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 2jed_1_A DATA FIRST_RESID 375 DATA SEQUENCE LKIEDFELHK MLGKGSFGKV FLAEFKKTNQ FFAIKALKKD VVLMDDDVEC DATA SEQUENCE TMVEKRVLSL AWEHPFLTHM FCTFQTKENL FFVMEYLNGG DLMYHIQSCH DATA SEQUENCE KFDLSRATFY AAEIILGLQF LHSKGIVYRD LKLDNILLDK DGHIKIADFG DATA SEQUENCE MCKENMLGDA KTNEFCGTPD YIAPEILLGQ KYNHSVDWWS FGVLLYEMLI DATA SEQUENCE GQSPFHGQDE EELFHSIRMD NPFYPRWLEK EAKDLLVKLF VREPEKRLGV DATA SEQUENCE RGDIRQHPLF REINWEELER KEIDPPFRPK VKSPFDCSNF DKEFLNEKPR DATA SEQUENCE LXFADRALIN SMDQNMFRNF XFMNPG 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 375 L HA 0.000 nan 4.340 nan 0.000 0.249 375 L C 0.000 176.479 176.870 -0.651 0.000 1.165 375 L CA 0.000 54.473 54.840 -0.612 0.000 0.813 375 L CB 0.000 41.745 42.059 -0.523 0.000 0.961 376 K N 0.094 120.140 120.400 -0.588 0.000 2.535 376 K HA 0.430 4.751 4.320 0.001 0.000 0.251 376 K C -0.212 176.364 176.600 -0.040 0.000 0.942 376 K CA -0.595 55.554 56.287 -0.230 0.000 0.798 376 K CB 2.593 35.012 32.500 -0.135 0.000 1.267 376 K HN 0.451 nan 8.250 nan 0.000 0.434 377 I N 3.145 123.791 120.570 0.128 0.000 2.756 377 I HA -0.111 4.059 4.170 0.001 0.000 0.262 377 I C 1.041 177.209 176.117 0.085 0.000 1.225 377 I CA 1.549 62.904 61.300 0.092 0.000 1.472 377 I CB 0.138 37.890 38.000 -0.414 0.000 1.094 377 I HN 0.668 nan 8.210 nan 0.000 0.454 378 E N 0.316 120.517 120.200 0.001 0.000 2.347 378 E HA -0.145 4.205 4.350 0.001 0.000 0.196 378 E C 1.338 177.844 176.600 -0.157 0.000 1.008 378 E CA 0.753 57.115 56.400 -0.063 0.000 0.852 378 E CB -0.222 29.438 29.700 -0.067 0.000 0.783 378 E HN 0.508 nan 8.360 nan 0.000 0.505 379 D N -0.969 119.286 120.400 -0.242 0.000 2.363 379 D HA -0.004 4.636 4.640 0.001 0.000 0.220 379 D C -0.471 175.331 176.300 -0.829 0.000 0.994 379 D CA 0.542 54.166 54.000 -0.626 0.000 0.890 379 D CB 0.105 40.441 40.800 -0.774 0.000 0.906 379 D HN 0.094 nan 8.370 nan 0.000 0.530 380 F N 0.086 119.899 119.950 -0.228 0.000 2.522 380 F HA 0.387 4.914 4.527 0.001 0.000 0.324 380 F C 0.420 176.125 175.800 -0.159 0.000 1.077 380 F CA -1.366 56.549 58.000 -0.141 0.000 0.944 380 F CB 1.620 40.590 39.000 -0.050 0.000 1.175 380 F HN -0.416 nan 8.300 nan 0.000 0.468 381 E N 2.734 122.956 120.200 0.037 0.000 2.109 381 E HA 0.407 4.757 4.350 0.001 0.000 0.278 381 E C -1.366 175.162 176.600 -0.119 0.000 0.954 381 E CA -0.270 56.060 56.400 -0.116 0.000 0.779 381 E CB 0.682 30.247 29.700 -0.225 0.000 1.093 381 E HN 0.540 nan 8.360 nan 0.000 0.401 382 L N 6.504 127.639 121.223 -0.147 0.000 2.312 382 L HA 0.215 4.556 4.340 0.001 0.000 0.287 382 L C 1.205 178.048 176.870 -0.045 0.000 1.091 382 L CA -0.442 54.335 54.840 -0.105 0.000 0.846 382 L CB 0.284 42.144 42.059 -0.332 0.000 1.219 382 L HN 0.678 nan 8.230 nan 0.000 0.439 383 H N 2.162 121.352 119.070 0.200 0.000 2.343 383 H HA 0.193 4.749 4.556 0.001 0.000 0.303 383 H C 0.219 175.714 175.328 0.277 0.000 1.068 383 H CA 0.871 57.086 56.048 0.279 0.000 1.359 383 H CB 0.647 30.681 29.762 0.454 0.000 1.402 383 H HN 0.425 nan 8.280 nan 0.000 0.515 384 K N 0.273 120.926 120.400 0.422 0.000 2.508 384 K HA 0.261 4.581 4.320 0.001 0.000 0.260 384 K C -0.717 176.145 176.600 0.438 0.000 0.949 384 K CA -0.651 55.866 56.287 0.382 0.000 0.834 384 K CB 2.840 35.553 32.500 0.354 0.000 1.365 384 K HN 0.004 nan 8.250 nan 0.000 0.437 385 M N 4.048 123.876 119.600 0.380 0.000 2.108 385 M HA 0.159 4.640 4.480 0.001 0.000 0.347 385 M C 0.464 176.868 176.300 0.174 0.000 1.326 385 M CA -0.176 55.242 55.300 0.196 0.000 1.126 385 M CB 0.217 32.904 32.600 0.146 0.000 1.606 385 M HN 0.572 nan 8.290 nan 0.000 0.462 386 L N 4.015 125.282 121.223 0.074 0.000 2.072 386 L HA 0.203 4.543 4.340 0.001 0.000 0.205 386 L C 1.149 178.089 176.870 0.116 0.000 1.079 386 L CA 0.563 55.459 54.840 0.093 0.000 0.752 386 L CB -0.352 41.665 42.059 -0.071 0.000 0.906 386 L HN 0.840 nan 8.230 nan 0.000 0.436 387 G N -1.027 107.737 108.800 -0.060 0.000 2.523 387 G HA2 0.417 4.377 3.960 0.001 0.000 0.291 387 G HA3 0.417 4.377 3.960 0.001 0.000 0.291 387 G C -1.939 172.675 174.900 -0.477 0.000 1.450 387 G CA -0.507 44.467 45.100 -0.210 0.000 0.790 387 G HN -0.183 nan 8.290 nan 0.000 0.496 388 K N -0.335 119.450 120.400 -1.026 0.000 2.501 388 K HA 0.713 5.034 4.320 0.001 0.000 0.252 388 K C -0.147 175.919 176.600 -0.890 0.000 0.934 388 K CA -0.002 55.750 56.287 -0.892 0.000 0.797 388 K CB 2.174 34.084 32.500 -0.984 0.000 1.270 388 K HN 1.539 nan 8.250 nan 0.000 0.431 389 G N 0.153 108.336 108.800 -1.029 0.000 2.452 389 G HA2 -0.035 3.926 3.960 0.001 0.000 0.224 389 G HA3 -0.035 3.926 3.960 0.001 0.000 0.224 389 G C 0.208 174.598 174.900 -0.850 0.000 1.208 389 G CA 0.029 44.564 45.100 -0.940 0.000 0.946 389 G HN 0.519 nan 8.290 nan 0.000 0.481 390 S N -0.172 115.141 115.700 -0.645 0.000 2.469 390 S HA -0.025 4.445 4.470 0.001 0.000 0.238 390 S C 1.833 176.276 174.600 -0.260 0.000 0.998 390 S CA 2.078 60.087 58.200 -0.319 0.000 0.957 390 S CB -0.607 62.513 63.200 -0.132 0.000 0.764 390 S HN 1.115 nan 8.310 nan 0.000 0.514 391 F N 0.354 120.236 119.950 -0.113 0.000 2.727 391 F HA 0.658 5.186 4.527 0.001 0.000 0.302 391 F C 1.360 177.064 175.800 -0.160 0.000 1.097 391 F CA -0.499 57.416 58.000 -0.143 0.000 1.330 391 F CB -0.634 38.271 39.000 -0.159 0.000 1.084 391 F HN 0.389 nan 8.300 nan 0.000 0.578 392 G N 1.309 109.933 108.800 -0.293 0.000 2.603 392 G HA2 -0.183 3.777 3.960 0.001 0.000 0.245 392 G HA3 -0.183 3.777 3.960 0.001 0.000 0.245 392 G C -0.679 174.089 174.900 -0.220 0.000 1.195 392 G CA -0.353 44.634 45.100 -0.188 0.000 0.953 392 G HN 0.362 nan 8.290 nan 0.000 0.566 393 K N -0.330 119.998 120.400 -0.119 0.000 2.378 393 K HA 0.654 4.974 4.320 0.001 0.000 0.252 393 K C -1.088 175.356 176.600 -0.259 0.000 0.931 393 K CA -0.692 55.436 56.287 -0.266 0.000 0.794 393 K CB 2.882 35.156 32.500 -0.376 0.000 1.181 393 K HN 0.474 nan 8.250 nan 0.000 0.425 394 V N 4.086 123.791 119.914 -0.348 0.000 2.483 394 V HA 0.471 4.591 4.120 0.001 0.000 0.297 394 V C -1.001 174.874 176.094 -0.365 0.000 1.027 394 V CA -0.849 61.302 62.300 -0.248 0.000 0.855 394 V CB 0.869 32.597 31.823 -0.158 0.000 0.995 394 V HN 0.579 nan 8.190 nan 0.000 0.424 395 F N 3.832 123.823 119.950 0.067 0.000 2.450 395 F HA 0.583 5.110 4.527 0.001 0.000 0.332 395 F C -0.005 175.825 175.800 0.050 0.000 1.093 395 F CA -0.979 57.065 58.000 0.072 0.000 1.003 395 F CB 1.717 40.762 39.000 0.075 0.000 1.151 395 F HN 0.330 nan 8.300 nan 0.000 0.474 396 L N 3.456 124.816 121.223 0.228 0.000 2.433 396 L HA 0.550 4.891 4.340 0.001 0.000 0.275 396 L C -0.278 176.731 176.870 0.231 0.000 1.128 396 L CA -0.001 54.868 54.840 0.049 0.000 0.875 396 L CB -0.634 41.384 42.059 -0.068 0.000 1.171 396 L HN 0.636 nan 8.230 nan 0.000 0.463 397 A N 5.053 128.018 122.820 0.241 0.000 2.365 397 A HA 0.642 4.962 4.320 0.001 0.000 0.318 397 A C -0.721 177.118 177.584 0.425 0.000 1.091 397 A CA -0.661 51.577 52.037 0.336 0.000 0.763 397 A CB 0.946 20.081 19.000 0.225 0.000 1.248 397 A HN 0.725 nan 8.150 nan 0.000 0.442 398 E N 2.059 122.472 120.200 0.355 0.000 2.158 398 E HA 0.419 4.770 4.350 0.001 0.000 0.271 398 E C -1.442 175.279 176.600 0.202 0.000 0.911 398 E CA -0.557 55.858 56.400 0.025 0.000 0.767 398 E CB 0.865 30.429 29.700 -0.227 0.000 1.120 398 E HN 0.546 nan 8.360 nan 0.000 0.405 399 F N 5.367 125.374 119.950 0.096 0.000 2.557 399 F HA 0.029 4.557 4.527 0.001 0.000 0.384 399 F C 1.439 177.126 175.800 -0.189 0.000 1.057 399 F CA 0.269 58.163 58.000 -0.177 0.000 1.169 399 F CB 0.565 39.529 39.000 -0.060 0.000 1.070 399 F HN 0.625 nan 8.300 nan 0.000 0.554 400 K N 3.630 123.665 120.400 -0.608 0.000 2.117 400 K HA -0.320 4.000 4.320 0.001 0.000 0.215 400 K C 1.454 177.935 176.600 -0.199 0.000 1.053 400 K CA 2.510 58.577 56.287 -0.367 0.000 0.935 400 K CB -0.036 32.220 32.500 -0.407 0.000 0.719 400 K HN 0.766 nan 8.250 nan 0.000 0.460 401 K N -3.513 116.793 120.400 -0.157 0.000 1.302 401 K HA -0.040 4.280 4.320 0.001 0.000 0.079 401 K C 0.742 177.345 176.600 0.006 0.000 2.369 401 K CA 0.810 56.990 56.287 -0.178 0.000 1.020 401 K CB 0.188 32.395 32.500 -0.487 0.000 2.630 401 K HN 0.029 nan 8.250 nan 0.000 0.345 402 T N 0.078 114.686 114.554 0.090 0.000 3.123 402 T HA 0.119 4.470 4.350 0.001 0.000 0.259 402 T C -0.398 174.332 174.700 0.051 0.000 0.871 402 T CA 0.331 62.506 62.100 0.124 0.000 0.857 402 T CB 0.357 69.375 68.868 0.250 0.000 1.267 402 T HN 0.272 nan 8.240 nan 0.000 0.556 403 N N 1.768 120.467 118.700 -0.002 0.000 2.776 403 N HA -0.133 4.608 4.740 0.001 0.000 0.250 403 N C -0.260 175.116 175.510 -0.223 0.000 1.112 403 N CA 0.656 53.631 53.050 -0.125 0.000 0.733 403 N CB -1.153 37.322 38.487 -0.020 0.000 1.097 403 N HN 0.579 nan 8.380 nan 0.000 0.558 404 Q N -0.650 119.060 119.800 -0.149 0.000 2.243 404 Q HA 0.535 4.875 4.340 0.001 0.000 0.252 404 Q C -0.397 175.366 176.000 -0.395 0.000 0.909 404 Q CA -0.279 55.400 55.803 -0.207 0.000 0.922 404 Q CB 0.708 29.351 28.738 -0.158 0.000 1.215 404 Q HN 0.131 nan 8.270 nan 0.000 0.427 405 F N 1.970 121.722 119.950 -0.330 0.000 2.422 405 F HA 0.549 5.077 4.527 0.001 0.000 0.333 405 F C -0.370 175.127 175.800 -0.505 0.000 1.095 405 F CA -0.306 57.541 58.000 -0.255 0.000 1.038 405 F CB 0.882 39.744 39.000 -0.230 0.000 1.156 405 F HN 0.420 nan 8.300 nan 0.000 0.483 406 F N 0.497 120.621 119.950 0.291 0.000 2.664 406 F HA 0.738 5.265 4.527 0.001 0.000 0.317 406 F C -0.373 175.541 175.800 0.190 0.000 1.108 406 F CA -1.329 56.859 58.000 0.313 0.000 0.957 406 F CB 1.410 40.614 39.000 0.339 0.000 1.365 406 F HN 0.445 nan 8.300 nan 0.000 0.475 407 A N 1.641 124.728 122.820 0.445 0.000 2.317 407 A HA 0.848 5.168 4.320 0.001 0.000 0.327 407 A C -1.051 176.685 177.584 0.254 0.000 1.178 407 A CA -0.507 51.698 52.037 0.280 0.000 0.817 407 A CB 0.503 19.655 19.000 0.254 0.000 1.189 407 A HN 0.666 nan 8.150 nan 0.000 0.489 408 I N 2.371 123.069 120.570 0.213 0.000 2.410 408 I HA 0.277 4.448 4.170 0.001 0.000 0.286 408 I C 0.073 176.347 176.117 0.260 0.000 1.009 408 I CA -0.497 60.928 61.300 0.209 0.000 1.111 408 I CB 1.870 39.919 38.000 0.082 0.000 1.262 408 I HN 0.708 nan 8.210 nan 0.000 0.443 409 K N 6.017 126.565 120.400 0.247 0.000 2.297 409 K HA 0.667 4.987 4.320 0.001 0.000 0.286 409 K C -0.741 176.077 176.600 0.364 0.000 1.053 409 K CA -0.241 56.162 56.287 0.193 0.000 0.940 409 K CB 1.134 33.624 32.500 -0.016 0.000 1.019 409 K HN 0.725 nan 8.250 nan 0.000 0.475 410 A N 5.736 128.725 122.820 0.281 0.000 2.331 410 A HA 0.591 4.911 4.320 0.001 0.000 0.320 410 A C -1.124 176.486 177.584 0.044 0.000 1.138 410 A CA -0.875 51.300 52.037 0.231 0.000 0.790 410 A CB 0.733 20.020 19.000 0.479 0.000 1.206 410 A HN 0.737 nan 8.150 nan 0.000 0.470 411 L N 2.332 123.493 121.223 -0.104 0.000 2.362 411 L HA 0.465 4.806 4.340 0.001 0.000 0.271 411 L C -0.378 176.343 176.870 -0.248 0.000 1.002 411 L CA -1.179 53.581 54.840 -0.134 0.000 0.818 411 L CB 2.154 44.156 42.059 -0.095 0.000 1.298 411 L HN 0.537 nan 8.230 nan 0.000 0.420 412 K N 2.511 122.811 120.400 -0.167 0.000 2.312 412 K HA 0.195 4.516 4.320 0.001 0.000 0.287 412 K C 0.532 177.024 176.600 -0.181 0.000 1.062 412 K CA -0.195 55.995 56.287 -0.161 0.000 0.934 412 K CB 1.450 33.905 32.500 -0.074 0.000 1.027 412 K HN 0.475 nan 8.250 nan 0.000 0.478 413 K N 1.354 121.609 120.400 -0.241 0.000 2.097 413 K HA -0.175 4.146 4.320 0.001 0.000 0.206 413 K C 1.201 177.795 176.600 -0.009 0.000 1.049 413 K CA 1.813 57.964 56.287 -0.227 0.000 0.933 413 K CB 0.192 32.539 32.500 -0.255 0.000 0.717 413 K HN 0.626 nan 8.250 nan 0.000 0.442 414 D N 0.471 120.866 120.400 -0.008 0.000 2.149 414 D HA -0.119 4.522 4.640 0.001 0.000 0.201 414 D C 1.871 178.185 176.300 0.023 0.000 0.972 414 D CA 0.872 54.888 54.000 0.026 0.000 0.835 414 D CB -0.436 40.377 40.800 0.023 0.000 0.966 414 D HN -0.016 nan 8.370 nan 0.000 0.476 415 V N 1.001 120.915 119.914 0.001 0.000 2.358 415 V HA -0.194 3.926 4.120 0.001 0.000 0.246 415 V C 2.947 179.048 176.094 0.011 0.000 1.047 415 V CA 1.043 63.343 62.300 -0.001 0.000 1.035 415 V CB -0.299 31.512 31.823 -0.019 0.000 0.658 415 V HN 0.088 nan 8.190 nan 0.000 0.452 416 V N -0.325 119.598 119.914 0.016 0.000 2.332 416 V HA -0.262 3.859 4.120 0.001 0.000 0.248 416 V C 2.360 178.513 176.094 0.098 0.000 1.055 416 V CA 2.118 64.457 62.300 0.064 0.000 1.038 416 V CB -0.545 31.332 31.823 0.090 0.000 0.651 416 V HN 0.467 nan 8.190 nan 0.000 0.450 417 L N -1.030 120.257 121.223 0.107 0.000 2.072 417 L HA -0.069 4.271 4.340 0.001 0.000 0.205 417 L C 2.327 179.221 176.870 0.041 0.000 1.079 417 L CA 1.819 56.705 54.840 0.078 0.000 0.752 417 L CB -0.521 41.587 42.059 0.081 0.000 0.906 417 L HN 0.162 nan 8.230 nan 0.000 0.436 418 M N -0.689 118.932 119.600 0.034 0.000 2.065 418 M HA -0.228 4.253 4.480 0.001 0.000 0.259 418 M C 1.691 178.003 176.300 0.020 0.000 1.069 418 M CA 1.622 56.935 55.300 0.022 0.000 1.110 418 M CB -1.376 31.235 32.600 0.018 0.000 1.328 418 M HN 0.216 nan 8.290 nan 0.000 0.405 419 D N -0.101 120.311 120.400 0.021 0.000 2.378 419 D HA -0.071 4.569 4.640 0.001 0.000 0.222 419 D C 0.198 176.513 176.300 0.024 0.000 0.980 419 D CA 0.666 54.677 54.000 0.018 0.000 0.907 419 D CB -0.382 40.425 40.800 0.013 0.000 0.899 419 D HN 0.347 nan 8.370 nan 0.000 0.527 420 D N 0.115 120.531 120.400 0.028 0.000 2.746 420 D HA -0.158 4.483 4.640 0.001 0.000 0.236 420 D C -0.840 175.480 176.300 0.033 0.000 1.129 420 D CA 0.416 54.430 54.000 0.025 0.000 0.691 420 D CB -0.861 39.949 40.800 0.017 0.000 1.077 420 D HN 0.067 nan 8.370 nan 0.000 0.432 421 D N -0.854 119.577 120.400 0.052 0.000 2.593 421 D HA 0.189 4.830 4.640 0.001 0.000 0.241 421 D C 1.779 178.144 176.300 0.109 0.000 1.257 421 D CA -0.187 53.855 54.000 0.069 0.000 0.828 421 D CB 0.495 41.333 40.800 0.062 0.000 1.049 421 D HN 0.213 nan 8.370 nan 0.000 0.490 422 V N 0.358 120.323 119.914 0.086 0.000 2.358 422 V HA -0.203 3.917 4.120 0.001 0.000 0.246 422 V C 2.422 178.562 176.094 0.077 0.000 1.047 422 V CA 1.572 63.919 62.300 0.077 0.000 1.035 422 V CB -0.039 31.695 31.823 -0.147 0.000 0.658 422 V HN 0.136 nan 8.190 nan 0.000 0.452 423 E N -0.547 119.678 120.200 0.043 0.000 2.152 423 E HA -0.177 4.173 4.350 0.001 0.000 0.192 423 E C 2.138 178.793 176.600 0.092 0.000 0.983 423 E CA 1.525 57.957 56.400 0.053 0.000 0.818 423 E CB -0.657 29.059 29.700 0.027 0.000 0.758 423 E HN 0.573 nan 8.360 nan 0.000 0.467 424 C N -0.065 119.293 119.300 0.096 0.000 2.413 424 C HA -0.136 4.325 4.460 0.001 0.000 0.276 424 C C 2.629 177.716 174.990 0.161 0.000 1.248 424 C CA 1.673 60.755 59.018 0.108 0.000 1.742 424 C CB -1.153 26.640 27.740 0.087 0.000 2.017 424 C HN 0.535 nan 8.230 nan 0.000 0.481 425 T N 0.583 115.263 114.554 0.211 0.000 2.777 425 T HA -0.135 4.215 4.350 0.001 0.000 0.266 425 T C 1.824 176.763 174.700 0.398 0.000 1.040 425 T CA 1.283 63.577 62.100 0.323 0.000 1.141 425 T CB -0.183 68.889 68.868 0.340 0.000 0.868 425 T HN 0.348 nan 8.240 nan 0.000 0.444 426 M N 0.802 120.588 119.600 0.310 0.000 2.200 426 M HA 0.027 4.507 4.480 0.001 0.000 0.265 426 M C 2.489 178.910 176.300 0.201 0.000 1.066 426 M CA 0.898 56.370 55.300 0.286 0.000 1.127 426 M CB -1.363 31.356 32.600 0.198 0.000 1.379 426 M HN 0.125 nan 8.290 nan 0.000 0.420 427 V N 0.479 120.488 119.914 0.158 0.000 2.295 427 V HA -0.269 3.852 4.120 0.001 0.000 0.246 427 V C 2.390 178.567 176.094 0.138 0.000 1.049 427 V CA 2.139 64.509 62.300 0.117 0.000 1.024 427 V CB -0.810 31.072 31.823 0.098 0.000 0.648 427 V HN 0.511 nan 8.190 nan 0.000 0.447 428 E N 0.272 120.589 120.200 0.196 0.000 2.085 428 E HA -0.282 4.069 4.350 0.001 0.000 0.194 428 E C 2.376 179.125 176.600 0.248 0.000 0.994 428 E CA 1.460 57.994 56.400 0.224 0.000 0.801 428 E CB -0.166 29.653 29.700 0.198 0.000 0.743 428 E HN 0.438 nan 8.360 nan 0.000 0.453 429 K N 0.975 121.574 120.400 0.332 0.000 2.057 429 K HA -0.170 4.150 4.320 0.001 0.000 0.207 429 K C 2.124 178.690 176.600 -0.056 0.000 1.049 429 K CA 1.296 57.695 56.287 0.188 0.000 0.931 429 K CB -0.146 32.412 32.500 0.097 0.000 0.714 429 K HN 0.109 nan 8.250 nan 0.000 0.440 430 R N 0.283 120.767 120.500 -0.028 0.000 2.081 430 R HA -0.079 4.261 4.340 0.001 0.000 0.235 430 R C 2.421 178.638 176.300 -0.138 0.000 1.131 430 R CA 1.383 57.421 56.100 -0.103 0.000 0.960 430 R CB -0.361 29.919 30.300 -0.033 0.000 0.856 430 R HN 0.034 nan 8.270 nan 0.000 0.436 431 V N 1.627 121.488 119.914 -0.087 0.000 2.295 431 V HA -0.223 3.898 4.120 0.001 0.000 0.246 431 V C 2.339 178.269 176.094 -0.273 0.000 1.049 431 V CA 1.612 63.815 62.300 -0.162 0.000 1.024 431 V CB -0.429 31.332 31.823 -0.103 0.000 0.648 431 V HN 0.287 nan 8.190 nan 0.000 0.447 432 L N -0.011 121.097 121.223 -0.192 0.000 2.187 432 L HA -0.173 4.168 4.340 0.001 0.000 0.213 432 L C 2.555 179.318 176.870 -0.177 0.000 1.100 432 L CA 1.390 56.134 54.840 -0.160 0.000 0.765 432 L CB -0.571 41.515 42.059 0.045 0.000 0.904 432 L HN 0.312 nan 8.230 nan 0.000 0.437 433 S N -0.276 115.222 115.700 -0.337 0.000 2.419 433 S HA -0.114 4.356 4.470 0.001 0.000 0.233 433 S C 1.681 176.210 174.600 -0.118 0.000 1.016 433 S CA 0.972 58.826 58.200 -0.577 0.000 0.974 433 S CB -0.079 62.576 63.200 -0.909 0.000 0.786 433 S HN 0.199 nan 8.310 nan 0.000 0.492 434 L N 0.625 121.727 121.223 -0.202 0.000 2.477 434 L HA 0.353 4.693 4.340 0.001 0.000 0.220 434 L C 2.258 178.855 176.870 -0.455 0.000 1.106 434 L CA 0.403 55.073 54.840 -0.284 0.000 0.851 434 L CB -1.139 40.807 42.059 -0.189 0.000 0.994 434 L HN 0.241 nan 8.230 nan 0.000 0.462 435 A N 0.031 122.659 122.820 -0.320 0.000 2.015 435 A HA -0.181 4.139 4.320 0.001 0.000 0.219 435 A C 2.025 179.381 177.584 -0.380 0.000 1.163 435 A CA 1.163 53.025 52.037 -0.291 0.000 0.646 435 A CB -0.891 17.971 19.000 -0.230 0.000 0.806 435 A HN 0.669 nan 8.150 nan 0.000 0.448 436 W N 0.299 121.381 121.300 -0.363 0.000 2.468 436 W HA -0.111 4.550 4.660 0.001 0.000 0.262 436 W C 1.095 177.321 176.519 -0.489 0.000 1.241 436 W CA 1.019 57.925 57.345 -0.732 0.000 1.232 436 W CB -0.691 28.541 29.460 -0.380 0.000 1.124 436 W HN 0.574 nan 8.180 nan 0.000 0.597 437 E N 0.292 119.852 120.200 -1.066 0.000 2.358 437 E HA -0.161 4.190 4.350 0.001 0.000 0.195 437 E C -0.188 176.017 176.600 -0.658 0.000 1.010 437 E CA 0.492 56.346 56.400 -0.910 0.000 0.856 437 E CB -0.113 29.005 29.700 -0.971 0.000 0.795 437 E HN 0.259 nan 8.360 nan 0.000 0.504 438 H N -1.046 117.534 119.070 -0.817 0.000 2.538 438 H HA 0.206 4.763 4.556 0.001 0.000 0.353 438 H C -1.930 173.183 175.328 -0.358 0.000 1.109 438 H CA -2.150 53.410 56.048 -0.813 0.000 1.192 438 H CB 2.042 30.956 29.762 -1.413 0.000 1.555 438 H HN -0.157 nan 8.280 nan 0.000 0.518 439 P HA -0.109 nan 4.420 nan 0.000 0.223 439 P C 0.161 177.272 177.300 -0.316 0.000 1.151 439 P CA 0.974 63.741 63.100 -0.555 0.000 0.787 439 P CB 0.282 31.388 31.700 -0.989 0.000 0.788 440 F N -0.564 119.468 119.950 0.136 0.000 2.641 440 F HA 0.303 4.831 4.527 0.001 0.000 0.302 440 F C 1.088 176.951 175.800 0.106 0.000 1.098 440 F CA -0.589 57.493 58.000 0.137 0.000 1.318 440 F CB -0.548 38.549 39.000 0.162 0.000 1.035 440 F HN -0.235 nan 8.300 nan 0.000 0.551 441 L N -0.587 120.780 121.223 0.241 0.000 2.334 441 L HA 0.398 4.738 4.340 0.001 0.000 0.276 441 L C 0.699 177.698 176.870 0.216 0.000 1.014 441 L CA -0.860 54.118 54.840 0.230 0.000 0.815 441 L CB 1.640 43.777 42.059 0.130 0.000 1.268 441 L HN -0.249 nan 8.230 nan 0.000 0.428 442 T N 1.102 115.800 114.554 0.241 0.000 2.831 442 T HA 0.023 4.373 4.350 0.001 0.000 0.291 442 T C 0.018 174.848 174.700 0.217 0.000 0.981 442 T CA 0.206 62.403 62.100 0.161 0.000 1.174 442 T CB -0.498 68.473 68.868 0.173 0.000 0.929 442 T HN 0.377 nan 8.240 nan 0.000 0.532 443 H N 4.321 123.370 119.070 -0.034 0.000 2.610 443 H HA 0.286 4.842 4.556 0.001 0.000 0.336 443 H C 0.442 175.577 175.328 -0.321 0.000 1.087 443 H CA -0.891 55.064 56.048 -0.154 0.000 1.405 443 H CB 0.861 30.504 29.762 -0.199 0.000 1.460 443 H HN 0.364 nan 8.280 nan 0.000 0.538 444 M N 4.700 124.258 119.600 -0.071 0.000 2.180 444 M HA 0.115 4.595 4.480 0.001 0.000 0.350 444 M C -0.807 175.461 176.300 -0.053 0.000 1.125 444 M CA -0.251 55.018 55.300 -0.052 0.000 1.031 444 M CB 0.392 33.068 32.600 0.127 0.000 1.623 444 M HN 0.666 nan 8.290 nan 0.000 0.451 445 F N 3.055 123.163 119.950 0.263 0.000 2.274 445 F HA 0.085 4.613 4.527 0.001 0.000 0.288 445 F C 1.192 177.071 175.800 0.132 0.000 1.069 445 F CA 0.121 58.225 58.000 0.174 0.000 1.343 445 F CB 0.212 39.294 39.000 0.138 0.000 1.089 445 F HN 0.719 nan 8.300 nan 0.000 0.517 446 C N -2.321 117.178 119.300 0.331 0.000 3.311 446 C HA 0.734 5.194 4.460 0.001 0.000 0.325 446 C C -0.631 174.501 174.990 0.237 0.000 1.352 446 C CA -0.892 58.286 59.018 0.267 0.000 1.308 446 C CB 1.319 29.184 27.740 0.209 0.000 1.619 446 C HN 0.064 nan 8.230 nan 0.000 0.469 447 T N 1.943 116.590 114.554 0.154 0.000 2.879 447 T HA 0.826 5.176 4.350 0.001 0.000 0.290 447 T C -1.060 173.691 174.700 0.085 0.000 0.993 447 T CA -0.159 61.851 62.100 -0.150 0.000 0.975 447 T CB 0.682 69.203 68.868 -0.578 0.000 0.981 447 T HN 1.131 nan 8.240 nan 0.000 0.439 448 F N 1.518 121.521 119.950 0.089 0.000 2.686 448 F HA 0.776 5.303 4.527 0.001 0.000 0.311 448 F C -1.043 174.983 175.800 0.376 0.000 1.128 448 F CA -1.311 56.831 58.000 0.237 0.000 0.946 448 F CB 1.438 40.553 39.000 0.192 0.000 1.336 448 F HN 0.510 nan 8.300 nan 0.000 0.457 449 Q N 0.810 120.852 119.800 0.403 0.000 2.451 449 Q HA 0.822 5.162 4.340 0.001 0.000 0.281 449 Q C -1.634 174.496 176.000 0.216 0.000 1.099 449 Q CA -0.907 54.974 55.803 0.130 0.000 0.806 449 Q CB 2.614 31.340 28.738 -0.019 0.000 1.419 449 Q HN 0.775 nan 8.270 nan 0.000 0.427 450 T N 0.214 114.817 114.554 0.081 0.000 2.841 450 T HA 0.250 4.600 4.350 0.001 0.000 0.276 450 T C 0.665 175.379 174.700 0.023 0.000 1.003 450 T CA -0.763 61.409 62.100 0.121 0.000 0.995 450 T CB 1.431 70.416 68.868 0.196 0.000 1.260 450 T HN 0.682 nan 8.240 nan 0.000 0.581 451 K N 0.338 120.765 120.400 0.045 0.000 2.063 451 K HA -0.135 4.186 4.320 0.001 0.000 0.208 451 K C 1.561 178.151 176.600 -0.017 0.000 1.048 451 K CA 1.790 58.092 56.287 0.025 0.000 0.928 451 K CB 0.077 32.603 32.500 0.043 0.000 0.713 451 K HN 0.529 nan 8.250 nan 0.000 0.442 452 E N -0.574 119.606 120.200 -0.034 0.000 2.340 452 E HA 0.052 4.402 4.350 0.001 0.000 0.198 452 E C 0.008 176.492 176.600 -0.193 0.000 0.961 452 E CA -0.010 56.347 56.400 -0.071 0.000 0.905 452 E CB 0.351 30.041 29.700 -0.016 0.000 0.884 452 E HN 0.219 nan 8.360 nan 0.000 0.491 453 N N 1.066 119.602 118.700 -0.273 0.000 2.319 453 N HA 0.408 5.148 4.740 0.001 0.000 0.305 453 N C -0.929 174.124 175.510 -0.762 0.000 1.103 453 N CA -0.362 52.358 53.050 -0.551 0.000 0.815 453 N CB 2.321 40.388 38.487 -0.700 0.000 1.288 453 N HN -0.082 nan 8.380 nan 0.000 0.493 454 L N 1.545 122.229 121.223 -0.898 0.000 2.341 454 L HA 0.575 4.916 4.340 0.001 0.000 0.278 454 L C -1.057 175.345 176.870 -0.780 0.000 1.005 454 L CA -0.679 53.647 54.840 -0.856 0.000 0.818 454 L CB 0.911 42.413 42.059 -0.928 0.000 1.259 454 L HN 0.337 nan 8.230 nan 0.000 0.418 455 F N 2.317 122.081 119.950 -0.310 0.000 2.529 455 F HA 0.572 5.100 4.527 0.001 0.000 0.320 455 F C -0.574 175.040 175.800 -0.311 0.000 1.118 455 F CA -0.648 57.149 58.000 -0.338 0.000 0.915 455 F CB 1.612 40.077 39.000 -0.892 0.000 1.161 455 F HN 0.083 nan 8.300 nan 0.000 0.445 456 F N 2.472 122.493 119.950 0.118 0.000 2.427 456 F HA 0.546 5.074 4.527 0.001 0.000 0.348 456 F C -0.341 175.520 175.800 0.101 0.000 1.125 456 F CA -1.356 56.705 58.000 0.101 0.000 0.989 456 F CB 1.372 40.442 39.000 0.117 0.000 1.165 456 F HN 0.016 nan 8.300 nan 0.000 0.442 457 V N 5.596 125.669 119.914 0.264 0.000 2.368 457 V HA 0.365 4.485 4.120 0.001 0.000 0.266 457 V C 0.207 176.502 176.094 0.335 0.000 1.045 457 V CA -0.323 62.113 62.300 0.226 0.000 0.899 457 V CB 0.551 32.447 31.823 0.122 0.000 1.006 457 V HN 0.603 nan 8.190 nan 0.000 0.470 458 M N 2.502 122.321 119.600 0.365 0.000 2.664 458 M HA 0.486 4.967 4.480 0.001 0.000 0.314 458 M C 0.082 176.681 176.300 0.498 0.000 1.200 458 M CA -0.841 54.625 55.300 0.277 0.000 0.916 458 M CB 1.383 34.099 32.600 0.194 0.000 1.717 458 M HN 0.604 nan 8.290 nan 0.000 0.470 459 E N 1.148 121.502 120.200 0.256 0.000 2.608 459 E HA -0.116 4.235 4.350 0.001 0.000 0.259 459 E C -1.546 175.256 176.600 0.337 0.000 0.951 459 E CA 0.348 56.986 56.400 0.396 0.000 0.945 459 E CB 0.454 30.225 29.700 0.118 0.000 0.916 459 E HN 0.422 nan 8.360 nan 0.000 0.477 460 Y N 5.641 126.053 120.300 0.186 0.000 2.350 460 Y HA 0.306 4.856 4.550 0.001 0.000 0.340 460 Y C -0.996 174.917 175.900 0.021 0.000 1.006 460 Y CA -0.760 57.390 58.100 0.083 0.000 1.166 460 Y CB 0.377 38.884 38.460 0.078 0.000 1.168 460 Y HN 0.403 nan 8.280 nan 0.000 0.502 461 L N 7.615 128.614 121.223 -0.374 0.000 2.366 461 L HA 0.323 4.663 4.340 0.001 0.000 0.266 461 L C 0.266 176.782 176.870 -0.589 0.000 1.010 461 L CA -0.488 54.108 54.840 -0.407 0.000 0.879 461 L CB 0.859 42.815 42.059 -0.171 0.000 1.228 461 L HN 0.676 nan 8.230 nan 0.000 0.439 462 N N 1.175 119.444 118.700 -0.718 0.000 2.268 462 N HA 0.012 4.752 4.740 0.001 0.000 0.204 462 N C 1.261 176.757 175.510 -0.023 0.000 1.124 462 N CA 0.213 53.053 53.050 -0.350 0.000 0.838 462 N CB 0.522 38.876 38.487 -0.222 0.000 0.994 462 N HN 0.579 nan 8.380 nan 0.000 0.489 463 G N -0.347 108.424 108.800 -0.047 0.000 2.679 463 G HA2 0.341 4.302 3.960 0.001 0.000 0.212 463 G HA3 0.341 4.302 3.960 0.001 0.000 0.212 463 G C 0.695 175.749 174.900 0.258 0.000 1.137 463 G CA 0.267 45.423 45.100 0.093 0.000 0.787 463 G HN 0.736 nan 8.290 nan 0.000 0.534 464 G N 0.090 108.976 108.800 0.144 0.000 2.663 464 G HA2 0.044 4.005 3.960 0.001 0.000 0.686 464 G HA3 0.044 4.005 3.960 0.001 0.000 0.686 464 G C -0.664 174.310 174.900 0.123 0.000 1.246 464 G CA -0.211 44.933 45.100 0.073 0.000 0.795 464 G HN 0.572 nan 8.290 nan 0.000 0.627 465 D N 0.543 120.982 120.400 0.067 0.000 2.277 465 D HA 0.388 5.028 4.640 0.001 0.000 0.250 465 D C 1.775 178.213 176.300 0.229 0.000 1.032 465 D CA -0.828 53.240 54.000 0.113 0.000 0.947 465 D CB 1.499 42.334 40.800 0.059 0.000 1.159 465 D HN 0.348 nan 8.370 nan 0.000 0.460 466 L N -0.171 121.169 121.223 0.195 0.000 2.131 466 L HA -0.207 4.133 4.340 0.001 0.000 0.210 466 L C 2.507 179.546 176.870 0.283 0.000 1.092 466 L CA 1.048 56.056 54.840 0.280 0.000 0.759 466 L CB -0.396 41.760 42.059 0.162 0.000 0.903 466 L HN 0.445 nan 8.230 nan 0.000 0.435 467 M N -0.618 119.092 119.600 0.184 0.000 2.086 467 M HA -0.281 4.199 4.480 0.001 0.000 0.261 467 M C 2.202 178.578 176.300 0.127 0.000 1.067 467 M CA 1.922 57.303 55.300 0.134 0.000 1.116 467 M CB -0.732 31.947 32.600 0.131 0.000 1.348 467 M HN 0.146 nan 8.290 nan 0.000 0.407 468 Y N -0.209 120.111 120.300 0.033 0.000 2.145 468 Y HA -0.304 4.247 4.550 0.001 0.000 0.286 468 Y C 2.484 178.368 175.900 -0.028 0.000 1.145 468 Y CA 2.307 60.390 58.100 -0.027 0.000 1.148 468 Y CB -0.414 37.989 38.460 -0.094 0.000 0.981 468 Y HN 0.384 nan 8.280 nan 0.000 0.507 469 H N -0.622 118.616 119.070 0.282 0.000 2.387 469 H HA -0.160 4.396 4.556 0.001 0.000 0.299 469 H C 2.472 177.871 175.328 0.119 0.000 1.090 469 H CA 1.835 58.012 56.048 0.215 0.000 1.332 469 H CB -0.439 29.474 29.762 0.252 0.000 1.386 469 H HN 0.427 nan 8.280 nan 0.000 0.516 470 I N 1.078 121.738 120.570 0.151 0.000 2.493 470 I HA -0.221 3.950 4.170 0.001 0.000 0.254 470 I C 1.909 177.933 176.117 -0.156 0.000 1.160 470 I CA 0.631 61.797 61.300 -0.223 0.000 1.445 470 I CB 0.098 37.768 38.000 -0.550 0.000 1.086 470 I HN 0.127 nan 8.210 nan 0.000 0.433 471 Q N 0.332 120.062 119.800 -0.117 0.000 2.135 471 Q HA -0.159 4.181 4.340 0.001 0.000 0.204 471 Q C 2.337 178.279 176.000 -0.097 0.000 0.981 471 Q CA 1.887 57.613 55.803 -0.127 0.000 0.856 471 Q CB -0.557 28.055 28.738 -0.210 0.000 0.902 471 Q HN 0.497 nan 8.270 nan 0.000 0.425 472 S N 0.505 116.151 115.700 -0.090 0.000 2.355 472 S HA -0.108 4.362 4.470 0.001 0.000 0.222 472 S C 2.208 176.808 174.600 0.000 0.000 1.031 472 S CA 1.338 59.515 58.200 -0.039 0.000 0.993 472 S CB -0.440 62.763 63.200 0.005 0.000 0.859 472 S HN 0.690 nan 8.310 nan 0.000 0.453 473 C N -0.538 118.769 119.300 0.013 0.000 2.799 473 C HA 0.561 5.022 4.460 0.001 0.000 0.267 473 C C 1.190 176.214 174.990 0.057 0.000 1.257 473 C CA 0.250 59.286 59.018 0.029 0.000 1.702 473 C CB -1.254 26.519 27.740 0.054 0.000 1.934 473 C HN 0.744 nan 8.230 nan 0.000 0.594 474 H N 1.989 120.993 119.070 -0.109 0.000 4.784 474 H HA -0.206 4.350 4.556 0.001 0.000 0.074 474 H C 0.109 175.333 175.328 -0.172 0.000 0.597 474 H CA 2.657 58.634 56.048 -0.117 0.000 0.998 474 H CB -1.304 28.412 29.762 -0.077 0.000 0.434 474 H HN 0.782 nan 8.280 nan 0.000 0.784 475 K N -0.233 120.039 120.400 -0.214 0.000 2.536 475 K HA 0.508 4.829 4.320 0.001 0.000 0.269 475 K C -1.185 175.321 176.600 -0.156 0.000 0.965 475 K CA -0.800 55.307 56.287 -0.300 0.000 0.860 475 K CB 1.807 34.228 32.500 -0.132 0.000 1.423 475 K HN -0.019 nan 8.250 nan 0.000 0.438 476 F N 1.735 121.691 119.950 0.009 0.000 2.379 476 F HA 0.179 4.706 4.527 0.001 0.000 0.332 476 F C 0.480 176.277 175.800 -0.005 0.000 1.096 476 F CA -0.825 57.180 58.000 0.009 0.000 1.105 476 F CB 0.794 39.837 39.000 0.072 0.000 1.189 476 F HN 0.679 nan 8.300 nan 0.000 0.515 477 D N 0.938 121.444 120.400 0.177 0.000 2.368 477 D HA 0.117 4.757 4.640 0.001 0.000 0.240 477 D C 1.248 177.591 176.300 0.072 0.000 1.169 477 D CA -0.472 53.571 54.000 0.072 0.000 0.906 477 D CB 0.681 41.489 40.800 0.013 0.000 1.187 477 D HN 0.416 nan 8.370 nan 0.000 0.435 478 L N 1.852 123.110 121.223 0.059 0.000 2.021 478 L HA -0.257 4.083 4.340 0.001 0.000 0.215 478 L C 2.105 178.991 176.870 0.027 0.000 1.074 478 L CA 2.708 57.582 54.840 0.056 0.000 0.760 478 L CB -1.101 40.988 42.059 0.050 0.000 0.889 478 L HN 0.699 nan 8.230 nan 0.000 0.433 479 S N -1.098 114.599 115.700 -0.005 0.000 2.406 479 S HA -0.216 4.255 4.470 0.001 0.000 0.228 479 S C 2.174 176.732 174.600 -0.070 0.000 1.020 479 S CA 0.890 59.075 58.200 -0.025 0.000 0.965 479 S CB -0.618 62.556 63.200 -0.043 0.000 0.798 479 S HN 0.593 nan 8.310 nan 0.000 0.488 480 R N 1.664 122.084 120.500 -0.133 0.000 2.062 480 R HA 0.054 4.395 4.340 0.001 0.000 0.231 480 R C 2.524 178.630 176.300 -0.323 0.000 1.136 480 R CA 1.350 57.251 56.100 -0.331 0.000 0.948 480 R CB -0.927 29.173 30.300 -0.333 0.000 0.845 480 R HN 0.466 nan 8.270 nan 0.000 0.430 481 A N -0.027 122.787 122.820 -0.010 0.000 1.940 481 A HA -0.161 4.160 4.320 0.001 0.000 0.219 481 A C 2.178 179.857 177.584 0.160 0.000 1.176 481 A CA 2.136 54.278 52.037 0.175 0.000 0.631 481 A CB -0.976 18.160 19.000 0.228 0.000 0.814 481 A HN 0.508 nan 8.150 nan 0.000 0.446 482 T N -1.025 113.600 114.554 0.118 0.000 2.788 482 T HA -0.114 4.237 4.350 0.001 0.000 0.268 482 T C 1.587 176.434 174.700 0.244 0.000 1.044 482 T CA 1.519 63.738 62.100 0.198 0.000 1.139 482 T CB -0.369 68.569 68.868 0.116 0.000 0.867 482 T HN 0.545 nan 8.240 nan 0.000 0.454 483 F N 0.889 120.801 119.950 -0.062 0.000 2.113 483 F HA -0.111 4.417 4.527 0.000 0.000 0.297 483 F C 1.997 177.768 175.800 -0.050 0.000 1.103 483 F CA 1.077 58.998 58.000 -0.130 0.000 1.248 483 F CB -0.354 38.475 39.000 -0.285 0.000 0.999 483 F HN 0.083 nan 8.300 nan 0.000 0.475 484 Y N 0.882 121.261 120.300 0.131 0.000 2.128 484 Y HA -0.149 4.402 4.550 0.001 0.000 0.284 484 Y C 2.717 178.637 175.900 0.033 0.000 1.154 484 Y CA 0.717 58.823 58.100 0.010 0.000 1.149 484 Y CB -1.734 36.784 38.460 0.097 0.000 0.976 484 Y HN 0.195 nan 8.280 nan 0.000 0.505 485 A N 0.181 123.201 122.820 0.334 0.000 1.908 485 A HA -0.176 4.145 4.320 0.001 0.000 0.218 485 A C 2.536 180.372 177.584 0.420 0.000 1.181 485 A CA 2.311 54.641 52.037 0.488 0.000 0.627 485 A CB -1.262 18.073 19.000 0.559 0.000 0.818 485 A HN 0.411 nan 8.150 nan 0.000 0.445 486 A N -0.310 122.595 122.820 0.141 0.000 1.898 486 A HA -0.159 4.162 4.320 0.001 0.000 0.216 486 A C 1.940 179.458 177.584 -0.109 0.000 1.181 486 A CA 1.549 53.502 52.037 -0.141 0.000 0.620 486 A CB -0.526 18.191 19.000 -0.471 0.000 0.819 486 A HN 0.632 nan 8.150 nan 0.000 0.442 487 E N -0.318 119.665 120.200 -0.361 0.000 2.110 487 E HA -0.147 4.203 4.350 0.001 0.000 0.193 487 E C 1.920 178.380 176.600 -0.233 0.000 0.988 487 E CA 1.163 57.218 56.400 -0.576 0.000 0.804 487 E CB -0.311 28.700 29.700 -1.148 0.000 0.745 487 E HN 0.709 nan 8.360 nan 0.000 0.458 488 I N 1.089 121.627 120.570 -0.053 0.000 2.179 488 I HA -0.277 3.894 4.170 0.001 0.000 0.242 488 I C 2.436 178.542 176.117 -0.017 0.000 1.088 488 I CA 0.959 62.288 61.300 0.047 0.000 1.357 488 I CB -0.237 37.919 38.000 0.259 0.000 1.051 488 I HN 0.062 nan 8.210 nan 0.000 0.409 489 I N 0.579 121.147 120.570 -0.003 0.000 2.145 489 I HA -0.364 3.807 4.170 0.001 0.000 0.244 489 I C 2.462 178.600 176.117 0.034 0.000 1.075 489 I CA 1.750 63.026 61.300 -0.039 0.000 1.332 489 I CB -0.335 37.638 38.000 -0.045 0.000 1.033 489 I HN 0.214 nan 8.210 nan 0.000 0.410 490 L N -0.053 121.255 121.223 0.142 0.000 2.046 490 L HA -0.146 4.195 4.340 0.001 0.000 0.208 490 L C 2.646 179.545 176.870 0.047 0.000 1.077 490 L CA 1.554 56.530 54.840 0.225 0.000 0.747 490 L CB -1.141 41.225 42.059 0.510 0.000 0.896 490 L HN 0.349 nan 8.230 nan 0.000 0.432 491 G N -0.050 108.761 108.800 0.019 0.000 2.402 491 G HA2 -0.178 3.783 3.960 0.001 0.000 0.216 491 G HA3 -0.178 3.783 3.960 0.001 0.000 0.216 491 G C 1.637 176.378 174.900 -0.264 0.000 1.162 491 G CA 0.431 45.404 45.100 -0.211 0.000 0.777 491 G HN 0.193 nan 8.290 nan 0.000 0.539 492 L N -0.148 120.896 121.223 -0.299 0.000 2.027 492 L HA -0.098 4.242 4.340 0.001 0.000 0.206 492 L C 3.172 179.669 176.870 -0.621 0.000 1.074 492 L CA 1.126 55.634 54.840 -0.554 0.000 0.745 492 L CB -0.444 41.170 42.059 -0.741 0.000 0.898 492 L HN 0.268 nan 8.230 nan 0.000 0.433 493 Q N -0.892 118.766 119.800 -0.237 0.000 2.170 493 Q HA -0.237 4.104 4.340 0.001 0.000 0.203 493 Q C 2.098 178.031 176.000 -0.111 0.000 0.976 493 Q CA 1.644 57.407 55.803 -0.068 0.000 0.858 493 Q CB -0.184 28.580 28.738 0.043 0.000 0.907 493 Q HN 0.442 nan 8.270 nan 0.000 0.433 494 F N 1.058 120.835 119.950 -0.289 0.000 2.146 494 F HA -0.157 4.371 4.527 0.001 0.000 0.298 494 F C 1.723 177.367 175.800 -0.261 0.000 1.096 494 F CA 1.100 58.928 58.000 -0.288 0.000 1.275 494 F CB -0.076 38.615 39.000 -0.514 0.000 1.008 494 F HN -0.064 nan 8.300 nan 0.000 0.480 495 L N -0.334 120.704 121.223 -0.307 0.000 2.046 495 L HA -0.246 4.095 4.340 0.001 0.000 0.208 495 L C 2.463 179.186 176.870 -0.245 0.000 1.077 495 L CA 1.818 56.469 54.840 -0.314 0.000 0.747 495 L CB -1.073 40.875 42.059 -0.186 0.000 0.896 495 L HN 0.252 nan 8.230 nan 0.000 0.432 496 H N -1.103 117.854 119.070 -0.189 0.000 2.423 496 H HA -0.124 4.433 4.556 0.001 0.000 0.297 496 H C 2.533 177.723 175.328 -0.230 0.000 1.075 496 H CA 1.090 57.026 56.048 -0.187 0.000 1.342 496 H CB 0.059 29.701 29.762 -0.201 0.000 1.395 496 H HN 0.401 nan 8.280 nan 0.000 0.530 497 S N 0.782 116.383 115.700 -0.165 0.000 2.442 497 S HA -0.089 4.382 4.470 0.001 0.000 0.236 497 S C 1.657 176.101 174.600 -0.260 0.000 1.007 497 S CA 0.814 58.888 58.200 -0.209 0.000 0.965 497 S CB 0.057 63.119 63.200 -0.229 0.000 0.773 497 S HN 0.245 nan 8.310 nan 0.000 0.504 498 K N 0.821 121.009 120.400 -0.353 0.000 2.404 498 K HA 0.254 4.574 4.320 0.001 0.000 0.194 498 K C 1.231 177.725 176.600 -0.177 0.000 1.023 498 K CA 0.598 56.696 56.287 -0.315 0.000 1.094 498 K CB -0.101 32.125 32.500 -0.456 0.000 0.841 498 K HN 0.601 nan 8.250 nan 0.000 0.523 499 G N 2.031 110.757 108.800 -0.124 0.000 2.149 499 G HA2 -0.236 3.725 3.960 0.001 0.000 0.235 499 G HA3 -0.236 3.725 3.960 0.001 0.000 0.235 499 G C -0.077 174.812 174.900 -0.019 0.000 1.018 499 G CA -0.208 44.856 45.100 -0.061 0.000 0.728 499 G HN 0.264 nan 8.290 nan 0.000 0.508 500 I N 0.668 121.239 120.570 0.002 0.000 2.362 500 I HA 0.447 4.618 4.170 0.001 0.000 0.289 500 I C 0.384 176.621 176.117 0.200 0.000 0.994 500 I CA -1.179 60.160 61.300 0.065 0.000 1.158 500 I CB 1.958 39.968 38.000 0.018 0.000 1.315 500 I HN -0.095 nan 8.210 nan 0.000 0.451 501 V N 6.659 126.691 119.914 0.196 0.000 2.407 501 V HA 0.075 4.196 4.120 0.001 0.000 0.278 501 V C 0.370 176.619 176.094 0.260 0.000 1.037 501 V CA -0.288 62.167 62.300 0.258 0.000 0.900 501 V CB 1.312 33.254 31.823 0.198 0.000 0.983 501 V HN 0.675 nan 8.190 nan 0.000 0.459 502 Y N 4.495 124.881 120.300 0.144 0.000 2.231 502 Y HA 0.042 4.592 4.550 0.001 0.000 0.294 502 Y C 1.963 177.898 175.900 0.059 0.000 1.120 502 Y CA 1.214 59.378 58.100 0.106 0.000 1.141 502 Y CB 0.062 38.562 38.460 0.066 0.000 1.022 502 Y HN 0.683 nan 8.280 nan 0.000 0.523 503 R N -0.941 119.513 120.500 -0.076 0.000 3.953 503 R HA -0.253 4.088 4.340 0.001 0.000 0.448 503 R C -0.094 176.030 176.300 -0.294 0.000 1.016 503 R CA 1.380 57.388 56.100 -0.153 0.000 1.398 503 R CB -1.973 28.276 30.300 -0.086 0.000 2.021 503 R HN 0.377 nan 8.270 nan 0.000 0.538 504 D N 0.433 120.457 120.400 -0.627 0.000 2.696 504 D HA 0.156 4.797 4.640 0.001 0.000 0.269 504 D C -0.662 175.418 176.300 -0.366 0.000 1.319 504 D CA -0.408 53.280 54.000 -0.520 0.000 0.826 504 D CB 0.314 40.778 40.800 -0.560 0.000 1.086 504 D HN 0.023 nan 8.370 nan 0.000 0.481 505 L N 2.276 123.441 121.223 -0.096 0.000 2.513 505 L HA 0.221 4.561 4.340 0.001 0.000 0.272 505 L C -0.057 176.636 176.870 -0.295 0.000 1.187 505 L CA 0.855 55.764 54.840 0.114 0.000 0.895 505 L CB -0.185 42.013 42.059 0.231 0.000 1.147 505 L HN 0.168 nan 8.230 nan 0.000 0.483 506 K N 2.877 123.077 120.400 -0.333 0.000 2.610 506 K HA 0.245 4.565 4.320 0.001 0.000 0.278 506 K C -0.106 176.382 176.600 -0.187 0.000 0.964 506 K CA -0.935 54.922 56.287 -0.716 0.000 0.859 506 K CB 0.451 32.377 32.500 -0.956 0.000 1.434 506 K HN 0.382 nan 8.250 nan 0.000 0.410 507 L N 0.896 122.119 121.223 -0.001 0.000 2.127 507 L HA -0.214 4.127 4.340 0.001 0.000 0.211 507 L C 0.904 177.811 176.870 0.063 0.000 1.089 507 L CA 1.818 56.716 54.840 0.096 0.000 0.757 507 L CB -0.527 41.635 42.059 0.173 0.000 0.899 507 L HN 0.739 nan 8.230 nan 0.000 0.434 508 D N -0.652 119.772 120.400 0.039 0.000 2.219 508 D HA -0.141 4.499 4.640 0.001 0.000 0.205 508 D C 1.500 177.791 176.300 -0.014 0.000 0.970 508 D CA 0.760 54.782 54.000 0.037 0.000 0.851 508 D CB -0.234 40.596 40.800 0.049 0.000 0.943 508 D HN 0.204 nan 8.370 nan 0.000 0.488 509 N N 0.056 118.731 118.700 -0.042 0.000 2.398 509 N HA 0.051 4.792 4.740 0.001 0.000 0.188 509 N C -0.442 175.029 175.510 -0.064 0.000 1.122 509 N CA 0.166 53.176 53.050 -0.066 0.000 0.866 509 N CB 0.464 38.927 38.487 -0.039 0.000 0.970 509 N HN 0.172 nan 8.380 nan 0.000 0.462 510 I N 1.696 122.244 120.570 -0.036 0.000 2.328 510 I HA 0.249 4.419 4.170 0.001 0.000 0.287 510 I C -0.203 175.897 176.117 -0.029 0.000 1.012 510 I CA -0.789 60.487 61.300 -0.040 0.000 1.195 510 I CB 0.564 38.540 38.000 -0.041 0.000 1.350 510 I HN -0.240 nan 8.210 nan 0.000 0.464 511 L N 6.666 127.871 121.223 -0.030 0.000 2.375 511 L HA 0.509 4.850 4.340 0.001 0.000 0.268 511 L C 0.148 177.027 176.870 0.015 0.000 1.058 511 L CA -0.493 54.342 54.840 -0.009 0.000 0.803 511 L CB 1.147 43.181 42.059 -0.042 0.000 1.212 511 L HN 0.326 nan 8.230 nan 0.000 0.451 512 L N 1.753 123.010 121.223 0.057 0.000 2.295 512 L HA 0.356 4.696 4.340 0.001 0.000 0.285 512 L C -0.191 176.715 176.870 0.059 0.000 1.035 512 L CA -1.024 53.863 54.840 0.078 0.000 0.806 512 L CB 1.475 43.608 42.059 0.123 0.000 1.214 512 L HN 0.662 nan 8.230 nan 0.000 0.426 513 D N 2.218 122.666 120.400 0.080 0.000 2.414 513 D HA 0.015 4.656 4.640 0.001 0.000 0.251 513 D C 0.900 177.218 176.300 0.030 0.000 1.252 513 D CA -0.544 53.488 54.000 0.053 0.000 0.999 513 D CB 0.664 41.518 40.800 0.089 0.000 1.093 513 D HN 0.566 nan 8.370 nan 0.000 0.515 514 K N -0.782 119.623 120.400 0.008 0.000 2.280 514 K HA -0.133 4.188 4.320 0.001 0.000 0.202 514 K C 0.333 176.909 176.600 -0.040 0.000 1.047 514 K CA 1.179 57.452 56.287 -0.023 0.000 0.942 514 K CB -0.107 32.379 32.500 -0.023 0.000 0.739 514 K HN 0.238 nan 8.250 nan 0.000 0.457 515 D N 0.086 120.488 120.400 0.003 0.000 2.346 515 D HA 0.056 4.696 4.640 0.001 0.000 0.206 515 D C 1.027 177.239 176.300 -0.147 0.000 1.001 515 D CA 1.077 55.055 54.000 -0.037 0.000 0.871 515 D CB 0.894 41.747 40.800 0.089 0.000 0.943 515 D HN 0.533 nan 8.370 nan 0.000 0.518 516 G N 0.771 109.525 108.800 -0.077 0.000 2.148 516 G HA2 -0.186 3.774 3.960 0.001 0.000 0.203 516 G HA3 -0.186 3.774 3.960 0.001 0.000 0.203 516 G C 0.156 175.092 174.900 0.061 0.000 0.993 516 G CA -0.484 44.583 45.100 -0.055 0.000 0.661 516 G HN 0.325 nan 8.290 nan 0.000 0.518 517 H N 0.216 119.432 119.070 0.243 0.000 2.551 517 H HA 0.502 5.059 4.556 0.001 0.000 0.358 517 H C 1.329 176.782 175.328 0.207 0.000 1.151 517 H CA 0.593 56.837 56.048 0.325 0.000 1.374 517 H CB 1.277 31.261 29.762 0.370 0.000 1.473 517 H HN 0.591 nan 8.280 nan 0.000 0.574 518 I N -0.399 120.304 120.570 0.220 0.000 2.764 518 I HA 0.279 4.449 4.170 0.001 0.000 0.294 518 I C -0.255 175.955 176.117 0.156 0.000 1.045 518 I CA -0.321 61.029 61.300 0.085 0.000 1.340 518 I CB 0.688 38.655 38.000 -0.055 0.000 1.436 518 I HN 0.136 nan 8.210 nan 0.000 0.567 519 K N 6.477 126.928 120.400 0.086 0.000 2.579 519 K HA 0.476 4.797 4.320 0.001 0.000 0.250 519 K C -1.091 175.527 176.600 0.031 0.000 0.952 519 K CA -0.454 55.888 56.287 0.092 0.000 0.857 519 K CB 1.951 34.483 32.500 0.053 0.000 1.123 519 K HN 0.655 nan 8.250 nan 0.000 0.433 520 I N 2.676 123.267 120.570 0.036 0.000 2.517 520 I HA 0.057 4.228 4.170 0.001 0.000 0.285 520 I C 0.655 176.702 176.117 -0.116 0.000 1.106 520 I CA 0.182 61.429 61.300 -0.087 0.000 1.402 520 I CB 0.737 38.626 38.000 -0.186 0.000 1.399 520 I HN 0.523 nan 8.210 nan 0.000 0.535 521 A N 4.742 127.415 122.820 -0.245 0.000 2.313 521 A HA 0.591 4.911 4.320 0.001 0.000 0.323 521 A C -0.276 176.987 177.584 -0.536 0.000 1.133 521 A CA -0.433 51.415 52.037 -0.314 0.000 0.847 521 A CB 0.981 19.867 19.000 -0.191 0.000 1.308 521 A HN 0.757 nan 8.150 nan 0.000 0.475 522 D N -1.155 118.953 120.400 -0.486 0.000 4.465 522 D HA -0.144 4.497 4.640 0.001 0.000 0.244 522 D C -0.857 175.169 176.300 -0.457 0.000 1.062 522 D CA 0.682 54.468 54.000 -0.356 0.000 1.227 522 D CB -1.059 39.606 40.800 -0.225 0.000 0.829 522 D HN 0.437 nan 8.370 nan 0.000 0.402 523 F N 0.399 120.399 119.950 0.083 0.000 2.730 523 F HA 0.338 4.865 4.527 0.001 0.000 0.295 523 F C 2.209 178.028 175.800 0.032 0.000 1.143 523 F CA 0.100 58.171 58.000 0.118 0.000 1.367 523 F CB 0.848 39.923 39.000 0.126 0.000 0.970 523 F HN 0.360 nan 8.300 nan 0.000 0.514 524 G N -0.367 108.462 108.800 0.050 0.000 2.848 524 G HA2 -0.063 3.898 3.960 0.001 0.000 0.208 524 G HA3 -0.063 3.898 3.960 0.001 0.000 0.208 524 G C 1.215 176.122 174.900 0.011 0.000 1.152 524 G CA 0.220 45.341 45.100 0.035 0.000 0.789 524 G HN 0.358 nan 8.290 nan 0.000 0.531 525 M N 0.319 119.894 119.600 -0.042 0.000 2.412 525 M HA 0.246 4.727 4.480 0.001 0.000 0.315 525 M C -0.006 176.281 176.300 -0.020 0.000 1.092 525 M CA -0.428 54.838 55.300 -0.057 0.000 0.974 525 M CB 0.964 33.479 32.600 -0.142 0.000 1.437 525 M HN -0.011 nan 8.290 nan 0.000 0.524 526 C N 1.875 121.206 119.300 0.051 0.000 2.657 526 C HA 0.251 4.712 4.460 0.001 0.000 0.404 526 C C 0.676 175.719 174.990 0.088 0.000 1.291 526 C CA -0.264 58.820 59.018 0.110 0.000 2.218 526 C CB 0.122 27.984 27.740 0.203 0.000 2.687 526 C HN 0.241 nan 8.230 nan 0.000 0.634 527 K N 1.091 121.547 120.400 0.093 0.000 2.221 527 K HA 0.282 4.602 4.320 0.001 0.000 0.258 527 K C 0.490 177.123 176.600 0.055 0.000 0.944 527 K CA -0.026 56.299 56.287 0.064 0.000 0.823 527 K CB 0.780 33.312 32.500 0.054 0.000 1.113 527 K HN 0.712 nan 8.250 nan 0.000 0.431 528 E N 1.845 122.063 120.200 0.030 0.000 2.389 528 E HA 0.080 4.431 4.350 0.001 0.000 0.199 528 E C -0.407 176.190 176.600 -0.004 0.000 0.978 528 E CA 0.269 56.678 56.400 0.014 0.000 0.912 528 E CB 0.406 30.114 29.700 0.013 0.000 0.907 528 E HN 0.561 nan 8.360 nan 0.000 0.494 529 N N 0.498 119.193 118.700 -0.007 0.000 2.660 529 N HA 0.155 4.896 4.740 0.001 0.000 0.316 529 N C -0.674 174.825 175.510 -0.018 0.000 1.774 529 N CA -0.064 52.977 53.050 -0.017 0.000 0.946 529 N CB 0.704 39.181 38.487 -0.017 0.000 1.322 529 N HN -0.116 nan 8.380 nan 0.000 0.492 530 M N 1.152 120.744 119.600 -0.013 0.000 3.252 530 M HA 0.263 4.743 4.480 0.001 0.000 0.252 530 M C -0.946 175.347 176.300 -0.013 0.000 1.162 530 M CA -0.350 54.946 55.300 -0.006 0.000 1.063 530 M CB -0.231 32.379 32.600 0.017 0.000 1.238 530 M HN 0.086 nan 8.290 nan 0.000 0.564 531 L N 0.486 121.695 121.223 -0.022 0.000 2.292 531 L HA 0.628 4.968 4.340 0.001 0.000 0.284 531 L C 1.333 178.194 176.870 -0.016 0.000 1.065 531 L CA 0.867 55.690 54.840 -0.029 0.000 0.806 531 L CB 0.332 42.369 42.059 -0.036 0.000 1.175 531 L HN 0.788 nan 8.230 nan 0.000 0.431 532 G N 4.175 112.968 108.800 -0.012 0.000 2.601 532 G HA2 -0.355 3.606 3.960 0.001 0.000 0.306 532 G HA3 -0.355 3.606 3.960 0.001 0.000 0.306 532 G C 0.531 175.440 174.900 0.015 0.000 1.172 532 G CA 0.423 45.523 45.100 0.000 0.000 0.966 532 G HN 0.683 nan 8.290 nan 0.000 0.542 533 D N 2.142 122.544 120.400 0.005 0.000 2.340 533 D HA 0.477 5.118 4.640 0.001 0.000 0.220 533 D C 1.284 177.581 176.300 -0.005 0.000 1.039 533 D CA 0.916 54.918 54.000 0.004 0.000 0.866 533 D CB -0.508 40.291 40.800 -0.002 0.000 0.913 533 D HN 1.063 nan 8.370 nan 0.000 0.523 534 A N 0.305 123.120 122.820 -0.008 0.000 2.477 534 A HA 0.384 4.705 4.320 0.001 0.000 0.246 534 A C 0.151 177.713 177.584 -0.037 0.000 1.078 534 A CA 0.044 52.067 52.037 -0.024 0.000 0.770 534 A CB 0.418 19.404 19.000 -0.024 0.000 1.011 534 A HN 0.005 nan 8.150 nan 0.000 0.494 535 K N 0.307 120.664 120.400 -0.072 0.000 2.443 535 K HA 0.783 5.104 4.320 0.001 0.000 0.251 535 K C -0.442 176.032 176.600 -0.210 0.000 0.972 535 K CA -0.268 55.941 56.287 -0.131 0.000 0.833 535 K CB 2.282 34.718 32.500 -0.106 0.000 1.317 535 K HN 0.751 nan 8.250 nan 0.000 0.441 536 T N -0.216 114.091 114.554 -0.412 0.000 2.804 536 T HA 0.375 4.725 4.350 0.001 0.000 0.290 536 T C -0.050 174.249 174.700 -0.670 0.000 1.099 536 T CA -0.652 61.167 62.100 -0.467 0.000 1.011 536 T CB 1.221 69.844 68.868 -0.409 0.000 1.291 536 T HN 0.457 nan 8.240 nan 0.000 0.523 537 N N -0.454 118.012 118.700 -0.390 0.000 2.129 537 N HA 0.147 4.888 4.740 0.001 0.000 0.222 537 N C -0.564 174.988 175.510 0.071 0.000 1.303 537 N CA 0.107 53.072 53.050 -0.143 0.000 0.897 537 N CB 0.474 38.921 38.487 -0.066 0.000 1.093 537 N HN 0.519 nan 8.380 nan 0.000 0.501 538 E N -0.016 120.235 120.200 0.084 0.000 2.392 538 E HA 0.043 4.393 4.350 0.001 0.000 0.264 538 E C -0.732 176.025 176.600 0.260 0.000 1.024 538 E CA -0.027 56.477 56.400 0.173 0.000 0.903 538 E CB 0.420 30.193 29.700 0.122 0.000 0.963 538 E HN 0.115 nan 8.360 nan 0.000 0.432 539 F N 4.051 124.044 119.950 0.072 0.000 2.509 539 F HA 0.213 4.740 4.527 0.001 0.000 0.350 539 F C -0.781 175.023 175.800 0.006 0.000 1.220 539 F CA -0.467 57.542 58.000 0.015 0.000 1.151 539 F CB 0.081 39.073 39.000 -0.013 0.000 1.379 539 F HN 0.318 nan 8.300 nan 0.000 0.610 540 C N 3.566 122.739 119.300 -0.213 0.000 2.563 540 C HA 0.979 5.439 4.460 0.001 0.000 0.314 540 C C 0.357 175.190 174.990 -0.261 0.000 1.199 540 C CA -0.284 58.651 59.018 -0.138 0.000 1.564 540 C CB 0.776 28.487 27.740 -0.047 0.000 2.173 540 C HN 1.126 nan 8.230 nan 0.000 0.485 541 G N 1.757 110.454 108.800 -0.172 0.000 2.369 541 G HA2 0.381 4.341 3.960 0.001 0.000 0.295 541 G HA3 0.381 4.341 3.960 0.001 0.000 0.295 541 G C -1.272 173.614 174.900 -0.024 0.000 1.298 541 G CA -0.549 44.469 45.100 -0.135 0.000 0.940 541 G HN 0.632 nan 8.290 nan 0.000 0.536 542 T N 2.384 116.967 114.554 0.048 0.000 2.797 542 T HA 0.578 4.929 4.350 0.001 0.000 0.279 542 T C -1.343 173.510 174.700 0.255 0.000 0.991 542 T CA -0.868 61.325 62.100 0.154 0.000 0.979 542 T CB 2.206 71.166 68.868 0.153 0.000 0.943 542 T HN 0.249 nan 8.240 nan 0.000 0.444 543 P HA -0.192 nan 4.420 nan 0.000 0.217 543 P C 1.215 178.700 177.300 0.308 0.000 1.162 543 P CA 1.254 64.566 63.100 0.353 0.000 0.901 543 P CB 0.201 32.045 31.700 0.240 0.000 0.793 544 D N -2.496 118.043 120.400 0.231 0.000 2.219 544 D HA -0.130 4.510 4.640 0.001 0.000 0.205 544 D C 1.376 177.719 176.300 0.070 0.000 0.970 544 D CA 1.191 55.244 54.000 0.088 0.000 0.851 544 D CB -0.191 40.539 40.800 -0.117 0.000 0.943 544 D HN 0.347 nan 8.370 nan 0.000 0.488 545 Y N 0.175 120.609 120.300 0.224 0.000 2.449 545 Y HA 0.265 4.815 4.550 0.001 0.000 0.254 545 Y C 1.022 177.075 175.900 0.256 0.000 1.140 545 Y CA -0.524 57.733 58.100 0.261 0.000 1.272 545 Y CB 0.554 39.121 38.460 0.179 0.000 1.114 545 Y HN -0.140 nan 8.280 nan 0.000 0.525 546 I N 1.511 122.219 120.570 0.230 0.000 2.556 546 I HA 0.271 4.442 4.170 0.001 0.000 0.284 546 I C 0.517 176.488 176.117 -0.243 0.000 1.114 546 I CA -0.399 60.865 61.300 -0.061 0.000 1.418 546 I CB 0.448 38.286 38.000 -0.270 0.000 1.394 546 I HN 0.123 nan 8.210 nan 0.000 0.552 547 A N 9.613 132.187 122.820 -0.410 0.000 2.425 547 A HA 0.346 4.666 4.320 0.001 0.000 0.249 547 A C -1.544 175.528 177.584 -0.854 0.000 1.084 547 A CA -1.097 50.442 52.037 -0.830 0.000 0.781 547 A CB -0.194 18.507 19.000 -0.498 0.000 1.019 547 A HN 0.699 nan 8.150 nan 0.000 0.490 548 P HA -0.222 nan 4.420 nan 0.000 0.218 548 P C 1.058 178.077 177.300 -0.468 0.000 1.148 548 P CA 1.628 64.289 63.100 -0.731 0.000 0.822 548 P CB 0.058 31.288 31.700 -0.782 0.000 0.784 549 E N 0.492 120.441 120.200 -0.418 0.000 2.204 549 E HA -0.128 4.223 4.350 0.001 0.000 0.194 549 E C 2.113 178.583 176.600 -0.217 0.000 0.989 549 E CA 0.912 57.167 56.400 -0.242 0.000 0.824 549 E CB -1.123 28.486 29.700 -0.152 0.000 0.756 549 E HN 0.307 nan 8.360 nan 0.000 0.477 550 I N 1.212 121.555 120.570 -0.379 0.000 2.202 550 I HA -0.225 3.945 4.170 0.001 0.000 0.242 550 I C 2.673 178.657 176.117 -0.223 0.000 1.091 550 I CA 0.843 61.917 61.300 -0.377 0.000 1.368 550 I CB -0.332 37.259 38.000 -0.682 0.000 1.058 550 I HN 0.017 nan 8.210 nan 0.000 0.410 551 L N 0.381 121.413 121.223 -0.317 0.000 2.187 551 L HA -0.192 4.149 4.340 0.001 0.000 0.213 551 L C 2.066 178.878 176.870 -0.097 0.000 1.100 551 L CA 1.192 55.910 54.840 -0.203 0.000 0.765 551 L CB -0.436 41.401 42.059 -0.371 0.000 0.904 551 L HN 0.323 nan 8.230 nan 0.000 0.437 552 L N -0.484 120.673 121.223 -0.111 0.000 2.628 552 L HA 0.212 4.552 4.340 0.001 0.000 0.229 552 L C 1.357 178.215 176.870 -0.019 0.000 1.137 552 L CA 0.262 55.062 54.840 -0.066 0.000 0.909 552 L CB -0.123 41.883 42.059 -0.088 0.000 1.137 552 L HN 0.387 nan 8.230 nan 0.000 0.470 553 G N -0.162 108.648 108.800 0.018 0.000 2.198 553 G HA2 -0.237 3.724 3.960 0.001 0.000 0.260 553 G HA3 -0.237 3.724 3.960 0.001 0.000 0.260 553 G C 0.216 175.148 174.900 0.054 0.000 1.025 553 G CA -0.097 45.038 45.100 0.057 0.000 0.769 553 G HN 0.307 nan 8.290 nan 0.000 0.507 554 Q N -0.086 119.747 119.800 0.055 0.000 2.260 554 Q HA 0.387 4.728 4.340 0.001 0.000 0.242 554 Q C 0.748 176.812 176.000 0.106 0.000 0.932 554 Q CA -0.230 55.606 55.803 0.055 0.000 0.891 554 Q CB 0.865 29.620 28.738 0.029 0.000 1.222 554 Q HN 0.487 nan 8.270 nan 0.000 0.453 555 K N 1.737 122.157 120.400 0.032 0.000 2.401 555 K HA 0.155 4.476 4.320 0.001 0.000 0.278 555 K C -0.557 176.056 176.600 0.022 0.000 1.018 555 K CA 0.207 56.468 56.287 -0.043 0.000 0.981 555 K CB 0.223 32.685 32.500 -0.063 0.000 0.933 555 K HN 0.482 nan 8.250 nan 0.000 0.477 556 Y N -0.160 120.117 120.300 -0.038 0.000 2.588 556 Y HA 0.442 4.992 4.550 0.001 0.000 0.343 556 Y C -0.639 175.240 175.900 -0.034 0.000 1.065 556 Y CA -1.451 56.620 58.100 -0.047 0.000 1.038 556 Y CB 0.926 39.346 38.460 -0.067 0.000 1.297 556 Y HN 0.660 nan 8.280 nan 0.000 0.467 557 N N -0.616 118.192 118.700 0.180 0.000 3.357 557 N HA 0.123 4.863 4.740 0.001 0.000 0.359 557 N C 0.888 176.480 175.510 0.136 0.000 1.477 557 N CA 0.061 53.186 53.050 0.125 0.000 0.645 557 N CB -0.634 37.904 38.487 0.086 0.000 1.703 557 N HN 0.929 nan 8.380 nan 0.000 0.597 558 H N -0.938 118.121 119.070 -0.018 0.000 2.561 558 H HA 0.012 4.568 4.556 0.001 0.000 0.278 558 H C 1.113 176.442 175.328 0.002 0.000 1.014 558 H CA 1.319 57.253 56.048 -0.191 0.000 1.211 558 H CB -0.527 28.779 29.762 -0.760 0.000 1.365 558 H HN 0.551 nan 8.280 nan 0.000 0.594 559 S N 1.565 117.100 115.700 -0.275 0.000 2.402 559 S HA -0.213 4.257 4.470 0.001 0.000 0.233 559 S C 2.278 176.960 174.600 0.136 0.000 1.030 559 S CA 1.872 60.065 58.200 -0.012 0.000 1.003 559 S CB -1.253 61.927 63.200 -0.034 0.000 0.813 559 S HN 0.446 nan 8.310 nan 0.000 0.477 560 V N -0.074 119.865 119.914 0.042 0.000 2.515 560 V HA -0.089 4.032 4.120 0.001 0.000 0.250 560 V C 2.030 178.194 176.094 0.116 0.000 1.058 560 V CA 2.022 64.327 62.300 0.008 0.000 1.064 560 V CB -1.072 30.596 31.823 -0.259 0.000 0.675 560 V HN 0.224 nan 8.190 nan 0.000 0.461 561 D N -0.046 120.389 120.400 0.059 0.000 2.144 561 D HA -0.127 4.514 4.640 0.001 0.000 0.199 561 D C 1.782 178.057 176.300 -0.040 0.000 0.984 561 D CA 1.746 55.742 54.000 -0.008 0.000 0.834 561 D CB -0.322 40.447 40.800 -0.052 0.000 0.955 561 D HN 0.744 nan 8.370 nan 0.000 0.465 562 W N 0.123 121.593 121.300 0.283 0.000 2.476 562 W HA -0.018 4.643 4.660 0.002 0.000 0.281 562 W C 2.354 179.067 176.519 0.323 0.000 1.230 562 W CA -0.369 57.142 57.345 0.277 0.000 1.287 562 W CB -0.383 29.179 29.460 0.171 0.000 1.108 562 W HN 0.041 nan 8.180 nan 0.000 0.567 563 W N 1.204 122.707 121.300 0.338 0.000 2.355 563 W HA -0.208 4.452 4.660 0.001 0.000 0.309 563 W C 1.881 178.604 176.519 0.340 0.000 1.206 563 W CA 2.240 59.767 57.345 0.304 0.000 1.284 563 W CB -0.859 28.729 29.460 0.214 0.000 1.145 563 W HN -0.243 nan 8.180 nan 0.000 0.502 564 S N 0.738 116.756 115.700 0.531 0.000 2.399 564 S HA -0.232 4.239 4.470 0.001 0.000 0.231 564 S C 1.515 176.360 174.600 0.409 0.000 1.022 564 S CA 1.578 60.070 58.200 0.486 0.000 0.983 564 S CB -0.994 62.429 63.200 0.372 0.000 0.803 564 S HN 0.328 nan 8.310 nan 0.000 0.480 565 F N 2.613 122.684 119.950 0.201 0.000 2.126 565 F HA -0.044 4.483 4.527 0.000 0.000 0.299 565 F C 2.262 178.140 175.800 0.129 0.000 1.096 565 F CA 1.294 59.399 58.000 0.175 0.000 1.255 565 F CB -0.973 38.158 39.000 0.219 0.000 0.997 565 F HN 0.214 nan 8.300 nan 0.000 0.479 566 G N -0.157 108.624 108.800 -0.032 0.000 2.418 566 G HA2 -0.206 3.754 3.960 0.001 0.000 0.217 566 G HA3 -0.206 3.754 3.960 0.001 0.000 0.217 566 G C 1.749 176.528 174.900 -0.200 0.000 1.158 566 G CA 1.186 46.010 45.100 -0.459 0.000 0.771 566 G HN 0.344 nan 8.290 nan 0.000 0.545 567 V N 0.807 120.770 119.914 0.080 0.000 2.295 567 V HA -0.129 3.992 4.120 0.001 0.000 0.246 567 V C 2.676 178.856 176.094 0.144 0.000 1.049 567 V CA 1.681 64.087 62.300 0.177 0.000 1.024 567 V CB -0.494 31.389 31.823 0.100 0.000 0.648 567 V HN 0.398 nan 8.190 nan 0.000 0.447 568 L N -0.793 120.569 121.223 0.232 0.000 2.017 568 L HA -0.178 4.163 4.340 0.001 0.000 0.208 568 L C 2.383 179.297 176.870 0.073 0.000 1.073 568 L CA 1.631 56.620 54.840 0.248 0.000 0.745 568 L CB -0.253 41.965 42.059 0.264 0.000 0.894 568 L HN 0.253 nan 8.230 nan 0.000 0.432 569 L N -1.255 119.893 121.223 -0.124 0.000 2.012 569 L HA -0.315 4.026 4.340 0.001 0.000 0.210 569 L C 2.593 179.464 176.870 0.002 0.000 1.073 569 L CA 1.945 56.704 54.840 -0.136 0.000 0.748 569 L CB -0.552 41.303 42.059 -0.341 0.000 0.891 569 L HN 0.391 nan 8.230 nan 0.000 0.431 570 Y N 1.194 121.453 120.300 -0.068 0.000 2.081 570 Y HA -0.359 4.192 4.550 0.001 0.000 0.280 570 Y C 2.511 178.394 175.900 -0.028 0.000 1.163 570 Y CA 2.320 60.414 58.100 -0.009 0.000 1.135 570 Y CB -0.264 38.234 38.460 0.064 0.000 0.970 570 Y HN 0.287 nan 8.280 nan 0.000 0.498 571 E N -0.519 119.818 120.200 0.230 0.000 2.077 571 E HA -0.254 4.096 4.350 0.001 0.000 0.193 571 E C 2.257 178.830 176.600 -0.045 0.000 0.989 571 E CA 1.608 58.064 56.400 0.093 0.000 0.800 571 E CB -0.277 29.471 29.700 0.079 0.000 0.746 571 E HN 0.568 nan 8.360 nan 0.000 0.452 572 M N 0.335 119.937 119.600 0.004 0.000 2.108 572 M HA -0.180 4.300 4.480 0.001 0.000 0.261 572 M C 2.323 178.617 176.300 -0.010 0.000 1.066 572 M CA 1.431 56.734 55.300 0.006 0.000 1.107 572 M CB -0.283 32.485 32.600 0.280 0.000 1.356 572 M HN 0.146 nan 8.290 nan 0.000 0.406 573 L N -0.787 120.434 121.223 -0.003 0.000 2.131 573 L HA -0.097 4.243 4.340 0.001 0.000 0.206 573 L C 2.029 178.924 176.870 0.043 0.000 1.087 573 L CA 0.966 55.820 54.840 0.023 0.000 0.767 573 L CB -0.145 41.888 42.059 -0.044 0.000 0.917 573 L HN 0.283 nan 8.230 nan 0.000 0.441 574 I N -1.801 118.701 120.570 -0.114 0.000 4.032 574 I HA 0.180 4.350 4.170 0.001 0.000 0.313 574 I C 1.446 177.519 176.117 -0.073 0.000 1.272 574 I CA 0.632 61.885 61.300 -0.079 0.000 1.307 574 I CB 0.466 38.182 38.000 -0.474 0.000 1.155 574 I HN 0.268 nan 8.210 nan 0.000 0.431 575 G N 1.493 110.174 108.800 -0.198 0.000 2.136 575 G HA2 -0.243 3.717 3.960 0.001 0.000 0.242 575 G HA3 -0.243 3.717 3.960 0.001 0.000 0.242 575 G C 0.058 174.817 174.900 -0.236 0.000 0.989 575 G CA -0.008 44.840 45.100 -0.419 0.000 0.682 575 G HN 0.420 nan 8.290 nan 0.000 0.522 576 Q N -0.713 119.077 119.800 -0.017 0.000 2.456 576 Q HA 0.614 4.955 4.340 0.001 0.000 0.284 576 Q C -0.376 175.702 176.000 0.130 0.000 1.061 576 Q CA -0.637 55.207 55.803 0.068 0.000 0.799 576 Q CB 1.782 30.598 28.738 0.130 0.000 1.445 576 Q HN 0.200 nan 8.270 nan 0.000 0.411 577 S N 2.277 117.986 115.700 0.015 0.000 2.564 577 S HA 0.105 4.576 4.470 0.001 0.000 0.278 577 S C -1.647 172.743 174.600 -0.350 0.000 1.333 577 S CA -0.932 57.197 58.200 -0.119 0.000 1.048 577 S CB 0.636 63.770 63.200 -0.109 0.000 0.900 577 S HN 0.493 nan 8.310 nan 0.000 0.505 578 P HA 0.005 nan 4.420 nan 0.000 0.219 578 P C -0.202 176.395 177.300 -1.172 0.000 1.150 578 P CA 1.001 63.134 63.100 -1.611 0.000 0.814 578 P CB 0.086 30.401 31.700 -2.308 0.000 0.787 579 F N 0.625 120.407 119.950 -0.280 0.000 2.470 579 F HA 0.453 4.981 4.527 0.001 0.000 0.329 579 F C 1.275 177.092 175.800 0.028 0.000 1.072 579 F CA -0.875 57.069 58.000 -0.094 0.000 0.989 579 F CB 0.677 39.622 39.000 -0.091 0.000 1.193 579 F HN -0.004 nan 8.300 nan 0.000 0.481 580 H N -0.701 118.440 119.070 0.119 0.000 2.961 580 H HA 0.851 5.407 4.556 0.001 0.000 0.371 580 H C -1.122 174.239 175.328 0.054 0.000 1.190 580 H CA -1.530 54.546 56.048 0.047 0.000 1.138 580 H CB 1.657 31.419 29.762 0.000 0.000 1.816 580 H HN 0.864 nan 8.280 nan 0.000 0.551 581 G N 0.731 109.520 108.800 -0.018 0.000 2.556 581 G HA2 0.136 4.097 3.960 0.001 0.000 0.294 581 G HA3 0.136 4.097 3.960 0.001 0.000 0.294 581 G C -0.279 174.607 174.900 -0.023 0.000 1.516 581 G CA -0.645 44.407 45.100 -0.081 0.000 0.824 581 G HN 0.549 nan 8.290 nan 0.000 0.535 582 Q N -0.831 118.950 119.800 -0.031 0.000 2.245 582 Q HA 0.079 4.420 4.340 0.001 0.000 0.201 582 Q C 0.353 176.326 176.000 -0.045 0.000 0.955 582 Q CA 1.585 57.374 55.803 -0.022 0.000 0.870 582 Q CB 0.221 28.948 28.738 -0.019 0.000 0.945 582 Q HN 0.761 nan 8.270 nan 0.000 0.461 583 D N -2.570 117.784 120.400 -0.077 0.000 2.592 583 D HA 0.052 4.693 4.640 0.001 0.000 0.263 583 D C 0.025 176.215 176.300 -0.183 0.000 1.132 583 D CA -0.679 53.257 54.000 -0.107 0.000 0.996 583 D CB 0.401 41.143 40.800 -0.097 0.000 1.442 583 D HN -0.163 nan 8.370 nan 0.000 0.486 584 E N -0.530 119.514 120.200 -0.261 0.000 2.085 584 E HA -0.260 4.091 4.350 0.001 0.000 0.194 584 E C 1.056 177.220 176.600 -0.727 0.000 0.994 584 E CA 1.612 57.689 56.400 -0.540 0.000 0.801 584 E CB 0.159 29.536 29.700 -0.539 0.000 0.743 584 E HN 0.516 nan 8.360 nan 0.000 0.453 585 E N 0.516 120.482 120.200 -0.391 0.000 2.051 585 E HA -0.215 4.135 4.350 0.001 0.000 0.192 585 E C 1.974 178.517 176.600 -0.096 0.000 0.991 585 E CA 1.383 57.660 56.400 -0.204 0.000 0.799 585 E CB -0.151 29.488 29.700 -0.103 0.000 0.748 585 E HN 0.300 nan 8.360 nan 0.000 0.449 586 E N 0.370 120.503 120.200 -0.112 0.000 2.150 586 E HA -0.191 4.160 4.350 0.001 0.000 0.193 586 E C 1.967 178.544 176.600 -0.040 0.000 0.985 586 E CA 0.552 56.908 56.400 -0.073 0.000 0.814 586 E CB 0.016 29.654 29.700 -0.104 0.000 0.752 586 E HN 0.162 nan 8.360 nan 0.000 0.466 587 L N 0.380 121.546 121.223 -0.094 0.000 2.046 587 L HA -0.132 4.209 4.340 0.001 0.000 0.208 587 L C 1.940 178.882 176.870 0.120 0.000 1.077 587 L CA 1.577 56.399 54.840 -0.029 0.000 0.747 587 L CB -0.609 41.409 42.059 -0.067 0.000 0.896 587 L HN 0.121 nan 8.230 nan 0.000 0.432 588 F N -0.438 119.503 119.950 -0.015 0.000 2.134 588 F HA -0.226 4.302 4.527 0.001 0.000 0.299 588 F C 2.794 178.549 175.800 -0.075 0.000 1.097 588 F CA 1.545 59.519 58.000 -0.043 0.000 1.264 588 F CB -1.532 37.473 39.000 0.008 0.000 1.001 588 F HN 0.392 nan 8.300 nan 0.000 0.479 589 H N -0.566 118.554 119.070 0.084 0.000 2.353 589 H HA -0.144 4.413 4.556 0.001 0.000 0.300 589 H C 2.439 177.730 175.328 -0.061 0.000 1.090 589 H CA 1.720 57.762 56.048 -0.009 0.000 1.327 589 H CB -0.147 29.601 29.762 -0.023 0.000 1.383 589 H HN 0.256 nan 8.280 nan 0.000 0.508 590 S N 0.063 115.762 115.700 -0.002 0.000 2.356 590 S HA -0.104 4.367 4.470 0.001 0.000 0.223 590 S C 2.463 176.911 174.600 -0.253 0.000 1.032 590 S CA 1.285 59.453 58.200 -0.054 0.000 1.005 590 S CB -0.366 62.827 63.200 -0.012 0.000 0.867 590 S HN 0.439 nan 8.310 nan 0.000 0.449 591 I N 1.053 121.361 120.570 -0.438 0.000 2.194 591 I HA -0.215 3.955 4.170 0.001 0.000 0.246 591 I C 2.745 178.474 176.117 -0.645 0.000 1.093 591 I CA 1.420 62.158 61.300 -0.938 0.000 1.355 591 I CB -0.294 37.372 38.000 -0.556 0.000 1.046 591 I HN 0.260 nan 8.210 nan 0.000 0.413 592 R N -0.528 119.723 120.500 -0.414 0.000 2.153 592 R HA -0.004 4.337 4.340 0.001 0.000 0.218 592 R C 1.750 177.887 176.300 -0.271 0.000 1.072 592 R CA 0.983 56.882 56.100 -0.336 0.000 0.990 592 R CB 0.082 30.218 30.300 -0.272 0.000 0.889 592 R HN 0.315 nan 8.270 nan 0.000 0.452 593 M N -0.731 118.690 119.600 -0.298 0.000 2.447 593 M HA 0.173 4.653 4.480 0.001 0.000 0.255 593 M C -0.291 175.974 176.300 -0.060 0.000 1.289 593 M CA 0.348 55.512 55.300 -0.227 0.000 1.128 593 M CB 0.054 32.376 32.600 -0.463 0.000 1.540 593 M HN -0.175 nan 8.290 nan 0.000 0.557 594 D N 1.871 122.276 120.400 0.009 0.000 2.312 594 D HA 0.259 4.899 4.640 0.001 0.000 0.248 594 D C -0.438 175.971 176.300 0.181 0.000 1.086 594 D CA -0.010 54.067 54.000 0.128 0.000 0.948 594 D CB 0.659 41.586 40.800 0.211 0.000 1.162 594 D HN 0.143 nan 8.370 nan 0.000 0.446 595 N N 1.075 119.844 118.700 0.115 0.000 2.426 595 N HA 0.355 5.096 4.740 0.001 0.000 0.275 595 N C -2.411 173.049 175.510 -0.082 0.000 1.019 595 N CA -1.149 51.941 53.050 0.067 0.000 0.941 595 N CB 1.073 39.611 38.487 0.085 0.000 1.123 595 N HN 0.067 nan 8.380 nan 0.000 0.486 596 P HA -0.018 nan 4.420 nan 0.000 0.269 596 P C -0.889 176.055 177.300 -0.593 0.000 1.209 596 P CA -0.224 62.493 63.100 -0.638 0.000 0.776 596 P CB 0.389 31.500 31.700 -0.982 0.000 0.876 597 F N 3.392 123.035 119.950 -0.510 0.000 2.456 597 F HA 0.313 4.841 4.527 0.002 0.000 0.358 597 F C -0.786 174.739 175.800 -0.457 0.000 1.095 597 F CA -0.287 57.494 58.000 -0.365 0.000 1.216 597 F CB 0.127 39.015 39.000 -0.186 0.000 1.125 597 F HN 0.243 nan 8.300 nan 0.000 0.549 598 Y N 6.521 126.288 120.300 -0.888 0.000 2.338 598 Y HA 0.390 4.941 4.550 0.002 0.000 0.328 598 Y C -2.137 172.987 175.900 -1.294 0.000 0.965 598 Y CA -2.498 55.085 58.100 -0.863 0.000 1.208 598 Y CB 0.795 38.991 38.460 -0.440 0.000 1.132 598 Y HN 0.511 nan 8.280 nan 0.000 0.469 599 P HA 0.144 nan 4.420 nan 0.000 0.272 599 P C 0.737 177.591 177.300 -0.744 0.000 1.223 599 P CA -0.390 62.093 63.100 -1.027 0.000 0.784 599 P CB 1.036 32.020 31.700 -1.193 0.000 0.923 600 R N 2.090 122.367 120.500 -0.372 0.000 2.119 600 R HA -0.156 4.184 4.340 0.001 0.000 0.246 600 R C 1.791 178.016 176.300 -0.125 0.000 1.146 600 R CA 2.060 58.065 56.100 -0.157 0.000 0.962 600 R CB -0.331 29.981 30.300 0.021 0.000 0.863 600 R HN 0.720 nan 8.270 nan 0.000 0.442 601 W N 0.125 121.407 121.300 -0.031 0.000 2.905 601 W HA 0.094 4.754 4.660 0.000 0.000 0.251 601 W C 0.116 176.606 176.519 -0.049 0.000 1.305 601 W CA -0.744 56.583 57.345 -0.030 0.000 1.465 601 W CB -0.628 28.821 29.460 -0.017 0.000 1.122 601 W HN -0.050 nan 8.180 nan 0.000 0.659 602 L N 3.436 124.384 121.223 -0.460 0.000 2.490 602 L HA 0.022 4.363 4.340 0.001 0.000 0.274 602 L C 0.595 177.394 176.870 -0.119 0.000 1.201 602 L CA -0.206 54.408 54.840 -0.375 0.000 0.869 602 L CB 0.351 42.037 42.059 -0.623 0.000 1.123 602 L HN -0.014 nan 8.230 nan 0.000 0.484 603 E N 3.827 124.014 120.200 -0.022 0.000 2.480 603 E HA -0.064 4.287 4.350 0.001 0.000 0.258 603 E C 0.874 177.424 176.600 -0.083 0.000 0.984 603 E CA 0.662 57.048 56.400 -0.023 0.000 0.930 603 E CB 0.618 30.320 29.700 0.002 0.000 0.936 603 E HN 0.613 nan 8.360 nan 0.000 0.466 604 K N 3.042 123.398 120.400 -0.074 0.000 2.059 604 K HA -0.223 4.097 4.320 0.001 0.000 0.212 604 K C 1.369 177.918 176.600 -0.086 0.000 1.050 604 K CA 1.949 58.182 56.287 -0.091 0.000 0.927 604 K CB 0.073 32.535 32.500 -0.064 0.000 0.714 604 K HN 0.553 nan 8.250 nan 0.000 0.447 605 E N -0.281 119.887 120.200 -0.053 0.000 2.208 605 E HA -0.106 4.245 4.350 0.001 0.000 0.193 605 E C 1.874 178.473 176.600 -0.002 0.000 0.988 605 E CA 0.906 57.310 56.400 0.007 0.000 0.828 605 E CB -0.050 29.643 29.700 -0.011 0.000 0.763 605 E HN 0.344 nan 8.360 nan 0.000 0.478 606 A N 1.750 124.517 122.820 -0.088 0.000 1.872 606 A HA -0.168 4.152 4.320 0.001 0.000 0.214 606 A C 2.174 179.643 177.584 -0.192 0.000 1.187 606 A CA 1.618 53.572 52.037 -0.139 0.000 0.614 606 A CB -0.351 18.582 19.000 -0.111 0.000 0.826 606 A HN 0.152 nan 8.150 nan 0.000 0.442 607 K N -0.196 120.057 120.400 -0.244 0.000 2.032 607 K HA -0.273 4.048 4.320 0.001 0.000 0.209 607 K C 1.776 178.146 176.600 -0.383 0.000 1.048 607 K CA 2.100 58.122 56.287 -0.442 0.000 0.927 607 K CB -0.340 31.855 32.500 -0.508 0.000 0.712 607 K HN 0.446 nan 8.250 nan 0.000 0.441 608 D N 0.117 120.395 120.400 -0.203 0.000 2.123 608 D HA -0.205 4.436 4.640 0.001 0.000 0.196 608 D C 1.964 178.214 176.300 -0.084 0.000 0.992 608 D CA 1.120 55.072 54.000 -0.080 0.000 0.833 608 D CB -0.029 40.811 40.800 0.066 0.000 0.954 608 D HN 0.200 nan 8.370 nan 0.000 0.455 609 L N 0.201 121.277 121.223 -0.245 0.000 2.017 609 L HA -0.082 4.259 4.340 0.001 0.000 0.208 609 L C 2.129 178.826 176.870 -0.289 0.000 1.073 609 L CA 1.530 56.060 54.840 -0.516 0.000 0.745 609 L CB -0.641 40.995 42.059 -0.705 0.000 0.894 609 L HN 0.211 nan 8.230 nan 0.000 0.432 610 L N -1.657 119.413 121.223 -0.254 0.000 2.012 610 L HA -0.254 4.087 4.340 0.001 0.000 0.210 610 L C 2.479 179.266 176.870 -0.139 0.000 1.073 610 L CA 1.317 56.010 54.840 -0.245 0.000 0.748 610 L CB -0.795 41.282 42.059 0.029 0.000 0.891 610 L HN 0.130 nan 8.230 nan 0.000 0.431 611 V N -0.036 119.828 119.914 -0.083 0.000 2.324 611 V HA -0.333 3.788 4.120 0.001 0.000 0.250 611 V C 2.467 178.590 176.094 0.048 0.000 1.060 611 V CA 1.924 64.245 62.300 0.036 0.000 1.042 611 V CB -0.516 31.267 31.823 -0.067 0.000 0.650 611 V HN 0.434 nan 8.190 nan 0.000 0.450 612 K N -0.567 119.818 120.400 -0.024 0.000 2.155 612 K HA -0.011 4.310 4.320 0.001 0.000 0.203 612 K C 1.985 178.582 176.600 -0.005 0.000 1.052 612 K CA 1.027 57.313 56.287 -0.001 0.000 0.948 612 K CB -0.143 32.352 32.500 -0.007 0.000 0.728 612 K HN 0.383 nan 8.250 nan 0.000 0.448 613 L N -0.528 120.634 121.223 -0.103 0.000 2.179 613 L HA -0.022 4.319 4.340 0.001 0.000 0.208 613 L C 0.971 177.781 176.870 -0.100 0.000 1.096 613 L CA 0.504 55.275 54.840 -0.114 0.000 0.779 613 L CB -0.071 41.846 42.059 -0.235 0.000 0.922 613 L HN 0.035 nan 8.230 nan 0.000 0.443 614 F N 0.311 120.234 119.950 -0.045 0.000 2.740 614 F HA 0.099 4.627 4.527 0.001 0.000 0.294 614 F C 0.510 176.455 175.800 0.242 0.000 1.225 614 F CA -0.595 57.335 58.000 -0.117 0.000 1.426 614 F CB -1.132 37.793 39.000 -0.125 0.000 1.021 614 F HN -0.268 nan 8.300 nan 0.000 0.508 615 V N 1.295 121.455 119.914 0.410 0.000 2.455 615 V HA 0.145 4.266 4.120 0.001 0.000 0.273 615 V C 1.450 177.799 176.094 0.426 0.000 1.045 615 V CA -0.338 62.169 62.300 0.344 0.000 0.976 615 V CB 1.270 33.216 31.823 0.204 0.000 0.993 615 V HN 0.344 nan 8.190 nan 0.000 0.475 616 R N 2.062 122.754 120.500 0.320 0.000 2.236 616 R HA 0.020 4.360 4.340 0.001 0.000 0.208 616 R C -0.084 176.251 176.300 0.058 0.000 1.036 616 R CA 0.340 56.537 56.100 0.161 0.000 1.001 616 R CB 0.267 30.601 30.300 0.057 0.000 0.896 616 R HN 0.694 nan 8.270 nan 0.000 0.464 617 E N 1.546 121.798 120.200 0.085 0.000 2.052 617 E HA 0.054 4.405 4.350 0.001 0.000 0.283 617 E C -1.720 174.919 176.600 0.064 0.000 1.071 617 E CA -1.817 54.613 56.400 0.050 0.000 0.851 617 E CB 0.916 30.643 29.700 0.045 0.000 1.066 617 E HN -0.021 nan 8.360 nan 0.000 0.396 618 P HA -0.225 nan 4.420 nan 0.000 0.216 618 P C 0.613 177.932 177.300 0.032 0.000 1.153 618 P CA 1.194 64.323 63.100 0.048 0.000 0.858 618 P CB 0.440 32.149 31.700 0.015 0.000 0.789 619 E N -0.224 119.987 120.200 0.019 0.000 2.472 619 E HA -0.086 4.264 4.350 0.001 0.000 0.200 619 E C 1.212 177.822 176.600 0.017 0.000 1.046 619 E CA 0.790 57.196 56.400 0.010 0.000 0.871 619 E CB -0.170 29.535 29.700 0.009 0.000 0.806 619 E HN 0.377 nan 8.360 nan 0.000 0.533 620 K N -0.013 120.407 120.400 0.034 0.000 2.387 620 K HA 0.135 4.456 4.320 0.001 0.000 0.203 620 K C 0.610 177.239 176.600 0.049 0.000 1.030 620 K CA -0.193 56.117 56.287 0.038 0.000 1.099 620 K CB 0.871 33.399 32.500 0.047 0.000 0.863 620 K HN -0.156 nan 8.250 nan 0.000 0.529 621 R N 1.493 122.028 120.500 0.059 0.000 2.357 621 R HA 0.216 4.557 4.340 0.001 0.000 0.296 621 R C -0.445 175.848 176.300 -0.012 0.000 1.052 621 R CA -0.377 55.769 56.100 0.076 0.000 0.988 621 R CB 0.494 30.889 30.300 0.158 0.000 1.025 621 R HN 0.081 nan 8.270 nan 0.000 0.469 622 L N 4.124 125.325 121.223 -0.038 0.000 2.485 622 L HA 0.032 4.373 4.340 0.001 0.000 0.275 622 L C 1.180 177.830 176.870 -0.367 0.000 1.207 622 L CA 1.738 56.491 54.840 -0.145 0.000 0.855 622 L CB 0.845 42.844 42.059 -0.100 0.000 1.114 622 L HN 1.139 nan 8.230 nan 0.000 0.485 623 G N 2.430 110.853 108.800 -0.629 0.000 2.349 623 G HA2 -0.275 3.686 3.960 0.001 0.000 0.213 623 G HA3 -0.275 3.686 3.960 0.001 0.000 0.213 623 G C 0.581 175.072 174.900 -0.682 0.000 1.044 623 G CA 0.218 44.470 45.100 -1.414 0.000 0.633 623 G HN 0.437 nan 8.290 nan 0.000 0.506 624 V N 2.429 122.162 119.914 -0.302 0.000 2.374 624 V HA 0.243 4.363 4.120 0.001 0.000 0.241 624 V C 1.644 177.718 176.094 -0.034 0.000 1.034 624 V CA 2.143 64.411 62.300 -0.053 0.000 1.037 624 V CB -0.363 31.408 31.823 -0.086 0.000 0.682 624 V HN 0.865 nan 8.190 nan 0.000 0.463 625 R N 0.075 120.533 120.500 -0.071 0.000 2.607 625 R HA 0.653 4.993 4.340 0.001 0.000 0.261 625 R C 0.680 176.929 176.300 -0.084 0.000 1.051 625 R CA 0.347 56.416 56.100 -0.052 0.000 1.110 625 R CB 0.453 30.736 30.300 -0.028 0.000 1.158 625 R HN 0.438 nan 8.270 nan 0.000 0.543 626 G N 0.430 109.194 108.800 -0.060 0.000 2.601 626 G HA2 -0.261 3.700 3.960 0.001 0.000 0.261 626 G HA3 -0.261 3.700 3.960 0.001 0.000 0.261 626 G C -1.100 173.741 174.900 -0.099 0.000 1.289 626 G CA 0.476 45.538 45.100 -0.063 0.000 0.920 626 G HN 0.822 nan 8.290 nan 0.000 0.571 627 D N -0.710 119.633 120.400 -0.096 0.000 2.358 627 D HA 0.407 5.048 4.640 0.001 0.000 0.253 627 D C 1.293 177.519 176.300 -0.124 0.000 1.288 627 D CA -0.291 53.627 54.000 -0.135 0.000 0.950 627 D CB 0.666 41.400 40.800 -0.110 0.000 1.197 627 D HN 0.495 nan 8.370 nan 0.000 0.550 628 I N 3.086 123.530 120.570 -0.210 0.000 2.335 628 I HA -0.224 3.947 4.170 0.001 0.000 0.251 628 I C 1.947 178.052 176.117 -0.019 0.000 1.129 628 I CA 1.076 62.299 61.300 -0.129 0.000 1.402 628 I CB 0.271 38.060 38.000 -0.350 0.000 1.069 628 I HN 0.266 nan 8.210 nan 0.000 0.424 629 R N -0.196 120.113 120.500 -0.318 0.000 2.152 629 R HA -0.195 4.145 4.340 0.001 0.000 0.232 629 R C 1.908 178.272 176.300 0.106 0.000 1.117 629 R CA 1.000 56.788 56.100 -0.519 0.000 0.981 629 R CB -0.210 29.352 30.300 -1.230 0.000 0.870 629 R HN 0.331 nan 8.270 nan 0.000 0.451 630 Q N -0.118 119.730 119.800 0.081 0.000 2.403 630 Q HA -0.014 4.326 4.340 0.001 0.000 0.203 630 Q C -0.164 175.955 176.000 0.198 0.000 0.932 630 Q CA 0.292 56.180 55.803 0.143 0.000 0.945 630 Q CB -0.042 28.721 28.738 0.041 0.000 1.045 630 Q HN 0.251 nan 8.270 nan 0.000 0.511 631 H N 0.310 119.516 119.070 0.228 0.000 2.928 631 H HA -0.013 4.544 4.556 0.002 0.000 0.338 631 H C -1.742 173.659 175.328 0.121 0.000 1.047 631 H CA -1.118 55.026 56.048 0.160 0.000 1.435 631 H CB 1.317 31.179 29.762 0.166 0.000 1.428 631 H HN 0.023 nan 8.280 nan 0.000 0.590 632 P HA -0.185 nan 4.420 nan 0.000 0.218 632 P C 1.737 179.001 177.300 -0.060 0.000 1.146 632 P CA 0.567 63.559 63.100 -0.180 0.000 0.813 632 P CB 0.143 31.675 31.700 -0.279 0.000 0.778 633 L N -1.587 119.644 121.223 0.013 0.000 2.081 633 L HA -0.137 4.204 4.340 0.001 0.000 0.212 633 L C 1.400 178.090 176.870 -0.300 0.000 1.080 633 L CA 1.941 56.649 54.840 -0.220 0.000 0.754 633 L CB -1.015 40.739 42.059 -0.508 0.000 0.893 633 L HN -0.100 nan 8.230 nan 0.000 0.433 634 F N -1.539 118.549 119.950 0.229 0.000 2.641 634 F HA 0.274 4.802 4.527 0.000 0.000 0.302 634 F C 2.087 177.968 175.800 0.136 0.000 1.098 634 F CA -0.182 57.931 58.000 0.190 0.000 1.318 634 F CB -0.749 38.505 39.000 0.424 0.000 1.035 634 F HN -0.037 nan 8.300 nan 0.000 0.551 635 R N 1.307 121.930 120.500 0.205 0.000 2.178 635 R HA -0.230 4.111 4.340 0.001 0.000 0.257 635 R C 1.095 177.457 176.300 0.104 0.000 1.163 635 R CA 2.182 58.362 56.100 0.133 0.000 0.981 635 R CB -0.125 30.209 30.300 0.056 0.000 0.878 635 R HN 0.378 nan 8.270 nan 0.000 0.454 636 E N -0.473 119.771 120.200 0.074 0.000 2.476 636 E HA 0.104 4.454 4.350 0.001 0.000 0.196 636 E C -0.389 176.204 176.600 -0.012 0.000 1.029 636 E CA -0.322 56.097 56.400 0.032 0.000 0.896 636 E CB 0.582 30.294 29.700 0.021 0.000 1.012 636 E HN 0.220 nan 8.360 nan 0.000 0.475 637 I N 2.372 122.907 120.570 -0.058 0.000 2.352 637 I HA 0.078 4.248 4.170 0.001 0.000 0.290 637 I C 0.305 176.239 176.117 -0.305 0.000 1.036 637 I CA -0.325 60.800 61.300 -0.292 0.000 1.336 637 I CB 0.456 38.042 38.000 -0.689 0.000 1.407 637 I HN -0.026 nan 8.210 nan 0.000 0.497 638 N N 6.145 124.723 118.700 -0.203 0.000 2.415 638 N HA 0.047 4.788 4.740 0.001 0.000 0.246 638 N C 0.501 175.941 175.510 -0.117 0.000 1.078 638 N CA -0.214 52.788 53.050 -0.079 0.000 0.942 638 N CB 0.594 39.080 38.487 -0.002 0.000 1.140 638 N HN 0.458 nan 8.380 nan 0.000 0.501 639 W N 2.412 123.739 121.300 0.044 0.000 2.402 639 W HA -0.040 4.619 4.660 -0.000 0.000 0.286 639 W C 1.700 178.244 176.519 0.043 0.000 1.221 639 W CA 0.161 57.526 57.345 0.034 0.000 1.257 639 W CB 0.297 29.766 29.460 0.015 0.000 1.120 639 W HN 0.546 nan 8.180 nan 0.000 0.551 640 E N 0.452 120.786 120.200 0.224 0.000 2.047 640 E HA -0.177 4.174 4.350 0.001 0.000 0.191 640 E C 1.752 178.406 176.600 0.090 0.000 0.987 640 E CA 1.558 58.040 56.400 0.137 0.000 0.799 640 E CB -0.619 29.143 29.700 0.104 0.000 0.752 640 E HN 0.309 nan 8.360 nan 0.000 0.449 641 E N 0.037 120.280 120.200 0.072 0.000 2.110 641 E HA -0.173 4.177 4.350 0.001 0.000 0.193 641 E C 1.989 178.633 176.600 0.073 0.000 0.988 641 E CA 0.643 57.077 56.400 0.056 0.000 0.804 641 E CB -0.113 29.614 29.700 0.045 0.000 0.745 641 E HN 0.068 nan 8.360 nan 0.000 0.458 642 L N 1.423 122.690 121.223 0.073 0.000 2.017 642 L HA -0.198 4.143 4.340 0.001 0.000 0.208 642 L C 2.177 179.178 176.870 0.218 0.000 1.073 642 L CA 1.871 56.780 54.840 0.115 0.000 0.745 642 L CB -0.215 41.828 42.059 -0.027 0.000 0.894 642 L HN 0.031 nan 8.230 nan 0.000 0.432 643 E N -0.880 119.425 120.200 0.174 0.000 2.204 643 E HA -0.180 4.171 4.350 0.001 0.000 0.194 643 E C 1.900 178.408 176.600 -0.153 0.000 0.989 643 E CA 0.661 57.091 56.400 0.050 0.000 0.824 643 E CB 0.065 29.805 29.700 0.067 0.000 0.756 643 E HN 0.428 nan 8.360 nan 0.000 0.477 644 R N 0.128 120.592 120.500 -0.061 0.000 2.310 644 R HA 0.078 4.419 4.340 0.001 0.000 0.202 644 R C 0.022 176.269 176.300 -0.088 0.000 0.933 644 R CA 0.247 56.292 56.100 -0.091 0.000 1.054 644 R CB 0.145 30.424 30.300 -0.034 0.000 0.985 644 R HN 0.002 nan 8.270 nan 0.000 0.489 645 K N 0.236 120.600 120.400 -0.060 0.000 3.117 645 K HA -0.209 4.112 4.320 0.001 0.000 0.269 645 K C -0.161 176.484 176.600 0.074 0.000 1.098 645 K CA 0.930 57.167 56.287 -0.083 0.000 0.785 645 K CB -1.159 31.121 32.500 -0.367 0.000 1.242 645 K HN 0.372 nan 8.250 nan 0.000 0.491 646 E N 0.061 120.319 120.200 0.097 0.000 2.479 646 E HA 0.118 4.468 4.350 0.001 0.000 0.193 646 E C 0.138 176.814 176.600 0.126 0.000 1.049 646 E CA 0.098 56.555 56.400 0.095 0.000 0.870 646 E CB 0.309 30.042 29.700 0.055 0.000 0.944 646 E HN 0.362 nan 8.360 nan 0.000 0.492 647 I N 1.898 122.592 120.570 0.207 0.000 2.359 647 I HA 0.080 4.250 4.170 0.001 0.000 0.294 647 I C -0.062 176.174 176.117 0.199 0.000 0.987 647 I CA -0.769 60.652 61.300 0.200 0.000 1.225 647 I CB 1.220 39.358 38.000 0.230 0.000 1.366 647 I HN -0.162 nan 8.210 nan 0.000 0.466 648 D N 8.484 128.906 120.400 0.037 0.000 2.382 648 D HA 0.121 4.761 4.640 0.001 0.000 0.259 648 D C -2.111 173.991 176.300 -0.330 0.000 1.224 648 D CA -0.727 53.217 54.000 -0.093 0.000 0.894 648 D CB 0.542 41.280 40.800 -0.103 0.000 1.127 648 D HN 0.165 nan 8.370 nan 0.000 0.487 649 P HA 0.009 nan 4.420 nan 0.000 0.267 649 P C -1.620 175.245 177.300 -0.726 0.000 1.201 649 P CA -0.840 61.659 63.100 -1.002 0.000 0.775 649 P CB 0.174 31.442 31.700 -0.720 0.000 0.854 650 P HA 0.030 nan 4.420 nan 0.000 0.229 650 P C -0.215 176.969 177.300 -0.194 0.000 1.160 650 P CA 1.065 63.892 63.100 -0.455 0.000 0.777 650 P CB 0.182 31.576 31.700 -0.511 0.000 0.814 651 F N -0.309 119.418 119.950 -0.372 0.000 2.688 651 F HA 0.541 5.068 4.527 0.001 0.000 0.308 651 F C -1.567 174.107 175.800 -0.210 0.000 1.117 651 F CA -1.254 56.599 58.000 -0.244 0.000 0.976 651 F CB 1.695 40.561 39.000 -0.224 0.000 1.291 651 F HN -0.405 nan 8.300 nan 0.000 0.439 652 R N 5.958 125.774 120.500 -1.141 0.000 2.532 652 R HA 0.589 4.929 4.340 0.001 0.000 0.297 652 R C -2.930 172.656 176.300 -1.190 0.000 0.984 652 R CA -2.034 53.564 56.100 -0.836 0.000 0.884 652 R CB 2.088 32.109 30.300 -0.464 0.000 1.182 652 R HN 0.419 nan 8.270 nan 0.000 0.442 653 P HA 0.047 nan 4.420 nan 0.000 0.269 653 P C -1.212 175.975 177.300 -0.187 0.000 1.209 653 P CA -0.029 62.905 63.100 -0.276 0.000 0.776 653 P CB 0.707 32.439 31.700 0.054 0.000 0.876 654 K N 1.310 121.677 120.400 -0.055 0.000 2.248 654 K HA 0.466 4.786 4.320 0.001 0.000 0.281 654 K C -0.784 175.822 176.600 0.010 0.000 1.054 654 K CA -0.628 55.642 56.287 -0.027 0.000 0.903 654 K CB 0.908 33.413 32.500 0.008 0.000 1.077 654 K HN 0.206 nan 8.250 nan 0.000 0.474 655 V N 4.228 124.136 119.914 -0.010 0.000 2.610 655 V HA 0.111 4.232 4.120 0.001 0.000 0.298 655 V C 0.361 176.452 176.094 -0.005 0.000 1.067 655 V CA -0.787 61.512 62.300 -0.003 0.000 0.894 655 V CB 1.531 33.343 31.823 -0.018 0.000 1.015 655 V HN 0.757 nan 8.190 nan 0.000 0.432 656 K N 2.019 122.423 120.400 0.008 0.000 2.243 656 K HA 0.187 4.508 4.320 0.001 0.000 0.201 656 K C 0.728 177.338 176.600 0.017 0.000 1.051 656 K CA 1.110 57.404 56.287 0.013 0.000 0.970 656 K CB 0.432 32.945 32.500 0.022 0.000 0.755 656 K HN 0.795 nan 8.250 nan 0.000 0.465 657 S N -1.580 114.129 115.700 0.015 0.000 2.636 657 S HA 0.222 4.693 4.470 0.001 0.000 0.266 657 S C -2.734 171.827 174.600 -0.065 0.000 1.147 657 S CA -1.141 57.058 58.200 -0.002 0.000 0.815 657 S CB 1.476 64.717 63.200 0.068 0.000 1.119 657 S HN -0.295 nan 8.310 nan 0.000 0.470 658 P HA 0.096 nan 4.420 nan 0.000 0.219 658 P C 0.701 177.777 177.300 -0.372 0.000 1.146 658 P CA 1.152 64.005 63.100 -0.411 0.000 0.808 658 P CB -0.176 30.682 31.700 -1.403 0.000 0.779 659 F N -1.431 118.425 119.950 -0.157 0.000 2.780 659 F HA 0.049 4.577 4.527 0.001 0.000 0.299 659 F C 1.075 176.880 175.800 0.009 0.000 1.146 659 F CA -0.025 57.937 58.000 -0.063 0.000 1.428 659 F CB -0.364 38.577 39.000 -0.098 0.000 1.115 659 F HN -0.158 nan 8.300 nan 0.000 0.583 660 D N 0.078 120.561 120.400 0.138 0.000 2.346 660 D HA 0.027 4.667 4.640 0.001 0.000 0.260 660 D C 0.109 176.423 176.300 0.023 0.000 1.252 660 D CA 0.162 54.202 54.000 0.066 0.000 0.895 660 D CB 0.820 41.642 40.800 0.038 0.000 1.097 660 D HN 0.115 nan 8.370 nan 0.000 0.489 661 C N 2.780 122.007 119.300 -0.121 0.000 2.778 661 C HA 0.160 4.620 4.460 0.001 0.000 0.294 661 C C 2.335 176.934 174.990 -0.652 0.000 1.331 661 C CA -0.460 58.212 59.018 -0.576 0.000 1.741 661 C CB -1.270 26.140 27.740 -0.551 0.000 2.106 661 C HN 0.616 nan 8.230 nan 0.000 0.603 662 S N 2.174 117.701 115.700 -0.287 0.000 2.440 662 S HA -0.125 4.345 4.470 0.001 0.000 0.240 662 S C 1.561 176.055 174.600 -0.177 0.000 1.014 662 S CA 1.366 59.469 58.200 -0.161 0.000 0.980 662 S CB -0.248 62.934 63.200 -0.030 0.000 0.775 662 S HN 0.710 nan 8.310 nan 0.000 0.499 663 N N 0.083 118.602 118.700 -0.302 0.000 2.203 663 N HA 0.227 4.968 4.740 0.001 0.000 0.207 663 N C -0.403 174.645 175.510 -0.770 0.000 1.130 663 N CA 0.098 52.980 53.050 -0.281 0.000 0.861 663 N CB 0.596 39.105 38.487 0.035 0.000 1.005 663 N HN 0.486 nan 8.380 nan 0.000 0.507 664 F N -1.703 117.691 119.950 -0.926 0.000 2.664 664 F HA 0.448 4.975 4.527 0.001 0.000 0.317 664 F C -0.344 175.087 175.800 -0.615 0.000 1.108 664 F CA -1.470 55.962 58.000 -0.946 0.000 0.957 664 F CB 0.579 39.354 39.000 -0.375 0.000 1.365 664 F HN -0.335 nan 8.300 nan 0.000 0.475 665 D N 1.455 121.854 120.400 -0.001 0.000 2.487 665 D HA 0.045 4.686 4.640 0.001 0.000 0.243 665 D C 0.181 176.598 176.300 0.194 0.000 1.154 665 D CA 0.384 54.501 54.000 0.194 0.000 0.876 665 D CB 1.126 42.089 40.800 0.272 0.000 1.161 665 D HN 0.697 nan 8.370 nan 0.000 0.478 666 K N 2.663 123.112 120.400 0.083 0.000 2.444 666 K HA -0.029 4.292 4.320 0.001 0.000 0.193 666 K C 1.531 178.164 176.600 0.055 0.000 1.024 666 K CA -0.113 56.206 56.287 0.055 0.000 1.077 666 K CB 0.375 32.867 32.500 -0.014 0.000 0.833 666 K HN 0.498 nan 8.250 nan 0.000 0.517 667 E N 0.466 120.656 120.200 -0.016 0.000 2.114 667 E HA -0.215 4.136 4.350 0.001 0.000 0.199 667 E C 0.552 176.924 176.600 -0.380 0.000 1.008 667 E CA 1.504 57.724 56.400 -0.300 0.000 0.810 667 E CB 0.017 29.353 29.700 -0.606 0.000 0.739 667 E HN 0.337 nan 8.360 nan 0.000 0.456 668 F N -0.394 119.627 119.950 0.119 0.000 2.695 668 F HA 0.212 4.739 4.527 0.001 0.000 0.303 668 F C 1.484 177.363 175.800 0.131 0.000 1.091 668 F CA -0.194 57.873 58.000 0.110 0.000 1.300 668 F CB 0.312 39.370 39.000 0.098 0.000 1.071 668 F HN -0.027 nan 8.300 nan 0.000 0.578 669 L N -0.140 121.239 121.223 0.259 0.000 2.291 669 L HA -0.107 4.234 4.340 0.001 0.000 0.214 669 L C 1.675 178.660 176.870 0.193 0.000 1.120 669 L CA 0.863 55.850 54.840 0.244 0.000 0.799 669 L CB -0.348 41.837 42.059 0.210 0.000 0.925 669 L HN 0.121 nan 8.230 nan 0.000 0.446 670 N N 0.038 118.828 118.700 0.149 0.000 2.268 670 N HA -0.005 4.736 4.740 0.001 0.000 0.204 670 N C -0.034 175.556 175.510 0.134 0.000 1.124 670 N CA 0.033 53.157 53.050 0.123 0.000 0.838 670 N CB 0.356 38.891 38.487 0.081 0.000 0.994 670 N HN 0.271 nan 8.380 nan 0.000 0.489 671 E N 0.591 120.897 120.200 0.177 0.000 2.301 671 E HA 0.115 4.465 4.350 0.001 0.000 0.275 671 E C -0.298 176.415 176.600 0.188 0.000 1.030 671 E CA -0.449 56.060 56.400 0.181 0.000 0.852 671 E CB 1.256 31.093 29.700 0.228 0.000 1.060 671 E HN 0.136 nan 8.360 nan 0.000 0.401 672 K N 3.077 123.570 120.400 0.154 0.000 2.472 672 K HA 0.042 4.362 4.320 0.001 0.000 0.280 672 K C -2.061 174.653 176.600 0.190 0.000 1.028 672 K CA -1.127 55.245 56.287 0.140 0.000 1.045 672 K CB -0.008 32.550 32.500 0.096 0.000 0.902 672 K HN 0.186 nan 8.250 nan 0.000 0.478 673 P HA 0.106 nan 4.420 nan 0.000 0.231 673 P C -0.799 176.502 177.300 0.003 0.000 1.756 673 P CA 0.106 63.362 63.100 0.261 0.000 0.990 673 P CB 0.113 31.918 31.700 0.174 0.000 1.973 674 R N 0.561 121.137 120.500 0.128 0.000 2.589 674 R HA 0.519 4.860 4.340 0.001 0.000 0.293 674 R C 0.483 176.836 176.300 0.088 0.000 0.963 674 R CA -0.971 55.126 56.100 -0.004 0.000 0.905 674 R CB 1.384 31.679 30.300 -0.008 0.000 1.144 674 R HN 0.178 nan 8.270 nan 0.000 0.459 678 A N 0.826 123.780 122.820 0.223 0.000 2.282 678 A HA 0.539 4.860 4.320 0.001 0.000 0.319 678 A C -0.685 176.960 177.584 0.102 0.000 1.121 678 A CA -0.506 51.602 52.037 0.117 0.000 0.836 678 A CB 0.752 19.794 19.000 0.070 0.000 1.146 678 A HN 0.677 nan 8.150 nan 0.000 0.494 679 D N 0.964 121.402 120.400 0.063 0.000 2.429 679 D HA 0.043 4.683 4.640 0.001 0.000 0.253 679 D C 1.334 177.656 176.300 0.038 0.000 1.294 679 D CA 0.042 54.068 54.000 0.043 0.000 1.063 679 D CB 0.102 40.922 40.800 0.033 0.000 1.096 679 D HN 0.434 nan 8.370 nan 0.000 0.516 680 R N 2.725 123.247 120.500 0.037 0.000 2.133 680 R HA -0.217 4.124 4.340 0.001 0.000 0.247 680 R C 1.790 178.104 176.300 0.025 0.000 1.151 680 R CA 1.431 57.550 56.100 0.033 0.000 0.971 680 R CB -0.618 29.696 30.300 0.023 0.000 0.866 680 R HN 0.501 nan 8.270 nan 0.000 0.447 681 A N 1.245 124.076 122.820 0.018 0.000 1.858 681 A HA -0.169 4.152 4.320 0.001 0.000 0.216 681 A C 2.195 179.791 177.584 0.019 0.000 1.190 681 A CA 1.231 53.277 52.037 0.016 0.000 0.617 681 A CB -0.582 18.424 19.000 0.011 0.000 0.827 681 A HN 0.230 nan 8.150 nan 0.000 0.443 682 L N -0.190 121.046 121.223 0.022 0.000 2.083 682 L HA -0.087 4.253 4.340 0.001 0.000 0.209 682 L C 2.198 179.086 176.870 0.030 0.000 1.083 682 L CA 1.667 56.521 54.840 0.024 0.000 0.752 682 L CB -0.527 41.548 42.059 0.026 0.000 0.899 682 L HN 0.424 nan 8.230 nan 0.000 0.433 683 I N -0.028 120.561 120.570 0.032 0.000 2.226 683 I HA -0.284 3.886 4.170 0.001 0.000 0.245 683 I C 1.618 177.755 176.117 0.034 0.000 1.100 683 I CA 1.163 62.484 61.300 0.035 0.000 1.374 683 I CB -0.390 37.630 38.000 0.033 0.000 1.057 683 I HN 0.362 nan 8.210 nan 0.000 0.413 684 N N -0.199 118.518 118.700 0.029 0.000 2.494 684 N HA -0.073 4.668 4.740 0.001 0.000 0.182 684 N C 1.733 177.257 175.510 0.023 0.000 1.076 684 N CA 1.225 54.291 53.050 0.026 0.000 0.908 684 N CB -0.083 38.418 38.487 0.023 0.000 0.967 684 N HN 0.408 nan 8.380 nan 0.000 0.449 685 S N -0.387 115.327 115.700 0.022 0.000 2.514 685 S HA 0.136 4.607 4.470 0.001 0.000 0.223 685 S C 0.932 175.543 174.600 0.018 0.000 1.046 685 S CA -0.496 57.715 58.200 0.018 0.000 0.914 685 S CB -0.108 63.101 63.200 0.015 0.000 0.807 685 S HN 0.274 nan 8.310 nan 0.000 0.497 686 M N 1.980 121.594 119.600 0.024 0.000 2.245 686 M HA 0.322 4.803 4.480 0.001 0.000 0.312 686 M C -0.160 176.152 176.300 0.020 0.000 1.070 686 M CA -0.094 55.220 55.300 0.023 0.000 1.162 686 M CB -0.305 32.318 32.600 0.039 0.000 1.448 686 M HN 0.017 nan 8.290 nan 0.000 0.446 687 D N 1.528 121.931 120.400 0.005 0.000 2.425 687 D HA 0.006 4.647 4.640 0.001 0.000 0.247 687 D C 0.676 176.982 176.300 0.010 0.000 1.147 687 D CA 0.129 54.127 54.000 -0.002 0.000 0.879 687 D CB 0.964 41.748 40.800 -0.026 0.000 1.179 687 D HN 0.635 nan 8.370 nan 0.000 0.456 688 Q N 2.804 122.619 119.800 0.025 0.000 2.398 688 Q HA 0.004 4.344 4.340 0.001 0.000 0.204 688 Q C 0.367 176.400 176.000 0.055 0.000 0.932 688 Q CA 0.400 56.236 55.803 0.055 0.000 0.916 688 Q CB 0.099 28.868 28.738 0.053 0.000 1.024 688 Q HN 0.517 nan 8.270 nan 0.000 0.504 689 N N 0.458 119.166 118.700 0.013 0.000 2.314 689 N HA 0.152 4.893 4.740 0.001 0.000 0.200 689 N C 1.260 176.735 175.510 -0.059 0.000 1.135 689 N CA 0.126 53.179 53.050 0.005 0.000 0.835 689 N CB 0.200 38.690 38.487 0.006 0.000 0.989 689 N HN 0.297 nan 8.380 nan 0.000 0.478 690 M N -0.857 118.644 119.600 -0.166 0.000 2.319 690 M HA 0.005 4.486 4.480 0.001 0.000 0.265 690 M C 0.116 176.084 176.300 -0.553 0.000 1.068 690 M CA 1.328 56.377 55.300 -0.418 0.000 1.118 690 M CB -0.100 32.087 32.600 -0.689 0.000 1.395 690 M HN 0.011 nan 8.290 nan 0.000 0.435 691 F N -0.155 119.781 119.950 -0.023 0.000 2.923 691 F HA 0.286 4.814 4.527 0.001 0.000 0.314 691 F C 0.435 176.272 175.800 0.062 0.000 1.196 691 F CA -0.783 57.198 58.000 -0.032 0.000 1.320 691 F CB 0.066 38.945 39.000 -0.201 0.000 0.953 691 F HN -0.202 nan 8.300 nan 0.000 0.505 692 R N 0.828 121.421 120.500 0.155 0.000 2.531 692 R HA 0.223 4.564 4.340 0.001 0.000 0.273 692 R C 0.752 177.153 176.300 0.168 0.000 1.070 692 R CA -0.222 55.971 56.100 0.155 0.000 1.112 692 R CB 0.118 30.474 30.300 0.093 0.000 1.049 692 R HN 0.297 nan 8.270 nan 0.000 0.508 693 N N 0.013 118.812 118.700 0.165 0.000 2.741 693 N HA -0.266 4.475 4.740 0.001 0.000 0.251 693 N C -0.132 175.500 175.510 0.202 0.000 1.112 693 N CA 0.808 53.952 53.050 0.156 0.000 0.750 693 N CB -1.425 37.131 38.487 0.115 0.000 1.119 693 N HN 0.448 nan 8.380 nan 0.000 0.561 697 M N 5.738 124.886 119.600 -0.752 0.000 2.142 697 M HA 0.410 4.890 4.480 0.001 0.000 0.299 697 M C -1.151 174.656 176.300 -0.821 0.000 0.960 697 M CA -0.425 54.554 55.300 -0.534 0.000 0.920 697 M CB 0.925 33.336 32.600 -0.314 0.000 1.541 697 M HN 0.524 nan 8.290 nan 0.000 0.429 698 N N 5.540 123.989 118.700 -0.418 0.000 2.411 698 N HA 0.144 4.884 4.740 0.001 0.000 0.261 698 N C -2.456 172.844 175.510 -0.350 0.000 1.248 698 N CA -0.839 52.026 53.050 -0.309 0.000 0.885 698 N CB 0.492 38.996 38.487 0.029 0.000 1.062 698 N HN 0.406 nan 8.380 nan 0.000 0.471 699 P HA 0.046 nan 4.420 nan 0.000 0.255 699 P C 0.465 177.617 177.300 -0.247 0.000 1.161 699 P CA 0.819 63.699 63.100 -0.366 0.000 0.768 699 P CB -0.301 31.127 31.700 -0.453 0.000 0.746 700 G N 0.000 108.688 108.800 -0.187 0.000 5.446 700 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 700 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 700 G CA 0.000 45.017 45.100 -0.139 0.000 0.502 700 G HN 0.000 nan 8.290 nan 0.000 0.925