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 1dpd_1_A DATA FIRST_RESID 395 DATA SEQUENCE IPPIPPVDFA KYGEIEEVPM TRLMQIGATN LHRSWLNVPH VTQFESADIT DATA SEQUENCE ELEAFRVAQK AVAEKAGVKL TVLPLLLKAC AYLLKELPDF NSSLAPSGQA DATA SEQUENCE LIRKKYVHIG FAVDTPDGLL VPVIRNVDQK SLLQLAAEAA ELAEKARSKK DATA SEQUENCE LGADAMQGAC FTIASLGHIG GTAFTPIVNA PEVAILGVSK ASMQPVWDGK DATA SEQUENCE AFQPRLMLPL SLSYDHRVIN GAAAARFTKR LGDLLADIRA ILL 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 I HA 0.000 nan 4.170 nan 0.000 0.288 395 I C 0.000 176.149 176.117 0.054 0.000 1.063 395 I CA 0.000 61.329 61.300 0.049 0.000 1.566 395 I CB 0.000 38.042 38.000 0.071 0.000 1.214 396 P HA 0.419 nan 4.420 nan 0.000 0.271 396 P C -2.382 174.949 177.300 0.052 0.000 1.226 396 P CA -0.459 62.668 63.100 0.044 0.000 0.765 396 P CB -0.106 31.617 31.700 0.038 0.000 0.835 397 P HA 0.213 nan 4.420 nan 0.000 0.276 397 P C -0.422 176.902 177.300 0.039 0.000 1.244 397 P CA -0.398 62.730 63.100 0.046 0.000 0.801 397 P CB 0.858 32.582 31.700 0.039 0.000 1.006 398 I N 2.125 122.718 120.570 0.038 0.000 2.471 398 I HA 0.141 4.311 4.170 0.001 0.000 0.286 398 I C -1.745 174.390 176.117 0.029 0.000 1.079 398 I CA -2.103 59.218 61.300 0.035 0.000 1.398 398 I CB -0.663 37.360 38.000 0.038 0.000 1.403 398 I HN 0.243 nan 8.210 nan 0.000 0.530 399 P HA 0.058 nan 4.420 nan 0.000 0.261 399 P C -2.197 175.099 177.300 -0.008 0.000 1.173 399 P CA -0.453 62.650 63.100 0.005 0.000 0.760 399 P CB -0.289 31.412 31.700 0.001 0.000 0.783 400 P HA 0.126 nan 4.420 nan 0.000 0.275 400 P C -0.962 176.235 177.300 -0.171 0.000 1.228 400 P CA 0.067 63.124 63.100 -0.071 0.000 0.786 400 P CB 0.809 32.478 31.700 -0.051 0.000 0.927 401 V N 2.110 121.786 119.914 -0.397 0.000 2.769 401 V HA 0.208 4.329 4.120 0.001 0.000 0.312 401 V C 0.260 175.930 176.094 -0.707 0.000 1.061 401 V CA -0.563 61.407 62.300 -0.551 0.000 0.931 401 V CB 2.046 33.432 31.823 -0.728 0.000 1.010 401 V HN 0.604 nan 8.190 nan 0.000 0.433 402 D N 2.481 122.646 120.400 -0.392 0.000 2.422 402 D HA 0.175 4.816 4.640 0.001 0.000 0.227 402 D C 0.409 176.579 176.300 -0.217 0.000 1.190 402 D CA -0.156 53.678 54.000 -0.277 0.000 0.905 402 D CB 0.607 41.307 40.800 -0.167 0.000 1.034 402 D HN 0.401 nan 8.370 nan 0.000 0.507 403 F N 2.134 122.143 119.950 0.098 0.000 2.365 403 F HA -0.023 4.505 4.527 0.001 0.000 0.300 403 F C 2.503 178.380 175.800 0.130 0.000 1.090 403 F CA 0.378 58.487 58.000 0.182 0.000 1.408 403 F CB -0.365 38.704 39.000 0.115 0.000 1.060 403 F HN 0.476 nan 8.300 nan 0.000 0.534 404 A N -0.278 122.634 122.820 0.153 0.000 2.235 404 A HA -0.064 4.257 4.320 0.001 0.000 0.208 404 A C 2.072 179.617 177.584 -0.064 0.000 1.172 404 A CA 0.525 52.600 52.037 0.064 0.000 0.786 404 A CB -0.618 18.402 19.000 0.033 0.000 0.804 404 A HN 0.305 nan 8.150 nan 0.000 0.479 405 K N -1.314 118.935 120.400 -0.252 0.000 2.365 405 K HA -0.079 4.242 4.320 0.001 0.000 0.199 405 K C 0.532 176.792 176.600 -0.566 0.000 1.045 405 K CA 1.142 57.133 56.287 -0.494 0.000 0.962 405 K CB -0.144 31.865 32.500 -0.817 0.000 0.759 405 K HN 0.691 nan 8.250 nan 0.000 0.469 406 Y N -0.403 119.926 120.300 0.049 0.000 2.458 406 Y HA 0.248 4.799 4.550 0.001 0.000 0.254 406 Y C 1.111 177.035 175.900 0.041 0.000 1.120 406 Y CA -0.037 58.093 58.100 0.049 0.000 1.282 406 Y CB 1.263 39.767 38.460 0.074 0.000 1.109 406 Y HN 0.068 nan 8.280 nan 0.000 0.526 407 G N -0.767 108.112 108.800 0.131 0.000 2.345 407 G HA2 0.020 3.981 3.960 0.001 0.000 0.285 407 G HA3 0.020 3.981 3.960 0.001 0.000 0.285 407 G C -1.593 173.351 174.900 0.073 0.000 1.297 407 G CA -1.077 44.077 45.100 0.089 0.000 0.875 407 G HN -0.212 nan 8.290 nan 0.000 0.506 408 E N 0.126 120.358 120.200 0.053 0.000 2.338 408 E HA 0.481 4.832 4.350 0.001 0.000 0.272 408 E C 0.025 176.654 176.600 0.049 0.000 1.029 408 E CA 0.026 56.451 56.400 0.041 0.000 0.872 408 E CB 1.111 30.826 29.700 0.026 0.000 1.015 408 E HN 0.605 nan 8.360 nan 0.000 0.417 409 I N -0.773 119.827 120.570 0.050 0.000 3.145 409 I HA 0.607 4.778 4.170 0.001 0.000 0.313 409 I C -0.550 175.586 176.117 0.031 0.000 1.122 409 I CA -0.888 60.441 61.300 0.048 0.000 0.987 409 I CB 2.366 40.421 38.000 0.092 0.000 1.236 409 I HN 0.318 nan 8.210 nan 0.000 0.453 410 E N 1.800 122.011 120.200 0.018 0.000 2.331 410 E HA 0.390 4.740 4.350 0.001 0.000 0.275 410 E C -1.663 174.942 176.600 0.009 0.000 0.895 410 E CA -0.616 55.791 56.400 0.011 0.000 0.753 410 E CB 2.369 32.070 29.700 0.002 0.000 1.216 410 E HN 0.745 nan 8.360 nan 0.000 0.434 411 E N 2.466 122.673 120.200 0.012 0.000 2.109 411 E HA 0.306 4.657 4.350 0.001 0.000 0.278 411 E C -0.562 176.039 176.600 0.002 0.000 0.954 411 E CA -0.730 55.676 56.400 0.010 0.000 0.779 411 E CB 1.808 31.519 29.700 0.019 0.000 1.093 411 E HN 0.364 nan 8.360 nan 0.000 0.401 412 V N 1.190 121.101 119.914 -0.006 0.000 2.630 412 V HA 0.711 4.832 4.120 0.001 0.000 0.305 412 V C -2.293 173.797 176.094 -0.007 0.000 1.046 412 V CA -1.919 60.377 62.300 -0.008 0.000 0.934 412 V CB 0.896 32.711 31.823 -0.014 0.000 1.003 412 V HN 0.486 nan 8.190 nan 0.000 0.451 413 P HA 0.646 nan 4.420 nan 0.000 0.285 413 P C -0.799 176.497 177.300 -0.007 0.000 1.269 413 P CA -0.838 62.260 63.100 -0.003 0.000 0.844 413 P CB 0.907 32.607 31.700 -0.000 0.000 1.094 414 M N 0.946 120.543 119.600 -0.006 0.000 2.216 414 M HA 0.229 4.710 4.480 0.001 0.000 0.356 414 M C 0.499 176.797 176.300 -0.005 0.000 1.205 414 M CA -0.293 55.002 55.300 -0.008 0.000 1.122 414 M CB 1.101 33.696 32.600 -0.008 0.000 1.571 414 M HN 0.496 nan 8.290 nan 0.000 0.464 415 T N 0.349 114.900 114.554 -0.006 0.000 2.856 415 T HA 0.270 4.621 4.350 0.001 0.000 0.306 415 T C 1.395 176.094 174.700 -0.001 0.000 1.062 415 T CA -0.048 62.050 62.100 -0.003 0.000 1.083 415 T CB 0.861 69.726 68.868 -0.004 0.000 0.984 415 T HN 0.852 nan 8.240 nan 0.000 0.542 416 R N 0.897 121.398 120.500 0.001 0.000 2.105 416 R HA 0.020 4.361 4.340 0.001 0.000 0.239 416 R C 2.461 178.763 176.300 0.003 0.000 1.135 416 R CA 1.876 57.977 56.100 0.003 0.000 0.967 416 R CB -1.737 28.565 30.300 0.004 0.000 0.861 416 R HN 0.826 nan 8.270 nan 0.000 0.442 417 L N -0.583 120.640 121.223 0.000 0.000 2.012 417 L HA -0.187 4.154 4.340 0.001 0.000 0.210 417 L C 2.909 179.779 176.870 -0.000 0.000 1.073 417 L CA 2.130 56.969 54.840 -0.000 0.000 0.748 417 L CB -0.238 41.819 42.059 -0.003 0.000 0.891 417 L HN 0.452 nan 8.230 nan 0.000 0.431 418 M N -1.169 118.429 119.600 -0.003 0.000 2.159 418 M HA -0.273 4.208 4.480 0.001 0.000 0.263 418 M C 2.220 178.518 176.300 -0.003 0.000 1.063 418 M CA 1.799 57.095 55.300 -0.006 0.000 1.110 418 M CB -0.128 32.465 32.600 -0.011 0.000 1.374 418 M HN 0.292 nan 8.290 nan 0.000 0.411 419 Q N -0.201 119.600 119.800 0.001 0.000 2.119 419 Q HA -0.137 4.203 4.340 0.001 0.000 0.201 419 Q C 1.979 177.988 176.000 0.014 0.000 0.972 419 Q CA 0.960 56.766 55.803 0.006 0.000 0.847 419 Q CB 0.001 28.744 28.738 0.008 0.000 0.903 419 Q HN 0.449 nan 8.270 nan 0.000 0.433 420 I N 0.561 121.139 120.570 0.013 0.000 2.142 420 I HA -0.163 4.008 4.170 0.001 0.000 0.240 420 I C 2.396 178.527 176.117 0.023 0.000 1.078 420 I CA 1.719 63.030 61.300 0.019 0.000 1.343 420 I CB -1.745 36.263 38.000 0.014 0.000 1.046 420 I HN 0.254 nan 8.210 nan 0.000 0.405 421 G N 0.729 109.539 108.800 0.016 0.000 2.476 421 G HA2 -0.262 3.699 3.960 0.001 0.000 0.218 421 G HA3 -0.262 3.699 3.960 0.001 0.000 0.218 421 G C 1.862 176.775 174.900 0.022 0.000 1.164 421 G CA 1.281 46.391 45.100 0.018 0.000 0.768 421 G HN 0.507 nan 8.290 nan 0.000 0.560 422 A N 0.083 122.911 122.820 0.013 0.000 1.908 422 A HA -0.051 4.270 4.320 0.001 0.000 0.218 422 A C 2.541 180.156 177.584 0.052 0.000 1.181 422 A CA 2.565 54.607 52.037 0.009 0.000 0.627 422 A CB -0.955 18.041 19.000 -0.007 0.000 0.818 422 A HN 0.321 nan 8.150 nan 0.000 0.445 423 T N 0.476 115.068 114.554 0.062 0.000 2.777 423 T HA -0.106 4.244 4.350 0.001 0.000 0.266 423 T C 1.850 176.612 174.700 0.103 0.000 1.040 423 T CA 1.316 63.472 62.100 0.093 0.000 1.141 423 T CB -0.365 68.541 68.868 0.064 0.000 0.868 423 T HN 0.502 nan 8.240 nan 0.000 0.444 424 N N 1.327 120.074 118.700 0.077 0.000 2.142 424 N HA 0.033 4.774 4.740 0.001 0.000 0.186 424 N C 1.920 177.495 175.510 0.109 0.000 1.023 424 N CA 0.858 53.956 53.050 0.079 0.000 0.852 424 N CB -0.411 38.111 38.487 0.059 0.000 0.998 424 N HN 0.346 nan 8.380 nan 0.000 0.424 425 L N 0.053 121.342 121.223 0.110 0.000 2.046 425 L HA -0.145 4.195 4.340 0.001 0.000 0.208 425 L C 2.410 179.419 176.870 0.231 0.000 1.077 425 L CA 1.115 56.035 54.840 0.133 0.000 0.747 425 L CB -0.593 41.501 42.059 0.059 0.000 0.896 425 L HN 0.343 nan 8.230 nan 0.000 0.432 426 H N -0.142 118.976 119.070 0.081 0.000 2.389 426 H HA -0.142 4.415 4.556 0.001 0.000 0.299 426 H C 2.562 177.993 175.328 0.171 0.000 1.081 426 H CA 0.988 57.111 56.048 0.126 0.000 1.345 426 H CB 0.337 30.142 29.762 0.073 0.000 1.393 426 H HN 0.144 nan 8.280 nan 0.000 0.520 427 R N 0.275 120.856 120.500 0.134 0.000 2.073 427 R HA -0.108 4.232 4.340 0.001 0.000 0.234 427 R C 2.400 178.755 176.300 0.092 0.000 1.134 427 R CA 1.490 57.618 56.100 0.048 0.000 0.952 427 R CB -0.111 30.220 30.300 0.052 0.000 0.850 427 R HN 0.248 nan 8.270 nan 0.000 0.433 428 S N 0.330 116.123 115.700 0.156 0.000 2.359 428 S HA -0.190 4.281 4.470 0.001 0.000 0.224 428 S C 1.369 176.145 174.600 0.294 0.000 1.035 428 S CA 1.263 59.578 58.200 0.193 0.000 1.018 428 S CB -0.520 62.818 63.200 0.231 0.000 0.876 428 S HN 0.540 nan 8.310 nan 0.000 0.448 429 W N 2.015 123.400 121.300 0.142 0.000 2.335 429 W HA -0.130 4.531 4.660 0.001 0.000 0.311 429 W C 1.449 178.026 176.519 0.096 0.000 1.213 429 W CA 1.164 58.585 57.345 0.126 0.000 1.274 429 W CB -0.327 29.200 29.460 0.113 0.000 1.148 429 W HN 0.276 nan 8.180 nan 0.000 0.498 430 L N 0.303 121.559 121.223 0.054 0.000 2.395 430 L HA -0.120 4.220 4.340 0.001 0.000 0.218 430 L C 1.580 178.392 176.870 -0.097 0.000 1.130 430 L CA 0.961 55.743 54.840 -0.096 0.000 0.826 430 L CB -0.676 41.328 42.059 -0.091 0.000 0.941 430 L HN -0.016 nan 8.230 nan 0.000 0.451 431 N N -1.545 117.127 118.700 -0.047 0.000 2.415 431 N HA 0.034 4.775 4.740 0.001 0.000 0.174 431 N C -0.129 175.334 175.510 -0.079 0.000 1.048 431 N CA 0.158 53.176 53.050 -0.054 0.000 0.895 431 N CB 0.869 39.340 38.487 -0.026 0.000 1.036 431 N HN -0.096 nan 8.380 nan 0.000 0.449 432 V N 3.109 122.971 119.914 -0.086 0.000 2.357 432 V HA 0.340 4.461 4.120 0.001 0.000 0.284 432 V C -2.352 173.627 176.094 -0.193 0.000 1.018 432 V CA -1.748 60.446 62.300 -0.177 0.000 0.841 432 V CB 1.549 33.202 31.823 -0.284 0.000 0.991 432 V HN 0.030 nan 8.190 nan 0.000 0.437 433 P HA 0.237 nan 4.420 nan 0.000 0.274 433 P C -0.698 176.509 177.300 -0.154 0.000 1.291 433 P CA -0.139 62.876 63.100 -0.141 0.000 0.815 433 P CB 0.137 31.775 31.700 -0.104 0.000 0.897 434 H N 1.112 120.038 119.070 -0.240 0.000 2.548 434 H HA 0.418 4.975 4.556 0.001 0.000 0.331 434 H C 0.309 175.434 175.328 -0.338 0.000 1.093 434 H CA -0.310 55.581 56.048 -0.260 0.000 1.367 434 H CB 0.925 30.580 29.762 -0.179 0.000 1.455 434 H HN 0.097 nan 8.280 nan 0.000 0.519 435 V N 2.847 122.452 119.914 -0.515 0.000 2.876 435 V HA 0.394 4.515 4.120 0.001 0.000 0.312 435 V C -0.147 175.554 176.094 -0.655 0.000 1.085 435 V CA -0.803 61.119 62.300 -0.630 0.000 0.945 435 V CB 2.455 33.685 31.823 -0.988 0.000 1.017 435 V HN 0.834 nan 8.190 nan 0.000 0.428 436 T N 3.160 117.458 114.554 -0.426 0.000 2.807 436 T HA 0.512 4.863 4.350 0.001 0.000 0.279 436 T C -0.749 173.636 174.700 -0.526 0.000 0.993 436 T CA -0.414 61.391 62.100 -0.492 0.000 0.970 436 T CB 1.537 70.039 68.868 -0.609 0.000 0.950 436 T HN 0.644 nan 8.240 nan 0.000 0.441 437 Q N 2.596 122.188 119.800 -0.347 0.000 2.307 437 Q HA 0.586 4.927 4.340 0.001 0.000 0.262 437 Q C -1.768 174.046 176.000 -0.309 0.000 0.961 437 Q CA -0.498 55.202 55.803 -0.172 0.000 0.882 437 Q CB 0.410 29.210 28.738 0.104 0.000 1.264 437 Q HN 0.516 nan 8.270 nan 0.000 0.446 438 F N 2.195 122.190 119.950 0.075 0.000 2.422 438 F HA 0.680 5.208 4.527 0.001 0.000 0.333 438 F C 0.330 176.170 175.800 0.067 0.000 1.095 438 F CA -0.684 57.352 58.000 0.060 0.000 1.038 438 F CB 1.825 40.853 39.000 0.046 0.000 1.156 438 F HN 0.563 nan 8.300 nan 0.000 0.483 439 E N 0.265 120.610 120.200 0.242 0.000 2.430 439 E HA 0.656 5.007 4.350 0.001 0.000 0.279 439 E C -1.711 174.972 176.600 0.138 0.000 1.003 439 E CA -0.699 55.797 56.400 0.160 0.000 0.801 439 E CB 2.128 31.901 29.700 0.122 0.000 1.313 439 E HN 0.411 nan 8.360 nan 0.000 0.459 440 S N 0.305 116.067 115.700 0.104 0.000 2.526 440 S HA 0.916 5.387 4.470 0.001 0.000 0.293 440 S C -1.227 173.415 174.600 0.071 0.000 1.092 440 S CA -0.379 57.875 58.200 0.090 0.000 0.980 440 S CB 1.640 64.887 63.200 0.079 0.000 1.048 440 S HN 0.655 nan 8.310 nan 0.000 0.483 441 A N 1.501 124.360 122.820 0.065 0.000 2.350 441 A HA 0.646 4.966 4.320 0.001 0.000 0.324 441 A C -0.881 176.730 177.584 0.044 0.000 1.118 441 A CA -0.656 51.409 52.037 0.047 0.000 0.783 441 A CB 0.767 19.791 19.000 0.039 0.000 1.236 441 A HN 0.674 nan 8.150 nan 0.000 0.457 442 D N 2.298 122.719 120.400 0.035 0.000 2.352 442 D HA 0.254 4.895 4.640 0.001 0.000 0.245 442 D C 0.571 176.888 176.300 0.028 0.000 1.224 442 D CA -0.080 53.941 54.000 0.035 0.000 0.879 442 D CB 0.309 41.127 40.800 0.030 0.000 1.057 442 D HN 0.466 nan 8.370 nan 0.000 0.491 443 I N 0.622 121.213 120.570 0.035 0.000 3.889 443 I HA 0.143 4.314 4.170 0.001 0.000 0.332 443 I C 1.199 177.339 176.117 0.038 0.000 1.493 443 I CA -0.539 60.782 61.300 0.035 0.000 1.158 443 I CB 0.253 38.279 38.000 0.044 0.000 1.117 443 I HN -0.022 nan 8.210 nan 0.000 0.411 444 T N 0.788 115.363 114.554 0.034 0.000 2.652 444 T HA -0.136 4.215 4.350 0.001 0.000 0.267 444 T C 1.720 176.444 174.700 0.040 0.000 1.039 444 T CA 1.816 63.938 62.100 0.035 0.000 1.153 444 T CB -0.139 68.747 68.868 0.030 0.000 0.863 444 T HN 0.415 nan 8.240 nan 0.000 0.428 445 E N 0.834 121.053 120.200 0.033 0.000 2.152 445 E HA 0.077 4.427 4.350 0.001 0.000 0.192 445 E C 2.290 178.933 176.600 0.072 0.000 0.983 445 E CA 0.309 56.733 56.400 0.040 0.000 0.818 445 E CB -0.477 29.230 29.700 0.011 0.000 0.758 445 E HN 0.392 nan 8.360 nan 0.000 0.467 446 L N 0.812 122.070 121.223 0.059 0.000 2.046 446 L HA -0.222 4.118 4.340 0.001 0.000 0.208 446 L C 2.470 179.432 176.870 0.154 0.000 1.077 446 L CA 1.499 56.399 54.840 0.099 0.000 0.747 446 L CB -0.155 41.940 42.059 0.061 0.000 0.896 446 L HN 0.099 nan 8.230 nan 0.000 0.432 447 E N 0.139 120.397 120.200 0.096 0.000 2.051 447 E HA -0.201 4.150 4.350 0.001 0.000 0.192 447 E C 2.045 178.687 176.600 0.070 0.000 0.991 447 E CA 1.646 58.091 56.400 0.075 0.000 0.799 447 E CB -0.165 29.567 29.700 0.053 0.000 0.748 447 E HN 0.429 nan 8.360 nan 0.000 0.449 448 A N 0.159 123.025 122.820 0.076 0.000 1.892 448 A HA -0.209 4.111 4.320 0.001 0.000 0.218 448 A C 2.270 179.910 177.584 0.093 0.000 1.188 448 A CA 1.777 53.855 52.037 0.069 0.000 0.631 448 A CB -1.161 17.882 19.000 0.072 0.000 0.822 448 A HN 0.487 nan 8.150 nan 0.000 0.447 449 F N 0.349 120.294 119.950 -0.008 0.000 2.095 449 F HA -0.173 4.355 4.527 0.001 0.000 0.298 449 F C 2.383 178.178 175.800 -0.009 0.000 1.104 449 F CA 2.046 60.040 58.000 -0.011 0.000 1.232 449 F CB -0.391 38.600 39.000 -0.015 0.000 0.987 449 F HN 0.127 nan 8.300 nan 0.000 0.475 450 R N -0.026 120.429 120.500 -0.076 0.000 2.112 450 R HA -0.203 4.137 4.340 0.001 0.000 0.242 450 R C 2.243 178.426 176.300 -0.195 0.000 1.137 450 R CA 2.173 58.178 56.100 -0.159 0.000 0.944 450 R CB -0.978 29.320 30.300 -0.003 0.000 0.857 450 R HN 0.310 nan 8.270 nan 0.000 0.435 451 V N 0.356 120.204 119.914 -0.110 0.000 2.358 451 V HA -0.204 3.917 4.120 0.001 0.000 0.246 451 V C 2.342 178.368 176.094 -0.112 0.000 1.047 451 V CA 1.842 64.092 62.300 -0.083 0.000 1.035 451 V CB -0.420 31.382 31.823 -0.035 0.000 0.658 451 V HN 0.485 nan 8.190 nan 0.000 0.452 452 A N -1.014 121.725 122.820 -0.136 0.000 1.930 452 A HA -0.180 4.141 4.320 0.001 0.000 0.217 452 A C 1.909 179.375 177.584 -0.198 0.000 1.175 452 A CA 1.135 53.092 52.037 -0.134 0.000 0.627 452 A CB -0.296 18.643 19.000 -0.101 0.000 0.815 452 A HN 0.526 nan 8.150 nan 0.000 0.443 453 Q N -0.484 119.110 119.800 -0.342 0.000 2.329 453 Q HA 0.074 4.415 4.340 0.001 0.000 0.208 453 Q C 1.856 177.737 176.000 -0.198 0.000 0.934 453 Q CA 0.898 56.510 55.803 -0.319 0.000 0.951 453 Q CB -0.667 27.756 28.738 -0.526 0.000 1.017 453 Q HN 0.788 nan 8.270 nan 0.000 0.490 454 K N 0.832 121.143 120.400 -0.148 0.000 2.103 454 K HA -0.049 4.271 4.320 0.001 0.000 0.207 454 K C 2.083 178.638 176.600 -0.075 0.000 1.048 454 K CA 1.457 57.686 56.287 -0.097 0.000 0.930 454 K CB -0.864 31.593 32.500 -0.072 0.000 0.716 454 K HN 0.340 nan 8.250 nan 0.000 0.444 455 A N 0.696 123.474 122.820 -0.071 0.000 1.865 455 A HA -0.038 4.283 4.320 0.001 0.000 0.217 455 A C 2.613 180.168 177.584 -0.049 0.000 1.191 455 A CA 2.047 54.053 52.037 -0.052 0.000 0.623 455 A CB -0.639 18.333 19.000 -0.047 0.000 0.826 455 A HN 0.357 nan 8.150 nan 0.000 0.444 456 V N -0.151 119.726 119.914 -0.061 0.000 2.295 456 V HA -0.225 3.896 4.120 0.001 0.000 0.246 456 V C 3.067 179.134 176.094 -0.046 0.000 1.049 456 V CA 1.963 64.233 62.300 -0.050 0.000 1.024 456 V CB -1.428 30.360 31.823 -0.058 0.000 0.648 456 V HN 0.629 nan 8.190 nan 0.000 0.447 457 A N 0.146 122.929 122.820 -0.061 0.000 1.883 457 A HA -0.252 4.069 4.320 0.001 0.000 0.217 457 A C 2.349 179.911 177.584 -0.036 0.000 1.186 457 A CA 2.574 54.582 52.037 -0.049 0.000 0.624 457 A CB -0.912 18.050 19.000 -0.062 0.000 0.822 457 A HN 0.629 nan 8.150 nan 0.000 0.444 458 E N -0.698 119.480 120.200 -0.036 0.000 2.110 458 E HA -0.154 4.197 4.350 0.001 0.000 0.193 458 E C 2.207 178.795 176.600 -0.021 0.000 0.988 458 E CA 2.541 58.925 56.400 -0.027 0.000 0.804 458 E CB -1.279 28.405 29.700 -0.026 0.000 0.745 458 E HN 0.889 nan 8.360 nan 0.000 0.458 459 K N 0.219 120.606 120.400 -0.022 0.000 2.097 459 K HA 0.380 4.701 4.320 0.001 0.000 0.206 459 K C 2.524 179.116 176.600 -0.013 0.000 1.049 459 K CA 1.608 57.885 56.287 -0.016 0.000 0.933 459 K CB -0.814 31.676 32.500 -0.016 0.000 0.717 459 K HN 0.849 nan 8.250 nan 0.000 0.442 460 A N -0.894 121.918 122.820 -0.014 0.000 2.208 460 A HA 0.439 4.759 4.320 0.001 0.000 0.209 460 A C 2.188 179.766 177.584 -0.009 0.000 1.161 460 A CA 1.210 53.241 52.037 -0.010 0.000 0.782 460 A CB -0.583 18.411 19.000 -0.010 0.000 0.816 460 A HN 1.602 nan 8.150 nan 0.000 0.477 461 G N -1.221 107.573 108.800 -0.011 0.000 2.184 461 G HA2 -0.195 3.766 3.960 0.001 0.000 0.264 461 G HA3 -0.195 3.766 3.960 0.001 0.000 0.264 461 G C 0.443 175.337 174.900 -0.010 0.000 0.975 461 G CA 0.762 45.857 45.100 -0.009 0.000 0.642 461 G HN 1.712 nan 8.290 nan 0.000 0.536 462 V N -3.787 116.119 119.914 -0.014 0.000 2.834 462 V HA 1.004 5.125 4.120 0.001 0.000 0.313 462 V C 0.218 176.299 176.094 -0.022 0.000 1.060 462 V CA -0.353 61.938 62.300 -0.015 0.000 0.989 462 V CB 1.460 33.274 31.823 -0.015 0.000 1.041 462 V HN 1.160 nan 8.190 nan 0.000 0.459 463 K N 2.660 123.046 120.400 -0.024 0.000 2.159 463 K HA 0.792 5.113 4.320 0.001 0.000 0.266 463 K C -0.895 175.685 176.600 -0.034 0.000 0.975 463 K CA -0.560 55.709 56.287 -0.029 0.000 0.865 463 K CB 1.442 33.926 32.500 -0.026 0.000 1.087 463 K HN 1.223 nan 8.250 nan 0.000 0.446 464 L N 2.935 124.135 121.223 -0.039 0.000 2.283 464 L HA 0.431 4.772 4.340 0.001 0.000 0.281 464 L C 0.539 177.392 176.870 -0.028 0.000 1.033 464 L CA 0.104 54.923 54.840 -0.036 0.000 0.848 464 L CB 0.913 42.939 42.059 -0.055 0.000 1.226 464 L HN 0.931 nan 8.230 nan 0.000 0.429 465 T N 0.509 115.049 114.554 -0.023 0.000 2.902 465 T HA 0.226 4.576 4.350 0.001 0.000 0.287 465 T C 0.999 175.704 174.700 0.008 0.000 1.048 465 T CA 0.023 62.117 62.100 -0.011 0.000 0.941 465 T CB 0.892 69.746 68.868 -0.024 0.000 1.432 465 T HN 0.206 nan 8.240 nan 0.000 0.586 466 V N 0.071 119.999 119.914 0.023 0.000 2.871 466 V HA 0.076 4.197 4.120 0.001 0.000 0.256 466 V C 2.237 178.349 176.094 0.030 0.000 1.082 466 V CA 0.912 63.237 62.300 0.041 0.000 1.105 466 V CB -0.960 30.898 31.823 0.058 0.000 0.713 466 V HN 0.753 nan 8.190 nan 0.000 0.473 467 L N 1.184 122.407 121.223 -0.000 0.000 1.989 467 L HA -0.057 4.284 4.340 0.001 0.000 0.211 467 L C 0.105 176.949 176.870 -0.042 0.000 1.071 467 L CA 2.360 57.180 54.840 -0.033 0.000 0.749 467 L CB -1.578 40.408 42.059 -0.122 0.000 0.890 467 L HN 0.348 nan 8.230 nan 0.000 0.431 468 P HA -0.185 nan 4.420 nan 0.000 0.218 468 P C 1.881 179.190 177.300 0.014 0.000 1.148 468 P CA 1.439 64.525 63.100 -0.022 0.000 0.822 468 P CB 0.042 31.731 31.700 -0.018 0.000 0.784 469 L N -1.485 119.756 121.223 0.031 0.000 2.056 469 L HA -0.131 4.209 4.340 0.001 0.000 0.207 469 L C 2.627 179.513 176.870 0.026 0.000 1.078 469 L CA 0.864 55.726 54.840 0.037 0.000 0.749 469 L CB -1.117 40.979 42.059 0.062 0.000 0.901 469 L HN -0.079 nan 8.230 nan 0.000 0.433 470 L N -0.406 120.841 121.223 0.040 0.000 2.017 470 L HA -0.183 4.158 4.340 0.001 0.000 0.208 470 L C 2.338 179.251 176.870 0.072 0.000 1.073 470 L CA 1.769 56.646 54.840 0.062 0.000 0.745 470 L CB -0.660 41.451 42.059 0.087 0.000 0.894 470 L HN 0.135 nan 8.230 nan 0.000 0.432 471 L N -1.139 120.123 121.223 0.065 0.000 2.046 471 L HA -0.227 4.114 4.340 0.001 0.000 0.208 471 L C 2.635 179.541 176.870 0.059 0.000 1.077 471 L CA 1.167 56.055 54.840 0.080 0.000 0.747 471 L CB -0.617 41.475 42.059 0.055 0.000 0.896 471 L HN 0.184 nan 8.230 nan 0.000 0.432 472 K N 0.055 120.477 120.400 0.037 0.000 2.057 472 K HA -0.144 4.177 4.320 0.001 0.000 0.207 472 K C 2.150 178.760 176.600 0.018 0.000 1.049 472 K CA 1.532 57.835 56.287 0.027 0.000 0.931 472 K CB -0.177 32.328 32.500 0.007 0.000 0.714 472 K HN 0.308 nan 8.250 nan 0.000 0.440 473 A N 0.625 123.440 122.820 -0.008 0.000 1.897 473 A HA -0.149 4.172 4.320 0.001 0.000 0.215 473 A C 2.568 180.130 177.584 -0.036 0.000 1.181 473 A CA 1.467 53.482 52.037 -0.036 0.000 0.620 473 A CB -0.838 18.122 19.000 -0.066 0.000 0.821 473 A HN 0.413 nan 8.150 nan 0.000 0.443 474 C N -0.795 118.484 119.300 -0.035 0.000 2.422 474 C HA 0.095 4.556 4.460 0.001 0.000 0.279 474 C C 3.257 178.177 174.990 -0.117 0.000 1.305 474 C CA 0.621 59.574 59.018 -0.110 0.000 1.757 474 C CB -1.351 26.358 27.740 -0.052 0.000 1.962 474 C HN 0.690 nan 8.230 nan 0.000 0.499 475 A N -0.576 122.230 122.820 -0.023 0.000 1.898 475 A HA -0.209 4.111 4.320 0.001 0.000 0.216 475 A C 1.980 179.567 177.584 0.005 0.000 1.181 475 A CA 1.632 53.665 52.037 -0.006 0.000 0.620 475 A CB -0.953 18.076 19.000 0.048 0.000 0.819 475 A HN 0.657 nan 8.150 nan 0.000 0.442 476 Y N 0.236 120.479 120.300 -0.095 0.000 2.181 476 Y HA -0.153 4.398 4.550 0.002 0.000 0.288 476 Y C 1.975 177.793 175.900 -0.135 0.000 1.146 476 Y CA 1.890 59.930 58.100 -0.100 0.000 1.164 476 Y CB -0.208 38.192 38.460 -0.101 0.000 0.982 476 Y HN 0.214 nan 8.280 nan 0.000 0.515 477 L N -0.951 120.222 121.223 -0.082 0.000 2.141 477 L HA -0.199 4.142 4.340 0.001 0.000 0.209 477 L C 2.086 178.837 176.870 -0.198 0.000 1.094 477 L CA 0.482 55.172 54.840 -0.250 0.000 0.763 477 L CB -0.417 41.339 42.059 -0.505 0.000 0.908 477 L HN 0.273 nan 8.230 nan 0.000 0.437 478 L N -0.232 120.902 121.223 -0.150 0.000 2.265 478 L HA -0.183 4.158 4.340 0.001 0.000 0.215 478 L C 2.386 179.204 176.870 -0.088 0.000 1.117 478 L CA 1.615 56.402 54.840 -0.088 0.000 0.782 478 L CB -0.710 41.260 42.059 -0.148 0.000 0.914 478 L HN 0.171 nan 8.230 nan 0.000 0.441 479 K N -0.966 119.344 120.400 -0.150 0.000 2.186 479 K HA -0.096 4.225 4.320 0.001 0.000 0.202 479 K C 1.843 178.331 176.600 -0.186 0.000 1.052 479 K CA 0.568 56.757 56.287 -0.164 0.000 0.965 479 K CB 0.233 32.610 32.500 -0.205 0.000 0.746 479 K HN 0.371 nan 8.250 nan 0.000 0.457 480 E N 0.816 120.866 120.200 -0.250 0.000 2.072 480 E HA -0.046 4.305 4.350 0.001 0.000 0.190 480 E C 0.224 176.772 176.600 -0.086 0.000 0.982 480 E CA 0.559 56.829 56.400 -0.217 0.000 0.803 480 E CB 0.344 29.869 29.700 -0.292 0.000 0.755 480 E HN 0.106 nan 8.360 nan 0.000 0.453 481 L N 2.376 123.587 121.223 -0.019 0.000 2.599 481 L HA 0.261 4.602 4.340 0.001 0.000 0.241 481 L C -1.846 175.130 176.870 0.177 0.000 1.207 481 L CA -1.314 53.599 54.840 0.121 0.000 0.987 481 L CB 1.173 43.365 42.059 0.221 0.000 1.318 481 L HN 0.035 nan 8.230 nan 0.000 0.458 482 P HA -0.176 nan 4.420 nan 0.000 0.221 482 P C 0.509 177.825 177.300 0.027 0.000 1.145 482 P CA 1.055 64.171 63.100 0.027 0.000 0.795 482 P CB 0.408 32.096 31.700 -0.021 0.000 0.775 483 D N -0.751 119.662 120.400 0.020 0.000 2.263 483 D HA -0.105 4.536 4.640 0.001 0.000 0.208 483 D C 1.568 177.755 176.300 -0.190 0.000 0.971 483 D CA 0.853 54.788 54.000 -0.108 0.000 0.867 483 D CB -0.778 39.898 40.800 -0.207 0.000 0.929 483 D HN 0.266 nan 8.370 nan 0.000 0.492 484 F N 0.178 120.090 119.950 -0.064 0.000 2.615 484 F HA 0.017 4.544 4.527 0.002 0.000 0.297 484 F C 1.465 177.239 175.800 -0.042 0.000 1.124 484 F CA 0.253 58.205 58.000 -0.079 0.000 1.451 484 F CB -0.011 38.908 39.000 -0.135 0.000 1.103 484 F HN -0.181 nan 8.300 nan 0.000 0.569 485 N N 0.458 119.209 118.700 0.085 0.000 2.714 485 N HA 0.087 4.828 4.740 0.001 0.000 0.298 485 N C -0.573 174.892 175.510 -0.075 0.000 1.298 485 N CA -0.087 52.956 53.050 -0.011 0.000 1.007 485 N CB -0.092 38.354 38.487 -0.068 0.000 1.318 485 N HN 0.131 nan 8.380 nan 0.000 0.516 486 S N -1.881 113.785 115.700 -0.057 0.000 2.705 486 S HA 0.787 5.258 4.470 0.001 0.000 0.280 486 S C -0.895 173.671 174.600 -0.057 0.000 1.174 486 S CA -0.651 57.501 58.200 -0.079 0.000 0.823 486 S CB 1.558 64.708 63.200 -0.083 0.000 1.162 486 S HN -0.027 nan 8.310 nan 0.000 0.487 487 S N 0.159 115.829 115.700 -0.050 0.000 2.564 487 S HA 0.607 5.078 4.470 0.001 0.000 0.274 487 S C -1.477 173.100 174.600 -0.038 0.000 1.124 487 S CA -0.662 57.517 58.200 -0.035 0.000 0.869 487 S CB 1.348 64.541 63.200 -0.012 0.000 1.105 487 S HN 0.793 nan 8.310 nan 0.000 0.472 488 L N 3.057 124.257 121.223 -0.039 0.000 2.361 488 L HA 0.540 4.881 4.340 0.001 0.000 0.278 488 L C 0.554 177.409 176.870 -0.025 0.000 1.113 488 L CA 0.101 54.918 54.840 -0.038 0.000 0.849 488 L CB -0.121 41.911 42.059 -0.044 0.000 1.155 488 L HN 0.856 nan 8.230 nan 0.000 0.452 489 A N 6.974 129.781 122.820 -0.023 0.000 2.531 489 A HA 0.279 4.600 4.320 0.001 0.000 0.236 489 A C -1.399 176.176 177.584 -0.014 0.000 1.062 489 A CA -0.612 51.416 52.037 -0.014 0.000 0.760 489 A CB -0.483 18.508 19.000 -0.015 0.000 0.995 489 A HN 0.809 nan 8.150 nan 0.000 0.501 490 P HA -0.152 nan 4.420 nan 0.000 0.219 490 P C 1.400 178.693 177.300 -0.013 0.000 1.146 490 P CA 1.749 64.843 63.100 -0.009 0.000 0.808 490 P CB -0.024 31.674 31.700 -0.004 0.000 0.779 491 S N -1.656 114.036 115.700 -0.012 0.000 2.584 491 S HA 0.050 4.521 4.470 0.001 0.000 0.240 491 S C 1.872 176.460 174.600 -0.020 0.000 0.975 491 S CA 0.741 58.932 58.200 -0.014 0.000 0.949 491 S CB -1.608 61.584 63.200 -0.013 0.000 0.761 491 S HN 0.329 nan 8.310 nan 0.000 0.536 492 G N -0.150 108.636 108.800 -0.023 0.000 2.196 492 G HA2 -0.304 3.657 3.960 0.001 0.000 0.268 492 G HA3 -0.304 3.657 3.960 0.001 0.000 0.268 492 G C 0.612 175.493 174.900 -0.031 0.000 0.975 492 G CA 0.868 45.951 45.100 -0.030 0.000 0.648 492 G HN 1.324 nan 8.290 nan 0.000 0.538 493 Q N -1.679 118.104 119.800 -0.027 0.000 2.112 493 Q HA 0.874 5.215 4.340 0.001 0.000 0.222 493 Q C 0.485 176.469 176.000 -0.027 0.000 0.798 493 Q CA 1.462 57.248 55.803 -0.028 0.000 1.060 493 Q CB 0.691 29.415 28.738 -0.024 0.000 1.184 493 Q HN 2.455 nan 8.270 nan 0.000 0.475 494 A N -0.041 122.762 122.820 -0.028 0.000 2.594 494 A HA 0.821 5.142 4.320 0.001 0.000 0.295 494 A C -1.719 175.846 177.584 -0.033 0.000 1.071 494 A CA -0.499 51.521 52.037 -0.028 0.000 0.685 494 A CB 1.337 20.325 19.000 -0.021 0.000 1.285 494 A HN 0.366 nan 8.150 nan 0.000 0.405 495 L N 1.276 122.477 121.223 -0.037 0.000 2.309 495 L HA 0.552 4.893 4.340 0.001 0.000 0.282 495 L C -0.360 176.488 176.870 -0.036 0.000 1.036 495 L CA 0.005 54.819 54.840 -0.044 0.000 0.806 495 L CB 1.463 43.488 42.059 -0.056 0.000 1.220 495 L HN 0.586 nan 8.230 nan 0.000 0.429 496 I N 3.377 123.927 120.570 -0.034 0.000 2.291 496 I HA 0.281 4.452 4.170 0.001 0.000 0.290 496 I C 0.271 176.358 176.117 -0.050 0.000 1.050 496 I CA -0.353 60.930 61.300 -0.028 0.000 1.245 496 I CB 0.428 38.422 38.000 -0.010 0.000 1.405 496 I HN 0.465 nan 8.210 nan 0.000 0.478 497 R N 5.986 126.453 120.500 -0.055 0.000 2.267 497 R HA 0.252 4.593 4.340 0.001 0.000 0.319 497 R C -0.393 175.837 176.300 -0.116 0.000 1.067 497 R CA -0.293 55.758 56.100 -0.083 0.000 0.936 497 R CB 0.615 30.876 30.300 -0.065 0.000 1.006 497 R HN 0.430 nan 8.270 nan 0.000 0.452 498 K N 2.846 123.113 120.400 -0.221 0.000 2.205 498 K HA 0.141 4.462 4.320 0.001 0.000 0.279 498 K C 0.333 176.723 176.600 -0.351 0.000 1.027 498 K CA -0.513 55.517 56.287 -0.429 0.000 0.932 498 K CB 1.108 33.097 32.500 -0.851 0.000 1.032 498 K HN 0.196 nan 8.250 nan 0.000 0.466 499 K N 2.404 122.691 120.400 -0.188 0.000 2.446 499 K HA 0.083 4.404 4.320 0.001 0.000 0.203 499 K C -0.426 176.176 176.600 0.003 0.000 1.027 499 K CA 0.127 56.379 56.287 -0.059 0.000 1.166 499 K CB -0.028 32.493 32.500 0.035 0.000 0.869 499 K HN 0.521 nan 8.250 nan 0.000 0.504 500 Y N -3.308 116.935 120.300 -0.096 0.000 2.602 500 Y HA 0.655 5.206 4.550 0.001 0.000 0.342 500 Y C -0.164 175.622 175.900 -0.189 0.000 1.029 500 Y CA -1.685 56.330 58.100 -0.141 0.000 1.080 500 Y CB 1.110 39.426 38.460 -0.241 0.000 1.284 500 Y HN -0.313 nan 8.280 nan 0.000 0.485 501 V N 2.461 122.390 119.914 0.026 0.000 2.340 501 V HA 0.334 4.455 4.120 0.001 0.000 0.277 501 V C -1.045 175.165 176.094 0.193 0.000 1.017 501 V CA -0.637 61.673 62.300 0.017 0.000 0.820 501 V CB -0.076 31.770 31.823 0.038 0.000 1.028 501 V HN 0.911 nan 8.190 nan 0.000 0.436 502 H N 4.595 123.815 119.070 0.252 0.000 2.469 502 H HA 0.719 5.276 4.556 0.001 0.000 0.342 502 H C -0.706 174.757 175.328 0.225 0.000 1.115 502 H CA -0.817 55.370 56.048 0.231 0.000 1.204 502 H CB 2.367 32.278 29.762 0.249 0.000 1.492 502 H HN 0.454 nan 8.280 nan 0.000 0.499 503 I N 1.881 122.657 120.570 0.344 0.000 2.545 503 I HA 0.366 4.537 4.170 0.001 0.000 0.292 503 I C 0.491 176.808 176.117 0.333 0.000 1.040 503 I CA -0.701 60.806 61.300 0.345 0.000 1.068 503 I CB 2.182 40.389 38.000 0.344 0.000 1.251 503 I HN 0.678 nan 8.210 nan 0.000 0.424 504 G N 4.563 113.535 108.800 0.287 0.000 2.462 504 G HA2 0.729 4.689 3.960 0.001 0.000 0.319 504 G HA3 0.729 4.689 3.960 0.001 0.000 0.319 504 G C -1.212 173.866 174.900 0.297 0.000 1.171 504 G CA -0.318 44.909 45.100 0.212 0.000 0.920 504 G HN 0.530 nan 8.290 nan 0.000 0.499 505 F N -0.847 119.161 119.950 0.096 0.000 2.591 505 F HA 0.784 5.312 4.527 0.001 0.000 0.309 505 F C -0.026 175.821 175.800 0.078 0.000 1.098 505 F CA -2.021 56.035 58.000 0.094 0.000 0.937 505 F CB 1.335 40.394 39.000 0.097 0.000 1.250 505 F HN 0.677 nan 8.300 nan 0.000 0.447 506 A N 2.507 125.419 122.820 0.153 0.000 2.409 506 A HA 0.630 4.951 4.320 0.001 0.000 0.267 506 A C -0.813 176.816 177.584 0.075 0.000 1.127 506 A CA -0.471 51.604 52.037 0.063 0.000 0.795 506 A CB 0.331 19.403 19.000 0.120 0.000 1.061 506 A HN 0.791 nan 8.150 nan 0.000 0.502 507 V N 4.101 124.004 119.914 -0.017 0.000 2.444 507 V HA 0.256 4.377 4.120 0.001 0.000 0.294 507 V C -0.723 175.381 176.094 0.018 0.000 1.022 507 V CA -0.775 61.537 62.300 0.020 0.000 0.850 507 V CB 1.769 33.568 31.823 -0.040 0.000 0.992 507 V HN 0.885 nan 8.190 nan 0.000 0.426 508 D N 3.506 123.933 120.400 0.045 0.000 2.317 508 D HA 0.422 5.063 4.640 0.001 0.000 0.234 508 D C 0.339 176.653 176.300 0.023 0.000 1.112 508 D CA 0.185 54.203 54.000 0.031 0.000 0.840 508 D CB 2.107 42.932 40.800 0.042 0.000 1.078 508 D HN 0.711 nan 8.370 nan 0.000 0.486 509 T N -0.398 114.161 114.554 0.009 0.000 2.938 509 T HA 0.484 4.834 4.350 0.001 0.000 0.285 509 T C -1.890 172.811 174.700 0.002 0.000 1.028 509 T CA -1.745 60.358 62.100 0.005 0.000 1.005 509 T CB 2.090 70.957 68.868 -0.002 0.000 1.157 509 T HN -0.105 nan 8.240 nan 0.000 0.550 510 P HA 0.080 nan 4.420 nan 0.000 0.217 510 P C 0.670 177.967 177.300 -0.005 0.000 1.151 510 P CA 0.770 63.868 63.100 -0.002 0.000 0.828 510 P CB 0.002 31.701 31.700 -0.001 0.000 0.788 511 D N -1.362 119.036 120.400 -0.005 0.000 2.312 511 D HA 0.194 4.835 4.640 0.001 0.000 0.211 511 D C 1.170 177.466 176.300 -0.007 0.000 0.964 511 D CA 1.237 55.234 54.000 -0.006 0.000 0.877 511 D CB -0.039 40.758 40.800 -0.005 0.000 0.924 511 D HN 0.177 nan 8.370 nan 0.000 0.515 512 G N -0.984 107.811 108.800 -0.007 0.000 2.357 512 G HA2 0.086 4.047 3.960 0.001 0.000 0.289 512 G HA3 0.086 4.047 3.960 0.001 0.000 0.289 512 G C -1.824 173.072 174.900 -0.007 0.000 1.302 512 G CA -0.886 44.210 45.100 -0.007 0.000 0.936 512 G HN 0.139 nan 8.290 nan 0.000 0.513 513 L N 0.449 121.669 121.223 -0.006 0.000 2.319 513 L HA 0.773 5.114 4.340 0.001 0.000 0.280 513 L C -0.094 176.765 176.870 -0.018 0.000 1.099 513 L CA -0.304 54.533 54.840 -0.006 0.000 0.828 513 L CB 0.445 42.507 42.059 0.003 0.000 1.150 513 L HN 0.512 nan 8.230 nan 0.000 0.442 514 L N 5.598 126.799 121.223 -0.037 0.000 2.346 514 L HA 0.560 4.901 4.340 0.001 0.000 0.274 514 L C -0.829 175.976 176.870 -0.109 0.000 1.007 514 L CA -0.977 53.825 54.840 -0.063 0.000 0.818 514 L CB 2.184 44.201 42.059 -0.071 0.000 1.284 514 L HN 0.279 nan 8.230 nan 0.000 0.424 515 V N 3.262 123.105 119.914 -0.117 0.000 2.260 515 V HA 0.226 4.347 4.120 0.001 0.000 0.263 515 V C -2.067 173.899 176.094 -0.214 0.000 1.036 515 V CA -1.390 60.808 62.300 -0.170 0.000 0.874 515 V CB 0.778 32.561 31.823 -0.066 0.000 1.116 515 V HN 0.582 nan 8.190 nan 0.000 0.454 516 P HA 0.113 nan 4.420 nan 0.000 0.268 516 P C -0.473 176.712 177.300 -0.192 0.000 1.208 516 P CA 0.255 63.182 63.100 -0.288 0.000 0.777 516 P CB 1.488 32.963 31.700 -0.374 0.000 0.875 517 V N 4.181 124.086 119.914 -0.014 0.000 2.448 517 V HA 0.324 4.445 4.120 0.001 0.000 0.295 517 V C 0.583 176.764 176.094 0.146 0.000 1.025 517 V CA -0.635 61.724 62.300 0.100 0.000 0.859 517 V CB 1.362 33.237 31.823 0.087 0.000 0.988 517 V HN 0.373 nan 8.190 nan 0.000 0.431 518 I N 5.773 126.481 120.570 0.230 0.000 2.331 518 I HA 0.452 4.622 4.170 0.001 0.000 0.292 518 I C 0.250 176.450 176.117 0.138 0.000 0.998 518 I CA -0.604 60.805 61.300 0.181 0.000 1.267 518 I CB 0.965 39.096 38.000 0.219 0.000 1.386 518 I HN 0.432 nan 8.210 nan 0.000 0.476 519 R N 5.659 126.173 120.500 0.024 0.000 2.357 519 R HA 0.255 4.596 4.340 0.001 0.000 0.296 519 R C 0.000 176.371 176.300 0.118 0.000 1.052 519 R CA -0.532 55.507 56.100 -0.101 0.000 0.988 519 R CB 0.459 30.547 30.300 -0.354 0.000 1.025 519 R HN 0.642 nan 8.270 nan 0.000 0.469 520 N N 0.846 119.766 118.700 0.366 0.000 2.708 520 N HA -0.152 4.588 4.740 0.001 0.000 0.255 520 N C 0.853 176.466 175.510 0.171 0.000 1.046 520 N CA 0.547 53.758 53.050 0.269 0.000 0.715 520 N CB -1.172 37.421 38.487 0.176 0.000 0.895 520 N HN 0.333 nan 8.380 nan 0.000 0.545 521 V N 0.642 120.664 119.914 0.180 0.000 2.407 521 V HA -0.268 3.853 4.120 0.001 0.000 0.248 521 V C 2.237 178.391 176.094 0.100 0.000 1.055 521 V CA 2.346 64.723 62.300 0.129 0.000 1.049 521 V CB -0.241 31.666 31.823 0.140 0.000 0.662 521 V HN 0.557 nan 8.190 nan 0.000 0.455 522 D N 0.035 120.495 120.400 0.099 0.000 2.315 522 D HA -0.270 4.370 4.640 0.001 0.000 0.211 522 D C 1.726 178.071 176.300 0.074 0.000 0.977 522 D CA 1.223 55.271 54.000 0.081 0.000 0.894 522 D CB -0.243 40.597 40.800 0.067 0.000 0.910 522 D HN 0.546 nan 8.370 nan 0.000 0.490 523 Q N -0.675 119.171 119.800 0.077 0.000 2.217 523 Q HA 0.201 4.542 4.340 0.001 0.000 0.217 523 Q C 0.038 176.070 176.000 0.054 0.000 0.844 523 Q CA -0.056 55.785 55.803 0.063 0.000 0.957 523 Q CB 0.894 29.672 28.738 0.066 0.000 1.127 523 Q HN 0.157 nan 8.270 nan 0.000 0.503 524 K N 0.202 120.636 120.400 0.056 0.000 2.238 524 K HA 0.437 4.758 4.320 0.001 0.000 0.239 524 K C -0.236 176.388 176.600 0.040 0.000 0.987 524 K CA -0.518 55.797 56.287 0.046 0.000 0.857 524 K CB 1.827 34.356 32.500 0.049 0.000 1.154 524 K HN -0.020 nan 8.250 nan 0.000 0.439 525 S N 0.359 116.079 115.700 0.034 0.000 2.707 525 S HA 0.269 4.739 4.470 0.001 0.000 0.276 525 S C 1.281 175.901 174.600 0.034 0.000 1.179 525 S CA -0.761 57.459 58.200 0.033 0.000 0.992 525 S CB 0.434 63.652 63.200 0.031 0.000 1.030 525 S HN 0.572 nan 8.310 nan 0.000 0.554 526 L N 0.099 121.348 121.223 0.043 0.000 2.046 526 L HA -0.059 4.281 4.340 0.001 0.000 0.208 526 L C 2.321 179.210 176.870 0.031 0.000 1.077 526 L CA 1.178 56.046 54.840 0.047 0.000 0.747 526 L CB -0.678 41.435 42.059 0.091 0.000 0.896 526 L HN 0.658 nan 8.230 nan 0.000 0.432 527 L N -1.011 120.229 121.223 0.028 0.000 2.217 527 L HA -0.143 4.198 4.340 0.001 0.000 0.211 527 L C 2.611 179.487 176.870 0.010 0.000 1.107 527 L CA 0.774 55.621 54.840 0.012 0.000 0.783 527 L CB -0.399 41.665 42.059 0.009 0.000 0.919 527 L HN 0.356 nan 8.230 nan 0.000 0.442 528 Q N 0.185 119.995 119.800 0.017 0.000 2.046 528 Q HA -0.171 4.170 4.340 0.001 0.000 0.200 528 Q C 2.362 178.371 176.000 0.015 0.000 0.975 528 Q CA 1.314 57.128 55.803 0.018 0.000 0.836 528 Q CB -0.139 28.613 28.738 0.024 0.000 0.896 528 Q HN 0.491 nan 8.270 nan 0.000 0.428 529 L N 0.239 121.470 121.223 0.013 0.000 2.083 529 L HA -0.158 4.183 4.340 0.001 0.000 0.209 529 L C 2.526 179.378 176.870 -0.029 0.000 1.083 529 L CA 0.859 55.699 54.840 -0.001 0.000 0.752 529 L CB -0.629 41.430 42.059 0.000 0.000 0.899 529 L HN 0.200 nan 8.230 nan 0.000 0.433 530 A N 0.254 123.060 122.820 -0.024 0.000 1.908 530 A HA -0.190 4.131 4.320 0.001 0.000 0.218 530 A C 2.561 180.128 177.584 -0.028 0.000 1.181 530 A CA 1.871 53.885 52.037 -0.037 0.000 0.627 530 A CB -0.709 18.276 19.000 -0.024 0.000 0.818 530 A HN 0.396 nan 8.150 nan 0.000 0.445 531 A N -0.618 122.197 122.820 -0.009 0.000 1.873 531 A HA -0.170 4.151 4.320 0.001 0.000 0.215 531 A C 2.054 179.647 177.584 0.015 0.000 1.186 531 A CA 1.777 53.816 52.037 0.002 0.000 0.616 531 A CB -0.562 18.443 19.000 0.008 0.000 0.823 531 A HN 0.635 nan 8.150 nan 0.000 0.442 532 E N -0.371 119.841 120.200 0.021 0.000 2.072 532 E HA -0.093 4.258 4.350 0.001 0.000 0.191 532 E C 2.203 178.850 176.600 0.078 0.000 0.985 532 E CA 0.883 57.312 56.400 0.049 0.000 0.801 532 E CB -0.225 29.506 29.700 0.051 0.000 0.750 532 E HN 0.544 nan 8.360 nan 0.000 0.452 533 A N 1.243 124.068 122.820 0.008 0.000 1.883 533 A HA -0.167 4.154 4.320 0.001 0.000 0.217 533 A C 2.392 180.025 177.584 0.082 0.000 1.186 533 A CA 1.933 53.931 52.037 -0.065 0.000 0.624 533 A CB -0.840 17.927 19.000 -0.387 0.000 0.822 533 A HN 0.397 nan 8.150 nan 0.000 0.444 534 A N -0.412 122.423 122.820 0.025 0.000 1.902 534 A HA -0.206 4.115 4.320 0.001 0.000 0.217 534 A C 2.081 179.710 177.584 0.074 0.000 1.181 534 A CA 1.878 53.941 52.037 0.044 0.000 0.623 534 A CB -0.559 18.448 19.000 0.011 0.000 0.818 534 A HN 0.707 nan 8.150 nan 0.000 0.443 535 E N -0.015 120.228 120.200 0.072 0.000 2.031 535 E HA -0.178 4.173 4.350 0.001 0.000 0.193 535 E C 1.994 178.648 176.600 0.090 0.000 0.994 535 E CA 1.274 57.714 56.400 0.067 0.000 0.800 535 E CB -0.264 29.470 29.700 0.055 0.000 0.752 535 E HN 0.604 nan 8.360 nan 0.000 0.447 536 L N 0.566 121.874 121.223 0.142 0.000 2.079 536 L HA -0.195 4.146 4.340 0.001 0.000 0.210 536 L C 2.737 179.678 176.870 0.119 0.000 1.081 536 L CA 1.141 56.065 54.840 0.139 0.000 0.752 536 L CB -0.493 41.700 42.059 0.225 0.000 0.896 536 L HN 0.248 nan 8.230 nan 0.000 0.433 537 A N 0.128 123.069 122.820 0.203 0.000 1.898 537 A HA -0.214 4.106 4.320 0.001 0.000 0.216 537 A C 2.431 180.058 177.584 0.072 0.000 1.181 537 A CA 1.967 54.094 52.037 0.150 0.000 0.620 537 A CB -0.814 18.312 19.000 0.210 0.000 0.819 537 A HN 0.432 nan 8.150 nan 0.000 0.442 538 E N 0.513 120.751 120.200 0.063 0.000 2.051 538 E HA -0.243 4.108 4.350 0.001 0.000 0.192 538 E C 1.986 178.602 176.600 0.026 0.000 0.991 538 E CA 1.827 58.249 56.400 0.037 0.000 0.799 538 E CB -0.718 29.001 29.700 0.031 0.000 0.748 538 E HN 0.762 nan 8.360 nan 0.000 0.449 539 K N -0.097 120.320 120.400 0.028 0.000 2.103 539 K HA 0.018 4.339 4.320 0.001 0.000 0.207 539 K C 2.568 179.171 176.600 0.005 0.000 1.048 539 K CA 1.093 57.389 56.287 0.015 0.000 0.930 539 K CB -0.220 32.289 32.500 0.015 0.000 0.716 539 K HN 0.379 nan 8.250 nan 0.000 0.444 540 A N 1.461 124.280 122.820 -0.001 0.000 1.877 540 A HA -0.166 4.155 4.320 0.001 0.000 0.216 540 A C 2.039 179.618 177.584 -0.008 0.000 1.186 540 A CA 1.352 53.378 52.037 -0.018 0.000 0.620 540 A CB -0.359 18.616 19.000 -0.042 0.000 0.822 540 A HN 0.188 nan 8.150 nan 0.000 0.443 541 R N -0.116 120.386 120.500 0.003 0.000 2.115 541 R HA -0.012 4.329 4.340 0.001 0.000 0.230 541 R C 1.218 177.520 176.300 0.003 0.000 1.111 541 R CA 1.340 57.443 56.100 0.005 0.000 0.976 541 R CB -0.167 30.139 30.300 0.011 0.000 0.870 541 R HN 0.430 nan 8.270 nan 0.000 0.445 542 S N 0.715 116.417 115.700 0.005 0.000 2.679 542 S HA 0.113 4.583 4.470 0.001 0.000 0.233 542 S C -0.041 174.560 174.600 0.002 0.000 0.951 542 S CA -0.131 58.072 58.200 0.004 0.000 0.973 542 S CB 0.321 63.525 63.200 0.006 0.000 0.778 542 S HN 0.163 nan 8.310 nan 0.000 0.477 543 K N 0.077 120.476 120.400 -0.001 0.000 3.013 543 K HA -0.251 4.070 4.320 0.001 0.000 0.275 543 K C 0.956 177.554 176.600 -0.002 0.000 1.086 543 K CA 1.452 57.737 56.287 -0.003 0.000 0.814 543 K CB -2.272 30.227 32.500 -0.002 0.000 1.212 543 K HN 0.493 nan 8.250 nan 0.000 0.468 544 K N 0.296 120.696 120.400 -0.001 0.000 2.410 544 K HA 0.294 4.614 4.320 0.001 0.000 0.200 544 K C 0.218 176.818 176.600 -0.001 0.000 1.023 544 K CA 0.369 56.656 56.287 0.000 0.000 1.149 544 K CB 0.252 32.754 32.500 0.004 0.000 0.859 544 K HN 0.205 nan 8.250 nan 0.000 0.514 545 L N 2.046 123.265 121.223 -0.006 0.000 2.315 545 L HA 0.491 4.832 4.340 0.001 0.000 0.283 545 L C 0.763 177.627 176.870 -0.009 0.000 1.089 545 L CA -0.427 54.407 54.840 -0.010 0.000 0.833 545 L CB 0.849 42.895 42.059 -0.022 0.000 1.170 545 L HN 0.269 nan 8.230 nan 0.000 0.442 546 G N 3.604 112.400 108.800 -0.007 0.000 2.403 546 G HA2 0.377 4.338 3.960 0.001 0.000 0.259 546 G HA3 0.377 4.338 3.960 0.001 0.000 0.259 546 G C 0.946 175.842 174.900 -0.008 0.000 1.244 546 G CA -0.014 45.082 45.100 -0.006 0.000 0.849 546 G HN 1.079 nan 8.290 nan 0.000 0.532 547 A N 2.107 124.923 122.820 -0.006 0.000 2.148 547 A HA -0.186 4.134 4.320 0.001 0.000 0.222 547 A C 1.956 179.538 177.584 -0.003 0.000 1.161 547 A CA 2.259 54.294 52.037 -0.004 0.000 0.662 547 A CB -0.399 18.601 19.000 -0.000 0.000 0.799 547 A HN 0.758 nan 8.150 nan 0.000 0.466 548 D N 0.246 120.643 120.400 -0.005 0.000 2.092 548 D HA -0.078 4.563 4.640 0.001 0.000 0.193 548 D C 1.787 178.082 176.300 -0.009 0.000 0.994 548 D CA 1.803 55.799 54.000 -0.007 0.000 0.828 548 D CB -0.292 40.502 40.800 -0.010 0.000 0.963 548 D HN 0.348 nan 8.370 nan 0.000 0.450 549 A N -0.800 122.013 122.820 -0.011 0.000 2.239 549 A HA 0.096 4.417 4.320 0.001 0.000 0.209 549 A C 1.775 179.351 177.584 -0.014 0.000 1.171 549 A CA 0.407 52.437 52.037 -0.013 0.000 0.768 549 A CB -0.578 18.416 19.000 -0.010 0.000 0.790 549 A HN 0.349 nan 8.150 nan 0.000 0.478 550 M N -0.457 119.137 119.600 -0.010 0.000 2.560 550 M HA 0.214 4.695 4.480 0.001 0.000 0.297 550 M C 0.064 176.375 176.300 0.018 0.000 1.201 550 M CA 0.398 55.693 55.300 -0.008 0.000 0.973 550 M CB 0.375 32.967 32.600 -0.013 0.000 1.401 550 M HN 0.352 nan 8.290 nan 0.000 0.497 551 Q N -1.212 118.606 119.800 0.029 0.000 2.433 551 Q HA 0.604 4.945 4.340 0.001 0.000 0.279 551 Q C 0.435 176.494 176.000 0.099 0.000 1.105 551 Q CA -0.323 55.513 55.803 0.054 0.000 0.815 551 Q CB 2.078 30.839 28.738 0.037 0.000 1.403 551 Q HN 0.381 nan 8.270 nan 0.000 0.435 552 G N 0.541 109.423 108.800 0.136 0.000 2.295 552 G HA2 -0.224 3.737 3.960 0.001 0.000 0.287 552 G HA3 -0.224 3.737 3.960 0.001 0.000 0.287 552 G C 0.027 175.138 174.900 0.351 0.000 1.055 552 G CA 0.314 45.552 45.100 0.231 0.000 0.922 552 G HN 0.713 nan 8.290 nan 0.000 0.503 553 A N -1.492 121.482 122.820 0.257 0.000 2.351 553 A HA 0.609 4.930 4.320 0.001 0.000 0.257 553 A C 1.438 179.162 177.584 0.233 0.000 1.087 553 A CA 0.362 52.562 52.037 0.271 0.000 0.798 553 A CB 0.706 19.824 19.000 0.198 0.000 1.033 553 A HN 1.035 nan 8.150 nan 0.000 0.488 554 C N -0.522 118.913 119.300 0.224 0.000 3.019 554 C HA 0.510 4.970 4.460 0.001 0.000 0.295 554 C C 0.155 175.313 174.990 0.281 0.000 1.256 554 C CA -0.049 59.062 59.018 0.154 0.000 1.706 554 C CB -1.647 26.119 27.740 0.043 0.000 2.153 554 C HN 0.703 nan 8.230 nan 0.000 0.618 555 F N -0.004 120.003 119.950 0.094 0.000 2.719 555 F HA 0.526 5.054 4.527 0.001 0.000 0.309 555 F C -1.175 174.699 175.800 0.123 0.000 1.138 555 F CA -0.129 57.930 58.000 0.099 0.000 0.943 555 F CB 1.133 40.199 39.000 0.111 0.000 1.304 555 F HN -0.195 nan 8.300 nan 0.000 0.445 556 T N 4.836 119.201 114.554 -0.315 0.000 2.886 556 T HA 0.623 4.974 4.350 0.001 0.000 0.292 556 T C -0.830 173.766 174.700 -0.173 0.000 1.012 556 T CA -0.457 61.582 62.100 -0.100 0.000 0.982 556 T CB 1.590 70.413 68.868 -0.074 0.000 1.018 556 T HN 0.435 nan 8.240 nan 0.000 0.451 557 I N 2.278 122.912 120.570 0.108 0.000 2.377 557 I HA 0.643 4.814 4.170 0.001 0.000 0.293 557 I C 0.015 176.247 176.117 0.192 0.000 0.987 557 I CA -0.955 60.440 61.300 0.158 0.000 1.185 557 I CB 1.505 39.662 38.000 0.261 0.000 1.341 557 I HN 0.699 nan 8.210 nan 0.000 0.455 558 A N 4.603 127.543 122.820 0.199 0.000 2.323 558 A HA 0.545 4.866 4.320 0.001 0.000 0.305 558 A C -0.451 177.341 177.584 0.345 0.000 1.275 558 A CA -0.397 51.806 52.037 0.276 0.000 0.804 558 A CB 1.189 20.385 19.000 0.327 0.000 1.152 558 A HN 0.577 nan 8.150 nan 0.000 0.487 559 S N 2.471 118.349 115.700 0.296 0.000 2.433 559 S HA 0.593 5.064 4.470 0.001 0.000 0.310 559 S C 0.250 174.992 174.600 0.238 0.000 1.097 559 S CA -0.516 57.852 58.200 0.280 0.000 1.103 559 S CB 0.158 63.508 63.200 0.251 0.000 0.992 559 S HN 0.618 nan 8.310 nan 0.000 0.469 560 L N 4.562 125.831 121.223 0.076 0.000 3.016 560 L HA 0.341 4.682 4.340 0.001 0.000 0.267 560 L C 2.231 178.945 176.870 -0.259 0.000 1.182 560 L CA -0.123 54.578 54.840 -0.233 0.000 0.997 560 L CB -0.065 41.755 42.059 -0.399 0.000 1.354 560 L HN 0.830 nan 8.230 nan 0.000 0.569 561 G N 0.629 109.422 108.800 -0.010 0.000 2.485 561 G HA2 -0.320 3.641 3.960 0.001 0.000 0.221 561 G HA3 -0.320 3.641 3.960 0.001 0.000 0.221 561 G C 1.209 176.109 174.900 0.000 0.000 1.115 561 G CA 1.357 46.472 45.100 0.025 0.000 0.751 561 G HN 0.729 nan 8.290 nan 0.000 0.567 562 H N -1.265 117.817 119.070 0.021 0.000 2.559 562 H HA 0.373 4.930 4.556 0.001 0.000 0.273 562 H C 1.914 177.241 175.328 -0.002 0.000 1.000 562 H CA 0.637 56.693 56.048 0.012 0.000 1.195 562 H CB -0.073 29.698 29.762 0.016 0.000 1.368 562 H HN 0.444 nan 8.280 nan 0.000 0.592 563 I N -0.875 119.480 120.570 -0.359 0.000 3.570 563 I HA 0.437 4.608 4.170 0.001 0.000 0.270 563 I C 1.090 177.118 176.117 -0.149 0.000 1.162 563 I CA 0.476 61.633 61.300 -0.237 0.000 1.413 563 I CB 1.017 38.821 38.000 -0.327 0.000 1.437 563 I HN 0.484 nan 8.210 nan 0.000 0.457 564 G N -0.353 108.354 108.800 -0.155 0.000 2.324 564 G HA2 0.450 4.411 3.960 0.001 0.000 0.293 564 G HA3 0.450 4.411 3.960 0.001 0.000 0.293 564 G C -0.800 174.049 174.900 -0.086 0.000 1.297 564 G CA -0.045 45.000 45.100 -0.091 0.000 0.853 564 G HN 0.694 nan 8.290 nan 0.000 0.535 565 G N -2.407 106.364 108.800 -0.048 0.000 2.675 565 G HA2 0.336 4.296 3.960 0.001 0.000 0.686 565 G HA3 0.336 4.296 3.960 0.001 0.000 0.686 565 G C 0.410 175.322 174.900 0.020 0.000 1.215 565 G CA 0.602 45.687 45.100 -0.024 0.000 0.777 565 G HN 1.527 nan 8.290 nan 0.000 0.638 566 T N 0.364 114.939 114.554 0.034 0.000 3.040 566 T HA 0.646 4.997 4.350 0.001 0.000 0.252 566 T C 0.970 175.724 174.700 0.092 0.000 1.064 566 T CA 2.276 64.400 62.100 0.041 0.000 1.110 566 T CB -0.228 68.639 68.868 -0.001 0.000 0.921 566 T HN 2.210 nan 8.240 nan 0.000 0.480 567 A N 0.817 123.737 122.820 0.167 0.000 2.517 567 A HA 0.530 4.850 4.320 0.001 0.000 0.296 567 A C -2.013 175.830 177.584 0.430 0.000 0.983 567 A CA -1.081 51.129 52.037 0.288 0.000 0.634 567 A CB 0.172 19.229 19.000 0.095 0.000 1.341 567 A HN 0.305 nan 8.150 nan 0.000 0.438 568 F N -1.775 118.307 119.950 0.219 0.000 2.789 568 F HA 0.855 5.382 4.527 0.001 0.000 0.319 568 F C 0.005 175.957 175.800 0.254 0.000 1.168 568 F CA -0.479 57.631 58.000 0.183 0.000 0.934 568 F CB 1.218 40.272 39.000 0.090 0.000 1.375 568 F HN 0.912 nan 8.300 nan 0.000 0.480 569 T N 0.479 115.140 114.554 0.179 0.000 3.253 569 T HA 0.528 4.879 4.350 0.001 0.000 0.391 569 T C -2.636 172.032 174.700 -0.053 0.000 1.527 569 T CA -1.538 60.567 62.100 0.008 0.000 1.268 569 T CB 0.101 69.042 68.868 0.122 0.000 1.126 569 T HN 0.603 nan 8.240 nan 0.000 0.620 570 P HA 0.363 nan 4.420 nan 0.000 0.272 570 P C -0.311 177.013 177.300 0.039 0.000 1.240 570 P CA -0.625 62.443 63.100 -0.053 0.000 0.791 570 P CB 1.130 32.723 31.700 -0.177 0.000 0.978 571 I N 0.925 121.553 120.570 0.097 0.000 2.336 571 I HA 0.113 4.284 4.170 0.001 0.000 0.292 571 I C 0.393 176.648 176.117 0.229 0.000 0.991 571 I CA -1.165 60.251 61.300 0.193 0.000 1.227 571 I CB 1.566 39.646 38.000 0.134 0.000 1.366 571 I HN 0.036 nan 8.210 nan 0.000 0.466 572 V N 6.877 126.994 119.914 0.339 0.000 2.644 572 V HA -0.118 4.002 4.120 0.001 0.000 0.305 572 V C 0.624 176.780 176.094 0.103 0.000 1.053 572 V CA 0.147 62.508 62.300 0.100 0.000 1.186 572 V CB -0.225 31.547 31.823 -0.085 0.000 0.895 572 V HN 0.641 nan 8.190 nan 0.000 0.490 573 N N 4.467 123.194 118.700 0.045 0.000 2.807 573 N HA 0.309 5.050 4.740 0.001 0.000 0.259 573 N C 0.277 175.809 175.510 0.038 0.000 1.149 573 N CA -0.015 53.065 53.050 0.051 0.000 1.042 573 N CB 1.051 39.561 38.487 0.037 0.000 1.367 573 N HN 0.843 nan 8.380 nan 0.000 0.516 574 A N 2.897 125.742 122.820 0.041 0.000 2.540 574 A HA 0.149 4.469 4.320 0.001 0.000 0.239 574 A C -0.791 176.811 177.584 0.030 0.000 1.061 574 A CA -0.597 51.453 52.037 0.021 0.000 0.758 574 A CB 0.130 19.142 19.000 0.019 0.000 0.991 574 A HN 0.413 nan 8.150 nan 0.000 0.502 575 P HA 0.116 nan 4.420 nan 0.000 0.261 575 P C -0.029 177.279 177.300 0.013 0.000 1.352 575 P CA 0.063 63.172 63.100 0.015 0.000 0.891 575 P CB 0.225 31.936 31.700 0.020 0.000 1.383 576 E N -0.446 119.768 120.200 0.023 0.000 2.410 576 E HA 0.119 4.470 4.350 0.001 0.000 0.255 576 E C 0.519 177.118 176.600 -0.002 0.000 1.194 576 E CA -0.381 56.036 56.400 0.029 0.000 0.955 576 E CB 1.179 30.904 29.700 0.041 0.000 0.988 576 E HN -0.215 nan 8.360 nan 0.000 0.461 577 V N 0.087 120.006 119.914 0.009 0.000 3.528 577 V HA 0.354 4.474 4.120 0.001 0.000 0.294 577 V C -0.410 175.681 176.094 -0.006 0.000 1.404 577 V CA 0.748 63.030 62.300 -0.030 0.000 1.065 577 V CB 0.411 32.196 31.823 -0.063 0.000 0.904 577 V HN 0.664 nan 8.190 nan 0.000 0.435 578 A N -0.024 122.811 122.820 0.025 0.000 2.610 578 A HA 0.815 5.136 4.320 0.001 0.000 0.291 578 A C -1.669 175.746 177.584 -0.281 0.000 1.086 578 A CA -0.381 51.654 52.037 -0.003 0.000 0.677 578 A CB 1.919 21.055 19.000 0.227 0.000 1.278 578 A HN 0.177 nan 8.150 nan 0.000 0.414 579 I N 0.587 120.946 120.570 -0.353 0.000 2.692 579 I HA 0.521 4.691 4.170 0.001 0.000 0.293 579 I C -1.885 174.016 176.117 -0.360 0.000 1.200 579 I CA -0.832 60.178 61.300 -0.483 0.000 1.036 579 I CB 1.554 39.425 38.000 -0.213 0.000 1.258 579 I HN 0.700 nan 8.210 nan 0.000 0.421 580 L N 7.118 128.148 121.223 -0.321 0.000 2.287 580 L HA 0.639 4.980 4.340 0.001 0.000 0.287 580 L C 0.087 176.933 176.870 -0.041 0.000 1.022 580 L CA -0.305 54.502 54.840 -0.054 0.000 0.814 580 L CB 1.264 43.431 42.059 0.181 0.000 1.217 580 L HN 0.830 nan 8.230 nan 0.000 0.420 581 G N 4.089 112.797 108.800 -0.153 0.000 2.367 581 G HA2 0.542 4.503 3.960 0.001 0.000 0.314 581 G HA3 0.542 4.503 3.960 0.001 0.000 0.314 581 G C -1.036 173.936 174.900 0.120 0.000 1.130 581 G CA -0.290 44.705 45.100 -0.175 0.000 0.864 581 G HN 0.400 nan 8.290 nan 0.000 0.486 582 V N 1.312 121.442 119.914 0.360 0.000 2.588 582 V HA 0.576 4.697 4.120 0.001 0.000 0.304 582 V C 0.018 176.312 176.094 0.332 0.000 1.042 582 V CA -0.610 61.861 62.300 0.286 0.000 0.877 582 V CB 1.449 33.402 31.823 0.217 0.000 0.996 582 V HN 0.834 nan 8.190 nan 0.000 0.425 583 S N 2.247 118.103 115.700 0.259 0.000 2.694 583 S HA 0.515 4.986 4.470 0.001 0.000 0.286 583 S C -0.250 174.412 174.600 0.104 0.000 1.080 583 S CA -0.807 57.500 58.200 0.178 0.000 0.953 583 S CB 1.030 64.351 63.200 0.202 0.000 1.313 583 S HN 0.685 nan 8.310 nan 0.000 0.555 584 K N 1.042 121.478 120.400 0.060 0.000 2.249 584 K HA 0.516 4.837 4.320 0.001 0.000 0.280 584 K C -0.422 176.209 176.600 0.052 0.000 1.033 584 K CA -0.329 55.984 56.287 0.043 0.000 0.946 584 K CB 0.662 33.171 32.500 0.014 0.000 1.005 584 K HN 0.634 nan 8.250 nan 0.000 0.469 585 A N 2.683 125.534 122.820 0.052 0.000 2.340 585 A HA 0.398 4.719 4.320 0.001 0.000 0.268 585 A C -0.728 176.878 177.584 0.037 0.000 1.100 585 A CA -0.264 51.803 52.037 0.050 0.000 0.803 585 A CB 0.564 19.595 19.000 0.051 0.000 1.043 585 A HN 0.704 nan 8.150 nan 0.000 0.488 586 S N 0.710 116.430 115.700 0.034 0.000 2.569 586 S HA 0.563 5.034 4.470 0.001 0.000 0.280 586 S C -0.548 174.068 174.600 0.027 0.000 1.111 586 S CA -0.639 57.576 58.200 0.025 0.000 0.887 586 S CB 1.422 64.632 63.200 0.018 0.000 1.095 586 S HN 0.733 nan 8.310 nan 0.000 0.476 587 M N 3.005 122.618 119.600 0.022 0.000 2.200 587 M HA 0.327 4.808 4.480 0.001 0.000 0.355 587 M C -0.724 175.589 176.300 0.021 0.000 1.283 587 M CA 0.674 55.989 55.300 0.025 0.000 1.124 587 M CB 0.148 32.761 32.600 0.021 0.000 1.625 587 M HN 0.476 nan 8.290 nan 0.000 0.463 588 Q N 5.701 125.519 119.800 0.031 0.000 2.389 588 Q HA 0.577 4.917 4.340 0.001 0.000 0.277 588 Q C -2.667 173.362 176.000 0.048 0.000 1.082 588 Q CA -1.710 54.108 55.803 0.026 0.000 0.810 588 Q CB 2.010 30.768 28.738 0.033 0.000 1.374 588 Q HN 0.427 nan 8.270 nan 0.000 0.422 589 P HA 0.288 nan 4.420 nan 0.000 0.286 589 P C -0.719 176.722 177.300 0.235 0.000 1.269 589 P CA -0.302 62.858 63.100 0.101 0.000 0.787 589 P CB 1.075 32.722 31.700 -0.087 0.000 0.920 590 V N 4.714 124.853 119.914 0.374 0.000 2.577 590 V HA 0.218 4.339 4.120 0.001 0.000 0.303 590 V C -0.162 176.205 176.094 0.454 0.000 1.042 590 V CA -0.822 61.709 62.300 0.384 0.000 0.872 590 V CB 2.278 34.222 31.823 0.201 0.000 0.998 590 V HN 0.692 nan 8.190 nan 0.000 0.423 591 W N 6.127 127.555 121.300 0.213 0.000 2.381 591 W HA 0.095 4.756 4.660 0.001 0.000 0.321 591 W C 0.482 176.944 176.519 -0.095 0.000 1.407 591 W CA 0.059 57.309 57.345 -0.159 0.000 1.274 591 W CB 0.938 30.265 29.460 -0.221 0.000 1.310 591 W HN 0.898 nan 8.180 nan 0.000 0.551 592 D N 3.809 123.886 120.400 -0.539 0.000 2.395 592 D HA 0.129 4.770 4.640 0.001 0.000 0.226 592 D C 1.392 177.332 176.300 -0.600 0.000 1.146 592 D CA 0.424 54.170 54.000 -0.423 0.000 0.830 592 D CB 0.044 40.662 40.800 -0.303 0.000 0.958 592 D HN 0.711 nan 8.370 nan 0.000 0.501 593 G N 0.955 109.152 108.800 -1.004 0.000 2.268 593 G HA2 -0.359 3.602 3.960 0.001 0.000 0.240 593 G HA3 -0.359 3.602 3.960 0.001 0.000 0.240 593 G C 1.148 175.554 174.900 -0.823 0.000 1.010 593 G CA 0.572 45.304 45.100 -0.613 0.000 0.618 593 G HN 0.477 nan 8.290 nan 0.000 0.516 594 K N -0.327 119.354 120.400 -1.199 0.000 2.585 594 K HA 0.734 5.055 4.320 0.001 0.000 0.210 594 K C 0.543 176.509 176.600 -1.057 0.000 1.504 594 K CA 1.722 57.500 56.287 -0.848 0.000 1.029 594 K CB 0.910 33.160 32.500 -0.416 0.000 1.332 594 K HN 1.419 nan 8.250 nan 0.000 0.569 595 A N -0.523 121.541 122.820 -1.260 0.000 2.586 595 A HA 0.626 4.947 4.320 0.001 0.000 0.290 595 A C -1.719 175.564 177.584 -0.502 0.000 1.086 595 A CA -0.713 50.928 52.037 -0.659 0.000 0.665 595 A CB 0.384 19.232 19.000 -0.254 0.000 1.279 595 A HN -0.007 nan 8.150 nan 0.000 0.423 596 F N 0.939 120.938 119.950 0.081 0.000 2.405 596 F HA 0.583 5.110 4.527 0.000 0.000 0.355 596 F C 0.606 176.434 175.800 0.046 0.000 1.121 596 F CA 0.098 58.185 58.000 0.145 0.000 1.112 596 F CB 1.771 40.897 39.000 0.210 0.000 1.126 596 F HN 0.479 nan 8.300 nan 0.000 0.481 597 Q N 5.563 125.480 119.800 0.195 0.000 2.256 597 Q HA 0.384 4.725 4.340 0.001 0.000 0.257 597 Q C -2.493 173.580 176.000 0.122 0.000 0.936 597 Q CA -2.607 53.259 55.803 0.105 0.000 0.903 597 Q CB 1.440 30.200 28.738 0.036 0.000 1.263 597 Q HN 0.184 nan 8.270 nan 0.000 0.440 598 P HA 0.208 nan 4.420 nan 0.000 0.281 598 P C -0.771 176.564 177.300 0.058 0.000 1.286 598 P CA -0.330 62.811 63.100 0.069 0.000 0.772 598 P CB 0.786 32.516 31.700 0.050 0.000 0.862 599 R N 2.596 123.134 120.500 0.063 0.000 2.778 599 R HA 0.507 4.848 4.340 0.001 0.000 0.277 599 R C -0.450 175.879 176.300 0.047 0.000 0.977 599 R CA -1.484 54.648 56.100 0.053 0.000 0.950 599 R CB 0.942 31.278 30.300 0.060 0.000 1.165 599 R HN 0.417 nan 8.270 nan 0.000 0.474 600 L N 2.905 124.153 121.223 0.042 0.000 2.278 600 L HA 0.382 4.723 4.340 0.001 0.000 0.287 600 L C -0.678 176.219 176.870 0.045 0.000 1.072 600 L CA 0.457 55.321 54.840 0.040 0.000 0.819 600 L CB 0.369 42.451 42.059 0.038 0.000 1.176 600 L HN 0.375 nan 8.230 nan 0.000 0.435 601 M N 6.319 125.948 119.600 0.047 0.000 2.294 601 M HA 0.336 4.817 4.480 0.001 0.000 0.335 601 M C -1.051 175.283 176.300 0.058 0.000 1.079 601 M CA -0.710 54.621 55.300 0.052 0.000 0.982 601 M CB 1.610 34.242 32.600 0.053 0.000 1.651 601 M HN 0.498 nan 8.290 nan 0.000 0.437 602 L N 6.965 128.227 121.223 0.065 0.000 2.272 602 L HA 0.567 4.907 4.340 0.001 0.000 0.289 602 L C -2.439 174.487 176.870 0.093 0.000 1.032 602 L CA -1.404 53.482 54.840 0.077 0.000 0.810 602 L CB 1.232 43.337 42.059 0.077 0.000 1.205 602 L HN 0.334 nan 8.230 nan 0.000 0.422 603 P HA 0.305 nan 4.420 nan 0.000 0.282 603 P C -1.231 176.167 177.300 0.163 0.000 1.262 603 P CA 0.013 63.193 63.100 0.133 0.000 0.773 603 P CB 0.710 32.488 31.700 0.130 0.000 0.879 604 L N 2.329 123.653 121.223 0.169 0.000 2.346 604 L HA 0.548 4.889 4.340 0.001 0.000 0.274 604 L C 0.054 177.015 176.870 0.151 0.000 1.007 604 L CA -0.350 54.583 54.840 0.154 0.000 0.818 604 L CB 1.858 44.000 42.059 0.138 0.000 1.284 604 L HN 0.217 nan 8.230 nan 0.000 0.424 605 S N 3.580 119.305 115.700 0.043 0.000 2.745 605 S HA 0.375 4.845 4.470 0.001 0.000 0.283 605 S C -0.686 173.803 174.600 -0.185 0.000 1.170 605 S CA -0.412 57.727 58.200 -0.101 0.000 1.119 605 S CB 1.242 64.338 63.200 -0.173 0.000 1.035 605 S HN 0.408 nan 8.310 nan 0.000 0.483 606 L N 3.846 124.994 121.223 -0.125 0.000 2.295 606 L HA 0.466 4.807 4.340 0.001 0.000 0.288 606 L C -0.037 176.794 176.870 -0.066 0.000 1.079 606 L CA 0.446 55.261 54.840 -0.041 0.000 0.830 606 L CB 0.388 42.495 42.059 0.079 0.000 1.200 606 L HN 0.460 nan 8.230 nan 0.000 0.438 607 S N 4.435 120.069 115.700 -0.111 0.000 2.562 607 S HA 0.595 5.066 4.470 0.001 0.000 0.275 607 S C -0.861 173.746 174.600 0.013 0.000 1.281 607 S CA -0.205 57.931 58.200 -0.106 0.000 1.045 607 S CB 0.648 63.812 63.200 -0.059 0.000 0.962 607 S HN 0.584 nan 8.310 nan 0.000 0.503 608 Y N -0.818 119.409 120.300 -0.121 0.000 2.644 608 Y HA 0.591 5.141 4.550 0.001 0.000 0.338 608 Y C -0.845 174.934 175.900 -0.201 0.000 1.119 608 Y CA -1.611 56.403 58.100 -0.144 0.000 1.060 608 Y CB 0.603 38.997 38.460 -0.109 0.000 1.294 608 Y HN 0.390 nan 8.280 nan 0.000 0.472 609 D N 0.970 121.371 120.400 0.002 0.000 2.393 609 D HA 0.046 4.687 4.640 0.001 0.000 0.232 609 D C 0.566 176.929 176.300 0.104 0.000 1.192 609 D CA 0.323 54.271 54.000 -0.086 0.000 0.882 609 D CB 0.201 40.937 40.800 -0.107 0.000 1.038 609 D HN 0.810 nan 8.370 nan 0.000 0.499 610 H N 4.497 123.539 119.070 -0.047 0.000 2.545 610 H HA 0.032 4.589 4.556 0.001 0.000 0.282 610 H C 1.401 176.725 175.328 -0.006 0.000 1.020 610 H CA 1.081 57.163 56.048 0.057 0.000 1.243 610 H CB 0.373 30.115 29.762 -0.032 0.000 1.377 610 H HN 0.431 nan 8.280 nan 0.000 0.581 611 R N -1.006 119.497 120.500 0.005 0.000 2.115 611 R HA -0.041 4.300 4.340 0.001 0.000 0.230 611 R C 2.023 178.288 176.300 -0.059 0.000 1.111 611 R CA 1.348 57.407 56.100 -0.068 0.000 0.976 611 R CB 0.274 30.528 30.300 -0.076 0.000 0.870 611 R HN 0.169 nan 8.270 nan 0.000 0.445 612 V N 0.112 119.997 119.914 -0.049 0.000 2.788 612 V HA 0.129 4.249 4.120 0.001 0.000 0.241 612 V C 0.751 176.766 176.094 -0.132 0.000 1.083 612 V CA 0.613 62.855 62.300 -0.096 0.000 1.103 612 V CB 0.263 32.013 31.823 -0.123 0.000 0.800 612 V HN 0.059 nan 8.190 nan 0.000 0.476 613 I N 2.369 122.877 120.570 -0.103 0.000 2.406 613 I HA 0.322 4.493 4.170 0.001 0.000 0.290 613 I C -0.170 175.952 176.117 0.008 0.000 0.999 613 I CA -0.280 60.877 61.300 -0.238 0.000 1.124 613 I CB 1.547 39.193 38.000 -0.590 0.000 1.289 613 I HN 0.342 nan 8.210 nan 0.000 0.441 614 N N 4.700 123.388 118.700 -0.021 0.000 2.476 614 N HA 0.234 4.975 4.740 0.001 0.000 0.275 614 N C 0.953 176.452 175.510 -0.018 0.000 1.190 614 N CA -0.317 52.825 53.050 0.153 0.000 0.977 614 N CB 1.118 39.670 38.487 0.109 0.000 1.200 614 N HN 0.650 nan 8.380 nan 0.000 0.515 615 G N 0.362 109.204 108.800 0.069 0.000 2.553 615 G HA2 -0.331 3.630 3.960 0.001 0.000 0.218 615 G HA3 -0.331 3.630 3.960 0.001 0.000 0.218 615 G C 1.464 176.360 174.900 -0.007 0.000 1.195 615 G CA 1.908 47.022 45.100 0.024 0.000 0.779 615 G HN 0.787 nan 8.290 nan 0.000 0.577 616 A N 1.057 123.889 122.820 0.021 0.000 1.917 616 A HA 0.154 4.474 4.320 0.001 0.000 0.219 616 A C 2.835 180.433 177.584 0.024 0.000 1.182 616 A CA 2.627 54.678 52.037 0.025 0.000 0.633 616 A CB -0.839 18.180 19.000 0.030 0.000 0.819 616 A HN 0.987 nan 8.150 nan 0.000 0.448 617 A N -0.447 122.378 122.820 0.008 0.000 1.930 617 A HA 0.204 4.525 4.320 0.001 0.000 0.217 617 A C 2.461 180.152 177.584 0.179 0.000 1.175 617 A CA 1.974 54.062 52.037 0.086 0.000 0.627 617 A CB -0.858 18.161 19.000 0.031 0.000 0.815 617 A HN 1.057 nan 8.150 nan 0.000 0.443 618 A N -0.324 122.478 122.820 -0.031 0.000 1.968 618 A HA 0.292 4.613 4.320 0.001 0.000 0.217 618 A C 2.436 180.042 177.584 0.038 0.000 1.169 618 A CA 1.632 53.634 52.037 -0.058 0.000 0.638 618 A CB -0.823 17.756 19.000 -0.701 0.000 0.812 618 A HN 0.957 nan 8.150 nan 0.000 0.446 619 A N -0.189 122.650 122.820 0.031 0.000 1.933 619 A HA -0.148 4.172 4.320 0.001 0.000 0.218 619 A C 2.228 179.851 177.584 0.065 0.000 1.175 619 A CA 1.673 53.747 52.037 0.061 0.000 0.628 619 A CB -0.438 18.595 19.000 0.054 0.000 0.814 619 A HN 0.526 nan 8.150 nan 0.000 0.444 620 R N -1.947 118.594 120.500 0.067 0.000 2.092 620 R HA -0.082 4.259 4.340 0.001 0.000 0.231 620 R C 1.911 178.230 176.300 0.032 0.000 1.119 620 R CA 1.483 57.612 56.100 0.049 0.000 0.970 620 R CB -0.366 29.970 30.300 0.060 0.000 0.864 620 R HN 0.517 nan 8.270 nan 0.000 0.440 621 F N 1.079 120.939 119.950 -0.150 0.000 2.075 621 F HA -0.200 4.328 4.527 0.001 0.000 0.297 621 F C 2.337 178.021 175.800 -0.194 0.000 1.113 621 F CA 2.185 59.994 58.000 -0.318 0.000 1.218 621 F CB -0.498 38.061 39.000 -0.734 0.000 0.984 621 F HN 0.082 nan 8.300 nan 0.000 0.472 622 T N -1.862 112.796 114.554 0.172 0.000 2.951 622 T HA -0.134 4.217 4.350 0.001 0.000 0.268 622 T C 2.098 176.802 174.700 0.006 0.000 1.073 622 T CA 1.032 63.196 62.100 0.106 0.000 1.134 622 T CB -0.420 68.535 68.868 0.146 0.000 0.884 622 T HN 0.204 nan 8.240 nan 0.000 0.479 623 K N 0.966 121.367 120.400 0.002 0.000 2.001 623 K HA -0.065 4.256 4.320 0.001 0.000 0.208 623 K C 2.616 179.178 176.600 -0.063 0.000 1.048 623 K CA 0.816 57.096 56.287 -0.012 0.000 0.932 623 K CB -0.140 32.362 32.500 0.003 0.000 0.715 623 K HN 0.164 nan 8.250 nan 0.000 0.437 624 R N 0.883 121.313 120.500 -0.118 0.000 2.091 624 R HA -0.143 4.197 4.340 0.001 0.000 0.238 624 R C 2.348 178.531 176.300 -0.195 0.000 1.136 624 R CA 0.792 56.800 56.100 -0.154 0.000 0.959 624 R CB -0.965 29.209 30.300 -0.209 0.000 0.856 624 R HN 0.224 nan 8.270 nan 0.000 0.437 625 L N 0.465 121.519 121.223 -0.282 0.000 2.046 625 L HA -0.039 4.301 4.340 0.001 0.000 0.208 625 L C 2.154 178.959 176.870 -0.109 0.000 1.077 625 L CA 2.208 56.904 54.840 -0.239 0.000 0.747 625 L CB -1.126 40.777 42.059 -0.260 0.000 0.896 625 L HN 0.231 nan 8.230 nan 0.000 0.432 626 G N -1.335 107.428 108.800 -0.063 0.000 2.422 626 G HA2 -0.265 3.696 3.960 0.001 0.000 0.218 626 G HA3 -0.265 3.696 3.960 0.001 0.000 0.218 626 G C 1.266 176.144 174.900 -0.035 0.000 1.146 626 G CA 0.837 45.923 45.100 -0.023 0.000 0.769 626 G HN 0.408 nan 8.290 nan 0.000 0.547 627 D N 0.440 120.809 120.400 -0.052 0.000 2.117 627 D HA -0.041 4.599 4.640 0.001 0.000 0.197 627 D C 2.623 178.877 176.300 -0.077 0.000 0.987 627 D CA 0.466 54.433 54.000 -0.054 0.000 0.829 627 D CB -0.201 40.566 40.800 -0.055 0.000 0.961 627 D HN 0.299 nan 8.370 nan 0.000 0.460 628 L N 0.071 121.234 121.223 -0.101 0.000 2.156 628 L HA -0.035 4.306 4.340 0.001 0.000 0.208 628 L C 2.385 179.187 176.870 -0.113 0.000 1.095 628 L CA 0.448 55.209 54.840 -0.132 0.000 0.770 628 L CB -0.186 41.778 42.059 -0.158 0.000 0.914 628 L HN 0.031 nan 8.230 nan 0.000 0.439 629 L N -0.494 120.681 121.223 -0.079 0.000 2.217 629 L HA -0.077 4.264 4.340 0.001 0.000 0.211 629 L C 2.778 179.621 176.870 -0.044 0.000 1.107 629 L CA 0.720 55.529 54.840 -0.053 0.000 0.783 629 L CB -0.595 41.452 42.059 -0.021 0.000 0.919 629 L HN 0.207 nan 8.230 nan 0.000 0.442 630 A N -1.097 121.698 122.820 -0.042 0.000 1.969 630 A HA -0.151 4.170 4.320 0.001 0.000 0.218 630 A C 0.708 178.260 177.584 -0.053 0.000 1.169 630 A CA 1.307 53.325 52.037 -0.032 0.000 0.635 630 A CB -0.078 18.908 19.000 -0.023 0.000 0.810 630 A HN 0.338 nan 8.150 nan 0.000 0.445 631 D N -1.547 118.805 120.400 -0.081 0.000 2.381 631 D HA 0.241 4.882 4.640 0.001 0.000 0.245 631 D C 0.117 176.327 176.300 -0.151 0.000 1.297 631 D CA -0.525 53.411 54.000 -0.107 0.000 0.931 631 D CB 0.285 41.031 40.800 -0.091 0.000 1.334 631 D HN -0.016 nan 8.370 nan 0.000 0.535 632 I N 2.629 123.090 120.570 -0.181 0.000 2.850 632 I HA -0.053 4.118 4.170 0.001 0.000 0.266 632 I C 1.860 177.825 176.117 -0.252 0.000 1.257 632 I CA 1.111 62.277 61.300 -0.224 0.000 1.465 632 I CB -0.004 37.852 38.000 -0.240 0.000 1.091 632 I HN 0.252 nan 8.210 nan 0.000 0.467 633 R N 0.080 120.444 120.500 -0.227 0.000 2.237 633 R HA 0.010 4.350 4.340 0.001 0.000 0.219 633 R C 2.138 178.320 176.300 -0.197 0.000 1.080 633 R CA 0.896 56.875 56.100 -0.202 0.000 0.995 633 R CB -0.389 29.815 30.300 -0.159 0.000 0.875 633 R HN 0.420 nan 8.270 nan 0.000 0.462 634 A N 0.879 123.571 122.820 -0.214 0.000 2.172 634 A HA -0.051 4.270 4.320 0.001 0.000 0.216 634 A C 1.916 179.275 177.584 -0.376 0.000 1.154 634 A CA 0.743 52.647 52.037 -0.222 0.000 0.701 634 A CB -0.320 18.567 19.000 -0.188 0.000 0.789 634 A HN 0.208 nan 8.150 nan 0.000 0.465 635 I N -0.700 119.577 120.570 -0.488 0.000 2.830 635 I HA -0.143 4.028 4.170 0.001 0.000 0.263 635 I C 1.489 177.387 176.117 -0.364 0.000 1.230 635 I CA 0.413 61.277 61.300 -0.728 0.000 1.480 635 I CB 0.047 37.723 38.000 -0.539 0.000 1.095 635 I HN 0.204 nan 8.210 nan 0.000 0.455 636 L N 0.497 121.589 121.223 -0.219 0.000 2.492 636 L HA 0.115 4.455 4.340 0.001 0.000 0.223 636 L C 0.844 177.678 176.870 -0.060 0.000 1.132 636 L CA 1.054 55.828 54.840 -0.111 0.000 0.850 636 L CB -0.925 41.074 42.059 -0.100 0.000 0.966 636 L HN 0.147 nan 8.230 nan 0.000 0.454 637 L N 0.000 121.190 121.223 -0.055 0.000 2.949 637 L HA 0.000 4.341 4.340 0.001 0.000 0.249 637 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 637 L CB 0.000 42.048 42.059 -0.018 0.000 0.961 637 L HN 0.000 nan 8.230 nan 0.000 0.502