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 3p08_1_B DATA FIRST_RESID 395 DATA SEQUENCE WEIDPKDLTF LKELGTGQFG VVKYGKWRGQ YDVAIKMIKE GSMSEDEFIE DATA SEQUENCE EAKVMMNLSH EKLVQLYGVC TKQRPIFIIT EYMANGCLLN YLREMRHRFQ DATA SEQUENCE TQQLLEMCKD VCEAMEYLES KQFLHRDLAA RNCLVNDQGV VKVSDFGLSR DATA SEQUENCE YVLDDEYTXX XXXXFPVRWS PPEVLMYSKF SSKSDIWAFG VLMWEIYSLG DATA SEQUENCE KMPYERFTNS ETAEHIAQGL RLYRPHLASE KVYTIMYSCW HEKADERPTF DATA SEQUENCE KILLSNILDV MDEE 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 395 W HA 0.000 nan 4.660 nan 0.000 0.303 395 W C 0.000 176.492 176.519 -0.045 0.000 1.175 395 W CA 0.000 57.324 57.345 -0.035 0.000 1.226 395 W CB 0.000 29.423 29.460 -0.062 0.000 1.126 396 E N 2.637 122.492 120.200 -0.575 0.000 2.331 396 E HA 0.552 4.903 4.350 0.002 0.000 0.272 396 E C -0.771 175.718 176.600 -0.186 0.000 1.036 396 E CA -0.112 56.084 56.400 -0.340 0.000 0.864 396 E CB 0.771 30.187 29.700 -0.473 0.000 1.035 396 E HN 0.254 nan 8.360 nan 0.000 0.408 397 I N 3.012 123.505 120.570 -0.128 0.000 2.509 397 I HA 0.191 4.362 4.170 0.002 0.000 0.293 397 I C -0.821 175.297 176.117 0.002 0.000 1.020 397 I CA -0.942 60.337 61.300 -0.036 0.000 1.088 397 I CB 1.907 39.839 38.000 -0.113 0.000 1.267 397 I HN 0.485 nan 8.210 nan 0.000 0.430 398 D N 8.128 128.579 120.400 0.086 0.000 2.325 398 D HA 0.220 4.861 4.640 0.002 0.000 0.251 398 D C -1.796 174.607 176.300 0.171 0.000 1.196 398 D CA -2.077 51.980 54.000 0.095 0.000 0.866 398 D CB 1.549 42.392 40.800 0.071 0.000 1.101 398 D HN 0.149 nan 8.370 nan 0.000 0.476 399 P HA -0.089 nan 4.420 nan 0.000 0.228 399 P C 0.616 177.996 177.300 0.132 0.000 1.151 399 P CA 0.965 64.214 63.100 0.249 0.000 0.770 399 P CB 0.229 32.101 31.700 0.288 0.000 0.786 400 K N -0.704 119.756 120.400 0.100 0.000 2.432 400 K HA -0.030 4.291 4.320 0.002 0.000 0.196 400 K C 0.962 177.597 176.600 0.057 0.000 1.038 400 K CA 0.640 56.960 56.287 0.055 0.000 0.986 400 K CB -0.173 32.347 32.500 0.033 0.000 0.782 400 K HN 0.159 nan 8.250 nan 0.000 0.485 401 D N 0.820 121.288 120.400 0.113 0.000 2.349 401 D HA 0.002 4.643 4.640 0.002 0.000 0.224 401 D C 0.143 176.545 176.300 0.170 0.000 1.029 401 D CA 0.538 54.611 54.000 0.122 0.000 0.879 401 D CB 0.243 41.151 40.800 0.180 0.000 0.906 401 D HN 0.148 nan 8.370 nan 0.000 0.528 402 L N 1.389 122.702 121.223 0.151 0.000 2.265 402 L HA 0.226 4.567 4.340 0.002 0.000 0.288 402 L C 0.676 177.554 176.870 0.014 0.000 1.058 402 L CA -0.180 54.724 54.840 0.106 0.000 0.809 402 L CB 1.284 43.381 42.059 0.064 0.000 1.179 402 L HN -0.117 nan 8.230 nan 0.000 0.429 403 T N -1.557 113.001 114.554 0.007 0.000 2.907 403 T HA 0.589 4.940 4.350 0.002 0.000 0.290 403 T C -0.006 174.704 174.700 0.017 0.000 1.066 403 T CA -0.691 61.348 62.100 -0.101 0.000 1.012 403 T CB 1.316 70.063 68.868 -0.202 0.000 1.184 403 T HN 0.322 nan 8.240 nan 0.000 0.522 404 F N -0.523 119.444 119.950 0.028 0.000 2.969 404 F HA -0.140 4.388 4.527 0.002 0.000 0.273 404 F C 0.235 176.095 175.800 0.099 0.000 0.986 404 F CA -0.361 57.687 58.000 0.079 0.000 0.926 404 F CB -1.842 37.244 39.000 0.143 0.000 0.887 404 F HN 0.493 nan 8.300 nan 0.000 0.816 405 L N 1.330 122.637 121.223 0.141 0.000 2.477 405 L HA 0.224 4.565 4.340 0.002 0.000 0.272 405 L C 0.612 177.576 176.870 0.157 0.000 1.157 405 L CA 0.631 55.530 54.840 0.100 0.000 0.889 405 L CB 0.638 42.704 42.059 0.012 0.000 1.158 405 L HN 0.238 nan 8.230 nan 0.000 0.473 406 K N 2.689 123.216 120.400 0.212 0.000 2.443 406 K HA 0.513 4.834 4.320 0.002 0.000 0.251 406 K C -1.216 175.463 176.600 0.132 0.000 0.972 406 K CA -0.982 55.409 56.287 0.173 0.000 0.833 406 K CB 2.295 34.900 32.500 0.175 0.000 1.317 406 K HN 0.327 nan 8.250 nan 0.000 0.441 407 E N 2.043 122.296 120.200 0.087 0.000 2.114 407 E HA 0.356 4.707 4.350 0.002 0.000 0.266 407 E C -1.068 175.574 176.600 0.071 0.000 0.896 407 E CA -0.272 56.176 56.400 0.080 0.000 0.750 407 E CB 1.013 30.751 29.700 0.062 0.000 1.121 407 E HN 0.256 nan 8.360 nan 0.000 0.413 408 L N 1.582 122.858 121.223 0.089 0.000 2.334 408 L HA 0.675 5.016 4.340 0.002 0.000 0.273 408 L C 0.848 177.775 176.870 0.096 0.000 1.013 408 L CA -1.355 53.532 54.840 0.077 0.000 0.816 408 L CB 1.864 43.971 42.059 0.080 0.000 1.278 408 L HN 0.594 nan 8.230 nan 0.000 0.431 409 G N -0.137 108.708 108.800 0.075 0.000 2.467 409 G HA2 0.406 4.367 3.960 0.002 0.000 0.257 409 G HA3 0.406 4.367 3.960 0.002 0.000 0.257 409 G C -0.574 174.377 174.900 0.085 0.000 1.227 409 G CA 0.005 45.149 45.100 0.073 0.000 0.835 409 G HN 0.456 nan 8.290 nan 0.000 0.556 410 T N 0.210 114.813 114.554 0.081 0.000 3.011 410 T HA 0.603 4.954 4.350 0.002 0.000 0.303 410 T C 0.566 175.300 174.700 0.057 0.000 0.997 410 T CA 1.296 63.441 62.100 0.075 0.000 1.007 410 T CB 0.261 69.181 68.868 0.086 0.000 1.017 410 T HN 2.225 nan 8.240 nan 0.000 0.443 411 G N 3.720 112.545 108.800 0.041 0.000 2.645 411 G HA2 -0.264 3.697 3.960 0.002 0.000 0.246 411 G HA3 -0.264 3.697 3.960 0.002 0.000 0.246 411 G C 0.581 175.440 174.900 -0.067 0.000 1.322 411 G CA 0.813 45.919 45.100 0.010 0.000 0.898 411 G HN 0.852 nan 8.290 nan 0.000 0.573 412 Q N -1.674 118.027 119.800 -0.166 0.000 2.083 412 Q HA 0.127 4.468 4.340 0.002 0.000 0.198 412 Q C 1.901 177.552 176.000 -0.582 0.000 0.969 412 Q CA 2.156 57.676 55.803 -0.472 0.000 0.838 412 Q CB -0.055 28.255 28.738 -0.714 0.000 0.900 412 Q HN 0.583 nan 8.270 nan 0.000 0.436 413 F N -1.432 118.546 119.950 0.046 0.000 2.817 413 F HA 0.354 4.883 4.527 0.002 0.000 0.333 413 F C 0.880 176.712 175.800 0.052 0.000 1.085 413 F CA -0.099 57.927 58.000 0.043 0.000 1.170 413 F CB 0.263 39.285 39.000 0.037 0.000 1.066 413 F HN -0.043 nan 8.300 nan 0.000 0.564 414 G N 1.085 109.995 108.800 0.183 0.000 2.594 414 G HA2 0.457 4.418 3.960 0.002 0.000 0.243 414 G HA3 0.457 4.418 3.960 0.002 0.000 0.243 414 G C -0.814 174.162 174.900 0.127 0.000 1.229 414 G CA -0.050 45.137 45.100 0.146 0.000 0.843 414 G HN -0.055 nan 8.290 nan 0.000 0.578 415 V N 0.451 120.438 119.914 0.121 0.000 2.888 415 V HA 0.567 4.688 4.120 0.002 0.000 0.309 415 V C -0.457 175.709 176.094 0.119 0.000 1.114 415 V CA -0.754 61.614 62.300 0.114 0.000 0.940 415 V CB 1.907 33.792 31.823 0.104 0.000 1.021 415 V HN 0.607 nan 8.190 nan 0.000 0.426 416 V N 2.447 122.444 119.914 0.137 0.000 2.656 416 V HA 0.539 4.660 4.120 0.002 0.000 0.307 416 V C -0.384 175.803 176.094 0.156 0.000 1.051 416 V CA -1.030 61.370 62.300 0.166 0.000 0.893 416 V CB 2.183 34.158 31.823 0.253 0.000 0.999 416 V HN 0.857 nan 8.190 nan 0.000 0.426 417 K N 3.531 124.009 120.400 0.130 0.000 2.285 417 K HA 0.353 4.674 4.320 0.002 0.000 0.286 417 K C -1.137 175.544 176.600 0.135 0.000 1.072 417 K CA -0.128 56.220 56.287 0.102 0.000 0.913 417 K CB 0.296 32.815 32.500 0.032 0.000 1.067 417 K HN 0.612 nan 8.250 nan 0.000 0.479 418 Y N 2.508 122.805 120.300 -0.004 0.000 2.420 418 Y HA 0.696 5.247 4.550 0.001 0.000 0.334 418 Y C 0.040 175.920 175.900 -0.034 0.000 1.094 418 Y CA -0.239 57.819 58.100 -0.070 0.000 1.126 418 Y CB 1.638 39.968 38.460 -0.216 0.000 1.217 418 Y HN 0.652 nan 8.280 nan 0.000 0.462 419 G N 4.064 112.322 108.800 -0.904 0.000 2.695 419 G HA2 0.419 4.380 3.960 0.002 0.000 0.290 419 G HA3 0.419 4.380 3.960 0.002 0.000 0.290 419 G C -2.167 172.235 174.900 -0.829 0.000 1.410 419 G CA -1.266 43.434 45.100 -0.668 0.000 0.844 419 G HN 0.630 nan 8.290 nan 0.000 0.478 420 K N -0.246 119.993 120.400 -0.269 0.000 2.206 420 K HA 0.469 4.790 4.320 0.002 0.000 0.264 420 K C -1.558 175.130 176.600 0.146 0.000 0.967 420 K CA -0.779 55.499 56.287 -0.015 0.000 0.844 420 K CB 1.611 34.225 32.500 0.189 0.000 1.099 420 K HN 0.465 nan 8.250 nan 0.000 0.441 421 W N 4.963 126.254 121.300 -0.014 0.000 2.429 421 W HA 0.324 4.984 4.660 0.001 0.000 0.314 421 W C -0.274 176.269 176.519 0.039 0.000 1.062 421 W CA -0.736 56.602 57.345 -0.012 0.000 1.211 421 W CB 0.684 30.102 29.460 -0.070 0.000 1.305 421 W HN 0.765 nan 8.180 nan 0.000 0.476 422 R N 4.419 124.680 120.500 -0.398 0.000 3.627 422 R HA -0.224 4.117 4.340 0.002 0.000 0.281 422 R C 1.186 177.384 176.300 -0.170 0.000 1.140 422 R CA 1.233 57.060 56.100 -0.456 0.000 0.761 422 R CB -1.721 28.020 30.300 -0.932 0.000 1.181 422 R HN 1.374 nan 8.270 nan 0.000 0.472 423 G N -0.925 107.852 108.800 -0.037 0.000 2.245 423 G HA2 -0.384 3.577 3.960 0.002 0.000 0.264 423 G HA3 -0.384 3.577 3.960 0.002 0.000 0.264 423 G C 0.523 175.442 174.900 0.031 0.000 0.985 423 G CA 0.875 45.992 45.100 0.027 0.000 0.625 423 G HN 0.519 nan 8.290 nan 0.000 0.536 424 Q N -1.589 118.221 119.800 0.018 0.000 1.988 424 Q HA 0.280 4.621 4.340 0.002 0.000 0.202 424 Q C -0.733 175.122 176.000 -0.242 0.000 0.760 424 Q CA -0.156 55.583 55.803 -0.107 0.000 0.940 424 Q CB 1.124 29.733 28.738 -0.215 0.000 1.214 424 Q HN 0.545 nan 8.270 nan 0.000 0.432 425 Y N 1.044 121.318 120.300 -0.043 0.000 2.328 425 Y HA 0.269 4.820 4.550 0.002 0.000 0.337 425 Y C -0.259 175.680 175.900 0.066 0.000 0.966 425 Y CA -1.221 56.877 58.100 -0.004 0.000 1.136 425 Y CB 1.119 39.519 38.460 -0.101 0.000 1.170 425 Y HN -0.106 nan 8.280 nan 0.000 0.470 426 D N 3.933 124.469 120.400 0.227 0.000 2.343 426 D HA 0.281 4.922 4.640 0.002 0.000 0.255 426 D C -0.361 176.119 176.300 0.301 0.000 1.187 426 D CA 0.228 54.363 54.000 0.224 0.000 0.875 426 D CB 1.315 42.348 40.800 0.388 0.000 1.136 426 D HN 0.355 nan 8.370 nan 0.000 0.469 427 V N -1.026 118.936 119.914 0.080 0.000 2.914 427 V HA 0.892 5.013 4.120 0.002 0.000 0.314 427 V C -0.386 175.785 176.094 0.128 0.000 1.084 427 V CA -1.200 61.223 62.300 0.205 0.000 0.963 427 V CB 1.797 33.724 31.823 0.174 0.000 1.025 427 V HN 0.508 nan 8.190 nan 0.000 0.432 428 A N 3.924 126.891 122.820 0.246 0.000 2.312 428 A HA 0.905 5.226 4.320 0.002 0.000 0.328 428 A C -0.469 177.180 177.584 0.109 0.000 1.158 428 A CA -0.746 51.420 52.037 0.215 0.000 0.821 428 A CB 0.654 19.816 19.000 0.270 0.000 1.170 428 A HN 0.925 nan 8.150 nan 0.000 0.490 429 I N 1.740 122.349 120.570 0.065 0.000 2.362 429 I HA 0.347 4.518 4.170 0.002 0.000 0.289 429 I C -0.210 175.933 176.117 0.042 0.000 0.994 429 I CA -0.238 61.075 61.300 0.022 0.000 1.158 429 I CB 1.765 39.698 38.000 -0.112 0.000 1.315 429 I HN 0.608 nan 8.210 nan 0.000 0.451 430 K N 6.631 127.082 120.400 0.084 0.000 2.316 430 K HA 0.697 5.018 4.320 0.002 0.000 0.251 430 K C -1.045 175.621 176.600 0.110 0.000 0.934 430 K CA -0.726 55.607 56.287 0.077 0.000 0.802 430 K CB 2.703 35.241 32.500 0.062 0.000 1.171 430 K HN 0.457 nan 8.250 nan 0.000 0.426 431 M N 2.175 121.820 119.600 0.073 0.000 2.478 431 M HA 0.376 4.857 4.480 0.002 0.000 0.327 431 M C -0.587 175.729 176.300 0.027 0.000 1.187 431 M CA -0.977 54.367 55.300 0.073 0.000 1.022 431 M CB 1.012 33.642 32.600 0.049 0.000 1.629 431 M HN 0.342 nan 8.290 nan 0.000 0.461 432 I N 3.034 123.592 120.570 -0.019 0.000 2.331 432 I HA 0.183 4.354 4.170 0.002 0.000 0.292 432 I C 0.159 176.231 176.117 -0.075 0.000 0.998 432 I CA -0.451 60.803 61.300 -0.076 0.000 1.267 432 I CB 0.874 38.734 38.000 -0.232 0.000 1.386 432 I HN 0.381 nan 8.210 nan 0.000 0.476 433 K N 6.097 126.467 120.400 -0.050 0.000 2.473 433 K HA -0.030 4.291 4.320 0.002 0.000 0.277 433 K C 0.053 176.617 176.600 -0.060 0.000 1.052 433 K CA 0.328 56.589 56.287 -0.044 0.000 1.114 433 K CB 0.106 32.587 32.500 -0.032 0.000 0.869 433 K HN 0.556 nan 8.250 nan 0.000 0.481 434 E N 0.344 120.513 120.200 -0.051 0.000 2.384 434 E HA 0.055 4.406 4.350 0.002 0.000 0.266 434 E C 0.996 177.570 176.600 -0.043 0.000 1.012 434 E CA 0.674 57.042 56.400 -0.054 0.000 0.901 434 E CB 0.352 30.029 29.700 -0.038 0.000 0.967 434 E HN 0.786 nan 8.360 nan 0.000 0.435 435 G N 2.313 111.085 108.800 -0.046 0.000 2.184 435 G HA2 -0.384 3.577 3.960 0.002 0.000 0.264 435 G HA3 -0.384 3.577 3.960 0.002 0.000 0.264 435 G C 1.018 175.903 174.900 -0.024 0.000 0.975 435 G CA 0.760 45.842 45.100 -0.031 0.000 0.642 435 G HN 0.610 nan 8.290 nan 0.000 0.536 436 S N -1.393 114.290 115.700 -0.028 0.000 2.522 436 S HA 0.579 5.050 4.470 0.002 0.000 0.227 436 S C 0.786 175.382 174.600 -0.007 0.000 0.986 436 S CA 1.249 59.439 58.200 -0.017 0.000 0.929 436 S CB 0.371 63.560 63.200 -0.017 0.000 0.769 436 S HN 0.717 nan 8.310 nan 0.000 0.529 437 M N 1.820 121.415 119.600 -0.008 0.000 2.470 437 M HA 0.358 4.839 4.480 0.002 0.000 0.285 437 M C -1.032 175.275 176.300 0.012 0.000 1.213 437 M CA -0.410 54.900 55.300 0.017 0.000 0.901 437 M CB 2.347 34.982 32.600 0.058 0.000 1.718 437 M HN 0.245 nan 8.290 nan 0.000 0.469 438 S N 0.965 116.680 115.700 0.025 0.000 2.592 438 S HA 0.178 4.649 4.470 0.002 0.000 0.271 438 S C 0.689 175.322 174.600 0.055 0.000 1.326 438 S CA -0.291 57.923 58.200 0.023 0.000 1.024 438 S CB 1.381 64.591 63.200 0.017 0.000 0.921 438 S HN 0.921 nan 8.310 nan 0.000 0.527 439 E N 0.992 121.218 120.200 0.043 0.000 2.058 439 E HA -0.227 4.124 4.350 0.002 0.000 0.194 439 E C 0.878 177.547 176.600 0.114 0.000 0.997 439 E CA 1.767 58.215 56.400 0.079 0.000 0.801 439 E CB -0.158 29.570 29.700 0.047 0.000 0.746 439 E HN 0.777 nan 8.360 nan 0.000 0.450 440 D N 0.173 120.605 120.400 0.053 0.000 2.117 440 D HA -0.163 4.478 4.640 0.002 0.000 0.197 440 D C 1.733 178.031 176.300 -0.005 0.000 0.987 440 D CA 0.933 54.940 54.000 0.012 0.000 0.829 440 D CB -0.217 40.580 40.800 -0.005 0.000 0.961 440 D HN 0.277 nan 8.370 nan 0.000 0.460 441 E N -0.873 119.341 120.200 0.024 0.000 2.150 441 E HA -0.145 4.206 4.350 0.002 0.000 0.193 441 E C 1.770 178.388 176.600 0.029 0.000 0.985 441 E CA 0.352 56.760 56.400 0.012 0.000 0.814 441 E CB -0.075 29.640 29.700 0.025 0.000 0.752 441 E HN 0.220 nan 8.360 nan 0.000 0.466 442 F N 0.626 120.540 119.950 -0.060 0.000 2.163 442 F HA -0.064 4.465 4.527 0.003 0.000 0.297 442 F C 1.735 177.483 175.800 -0.086 0.000 1.094 442 F CA 1.137 59.100 58.000 -0.062 0.000 1.290 442 F CB -0.046 38.924 39.000 -0.049 0.000 1.017 442 F HN -0.037 nan 8.300 nan 0.000 0.483 443 I N 0.991 121.442 120.570 -0.198 0.000 2.202 443 I HA -0.275 3.896 4.170 0.002 0.000 0.242 443 I C 2.484 178.333 176.117 -0.446 0.000 1.091 443 I CA 1.704 62.778 61.300 -0.377 0.000 1.368 443 I CB -0.702 37.146 38.000 -0.253 0.000 1.058 443 I HN 0.280 nan 8.210 nan 0.000 0.410 444 E N 1.196 121.211 120.200 -0.308 0.000 2.058 444 E HA -0.282 4.069 4.350 0.002 0.000 0.194 444 E C 1.875 178.338 176.600 -0.227 0.000 0.997 444 E CA 1.452 57.699 56.400 -0.255 0.000 0.801 444 E CB -0.497 29.105 29.700 -0.163 0.000 0.746 444 E HN 0.507 nan 8.360 nan 0.000 0.450 445 E N 0.804 120.869 120.200 -0.226 0.000 2.077 445 E HA -0.184 4.167 4.350 0.002 0.000 0.193 445 E C 2.236 178.684 176.600 -0.253 0.000 0.989 445 E CA 0.970 57.262 56.400 -0.180 0.000 0.800 445 E CB -0.177 29.436 29.700 -0.145 0.000 0.746 445 E HN 0.440 nan 8.360 nan 0.000 0.452 446 A N 1.689 124.230 122.820 -0.464 0.000 1.908 446 A HA -0.246 4.075 4.320 0.002 0.000 0.218 446 A C 1.984 179.414 177.584 -0.256 0.000 1.181 446 A CA 1.636 53.407 52.037 -0.444 0.000 0.627 446 A CB -0.318 18.288 19.000 -0.655 0.000 0.818 446 A HN 0.073 nan 8.150 nan 0.000 0.445 447 K N -0.510 119.728 120.400 -0.269 0.000 2.026 447 K HA -0.076 4.245 4.320 0.002 0.000 0.208 447 K C 1.871 178.406 176.600 -0.108 0.000 1.048 447 K CA 1.444 57.618 56.287 -0.188 0.000 0.929 447 K CB -0.396 31.941 32.500 -0.271 0.000 0.713 447 K HN 0.311 nan 8.250 nan 0.000 0.439 448 V N 1.501 121.357 119.914 -0.098 0.000 2.287 448 V HA -0.292 3.829 4.120 0.002 0.000 0.248 448 V C 2.258 178.308 176.094 -0.073 0.000 1.053 448 V CA 1.842 64.118 62.300 -0.039 0.000 1.027 448 V CB -0.414 31.442 31.823 0.055 0.000 0.646 448 V HN 0.352 nan 8.190 nan 0.000 0.447 449 M N -1.465 118.078 119.600 -0.097 0.000 2.229 449 M HA -0.151 4.330 4.480 0.002 0.000 0.264 449 M C 2.224 178.492 176.300 -0.053 0.000 1.063 449 M CA 1.841 57.077 55.300 -0.106 0.000 1.114 449 M CB -0.295 32.212 32.600 -0.156 0.000 1.387 449 M HN 0.277 nan 8.290 nan 0.000 0.420 450 M N -0.369 119.199 119.600 -0.055 0.000 2.319 450 M HA -0.122 4.359 4.480 0.002 0.000 0.265 450 M C 1.131 177.443 176.300 0.020 0.000 1.068 450 M CA 0.951 56.244 55.300 -0.013 0.000 1.118 450 M CB -0.205 32.401 32.600 0.010 0.000 1.395 450 M HN 0.213 nan 8.290 nan 0.000 0.435 451 N N 0.527 119.235 118.700 0.013 0.000 2.521 451 N HA 0.082 4.823 4.740 0.002 0.000 0.188 451 N C -0.069 175.483 175.510 0.070 0.000 1.146 451 N CA 0.570 53.642 53.050 0.037 0.000 0.893 451 N CB 0.027 38.527 38.487 0.022 0.000 0.975 451 N HN 0.344 nan 8.380 nan 0.000 0.451 452 L N 1.223 122.479 121.223 0.054 0.000 2.328 452 L HA 0.195 4.536 4.340 0.002 0.000 0.280 452 L C -0.086 176.845 176.870 0.103 0.000 1.111 452 L CA -0.090 54.837 54.840 0.145 0.000 0.909 452 L CB 0.324 42.375 42.059 -0.014 0.000 1.277 452 L HN -0.228 nan 8.230 nan 0.000 0.433 453 S N 2.163 117.909 115.700 0.076 0.000 2.520 453 S HA 0.443 4.914 4.470 0.002 0.000 0.324 453 S C -0.786 173.535 174.600 -0.464 0.000 1.069 453 S CA -0.441 57.691 58.200 -0.112 0.000 1.121 453 S CB 0.450 63.642 63.200 -0.014 0.000 0.971 453 S HN 0.454 nan 8.310 nan 0.000 0.463 454 H N 2.124 120.841 119.070 -0.588 0.000 2.974 454 H HA 0.158 4.715 4.556 0.002 0.000 0.366 454 H C 0.585 175.733 175.328 -0.300 0.000 1.155 454 H CA -0.496 55.169 56.048 -0.638 0.000 1.186 454 H CB 1.624 30.787 29.762 -0.998 0.000 1.799 454 H HN 0.709 nan 8.280 nan 0.000 0.541 455 E N 2.137 121.992 120.200 -0.576 0.000 2.333 455 E HA -0.116 4.235 4.350 0.002 0.000 0.198 455 E C 0.294 176.826 176.600 -0.113 0.000 1.007 455 E CA 0.797 57.027 56.400 -0.283 0.000 0.845 455 E CB 0.260 29.792 29.700 -0.279 0.000 0.766 455 E HN 0.210 nan 8.360 nan 0.000 0.507 456 K N 0.490 120.912 120.400 0.037 0.000 2.373 456 K HA 0.301 4.622 4.320 0.002 0.000 0.202 456 K C 0.037 176.677 176.600 0.066 0.000 1.025 456 K CA -0.025 56.329 56.287 0.112 0.000 1.115 456 K CB 0.693 33.302 32.500 0.182 0.000 0.858 456 K HN 0.192 nan 8.250 nan 0.000 0.525 457 L N 1.380 122.620 121.223 0.028 0.000 2.309 457 L HA 0.293 4.634 4.340 0.002 0.000 0.282 457 L C -0.078 176.837 176.870 0.074 0.000 1.036 457 L CA -1.020 53.819 54.840 -0.001 0.000 0.806 457 L CB 1.978 43.957 42.059 -0.134 0.000 1.220 457 L HN -0.290 nan 8.230 nan 0.000 0.429 458 V N 3.961 123.974 119.914 0.165 0.000 2.450 458 V HA -0.006 4.115 4.120 0.002 0.000 0.281 458 V C 0.418 176.542 176.094 0.050 0.000 1.019 458 V CA -0.400 61.957 62.300 0.094 0.000 1.062 458 V CB 0.499 32.374 31.823 0.087 0.000 0.979 458 V HN 0.650 nan 8.190 nan 0.000 0.477 459 Q N 3.239 122.977 119.800 -0.104 0.000 2.314 459 Q HA 0.302 4.643 4.340 0.002 0.000 0.258 459 Q C -0.368 175.358 176.000 -0.457 0.000 0.954 459 Q CA -0.527 55.126 55.803 -0.251 0.000 0.890 459 Q CB 1.637 30.178 28.738 -0.328 0.000 1.210 459 Q HN 0.616 nan 8.270 nan 0.000 0.410 460 L N 2.797 123.823 121.223 -0.329 0.000 2.276 460 L HA 0.154 4.495 4.340 0.002 0.000 0.286 460 L C -0.213 176.469 176.870 -0.313 0.000 1.061 460 L CA 0.391 55.037 54.840 -0.322 0.000 0.807 460 L CB 0.405 42.333 42.059 -0.219 0.000 1.177 460 L HN 0.588 nan 8.230 nan 0.000 0.429 461 Y N 3.994 124.190 120.300 -0.173 0.000 2.509 461 Y HA 0.508 5.059 4.550 0.001 0.000 0.270 461 Y C 1.396 177.057 175.900 -0.399 0.000 1.103 461 Y CA 0.111 58.021 58.100 -0.316 0.000 1.278 461 Y CB 0.685 38.784 38.460 -0.602 0.000 1.087 461 Y HN 0.769 nan 8.280 nan 0.000 0.542 462 G N -0.213 108.479 108.800 -0.181 0.000 2.343 462 G HA2 0.358 4.319 3.960 0.002 0.000 0.289 462 G HA3 0.358 4.319 3.960 0.002 0.000 0.289 462 G C -1.958 172.874 174.900 -0.113 0.000 1.295 462 G CA -0.368 44.648 45.100 -0.140 0.000 0.869 462 G HN 0.249 nan 8.290 nan 0.000 0.522 463 V N -3.433 116.440 119.914 -0.068 0.000 3.007 463 V HA 0.831 4.952 4.120 0.002 0.000 0.311 463 V C -0.424 175.531 176.094 -0.231 0.000 1.120 463 V CA -0.851 61.418 62.300 -0.052 0.000 0.980 463 V CB 1.310 33.270 31.823 0.229 0.000 1.033 463 V HN 1.773 nan 8.190 nan 0.000 0.429 464 C N 2.589 121.539 119.300 -0.583 0.000 2.319 464 C HA 0.756 5.217 4.460 0.002 0.000 0.323 464 C C 1.153 175.908 174.990 -0.391 0.000 1.277 464 C CA 0.664 59.303 59.018 -0.631 0.000 1.517 464 C CB 0.662 27.692 27.740 -1.182 0.000 2.206 464 C HN 1.083 nan 8.230 nan 0.000 0.486 465 T N 3.116 117.577 114.554 -0.155 0.000 2.971 465 T HA 0.098 4.449 4.350 0.002 0.000 0.252 465 T C 1.432 176.101 174.700 -0.052 0.000 1.022 465 T CA 0.300 62.359 62.100 -0.068 0.000 0.980 465 T CB -0.045 68.878 68.868 0.092 0.000 1.044 465 T HN 0.648 nan 8.240 nan 0.000 0.501 466 K N 1.893 122.263 120.400 -0.049 0.000 2.591 466 K HA 0.234 4.555 4.320 0.002 0.000 0.197 466 K C 0.505 177.098 176.600 -0.012 0.000 1.026 466 K CA 0.184 56.460 56.287 -0.020 0.000 1.127 466 K CB 0.130 32.621 32.500 -0.014 0.000 0.871 466 K HN 0.455 nan 8.250 nan 0.000 0.507 467 Q N -0.044 119.742 119.800 -0.023 0.000 2.565 467 Q HA 0.445 4.786 4.340 0.002 0.000 0.294 467 Q C -1.526 174.474 176.000 0.000 0.000 1.005 467 Q CA -0.864 54.947 55.803 0.012 0.000 0.771 467 Q CB 2.235 31.014 28.738 0.069 0.000 1.486 467 Q HN 0.001 nan 8.270 nan 0.000 0.422 468 R N 1.800 122.313 120.500 0.023 0.000 2.483 468 R HA 0.488 4.829 4.340 0.002 0.000 0.303 468 R C -2.398 173.919 176.300 0.029 0.000 0.987 468 R CA -1.224 54.880 56.100 0.007 0.000 0.881 468 R CB 1.278 31.576 30.300 -0.004 0.000 1.177 468 R HN 0.496 nan 8.270 nan 0.000 0.451 469 P HA 0.217 nan 4.420 nan 0.000 0.276 469 P C -0.202 177.102 177.300 0.006 0.000 1.261 469 P CA -0.449 62.651 63.100 -0.001 0.000 0.800 469 P CB 0.841 32.541 31.700 -0.001 0.000 1.066 470 I N 0.577 121.081 120.570 -0.111 0.000 2.813 470 I HA 0.021 4.192 4.170 0.002 0.000 0.287 470 I C 0.623 176.705 176.117 -0.058 0.000 1.196 470 I CA 0.255 61.427 61.300 -0.214 0.000 1.421 470 I CB -0.264 37.421 38.000 -0.525 0.000 1.365 470 I HN 0.337 nan 8.210 nan 0.000 0.591 471 F N 5.764 125.662 119.950 -0.088 0.000 2.603 471 F HA 0.837 5.364 4.527 0.001 0.000 0.317 471 F C -0.711 175.099 175.800 0.016 0.000 1.066 471 F CA -1.285 56.690 58.000 -0.040 0.000 0.941 471 F CB 1.100 40.082 39.000 -0.030 0.000 1.291 471 F HN 0.264 nan 8.300 nan 0.000 0.472 472 I N 1.377 122.110 120.570 0.271 0.000 2.740 472 I HA 0.736 4.907 4.170 0.002 0.000 0.303 472 I C -1.033 175.199 176.117 0.191 0.000 1.044 472 I CA -1.399 60.000 61.300 0.165 0.000 1.064 472 I CB 2.330 40.398 38.000 0.114 0.000 1.249 472 I HN 0.843 nan 8.210 nan 0.000 0.433 473 I N 1.925 122.539 120.570 0.073 0.000 2.389 473 I HA 0.736 4.907 4.170 0.002 0.000 0.288 473 I C -0.185 175.938 176.117 0.010 0.000 0.999 473 I CA -0.205 61.123 61.300 0.047 0.000 1.129 473 I CB 1.857 39.834 38.000 -0.039 0.000 1.288 473 I HN 0.793 nan 8.210 nan 0.000 0.444 474 T N 0.720 115.300 114.554 0.043 0.000 2.930 474 T HA 0.392 4.743 4.350 0.002 0.000 0.290 474 T C -0.300 174.439 174.700 0.065 0.000 1.052 474 T CA -0.813 61.247 62.100 -0.067 0.000 1.017 474 T CB 1.784 70.613 68.868 -0.064 0.000 1.137 474 T HN 0.799 nan 8.240 nan 0.000 0.511 475 E N 0.722 120.862 120.200 -0.099 0.000 2.493 475 E HA 0.017 4.368 4.350 0.002 0.000 0.255 475 E C -1.105 175.637 176.600 0.236 0.000 0.999 475 E CA -0.398 56.102 56.400 0.167 0.000 0.934 475 E CB 0.193 29.911 29.700 0.030 0.000 0.940 475 E HN 0.658 nan 8.360 nan 0.000 0.473 476 Y N 5.577 126.012 120.300 0.224 0.000 2.359 476 Y HA 0.159 4.710 4.550 0.002 0.000 0.330 476 Y C -0.434 175.555 175.900 0.148 0.000 1.143 476 Y CA -0.520 57.697 58.100 0.195 0.000 1.318 476 Y CB 0.641 39.269 38.460 0.279 0.000 1.234 476 Y HN 0.436 nan 8.280 nan 0.000 0.522 477 M N 7.212 126.455 119.600 -0.596 0.000 2.018 477 M HA 0.302 4.783 4.480 0.002 0.000 0.311 477 M C 0.684 176.564 176.300 -0.700 0.000 0.928 477 M CA -0.461 54.562 55.300 -0.461 0.000 0.911 477 M CB 0.811 33.278 32.600 -0.222 0.000 1.447 477 M HN 0.936 nan 8.290 nan 0.000 0.407 478 A N 3.274 125.749 122.820 -0.574 0.000 1.940 478 A HA -0.139 4.182 4.320 0.002 0.000 0.219 478 A C 1.576 179.067 177.584 -0.155 0.000 1.176 478 A CA 1.867 53.705 52.037 -0.332 0.000 0.631 478 A CB -0.516 18.480 19.000 -0.007 0.000 0.814 478 A HN 0.868 nan 8.150 nan 0.000 0.446 479 N N -1.176 117.435 118.700 -0.149 0.000 2.398 479 N HA 0.332 5.073 4.740 0.002 0.000 0.188 479 N C 0.969 176.438 175.510 -0.067 0.000 1.122 479 N CA 0.271 53.274 53.050 -0.079 0.000 0.866 479 N CB 0.201 38.588 38.487 -0.166 0.000 0.970 479 N HN 0.654 nan 8.380 nan 0.000 0.462 480 G N 0.943 109.673 108.800 -0.115 0.000 2.569 480 G HA2 -0.360 3.601 3.960 0.002 0.000 0.259 480 G HA3 -0.360 3.601 3.960 0.002 0.000 0.259 480 G C -0.011 174.871 174.900 -0.031 0.000 1.263 480 G CA -0.321 44.745 45.100 -0.056 0.000 0.928 480 G HN 0.387 nan 8.290 nan 0.000 0.572 481 C N 0.087 119.404 119.300 0.029 0.000 2.611 481 C HA 0.367 4.828 4.460 0.002 0.000 0.416 481 C C 2.404 177.445 174.990 0.085 0.000 1.366 481 C CA 0.565 59.613 59.018 0.050 0.000 1.761 481 C CB -0.298 27.484 27.740 0.071 0.000 2.619 481 C HN 1.254 nan 8.230 nan 0.000 0.606 482 L N 5.595 126.858 121.223 0.067 0.000 2.083 482 L HA -0.004 4.337 4.340 0.002 0.000 0.209 482 L C 1.925 178.892 176.870 0.161 0.000 1.083 482 L CA 1.799 56.702 54.840 0.105 0.000 0.752 482 L CB -0.875 41.217 42.059 0.054 0.000 0.899 482 L HN 0.829 nan 8.230 nan 0.000 0.433 483 L N 0.220 121.519 121.223 0.127 0.000 1.989 483 L HA -0.246 4.095 4.340 0.002 0.000 0.211 483 L C 2.250 179.205 176.870 0.141 0.000 1.071 483 L CA 1.898 56.818 54.840 0.133 0.000 0.749 483 L CB -1.149 40.986 42.059 0.127 0.000 0.890 483 L HN 0.379 nan 8.230 nan 0.000 0.431 484 N N -1.530 117.256 118.700 0.142 0.000 2.120 484 N HA -0.255 4.486 4.740 0.002 0.000 0.188 484 N C 1.840 177.450 175.510 0.168 0.000 1.024 484 N CA 1.671 54.801 53.050 0.133 0.000 0.852 484 N CB -0.641 37.916 38.487 0.118 0.000 1.003 484 N HN 0.555 nan 8.380 nan 0.000 0.424 485 Y N 1.166 121.518 120.300 0.088 0.000 2.224 485 Y HA -0.057 4.494 4.550 0.002 0.000 0.289 485 Y C 2.000 178.052 175.900 0.254 0.000 1.146 485 Y CA 1.175 59.361 58.100 0.144 0.000 1.182 485 Y CB -0.105 38.435 38.460 0.134 0.000 0.983 485 Y HN -0.003 nan 8.280 nan 0.000 0.524 486 L N -0.429 120.941 121.223 0.244 0.000 2.093 486 L HA -0.183 4.158 4.340 0.002 0.000 0.208 486 L C 2.372 179.332 176.870 0.149 0.000 1.085 486 L CA 1.362 56.317 54.840 0.191 0.000 0.755 486 L CB -0.370 41.724 42.059 0.057 0.000 0.904 486 L HN 0.110 nan 8.230 nan 0.000 0.435 487 R N -0.335 120.213 120.500 0.080 0.000 2.153 487 R HA -0.106 4.235 4.340 0.002 0.000 0.218 487 R C 1.773 178.043 176.300 -0.049 0.000 1.072 487 R CA 0.469 56.583 56.100 0.025 0.000 0.990 487 R CB -0.071 30.253 30.300 0.039 0.000 0.889 487 R HN 0.293 nan 8.270 nan 0.000 0.452 488 E N 1.617 121.770 120.200 -0.077 0.000 2.485 488 E HA -0.090 4.261 4.350 0.002 0.000 0.194 488 E C 0.551 176.895 176.600 -0.427 0.000 1.098 488 E CA 0.008 56.288 56.400 -0.199 0.000 0.878 488 E CB 0.149 29.774 29.700 -0.125 0.000 0.939 488 E HN 0.200 nan 8.360 nan 0.000 0.503 489 M N -0.665 118.729 119.600 -0.344 0.000 2.793 489 M HA 0.076 4.557 4.480 0.002 0.000 0.215 489 M C 0.891 176.895 176.300 -0.492 0.000 1.087 489 M CA 0.591 55.585 55.300 -0.510 0.000 1.033 489 M CB -0.558 31.932 32.600 -0.184 0.000 1.760 489 M HN -0.061 nan 8.290 nan 0.000 0.514 490 R N -0.084 120.072 120.500 -0.573 0.000 2.294 490 R HA -0.183 4.158 4.340 0.002 0.000 0.250 490 R C 0.731 176.772 176.300 -0.431 0.000 1.181 490 R CA 2.072 57.891 56.100 -0.469 0.000 1.016 490 R CB -1.417 28.606 30.300 -0.461 0.000 0.869 490 R HN 0.757 nan 8.270 nan 0.000 0.476 491 H N -0.619 118.303 119.070 -0.247 0.000 2.917 491 H HA 0.250 4.807 4.556 0.002 0.000 0.247 491 H C 2.007 177.154 175.328 -0.302 0.000 1.237 491 H CA -0.144 55.758 56.048 -0.245 0.000 1.711 491 H CB -0.248 29.368 29.762 -0.244 0.000 1.466 491 H HN -0.097 nan 8.280 nan 0.000 0.560 492 R N 1.536 121.832 120.500 -0.340 0.000 2.051 492 R HA -0.016 4.325 4.340 0.002 0.000 0.225 492 R C 0.084 176.249 176.300 -0.226 0.000 1.155 492 R CA 0.533 56.439 56.100 -0.324 0.000 0.945 492 R CB -1.257 28.809 30.300 -0.391 0.000 0.840 492 R HN 0.148 nan 8.270 nan 0.000 0.432 493 F N 3.884 123.798 119.950 -0.059 0.000 2.514 493 F HA 0.009 4.537 4.527 0.001 0.000 0.399 493 F C 1.020 176.789 175.800 -0.050 0.000 1.011 493 F CA 0.368 58.330 58.000 -0.064 0.000 1.109 493 F CB -0.368 38.571 39.000 -0.103 0.000 0.980 493 F HN 0.125 nan 8.300 nan 0.000 0.538 494 Q N 1.534 121.432 119.800 0.163 0.000 2.260 494 Q HA 0.164 4.505 4.340 0.002 0.000 0.238 494 Q C 1.314 177.345 176.000 0.052 0.000 0.948 494 Q CA -0.296 55.559 55.803 0.086 0.000 0.895 494 Q CB 1.173 29.951 28.738 0.066 0.000 1.218 494 Q HN 0.657 nan 8.270 nan 0.000 0.470 495 T N 1.021 115.594 114.554 0.031 0.000 2.833 495 T HA -0.180 4.171 4.350 0.002 0.000 0.269 495 T C 1.405 176.116 174.700 0.018 0.000 1.054 495 T CA 1.261 63.369 62.100 0.014 0.000 1.135 495 T CB 0.016 68.934 68.868 0.083 0.000 0.869 495 T HN 0.472 nan 8.240 nan 0.000 0.466 496 Q N 1.219 121.042 119.800 0.038 0.000 2.124 496 Q HA -0.036 4.305 4.340 0.002 0.000 0.202 496 Q C 2.449 178.464 176.000 0.024 0.000 0.977 496 Q CA 1.263 57.093 55.803 0.044 0.000 0.850 496 Q CB -0.305 28.461 28.738 0.047 0.000 0.901 496 Q HN 0.598 nan 8.270 nan 0.000 0.429 497 Q N -0.394 119.419 119.800 0.020 0.000 2.119 497 Q HA -0.105 4.236 4.340 0.002 0.000 0.201 497 Q C 1.854 177.789 176.000 -0.109 0.000 0.972 497 Q CA 0.937 56.751 55.803 0.017 0.000 0.847 497 Q CB -0.050 28.769 28.738 0.135 0.000 0.903 497 Q HN 0.290 nan 8.270 nan 0.000 0.433 498 L N -0.028 121.054 121.223 -0.235 0.000 2.056 498 L HA -0.194 4.147 4.340 0.002 0.000 0.207 498 L C 2.155 178.849 176.870 -0.294 0.000 1.078 498 L CA 0.960 55.520 54.840 -0.466 0.000 0.749 498 L CB -0.488 41.035 42.059 -0.893 0.000 0.901 498 L HN 0.213 nan 8.230 nan 0.000 0.433 499 L N -0.410 120.762 121.223 -0.084 0.000 2.093 499 L HA -0.162 4.179 4.340 0.002 0.000 0.208 499 L C 2.478 179.395 176.870 0.078 0.000 1.085 499 L CA 1.542 56.455 54.840 0.121 0.000 0.755 499 L CB -0.462 41.708 42.059 0.185 0.000 0.904 499 L HN 0.285 nan 8.230 nan 0.000 0.435 500 E N -0.651 119.570 120.200 0.035 0.000 2.110 500 E HA -0.239 4.112 4.350 0.002 0.000 0.193 500 E C 2.128 178.749 176.600 0.034 0.000 0.988 500 E CA 1.720 58.145 56.400 0.041 0.000 0.804 500 E CB -0.213 29.507 29.700 0.034 0.000 0.745 500 E HN 0.501 nan 8.360 nan 0.000 0.458 501 M N -0.475 119.118 119.600 -0.011 0.000 2.080 501 M HA -0.247 4.234 4.480 0.002 0.000 0.260 501 M C 2.464 178.794 176.300 0.050 0.000 1.068 501 M CA 1.640 56.930 55.300 -0.016 0.000 1.109 501 M CB -0.552 31.985 32.600 -0.105 0.000 1.342 501 M HN 0.288 nan 8.290 nan 0.000 0.405 502 C N 0.267 119.612 119.300 0.074 0.000 2.413 502 C HA -0.166 4.295 4.460 0.002 0.000 0.276 502 C C 2.761 177.917 174.990 0.277 0.000 1.248 502 C CA 1.054 60.179 59.018 0.178 0.000 1.742 502 C CB -1.036 26.816 27.740 0.186 0.000 2.017 502 C HN 0.540 nan 8.230 nan 0.000 0.481 503 K N 0.968 121.478 120.400 0.183 0.000 2.002 503 K HA -0.195 4.126 4.320 0.002 0.000 0.209 503 K C 1.594 178.266 176.600 0.120 0.000 1.048 503 K CA 2.028 58.404 56.287 0.150 0.000 0.930 503 K CB -0.342 32.221 32.500 0.105 0.000 0.714 503 K HN 0.389 nan 8.250 nan 0.000 0.438 504 D N 0.485 120.944 120.400 0.098 0.000 2.116 504 D HA -0.177 4.464 4.640 0.002 0.000 0.193 504 D C 2.015 178.361 176.300 0.077 0.000 0.998 504 D CA 1.437 55.483 54.000 0.077 0.000 0.836 504 D CB -0.329 40.502 40.800 0.052 0.000 0.951 504 D HN 0.088 nan 8.370 nan 0.000 0.449 505 V N 0.520 120.507 119.914 0.121 0.000 2.358 505 V HA -0.237 3.884 4.120 0.002 0.000 0.246 505 V C 2.751 178.859 176.094 0.024 0.000 1.047 505 V CA 1.316 63.693 62.300 0.129 0.000 1.035 505 V CB -0.501 31.487 31.823 0.276 0.000 0.658 505 V HN 0.342 nan 8.190 nan 0.000 0.452 506 C N 0.156 119.502 119.300 0.075 0.000 2.413 506 C HA -0.178 4.283 4.460 0.002 0.000 0.277 506 C C 2.706 177.575 174.990 -0.202 0.000 1.265 506 C CA 1.563 60.455 59.018 -0.210 0.000 1.752 506 C CB -0.986 26.723 27.740 -0.051 0.000 1.998 506 C HN 0.651 nan 8.230 nan 0.000 0.489 507 E N 0.337 120.487 120.200 -0.084 0.000 2.051 507 E HA -0.167 4.184 4.350 0.002 0.000 0.192 507 E C 2.420 178.824 176.600 -0.326 0.000 0.991 507 E CA 1.412 57.757 56.400 -0.092 0.000 0.799 507 E CB -0.306 29.448 29.700 0.090 0.000 0.748 507 E HN 0.727 nan 8.360 nan 0.000 0.449 508 A N 1.078 123.729 122.820 -0.281 0.000 1.940 508 A HA -0.196 4.125 4.320 0.002 0.000 0.219 508 A C 2.125 179.472 177.584 -0.394 0.000 1.176 508 A CA 1.397 53.213 52.037 -0.369 0.000 0.631 508 A CB -0.286 18.609 19.000 -0.175 0.000 0.814 508 A HN 0.135 nan 8.150 nan 0.000 0.446 509 M N -0.888 118.403 119.600 -0.514 0.000 2.288 509 M HA -0.045 4.436 4.480 0.002 0.000 0.266 509 M C 1.994 177.841 176.300 -0.755 0.000 1.072 509 M CA 1.298 56.078 55.300 -0.867 0.000 1.132 509 M CB -1.260 30.328 32.600 -1.686 0.000 1.386 509 M HN 0.655 nan 8.290 nan 0.000 0.432 510 E N -0.308 119.614 120.200 -0.463 0.000 2.110 510 E HA -0.243 4.108 4.350 0.002 0.000 0.193 510 E C 2.020 178.532 176.600 -0.146 0.000 0.988 510 E CA 1.231 57.542 56.400 -0.149 0.000 0.804 510 E CB -0.144 29.519 29.700 -0.062 0.000 0.745 510 E HN 0.517 nan 8.360 nan 0.000 0.458 511 Y N 1.144 121.225 120.300 -0.364 0.000 2.114 511 Y HA -0.216 4.335 4.550 0.002 0.000 0.284 511 Y C 2.149 177.912 175.900 -0.228 0.000 1.143 511 Y CA 1.698 59.597 58.100 -0.334 0.000 1.135 511 Y CB -0.258 37.844 38.460 -0.596 0.000 0.980 511 Y HN -0.005 nan 8.280 nan 0.000 0.499 512 L N 0.307 121.380 121.223 -0.250 0.000 2.012 512 L HA -0.264 4.077 4.340 0.002 0.000 0.210 512 L C 2.581 179.375 176.870 -0.127 0.000 1.073 512 L CA 2.048 56.762 54.840 -0.210 0.000 0.748 512 L CB -0.719 41.268 42.059 -0.119 0.000 0.891 512 L HN 0.388 nan 8.230 nan 0.000 0.431 513 E N 0.252 120.397 120.200 -0.092 0.000 2.085 513 E HA -0.270 4.081 4.350 0.002 0.000 0.194 513 E C 2.204 178.779 176.600 -0.040 0.000 0.994 513 E CA 1.748 58.159 56.400 0.019 0.000 0.801 513 E CB 0.021 29.814 29.700 0.154 0.000 0.743 513 E HN 0.498 nan 8.360 nan 0.000 0.453 514 S N -0.301 115.327 115.700 -0.119 0.000 2.474 514 S HA -0.051 4.420 4.470 0.002 0.000 0.235 514 S C 1.433 175.930 174.600 -0.171 0.000 0.997 514 S CA 0.627 58.746 58.200 -0.135 0.000 0.949 514 S CB 0.071 63.180 63.200 -0.151 0.000 0.766 514 S HN 0.092 nan 8.310 nan 0.000 0.517 515 K N 0.373 120.638 120.400 -0.225 0.000 2.399 515 K HA 0.259 4.580 4.320 0.002 0.000 0.204 515 K C -0.032 176.552 176.600 -0.027 0.000 1.023 515 K CA 0.030 56.215 56.287 -0.170 0.000 1.127 515 K CB 0.102 32.425 32.500 -0.296 0.000 0.856 515 K HN 0.358 nan 8.250 nan 0.000 0.514 516 Q N -0.367 119.427 119.800 -0.009 0.000 2.461 516 Q HA -0.206 4.135 4.340 0.002 0.000 0.273 516 Q C -0.634 175.408 176.000 0.070 0.000 1.163 516 Q CA 0.625 56.446 55.803 0.029 0.000 0.929 516 Q CB -2.191 26.554 28.738 0.012 0.000 1.334 516 Q HN 0.308 nan 8.270 nan 0.000 0.499 517 F N 0.336 120.251 119.950 -0.058 0.000 2.415 517 F HA 0.468 4.996 4.527 0.001 0.000 0.348 517 F C -0.158 175.644 175.800 0.004 0.000 1.119 517 F CA -0.980 57.000 58.000 -0.034 0.000 1.069 517 F CB 0.723 39.688 39.000 -0.058 0.000 1.124 517 F HN -0.029 nan 8.300 nan 0.000 0.472 518 L N 6.704 127.757 121.223 -0.283 0.000 2.275 518 L HA 0.197 4.538 4.340 0.002 0.000 0.288 518 L C 1.301 178.167 176.870 -0.006 0.000 1.046 518 L CA -0.625 54.181 54.840 -0.056 0.000 0.805 518 L CB 1.198 43.220 42.059 -0.061 0.000 1.193 518 L HN 0.735 nan 8.230 nan 0.000 0.426 519 H N 4.385 123.536 119.070 0.135 0.000 2.276 519 H HA -0.048 4.509 4.556 0.002 0.000 0.301 519 H C 1.055 176.458 175.328 0.125 0.000 1.073 519 H CA 2.017 58.186 56.048 0.200 0.000 1.311 519 H CB 0.505 30.377 29.762 0.183 0.000 1.379 519 H HN 0.662 nan 8.280 nan 0.000 0.494 520 R N -1.173 119.547 120.500 0.366 0.000 3.405 520 R HA -0.169 4.172 4.340 0.002 0.000 0.458 520 R C -0.401 176.077 176.300 0.296 0.000 0.589 520 R CA 1.318 57.582 56.100 0.273 0.000 1.480 520 R CB -1.396 28.895 30.300 -0.015 0.000 2.107 520 R HN 0.364 nan 8.270 nan 0.000 0.379 521 D N 0.308 120.961 120.400 0.421 0.000 3.100 521 D HA 0.164 4.805 4.640 0.002 0.000 0.350 521 D C -1.240 175.072 176.300 0.019 0.000 1.310 521 D CA -0.411 53.697 54.000 0.181 0.000 0.741 521 D CB 0.415 41.273 40.800 0.098 0.000 1.248 521 D HN 0.038 nan 8.370 nan 0.000 0.527 522 L N 1.669 122.809 121.223 -0.139 0.000 2.410 522 L HA 0.663 5.004 4.340 0.002 0.000 0.273 522 L C -0.448 176.316 176.870 -0.178 0.000 1.144 522 L CA 0.343 54.977 54.840 -0.344 0.000 0.863 522 L CB 0.381 42.350 42.059 -0.149 0.000 1.140 522 L HN 0.278 nan 8.230 nan 0.000 0.463 523 A N 3.848 126.537 122.820 -0.217 0.000 2.583 523 A HA 0.652 4.973 4.320 0.002 0.000 0.292 523 A C 0.415 177.956 177.584 -0.072 0.000 1.045 523 A CA -0.156 51.717 52.037 -0.273 0.000 0.672 523 A CB 0.144 18.575 19.000 -0.949 0.000 1.283 523 A HN 1.047 nan 8.150 nan 0.000 0.419 524 A N 0.741 123.602 122.820 0.068 0.000 1.978 524 A HA -0.148 4.173 4.320 0.002 0.000 0.220 524 A C 1.905 179.514 177.584 0.043 0.000 1.170 524 A CA 2.067 54.156 52.037 0.086 0.000 0.636 524 A CB -0.636 18.456 19.000 0.153 0.000 0.810 524 A HN 1.174 nan 8.150 nan 0.000 0.448 525 R N -0.904 119.594 120.500 -0.003 0.000 2.241 525 R HA -0.017 4.324 4.340 0.002 0.000 0.224 525 R C 0.322 176.618 176.300 -0.006 0.000 1.101 525 R CA 1.525 57.621 56.100 -0.007 0.000 0.995 525 R CB -0.378 29.895 30.300 -0.046 0.000 0.870 525 R HN 0.327 nan 8.270 nan 0.000 0.463 526 N N -0.054 118.636 118.700 -0.018 0.000 2.238 526 N HA 0.137 4.878 4.740 0.002 0.000 0.222 526 N C -0.945 174.612 175.510 0.077 0.000 1.133 526 N CA -0.159 52.916 53.050 0.042 0.000 0.854 526 N CB 0.695 39.226 38.487 0.073 0.000 1.041 526 N HN 0.153 nan 8.380 nan 0.000 0.510 527 C N 0.733 120.061 119.300 0.048 0.000 2.435 527 C HA 0.630 5.091 4.460 0.002 0.000 0.333 527 C C 0.322 175.328 174.990 0.025 0.000 1.202 527 C CA -0.917 58.131 59.018 0.049 0.000 1.830 527 C CB 1.010 28.774 27.740 0.039 0.000 2.326 527 C HN 0.164 nan 8.230 nan 0.000 0.507 528 L N 1.694 122.920 121.223 0.006 0.000 2.341 528 L HA 0.814 5.155 4.340 0.002 0.000 0.267 528 L C -0.826 175.986 176.870 -0.096 0.000 1.009 528 L CA -0.651 54.165 54.840 -0.040 0.000 0.819 528 L CB 1.819 43.858 42.059 -0.033 0.000 1.323 528 L HN 0.365 nan 8.230 nan 0.000 0.425 529 V N 1.041 120.849 119.914 -0.176 0.000 2.540 529 V HA 0.386 4.507 4.120 0.002 0.000 0.302 529 V C -0.363 175.588 176.094 -0.239 0.000 1.035 529 V CA -0.856 61.274 62.300 -0.284 0.000 0.873 529 V CB 1.686 33.123 31.823 -0.643 0.000 0.992 529 V HN 0.901 nan 8.190 nan 0.000 0.428 530 N N 2.680 121.275 118.700 -0.175 0.000 2.476 530 N HA 0.177 4.918 4.740 0.002 0.000 0.287 530 N C 0.739 176.194 175.510 -0.093 0.000 1.262 530 N CA -0.284 52.694 53.050 -0.120 0.000 0.980 530 N CB 0.270 38.723 38.487 -0.056 0.000 1.163 530 N HN 0.625 nan 8.380 nan 0.000 0.592 531 D N -1.526 118.853 120.400 -0.036 0.000 2.310 531 D HA -0.168 4.473 4.640 0.002 0.000 0.212 531 D C 0.752 177.058 176.300 0.011 0.000 0.965 531 D CA 1.201 55.201 54.000 -0.000 0.000 0.879 531 D CB -0.220 40.596 40.800 0.027 0.000 0.921 531 D HN 0.524 nan 8.370 nan 0.000 0.510 532 Q N -0.373 119.428 119.800 0.002 0.000 2.392 532 Q HA 0.212 4.553 4.340 0.002 0.000 0.203 532 Q C 1.480 177.494 176.000 0.024 0.000 0.917 532 Q CA 0.792 56.605 55.803 0.016 0.000 0.939 532 Q CB 0.663 29.408 28.738 0.012 0.000 1.063 532 Q HN 0.544 nan 8.270 nan 0.000 0.516 533 G N 0.624 109.419 108.800 -0.008 0.000 2.157 533 G HA2 -0.243 3.718 3.960 0.002 0.000 0.248 533 G HA3 -0.243 3.718 3.960 0.002 0.000 0.248 533 G C 0.185 175.062 174.900 -0.038 0.000 0.979 533 G CA 0.178 45.276 45.100 -0.005 0.000 0.650 533 G HN 0.215 nan 8.290 nan 0.000 0.529 534 V N 1.132 121.019 119.914 -0.046 0.000 2.555 534 V HA 0.427 4.548 4.120 0.002 0.000 0.286 534 V C 1.049 177.102 176.094 -0.067 0.000 1.044 534 V CA -0.410 61.869 62.300 -0.035 0.000 1.026 534 V CB 1.666 33.478 31.823 -0.018 0.000 0.981 534 V HN 0.258 nan 8.190 nan 0.000 0.480 535 V N 6.280 126.167 119.914 -0.044 0.000 2.465 535 V HA 0.405 4.526 4.120 0.002 0.000 0.279 535 V C 0.201 176.292 176.094 -0.006 0.000 1.045 535 V CA -0.601 61.673 62.300 -0.042 0.000 0.938 535 V CB 1.138 32.947 31.823 -0.024 0.000 0.986 535 V HN 0.843 nan 8.190 nan 0.000 0.467 536 K N 3.261 123.660 120.400 -0.002 0.000 2.371 536 K HA 0.638 4.959 4.320 0.002 0.000 0.251 536 K C -1.241 175.393 176.600 0.056 0.000 0.934 536 K CA -0.885 55.418 56.287 0.027 0.000 0.798 536 K CB 2.689 35.206 32.500 0.027 0.000 1.204 536 K HN 0.385 nan 8.250 nan 0.000 0.427 537 V N 2.593 122.551 119.914 0.073 0.000 2.555 537 V HA 0.120 4.241 4.120 0.002 0.000 0.286 537 V C 0.340 176.613 176.094 0.299 0.000 1.044 537 V CA 0.027 62.409 62.300 0.137 0.000 1.026 537 V CB 0.867 32.732 31.823 0.070 0.000 0.981 537 V HN 0.982 nan 8.190 nan 0.000 0.480 538 S N 1.993 117.903 115.700 0.350 0.000 2.810 538 S HA 0.636 5.107 4.470 0.002 0.000 0.315 538 S C -0.429 174.404 174.600 0.388 0.000 1.138 538 S CA -0.633 57.782 58.200 0.358 0.000 0.889 538 S CB 1.630 64.914 63.200 0.139 0.000 1.236 538 S HN 0.645 nan 8.310 nan 0.000 0.548 539 D N -0.187 120.241 120.400 0.047 0.000 2.800 539 D HA -0.116 4.525 4.640 0.002 0.000 0.232 539 D C -0.549 175.656 176.300 -0.159 0.000 1.137 539 D CA 1.347 55.321 54.000 -0.042 0.000 0.718 539 D CB -2.062 38.779 40.800 0.068 0.000 1.084 539 D HN 0.554 nan 8.370 nan 0.000 0.432 540 F N -2.960 116.838 119.950 -0.253 0.000 2.450 540 F HA 0.656 5.184 4.527 0.002 0.000 0.332 540 F C 1.681 177.465 175.800 -0.027 0.000 1.093 540 F CA -0.186 57.603 58.000 -0.352 0.000 1.003 540 F CB 1.525 40.371 39.000 -0.256 0.000 1.151 540 F HN -0.002 nan 8.300 nan 0.000 0.474 541 G N 2.494 111.423 108.800 0.214 0.000 3.246 541 G HA2 -0.313 3.648 3.960 0.002 0.000 0.227 541 G HA3 -0.313 3.648 3.960 0.002 0.000 0.227 541 G C -0.085 174.808 174.900 -0.013 0.000 1.291 541 G CA 0.515 45.741 45.100 0.210 0.000 0.900 541 G HN 0.754 nan 8.290 nan 0.000 0.538 542 L N 1.354 122.499 121.223 -0.131 0.000 2.384 542 L HA 0.638 4.979 4.340 0.002 0.000 0.261 542 L C 0.774 177.583 176.870 -0.102 0.000 1.024 542 L CA 0.281 55.063 54.840 -0.097 0.000 0.899 542 L CB 1.835 43.840 42.059 -0.089 0.000 1.243 542 L HN 0.241 nan 8.230 nan 0.000 0.449 543 S N 0.689 116.353 115.700 -0.061 0.000 2.730 543 S HA 0.122 4.593 4.470 0.002 0.000 0.244 543 S C 1.465 176.055 174.600 -0.018 0.000 1.022 543 S CA -0.327 57.853 58.200 -0.034 0.000 1.014 543 S CB 0.114 63.297 63.200 -0.028 0.000 0.963 543 S HN 0.608 nan 8.310 nan 0.000 0.540 544 R N 0.369 120.862 120.500 -0.012 0.000 2.159 544 R HA -0.025 4.316 4.340 0.002 0.000 0.237 544 R C 1.406 177.714 176.300 0.012 0.000 1.131 544 R CA 2.348 58.448 56.100 0.001 0.000 0.982 544 R CB -0.507 29.802 30.300 0.014 0.000 0.868 544 R HN 0.607 nan 8.270 nan 0.000 0.453 545 Y N -2.912 117.400 120.300 0.020 0.000 2.729 545 Y HA 0.439 4.990 4.550 0.002 0.000 0.266 545 Y C 0.188 176.086 175.900 -0.004 0.000 1.064 545 Y CA -0.595 57.508 58.100 0.005 0.000 1.251 545 Y CB 0.225 38.689 38.460 0.006 0.000 1.379 545 Y HN -0.143 nan 8.280 nan 0.000 0.569 546 V N 3.194 123.109 119.914 0.002 0.000 2.479 546 V HA 0.189 4.310 4.120 0.002 0.000 0.281 546 V C 0.841 176.933 176.094 -0.004 0.000 1.031 546 V CA -0.085 62.217 62.300 0.003 0.000 1.038 546 V CB 0.571 32.395 31.823 0.002 0.000 0.981 546 V HN 0.644 nan 8.190 nan 0.000 0.478 547 L N 3.069 124.292 121.223 0.000 0.000 2.859 547 L HA 0.343 4.684 4.340 0.002 0.000 0.181 547 L C 0.784 177.661 176.870 0.011 0.000 1.196 547 L CA -0.217 54.622 54.840 -0.003 0.000 1.062 547 L CB 0.102 42.162 42.059 0.001 0.000 1.961 547 L HN 0.738 nan 8.230 nan 0.000 0.507 548 D N 0.833 121.245 120.400 0.019 0.000 3.205 548 D HA -0.162 4.479 4.640 0.002 0.000 0.227 548 D C -1.186 175.135 176.300 0.034 0.000 1.171 548 D CA 0.429 54.453 54.000 0.041 0.000 0.929 548 D CB -0.412 40.421 40.800 0.056 0.000 0.900 548 D HN 0.352 nan 8.370 nan 0.000 0.404 549 D N 1.648 122.050 120.400 0.004 0.000 2.385 549 D HA 0.456 5.097 4.640 0.002 0.000 0.254 549 D C 0.870 177.183 176.300 0.021 0.000 1.053 549 D CA -0.462 53.520 54.000 -0.029 0.000 0.992 549 D CB 0.738 41.466 40.800 -0.121 0.000 1.145 549 D HN 0.262 nan 8.370 nan 0.000 0.523 550 E N -0.600 119.620 120.200 0.033 0.000 2.359 550 E HA 0.336 4.687 4.350 0.002 0.000 0.255 550 E C -0.804 175.825 176.600 0.048 0.000 1.191 550 E CA -0.321 56.160 56.400 0.136 0.000 0.952 550 E CB 0.496 30.268 29.700 0.121 0.000 1.152 550 E HN 0.264 nan 8.360 nan 0.000 0.496 551 Y N -0.566 119.756 120.300 0.036 0.000 2.496 551 Y HA 0.523 5.074 4.550 0.001 0.000 0.331 551 Y C 0.351 176.274 175.900 0.038 0.000 1.140 551 Y CA -0.434 57.685 58.100 0.032 0.000 1.166 551 Y CB 1.911 40.386 38.460 0.024 0.000 1.249 551 Y HN 0.520 nan 8.280 nan 0.000 0.479 560 P HA 0.111 nan 4.420 nan 0.000 0.237 560 P C 0.955 178.301 177.300 0.076 0.000 1.701 560 P CA 0.294 63.312 63.100 -0.136 0.000 0.955 560 P CB -0.109 31.420 31.700 -0.284 0.000 1.937 561 V N 0.727 120.814 119.914 0.288 0.000 2.380 561 V HA -0.283 3.838 4.120 0.002 0.000 0.251 561 V C 2.183 178.379 176.094 0.171 0.000 1.063 561 V CA 1.805 64.291 62.300 0.309 0.000 1.055 561 V CB -0.645 31.323 31.823 0.241 0.000 0.657 561 V HN 0.382 nan 8.190 nan 0.000 0.455 562 R N -1.488 119.140 120.500 0.213 0.000 2.307 562 R HA -0.058 4.283 4.340 0.002 0.000 0.199 562 R C 1.511 177.715 176.300 -0.160 0.000 1.000 562 R CA 0.776 56.849 56.100 -0.046 0.000 1.023 562 R CB -0.072 30.042 30.300 -0.309 0.000 0.908 562 R HN 0.578 nan 8.270 nan 0.000 0.473 563 W N 0.165 121.576 121.300 0.186 0.000 2.862 563 W HA 0.307 4.968 4.660 0.002 0.000 0.376 563 W C -0.277 176.394 176.519 0.252 0.000 1.028 563 W CA -0.356 57.153 57.345 0.274 0.000 1.757 563 W CB 0.732 30.304 29.460 0.187 0.000 1.128 563 W HN -0.160 nan 8.180 nan 0.000 0.566 564 S N 2.426 118.229 115.700 0.171 0.000 2.489 564 S HA 0.361 4.832 4.470 0.002 0.000 0.291 564 S C -2.035 172.045 174.600 -0.866 0.000 1.151 564 S CA -1.037 57.066 58.200 -0.161 0.000 1.082 564 S CB 1.835 65.065 63.200 0.051 0.000 1.019 564 S HN -0.158 nan 8.310 nan 0.000 0.492 565 P HA 0.239 nan 4.420 nan 0.000 0.274 565 P C -2.266 174.507 177.300 -0.878 0.000 1.246 565 P CA -1.522 60.558 63.100 -1.700 0.000 0.795 565 P CB -0.009 31.193 31.700 -0.829 0.000 1.006 566 P HA -0.209 nan 4.420 nan 0.000 0.217 566 P C 1.454 178.595 177.300 -0.264 0.000 1.151 566 P CA 1.791 64.660 63.100 -0.384 0.000 0.849 566 P CB -0.210 31.350 31.700 -0.234 0.000 0.787 567 E N -0.539 119.555 120.200 -0.177 0.000 2.358 567 E HA -0.047 4.304 4.350 0.002 0.000 0.195 567 E C 1.679 178.227 176.600 -0.087 0.000 1.010 567 E CA 0.827 57.243 56.400 0.028 0.000 0.856 567 E CB -0.941 28.792 29.700 0.056 0.000 0.795 567 E HN 0.106 nan 8.360 nan 0.000 0.504 568 V N 1.437 121.187 119.914 -0.274 0.000 2.379 568 V HA -0.114 4.007 4.120 0.002 0.000 0.243 568 V C 2.564 178.480 176.094 -0.297 0.000 1.035 568 V CA 0.894 62.972 62.300 -0.370 0.000 1.035 568 V CB -0.359 31.159 31.823 -0.507 0.000 0.673 568 V HN 0.177 nan 8.190 nan 0.000 0.457 569 L N -1.026 120.023 121.223 -0.290 0.000 2.131 569 L HA -0.219 4.122 4.340 0.002 0.000 0.210 569 L C 2.363 179.017 176.870 -0.361 0.000 1.092 569 L CA 1.898 56.563 54.840 -0.291 0.000 0.759 569 L CB -0.338 41.563 42.059 -0.263 0.000 0.903 569 L HN 0.364 nan 8.230 nan 0.000 0.435 570 M N -2.040 117.276 119.600 -0.473 0.000 2.429 570 M HA -0.060 4.421 4.480 0.002 0.000 0.265 570 M C 1.227 177.060 176.300 -0.779 0.000 1.120 570 M CA 1.354 56.200 55.300 -0.756 0.000 1.173 570 M CB 0.427 32.316 32.600 -1.185 0.000 1.343 570 M HN 0.085 nan 8.290 nan 0.000 0.464 571 Y N -1.207 119.011 120.300 -0.136 0.000 2.453 571 Y HA 0.382 4.933 4.550 0.002 0.000 0.247 571 Y C 0.907 176.756 175.900 -0.085 0.000 1.124 571 Y CA -0.386 57.655 58.100 -0.099 0.000 1.243 571 Y CB 0.210 38.620 38.460 -0.084 0.000 1.213 571 Y HN 0.091 nan 8.280 nan 0.000 0.523 572 S N 0.834 116.509 115.700 -0.042 0.000 3.614 572 S HA -0.253 4.218 4.470 0.002 0.000 0.360 572 S C 0.173 174.806 174.600 0.054 0.000 1.023 572 S CA 0.633 58.821 58.200 -0.020 0.000 1.114 572 S CB -1.304 61.960 63.200 0.106 0.000 0.907 572 S HN 0.459 nan 8.310 nan 0.000 0.470 573 K N 0.989 121.356 120.400 -0.055 0.000 2.257 573 K HA 0.425 4.746 4.320 0.002 0.000 0.270 573 K C -0.473 176.080 176.600 -0.079 0.000 1.098 573 K CA -0.225 56.070 56.287 0.015 0.000 0.943 573 K CB 0.214 32.728 32.500 0.025 0.000 1.316 573 K HN 0.186 nan 8.250 nan 0.000 0.447 574 F N 1.564 121.549 119.950 0.059 0.000 2.396 574 F HA 0.247 4.775 4.527 0.002 0.000 0.343 574 F C 1.003 176.834 175.800 0.051 0.000 1.104 574 F CA 0.180 58.220 58.000 0.066 0.000 1.161 574 F CB 1.487 40.528 39.000 0.067 0.000 1.146 574 F HN 0.485 nan 8.300 nan 0.000 0.522 575 S N -0.504 115.328 115.700 0.221 0.000 2.727 575 S HA 0.258 4.729 4.470 0.002 0.000 0.278 575 S C 0.644 175.345 174.600 0.167 0.000 1.186 575 S CA -0.161 58.130 58.200 0.151 0.000 0.836 575 S CB 0.786 64.041 63.200 0.092 0.000 1.186 575 S HN 0.599 nan 8.310 nan 0.000 0.499 576 S N 0.875 116.656 115.700 0.134 0.000 2.400 576 S HA -0.127 4.344 4.470 0.002 0.000 0.232 576 S C 1.323 176.010 174.600 0.144 0.000 1.025 576 S CA 0.970 59.267 58.200 0.161 0.000 0.993 576 S CB -0.647 62.624 63.200 0.119 0.000 0.808 576 S HN 0.606 nan 8.310 nan 0.000 0.478 577 K N 1.270 121.731 120.400 0.101 0.000 2.432 577 K HA 0.277 4.598 4.320 0.002 0.000 0.196 577 K C 2.153 178.855 176.600 0.170 0.000 1.038 577 K CA 0.588 56.929 56.287 0.091 0.000 0.986 577 K CB -0.600 31.940 32.500 0.067 0.000 0.782 577 K HN 0.432 nan 8.250 nan 0.000 0.485 578 S N 1.475 117.282 115.700 0.178 0.000 2.377 578 S HA -0.080 4.391 4.470 0.002 0.000 0.223 578 S C 1.221 176.022 174.600 0.335 0.000 1.030 578 S CA 1.032 59.353 58.200 0.201 0.000 0.970 578 S CB 0.006 63.297 63.200 0.151 0.000 0.830 578 S HN 0.258 nan 8.310 nan 0.000 0.473 579 D N 1.441 122.053 120.400 0.355 0.000 2.144 579 D HA 0.002 4.643 4.640 0.002 0.000 0.200 579 D C 1.878 178.496 176.300 0.530 0.000 0.978 579 D CA 0.528 54.801 54.000 0.456 0.000 0.833 579 D CB -0.214 40.880 40.800 0.490 0.000 0.961 579 D HN 0.234 nan 8.370 nan 0.000 0.470 580 I N 0.509 121.245 120.570 0.278 0.000 2.127 580 I HA -0.259 3.912 4.170 0.002 0.000 0.241 580 I C 2.407 178.689 176.117 0.275 0.000 1.075 580 I CA 0.966 62.272 61.300 0.010 0.000 1.334 580 I CB -1.030 36.850 38.000 -0.200 0.000 1.040 580 I HN 0.300 nan 8.210 nan 0.000 0.405 581 W N 2.320 123.732 121.300 0.188 0.000 2.333 581 W HA -0.263 4.398 4.660 0.002 0.000 0.316 581 W C 2.583 179.351 176.519 0.414 0.000 1.215 581 W CA 2.558 60.083 57.345 0.301 0.000 1.278 581 W CB -0.407 29.205 29.460 0.252 0.000 1.154 581 W HN 0.165 nan 8.180 nan 0.000 0.486 582 A N -0.033 123.235 122.820 0.746 0.000 1.972 582 A HA -0.224 4.097 4.320 0.002 0.000 0.219 582 A C 1.954 179.883 177.584 0.574 0.000 1.169 582 A CA 1.554 54.012 52.037 0.701 0.000 0.635 582 A CB -1.547 17.803 19.000 0.584 0.000 0.810 582 A HN 0.422 nan 8.150 nan 0.000 0.446 583 F N 1.086 121.259 119.950 0.371 0.000 2.134 583 F HA -0.051 4.477 4.527 0.002 0.000 0.299 583 F C 2.292 178.210 175.800 0.196 0.000 1.097 583 F CA 1.537 59.717 58.000 0.299 0.000 1.264 583 F CB -0.536 38.709 39.000 0.408 0.000 1.001 583 F HN 0.231 nan 8.300 nan 0.000 0.479 584 G N 0.174 109.003 108.800 0.048 0.000 2.476 584 G HA2 -0.269 3.692 3.960 0.002 0.000 0.218 584 G HA3 -0.269 3.692 3.960 0.002 0.000 0.218 584 G C 1.664 176.635 174.900 0.118 0.000 1.164 584 G CA 1.426 46.347 45.100 -0.298 0.000 0.768 584 G HN 0.352 nan 8.290 nan 0.000 0.560 585 V N 0.850 121.015 119.914 0.418 0.000 2.343 585 V HA -0.137 3.984 4.120 0.002 0.000 0.247 585 V C 2.662 178.961 176.094 0.340 0.000 1.051 585 V CA 1.607 64.110 62.300 0.338 0.000 1.036 585 V CB -0.589 31.287 31.823 0.088 0.000 0.654 585 V HN 0.357 nan 8.190 nan 0.000 0.451 586 L N -0.404 121.003 121.223 0.306 0.000 2.046 586 L HA -0.144 4.197 4.340 0.002 0.000 0.208 586 L C 2.282 179.192 176.870 0.066 0.000 1.077 586 L CA 1.920 56.899 54.840 0.230 0.000 0.747 586 L CB -0.619 41.536 42.059 0.160 0.000 0.896 586 L HN 0.218 nan 8.230 nan 0.000 0.432 587 M N -2.159 117.357 119.600 -0.139 0.000 2.082 587 M HA -0.289 4.192 4.480 0.002 0.000 0.258 587 M C 2.210 178.612 176.300 0.170 0.000 1.069 587 M CA 2.479 57.727 55.300 -0.087 0.000 1.102 587 M CB -0.748 31.683 32.600 -0.283 0.000 1.336 587 M HN 0.530 nan 8.290 nan 0.000 0.404 588 W N 1.568 122.895 121.300 0.046 0.000 2.338 588 W HA -0.199 4.462 4.660 0.001 0.000 0.304 588 W C 2.048 178.603 176.519 0.060 0.000 1.212 588 W CA 1.783 59.178 57.345 0.084 0.000 1.264 588 W CB -0.095 29.418 29.460 0.088 0.000 1.142 588 W HN 0.212 nan 8.180 nan 0.000 0.512 589 E N 0.087 120.495 120.200 0.346 0.000 2.077 589 E HA -0.264 4.087 4.350 0.002 0.000 0.193 589 E C 2.116 178.713 176.600 -0.005 0.000 0.989 589 E CA 1.846 58.362 56.400 0.194 0.000 0.800 589 E CB -0.505 29.387 29.700 0.320 0.000 0.746 589 E HN 0.385 nan 8.360 nan 0.000 0.452 590 I N 0.073 120.645 120.570 0.004 0.000 2.142 590 I HA -0.296 3.875 4.170 0.002 0.000 0.240 590 I C 2.051 178.030 176.117 -0.231 0.000 1.078 590 I CA 1.388 62.614 61.300 -0.124 0.000 1.343 590 I CB -0.286 37.639 38.000 -0.126 0.000 1.046 590 I HN 0.119 nan 8.210 nan 0.000 0.405 591 Y N 0.533 120.720 120.300 -0.188 0.000 2.509 591 Y HA -0.153 4.398 4.550 0.002 0.000 0.293 591 Y C 2.700 178.426 175.900 -0.289 0.000 1.133 591 Y CA 1.259 59.236 58.100 -0.206 0.000 1.283 591 Y CB -0.128 38.232 38.460 -0.167 0.000 1.001 591 Y HN 0.235 nan 8.280 nan 0.000 0.555 592 S N -0.677 114.811 115.700 -0.353 0.000 2.556 592 S HA 0.089 4.560 4.470 0.002 0.000 0.216 592 S C 0.692 175.143 174.600 -0.248 0.000 0.970 592 S CA -0.063 57.853 58.200 -0.474 0.000 0.912 592 S CB -0.609 61.880 63.200 -1.185 0.000 0.790 592 S HN 0.436 nan 8.310 nan 0.000 0.504 593 L N 0.333 121.456 121.223 -0.168 0.000 3.717 593 L HA -0.189 4.152 4.340 0.002 0.000 0.411 593 L C 1.028 177.881 176.870 -0.029 0.000 1.233 593 L CA 0.167 54.964 54.840 -0.072 0.000 0.917 593 L CB -2.317 39.734 42.059 -0.013 0.000 1.902 593 L HN 0.685 nan 8.230 nan 0.000 0.894 594 G N -0.774 108.009 108.800 -0.029 0.000 2.142 594 G HA2 -0.261 3.700 3.960 0.002 0.000 0.225 594 G HA3 -0.261 3.700 3.960 0.002 0.000 0.225 594 G C 0.253 175.205 174.900 0.087 0.000 1.015 594 G CA 0.377 45.513 45.100 0.060 0.000 0.716 594 G HN 0.435 nan 8.290 nan 0.000 0.508 595 K N -0.241 120.177 120.400 0.030 0.000 2.355 595 K HA 0.405 4.726 4.320 0.002 0.000 0.270 595 K C 1.003 177.787 176.600 0.307 0.000 1.003 595 K CA -0.257 56.101 56.287 0.118 0.000 0.957 595 K CB 0.632 33.159 32.500 0.045 0.000 0.939 595 K HN 0.412 nan 8.250 nan 0.000 0.482 596 M N 4.755 124.523 119.600 0.280 0.000 2.188 596 M HA 0.189 4.670 4.480 0.002 0.000 0.354 596 M C -2.299 174.089 176.300 0.148 0.000 1.342 596 M CA -1.480 53.971 55.300 0.252 0.000 1.117 596 M CB 0.797 33.516 32.600 0.198 0.000 1.670 596 M HN 0.197 nan 8.290 nan 0.000 0.466 597 P HA 0.047 nan 4.420 nan 0.000 0.268 597 P C -1.347 175.642 177.300 -0.517 0.000 1.205 597 P CA 0.427 63.006 63.100 -0.868 0.000 0.771 597 P CB -0.049 30.944 31.700 -1.179 0.000 0.858 598 Y N -0.679 119.412 120.300 -0.349 0.000 3.389 598 Y HA -0.249 4.302 4.550 0.002 0.000 0.213 598 Y C 1.610 177.500 175.900 -0.017 0.000 1.272 598 Y CA 0.768 58.811 58.100 -0.095 0.000 1.444 598 Y CB -2.888 35.541 38.460 -0.051 0.000 1.445 598 Y HN 0.487 nan 8.280 nan 0.000 0.583 599 E N 0.602 120.837 120.200 0.058 0.000 2.171 599 E HA -0.231 4.120 4.350 0.002 0.000 0.197 599 E C 1.857 178.448 176.600 -0.016 0.000 0.997 599 E CA 1.411 57.845 56.400 0.056 0.000 0.810 599 E CB 0.005 29.756 29.700 0.086 0.000 0.738 599 E HN 0.633 nan 8.360 nan 0.000 0.467 600 R N -1.006 119.402 120.500 -0.154 0.000 2.310 600 R HA 0.109 4.450 4.340 0.002 0.000 0.202 600 R C -0.340 175.662 176.300 -0.496 0.000 0.933 600 R CA 0.016 55.905 56.100 -0.351 0.000 1.054 600 R CB 0.283 30.280 30.300 -0.506 0.000 0.985 600 R HN -0.005 nan 8.270 nan 0.000 0.489 601 F N -0.137 119.802 119.950 -0.018 0.000 2.495 601 F HA 0.200 4.728 4.527 0.002 0.000 0.327 601 F C 1.049 176.844 175.800 -0.009 0.000 1.103 601 F CA -1.175 56.790 58.000 -0.058 0.000 0.949 601 F CB 1.543 40.458 39.000 -0.142 0.000 1.142 601 F HN -0.087 nan 8.300 nan 0.000 0.457 602 T N -1.242 113.435 114.554 0.205 0.000 2.701 602 T HA 0.046 4.397 4.350 0.002 0.000 0.303 602 T C 1.137 175.909 174.700 0.121 0.000 1.030 602 T CA -0.656 61.526 62.100 0.136 0.000 1.010 602 T CB 0.565 69.498 68.868 0.107 0.000 1.007 602 T HN 0.517 nan 8.240 nan 0.000 0.532 603 N N 0.945 119.706 118.700 0.102 0.000 2.069 603 N HA -0.154 4.587 4.740 0.002 0.000 0.191 603 N C 2.311 177.844 175.510 0.040 0.000 1.031 603 N CA 1.883 54.984 53.050 0.086 0.000 0.852 603 N CB -0.839 37.716 38.487 0.113 0.000 1.018 603 N HN 0.860 nan 8.380 nan 0.000 0.423 604 S N 0.405 116.127 115.700 0.037 0.000 2.402 604 S HA -0.029 4.442 4.470 0.002 0.000 0.229 604 S C 1.737 176.331 174.600 -0.010 0.000 1.021 604 S CA 0.795 58.997 58.200 0.003 0.000 0.974 604 S CB -0.215 62.990 63.200 0.009 0.000 0.800 604 S HN 0.308 nan 8.310 nan 0.000 0.484 605 E N 0.808 121.026 120.200 0.029 0.000 2.107 605 E HA -0.056 4.295 4.350 0.002 0.000 0.191 605 E C 2.119 178.646 176.600 -0.120 0.000 0.982 605 E CA 1.497 57.921 56.400 0.040 0.000 0.809 605 E CB -0.364 29.422 29.700 0.142 0.000 0.756 605 E HN 0.581 nan 8.360 nan 0.000 0.459 606 T N 0.946 115.412 114.554 -0.148 0.000 2.684 606 T HA -0.197 4.154 4.350 0.002 0.000 0.267 606 T C 2.004 176.514 174.700 -0.316 0.000 1.036 606 T CA 1.325 63.235 62.100 -0.318 0.000 1.148 606 T CB -0.261 68.469 68.868 -0.230 0.000 0.863 606 T HN 0.250 nan 8.240 nan 0.000 0.436 607 A N 1.542 124.246 122.820 -0.194 0.000 1.902 607 A HA -0.145 4.176 4.320 0.002 0.000 0.217 607 A C 2.208 179.670 177.584 -0.202 0.000 1.181 607 A CA 1.701 53.625 52.037 -0.189 0.000 0.623 607 A CB -0.543 18.378 19.000 -0.131 0.000 0.818 607 A HN 0.592 nan 8.150 nan 0.000 0.443 608 E N -0.938 119.158 120.200 -0.173 0.000 2.051 608 E HA -0.188 4.163 4.350 0.002 0.000 0.192 608 E C 2.003 178.432 176.600 -0.286 0.000 0.991 608 E CA 1.269 57.541 56.400 -0.212 0.000 0.799 608 E CB -0.378 29.201 29.700 -0.201 0.000 0.748 608 E HN 0.736 nan 8.360 nan 0.000 0.449 609 H N 0.202 119.047 119.070 -0.374 0.000 2.387 609 H HA -0.076 4.481 4.556 0.002 0.000 0.299 609 H C 2.342 177.476 175.328 -0.325 0.000 1.090 609 H CA 1.052 56.853 56.048 -0.412 0.000 1.332 609 H CB -0.005 29.319 29.762 -0.729 0.000 1.386 609 H HN 0.155 nan 8.280 nan 0.000 0.516 610 I N 0.785 121.205 120.570 -0.249 0.000 2.286 610 I HA -0.222 3.949 4.170 0.002 0.000 0.248 610 I C 2.788 178.802 176.117 -0.172 0.000 1.115 610 I CA 0.835 61.997 61.300 -0.230 0.000 1.392 610 I CB -0.174 37.633 38.000 -0.321 0.000 1.065 610 I HN 0.167 nan 8.210 nan 0.000 0.418 611 A N -0.180 122.522 122.820 -0.196 0.000 1.978 611 A HA -0.225 4.096 4.320 0.002 0.000 0.220 611 A C 2.131 179.636 177.584 -0.133 0.000 1.170 611 A CA 1.397 53.333 52.037 -0.168 0.000 0.636 611 A CB -0.335 18.553 19.000 -0.186 0.000 0.810 611 A HN 0.406 nan 8.150 nan 0.000 0.448 612 Q N -1.773 117.936 119.800 -0.152 0.000 2.451 612 Q HA 0.174 4.515 4.340 0.002 0.000 0.206 612 Q C 1.183 177.141 176.000 -0.070 0.000 0.947 612 Q CA 0.917 56.644 55.803 -0.126 0.000 0.937 612 Q CB 0.351 28.976 28.738 -0.189 0.000 1.025 612 Q HN 1.011 nan 8.270 nan 0.000 0.511 613 G N 0.714 109.482 108.800 -0.053 0.000 2.183 613 G HA2 -0.199 3.762 3.960 0.002 0.000 0.168 613 G HA3 -0.199 3.762 3.960 0.002 0.000 0.168 613 G C -0.274 174.642 174.900 0.027 0.000 1.008 613 G CA -0.075 45.024 45.100 -0.000 0.000 0.677 613 G HN 0.272 nan 8.290 nan 0.000 0.498 614 L N 1.665 122.886 121.223 -0.003 0.000 2.453 614 L HA 0.753 5.094 4.340 0.002 0.000 0.272 614 L C 0.357 177.240 176.870 0.022 0.000 1.182 614 L CA -0.023 54.833 54.840 0.028 0.000 0.858 614 L CB 0.372 42.413 42.059 -0.029 0.000 1.120 614 L HN 0.213 nan 8.230 nan 0.000 0.474 615 R N 4.073 124.617 120.500 0.073 0.000 2.855 615 R HA 0.540 4.881 4.340 0.002 0.000 0.266 615 R C -1.270 174.994 176.300 -0.060 0.000 1.034 615 R CA -0.993 55.075 56.100 -0.052 0.000 0.944 615 R CB 1.208 31.576 30.300 0.113 0.000 1.219 615 R HN 0.653 nan 8.270 nan 0.000 0.474 616 L N 2.321 123.268 121.223 -0.460 0.000 2.349 616 L HA 0.318 4.659 4.340 0.002 0.000 0.275 616 L C 0.268 177.195 176.870 0.096 0.000 1.115 616 L CA -0.608 53.894 54.840 -0.563 0.000 0.820 616 L CB 0.150 41.367 42.059 -1.404 0.000 1.135 616 L HN 0.527 nan 8.230 nan 0.000 0.445 617 Y N 0.859 121.293 120.300 0.224 0.000 2.296 617 Y HA 0.281 4.832 4.550 0.002 0.000 0.343 617 Y C 0.475 176.497 175.900 0.203 0.000 1.292 617 Y CA -1.097 57.142 58.100 0.232 0.000 1.490 617 Y CB 0.268 38.812 38.460 0.141 0.000 1.359 617 Y HN 0.458 nan 8.280 nan 0.000 0.599 618 R N 2.818 123.188 120.500 -0.216 0.000 2.370 618 R HA 0.247 4.588 4.340 0.002 0.000 0.309 618 R C -2.595 173.744 176.300 0.067 0.000 1.059 618 R CA -1.559 54.227 56.100 -0.523 0.000 0.981 618 R CB 0.061 29.794 30.300 -0.944 0.000 0.972 618 R HN 0.542 nan 8.270 nan 0.000 0.437 619 P HA -0.017 nan 4.420 nan 0.000 0.269 619 P C -0.013 177.323 177.300 0.059 0.000 1.209 619 P CA 0.063 63.178 63.100 0.025 0.000 0.776 619 P CB 0.538 32.133 31.700 -0.176 0.000 0.876 620 H N 2.682 121.765 119.070 0.021 0.000 2.390 620 H HA -0.134 4.423 4.556 0.002 0.000 0.298 620 H C 1.172 176.513 175.328 0.022 0.000 1.106 620 H CA 1.878 57.930 56.048 0.008 0.000 1.297 620 H CB -0.464 29.298 29.762 0.000 0.000 1.375 620 H HN 0.297 nan 8.280 nan 0.000 0.509 621 L N -0.020 121.133 121.223 -0.116 0.000 2.509 621 L HA 0.279 4.620 4.340 0.002 0.000 0.222 621 L C 1.141 178.065 176.870 0.091 0.000 1.123 621 L CA 0.063 54.857 54.840 -0.078 0.000 0.856 621 L CB -0.122 41.985 42.059 0.080 0.000 0.985 621 L HN 0.303 nan 8.230 nan 0.000 0.456 622 A N 0.608 123.436 122.820 0.014 0.000 2.409 622 A HA 0.374 4.695 4.320 0.002 0.000 0.262 622 A C 0.766 178.264 177.584 -0.142 0.000 1.113 622 A CA -0.238 51.666 52.037 -0.221 0.000 0.790 622 A CB 0.217 19.016 19.000 -0.335 0.000 1.046 622 A HN 0.323 nan 8.150 nan 0.000 0.496 623 S N 1.489 117.112 115.700 -0.127 0.000 2.617 623 S HA 0.096 4.567 4.470 0.002 0.000 0.259 623 S C 1.047 175.621 174.600 -0.044 0.000 1.301 623 S CA 0.454 58.611 58.200 -0.071 0.000 0.984 623 S CB 0.567 63.739 63.200 -0.046 0.000 0.954 623 S HN 0.826 nan 8.310 nan 0.000 0.572 624 E N 0.957 121.149 120.200 -0.013 0.000 2.058 624 E HA -0.228 4.123 4.350 0.002 0.000 0.194 624 E C 1.870 178.488 176.600 0.031 0.000 0.997 624 E CA 1.516 57.933 56.400 0.029 0.000 0.801 624 E CB -0.215 29.495 29.700 0.015 0.000 0.746 624 E HN 0.704 nan 8.360 nan 0.000 0.450 625 K N -0.036 120.360 120.400 -0.007 0.000 2.032 625 K HA -0.136 4.185 4.320 0.002 0.000 0.209 625 K C 2.206 178.776 176.600 -0.050 0.000 1.048 625 K CA 1.533 57.806 56.287 -0.023 0.000 0.927 625 K CB -0.152 32.335 32.500 -0.020 0.000 0.712 625 K HN 0.059 nan 8.250 nan 0.000 0.441 626 V N 0.639 120.498 119.914 -0.091 0.000 2.407 626 V HA -0.262 3.859 4.120 0.002 0.000 0.248 626 V C 2.007 178.013 176.094 -0.147 0.000 1.055 626 V CA 1.594 63.780 62.300 -0.190 0.000 1.049 626 V CB -0.521 31.045 31.823 -0.429 0.000 0.662 626 V HN 0.309 nan 8.190 nan 0.000 0.455 627 Y N 0.850 121.033 120.300 -0.194 0.000 2.263 627 Y HA -0.221 4.330 4.550 0.002 0.000 0.292 627 Y C 2.674 178.524 175.900 -0.084 0.000 1.130 627 Y CA 1.784 59.812 58.100 -0.120 0.000 1.179 627 Y CB -0.046 38.382 38.460 -0.052 0.000 0.998 627 Y HN 0.209 nan 8.280 nan 0.000 0.532 628 T N 1.198 115.679 114.554 -0.122 0.000 2.788 628 T HA -0.200 4.151 4.350 0.002 0.000 0.268 628 T C 1.761 176.354 174.700 -0.180 0.000 1.044 628 T CA 1.881 63.880 62.100 -0.168 0.000 1.139 628 T CB -0.337 68.485 68.868 -0.078 0.000 0.867 628 T HN 0.334 nan 8.240 nan 0.000 0.454 629 I N 1.810 122.281 120.570 -0.165 0.000 2.133 629 I HA -0.206 3.965 4.170 0.002 0.000 0.238 629 I C 2.690 178.636 176.117 -0.285 0.000 1.074 629 I CA 1.487 62.692 61.300 -0.159 0.000 1.342 629 I CB -0.476 37.471 38.000 -0.088 0.000 1.053 629 I HN 0.329 nan 8.210 nan 0.000 0.404 630 M N -0.488 118.875 119.600 -0.394 0.000 2.159 630 M HA -0.264 4.217 4.480 0.002 0.000 0.263 630 M C 2.443 177.953 176.300 -1.316 0.000 1.063 630 M CA 2.049 56.919 55.300 -0.716 0.000 1.110 630 M CB -1.085 31.172 32.600 -0.573 0.000 1.374 630 M HN 0.171 nan 8.290 nan 0.000 0.411 631 Y N 2.422 122.053 120.300 -1.115 0.000 2.314 631 Y HA -0.160 4.391 4.550 0.002 0.000 0.293 631 Y C 2.874 178.430 175.900 -0.572 0.000 1.129 631 Y CA 1.899 59.428 58.100 -0.951 0.000 1.201 631 Y CB -0.133 37.879 38.460 -0.746 0.000 0.999 631 Y HN 0.584 nan 8.280 nan 0.000 0.541 632 S N -1.706 113.805 115.700 -0.315 0.000 2.419 632 S HA -0.240 4.231 4.470 0.002 0.000 0.235 632 S C 1.905 176.355 174.600 -0.250 0.000 1.019 632 S CA 1.326 59.423 58.200 -0.173 0.000 0.982 632 S CB -1.435 61.689 63.200 -0.127 0.000 0.789 632 S HN 0.519 nan 8.310 nan 0.000 0.490 633 C N 0.109 119.116 119.300 -0.489 0.000 2.456 633 C HA 0.144 4.605 4.460 0.002 0.000 0.279 633 C C 1.159 175.925 174.990 -0.373 0.000 1.427 633 C CA -0.480 58.274 59.018 -0.440 0.000 1.778 633 C CB -1.588 25.819 27.740 -0.556 0.000 1.842 633 C HN 0.744 nan 8.230 nan 0.000 0.531 634 W N -0.093 120.881 121.300 -0.543 0.000 2.862 634 W HA 0.324 4.984 4.660 0.002 0.000 0.426 634 W C 0.627 176.940 176.519 -0.342 0.000 0.950 634 W CA -1.240 55.586 57.345 -0.864 0.000 2.150 634 W CB -1.622 27.024 29.460 -1.356 0.000 1.161 634 W HN 0.421 nan 8.180 nan 0.000 0.696 635 H N 0.930 120.005 119.070 0.008 0.000 2.897 635 H HA -0.026 4.531 4.556 0.002 0.000 0.347 635 H C 1.684 177.137 175.328 0.209 0.000 1.068 635 H CA 1.330 57.428 56.048 0.083 0.000 1.426 635 H CB 1.349 31.143 29.762 0.054 0.000 1.410 635 H HN -0.087 nan 8.280 nan 0.000 0.597 636 E N 2.550 122.761 120.200 0.019 0.000 2.118 636 E HA -0.118 4.233 4.350 0.002 0.000 0.195 636 E C -0.184 176.535 176.600 0.199 0.000 0.992 636 E CA 1.270 57.741 56.400 0.118 0.000 0.804 636 E CB 0.207 29.910 29.700 0.004 0.000 0.741 636 E HN 0.355 nan 8.360 nan 0.000 0.458 637 K N 0.184 120.796 120.400 0.355 0.000 2.253 637 K HA 0.296 4.617 4.320 0.002 0.000 0.277 637 K C 0.565 177.283 176.600 0.196 0.000 1.053 637 K CA 0.343 56.782 56.287 0.252 0.000 0.892 637 K CB 1.529 34.171 32.500 0.237 0.000 1.102 637 K HN 0.107 nan 8.250 nan 0.000 0.469 638 A N 3.588 126.481 122.820 0.121 0.000 1.917 638 A HA -0.220 4.101 4.320 0.002 0.000 0.219 638 A C 1.395 179.005 177.584 0.042 0.000 1.182 638 A CA 2.079 54.172 52.037 0.093 0.000 0.633 638 A CB -0.286 18.748 19.000 0.058 0.000 0.819 638 A HN 0.810 nan 8.150 nan 0.000 0.448 639 D N -0.500 119.908 120.400 0.013 0.000 2.348 639 D HA -0.104 4.537 4.640 0.002 0.000 0.216 639 D C 1.041 177.296 176.300 -0.074 0.000 0.970 639 D CA 0.712 54.698 54.000 -0.024 0.000 0.889 639 D CB -0.364 40.423 40.800 -0.022 0.000 0.912 639 D HN 0.499 nan 8.370 nan 0.000 0.524 640 E N 0.356 120.484 120.200 -0.119 0.000 2.463 640 E HA 0.093 4.444 4.350 0.002 0.000 0.193 640 E C 0.272 176.703 176.600 -0.281 0.000 1.041 640 E CA -0.112 56.096 56.400 -0.320 0.000 0.879 640 E CB 0.655 29.906 29.700 -0.748 0.000 0.997 640 E HN 0.390 nan 8.360 nan 0.000 0.478 641 R N 1.705 122.140 120.500 -0.108 0.000 2.536 641 R HA 0.341 4.682 4.340 0.002 0.000 0.279 641 R C -2.187 174.047 176.300 -0.111 0.000 1.001 641 R CA -1.713 54.344 56.100 -0.071 0.000 1.027 641 R CB 0.326 30.630 30.300 0.008 0.000 1.096 641 R HN -0.075 nan 8.270 nan 0.000 0.502 642 P HA 0.028 nan 4.420 nan 0.000 0.275 642 P C -0.223 176.951 177.300 -0.210 0.000 1.266 642 P CA -0.295 62.714 63.100 -0.151 0.000 0.793 642 P CB 0.475 32.087 31.700 -0.146 0.000 1.074 643 T N -3.100 111.346 114.554 -0.180 0.000 2.847 643 T HA 0.299 4.650 4.350 0.002 0.000 0.279 643 T C 1.085 175.621 174.700 -0.273 0.000 0.984 643 T CA -0.318 61.660 62.100 -0.204 0.000 0.988 643 T CB -0.042 68.778 68.868 -0.081 0.000 1.040 643 T HN 0.162 nan 8.240 nan 0.000 0.528 644 F N 0.076 119.954 119.950 -0.121 0.000 2.293 644 F HA 0.108 4.636 4.527 0.002 0.000 0.300 644 F C 2.663 178.376 175.800 -0.145 0.000 1.086 644 F CA 0.978 58.861 58.000 -0.195 0.000 1.375 644 F CB -0.192 38.671 39.000 -0.229 0.000 1.045 644 F HN 0.605 nan 8.300 nan 0.000 0.516 645 K N 1.042 121.475 120.400 0.054 0.000 2.026 645 K HA -0.169 4.152 4.320 0.002 0.000 0.208 645 K C 1.986 178.585 176.600 -0.002 0.000 1.048 645 K CA 1.468 57.768 56.287 0.022 0.000 0.929 645 K CB -0.255 32.253 32.500 0.014 0.000 0.713 645 K HN 0.219 nan 8.250 nan 0.000 0.439 646 I N 1.164 121.716 120.570 -0.030 0.000 2.142 646 I HA -0.328 3.843 4.170 0.002 0.000 0.240 646 I C 2.244 178.343 176.117 -0.030 0.000 1.078 646 I CA 1.189 62.467 61.300 -0.037 0.000 1.343 646 I CB -0.281 37.683 38.000 -0.060 0.000 1.046 646 I HN 0.179 nan 8.210 nan 0.000 0.405 647 L N -0.163 121.028 121.223 -0.052 0.000 2.013 647 L HA -0.275 4.066 4.340 0.002 0.000 0.212 647 L C 2.603 179.494 176.870 0.034 0.000 1.073 647 L CA 1.187 56.019 54.840 -0.013 0.000 0.753 647 L CB -0.680 41.345 42.059 -0.056 0.000 0.890 647 L HN 0.267 nan 8.230 nan 0.000 0.432 648 L N -0.005 121.233 121.223 0.025 0.000 1.990 648 L HA -0.288 4.053 4.340 0.002 0.000 0.213 648 L C 2.929 179.824 176.870 0.041 0.000 1.072 648 L CA 2.356 57.221 54.840 0.042 0.000 0.755 648 L CB -0.733 41.345 42.059 0.032 0.000 0.889 648 L HN 0.461 nan 8.230 nan 0.000 0.432 649 S N -0.731 114.984 115.700 0.026 0.000 2.370 649 S HA -0.226 4.245 4.470 0.002 0.000 0.226 649 S C 1.913 176.527 174.600 0.023 0.000 1.033 649 S CA 1.490 59.703 58.200 0.022 0.000 1.011 649 S CB -0.742 62.465 63.200 0.012 0.000 0.852 649 S HN 0.595 nan 8.310 nan 0.000 0.457 650 N N 1.869 120.581 118.700 0.020 0.000 2.104 650 N HA 0.034 4.775 4.740 0.002 0.000 0.190 650 N C 1.755 177.285 175.510 0.034 0.000 1.024 650 N CA 1.652 54.713 53.050 0.018 0.000 0.853 650 N CB -0.645 37.847 38.487 0.008 0.000 1.008 650 N HN 0.520 nan 8.380 nan 0.000 0.424 651 I N 0.821 121.426 120.570 0.059 0.000 2.179 651 I HA -0.224 3.947 4.170 0.002 0.000 0.242 651 I C 1.902 178.057 176.117 0.064 0.000 1.088 651 I CA 0.799 62.147 61.300 0.079 0.000 1.357 651 I CB -0.212 37.863 38.000 0.125 0.000 1.051 651 I HN 0.074 nan 8.210 nan 0.000 0.409 652 L N 0.213 121.469 121.223 0.055 0.000 2.127 652 L HA -0.252 4.089 4.340 0.002 0.000 0.211 652 L C 2.074 178.966 176.870 0.036 0.000 1.089 652 L CA 1.153 56.020 54.840 0.045 0.000 0.757 652 L CB -0.849 41.234 42.059 0.040 0.000 0.899 652 L HN 0.300 nan 8.230 nan 0.000 0.434 653 D N -0.109 120.309 120.400 0.030 0.000 2.117 653 D HA -0.127 4.514 4.640 0.002 0.000 0.198 653 D C 2.357 178.671 176.300 0.023 0.000 0.982 653 D CA 1.106 55.119 54.000 0.022 0.000 0.828 653 D CB -0.224 40.585 40.800 0.015 0.000 0.967 653 D HN 0.147 nan 8.370 nan 0.000 0.464 654 V N 1.080 121.010 119.914 0.027 0.000 2.515 654 V HA -0.171 3.950 4.120 0.002 0.000 0.250 654 V C 2.477 178.593 176.094 0.037 0.000 1.058 654 V CA 1.013 63.330 62.300 0.028 0.000 1.064 654 V CB -0.399 31.440 31.823 0.026 0.000 0.675 654 V HN 0.199 nan 8.190 nan 0.000 0.461 655 M N -0.469 119.157 119.600 0.044 0.000 2.213 655 M HA -0.177 4.304 4.480 0.002 0.000 0.263 655 M C 1.857 178.178 176.300 0.035 0.000 1.062 655 M CA 1.544 56.871 55.300 0.045 0.000 1.105 655 M CB -0.501 32.128 32.600 0.049 0.000 1.385 655 M HN 0.331 nan 8.290 nan 0.000 0.417 656 D N 0.381 120.798 120.400 0.029 0.000 2.183 656 D HA -0.091 4.550 4.640 0.002 0.000 0.203 656 D C 0.912 177.225 176.300 0.021 0.000 0.969 656 D CA 1.168 55.182 54.000 0.024 0.000 0.842 656 D CB 0.018 40.830 40.800 0.020 0.000 0.957 656 D HN 0.446 nan 8.370 nan 0.000 0.484 657 E N -0.057 120.156 120.200 0.021 0.000 2.496 657 E HA 0.196 4.547 4.350 0.002 0.000 0.200 657 E C 0.003 176.615 176.600 0.020 0.000 1.016 657 E CA -0.025 56.386 56.400 0.018 0.000 0.962 657 E CB 0.950 30.658 29.700 0.014 0.000 1.071 657 E HN 0.217 nan 8.360 nan 0.000 0.457 658 E N 0.000 120.216 120.200 0.026 0.000 2.725 658 E HA 0.000 4.351 4.350 0.002 0.000 0.291 658 E CA 0.000 56.418 56.400 0.030 0.000 0.976 658 E CB 0.000 29.724 29.700 0.039 0.000 0.812 658 E HN 0.000 nan 8.360 nan 0.000 0.440