -1.536 113.007 114.554 -0.018 0.000 2.807 734 T HA 0.524 4.874 4.350 0.000 0.000 0.277 734 T C 0.554 175.252 174.700 -0.003 0.000 1.006 734 T CA -0.512 61.584 62.100 -0.007 0.000 1.006 734 T CB 0.530 69.403 68.868 0.008 0.000 1.274 734 T HN 0.227 nan 8.240 nan 0.000 0.569 735 T N -0.818 113.735 114.554 -0.003 0.000 2.680 735 T HA 0.137 4.487 4.350 0.000 0.000 0.314 735 T C 0.234 174.943 174.700 0.014 0.000 1.045 735 T CA -0.457 61.642 62.100 -0.000 0.000 1.025 735 T CB -0.346 68.514 68.868 -0.014 0.000 1.000 735 T HN 0.565 nan 8.240 nan 0.000 0.535 736 D N 0.673 121.088 120.400 0.025 0.000 2.813 736 D HA 0.214 4.854 4.640 0.000 0.000 0.248 736 D C -0.459 175.869 176.300 0.046 0.000 1.254 736 D CA 0.216 54.243 54.000 0.046 0.000 0.921 736 D CB -0.524 40.325 40.800 0.081 0.000 1.118 736 D HN 0.252 nan 8.370 nan 0.000 0.450 737 V N 0.371 120.302 119.914 0.028 0.000 2.577 737 V HA 0.260 4.380 4.120 0.000 0.000 0.303 737 V C 0.186 176.277 176.094 -0.006 0.000 1.042 737 V CA -0.587 61.730 62.300 0.028 0.000 0.872 737 V CB 2.314 34.203 31.823 0.111 0.000 0.998 737 V HN -0.006 nan 8.190 nan 0.000 0.423 738 S N 2.566 118.109 115.700 -0.261 0.000 2.759 738 S HA 0.841 5.311 4.470 0.000 0.000 0.310 738 S C -0.771 173.691 174.600 -0.230 0.000 1.123 738 S CA -0.641 57.372 58.200 -0.312 0.000 0.959 738 S CB 2.322 65.189 63.200 -0.555 0.000 1.172 738 S HN 0.648 nan 8.310 nan 0.000 0.539 739 V N 0.856 120.732 119.914 -0.064 0.000 3.049 739 V HA 0.686 4.806 4.120 0.000 0.000 0.309 739 V C -1.535 174.596 176.094 0.062 0.000 1.148 739 V CA -0.512 61.722 62.300 -0.110 0.000 0.990 739 V CB 2.112 33.502 31.823 -0.722 0.000 1.039 739 V HN 0.632 nan 8.190 nan 0.000 0.430 740 V N 4.387 124.287 119.914 -0.023 0.000 2.435 740 V HA 0.529 4.649 4.120 0.000 0.000 0.290 740 V C -0.699 175.313 176.094 -0.138 0.000 1.030 740 V CA -0.388 61.892 62.300 -0.033 0.000 0.881 740 V CB 1.778 33.568 31.823 -0.055 0.000 0.983 740 V HN 0.921 nan 8.190 nan 0.000 0.445 741 D N 4.756 125.104 120.400 -0.087 0.000 2.464 741 D HA 0.291 4.931 4.640 0.000 0.000 0.243 741 D C -1.091 175.172 176.300 -0.062 0.000 1.104 741 D CA -0.363 53.579 54.000 -0.097 0.000 0.883 741 D CB 1.565 42.327 40.800 -0.062 0.000 1.050 741 D HN 0.345 nan 8.370 nan 0.000 0.524 742 L N 3.469 124.654 121.223 -0.063 0.000 2.280 742 L HA 0.452 4.792 4.340 0.000 0.000 0.287 742 L C -0.577 176.263 176.870 -0.051 0.000 1.023 742 L CA -0.107 54.711 54.840 -0.037 0.000 0.819 742 L CB 1.631 43.684 42.059 -0.010 0.000 1.212 742 L HN 0.122 nan 8.230 nan 0.000 0.420 743 T N 5.578 120.099 114.554 -0.055 0.000 2.801 743 T HA 0.549 4.899 4.350 0.000 0.000 0.306 743 T C -0.323 174.359 174.700 -0.030 0.000 1.020 743 T CA -0.409 61.623 62.100 -0.115 0.000 0.948 743 T CB 0.574 69.363 68.868 -0.131 0.000 0.962 743 T HN 0.471 nan 8.240 nan 0.000 0.465 744 V N 1.400 121.300 119.914 -0.023 0.000 2.769 744 V HA 0.663 4.783 4.120 0.000 0.000 0.312 744 V C -0.396 175.811 176.094 0.189 0.000 1.058 744 V CA -1.357 60.991 62.300 0.081 0.000 0.952 744 V CB 1.758 33.621 31.823 0.067 0.000 1.019 744 V HN 0.592 nan 8.190 nan 0.000 0.445 745 K N 3.086 123.616 120.400 0.215 0.000 2.263 745 K HA 0.585 4.905 4.320 0.000 0.000 0.272 745 K C -1.197 175.485 176.600 0.138 0.000 1.033 745 K CA -0.631 55.793 56.287 0.228 0.000 0.884 745 K CB 1.438 34.028 32.500 0.150 0.000 1.107 745 K HN 0.423 nan 8.250 nan 0.000 0.460 746 L N 2.768 124.068 121.223 0.128 0.000 2.439 746 L HA 0.126 4.466 4.340 0.000 0.000 0.261 746 L C 1.354 178.281 176.870 0.095 0.000 1.153 746 L CA 0.233 55.136 54.840 0.106 0.000 0.808 746 L CB 1.231 43.338 42.059 0.080 0.000 1.126 746 L HN 0.463 nan 8.230 nan 0.000 0.460 747 V N 0.289 120.265 119.914 0.104 0.000 2.331 747 V HA 0.021 4.141 4.120 0.000 0.000 0.242 747 V C 0.886 177.032 176.094 0.086 0.000 1.034 747 V CA 1.058 63.407 62.300 0.082 0.000 1.027 747 V CB -0.292 31.576 31.823 0.075 0.000 0.667 747 V HN 0.642 nan 8.190 nan 0.000 0.457 748 K N 0.343 120.818 120.400 0.124 0.000 2.138 748 K HA 0.651 4.971 4.320 0.000 0.000 0.263 748 K C -0.214 176.463 176.600 0.128 0.000 0.965 748 K CA -0.314 56.049 56.287 0.128 0.000 0.868 748 K CB 1.769 34.364 32.500 0.158 0.000 1.083 748 K HN 0.320 nan 8.250 nan 0.000 0.443 749 A N 1.596 124.471 122.820 0.091 0.000 2.483 749 A HA 0.481 4.801 4.320 0.000 0.000 0.238 749 A C -0.324 177.295 177.584 0.059 0.000 1.070 749 A CA 0.200 52.273 52.037 0.061 0.000 0.770 749 A CB 0.123 19.155 19.000 0.052 0.000 1.008 749 A HN 0.762 nan 8.150 nan 0.000 0.497 750 A N 1.183 123.989 122.820 -0.023 0.000 2.594 750 A HA 0.773 5.093 4.320 0.000 0.000 0.295 750 A C -0.023 177.514 177.584 -0.078 0.000 1.071 750 A CA 0.069 52.045 52.037 -0.101 0.000 0.685 750 A CB 0.699 19.383 19.000 -0.526 0.000 1.285 750 A HN 1.842 nan 8.150 nan 0.000 0.405 751 T N -1.794 112.737 114.554 -0.039 0.000 2.912 751 T HA 0.443 4.793 4.350 0.000 0.000 0.280 751 T C 0.738 175.454 174.700 0.027 0.000 0.989 751 T CA -0.091 62.024 62.100 0.024 0.000 0.995 751 T CB 0.612 69.512 68.868 0.053 0.000 1.077 751 T HN 0.733 nan 8.240 nan 0.000 0.531 752 Y N 0.553 120.835 120.300 -0.030 0.000 2.352 752 Y HA -0.020 4.530 4.550 -0.000 0.000 0.292 752 Y C 1.997 177.919 175.900 0.037 0.000 1.136 752 Y CA 1.487 59.583 58.100 -0.006 0.000 1.227 752 Y CB -0.377 38.095 38.460 0.019 0.000 0.991 752 Y HN 0.705 nan 8.280 nan 0.000 0.545 753 D N -0.060 120.381 120.400 0.068 0.000 2.144 753 D HA -0.157 4.483 4.640 0.000 0.000 0.200 753 D C 1.837 178.137 176.300 -0.001 0.000 0.978 753 D CA 1.448 55.467 54.000 0.032 0.000 0.833 753 D CB -0.104 40.740 40.800 0.072 0.000 0.961 753 D HN 0.548 nan 8.370 nan 0.000 0.470 754 E N 0.414 120.627 120.200 0.020 0.000 2.106 754 E HA -0.097 4.253 4.350 0.000 0.000 0.192 754 E C 2.363 179.047 176.600 0.140 0.000 0.984 754 E CA 0.419 56.879 56.400 0.101 0.000 0.806 754 E CB 0.048 29.854 29.700 0.175 0.000 0.750 754 E HN 0.307 nan 8.360 nan 0.000 0.458 755 I N 1.221 121.740 120.570 -0.085 0.000 2.202 755 I HA -0.281 3.889 4.170 0.000 0.000 0.242 755 I C 2.239 178.253 176.117 -0.172 0.000 1.091 755 I CA 1.235 62.443 61.300 -0.153 0.000 1.368 755 I CB -0.171 37.612 38.000 -0.360 0.000 1.058 755 I HN 0.018 nan 8.210 nan 0.000 0.410 756 K N 1.030 121.292 120.400 -0.230 0.000 2.009 756 K HA -0.164 4.156 4.320 0.000 0.000 0.210 756 K C 2.287 178.843 176.600 -0.074 0.000 1.049 756 K CA 1.641 57.874 56.287 -0.089 0.000 0.929 756 K CB -0.391 32.125 32.500 0.027 0.000 0.714 756 K HN 0.296 nan 8.250 nan 0.000 0.440 757 A N 1.578 124.362 122.820 -0.061 0.000 1.908 757 A HA -0.194 4.126 4.320 0.000 0.000 0.218 757 A C 2.392 179.910 177.584 -0.110 0.000 1.181 757 A CA 2.050 54.035 52.037 -0.087 0.000 0.627 757 A CB -0.846 18.137 19.000 -0.029 0.000 0.818 757 A HN 0.368 nan 8.150 nan 0.000 0.445 758 A N -0.663 122.126 122.820 -0.052 0.000 1.902 758 A HA 0.006 4.326 4.320 0.000 0.000 0.217 758 A C 2.255 179.756 177.584 -0.140 0.000 1.181 758 A CA 1.882 53.878 52.037 -0.070 0.000 0.623 758 A CB -0.905 18.113 19.000 0.030 0.000 0.818 758 A HN 0.409 nan 8.150 nan 0.000 0.443 759 V N 0.197 119.981 119.914 -0.217 0.000 2.270 759 V HA -0.252 3.868 4.120 0.000 0.000 0.245 759 V C 2.503 178.465 176.094 -0.219 0.000 1.043 759 V CA 2.286 64.427 62.300 -0.266 0.000 1.014 759 V CB -0.746 30.712 31.823 -0.609 0.000 0.645 759 V HN 0.681 nan 8.190 nan 0.000 0.447 760 K N 0.506 120.663 120.400 -0.405 0.000 2.089 760 K HA -0.309 4.011 4.320 0.000 0.000 0.210 760 K C 2.274 178.678 176.600 -0.327 0.000 1.048 760 K CA 2.227 58.100 56.287 -0.690 0.000 0.926 760 K CB -0.219 31.683 32.500 -0.998 0.000 0.714 760 K HN 0.420 nan 8.250 nan 0.000 0.448 761 K N 0.328 120.593 120.400 -0.224 0.000 2.009 761 K HA -0.150 4.170 4.320 0.000 0.000 0.210 761 K C 1.862 178.402 176.600 -0.100 0.000 1.049 761 K CA 1.845 58.048 56.287 -0.140 0.000 0.929 761 K CB -0.116 32.317 32.500 -0.112 0.000 0.714 761 K HN 0.039 nan 8.250 nan 0.000 0.440 762 V N 1.599 121.458 119.914 -0.092 0.000 2.469 762 V HA -0.234 3.886 4.120 0.000 0.000 0.251 762 V C 2.344 178.426 176.094 -0.020 0.000 1.064 762 V CA 2.115 64.384 62.300 -0.051 0.000 1.066 762 V CB -0.503 31.293 31.823 -0.046 0.000 0.667 762 V HN 0.595 nan 8.190 nan 0.000 0.461 763 S N -0.311 115.374 115.700 -0.025 0.000 2.522 763 S HA -0.086 4.385 4.470 0.000 0.000 0.227 763 S C 1.507 176.125 174.600 0.031 0.000 0.986 763 S CA 1.080 59.302 58.200 0.038 0.000 0.929 763 S CB -0.258 62.987 63.200 0.076 0.000 0.769 763 S HN 0.773 nan 8.310 nan 0.000 0.529 764 E N 0.744 120.933 120.200 -0.018 0.000 2.460 764 E HA 0.244 4.594 4.350 0.000 0.000 0.200 764 E C 1.364 177.961 176.600 -0.004 0.000 1.011 764 E CA 0.167 56.561 56.400 -0.011 0.000 0.912 764 E CB 0.259 29.933 29.700 -0.044 0.000 0.953 764 E HN 0.611 nan 8.360 nan 0.000 0.494 765 G N 1.362 110.157 108.800 -0.009 0.000 2.783 765 G HA2 -0.009 3.951 3.960 0.000 0.000 0.182 765 G HA3 -0.009 3.951 3.960 0.000 0.000 0.182 765 G C 0.736 175.637 174.900 0.002 0.000 1.516 765 G CA -0.323 44.773 45.100 -0.008 0.000 1.079 765 G HN -0.096 nan 8.290 nan 0.000 0.573 766 K N -0.602 119.796 120.400 -0.003 0.000 2.147 766 K HA 0.051 4.371 4.320 0.000 0.000 0.205 766 K C 2.028 178.630 176.600 0.003 0.000 1.049 766 K CA 0.663 56.949 56.287 -0.001 0.000 0.936 766 K CB -0.232 32.264 32.500 -0.006 0.000 0.722 766 K HN 0.176 nan 8.250 nan 0.000 0.446 767 L N 1.261 122.489 121.223 0.008 0.000 2.682 767 L HA 0.043 4.383 4.340 0.000 0.000 0.240 767 L C 1.915 178.815 176.870 0.050 0.000 1.178 767 L CA -0.015 54.837 54.840 0.019 0.000 0.970 767 L CB -0.269 41.801 42.059 0.019 0.000 1.179 767 L HN 0.130 nan 8.230 nan 0.000 0.435 768 K N 0.836 121.264 120.400 0.047 0.000 2.077 768 K HA -0.243 4.077 4.320 0.000 0.000 0.213 768 K C 0.976 177.643 176.600 0.111 0.000 1.051 768 K CA 2.052 58.387 56.287 0.080 0.000 0.929 768 K CB 0.128 32.658 32.500 0.050 0.000 0.715 768 K HN 0.426 nan 8.250 nan 0.000 0.451 769 D N -0.577 119.825 120.400 0.005 0.000 2.350 769 D HA -0.023 4.617 4.640 0.000 0.000 0.213 769 D C 1.572 177.762 176.300 -0.183 0.000 1.031 769 D CA 0.351 54.246 54.000 -0.174 0.000 0.861 769 D CB 0.590 41.302 40.800 -0.147 0.000 0.926 769 D HN 0.078 nan 8.370 nan 0.000 0.520 770 V N 0.197 120.126 119.914 0.024 0.000 2.581 770 V HA 0.026 4.146 4.120 0.000 0.000 0.240 770 V C 1.004 177.219 176.094 0.203 0.000 1.054 770 V CA 0.489 62.834 62.300 0.075 0.000 1.076 770 V CB 0.714 32.560 31.823 0.039 0.000 0.748 770 V HN -0.106 nan 8.190 nan 0.000 0.474 771 V N 1.816 121.861 119.914 0.219 0.000 2.333 771 V HA 0.694 4.814 4.120 0.000 0.000 0.274 771 V C 0.597 176.839 176.094 0.247 0.000 1.028 771 V CA -0.187 62.236 62.300 0.205 0.000 0.851 771 V CB 0.498 32.392 31.823 0.119 0.000 1.000 771 V HN 0.361 nan 8.190 nan 0.000 0.456 772 G N 3.341 112.222 108.800 0.136 0.000 2.477 772 G HA2 0.543 4.503 3.960 0.000 0.000 0.304 772 G HA3 0.543 4.503 3.960 0.000 0.000 0.304 772 G C -1.584 173.397 174.900 0.134 0.000 1.175 772 G CA -0.327 44.703 45.100 -0.116 0.000 0.907 772 G HN 0.611 nan 8.290 nan 0.000 0.509 773 Y N -0.488 119.814 120.300 0.003 0.000 2.479 773 Y HA 0.600 5.150 4.550 0.000 0.000 0.338 773 Y C -0.450 175.526 175.900 0.126 0.000 1.055 773 Y CA -0.677 57.498 58.100 0.124 0.000 1.023 773 Y CB 2.365 40.887 38.460 0.104 0.000 1.287 773 Y HN 0.835 nan 8.280 nan 0.000 0.447 774 T N 3.560 117.928 114.554 -0.310 0.000 2.843 774 T HA 0.421 4.771 4.350 0.000 0.000 0.302 774 T C -0.800 173.737 174.700 -0.272 0.000 1.232 774 T CA -0.429 61.601 62.100 -0.116 0.000 1.009 774 T CB 1.703 70.614 68.868 0.071 0.000 1.254 774 T HN 0.827 nan 8.240 nan 0.000 0.504 775 E N 0.815 120.987 120.200 -0.046 0.000 2.759 775 E HA 0.186 4.536 4.350 0.000 0.000 0.220 775 E C -0.805 175.816 176.600 0.035 0.000 0.974 775 E CA -0.405 55.996 56.400 0.001 0.000 1.148 775 E CB 0.620 30.380 29.700 0.101 0.000 1.059 775 E HN 0.531 nan 8.360 nan 0.000 0.493 776 D N 0.983 121.401 120.400 0.030 0.000 2.423 776 D HA 0.320 4.960 4.640 0.000 0.000 0.255 776 D C -0.032 176.278 176.300 0.017 0.000 1.174 776 D CA -0.375 53.636 54.000 0.019 0.000 1.008 776 D CB 0.925 41.724 40.800 -0.001 0.000 1.101 776 D HN 0.028 nan 8.370 nan 0.000 0.516 777 A N 0.600 123.419 122.820 -0.003 0.000 2.316 777 A HA 0.498 4.818 4.320 0.000 0.000 0.311 777 A C 0.183 177.736 177.584 -0.052 0.000 1.339 777 A CA -0.504 51.531 52.037 -0.004 0.000 0.960 777 A CB -0.250 18.744 19.000 -0.010 0.000 1.152 777 A HN 0.349 nan 8.150 nan 0.000 0.547 778 V N 1.545 121.424 119.914 -0.058 0.000 3.177 778 V HA 0.915 5.035 4.120 0.000 0.000 0.319 778 V C 0.014 175.956 176.094 -0.255 0.000 1.125 778 V CA -0.438 61.737 62.300 -0.209 0.000 1.029 778 V CB 1.468 33.112 31.823 -0.298 0.000 1.119 778 V HN 1.304 nan 8.190 nan 0.000 0.452 779 V N -0.353 119.319 119.914 -0.403 0.000 2.823 779 V HA 0.617 4.737 4.120 0.000 0.000 0.312 779 V C 1.343 177.088 176.094 -0.582 0.000 1.072 779 V CA 0.252 62.333 62.300 -0.364 0.000 0.937 779 V CB 0.891 32.575 31.823 -0.233 0.000 1.013 779 V HN 1.537 nan 8.190 nan 0.000 0.430 780 S N 2.282 117.659 115.700 -0.538 0.000 2.372 780 S HA -0.239 4.231 4.470 0.000 0.000 0.227 780 S C 1.772 176.227 174.600 -0.243 0.000 1.044 780 S CA 2.171 60.107 58.200 -0.440 0.000 1.050 780 S CB -1.063 62.125 63.200 -0.019 0.000 0.901 780 S HN 1.049 nan 8.310 nan 0.000 0.447 781 S N 1.995 117.568 115.700 -0.212 0.000 2.440 781 S HA -0.106 4.364 4.470 0.000 0.000 0.238 781 S C 1.364 175.801 174.600 -0.271 0.000 1.010 781 S CA 1.215 59.309 58.200 -0.177 0.000 0.972 781 S CB -0.705 62.409 63.200 -0.143 0.000 0.774 781 S HN 0.557 nan 8.310 nan 0.000 0.501 782 D N 0.673 120.784 120.400 -0.481 0.000 2.265 782 D HA -0.081 4.559 4.640 0.000 0.000 0.208 782 D C 0.654 176.530 176.300 -0.707 0.000 0.977 782 D CA 0.949 54.546 54.000 -0.672 0.000 0.871 782 D CB -0.186 40.009 40.800 -1.009 0.000 0.925 782 D HN 0.464 nan 8.370 nan 0.000 0.485 783 F N 0.137 119.976 119.950 -0.185 0.000 2.641 783 F HA 0.248 4.775 4.527 0.000 0.000 0.302 783 F C 0.837 176.595 175.800 -0.069 0.000 1.098 783 F CA -0.482 57.457 58.000 -0.101 0.000 1.318 783 F CB -0.293 38.663 39.000 -0.072 0.000 1.035 783 F HN -0.238 nan 8.300 nan 0.000 0.551 784 L N 0.835 122.055 121.223 -0.005 0.000 2.559 784 L HA 0.190 4.530 4.340 0.000 0.000 0.274 784 L C 1.486 178.263 176.870 -0.155 0.000 1.205 784 L CA 0.791 55.597 54.840 -0.058 0.000 0.907 784 L CB -0.102 41.901 42.059 -0.093 0.000 1.153 784 L HN 0.570 nan 8.230 nan 0.000 0.490 785 G N 1.742 110.355 108.800 -0.311 0.000 2.184 785 G HA2 -0.279 3.681 3.960 0.000 0.000 0.264 785 G HA3 -0.279 3.681 3.960 0.000 0.000 0.264 785 G C 0.280 175.083 174.900 -0.161 0.000 0.975 785 G CA 0.151 44.838 45.100 -0.689 0.000 0.642 785 G HN 0.713 nan 8.290 nan 0.000 0.536 786 D N 0.882 121.325 120.400 0.072 0.000 2.424 786 D HA 0.294 4.934 4.640 0.000 0.000 0.244 786 D C 1.855 178.321 176.300 0.277 0.000 1.134 786 D CA 0.966 55.101 54.000 0.224 0.000 0.881 786 D CB 0.796 41.801 40.800 0.340 0.000 1.191 786 D HN 0.326 nan 8.370 nan 0.000 0.445 787 T N 0.422 115.122 114.554 0.244 0.000 3.107 787 T HA 0.038 4.388 4.350 0.000 0.000 0.249 787 T C 0.703 175.465 174.700 0.105 0.000 1.096 787 T CA -0.001 62.202 62.100 0.171 0.000 1.012 787 T CB -0.155 68.760 68.868 0.079 0.000 0.977 787 T HN 0.354 nan 8.240 nan 0.000 0.527 788 H N 1.020 120.174 119.070 0.141 0.000 2.679 788 H HA 0.413 4.969 4.556 -0.000 0.000 0.369 788 H C 1.437 176.843 175.328 0.130 0.000 1.178 788 H CA 0.193 56.311 56.048 0.117 0.000 1.419 788 H CB 0.799 30.628 29.762 0.112 0.000 1.458 788 H HN 0.027 nan 8.280 nan 0.000 0.605 789 S N -0.298 115.535 115.700 0.221 0.000 2.446 789 S HA 0.000 4.470 4.470 0.000 0.000 0.225 789 S C 0.661 175.357 174.600 0.160 0.000 1.016 789 S CA 1.041 59.343 58.200 0.169 0.000 0.943 789 S CB 0.326 63.589 63.200 0.105 0.000 0.786 789 S HN 0.699 nan 8.310 nan 0.000 0.508 790 T N 0.606 115.261 114.554 0.167 0.000 2.982 790 T HA 0.575 4.925 4.350 0.000 0.000 0.321 790 T C -2.129 172.632 174.700 0.101 0.000 1.229 790 T CA -0.589 61.584 62.100 0.121 0.000 1.044 790 T CB 0.743 69.658 68.868 0.079 0.000 1.184 790 T HN -0.091 nan 8.240 nan 0.000 0.477 791 I N 4.834 125.417 120.570 0.022 0.000 2.420 791 I HA 0.414 4.584 4.170 0.000 0.000 0.282 791 I C -0.363 175.771 176.117 0.028 0.000 1.019 791 I CA -0.558 60.705 61.300 -0.062 0.000 1.130 791 I CB 1.008 38.770 38.000 -0.397 0.000 1.262 791 I HN 0.598 nan 8.210 nan 0.000 0.454 792 F N 5.774 125.703 119.950 -0.034 0.000 2.578 792 F HA 0.118 4.645 4.527 0.000 0.000 0.381 792 F C 0.715 176.451 175.800 -0.107 0.000 1.069 792 F CA 0.324 58.295 58.000 -0.048 0.000 1.231 792 F CB 0.369 39.378 39.000 0.015 0.000 1.086 792 F HN 0.444 nan 8.300 nan 0.000 0.564 793 D N 5.686 125.712 120.400 -0.623 0.000 2.473 793 D HA 0.305 4.945 4.640 0.000 0.000 0.226 793 D C 0.670 176.642 176.300 -0.546 0.000 1.089 793 D CA 0.117 53.913 54.000 -0.340 0.000 0.883 793 D CB 1.468 42.261 40.800 -0.013 0.000 1.029 793 D HN 0.713 nan 8.370 nan 0.000 0.517 794 A N 3.680 126.294 122.820 -0.345 0.000 1.877 794 A HA -0.090 4.230 4.320 0.000 0.000 0.216 794 A C 2.065 179.727 177.584 0.130 0.000 1.186 794 A CA 1.861 53.878 52.037 -0.033 0.000 0.620 794 A CB -0.395 18.628 19.000 0.038 0.000 0.822 794 A HN 0.592 nan 8.150 nan 0.000 0.443 795 A N -0.383 122.466 122.820 0.049 0.000 1.930 795 A HA 0.244 4.564 4.320 0.000 0.000 0.217 795 A C 2.460 180.048 177.584 0.006 0.000 1.175 795 A CA 1.826 53.895 52.037 0.053 0.000 0.627 795 A CB -0.897 18.131 19.000 0.045 0.000 0.815 795 A HN 1.044 nan 8.150 nan 0.000 0.443 796 A N -0.064 122.752 122.820 -0.007 0.000 1.969 796 A HA 0.310 4.630 4.320 0.000 0.000 0.218 796 A C 1.661 179.186 177.584 -0.098 0.000 1.169 796 A CA 1.206 53.223 52.037 -0.033 0.000 0.635 796 A CB -1.226 17.766 19.000 -0.015 0.000 0.810 796 A HN 0.749 nan 8.150 nan 0.000 0.445 797 G N -1.321 107.418 108.800 -0.103 0.000 2.634 797 G HA2 0.453 4.413 3.960 0.000 0.000 0.255 797 G HA3 0.453 4.413 3.960 0.000 0.000 0.255 797 G C -0.478 174.265 174.900 -0.261 0.000 1.205 797 G CA 0.012 45.050 45.100 -0.102 0.000 0.884 797 G HN 0.641 nan 8.290 nan 0.000 0.549 798 I N -1.045 119.350 120.570 -0.291 0.000 2.787 798 I HA 0.332 4.502 4.170 0.000 0.000 0.294 798 I C -1.150 174.789 176.117 -0.297 0.000 1.365 798 I CA -0.709 60.356 61.300 -0.392 0.000 1.029 798 I CB 2.247 40.101 38.000 -0.243 0.000 1.313 798 I HN 0.572 nan 8.210 nan 0.000 0.431 799 Q N 5.168 124.785 119.800 -0.305 0.000 2.316 799 Q HA 0.336 4.676 4.340 0.000 0.000 0.264 799 Q C -0.728 175.218 176.000 -0.090 0.000 0.987 799 Q CA -0.616 55.104 55.803 -0.139 0.000 0.852 799 Q CB 2.157 30.875 28.738 -0.033 0.000 1.287 799 Q HN 0.776 nan 8.270 nan 0.000 0.448 800 L N 2.922 124.121 121.223 -0.040 0.000 2.221 800 L HA 0.284 4.624 4.340 0.000 0.000 0.202 800 L C -0.001 176.914 176.870 0.076 0.000 1.074 800 L CA 1.313 56.174 54.840 0.035 0.000 0.795 800 L CB 0.359 42.493 42.059 0.126 0.000 0.960 800 L HN 0.725 nan 8.230 nan 0.000 0.458 801 S N -3.282 112.489 115.700 0.119 0.000 2.651 801 S HA 0.540 5.010 4.470 0.000 0.000 0.279 801 S C -2.263 172.391 174.600 0.090 0.000 1.148 801 S CA -1.004 57.256 58.200 0.101 0.000 0.837 801 S CB 1.033 64.302 63.200 0.114 0.000 1.138 801 S HN -0.143 nan 8.310 nan 0.000 0.478 802 P HA -0.082 nan 4.420 nan 0.000 0.218 802 P C 0.387 177.714 177.300 0.045 0.000 1.146 802 P CA 1.455 64.580 63.100 0.043 0.000 0.820 802 P CB 0.010 31.733 31.700 0.038 0.000 0.778 803 K N -2.986 117.465 120.400 0.085 0.000 2.478 803 K HA 0.209 4.529 4.320 0.000 0.000 0.205 803 K C -0.453 176.278 176.600 0.219 0.000 1.033 803 K CA -0.292 56.057 56.287 0.104 0.000 1.091 803 K CB 0.509 33.056 32.500 0.078 0.000 0.844 803 K HN 0.018 nan 8.250 nan 0.000 0.507 804 F N 1.320 121.267 119.950 -0.004 0.000 2.745 804 F HA 0.368 4.895 4.527 0.000 0.000 0.343 804 F C -1.405 174.397 175.800 0.003 0.000 1.196 804 F CA -1.393 56.608 58.000 0.001 0.000 1.021 804 F CB 1.240 40.240 39.000 -0.000 0.000 1.297 804 F HN -0.301 nan 8.300 nan 0.000 0.486 805 V N 6.091 125.897 119.914 -0.180 0.000 3.007 805 V HA 0.562 4.682 4.120 0.000 0.000 0.311 805 V C -1.556 174.400 176.094 -0.230 0.000 1.120 805 V CA -0.752 61.441 62.300 -0.178 0.000 0.980 805 V CB 2.286 34.109 31.823 0.000 0.000 1.033 805 V HN 0.697 nan 8.190 nan 0.000 0.429 806 K N 5.785 126.069 120.400 -0.193 0.000 2.265 806 K HA 0.683 5.003 4.320 0.000 0.000 0.267 806 K C -1.621 174.947 176.600 -0.053 0.000 0.994 806 K CA -0.598 55.594 56.287 -0.159 0.000 0.860 806 K CB 1.203 33.588 32.500 -0.192 0.000 1.099 806 K HN 0.719 nan 8.250 nan 0.000 0.448 807 L N 3.740 124.947 121.223 -0.027 0.000 2.342 807 L HA 0.587 4.927 4.340 0.000 0.000 0.271 807 L C -0.732 176.053 176.870 -0.142 0.000 1.008 807 L CA -1.387 53.451 54.840 -0.002 0.000 0.818 807 L CB 2.025 44.188 42.059 0.174 0.000 1.296 807 L HN 0.314 nan 8.230 nan 0.000 0.427 808 V N 1.324 121.046 119.914 -0.321 0.000 2.604 808 V HA 0.857 4.977 4.120 0.000 0.000 0.305 808 V C -0.313 175.481 176.094 -0.500 0.000 1.043 808 V CA -0.471 61.584 62.300 -0.408 0.000 0.888 808 V CB 1.726 33.296 31.823 -0.423 0.000 0.995 808 V HN 0.878 nan 8.190 nan 0.000 0.429 809 A N 3.836 126.394 122.820 -0.436 0.000 2.437 809 A HA 0.781 5.101 4.320 0.000 0.000 0.293 809 A C -1.580 175.832 177.584 -0.287 0.000 1.038 809 A CA -0.595 51.267 52.037 -0.292 0.000 0.708 809 A CB 0.872 19.838 19.000 -0.056 0.000 1.251 809 A HN 0.742 nan 8.150 nan 0.000 0.409 810 W N 0.901 122.125 121.300 -0.127 0.000 2.359 810 W HA 0.658 5.318 4.660 0.000 0.000 0.344 810 W C -0.236 176.314 176.519 0.052 0.000 1.170 810 W CA 0.292 57.569 57.345 -0.114 0.000 1.296 810 W CB 0.910 30.070 29.460 -0.499 0.000 1.197 810 W HN 0.716 nan 8.180 nan 0.000 0.618 811 Y N -0.786 119.618 120.300 0.174 0.000 2.424 811 Y HA 0.261 4.811 4.550 0.000 0.000 0.323 811 Y C -0.951 175.068 175.900 0.198 0.000 1.174 811 Y CA -2.065 56.120 58.100 0.142 0.000 1.060 811 Y CB 0.344 38.870 38.460 0.110 0.000 1.314 811 Y HN 0.411 nan 8.280 nan 0.000 0.439 812 D N 2.548 123.109 120.400 0.268 0.000 2.424 812 D HA 0.017 4.657 4.640 0.000 0.000 0.244 812 D C 0.221 176.664 176.300 0.238 0.000 1.134 812 D CA 0.262 54.393 54.000 0.218 0.000 0.881 812 D CB 0.983 41.958 40.800 0.291 0.000 1.191 812 D HN 0.805 nan 8.370 nan 0.000 0.445 813 N N 2.661 121.450 118.700 0.148 0.000 2.443 813 N HA -0.144 4.596 4.740 0.000 0.000 0.184 813 N C 0.562 176.209 175.510 0.228 0.000 1.037 813 N CA 1.059 54.206 53.050 0.161 0.000 0.896 813 N CB 0.205 38.754 38.487 0.103 0.000 0.959 813 N HN 0.597 nan 8.380 nan 0.000 0.442 814 E N -2.534 117.845 120.200 0.298 0.000 2.608 814 E HA 0.156 4.506 4.350 0.000 0.000 0.204 814 E C 0.755 177.482 176.600 0.211 0.000 0.884 814 E CA -0.185 56.372 56.400 0.261 0.000 1.533 814 E CB 0.018 29.841 29.700 0.205 0.000 1.559 814 E HN 0.121 nan 8.360 nan 0.000 0.864 815 Y N 0.770 121.181 120.300 0.186 0.000 2.200 815 Y HA -0.027 4.523 4.550 -0.000 0.000 0.290 815 Y C 2.376 178.357 175.900 0.135 0.000 1.137 815 Y CA 1.659 59.843 58.100 0.140 0.000 1.163 815 Y CB -0.546 37.989 38.460 0.127 0.000 0.988 815 Y HN 0.152 nan 8.280 nan 0.000 0.518 816 G N -1.480 107.512 108.800 0.320 0.000 2.404 816 G HA2 -0.319 3.641 3.960 0.000 0.000 0.215 816 G HA3 -0.319 3.641 3.960 0.000 0.000 0.215 816 G C 1.580 176.588 174.900 0.180 0.000 1.174 816 G CA 0.839 46.079 45.100 0.234 0.000 0.780 816 G HN 0.428 nan 8.290 nan 0.000 0.537 817 Y N 2.136 122.502 120.300 0.110 0.000 2.128 817 Y HA -0.165 4.385 4.550 -0.000 0.000 0.284 817 Y C 3.133 179.045 175.900 0.020 0.000 1.154 817 Y CA 1.963 60.102 58.100 0.064 0.000 1.149 817 Y CB -0.296 38.213 38.460 0.081 0.000 0.976 817 Y HN 0.224 nan 8.280 nan 0.000 0.505 818 S N -0.841 114.873 115.700 0.024 0.000 2.382 818 S HA -0.187 4.283 4.470 0.000 0.000 0.228 818 S C 1.888 176.401 174.600 -0.146 0.000 1.027 818 S CA 1.694 59.829 58.200 -0.109 0.000 0.991 818 S CB -0.586 62.536 63.200 -0.129 0.000 0.823 818 S HN 0.577 nan 8.310 nan 0.000 0.469 819 T N 2.025 116.528 114.554 -0.085 0.000 2.867 819 T HA 0.004 4.354 4.350 0.000 0.000 0.268 819 T C 1.854 176.492 174.700 -0.103 0.000 1.057 819 T CA 0.803 62.861 62.100 -0.070 0.000 1.136 819 T CB -0.080 68.779 68.868 -0.016 0.000 0.874 819 T HN 0.176 nan 8.240 nan 0.000 0.466 820 R N 0.761 121.176 120.500 -0.142 0.000 2.153 820 R HA 0.146 4.486 4.340 0.000 0.000 0.218 820 R C 2.428 178.594 176.300 -0.224 0.000 1.072 820 R CA 0.403 56.403 56.100 -0.167 0.000 0.990 820 R CB -1.245 28.957 30.300 -0.163 0.000 0.889 820 R HN 0.313 nan 8.270 nan 0.000 0.452 821 V N 0.682 120.408 119.914 -0.313 0.000 2.343 821 V HA -0.181 3.939 4.120 0.000 0.000 0.247 821 V C 2.437 178.428 176.094 -0.171 0.000 1.051 821 V CA 1.473 63.606 62.300 -0.277 0.000 1.036 821 V CB -0.345 31.304 31.823 -0.289 0.000 0.654 821 V HN -0.001 nan 8.190 nan 0.000 0.451 822 V N -0.064 119.764 119.914 -0.144 0.000 2.427 822 V HA -0.205 3.915 4.120 0.000 0.000 0.248 822 V C 2.249 178.286 176.094 -0.096 0.000 1.051 822 V CA 1.927 64.162 62.300 -0.107 0.000 1.048 822 V CB -0.673 31.099 31.823 -0.085 0.000 0.666 822 V HN 0.542 nan 8.190 nan 0.000 0.456 823 D N 0.071 120.413 120.400 -0.098 0.000 2.097 823 D HA -0.157 4.483 4.640 0.000 0.000 0.195 823 D C 1.980 178.232 176.300 -0.080 0.000 0.989 823 D CA 1.148 55.100 54.000 -0.080 0.000 0.827 823 D CB -0.262 40.487 40.800 -0.086 0.000 0.966 823 D HN 0.318 nan 8.370 nan 0.000 0.456 824 L N 0.602 121.758 121.223 -0.112 0.000 2.083 824 L HA -0.120 4.220 4.340 0.000 0.000 0.209 824 L C 2.259 179.048 176.870 -0.136 0.000 1.083 824 L CA 1.108 55.874 54.840 -0.123 0.000 0.752 824 L CB -0.366 41.613 42.059 -0.133 0.000 0.899 824 L HN -0.132 nan 8.230 nan 0.000 0.433 825 V N -0.298 119.539 119.914 -0.129 0.000 2.287 825 V HA -0.305 3.815 4.120 0.000 0.000 0.248 825 V C 2.465 178.484 176.094 -0.124 0.000 1.053 825 V CA 2.119 64.337 62.300 -0.135 0.000 1.027 825 V CB -0.582 31.169 31.823 -0.121 0.000 0.646 825 V HN 0.501 nan 8.190 nan 0.000 0.447 826 E N -0.902 119.245 120.200 -0.088 0.000 2.204 826 E HA -0.243 4.107 4.350 0.000 0.000 0.194 826 E C 2.095 178.657 176.600 -0.063 0.000 0.989 826 E CA 1.290 57.648 56.400 -0.069 0.000 0.824 826 E CB -0.156 29.517 29.700 -0.046 0.000 0.756 826 E HN 0.761 nan 8.360 nan 0.000 0.477 827 H N 0.025 118.998 119.070 -0.162 0.000 2.403 827 H HA 0.000 4.556 4.556 0.000 0.000 0.298 827 H C 1.812 176.999 175.328 -0.234 0.000 1.059 827 H CA 1.007 56.951 56.048 -0.173 0.000 1.363 827 H CB 0.205 29.850 29.762 -0.196 0.000 1.410 827 H HN -0.091 nan 8.280 nan 0.000 0.528 828 V N 0.947 120.631 119.914 -0.383 0.000 2.951 828 V HA 0.107 4.227 4.120 0.000 0.000 0.255 828 V C 1.649 177.603 176.094 -0.233 0.000 1.088 828 V CA 0.535 62.498 62.300 -0.560 0.000 1.109 828 V CB -0.967 30.433 31.823 -0.705 0.000 0.724 828 V HN 0.635 nan 8.190 nan 0.000 0.471 829 A N 0.000 122.712 122.820 -0.180 0.000 2.254 829 A HA 0.000 4.320 4.320 0.000 0.000 0.244 829 A CA 0.000 51.970 52.037 -0.112 0.000 0.836 829 A CB 0.000 18.941 19.000 -0.099 0.000 0.831 829 A HN 0.000 nan 8.150 nan 0.000 0.486