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 1r0w_1_C DATA FIRST_RESID 388 DATA SEQUENCE STTGIIMENV TAFWEEGFGE LLEKVQXXXX XXXXXXXXXX XXFSHLCLVG DATA SEQUENCE NPVLKNINLN IEKGEMLAIT GSTGSGKTSL LMLILGELEA SEGIIKHSGR DATA SEQUENCE VSFCSQFSWI MPGTIKENII FGVSYDEYRY KSVVKACQLQ QDITKFAEQD DATA SEQUENCE NTVLGEGGVT LSGGQRARIS LARAVYKDAD LYLLDSPFGY LDVFTEEQVF DATA SEQUENCE ESCVCKLMAN KTRILVTSKM EHLRKADKIL ILHQGSSYFY GTFSELQSLR DATA SEQUENCE PDFSSKLMGY DTFDQFTEER RSSILTETLR RFS 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 388 S HA 0.000 nan 4.470 nan 0.000 0.327 388 S C 0.000 174.629 174.600 0.049 0.000 1.055 388 S CA 0.000 58.220 58.200 0.033 0.000 1.107 388 S CB 0.000 63.214 63.200 0.023 0.000 0.593 389 T N -1.781 112.802 114.554 0.049 0.000 2.838 389 T HA 0.858 5.208 4.350 -0.000 0.000 0.292 389 T C -0.560 174.171 174.700 0.052 0.000 1.113 389 T CA -0.574 61.562 62.100 0.061 0.000 1.008 389 T CB 1.768 70.680 68.868 0.075 0.000 1.259 389 T HN 1.080 nan 8.240 nan 0.000 0.520 390 T N -0.757 113.833 114.554 0.059 0.000 2.907 390 T HA 0.707 5.056 4.350 -0.000 0.000 0.292 390 T C 0.408 175.147 174.700 0.066 0.000 1.043 390 T CA -0.115 62.023 62.100 0.062 0.000 1.003 390 T CB 1.015 69.931 68.868 0.079 0.000 1.084 390 T HN 1.104 nan 8.240 nan 0.000 0.483 391 G N 1.723 110.562 108.800 0.064 0.000 2.562 391 G HA2 0.639 4.599 3.960 -0.000 0.000 0.275 391 G HA3 0.639 4.599 3.960 -0.000 0.000 0.275 391 G C -0.991 173.956 174.900 0.079 0.000 1.196 391 G CA -0.583 44.556 45.100 0.063 0.000 0.908 391 G HN 0.890 nan 8.290 nan 0.000 0.524 392 I N -0.470 120.139 120.570 0.065 0.000 2.569 392 I HA 0.621 4.791 4.170 -0.000 0.000 0.290 392 I C -1.229 174.911 176.117 0.039 0.000 1.088 392 I CA -1.095 60.246 61.300 0.068 0.000 1.047 392 I CB 1.770 39.778 38.000 0.013 0.000 1.237 392 I HN 0.334 nan 8.210 nan 0.000 0.421 393 I N 7.459 128.051 120.570 0.037 0.000 2.608 393 I HA 0.500 4.670 4.170 -0.000 0.000 0.295 393 I C -0.831 175.273 176.117 -0.021 0.000 1.049 393 I CA -0.677 60.621 61.300 -0.002 0.000 1.063 393 I CB 2.203 40.204 38.000 0.002 0.000 1.248 393 I HN 0.486 nan 8.210 nan 0.000 0.424 394 M N 5.000 124.557 119.600 -0.072 0.000 2.263 394 M HA 0.403 4.883 4.480 -0.000 0.000 0.295 394 M C -1.325 174.912 176.300 -0.104 0.000 1.028 394 M CA -0.508 54.740 55.300 -0.085 0.000 0.921 394 M CB 2.429 34.962 32.600 -0.112 0.000 1.601 394 M HN 0.455 nan 8.290 nan 0.000 0.440 395 E N 2.483 122.637 120.200 -0.077 0.000 2.182 395 E HA 0.229 4.579 4.350 -0.000 0.000 0.258 395 E C -0.443 176.117 176.600 -0.066 0.000 0.879 395 E CA -0.424 55.934 56.400 -0.071 0.000 0.754 395 E CB 1.220 30.891 29.700 -0.047 0.000 1.162 395 E HN 0.775 nan 8.360 nan 0.000 0.419 396 N N 2.159 120.814 118.700 -0.075 0.000 2.714 396 N HA -0.190 4.550 4.740 -0.000 0.000 0.252 396 N C -0.907 174.560 175.510 -0.070 0.000 1.014 396 N CA -0.182 52.828 53.050 -0.065 0.000 0.735 396 N CB -0.215 38.246 38.487 -0.043 0.000 0.924 396 N HN 0.147 nan 8.380 nan 0.000 0.540 397 V N 1.434 121.294 119.914 -0.089 0.000 2.530 397 V HA 0.237 4.357 4.120 -0.000 0.000 0.282 397 V C 0.805 176.819 176.094 -0.133 0.000 1.048 397 V CA 0.363 62.603 62.300 -0.100 0.000 0.997 397 V CB 1.590 33.352 31.823 -0.103 0.000 0.987 397 V HN 0.219 nan 8.190 nan 0.000 0.477 398 T N 4.344 118.803 114.554 -0.158 0.000 2.861 398 T HA 0.763 5.113 4.350 -0.000 0.000 0.287 398 T C -0.414 174.077 174.700 -0.349 0.000 1.003 398 T CA -0.305 61.630 62.100 -0.275 0.000 0.977 398 T CB 1.700 70.404 68.868 -0.273 0.000 0.996 398 T HN 0.923 nan 8.240 nan 0.000 0.448 399 A N 2.677 125.204 122.820 -0.488 0.000 2.414 399 A HA 0.879 5.199 4.320 -0.000 0.000 0.306 399 A C -1.487 175.726 177.584 -0.619 0.000 1.054 399 A CA -0.636 51.137 52.037 -0.440 0.000 0.724 399 A CB 0.918 19.699 19.000 -0.366 0.000 1.267 399 A HN 0.672 nan 8.150 nan 0.000 0.418 400 F N -0.066 119.769 119.950 -0.191 0.000 2.470 400 F HA 0.540 5.067 4.527 -0.000 0.000 0.329 400 F C -0.157 175.539 175.800 -0.174 0.000 1.072 400 F CA -0.288 57.645 58.000 -0.112 0.000 0.989 400 F CB 1.212 40.201 39.000 -0.019 0.000 1.193 400 F HN 0.643 nan 8.300 nan 0.000 0.481 401 W N 3.005 124.390 121.300 0.142 0.000 2.322 401 W HA 0.227 4.887 4.660 -0.000 0.000 0.328 401 W C -0.012 176.558 176.519 0.086 0.000 1.395 401 W CA 0.104 57.506 57.345 0.095 0.000 1.267 401 W CB 0.180 29.733 29.460 0.156 0.000 1.259 401 W HN 0.284 nan 8.180 nan 0.000 0.560 402 E N 2.225 122.576 120.200 0.252 0.000 2.312 402 E HA 0.153 4.503 4.350 -0.000 0.000 0.267 402 E C -0.966 175.780 176.600 0.245 0.000 0.894 402 E CA -1.283 55.225 56.400 0.181 0.000 0.773 402 E CB 1.677 31.409 29.700 0.055 0.000 1.241 402 E HN 0.402 nan 8.360 nan 0.000 0.432 403 E N -0.090 120.220 120.200 0.183 0.000 2.529 403 E HA 0.077 4.427 4.350 -0.000 0.000 0.259 403 E C 0.731 177.433 176.600 0.171 0.000 0.966 403 E CA 1.381 57.886 56.400 0.174 0.000 0.937 403 E CB 0.095 29.862 29.700 0.111 0.000 0.923 403 E HN 0.803 nan 8.360 nan 0.000 0.468 404 G N 3.804 112.716 108.800 0.186 0.000 2.234 404 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.235 404 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.235 404 G C 0.504 175.485 174.900 0.136 0.000 0.997 404 G CA 0.237 45.423 45.100 0.143 0.000 0.623 404 G HN 0.653 nan 8.290 nan 0.000 0.514 405 F N 2.017 121.973 119.950 0.009 0.000 2.234 405 F HA 0.257 4.784 4.527 -0.000 0.000 0.296 405 F C 2.460 178.152 175.800 -0.179 0.000 1.089 405 F CA 2.082 60.035 58.000 -0.078 0.000 1.343 405 F CB -0.152 38.780 39.000 -0.113 0.000 1.040 405 F HN 0.176 nan 8.300 nan 0.000 0.498 406 G N 0.421 108.989 108.800 -0.385 0.000 2.422 406 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.218 406 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.218 406 G C 1.432 175.793 174.900 -0.899 0.000 1.146 406 G CA 0.947 45.263 45.100 -1.307 0.000 0.769 406 G HN 0.474 nan 8.290 nan 0.000 0.547 407 E N 0.793 120.793 120.200 -0.333 0.000 2.107 407 E HA -0.009 4.341 4.350 -0.000 0.000 0.191 407 E C 2.456 178.978 176.600 -0.129 0.000 0.982 407 E CA 0.098 56.465 56.400 -0.056 0.000 0.809 407 E CB -0.814 28.934 29.700 0.079 0.000 0.756 407 E HN 0.370 nan 8.360 nan 0.000 0.459 408 L N 0.928 122.040 121.223 -0.184 0.000 1.990 408 L HA -0.193 4.147 4.340 -0.000 0.000 0.213 408 L C 2.639 179.352 176.870 -0.262 0.000 1.072 408 L CA 1.527 56.249 54.840 -0.196 0.000 0.755 408 L CB -0.500 41.443 42.059 -0.193 0.000 0.889 408 L HN 0.177 nan 8.230 nan 0.000 0.432 409 L N -0.434 120.508 121.223 -0.468 0.000 2.042 409 L HA -0.290 4.050 4.340 -0.000 0.000 0.210 409 L C 2.491 179.261 176.870 -0.167 0.000 1.076 409 L CA 1.486 56.096 54.840 -0.384 0.000 0.749 409 L CB -0.404 41.340 42.059 -0.525 0.000 0.893 409 L HN 0.387 nan 8.230 nan 0.000 0.432 410 E N -0.019 120.101 120.200 -0.134 0.000 2.118 410 E HA -0.248 4.102 4.350 -0.000 0.000 0.195 410 E C 2.158 178.723 176.600 -0.058 0.000 0.992 410 E CA 1.228 57.607 56.400 -0.036 0.000 0.804 410 E CB 0.132 29.849 29.700 0.028 0.000 0.741 410 E HN 0.380 nan 8.360 nan 0.000 0.458 411 K N -0.258 120.091 120.400 -0.085 0.000 2.148 411 K HA -0.081 4.239 4.320 -0.000 0.000 0.204 411 K C 1.896 178.450 176.600 -0.077 0.000 1.050 411 K CA 0.747 56.962 56.287 -0.119 0.000 0.942 411 K CB 0.176 32.614 32.500 -0.103 0.000 0.724 411 K HN 0.021 nan 8.250 nan 0.000 0.446 412 V N 0.799 120.720 119.914 0.012 0.000 3.307 412 V HA -0.036 4.084 4.120 -0.000 0.000 0.253 412 V C 0.654 176.851 176.094 0.171 0.000 1.149 412 V CA 0.678 63.065 62.300 0.145 0.000 1.112 412 V CB 0.269 32.200 31.823 0.179 0.000 0.777 412 V HN 0.264 nan 8.190 nan 0.000 0.464 431 S N -0.065 115.656 115.700 0.035 0.000 2.383 431 S HA -0.200 4.270 4.470 -0.000 0.000 0.229 431 S C 1.728 176.247 174.600 -0.136 0.000 1.030 431 S CA 2.136 60.306 58.200 -0.051 0.000 1.002 431 S CB -0.245 62.868 63.200 -0.146 0.000 0.829 431 S HN 0.535 nan 8.310 nan 0.000 0.467 432 H N 0.784 119.827 119.070 -0.046 0.000 2.353 432 H HA 0.045 4.601 4.556 -0.000 0.000 0.300 432 H C 2.005 177.294 175.328 -0.065 0.000 1.090 432 H CA 1.490 57.505 56.048 -0.055 0.000 1.327 432 H CB -0.222 29.497 29.762 -0.072 0.000 1.383 432 H HN 0.245 nan 8.280 nan 0.000 0.508 433 L N -0.627 120.566 121.223 -0.050 0.000 2.042 433 L HA -0.253 4.087 4.340 -0.000 0.000 0.210 433 L C 2.297 179.189 176.870 0.037 0.000 1.076 433 L CA 1.065 55.800 54.840 -0.175 0.000 0.749 433 L CB -0.355 41.231 42.059 -0.789 0.000 0.893 433 L HN 0.459 nan 8.230 nan 0.000 0.432 434 C N -0.780 118.581 119.300 0.102 0.000 2.466 434 C HA -0.095 4.365 4.460 -0.000 0.000 0.278 434 C C 2.707 177.753 174.990 0.092 0.000 1.288 434 C CA 0.177 59.302 59.018 0.179 0.000 1.722 434 C CB -0.693 27.150 27.740 0.172 0.000 2.017 434 C HN 0.412 nan 8.230 nan 0.000 0.488 435 L N 0.436 121.677 121.223 0.030 0.000 2.056 435 L HA -0.093 4.247 4.340 -0.000 0.000 0.207 435 L C 2.463 179.348 176.870 0.025 0.000 1.078 435 L CA 1.330 56.170 54.840 0.001 0.000 0.749 435 L CB -0.358 41.664 42.059 -0.061 0.000 0.901 435 L HN 0.157 nan 8.230 nan 0.000 0.433 436 V N -0.274 119.669 119.914 0.050 0.000 2.970 436 V HA 0.011 4.131 4.120 -0.000 0.000 0.260 436 V C 1.435 177.570 176.094 0.068 0.000 1.100 436 V CA 1.084 63.420 62.300 0.059 0.000 1.122 436 V CB -0.930 30.934 31.823 0.069 0.000 0.721 436 V HN 0.702 nan 8.190 nan 0.000 0.483 437 G N 1.648 110.504 108.800 0.093 0.000 2.256 437 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.272 437 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.272 437 G C -0.167 174.901 174.900 0.281 0.000 1.076 437 G CA 0.086 45.241 45.100 0.092 0.000 0.882 437 G HN 0.556 nan 8.290 nan 0.000 0.497 438 N N 1.399 120.323 118.700 0.373 0.000 2.498 438 N HA 0.415 5.155 4.740 -0.000 0.000 0.287 438 N C -2.567 173.289 175.510 0.576 0.000 1.097 438 N CA -1.341 51.970 53.050 0.435 0.000 0.973 438 N CB 2.035 40.699 38.487 0.294 0.000 1.153 438 N HN 0.192 nan 8.380 nan 0.000 0.472 439 P HA -0.008 nan 4.420 nan 0.000 0.276 439 P C 0.748 178.059 177.300 0.019 0.000 1.230 439 P CA -0.165 62.846 63.100 -0.149 0.000 0.776 439 P CB 1.540 33.051 31.700 -0.315 0.000 0.888 440 V N 4.265 124.024 119.914 -0.257 0.000 2.488 440 V HA 0.039 4.158 4.120 -0.000 0.000 0.246 440 V C 0.789 176.780 176.094 -0.171 0.000 1.046 440 V CA 1.398 63.520 62.300 -0.296 0.000 1.053 440 V CB -0.287 31.064 31.823 -0.786 0.000 0.679 440 V HN 0.370 nan 8.190 nan 0.000 0.458 441 L N 0.578 121.652 121.223 -0.249 0.000 2.422 441 L HA 0.555 4.895 4.340 -0.000 0.000 0.264 441 L C -0.781 175.959 176.870 -0.216 0.000 0.984 441 L CA -0.507 54.224 54.840 -0.182 0.000 0.819 441 L CB 2.111 44.064 42.059 -0.177 0.000 1.330 441 L HN -0.012 nan 8.230 nan 0.000 0.410 442 K N 2.762 123.077 120.400 -0.142 0.000 2.507 442 K HA 0.356 4.676 4.320 -0.000 0.000 0.251 442 K C -0.845 175.701 176.600 -0.090 0.000 0.943 442 K CA -0.586 55.620 56.287 -0.135 0.000 0.794 442 K CB 1.169 33.615 32.500 -0.090 0.000 1.188 442 K HN 0.634 nan 8.250 nan 0.000 0.428 443 N N 3.433 122.078 118.700 -0.092 0.000 2.667 443 N HA -0.194 4.546 4.740 -0.000 0.000 0.263 443 N C -0.718 174.744 175.510 -0.081 0.000 1.038 443 N CA 0.838 53.845 53.050 -0.071 0.000 0.749 443 N CB -0.864 37.596 38.487 -0.044 0.000 0.892 443 N HN 0.481 nan 8.380 nan 0.000 0.546 444 I N 0.848 121.356 120.570 -0.102 0.000 2.352 444 I HA 0.182 4.352 4.170 -0.000 0.000 0.290 444 I C 0.665 176.686 176.117 -0.161 0.000 1.036 444 I CA -0.088 61.140 61.300 -0.121 0.000 1.336 444 I CB 0.628 38.556 38.000 -0.119 0.000 1.407 444 I HN 0.095 nan 8.210 nan 0.000 0.497 445 N N 7.722 126.287 118.700 -0.226 0.000 2.321 445 N HA 0.785 5.525 4.740 -0.000 0.000 0.299 445 N C -0.876 174.240 175.510 -0.657 0.000 1.048 445 N CA -0.464 52.395 53.050 -0.318 0.000 0.836 445 N CB 3.054 41.402 38.487 -0.233 0.000 1.269 445 N HN 0.404 nan 8.380 nan 0.000 0.486 446 L N -0.482 120.392 121.223 -0.582 0.000 2.710 446 L HA 0.613 4.953 4.340 -0.000 0.000 0.260 446 L C -1.121 175.587 176.870 -0.269 0.000 0.993 446 L CA -0.920 53.427 54.840 -0.822 0.000 0.877 446 L CB 1.754 43.444 42.059 -0.615 0.000 1.461 446 L HN 0.431 nan 8.230 nan 0.000 0.413 447 N N 1.341 120.024 118.700 -0.030 0.000 2.594 447 N HA 0.687 5.427 4.740 -0.000 0.000 0.280 447 N C -1.839 173.750 175.510 0.132 0.000 1.156 447 N CA -0.414 52.675 53.050 0.064 0.000 0.831 447 N CB 1.118 39.651 38.487 0.076 0.000 1.379 447 N HN 0.697 nan 8.380 nan 0.000 0.536 448 I N 2.308 122.933 120.570 0.092 0.000 2.355 448 I HA 0.366 4.536 4.170 -0.000 0.000 0.288 448 I C 0.197 176.359 176.117 0.076 0.000 0.999 448 I CA -0.734 60.627 61.300 0.101 0.000 1.163 448 I CB 1.107 39.164 38.000 0.095 0.000 1.316 448 I HN 0.464 nan 8.210 nan 0.000 0.454 449 E N 4.864 125.108 120.200 0.073 0.000 2.373 449 E HA 0.196 4.546 4.350 -0.000 0.000 0.263 449 E C -0.134 176.501 176.600 0.058 0.000 1.073 449 E CA -0.756 55.679 56.400 0.058 0.000 0.894 449 E CB 1.012 30.743 29.700 0.052 0.000 1.008 449 E HN 0.290 nan 8.360 nan 0.000 0.420 450 K N 0.304 120.735 120.400 0.052 0.000 2.476 450 K HA -0.033 4.287 4.320 -0.000 0.000 0.273 450 K C 0.981 177.612 176.600 0.051 0.000 1.056 450 K CA 1.288 57.606 56.287 0.052 0.000 1.150 450 K CB -0.287 32.239 32.500 0.043 0.000 0.838 450 K HN 0.851 nan 8.250 nan 0.000 0.486 451 G N 2.270 111.105 108.800 0.059 0.000 2.176 451 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.253 451 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.253 451 G C -0.060 174.870 174.900 0.049 0.000 0.979 451 G CA -0.004 45.127 45.100 0.051 0.000 0.641 451 G HN 0.632 nan 8.290 nan 0.000 0.530 452 E N 0.030 120.265 120.200 0.060 0.000 2.374 452 E HA 0.481 4.831 4.350 -0.000 0.000 0.260 452 E C 0.330 176.976 176.600 0.078 0.000 1.101 452 E CA -0.369 56.070 56.400 0.065 0.000 0.907 452 E CB 0.699 30.443 29.700 0.073 0.000 1.014 452 E HN 0.207 nan 8.360 nan 0.000 0.427 453 M N 3.648 123.297 119.600 0.083 0.000 2.149 453 M HA 0.256 4.736 4.480 -0.000 0.000 0.342 453 M C -1.414 174.963 176.300 0.129 0.000 1.068 453 M CA -0.571 54.793 55.300 0.106 0.000 0.991 453 M CB 0.708 33.370 32.600 0.104 0.000 1.596 453 M HN 0.459 nan 8.290 nan 0.000 0.439 454 L N 4.582 125.890 121.223 0.142 0.000 2.282 454 L HA 0.595 4.935 4.340 -0.000 0.000 0.288 454 L C -0.527 176.448 176.870 0.175 0.000 1.033 454 L CA -0.347 54.590 54.840 0.162 0.000 0.807 454 L CB 1.439 43.594 42.059 0.159 0.000 1.209 454 L HN 0.877 nan 8.230 nan 0.000 0.423 455 A N 7.130 130.063 122.820 0.188 0.000 2.260 455 A HA 0.592 4.912 4.320 -0.000 0.000 0.308 455 A C -0.475 177.226 177.584 0.194 0.000 1.254 455 A CA -0.508 51.648 52.037 0.197 0.000 0.874 455 A CB 0.346 19.466 19.000 0.201 0.000 1.153 455 A HN 0.713 nan 8.150 nan 0.000 0.527 456 I N 2.405 123.083 120.570 0.181 0.000 2.354 456 I HA 0.421 4.591 4.170 -0.000 0.000 0.292 456 I C 0.511 176.727 176.117 0.164 0.000 0.989 456 I CA -0.090 61.311 61.300 0.168 0.000 1.188 456 I CB 1.871 39.957 38.000 0.144 0.000 1.342 456 I HN 0.685 nan 8.210 nan 0.000 0.457 457 T N 3.434 118.086 114.554 0.163 0.000 2.742 457 T HA 0.923 5.273 4.350 -0.000 0.000 0.282 457 T C -0.319 174.463 174.700 0.137 0.000 1.025 457 T CA -0.047 62.145 62.100 0.153 0.000 1.020 457 T CB 2.088 71.056 68.868 0.167 0.000 1.317 457 T HN 0.945 nan 8.240 nan 0.000 0.538 458 G N 0.863 109.742 108.800 0.131 0.000 2.368 458 G HA2 0.392 4.352 3.960 -0.000 0.000 0.269 458 G HA3 0.392 4.352 3.960 -0.000 0.000 0.269 458 G C -0.644 174.326 174.900 0.117 0.000 1.291 458 G CA 0.093 45.258 45.100 0.108 0.000 0.903 458 G HN 1.259 nan 8.290 nan 0.000 0.483 459 S N -0.818 114.966 115.700 0.139 0.000 2.645 459 S HA 0.618 5.088 4.470 -0.000 0.000 0.266 459 S C 0.767 175.455 174.600 0.146 0.000 1.258 459 S CA 0.596 58.887 58.200 0.152 0.000 0.990 459 S CB 1.229 64.586 63.200 0.261 0.000 0.967 459 S HN 2.002 nan 8.310 nan 0.000 0.556 460 T N -1.616 113.012 114.554 0.124 0.000 2.916 460 T HA 0.443 4.793 4.350 -0.000 0.000 0.303 460 T C 1.382 176.153 174.700 0.119 0.000 1.025 460 T CA 0.246 62.410 62.100 0.107 0.000 1.142 460 T CB -0.296 68.621 68.868 0.083 0.000 0.947 460 T HN 2.160 nan 8.240 nan 0.000 0.544 461 G N 2.760 111.628 108.800 0.114 0.000 2.187 461 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.261 461 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.261 461 G C 1.003 175.985 174.900 0.136 0.000 1.000 461 G CA 0.925 46.101 45.100 0.127 0.000 0.718 461 G HN 1.740 nan 8.290 nan 0.000 0.519 462 S N -1.013 114.767 115.700 0.134 0.000 2.547 462 S HA 0.329 4.799 4.470 -0.000 0.000 0.235 462 S C 2.156 176.821 174.600 0.108 0.000 0.980 462 S CA 1.295 59.575 58.200 0.132 0.000 0.941 462 S CB 0.016 63.317 63.200 0.168 0.000 0.763 462 S HN 2.355 nan 8.310 nan 0.000 0.532 463 G N 0.966 109.827 108.800 0.102 0.000 2.154 463 G HA2 -0.213 3.746 3.960 -0.000 0.000 0.186 463 G HA3 -0.213 3.746 3.960 -0.000 0.000 0.186 463 G C 0.675 175.613 174.900 0.062 0.000 1.000 463 G CA 0.161 45.303 45.100 0.070 0.000 0.664 463 G HN 0.490 nan 8.290 nan 0.000 0.513 464 K N -0.112 120.337 120.400 0.082 0.000 2.026 464 K HA -0.024 4.296 4.320 -0.000 0.000 0.208 464 K C 2.544 179.193 176.600 0.082 0.000 1.048 464 K CA 1.819 58.158 56.287 0.086 0.000 0.929 464 K CB -0.340 32.223 32.500 0.104 0.000 0.713 464 K HN 0.281 nan 8.250 nan 0.000 0.439 465 T N 1.013 115.618 114.554 0.084 0.000 2.746 465 T HA -0.103 4.247 4.350 -0.000 0.000 0.267 465 T C 2.067 176.803 174.700 0.061 0.000 1.039 465 T CA 1.553 63.705 62.100 0.086 0.000 1.142 465 T CB -0.187 68.726 68.868 0.075 0.000 0.866 465 T HN 0.145 nan 8.240 nan 0.000 0.444 466 S N 1.316 117.061 115.700 0.074 0.000 2.399 466 S HA -0.025 4.445 4.470 -0.000 0.000 0.231 466 S C 1.884 176.493 174.600 0.015 0.000 1.022 466 S CA 0.455 58.734 58.200 0.130 0.000 0.983 466 S CB -0.447 62.828 63.200 0.124 0.000 0.803 466 S HN 0.225 nan 8.310 nan 0.000 0.480 467 L N 1.580 122.803 121.223 -0.001 0.000 1.989 467 L HA -0.077 4.263 4.340 -0.000 0.000 0.211 467 L C 1.891 178.737 176.870 -0.039 0.000 1.071 467 L CA 1.611 56.435 54.840 -0.027 0.000 0.749 467 L CB -0.772 41.286 42.059 -0.003 0.000 0.890 467 L HN 0.179 nan 8.230 nan 0.000 0.431 468 L N -1.131 120.081 121.223 -0.018 0.000 2.042 468 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 468 L C 2.490 179.270 176.870 -0.151 0.000 1.076 468 L CA 1.686 56.487 54.840 -0.065 0.000 0.749 468 L CB -1.142 40.913 42.059 -0.007 0.000 0.893 468 L HN 0.293 nan 8.230 nan 0.000 0.432 469 M N -1.654 117.881 119.600 -0.108 0.000 2.149 469 M HA -0.205 4.275 4.480 -0.000 0.000 0.261 469 M C 2.297 178.545 176.300 -0.087 0.000 1.064 469 M CA 1.385 56.633 55.300 -0.086 0.000 1.102 469 M CB -1.220 31.453 32.600 0.121 0.000 1.369 469 M HN 0.183 nan 8.290 nan 0.000 0.408 470 L N 0.581 121.748 121.223 -0.093 0.000 1.990 470 L HA -0.180 4.160 4.340 -0.000 0.000 0.213 470 L C 2.367 179.200 176.870 -0.062 0.000 1.072 470 L CA 1.824 56.604 54.840 -0.099 0.000 0.755 470 L CB -0.964 41.032 42.059 -0.105 0.000 0.889 470 L HN 0.217 nan 8.230 nan 0.000 0.432 471 I N -1.279 119.241 120.570 -0.084 0.000 2.208 471 I HA -0.347 3.823 4.170 -0.000 0.000 0.245 471 I C 2.291 178.377 176.117 -0.052 0.000 1.097 471 I CA 1.193 62.427 61.300 -0.109 0.000 1.363 471 I CB -0.318 37.538 38.000 -0.240 0.000 1.051 471 I HN 0.224 nan 8.210 nan 0.000 0.413 472 L N 0.161 121.322 121.223 -0.104 0.000 2.376 472 L HA 0.009 4.349 4.340 -0.000 0.000 0.219 472 L C 1.634 178.482 176.870 -0.038 0.000 1.133 472 L CA 0.877 55.661 54.840 -0.093 0.000 0.816 472 L CB -0.491 41.439 42.059 -0.214 0.000 0.933 472 L HN 0.575 nan 8.230 nan 0.000 0.449 473 G N -0.566 108.215 108.800 -0.032 0.000 2.131 473 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.223 473 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.223 473 G C 0.690 175.567 174.900 -0.037 0.000 0.990 473 G CA 0.159 45.245 45.100 -0.025 0.000 0.671 473 G HN 0.299 nan 8.290 nan 0.000 0.521 474 E N -1.236 118.938 120.200 -0.044 0.000 2.400 474 E HA 0.257 4.607 4.350 -0.000 0.000 0.195 474 E C 0.749 177.332 176.600 -0.028 0.000 1.012 474 E CA 0.212 56.607 56.400 -0.009 0.000 0.875 474 E CB 0.513 30.222 29.700 0.015 0.000 0.859 474 E HN 0.527 nan 8.360 nan 0.000 0.498 475 L N 2.116 123.268 121.223 -0.119 0.000 2.362 475 L HA 0.243 4.583 4.340 -0.000 0.000 0.271 475 L C -0.756 175.988 176.870 -0.211 0.000 1.002 475 L CA -0.645 54.012 54.840 -0.305 0.000 0.818 475 L CB 1.612 43.377 42.059 -0.490 0.000 1.298 475 L HN -0.159 nan 8.230 nan 0.000 0.420 476 E N 4.055 124.127 120.200 -0.214 0.000 2.151 476 E HA 0.574 4.924 4.350 -0.000 0.000 0.275 476 E C -0.988 175.538 176.600 -0.124 0.000 0.936 476 E CA -0.908 55.415 56.400 -0.128 0.000 0.777 476 E CB 1.708 31.358 29.700 -0.084 0.000 1.108 476 E HN 0.706 nan 8.360 nan 0.000 0.401 477 A N 3.085 125.849 122.820 -0.094 0.000 2.396 477 A HA 0.238 4.558 4.320 -0.000 0.000 0.279 477 A C 0.880 178.450 177.584 -0.023 0.000 1.165 477 A CA -0.404 51.584 52.037 -0.082 0.000 0.824 477 A CB 0.136 19.093 19.000 -0.072 0.000 1.100 477 A HN 0.679 nan 8.150 nan 0.000 0.516 478 S N 1.950 117.669 115.700 0.033 0.000 2.395 478 S HA -0.007 4.463 4.470 -0.000 0.000 0.225 478 S C 0.570 175.226 174.600 0.094 0.000 1.027 478 S CA 0.920 59.194 58.200 0.124 0.000 0.965 478 S CB -0.019 63.400 63.200 0.365 0.000 0.812 478 S HN 0.844 nan 8.310 nan 0.000 0.482 479 E N 0.016 120.255 120.200 0.065 0.000 2.227 479 E HA 0.601 4.951 4.350 -0.000 0.000 0.268 479 E C 0.138 176.729 176.600 -0.016 0.000 0.907 479 E CA -0.533 55.886 56.400 0.031 0.000 0.786 479 E CB 1.893 31.618 29.700 0.042 0.000 1.191 479 E HN 0.297 nan 8.360 nan 0.000 0.411 480 G N 1.062 109.853 108.800 -0.016 0.000 2.566 480 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.599 480 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.599 480 G C -1.056 173.826 174.900 -0.031 0.000 1.292 480 G CA -0.949 44.132 45.100 -0.031 0.000 0.922 480 G HN 0.419 nan 8.290 nan 0.000 0.514 481 I N 0.235 120.784 120.570 -0.035 0.000 2.436 481 I HA 0.575 4.745 4.170 -0.000 0.000 0.289 481 I C 0.069 176.167 176.117 -0.031 0.000 1.010 481 I CA -0.728 60.553 61.300 -0.031 0.000 1.098 481 I CB 1.817 39.800 38.000 -0.028 0.000 1.266 481 I HN 0.445 nan 8.210 nan 0.000 0.434 482 I N 6.472 127.028 120.570 -0.023 0.000 2.406 482 I HA 0.413 4.583 4.170 -0.000 0.000 0.290 482 I C -0.461 175.658 176.117 0.003 0.000 0.999 482 I CA -0.590 60.712 61.300 0.003 0.000 1.124 482 I CB 1.452 39.464 38.000 0.021 0.000 1.289 482 I HN 0.410 nan 8.210 nan 0.000 0.441 483 K N 5.925 126.346 120.400 0.035 0.000 2.507 483 K HA 0.630 4.950 4.320 -0.000 0.000 0.252 483 K C -1.368 175.289 176.600 0.094 0.000 0.943 483 K CA -0.846 55.444 56.287 0.005 0.000 0.808 483 K CB 2.097 34.597 32.500 0.001 0.000 1.142 483 K HN 0.791 nan 8.250 nan 0.000 0.426 484 H N -1.291 117.768 119.070 -0.018 0.000 2.969 484 H HA 0.483 5.039 4.556 -0.000 0.000 0.304 484 H C -1.449 173.870 175.328 -0.014 0.000 1.400 484 H CA -0.987 55.053 56.048 -0.013 0.000 1.182 484 H CB 1.003 30.757 29.762 -0.013 0.000 1.865 484 H HN 0.485 nan 8.280 nan 0.000 0.512 485 S N 0.211 115.954 115.700 0.073 0.000 2.638 485 S HA 0.859 5.329 4.470 -0.000 0.000 0.274 485 S C 0.414 175.053 174.600 0.065 0.000 1.157 485 S CA -0.412 57.789 58.200 0.001 0.000 0.826 485 S CB 1.600 64.786 63.200 -0.023 0.000 1.139 485 S HN 2.132 nan 8.310 nan 0.000 0.474 486 G N 1.022 109.839 108.800 0.027 0.000 2.660 486 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.215 486 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.215 486 G C -0.763 174.156 174.900 0.031 0.000 1.345 486 G CA -0.595 44.519 45.100 0.024 0.000 0.877 486 G HN 0.901 nan 8.290 nan 0.000 0.549 487 R N -0.906 119.596 120.500 0.002 0.000 2.543 487 R HA 0.491 4.831 4.340 -0.000 0.000 0.277 487 R C 0.614 176.883 176.300 -0.050 0.000 1.074 487 R CA 0.430 56.520 56.100 -0.016 0.000 1.076 487 R CB 1.354 31.632 30.300 -0.037 0.000 0.993 487 R HN 1.269 nan 8.270 nan 0.000 0.459 488 V N 1.101 120.993 119.914 -0.036 0.000 2.581 488 V HA 0.590 4.710 4.120 -0.000 0.000 0.303 488 V C -0.736 175.318 176.094 -0.066 0.000 1.041 488 V CA -0.394 61.856 62.300 -0.084 0.000 0.907 488 V CB 2.093 33.886 31.823 -0.051 0.000 0.994 488 V HN 0.702 nan 8.190 nan 0.000 0.442 489 S N 5.616 121.226 115.700 -0.151 0.000 2.454 489 S HA 0.705 5.175 4.470 -0.000 0.000 0.306 489 S C -1.198 173.512 174.600 0.182 0.000 1.100 489 S CA -0.511 57.690 58.200 0.002 0.000 1.087 489 S CB 0.930 64.070 63.200 -0.099 0.000 1.019 489 S HN 0.961 nan 8.310 nan 0.000 0.480 490 F N 5.351 125.358 119.950 0.094 0.000 2.467 490 F HA 0.599 5.125 4.527 -0.000 0.000 0.336 490 F C -0.503 175.398 175.800 0.168 0.000 1.123 490 F CA -1.426 56.646 58.000 0.120 0.000 0.964 490 F CB 1.033 40.100 39.000 0.112 0.000 1.136 490 F HN 0.617 nan 8.300 nan 0.000 0.447 491 C N 7.487 126.610 119.300 -0.295 0.000 2.225 491 C HA 0.642 5.102 4.460 -0.000 0.000 0.323 491 C C 0.037 174.599 174.990 -0.713 0.000 1.164 491 C CA -0.407 58.372 59.018 -0.399 0.000 1.565 491 C CB -1.699 25.941 27.740 -0.167 0.000 2.124 491 C HN 0.901 nan 8.230 nan 0.000 0.461 492 S N 4.204 119.382 115.700 -0.870 0.000 2.579 492 S HA 0.074 4.544 4.470 -0.000 0.000 0.275 492 S C 1.036 175.559 174.600 -0.128 0.000 1.345 492 S CA -0.242 57.638 58.200 -0.533 0.000 1.031 492 S CB 0.927 64.067 63.200 -0.100 0.000 0.892 492 S HN 0.908 nan 8.310 nan 0.000 0.529 493 Q N 0.189 120.006 119.800 0.029 0.000 2.124 493 Q HA -0.113 4.227 4.340 -0.000 0.000 0.202 493 Q C 0.044 176.125 176.000 0.135 0.000 0.977 493 Q CA 0.802 56.649 55.803 0.073 0.000 0.850 493 Q CB -0.056 28.745 28.738 0.105 0.000 0.901 493 Q HN 0.751 nan 8.270 nan 0.000 0.429 494 F N 1.668 121.662 119.950 0.074 0.000 2.506 494 F HA 0.074 4.601 4.527 -0.000 0.000 0.371 494 F C -0.508 175.358 175.800 0.110 0.000 1.078 494 F CA -0.169 57.897 58.000 0.110 0.000 1.195 494 F CB 0.765 39.849 39.000 0.139 0.000 1.099 494 F HN -0.220 nan 8.300 nan 0.000 0.548 495 S N 8.269 123.572 115.700 -0.662 0.000 2.411 495 S HA 0.135 4.605 4.470 -0.000 0.000 0.304 495 S C -0.542 173.603 174.600 -0.757 0.000 1.098 495 S CA -0.615 57.223 58.200 -0.603 0.000 1.068 495 S CB -0.333 62.611 63.200 -0.427 0.000 1.032 495 S HN 0.638 nan 8.310 nan 0.000 0.511 496 W N 3.468 124.498 121.300 -0.451 0.000 2.376 496 W HA 0.673 5.333 4.660 -0.000 0.000 0.322 496 W C -1.233 175.207 176.519 -0.133 0.000 1.160 496 W CA -1.196 56.017 57.345 -0.221 0.000 1.218 496 W CB 0.141 29.651 29.460 0.085 0.000 1.205 496 W HN 0.190 nan 8.180 nan 0.000 0.559 497 I N 5.311 125.962 120.570 0.134 0.000 2.478 497 I HA 0.189 4.359 4.170 -0.000 0.000 0.287 497 I C -0.236 175.958 176.117 0.127 0.000 1.042 497 I CA -1.277 60.042 61.300 0.031 0.000 1.067 497 I CB 1.910 39.883 38.000 -0.045 0.000 1.233 497 I HN 0.356 nan 8.210 nan 0.000 0.431 498 M N 7.030 126.700 119.600 0.117 0.000 2.342 498 M HA 0.458 4.938 4.480 -0.000 0.000 0.332 498 M C -2.280 174.026 176.300 0.010 0.000 1.166 498 M CA -2.933 52.405 55.300 0.063 0.000 1.086 498 M CB 0.365 32.967 32.600 0.003 0.000 1.541 498 M HN 0.080 nan 8.290 nan 0.000 0.462 499 P HA 0.296 nan 4.420 nan 0.000 0.261 499 P C -0.050 177.243 177.300 -0.011 0.000 1.173 499 P CA 0.690 63.783 63.100 -0.011 0.000 0.760 499 P CB 0.246 31.939 31.700 -0.012 0.000 0.783 500 G N 1.161 109.954 108.800 -0.013 0.000 2.369 500 G HA2 0.240 4.200 3.960 -0.000 0.000 0.307 500 G HA3 0.240 4.200 3.960 -0.000 0.000 0.307 500 G C -0.441 174.448 174.900 -0.017 0.000 1.327 500 G CA -0.272 44.824 45.100 -0.007 0.000 0.963 500 G HN 0.635 nan 8.290 nan 0.000 0.590 501 T N -1.390 113.155 114.554 -0.016 0.000 2.748 501 T HA 0.457 4.807 4.350 -0.000 0.000 0.304 501 T C 1.828 176.524 174.700 -0.006 0.000 1.041 501 T CA 0.427 62.516 62.100 -0.019 0.000 1.033 501 T CB 0.702 69.557 68.868 -0.023 0.000 0.995 501 T HN 0.651 nan 8.240 nan 0.000 0.536 502 I N 0.615 121.191 120.570 0.011 0.000 2.252 502 I HA -0.046 4.124 4.170 -0.000 0.000 0.245 502 I C 2.814 178.962 176.117 0.051 0.000 1.102 502 I CA 1.558 62.878 61.300 0.033 0.000 1.385 502 I CB -0.390 37.657 38.000 0.079 0.000 1.064 502 I HN 0.810 nan 8.210 nan 0.000 0.414 503 K N 1.314 121.749 120.400 0.058 0.000 2.032 503 K HA -0.241 4.079 4.320 -0.000 0.000 0.209 503 K C 1.935 178.499 176.600 -0.060 0.000 1.048 503 K CA 1.792 58.090 56.287 0.018 0.000 0.927 503 K CB -0.065 32.379 32.500 -0.093 0.000 0.712 503 K HN 0.289 nan 8.250 nan 0.000 0.441 504 E N 0.151 120.328 120.200 -0.038 0.000 2.118 504 E HA -0.175 4.175 4.350 -0.000 0.000 0.195 504 E C 1.880 178.533 176.600 0.088 0.000 0.992 504 E CA 1.033 57.441 56.400 0.014 0.000 0.804 504 E CB -0.066 29.656 29.700 0.037 0.000 0.741 504 E HN 0.381 nan 8.360 nan 0.000 0.458 505 N N 0.470 119.201 118.700 0.051 0.000 2.244 505 N HA -0.089 4.651 4.740 -0.000 0.000 0.183 505 N C 1.845 177.378 175.510 0.038 0.000 1.016 505 N CA 0.844 53.919 53.050 0.042 0.000 0.866 505 N CB 0.088 38.558 38.487 -0.028 0.000 0.980 505 N HN 0.202 nan 8.380 nan 0.000 0.430 506 I N 1.248 121.836 120.570 0.031 0.000 2.406 506 I HA -0.138 4.032 4.170 -0.000 0.000 0.249 506 I C 1.998 178.111 176.117 -0.007 0.000 1.122 506 I CA 0.844 62.159 61.300 0.024 0.000 1.431 506 I CB -0.037 38.024 38.000 0.102 0.000 1.087 506 I HN 0.091 nan 8.210 nan 0.000 0.424 507 I N -2.549 117.987 120.570 -0.055 0.000 3.928 507 I HA 0.155 4.325 4.170 -0.000 0.000 0.335 507 I C 0.615 176.798 176.117 0.110 0.000 1.325 507 I CA -0.503 60.741 61.300 -0.094 0.000 1.107 507 I CB -0.204 37.655 38.000 -0.234 0.000 1.014 507 I HN -0.137 nan 8.210 nan 0.000 0.400 508 F N 4.241 124.235 119.950 0.074 0.000 2.612 508 F HA 0.351 4.878 4.527 -0.000 0.000 0.389 508 F C 1.424 177.309 175.800 0.141 0.000 1.055 508 F CA 1.103 59.165 58.000 0.103 0.000 1.232 508 F CB 0.172 39.254 39.000 0.137 0.000 1.044 508 F HN 0.403 nan 8.300 nan 0.000 0.560 509 G N 3.780 111.934 108.800 -1.076 0.000 2.160 509 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.251 509 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.251 509 G C -0.622 174.131 174.900 -0.244 0.000 1.008 509 G CA 0.105 44.700 45.100 -0.840 0.000 0.724 509 G HN 0.931 nan 8.290 nan 0.000 0.514 510 V N 0.253 120.121 119.914 -0.077 0.000 3.007 510 V HA 0.708 4.828 4.120 -0.000 0.000 0.311 510 V C 0.729 176.903 176.094 0.133 0.000 1.120 510 V CA -0.331 62.017 62.300 0.081 0.000 0.980 510 V CB 2.112 34.076 31.823 0.235 0.000 1.033 510 V HN 0.852 nan 8.190 nan 0.000 0.429 511 S N 2.098 117.871 115.700 0.122 0.000 2.537 511 S HA 0.291 4.761 4.470 -0.000 0.000 0.286 511 S C -0.621 174.129 174.600 0.249 0.000 1.299 511 S CA -0.170 58.111 58.200 0.135 0.000 1.067 511 S CB -0.019 63.225 63.200 0.074 0.000 0.864 511 S HN 0.661 nan 8.310 nan 0.000 0.494 512 Y N 2.160 122.524 120.300 0.107 0.000 2.442 512 Y HA 0.343 4.893 4.550 -0.000 0.000 0.330 512 Y C -0.108 175.886 175.900 0.157 0.000 1.129 512 Y CA -0.236 57.937 58.100 0.121 0.000 1.365 512 Y CB 0.613 39.071 38.460 -0.003 0.000 1.233 512 Y HN 0.777 nan 8.280 nan 0.000 0.529 513 D N 5.095 125.149 120.400 -0.577 0.000 2.386 513 D HA 0.086 4.726 4.640 -0.000 0.000 0.247 513 D C 0.566 176.528 176.300 -0.563 0.000 1.336 513 D CA -0.349 53.405 54.000 -0.410 0.000 0.976 513 D CB 1.037 41.796 40.800 -0.069 0.000 1.257 513 D HN 0.791 nan 8.370 nan 0.000 0.570 514 E N 3.069 122.882 120.200 -0.644 0.000 2.049 514 E HA -0.306 4.044 4.350 -0.000 0.000 0.198 514 E C 1.287 177.924 176.600 0.062 0.000 1.007 514 E CA 1.564 57.823 56.400 -0.236 0.000 0.809 514 E CB -0.278 29.461 29.700 0.064 0.000 0.749 514 E HN 0.627 nan 8.360 nan 0.000 0.450 515 Y N 0.889 121.172 120.300 -0.028 0.000 2.145 515 Y HA -0.194 4.356 4.550 -0.000 0.000 0.286 515 Y C 2.550 178.472 175.900 0.035 0.000 1.145 515 Y CA 2.363 60.470 58.100 0.011 0.000 1.148 515 Y CB -0.257 38.198 38.460 -0.008 0.000 0.981 515 Y HN -0.023 nan 8.280 nan 0.000 0.507 516 R N -1.020 119.585 120.500 0.175 0.000 2.096 516 R HA -0.254 4.086 4.340 -0.000 0.000 0.235 516 R C 2.229 178.653 176.300 0.207 0.000 1.127 516 R CA 1.821 57.995 56.100 0.122 0.000 0.968 516 R CB -0.824 29.538 30.300 0.103 0.000 0.861 516 R HN 0.559 nan 8.270 nan 0.000 0.440 517 Y N 1.395 121.797 120.300 0.170 0.000 2.145 517 Y HA -0.181 4.369 4.550 -0.000 0.000 0.286 517 Y C 1.753 177.663 175.900 0.016 0.000 1.145 517 Y CA 1.895 60.067 58.100 0.120 0.000 1.148 517 Y CB -0.023 38.473 38.460 0.061 0.000 0.981 517 Y HN -0.036 nan 8.280 nan 0.000 0.507 518 K N -0.169 120.167 120.400 -0.107 0.000 2.097 518 K HA -0.143 4.177 4.320 -0.000 0.000 0.205 518 K C 2.406 178.845 176.600 -0.269 0.000 1.050 518 K CA 1.598 57.747 56.287 -0.230 0.000 0.938 518 K CB -0.352 32.079 32.500 -0.115 0.000 0.718 518 K HN 0.439 nan 8.250 nan 0.000 0.442 519 S N 0.531 116.050 115.700 -0.301 0.000 2.402 519 S HA -0.094 4.376 4.470 -0.000 0.000 0.229 519 S C 2.120 176.610 174.600 -0.183 0.000 1.021 519 S CA 1.020 59.054 58.200 -0.277 0.000 0.974 519 S CB -0.460 62.527 63.200 -0.355 0.000 0.800 519 S HN 0.023 nan 8.310 nan 0.000 0.484 520 V N 1.619 121.447 119.914 -0.144 0.000 2.323 520 V HA -0.084 4.036 4.120 -0.000 0.000 0.244 520 V C 2.702 178.696 176.094 -0.165 0.000 1.041 520 V CA 1.497 63.738 62.300 -0.098 0.000 1.025 520 V CB -0.761 31.084 31.823 0.036 0.000 0.656 520 V HN 0.456 nan 8.190 nan 0.000 0.451 521 V N 0.157 119.891 119.914 -0.299 0.000 2.392 521 V HA -0.324 3.796 4.120 -0.000 0.000 0.249 521 V C 2.423 178.403 176.094 -0.190 0.000 1.059 521 V CA 2.457 64.577 62.300 -0.299 0.000 1.051 521 V CB -0.687 30.853 31.823 -0.472 0.000 0.658 521 V HN 0.560 nan 8.190 nan 0.000 0.455 522 K N 0.123 120.414 120.400 -0.181 0.000 2.001 522 K HA -0.115 4.205 4.320 -0.000 0.000 0.208 522 K C 2.221 178.759 176.600 -0.104 0.000 1.048 522 K CA 1.448 57.656 56.287 -0.132 0.000 0.932 522 K CB -0.311 32.109 32.500 -0.133 0.000 0.715 522 K HN 0.408 nan 8.250 nan 0.000 0.437 523 A N 0.521 123.278 122.820 -0.106 0.000 1.969 523 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 523 A C 2.057 179.608 177.584 -0.056 0.000 1.169 523 A CA 1.365 53.353 52.037 -0.083 0.000 0.635 523 A CB -0.652 18.293 19.000 -0.091 0.000 0.810 523 A HN 0.539 nan 8.150 nan 0.000 0.445 524 C N -0.042 119.223 119.300 -0.059 0.000 2.551 524 C HA 0.142 4.602 4.460 -0.000 0.000 0.284 524 C C 0.483 175.459 174.990 -0.023 0.000 1.329 524 C CA 0.029 59.031 59.018 -0.027 0.000 1.683 524 C CB -1.440 26.276 27.740 -0.040 0.000 1.730 524 C HN 0.670 nan 8.230 nan 0.000 0.591 525 Q N -0.822 118.955 119.800 -0.039 0.000 2.475 525 Q HA -0.214 4.126 4.340 -0.000 0.000 0.280 525 Q C 0.684 176.653 176.000 -0.053 0.000 1.234 525 Q CA 0.694 56.474 55.803 -0.037 0.000 0.873 525 Q CB -2.015 26.719 28.738 -0.006 0.000 1.256 525 Q HN 0.671 nan 8.270 nan 0.000 0.475 526 L N -0.758 120.420 121.223 -0.075 0.000 2.509 526 L HA -0.088 4.252 4.340 -0.000 0.000 0.222 526 L C 2.289 179.100 176.870 -0.099 0.000 1.123 526 L CA 0.848 55.638 54.840 -0.083 0.000 0.856 526 L CB -0.011 41.994 42.059 -0.090 0.000 0.985 526 L HN 0.197 nan 8.230 nan 0.000 0.456 527 Q N 0.544 120.285 119.800 -0.098 0.000 2.119 527 Q HA -0.230 4.110 4.340 -0.000 0.000 0.201 527 Q C 2.041 177.973 176.000 -0.113 0.000 0.972 527 Q CA 1.654 57.398 55.803 -0.098 0.000 0.847 527 Q CB 0.039 28.726 28.738 -0.085 0.000 0.903 527 Q HN 0.394 nan 8.270 nan 0.000 0.433 528 Q N 0.169 119.905 119.800 -0.106 0.000 2.226 528 Q HA -0.124 4.216 4.340 -0.000 0.000 0.204 528 Q C 1.367 177.257 176.000 -0.183 0.000 0.975 528 Q CA 1.535 57.267 55.803 -0.118 0.000 0.866 528 Q CB 0.078 28.767 28.738 -0.081 0.000 0.915 528 Q HN 0.469 nan 8.270 nan 0.000 0.440 529 D N 0.231 120.508 120.400 -0.204 0.000 2.144 529 D HA -0.065 4.575 4.640 -0.000 0.000 0.207 529 D C 1.960 177.892 176.300 -0.614 0.000 0.970 529 D CA 1.080 54.877 54.000 -0.339 0.000 0.853 529 D CB -0.147 40.537 40.800 -0.194 0.000 1.007 529 D HN 0.401 nan 8.370 nan 0.000 0.469 530 I N -0.404 119.950 120.570 -0.359 0.000 2.493 530 I HA -0.133 4.037 4.170 -0.000 0.000 0.254 530 I C 2.203 178.152 176.117 -0.280 0.000 1.160 530 I CA 1.301 62.431 61.300 -0.282 0.000 1.445 530 I CB -0.533 37.452 38.000 -0.025 0.000 1.086 530 I HN -0.175 nan 8.210 nan 0.000 0.433 531 T N 0.857 115.264 114.554 -0.245 0.000 3.051 531 T HA -0.033 4.317 4.350 -0.000 0.000 0.269 531 T C 1.588 176.170 174.700 -0.197 0.000 1.127 531 T CA 1.147 63.149 62.100 -0.164 0.000 1.107 531 T CB -0.294 68.504 68.868 -0.116 0.000 0.898 531 T HN 0.489 nan 8.240 nan 0.000 0.517 532 K N -0.034 120.129 120.400 -0.394 0.000 2.459 532 K HA 0.166 4.486 4.320 -0.000 0.000 0.193 532 K C -0.230 176.296 176.600 -0.124 0.000 1.030 532 K CA 0.205 56.306 56.287 -0.310 0.000 1.026 532 K CB 0.222 32.463 32.500 -0.432 0.000 0.809 532 K HN 0.442 nan 8.250 nan 0.000 0.504 533 F N -0.352 119.593 119.950 -0.009 0.000 2.443 533 F HA 0.281 4.808 4.527 -0.000 0.000 0.335 533 F C 1.433 177.229 175.800 -0.006 0.000 1.104 533 F CA -1.200 56.795 58.000 -0.008 0.000 1.013 533 F CB 1.385 40.379 39.000 -0.010 0.000 1.136 533 F HN -0.144 nan 8.300 nan 0.000 0.470 534 A N 1.648 124.579 122.820 0.186 0.000 1.927 534 A HA -0.188 4.132 4.320 -0.000 0.000 0.220 534 A C 1.698 179.333 177.584 0.085 0.000 1.185 534 A CA 1.781 53.876 52.037 0.097 0.000 0.639 534 A CB -0.326 18.711 19.000 0.062 0.000 0.820 534 A HN 0.719 nan 8.150 nan 0.000 0.451 535 E N -0.493 119.765 120.200 0.097 0.000 2.476 535 E HA 0.156 4.506 4.350 -0.000 0.000 0.196 535 E C 0.618 177.280 176.600 0.104 0.000 1.029 535 E CA 0.201 56.644 56.400 0.071 0.000 0.896 535 E CB -0.135 29.584 29.700 0.033 0.000 1.012 535 E HN 0.727 nan 8.360 nan 0.000 0.475 536 Q N 0.664 120.565 119.800 0.169 0.000 1.802 536 Q HA -0.254 4.086 4.340 -0.000 0.000 0.387 536 Q C 0.579 176.698 176.000 0.198 0.000 0.822 536 Q CA 1.979 57.884 55.803 0.170 0.000 0.840 536 Q CB -1.282 27.507 28.738 0.085 0.000 3.553 536 Q HN 0.369 nan 8.270 nan 0.000 0.735 537 D N 0.405 120.889 120.400 0.140 0.000 2.363 537 D HA -0.035 4.605 4.640 -0.000 0.000 0.226 537 D C 0.573 176.926 176.300 0.087 0.000 1.020 537 D CA 1.005 55.090 54.000 0.143 0.000 0.892 537 D CB -0.683 40.228 40.800 0.185 0.000 0.900 537 D HN 0.404 nan 8.370 nan 0.000 0.531 538 N N -0.309 118.427 118.700 0.059 0.000 2.314 538 N HA 0.010 4.750 4.740 -0.000 0.000 0.200 538 N C -0.271 175.241 175.510 0.003 0.000 1.135 538 N CA -0.001 53.058 53.050 0.015 0.000 0.835 538 N CB 0.386 38.874 38.487 0.002 0.000 0.989 538 N HN -0.043 nan 8.380 nan 0.000 0.478 539 T N 1.005 115.567 114.554 0.014 0.000 2.930 539 T HA 0.096 4.446 4.350 -0.000 0.000 0.306 539 T C 0.352 175.003 174.700 -0.082 0.000 1.045 539 T CA -0.083 61.981 62.100 -0.060 0.000 1.134 539 T CB 1.482 70.260 68.868 -0.149 0.000 0.961 539 T HN -0.201 nan 8.240 nan 0.000 0.545 540 V N 5.347 125.203 119.914 -0.098 0.000 2.432 540 V HA 0.354 4.474 4.120 -0.000 0.000 0.275 540 V C 0.218 176.252 176.094 -0.100 0.000 1.043 540 V CA -0.509 61.745 62.300 -0.078 0.000 0.925 540 V CB 0.735 32.523 31.823 -0.059 0.000 0.985 540 V HN 0.633 nan 8.190 nan 0.000 0.466 541 L N 4.126 125.303 121.223 -0.077 0.000 2.331 541 L HA 0.754 5.093 4.340 -0.000 0.000 0.275 541 L C 0.833 177.674 176.870 -0.049 0.000 1.022 541 L CA -0.415 54.379 54.840 -0.077 0.000 0.812 541 L CB 1.662 43.680 42.059 -0.069 0.000 1.257 541 L HN 0.726 nan 8.230 nan 0.000 0.435 542 G N 0.314 109.088 108.800 -0.044 0.000 2.522 542 G HA2 0.338 4.298 3.960 -0.000 0.000 0.304 542 G HA3 0.338 4.298 3.960 -0.000 0.000 0.304 542 G C -0.578 174.317 174.900 -0.008 0.000 1.210 542 G CA -0.383 44.703 45.100 -0.023 0.000 0.960 542 G HN 0.653 nan 8.290 nan 0.000 0.497 543 E N -0.852 119.353 120.200 0.008 0.000 2.465 543 E HA 0.350 4.700 4.350 -0.000 0.000 0.260 543 E C 1.385 178.011 176.600 0.042 0.000 0.980 543 E CA 1.404 57.823 56.400 0.032 0.000 0.927 543 E CB 0.136 29.857 29.700 0.034 0.000 0.934 543 E HN 1.398 nan 8.360 nan 0.000 0.459 544 G N 2.944 111.783 108.800 0.065 0.000 2.267 544 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.257 544 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.257 544 G C 0.922 175.821 174.900 -0.001 0.000 0.998 544 G CA 0.370 45.508 45.100 0.063 0.000 0.620 544 G HN 1.738 nan 8.290 nan 0.000 0.529 545 G N -0.967 107.822 108.800 -0.018 0.000 2.412 545 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.297 545 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.297 545 G C 1.135 176.009 174.900 -0.043 0.000 0.965 545 G CA 0.828 45.900 45.100 -0.047 0.000 1.134 545 G HN 1.464 nan 8.290 nan 0.000 0.511 546 V N 0.440 120.339 119.914 -0.024 0.000 2.515 546 V HA -0.145 3.975 4.120 -0.000 0.000 0.250 546 V C 2.897 178.981 176.094 -0.016 0.000 1.058 546 V CA 2.832 65.126 62.300 -0.010 0.000 1.064 546 V CB -0.291 31.536 31.823 0.007 0.000 0.675 546 V HN 0.947 nan 8.190 nan 0.000 0.461 547 T N -2.807 111.730 114.554 -0.028 0.000 3.100 547 T HA 0.138 4.488 4.350 -0.000 0.000 0.253 547 T C 0.572 175.261 174.700 -0.018 0.000 1.118 547 T CA -0.073 62.012 62.100 -0.024 0.000 1.058 547 T CB -0.189 68.657 68.868 -0.036 0.000 0.953 547 T HN 0.085 nan 8.240 nan 0.000 0.515 548 L N 3.363 124.570 121.223 -0.027 0.000 2.464 548 L HA 0.413 4.753 4.340 -0.000 0.000 0.264 548 L C 1.063 177.917 176.870 -0.028 0.000 1.199 548 L CA -0.256 54.577 54.840 -0.013 0.000 0.818 548 L CB 0.908 42.947 42.059 -0.035 0.000 1.102 548 L HN 0.472 nan 8.230 nan 0.000 0.473 549 S N 0.083 115.765 115.700 -0.030 0.000 2.608 549 S HA 0.307 4.777 4.470 -0.000 0.000 0.261 549 S C 1.256 175.762 174.600 -0.156 0.000 1.314 549 S CA -0.178 57.985 58.200 -0.062 0.000 0.992 549 S CB 0.759 63.930 63.200 -0.049 0.000 0.935 549 S HN 0.768 nan 8.310 nan 0.000 0.564 550 G N 0.590 109.270 108.800 -0.199 0.000 2.418 550 G HA2 0.001 3.961 3.960 -0.000 0.000 0.217 550 G HA3 0.001 3.961 3.960 -0.000 0.000 0.217 550 G C 1.340 175.684 174.900 -0.926 0.000 1.158 550 G CA 0.579 45.402 45.100 -0.463 0.000 0.771 550 G HN 1.000 nan 8.290 nan 0.000 0.545 551 G N 0.034 108.411 108.800 -0.705 0.000 2.408 551 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.217 551 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.217 551 G C 1.797 176.512 174.900 -0.309 0.000 1.150 551 G CA 1.005 45.781 45.100 -0.540 0.000 0.776 551 G HN 0.511 nan 8.290 nan 0.000 0.542 552 Q N -0.227 119.445 119.800 -0.213 0.000 2.079 552 Q HA 0.003 4.343 4.340 -0.000 0.000 0.200 552 Q C 2.789 178.692 176.000 -0.163 0.000 0.974 552 Q CA 0.880 56.606 55.803 -0.128 0.000 0.840 552 Q CB -0.130 28.584 28.738 -0.040 0.000 0.898 552 Q HN 0.361 nan 8.270 nan 0.000 0.430 553 R N 0.215 120.582 120.500 -0.222 0.000 2.073 553 R HA -0.141 4.199 4.340 -0.000 0.000 0.234 553 R C 2.328 178.460 176.300 -0.280 0.000 1.134 553 R CA 1.217 57.171 56.100 -0.243 0.000 0.952 553 R CB -0.418 29.725 30.300 -0.262 0.000 0.850 553 R HN 0.233 nan 8.270 nan 0.000 0.433 554 A N 1.209 123.831 122.820 -0.330 0.000 1.883 554 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 554 A C 2.109 179.573 177.584 -0.199 0.000 1.186 554 A CA 1.464 53.344 52.037 -0.261 0.000 0.624 554 A CB -0.459 18.399 19.000 -0.236 0.000 0.822 554 A HN 0.255 nan 8.150 nan 0.000 0.444 555 R N -0.846 119.558 120.500 -0.160 0.000 2.081 555 R HA -0.064 4.276 4.340 -0.000 0.000 0.235 555 R C 2.023 178.253 176.300 -0.116 0.000 1.131 555 R CA 1.623 57.662 56.100 -0.101 0.000 0.960 555 R CB -0.481 29.780 30.300 -0.065 0.000 0.856 555 R HN 0.589 nan 8.270 nan 0.000 0.436 556 I N 0.323 120.810 120.570 -0.137 0.000 2.315 556 I HA -0.264 3.906 4.170 -0.000 0.000 0.248 556 I C 2.621 178.620 176.117 -0.196 0.000 1.117 556 I CA 1.438 62.657 61.300 -0.135 0.000 1.404 556 I CB -0.189 37.736 38.000 -0.126 0.000 1.071 556 I HN 0.208 nan 8.210 nan 0.000 0.419 557 S N 0.657 116.191 115.700 -0.277 0.000 2.446 557 S HA -0.058 4.412 4.470 -0.000 0.000 0.225 557 S C 2.080 176.515 174.600 -0.276 0.000 1.016 557 S CA 0.314 58.276 58.200 -0.398 0.000 0.943 557 S CB -0.277 62.592 63.200 -0.551 0.000 0.786 557 S HN 0.431 nan 8.310 nan 0.000 0.508 558 L N 1.306 122.409 121.223 -0.201 0.000 2.017 558 L HA -0.004 4.336 4.340 -0.000 0.000 0.208 558 L C 2.875 179.703 176.870 -0.070 0.000 1.073 558 L CA 1.850 56.611 54.840 -0.132 0.000 0.745 558 L CB -1.288 40.698 42.059 -0.122 0.000 0.894 558 L HN 0.504 nan 8.230 nan 0.000 0.432 559 A N 0.042 122.821 122.820 -0.068 0.000 1.940 559 A HA -0.285 4.035 4.320 -0.000 0.000 0.219 559 A C 2.395 180.006 177.584 0.045 0.000 1.176 559 A CA 1.867 53.893 52.037 -0.018 0.000 0.631 559 A CB -0.673 18.301 19.000 -0.043 0.000 0.814 559 A HN 0.517 nan 8.150 nan 0.000 0.446 560 R N -0.375 120.120 120.500 -0.008 0.000 2.073 560 R HA -0.125 4.215 4.340 -0.000 0.000 0.234 560 R C 2.325 178.704 176.300 0.132 0.000 1.134 560 R CA 1.559 57.685 56.100 0.044 0.000 0.952 560 R CB -0.464 29.769 30.300 -0.112 0.000 0.850 560 R HN 0.429 nan 8.270 nan 0.000 0.433 561 A N 0.167 123.031 122.820 0.074 0.000 1.940 561 A HA -0.108 4.212 4.320 -0.000 0.000 0.219 561 A C 2.219 179.973 177.584 0.283 0.000 1.176 561 A CA 1.673 53.809 52.037 0.164 0.000 0.631 561 A CB -0.372 18.690 19.000 0.103 0.000 0.814 561 A HN 0.266 nan 8.150 nan 0.000 0.446 562 V N -1.932 118.091 119.914 0.181 0.000 2.649 562 V HA -0.168 3.952 4.120 -0.000 0.000 0.248 562 V C 2.242 178.434 176.094 0.163 0.000 1.054 562 V CA 1.567 63.924 62.300 0.094 0.000 1.073 562 V CB -0.914 30.883 31.823 -0.042 0.000 0.699 562 V HN 0.684 nan 8.190 nan 0.000 0.463 563 Y N 1.933 122.289 120.300 0.094 0.000 2.165 563 Y HA -0.128 4.422 4.550 -0.000 0.000 0.286 563 Y C 1.628 177.617 175.900 0.148 0.000 1.155 563 Y CA 1.291 59.458 58.100 0.112 0.000 1.164 563 Y CB -0.113 38.428 38.460 0.135 0.000 0.978 563 Y HN 0.124 nan 8.280 nan 0.000 0.513 564 K N 2.164 122.692 120.400 0.213 0.000 2.491 564 K HA -0.136 4.184 4.320 -0.000 0.000 0.279 564 K C -0.802 175.866 176.600 0.112 0.000 1.026 564 K CA 0.298 56.663 56.287 0.129 0.000 1.070 564 K CB 0.029 32.643 32.500 0.190 0.000 0.887 564 K HN 0.150 nan 8.250 nan 0.000 0.481 565 D N 3.315 123.720 120.400 0.009 0.000 2.352 565 D HA 0.284 4.924 4.640 -0.000 0.000 0.245 565 D C -1.088 175.226 176.300 0.023 0.000 1.224 565 D CA -0.004 54.025 54.000 0.048 0.000 0.879 565 D CB 0.731 41.520 40.800 -0.018 0.000 1.057 565 D HN 0.578 nan 8.370 nan 0.000 0.491 566 A N 3.340 126.159 122.820 -0.002 0.000 2.485 566 A HA 0.405 4.725 4.320 -0.000 0.000 0.292 566 A C 0.641 178.135 177.584 -0.150 0.000 1.147 566 A CA -0.641 51.261 52.037 -0.226 0.000 0.750 566 A CB 1.269 19.924 19.000 -0.576 0.000 1.331 566 A HN 0.517 nan 8.150 nan 0.000 0.419 567 D N -0.970 119.354 120.400 -0.127 0.000 2.249 567 D HA 0.089 4.729 4.640 -0.000 0.000 0.205 567 D C -0.414 175.861 176.300 -0.042 0.000 0.962 567 D CA 1.223 55.203 54.000 -0.033 0.000 0.860 567 D CB 0.426 41.227 40.800 0.001 0.000 0.955 567 D HN 0.223 nan 8.370 nan 0.000 0.505 568 L N 0.439 121.548 121.223 -0.190 0.000 2.470 568 L HA 0.293 4.632 4.340 -0.000 0.000 0.268 568 L C -2.011 174.703 176.870 -0.260 0.000 0.964 568 L CA -0.793 53.982 54.840 -0.108 0.000 0.839 568 L CB 1.625 43.641 42.059 -0.072 0.000 1.276 568 L HN -0.236 nan 8.230 nan 0.000 0.403 569 Y N 5.416 125.748 120.300 0.053 0.000 2.331 569 Y HA 0.649 5.199 4.550 -0.000 0.000 0.338 569 Y C -0.474 175.482 175.900 0.092 0.000 0.976 569 Y CA -0.609 57.537 58.100 0.076 0.000 1.137 569 Y CB 1.580 40.077 38.460 0.062 0.000 1.172 569 Y HN 0.400 nan 8.280 nan 0.000 0.478 570 L N 5.381 126.754 121.223 0.250 0.000 2.298 570 L HA 0.448 4.788 4.340 -0.000 0.000 0.284 570 L C -1.163 175.870 176.870 0.273 0.000 1.013 570 L CA -0.751 54.247 54.840 0.263 0.000 0.824 570 L CB 1.011 43.245 42.059 0.291 0.000 1.221 570 L HN 0.402 nan 8.230 nan 0.000 0.418 571 L N 3.373 124.711 121.223 0.191 0.000 2.384 571 L HA 0.325 4.665 4.340 -0.000 0.000 0.261 571 L C -0.271 176.647 176.870 0.081 0.000 1.024 571 L CA -0.143 54.751 54.840 0.090 0.000 0.899 571 L CB 0.983 43.083 42.059 0.070 0.000 1.243 571 L HN 0.413 nan 8.230 nan 0.000 0.449 572 D N 1.993 122.437 120.400 0.074 0.000 2.422 572 D HA 0.188 4.828 4.640 -0.000 0.000 0.227 572 D C 0.272 176.586 176.300 0.023 0.000 1.190 572 D CA 0.302 54.363 54.000 0.100 0.000 0.905 572 D CB 0.452 41.365 40.800 0.190 0.000 1.034 572 D HN 0.474 nan 8.370 nan 0.000 0.507 573 S N 3.462 119.174 115.700 0.020 0.000 3.706 573 S HA -0.129 4.341 4.470 -0.000 0.000 0.363 573 S C -1.382 173.163 174.600 -0.091 0.000 0.999 573 S CA 0.333 58.532 58.200 -0.002 0.000 1.143 573 S CB -0.879 62.336 63.200 0.025 0.000 0.902 573 S HN 0.602 nan 8.310 nan 0.000 0.476 574 P HA -0.011 nan 4.420 nan 0.000 0.221 574 P C 0.323 177.452 177.300 -0.286 0.000 1.150 574 P CA 0.929 63.795 63.100 -0.389 0.000 0.800 574 P CB -0.152 31.075 31.700 -0.789 0.000 0.787 575 F N 0.566 120.590 119.950 0.124 0.000 2.560 575 F HA 0.507 5.034 4.527 -0.000 0.000 0.338 575 F C 1.562 177.356 175.800 -0.010 0.000 1.201 575 F CA -0.721 57.349 58.000 0.116 0.000 1.291 575 F CB -0.012 39.096 39.000 0.181 0.000 1.627 575 F HN -0.102 nan 8.300 nan 0.000 0.588 576 G N -0.399 108.366 108.800 -0.058 0.000 3.695 576 G HA2 0.166 4.126 3.960 -0.000 0.000 0.277 576 G HA3 0.166 4.126 3.960 -0.000 0.000 0.277 576 G C -0.179 174.366 174.900 -0.591 0.000 1.001 576 G CA 0.095 44.992 45.100 -0.337 0.000 0.837 576 G HN 0.240 nan 8.290 nan 0.000 0.492 577 Y N -0.745 119.570 120.300 0.025 0.000 2.593 577 Y HA 0.483 5.033 4.550 -0.000 0.000 0.330 577 Y C 1.567 177.453 175.900 -0.022 0.000 1.223 577 Y CA -0.905 57.196 58.100 0.002 0.000 1.350 577 Y CB 1.050 39.515 38.460 0.007 0.000 1.499 577 Y HN -0.186 nan 8.280 nan 0.000 0.554 578 L N 0.322 121.639 121.223 0.156 0.000 2.240 578 L HA -0.053 4.287 4.340 -0.000 0.000 0.211 578 L C 0.257 177.126 176.870 -0.002 0.000 1.106 578 L CA 0.696 55.560 54.840 0.040 0.000 0.793 578 L CB -0.298 41.787 42.059 0.043 0.000 0.927 578 L HN 0.666 nan 8.230 nan 0.000 0.446 579 D N 0.226 120.654 120.400 0.047 0.000 2.619 579 D HA -0.036 4.604 4.640 -0.000 0.000 0.224 579 D C 1.175 177.457 176.300 -0.030 0.000 1.133 579 D CA -0.013 53.997 54.000 0.018 0.000 1.017 579 D CB 0.788 41.621 40.800 0.055 0.000 1.077 579 D HN -0.068 nan 8.370 nan 0.000 0.503 580 V N 1.020 120.809 119.914 -0.208 0.000 2.548 580 V HA -0.170 3.950 4.120 -0.000 0.000 0.249 580 V C 1.516 177.455 176.094 -0.258 0.000 1.055 580 V CA 1.246 63.382 62.300 -0.274 0.000 1.065 580 V CB -0.590 30.984 31.823 -0.415 0.000 0.681 580 V HN 0.340 nan 8.190 nan 0.000 0.462 581 F N 0.488 120.444 119.950 0.011 0.000 2.134 581 F HA -0.156 4.371 4.527 -0.000 0.000 0.299 581 F C 2.592 178.393 175.800 0.003 0.000 1.097 581 F CA 1.834 59.834 58.000 0.000 0.000 1.264 581 F CB -1.223 37.776 39.000 -0.002 0.000 1.001 581 F HN 0.086 nan 8.300 nan 0.000 0.479 582 T N -0.382 114.275 114.554 0.172 0.000 2.720 582 T HA -0.191 4.159 4.350 -0.000 0.000 0.268 582 T C 1.701 176.451 174.700 0.084 0.000 1.037 582 T CA 1.593 63.757 62.100 0.107 0.000 1.144 582 T CB -0.333 68.587 68.868 0.087 0.000 0.864 582 T HN 0.337 nan 8.240 nan 0.000 0.444 583 E N 0.693 120.940 120.200 0.078 0.000 2.110 583 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 583 E C 2.315 178.837 176.600 -0.130 0.000 0.988 583 E CA 0.910 57.339 56.400 0.049 0.000 0.804 583 E CB -0.074 29.694 29.700 0.114 0.000 0.745 583 E HN 0.595 nan 8.360 nan 0.000 0.458 584 E N 0.730 120.906 120.200 -0.040 0.000 2.077 584 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 584 E C 2.148 178.762 176.600 0.023 0.000 0.989 584 E CA 1.070 57.470 56.400 0.000 0.000 0.800 584 E CB 0.019 29.754 29.700 0.059 0.000 0.746 584 E HN 0.278 nan 8.360 nan 0.000 0.452 585 Q N 0.044 119.860 119.800 0.027 0.000 2.079 585 Q HA -0.117 4.223 4.340 -0.000 0.000 0.200 585 Q C 2.359 178.350 176.000 -0.014 0.000 0.974 585 Q CA 1.152 56.961 55.803 0.011 0.000 0.840 585 Q CB 0.087 28.837 28.738 0.020 0.000 0.898 585 Q HN 0.152 nan 8.270 nan 0.000 0.430 586 V N 0.686 120.602 119.914 0.003 0.000 2.343 586 V HA -0.254 3.866 4.120 -0.000 0.000 0.247 586 V C 1.902 177.991 176.094 -0.010 0.000 1.051 586 V CA 1.851 64.178 62.300 0.046 0.000 1.036 586 V CB -0.614 31.347 31.823 0.231 0.000 0.654 586 V HN 0.351 nan 8.190 nan 0.000 0.451 587 F N 1.257 120.994 119.950 -0.355 0.000 2.126 587 F HA -0.231 4.296 4.527 -0.000 0.000 0.299 587 F C 2.534 178.213 175.800 -0.202 0.000 1.096 587 F CA 2.340 60.080 58.000 -0.434 0.000 1.255 587 F CB -0.054 38.499 39.000 -0.745 0.000 0.997 587 F HN 0.292 nan 8.300 nan 0.000 0.479 588 E N -0.405 119.614 120.200 -0.302 0.000 2.028 588 E HA -0.157 4.193 4.350 -0.000 0.000 0.190 588 E C 2.193 178.642 176.600 -0.252 0.000 0.984 588 E CA 1.486 57.696 56.400 -0.318 0.000 0.800 588 E CB -0.361 29.271 29.700 -0.113 0.000 0.758 588 E HN 0.367 nan 8.360 nan 0.000 0.448 589 S N -0.094 115.514 115.700 -0.153 0.000 2.368 589 S HA -0.138 4.332 4.470 -0.000 0.000 0.224 589 S C 2.010 176.531 174.600 -0.131 0.000 1.029 589 S CA 1.014 59.141 58.200 -0.121 0.000 0.988 589 S CB -0.292 62.860 63.200 -0.080 0.000 0.838 589 S HN 0.530 nan 8.310 nan 0.000 0.462 590 C N 0.688 119.917 119.300 -0.118 0.000 2.668 590 C HA 0.151 4.611 4.460 -0.000 0.000 0.283 590 C C 2.590 177.491 174.990 -0.149 0.000 1.317 590 C CA 0.350 59.309 59.018 -0.099 0.000 1.696 590 C CB -1.107 26.619 27.740 -0.023 0.000 2.138 590 C HN 0.356 nan 8.230 nan 0.000 0.520 591 V N 0.753 120.562 119.914 -0.174 0.000 2.307 591 V HA -0.199 3.921 4.120 -0.000 0.000 0.245 591 V C 2.601 178.496 176.094 -0.332 0.000 1.045 591 V CA 2.442 64.613 62.300 -0.216 0.000 1.024 591 V CB -0.959 30.790 31.823 -0.123 0.000 0.651 591 V HN 0.773 nan 8.190 nan 0.000 0.449 592 C N -0.596 118.396 119.300 -0.514 0.000 2.500 592 C HA -0.013 4.447 4.460 -0.000 0.000 0.279 592 C C 2.696 177.550 174.990 -0.228 0.000 1.288 592 C CA 0.585 59.363 59.018 -0.400 0.000 1.710 592 C CB -0.651 26.790 27.740 -0.497 0.000 2.052 592 C HN 0.535 nan 8.230 nan 0.000 0.488 593 K N 0.392 120.670 120.400 -0.204 0.000 2.054 593 K HA 0.056 4.376 4.320 -0.000 0.000 0.207 593 K C 1.892 178.424 176.600 -0.112 0.000 1.031 593 K CA 0.513 56.719 56.287 -0.135 0.000 0.952 593 K CB -0.624 31.804 32.500 -0.119 0.000 0.775 593 K HN 0.156 nan 8.250 nan 0.000 0.447 594 L N 1.357 122.509 121.223 -0.118 0.000 2.043 594 L HA -0.124 4.216 4.340 -0.000 0.000 0.212 594 L C 1.790 178.591 176.870 -0.116 0.000 1.075 594 L CA 1.827 56.603 54.840 -0.106 0.000 0.752 594 L CB -0.165 41.828 42.059 -0.110 0.000 0.891 594 L HN 0.213 nan 8.230 nan 0.000 0.432 595 M N -1.497 118.015 119.600 -0.147 0.000 2.453 595 M HA 0.202 4.682 4.480 -0.000 0.000 0.239 595 M C 1.889 178.125 176.300 -0.107 0.000 1.151 595 M CA 0.437 55.637 55.300 -0.166 0.000 0.989 595 M CB -0.105 32.350 32.600 -0.242 0.000 1.548 595 M HN 0.300 nan 8.290 nan 0.000 0.479 596 A N 1.569 124.336 122.820 -0.089 0.000 1.971 596 A HA -0.210 4.110 4.320 -0.000 0.000 0.222 596 A C 1.742 179.310 177.584 -0.026 0.000 1.182 596 A CA 2.009 54.010 52.037 -0.060 0.000 0.649 596 A CB -0.510 18.457 19.000 -0.055 0.000 0.818 596 A HN 0.517 nan 8.150 nan 0.000 0.458 597 N N -0.695 117.994 118.700 -0.018 0.000 2.230 597 N HA 0.097 4.837 4.740 -0.000 0.000 0.202 597 N C -0.556 174.975 175.510 0.035 0.000 1.119 597 N CA 0.276 53.332 53.050 0.009 0.000 0.851 597 N CB 0.445 38.938 38.487 0.010 0.000 0.990 597 N HN 0.256 nan 8.380 nan 0.000 0.497 598 K N 0.888 121.309 120.400 0.035 0.000 2.206 598 K HA 0.300 4.620 4.320 -0.000 0.000 0.264 598 K C -0.216 176.463 176.600 0.131 0.000 0.967 598 K CA -0.313 56.044 56.287 0.115 0.000 0.844 598 K CB 1.264 33.852 32.500 0.147 0.000 1.099 598 K HN -0.101 nan 8.250 nan 0.000 0.441 599 T N 4.643 119.286 114.554 0.148 0.000 2.871 599 T HA 0.046 4.396 4.350 -0.000 0.000 0.296 599 T C 0.480 175.293 174.700 0.187 0.000 0.998 599 T CA 0.203 62.382 62.100 0.132 0.000 1.162 599 T CB -0.015 68.914 68.868 0.103 0.000 0.947 599 T HN 0.477 nan 8.240 nan 0.000 0.536 600 R N 2.405 122.996 120.500 0.151 0.000 2.604 600 R HA 0.602 4.942 4.340 -0.000 0.000 0.281 600 R C -1.666 174.722 176.300 0.147 0.000 1.020 600 R CA -0.944 55.261 56.100 0.175 0.000 0.899 600 R CB 1.301 31.689 30.300 0.148 0.000 1.205 600 R HN 0.469 nan 8.270 nan 0.000 0.450 601 I N 3.424 124.085 120.570 0.152 0.000 2.362 601 I HA 0.278 4.448 4.170 -0.000 0.000 0.289 601 I C -0.798 175.415 176.117 0.160 0.000 0.994 601 I CA -1.129 60.257 61.300 0.143 0.000 1.158 601 I CB 1.814 39.881 38.000 0.112 0.000 1.315 601 I HN 0.463 nan 8.210 nan 0.000 0.451 602 L N 8.546 129.872 121.223 0.172 0.000 2.305 602 L HA 0.523 4.863 4.340 -0.000 0.000 0.284 602 L C -0.617 176.362 176.870 0.182 0.000 1.013 602 L CA -0.401 54.549 54.840 0.183 0.000 0.819 602 L CB 1.546 43.744 42.059 0.232 0.000 1.227 602 L HN 0.274 nan 8.230 nan 0.000 0.417 603 V N 4.513 124.523 119.914 0.160 0.000 2.461 603 V HA 0.605 4.725 4.120 -0.000 0.000 0.275 603 V C 0.424 176.619 176.094 0.170 0.000 1.047 603 V CA -0.057 62.336 62.300 0.154 0.000 0.955 603 V CB 0.949 32.852 31.823 0.133 0.000 0.988 603 V HN 0.910 nan 8.190 nan 0.000 0.471 604 T N 2.153 116.815 114.554 0.181 0.000 2.843 604 T HA 0.452 4.802 4.350 -0.000 0.000 0.302 604 T C 0.197 174.979 174.700 0.137 0.000 1.232 604 T CA 0.148 62.370 62.100 0.204 0.000 1.009 604 T CB 2.000 71.064 68.868 0.327 0.000 1.254 604 T HN 0.758 nan 8.240 nan 0.000 0.504 605 S N 1.122 116.878 115.700 0.093 0.000 2.754 605 S HA 0.446 4.916 4.470 -0.000 0.000 0.247 605 S C -0.085 174.572 174.600 0.096 0.000 1.031 605 S CA -0.637 57.626 58.200 0.105 0.000 1.014 605 S CB -0.183 63.068 63.200 0.085 0.000 0.918 605 S HN 0.572 nan 8.310 nan 0.000 0.519 606 K N 0.939 121.274 120.400 -0.107 0.000 2.182 606 K HA 0.474 4.794 4.320 -0.000 0.000 0.262 606 K C 0.452 176.893 176.600 -0.266 0.000 0.957 606 K CA -0.819 55.302 56.287 -0.276 0.000 0.842 606 K CB 1.112 33.100 32.500 -0.852 0.000 1.099 606 K HN 0.025 nan 8.250 nan 0.000 0.438 607 M N 1.262 120.769 119.600 -0.154 0.000 2.349 607 M HA -0.080 4.400 4.480 -0.000 0.000 0.266 607 M C 1.763 177.944 176.300 -0.199 0.000 1.076 607 M CA 1.358 56.567 55.300 -0.151 0.000 1.126 607 M CB -0.636 31.852 32.600 -0.186 0.000 1.392 607 M HN 0.671 nan 8.290 nan 0.000 0.440 608 E N 0.600 120.653 120.200 -0.245 0.000 2.097 608 E HA -0.218 4.132 4.350 -0.000 0.000 0.196 608 E C 1.682 178.177 176.600 -0.176 0.000 1.000 608 E CA 1.930 58.203 56.400 -0.212 0.000 0.804 608 E CB -0.325 29.273 29.700 -0.169 0.000 0.740 608 E HN 0.666 nan 8.360 nan 0.000 0.454 609 H N -1.232 117.586 119.070 -0.419 0.000 2.423 609 H HA -0.057 4.499 4.556 -0.000 0.000 0.297 609 H C 1.821 177.084 175.328 -0.108 0.000 1.075 609 H CA 0.618 56.408 56.048 -0.431 0.000 1.342 609 H CB 0.156 29.622 29.762 -0.494 0.000 1.395 609 H HN 0.130 nan 8.280 nan 0.000 0.530 610 L N 0.592 121.818 121.223 0.005 0.000 2.056 610 L HA -0.125 4.215 4.340 -0.000 0.000 0.207 610 L C 2.628 179.368 176.870 -0.217 0.000 1.078 610 L CA 1.347 56.202 54.840 0.026 0.000 0.749 610 L CB -0.495 41.638 42.059 0.123 0.000 0.901 610 L HN 0.166 nan 8.230 nan 0.000 0.433 611 R N -0.099 120.047 120.500 -0.589 0.000 2.105 611 R HA -0.156 4.184 4.340 -0.000 0.000 0.239 611 R C 1.646 177.730 176.300 -0.359 0.000 1.135 611 R CA 1.300 56.807 56.100 -0.988 0.000 0.967 611 R CB 0.046 29.849 30.300 -0.829 0.000 0.861 611 R HN 0.212 nan 8.270 nan 0.000 0.442 612 K N -0.125 120.223 120.400 -0.087 0.000 2.404 612 K HA 0.168 4.488 4.320 -0.000 0.000 0.194 612 K C 0.290 176.951 176.600 0.101 0.000 1.023 612 K CA 0.358 56.682 56.287 0.062 0.000 1.094 612 K CB 0.807 33.447 32.500 0.234 0.000 0.841 612 K HN 0.166 nan 8.250 nan 0.000 0.523 613 A N 1.733 124.615 122.820 0.103 0.000 2.351 613 A HA 0.077 4.397 4.320 -0.000 0.000 0.257 613 A C 0.645 178.292 177.584 0.105 0.000 1.087 613 A CA -0.248 51.868 52.037 0.132 0.000 0.798 613 A CB 0.393 19.485 19.000 0.154 0.000 1.033 613 A HN 0.091 nan 8.150 nan 0.000 0.488 614 D N 0.374 120.833 120.400 0.098 0.000 2.194 614 D HA 0.021 4.661 4.640 -0.000 0.000 0.204 614 D C 0.098 176.446 176.300 0.080 0.000 0.964 614 D CA 1.198 55.247 54.000 0.082 0.000 0.846 614 D CB 0.256 41.098 40.800 0.070 0.000 0.962 614 D HN 0.391 nan 8.370 nan 0.000 0.490 615 K N 0.346 120.804 120.400 0.097 0.000 2.508 615 K HA 0.561 4.881 4.320 -0.000 0.000 0.260 615 K C -0.597 176.082 176.600 0.131 0.000 0.949 615 K CA -0.614 55.711 56.287 0.064 0.000 0.834 615 K CB 2.934 35.479 32.500 0.075 0.000 1.365 615 K HN -0.115 nan 8.250 nan 0.000 0.437 616 I N 1.833 122.475 120.570 0.120 0.000 2.545 616 I HA 0.395 4.564 4.170 -0.000 0.000 0.292 616 I C -0.773 175.499 176.117 0.259 0.000 1.040 616 I CA -0.974 60.467 61.300 0.235 0.000 1.068 616 I CB 2.085 40.301 38.000 0.360 0.000 1.251 616 I HN 0.197 nan 8.210 nan 0.000 0.424 617 L N 7.088 128.484 121.223 0.289 0.000 2.381 617 L HA 0.625 4.965 4.340 -0.000 0.000 0.274 617 L C -1.173 175.846 176.870 0.248 0.000 0.988 617 L CA -0.584 54.430 54.840 0.291 0.000 0.824 617 L CB 1.862 44.066 42.059 0.242 0.000 1.263 617 L HN 0.566 nan 8.230 nan 0.000 0.410 618 I N 5.251 125.981 120.570 0.267 0.000 2.378 618 I HA 0.303 4.473 4.170 -0.000 0.000 0.291 618 I C -0.792 175.448 176.117 0.205 0.000 0.992 618 I CA -0.810 60.610 61.300 0.200 0.000 1.154 618 I CB 1.922 39.999 38.000 0.129 0.000 1.315 618 I HN 0.332 nan 8.210 nan 0.000 0.448 619 L N 6.027 127.348 121.223 0.163 0.000 2.322 619 L HA 0.515 4.855 4.340 -0.000 0.000 0.279 619 L C -0.550 176.454 176.870 0.224 0.000 1.036 619 L CA -0.469 54.475 54.840 0.173 0.000 0.807 619 L CB 0.894 43.032 42.059 0.132 0.000 1.226 619 L HN 0.477 nan 8.230 nan 0.000 0.433 620 H N 2.291 121.423 119.070 0.103 0.000 3.149 620 H HA 0.308 4.864 4.556 -0.000 0.000 0.334 620 H C -0.713 174.675 175.328 0.100 0.000 1.000 620 H CA -0.703 55.398 56.048 0.088 0.000 1.415 620 H CB 0.760 30.568 29.762 0.077 0.000 1.819 620 H HN 0.523 nan 8.280 nan 0.000 0.486 621 Q N 3.528 123.234 119.800 -0.157 0.000 2.447 621 Q HA -0.168 4.172 4.340 -0.000 0.000 0.348 621 Q C 1.138 177.132 176.000 -0.011 0.000 1.421 621 Q CA 1.794 57.519 55.803 -0.130 0.000 0.978 621 Q CB -1.393 27.171 28.738 -0.289 0.000 1.191 621 Q HN 1.307 nan 8.270 nan 0.000 0.371 622 G N -1.386 107.436 108.800 0.038 0.000 2.184 622 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.264 622 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.264 622 G C 0.205 175.114 174.900 0.015 0.000 0.975 622 G CA 0.364 45.480 45.100 0.027 0.000 0.642 622 G HN 0.804 nan 8.290 nan 0.000 0.536 623 S N -0.861 114.868 115.700 0.048 0.000 2.542 623 S HA 0.667 5.137 4.470 -0.000 0.000 0.293 623 S C 0.165 174.831 174.600 0.111 0.000 1.089 623 S CA 0.549 58.786 58.200 0.061 0.000 0.961 623 S CB 1.726 64.968 63.200 0.071 0.000 1.062 623 S HN 0.962 nan 8.310 nan 0.000 0.483 624 S N 3.271 119.020 115.700 0.081 0.000 2.423 624 S HA 0.158 4.628 4.470 -0.000 0.000 0.302 624 S C 0.610 175.303 174.600 0.154 0.000 1.143 624 S CA -0.309 57.954 58.200 0.105 0.000 1.080 624 S CB -0.394 62.826 63.200 0.033 0.000 1.081 624 S HN 0.766 nan 8.310 nan 0.000 0.522 625 Y N 5.631 125.990 120.300 0.098 0.000 2.242 625 Y HA 0.204 4.754 4.550 -0.000 0.000 0.291 625 Y C 0.130 176.121 175.900 0.152 0.000 1.137 625 Y CA 1.030 59.195 58.100 0.107 0.000 1.181 625 Y CB 0.244 38.748 38.460 0.073 0.000 0.989 625 Y HN 0.711 nan 8.280 nan 0.000 0.527 626 F N -0.158 119.844 119.950 0.087 0.000 2.654 626 F HA 0.328 4.855 4.527 -0.000 0.000 0.314 626 F C -2.328 173.549 175.800 0.128 0.000 1.116 626 F CA -1.411 56.598 58.000 0.015 0.000 1.017 626 F CB 0.758 39.742 39.000 -0.026 0.000 1.285 626 F HN -0.194 nan 8.300 nan 0.000 0.448 627 Y N 5.377 125.043 120.300 -1.056 0.000 2.354 627 Y HA 0.792 5.342 4.550 -0.000 0.000 0.330 627 Y C -0.563 174.677 175.900 -1.099 0.000 1.011 627 Y CA -0.187 57.438 58.100 -0.791 0.000 1.099 627 Y CB 1.744 39.997 38.460 -0.344 0.000 1.179 627 Y HN 1.032 nan 8.280 nan 0.000 0.442 628 G N 2.303 110.216 108.800 -1.478 0.000 2.323 628 G HA2 0.369 4.329 3.960 -0.000 0.000 0.291 628 G HA3 0.369 4.329 3.960 -0.000 0.000 0.291 628 G C -0.943 173.815 174.900 -0.236 0.000 1.278 628 G CA -0.324 44.256 45.100 -0.867 0.000 0.860 628 G HN 0.834 nan 8.290 nan 0.000 0.504 629 T N -1.879 112.677 114.554 0.002 0.000 2.824 629 T HA 0.491 4.841 4.350 -0.000 0.000 0.277 629 T C 1.132 175.993 174.700 0.269 0.000 0.975 629 T CA 0.249 62.423 62.100 0.124 0.000 0.966 629 T CB 1.232 70.151 68.868 0.084 0.000 1.054 629 T HN 0.851 nan 8.240 nan 0.000 0.533 630 F N 0.388 120.392 119.950 0.090 0.000 2.186 630 F HA 0.031 4.558 4.527 -0.000 0.000 0.299 630 F C 2.732 178.541 175.800 0.014 0.000 1.090 630 F CA 1.619 59.650 58.000 0.051 0.000 1.307 630 F CB -0.701 38.324 39.000 0.043 0.000 1.019 630 F HN 0.622 nan 8.300 nan 0.000 0.489 631 S N 0.041 115.755 115.700 0.023 0.000 2.355 631 S HA -0.206 4.264 4.470 -0.000 0.000 0.222 631 S C 1.942 176.479 174.600 -0.104 0.000 1.031 631 S CA 1.617 59.767 58.200 -0.084 0.000 0.993 631 S CB -0.424 62.786 63.200 0.016 0.000 0.859 631 S HN 0.569 nan 8.310 nan 0.000 0.453 632 E N 0.301 120.508 120.200 0.012 0.000 2.267 632 E HA -0.162 4.188 4.350 -0.000 0.000 0.197 632 E C 1.911 178.499 176.600 -0.020 0.000 0.998 632 E CA 1.046 57.493 56.400 0.077 0.000 0.830 632 E CB -0.196 29.621 29.700 0.196 0.000 0.751 632 E HN 0.407 nan 8.360 nan 0.000 0.491 633 L N 0.922 121.975 121.223 -0.285 0.000 2.072 633 L HA -0.160 4.180 4.340 -0.000 0.000 0.205 633 L C 1.996 178.567 176.870 -0.499 0.000 1.079 633 L CA 1.614 55.979 54.840 -0.792 0.000 0.752 633 L CB -0.078 41.462 42.059 -0.865 0.000 0.906 633 L HN 0.006 nan 8.230 nan 0.000 0.436 634 Q N -0.934 118.587 119.800 -0.464 0.000 2.224 634 Q HA -0.134 4.206 4.340 -0.000 0.000 0.203 634 Q C 2.119 177.984 176.000 -0.225 0.000 0.970 634 Q CA 1.626 57.213 55.803 -0.359 0.000 0.865 634 Q CB -0.178 28.324 28.738 -0.393 0.000 0.922 634 Q HN 0.741 nan 8.270 nan 0.000 0.445 635 S N -0.548 115.042 115.700 -0.183 0.000 2.499 635 S HA 0.117 4.587 4.470 -0.000 0.000 0.225 635 S C 1.734 176.280 174.600 -0.090 0.000 1.050 635 S CA -0.144 57.987 58.200 -0.115 0.000 0.928 635 S CB 0.023 63.175 63.200 -0.080 0.000 0.803 635 S HN 0.243 nan 8.310 nan 0.000 0.506 636 L N 0.222 121.394 121.223 -0.085 0.000 2.513 636 L HA 0.390 4.730 4.340 -0.000 0.000 0.222 636 L C 0.718 177.536 176.870 -0.087 0.000 1.096 636 L CA 0.109 54.925 54.840 -0.040 0.000 0.857 636 L CB 0.049 42.152 42.059 0.074 0.000 1.026 636 L HN 0.131 nan 8.230 nan 0.000 0.469 637 R N 0.458 120.855 120.500 -0.172 0.000 2.738 637 R HA 0.224 4.564 4.340 -0.000 0.000 0.280 637 R C -2.008 174.216 176.300 -0.126 0.000 1.456 637 R CA -1.303 54.711 56.100 -0.143 0.000 1.612 637 R CB 0.400 30.588 30.300 -0.185 0.000 1.286 637 R HN -0.016 nan 8.270 nan 0.000 0.660 638 P HA -0.113 nan 4.420 nan 0.000 0.219 638 P C 0.296 177.468 177.300 -0.214 0.000 1.150 638 P CA 0.986 63.987 63.100 -0.163 0.000 0.814 638 P CB 0.534 32.147 31.700 -0.145 0.000 0.787 639 D N -0.609 119.592 120.400 -0.331 0.000 2.103 639 D HA -0.108 4.532 4.640 -0.000 0.000 0.199 639 D C 1.882 177.891 176.300 -0.484 0.000 0.978 639 D CA 0.738 54.343 54.000 -0.658 0.000 0.829 639 D CB -1.006 38.908 40.800 -1.478 0.000 0.981 639 D HN 0.113 nan 8.370 nan 0.000 0.464 640 F N 2.088 121.828 119.950 -0.351 0.000 2.069 640 F HA -0.244 4.283 4.527 -0.000 0.000 0.298 640 F C 2.486 178.219 175.800 -0.112 0.000 1.113 640 F CA 1.547 59.506 58.000 -0.068 0.000 1.214 640 F CB -0.255 38.777 39.000 0.053 0.000 0.978 640 F HN -0.182 nan 8.300 nan 0.000 0.474 641 S N -0.656 115.057 115.700 0.021 0.000 2.370 641 S HA -0.241 4.229 4.470 -0.000 0.000 0.226 641 S C 2.249 176.740 174.600 -0.182 0.000 1.033 641 S CA 1.394 59.534 58.200 -0.101 0.000 1.011 641 S CB -0.709 62.411 63.200 -0.133 0.000 0.852 641 S HN 0.543 nan 8.310 nan 0.000 0.457 642 S N 0.941 116.538 115.700 -0.172 0.000 2.368 642 S HA -0.134 4.336 4.470 -0.000 0.000 0.224 642 S C 1.907 176.418 174.600 -0.148 0.000 1.029 642 S CA 1.613 59.723 58.200 -0.150 0.000 0.988 642 S CB -0.256 62.859 63.200 -0.142 0.000 0.838 642 S HN 0.346 nan 8.310 nan 0.000 0.462 643 K N 1.184 121.494 120.400 -0.151 0.000 2.002 643 K HA 0.055 4.375 4.320 -0.000 0.000 0.209 643 K C 1.920 178.434 176.600 -0.143 0.000 1.048 643 K CA 1.654 57.874 56.287 -0.113 0.000 0.930 643 K CB -0.965 31.531 32.500 -0.007 0.000 0.714 643 K HN 0.392 nan 8.250 nan 0.000 0.438 644 L N 0.057 121.089 121.223 -0.317 0.000 2.093 644 L HA -0.063 4.277 4.340 -0.000 0.000 0.208 644 L C 2.047 178.777 176.870 -0.233 0.000 1.085 644 L CA 1.032 55.634 54.840 -0.398 0.000 0.755 644 L CB -0.328 41.277 42.059 -0.757 0.000 0.904 644 L HN 0.204 nan 8.230 nan 0.000 0.435 645 M N -0.994 118.507 119.600 -0.166 0.000 2.618 645 M HA 0.126 4.606 4.480 -0.000 0.000 0.240 645 M C 2.054 178.324 176.300 -0.049 0.000 1.123 645 M CA 0.514 55.768 55.300 -0.077 0.000 1.060 645 M CB -1.594 30.983 32.600 -0.039 0.000 1.535 645 M HN 0.198 nan 8.290 nan 0.000 0.507 646 G N -0.994 107.753 108.800 -0.087 0.000 2.598 646 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.215 646 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.215 646 G C 0.158 174.970 174.900 -0.147 0.000 1.131 646 G CA 0.001 45.016 45.100 -0.142 0.000 0.785 646 G HN 0.323 nan 8.290 nan 0.000 0.539 647 Y N 0.678 120.974 120.300 -0.006 0.000 2.301 647 Y HA 0.225 4.775 4.550 -0.000 0.000 0.325 647 Y C 1.246 177.149 175.900 0.006 0.000 1.203 647 Y CA -0.819 57.313 58.100 0.054 0.000 1.255 647 Y CB 1.231 39.764 38.460 0.123 0.000 1.232 647 Y HN -0.040 nan 8.280 nan 0.000 0.501 648 D N 0.508 121.015 120.400 0.178 0.000 2.123 648 D HA -0.086 4.554 4.640 -0.000 0.000 0.200 648 D C 0.811 177.134 176.300 0.039 0.000 0.976 648 D CA 1.782 55.836 54.000 0.089 0.000 0.831 648 D CB -0.005 40.848 40.800 0.087 0.000 0.974 648 D HN 0.634 nan 8.370 nan 0.000 0.469 649 T N -2.180 112.363 114.554 -0.017 0.000 3.823 649 T HA 0.147 4.497 4.350 -0.000 0.000 0.261 649 T C 0.796 175.153 174.700 -0.571 0.000 0.983 649 T CA -0.649 61.357 62.100 -0.157 0.000 1.151 649 T CB -0.932 67.898 68.868 -0.063 0.000 1.062 649 T HN -0.079 nan 8.240 nan 0.000 0.542 650 F N 2.682 122.135 119.950 -0.829 0.000 2.120 650 F HA -0.136 4.391 4.527 -0.000 0.000 0.300 650 F C 1.348 176.595 175.800 -0.922 0.000 1.095 650 F CA 1.712 58.901 58.000 -1.350 0.000 1.249 650 F CB -0.006 38.583 39.000 -0.686 0.000 0.995 650 F HN 0.231 nan 8.300 nan 0.000 0.480 651 D N -0.241 119.955 120.400 -0.339 0.000 2.348 651 D HA -0.113 4.527 4.640 -0.000 0.000 0.216 651 D C 1.745 177.841 176.300 -0.340 0.000 0.970 651 D CA 0.884 54.715 54.000 -0.282 0.000 0.889 651 D CB -0.217 40.467 40.800 -0.192 0.000 0.912 651 D HN 0.523 nan 8.370 nan 0.000 0.524 652 Q N -0.943 118.632 119.800 -0.376 0.000 2.319 652 Q HA 0.155 4.495 4.340 -0.000 0.000 0.202 652 Q C 0.238 176.172 176.000 -0.111 0.000 0.896 652 Q CA -0.260 55.392 55.803 -0.251 0.000 0.942 652 Q CB 0.481 29.110 28.738 -0.181 0.000 1.083 652 Q HN 0.292 nan 8.270 nan 0.000 0.510 653 F N 1.413 121.163 119.950 -0.333 0.000 2.485 653 F HA 0.005 4.532 4.527 -0.000 0.000 0.327 653 F C 1.556 177.166 175.800 -0.318 0.000 1.203 653 F CA -0.622 57.166 58.000 -0.353 0.000 1.295 653 F CB 0.438 39.114 39.000 -0.539 0.000 1.191 653 F HN 0.006 nan 8.300 nan 0.000 0.588 654 T N -1.658 112.864 114.554 -0.054 0.000 2.856 654 T HA -0.009 4.341 4.350 -0.000 0.000 0.306 654 T C 0.857 175.476 174.700 -0.136 0.000 1.062 654 T CA -0.528 61.511 62.100 -0.101 0.000 1.083 654 T CB 1.262 70.072 68.868 -0.097 0.000 0.984 654 T HN 0.690 nan 8.240 nan 0.000 0.542 655 E N 0.585 120.704 120.200 -0.136 0.000 2.118 655 E HA -0.250 4.100 4.350 -0.000 0.000 0.195 655 E C 1.915 178.454 176.600 -0.103 0.000 0.992 655 E CA 2.114 58.435 56.400 -0.132 0.000 0.804 655 E CB -0.404 29.207 29.700 -0.149 0.000 0.741 655 E HN 0.904 nan 8.360 nan 0.000 0.458 656 E N -0.169 119.974 120.200 -0.094 0.000 2.028 656 E HA -0.267 4.083 4.350 -0.000 0.000 0.191 656 E C 2.285 178.837 176.600 -0.080 0.000 0.988 656 E CA 1.228 57.586 56.400 -0.069 0.000 0.799 656 E CB -0.207 29.456 29.700 -0.062 0.000 0.755 656 E HN 0.186 nan 8.360 nan 0.000 0.447 657 R N 0.639 121.067 120.500 -0.119 0.000 2.081 657 R HA -0.092 4.247 4.340 -0.000 0.000 0.235 657 R C 2.439 178.651 176.300 -0.146 0.000 1.131 657 R CA 1.701 57.710 56.100 -0.151 0.000 0.960 657 R CB -0.124 30.024 30.300 -0.254 0.000 0.856 657 R HN 0.131 nan 8.270 nan 0.000 0.436 658 R N -0.574 119.788 120.500 -0.229 0.000 2.094 658 R HA -0.088 4.252 4.340 -0.000 0.000 0.239 658 R C 2.365 178.695 176.300 0.050 0.000 1.137 658 R CA 1.985 57.903 56.100 -0.303 0.000 0.943 658 R CB -0.481 29.558 30.300 -0.435 0.000 0.850 658 R HN 0.181 nan 8.270 nan 0.000 0.433 659 S N 0.304 116.017 115.700 0.022 0.000 2.423 659 S HA -0.120 4.350 4.470 -0.000 0.000 0.231 659 S C 1.951 176.593 174.600 0.070 0.000 1.014 659 S CA 1.251 59.494 58.200 0.071 0.000 0.965 659 S CB -0.071 63.156 63.200 0.045 0.000 0.785 659 S HN 0.357 nan 8.310 nan 0.000 0.495 660 S N 1.488 117.209 115.700 0.036 0.000 2.355 660 S HA 0.012 4.482 4.470 -0.000 0.000 0.222 660 S C 1.785 176.419 174.600 0.057 0.000 1.031 660 S CA 0.794 59.013 58.200 0.031 0.000 0.993 660 S CB -0.380 62.818 63.200 -0.004 0.000 0.859 660 S HN 0.477 nan 8.310 nan 0.000 0.453 661 I N 1.210 121.835 120.570 0.091 0.000 2.226 661 I HA -0.168 4.002 4.170 -0.000 0.000 0.245 661 I C 2.301 178.491 176.117 0.122 0.000 1.100 661 I CA 1.008 62.395 61.300 0.145 0.000 1.374 661 I CB -0.370 37.792 38.000 0.270 0.000 1.057 661 I HN 0.306 nan 8.210 nan 0.000 0.413 662 L N 0.019 121.333 121.223 0.152 0.000 1.989 662 L HA -0.244 4.096 4.340 -0.000 0.000 0.211 662 L C 2.681 179.587 176.870 0.060 0.000 1.071 662 L CA 1.840 56.752 54.840 0.120 0.000 0.749 662 L CB -0.971 41.196 42.059 0.180 0.000 0.890 662 L HN 0.246 nan 8.230 nan 0.000 0.431 663 T N -0.895 113.687 114.554 0.047 0.000 2.665 663 T HA -0.249 4.101 4.350 -0.000 0.000 0.268 663 T C 1.771 176.449 174.700 -0.037 0.000 1.035 663 T CA 1.743 63.846 62.100 0.005 0.000 1.151 663 T CB -0.235 68.668 68.868 0.059 0.000 0.862 663 T HN 0.312 nan 8.240 nan 0.000 0.438 664 E N 0.356 120.553 120.200 -0.004 0.000 2.110 664 E HA -0.081 4.269 4.350 -0.000 0.000 0.193 664 E C 2.486 179.046 176.600 -0.067 0.000 0.988 664 E CA 1.347 57.732 56.400 -0.026 0.000 0.804 664 E CB -0.241 29.457 29.700 -0.003 0.000 0.745 664 E HN 0.393 nan 8.360 nan 0.000 0.458 665 T N 0.776 115.313 114.554 -0.028 0.000 2.777 665 T HA -0.098 4.252 4.350 -0.000 0.000 0.266 665 T C 1.540 176.259 174.700 0.032 0.000 1.040 665 T CA 0.558 62.665 62.100 0.012 0.000 1.141 665 T CB -0.102 68.773 68.868 0.012 0.000 0.868 665 T HN 0.002 nan 8.240 nan 0.000 0.444 666 L N 0.973 122.143 121.223 -0.088 0.000 2.083 666 L HA 0.099 4.439 4.340 -0.000 0.000 0.209 666 L C 2.473 179.172 176.870 -0.286 0.000 1.083 666 L CA 1.516 56.138 54.840 -0.362 0.000 0.752 666 L CB -0.831 40.796 42.059 -0.721 0.000 0.899 666 L HN 0.133 nan 8.230 nan 0.000 0.433 667 R N -1.305 119.072 120.500 -0.204 0.000 2.090 667 R HA -0.060 4.280 4.340 -0.000 0.000 0.228 667 R C 2.376 178.643 176.300 -0.056 0.000 1.110 667 R CA 0.829 56.907 56.100 -0.036 0.000 0.973 667 R CB 0.000 30.303 30.300 0.005 0.000 0.869 667 R HN 0.278 nan 8.270 nan 0.000 0.440 668 R N -0.491 119.884 120.500 -0.207 0.000 2.070 668 R HA -0.075 4.265 4.340 -0.000 0.000 0.232 668 R C 0.159 176.251 176.300 -0.346 0.000 1.138 668 R CA 1.088 56.932 56.100 -0.428 0.000 0.936 668 R CB -0.078 29.675 30.300 -0.911 0.000 0.839 668 R HN 0.045 nan 8.270 nan 0.000 0.429 669 F N 1.865 121.892 119.950 0.129 0.000 2.467 669 F HA 0.214 4.741 4.527 -0.000 0.000 0.349 669 F C 0.437 176.410 175.800 0.288 0.000 1.182 669 F CA -0.423 57.691 58.000 0.189 0.000 1.279 669 F CB -0.084 39.051 39.000 0.225 0.000 1.626 669 F HN 0.112 nan 8.300 nan 0.000 0.596 670 S N 0.000 115.900 115.700 0.333 0.000 2.498 670 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 670 S CA 0.000 58.381 58.200 0.301 0.000 1.107 670 S CB 0.000 63.329 63.200 0.215 0.000 0.593 670 S HN 0.000 nan 8.310 nan 0.000 0.517