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 1xf9_1_C DATA FIRST_RESID 388 DATA SEQUENCE STTGIIMENV TAFWEEGFGE LLEKXXXXXX XXXXXXXXXX XXFSHLCLVG DATA SEQUENCE NPVLKNINLN IEKGEMLAIT GSTGSGKTSL LMLILGELEA SEGIIKHSGR DATA SEQUENCE VSFCSQFSWI MPGTIKENII SGVSYDEYRY 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 0.000 174.634 174.600 0.057 0.000 1.055 388 S CA 0.000 58.224 58.200 0.040 0.000 1.107 388 S CB 0.000 63.218 63.200 0.031 0.000 0.593 389 T N -1.655 112.932 114.554 0.055 0.000 2.716 389 T HA 0.879 5.229 4.350 -0.000 0.000 0.286 389 T C -0.462 174.272 174.700 0.057 0.000 1.052 389 T CA -0.477 61.664 62.100 0.069 0.000 1.024 389 T CB 1.647 70.561 68.868 0.077 0.000 1.349 389 T HN 1.163 nan 8.240 nan 0.000 0.525 390 T N -1.241 113.350 114.554 0.062 0.000 2.896 390 T HA 0.715 5.065 4.350 -0.000 0.000 0.297 390 T C 0.011 174.750 174.700 0.064 0.000 1.108 390 T CA -0.146 61.992 62.100 0.063 0.000 1.004 390 T CB 1.176 70.089 68.868 0.076 0.000 1.159 390 T HN 1.141 nan 8.240 nan 0.000 0.499 391 G N 1.362 110.201 108.800 0.066 0.000 2.462 391 G HA2 0.712 4.672 3.960 -0.000 0.000 0.319 391 G HA3 0.712 4.672 3.960 -0.000 0.000 0.319 391 G C -1.272 173.676 174.900 0.080 0.000 1.171 391 G CA -0.637 44.502 45.100 0.065 0.000 0.920 391 G HN 0.852 nan 8.290 nan 0.000 0.499 392 I N 0.192 120.807 120.570 0.075 0.000 2.534 392 I HA 0.570 4.740 4.170 -0.000 0.000 0.288 392 I C -1.163 174.991 176.117 0.061 0.000 1.077 392 I CA -1.074 60.277 61.300 0.084 0.000 1.051 392 I CB 1.632 39.665 38.000 0.056 0.000 1.234 392 I HN 0.287 nan 8.210 nan 0.000 0.425 393 I N 7.673 128.276 120.570 0.054 0.000 2.509 393 I HA 0.488 4.658 4.170 -0.000 0.000 0.293 393 I C -0.833 175.280 176.117 -0.007 0.000 1.020 393 I CA -0.673 60.637 61.300 0.016 0.000 1.088 393 I CB 2.152 40.159 38.000 0.011 0.000 1.267 393 I HN 0.472 nan 8.210 nan 0.000 0.430 394 M N 5.324 124.894 119.600 -0.049 0.000 2.124 394 M HA 0.364 4.844 4.480 -0.000 0.000 0.280 394 M C -1.246 174.999 176.300 -0.091 0.000 0.954 394 M CA -0.417 54.841 55.300 -0.071 0.000 0.958 394 M CB 2.267 34.811 32.600 -0.094 0.000 1.611 394 M HN 0.476 nan 8.290 nan 0.000 0.449 395 E N 2.684 122.843 120.200 -0.070 0.000 2.129 395 E HA 0.223 4.573 4.350 -0.000 0.000 0.268 395 E C -0.275 176.286 176.600 -0.065 0.000 0.900 395 E CA -0.414 55.946 56.400 -0.066 0.000 0.755 395 E CB 1.153 30.827 29.700 -0.044 0.000 1.117 395 E HN 0.667 nan 8.360 nan 0.000 0.410 396 N N 2.402 121.059 118.700 -0.072 0.000 2.689 396 N HA -0.195 4.545 4.740 -0.000 0.000 0.263 396 N C -1.003 174.464 175.510 -0.071 0.000 0.987 396 N CA -0.056 52.956 53.050 -0.065 0.000 0.782 396 N CB -0.203 38.258 38.487 -0.043 0.000 0.903 396 N HN 0.118 nan 8.380 nan 0.000 0.547 397 V N 1.366 121.226 119.914 -0.090 0.000 2.509 397 V HA 0.392 4.512 4.120 -0.000 0.000 0.284 397 V C 0.731 176.742 176.094 -0.138 0.000 1.047 397 V CA 0.079 62.316 62.300 -0.105 0.000 0.952 397 V CB 1.880 33.640 31.823 -0.105 0.000 0.988 397 V HN 0.289 nan 8.190 nan 0.000 0.469 398 T N 3.657 118.102 114.554 -0.182 0.000 2.971 398 T HA 0.725 5.075 4.350 -0.000 0.000 0.304 398 T C -0.569 173.860 174.700 -0.451 0.000 1.038 398 T CA -0.326 61.588 62.100 -0.310 0.000 1.007 398 T CB 1.657 70.344 68.868 -0.302 0.000 1.055 398 T HN 0.959 nan 8.240 nan 0.000 0.451 399 A N 2.883 125.372 122.820 -0.552 0.000 2.393 399 A HA 0.912 5.232 4.320 -0.000 0.000 0.306 399 A C -1.355 175.831 177.584 -0.664 0.000 1.050 399 A CA -0.655 51.059 52.037 -0.537 0.000 0.724 399 A CB 0.861 19.631 19.000 -0.383 0.000 1.248 399 A HN 0.645 nan 8.150 nan 0.000 0.424 400 F N -0.191 119.698 119.950 -0.101 0.000 2.497 400 F HA 0.589 5.116 4.527 -0.000 0.000 0.331 400 F C -0.094 175.687 175.800 -0.031 0.000 1.060 400 F CA -0.515 57.482 58.000 -0.004 0.000 0.989 400 F CB 0.912 39.946 39.000 0.056 0.000 1.245 400 F HN 0.624 nan 8.300 nan 0.000 0.486 401 W N 2.002 123.436 121.300 0.223 0.000 2.251 401 W HA 0.271 4.931 4.660 -0.000 0.000 0.327 401 W C 0.056 176.650 176.519 0.125 0.000 1.361 401 W CA 0.127 57.583 57.345 0.184 0.000 1.234 401 W CB 0.167 29.768 29.460 0.237 0.000 1.212 401 W HN 0.202 nan 8.180 nan 0.000 0.557 402 E N 1.929 122.297 120.200 0.280 0.000 2.277 402 E HA 0.210 4.560 4.350 -0.000 0.000 0.266 402 E C -0.584 176.152 176.600 0.227 0.000 0.901 402 E CA -1.039 55.464 56.400 0.172 0.000 0.782 402 E CB 1.488 31.205 29.700 0.029 0.000 1.228 402 E HN 0.443 nan 8.360 nan 0.000 0.424 403 E N -0.047 120.247 120.200 0.157 0.000 2.437 403 E HA 0.222 4.572 4.350 -0.000 0.000 0.263 403 E C 0.858 177.530 176.600 0.120 0.000 1.030 403 E CA 1.007 57.491 56.400 0.139 0.000 0.934 403 E CB 0.383 30.135 29.700 0.086 0.000 0.943 403 E HN 0.802 nan 8.360 nan 0.000 0.444 404 G N 2.709 111.566 108.800 0.095 0.000 2.579 404 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.222 404 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.222 404 G C 0.772 175.696 174.900 0.040 0.000 1.201 404 G CA 0.329 45.460 45.100 0.052 0.000 0.710 404 G HN 0.593 nan 8.290 nan 0.000 0.516 405 F N 2.856 122.763 119.950 -0.071 0.000 2.111 405 F HA -0.049 4.478 4.527 -0.000 0.000 0.300 405 F C 2.450 178.117 175.800 -0.220 0.000 1.088 405 F CA 2.835 60.756 58.000 -0.132 0.000 1.243 405 F CB -0.726 38.189 39.000 -0.141 0.000 0.996 405 F HN 0.356 nan 8.300 nan 0.000 0.483 406 G N -0.448 108.118 108.800 -0.390 0.000 2.422 406 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.218 406 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.218 406 G C 1.465 175.821 174.900 -0.906 0.000 1.140 406 G CA 0.753 45.117 45.100 -1.227 0.000 0.775 406 G HN 0.387 nan 8.290 nan 0.000 0.545 407 E N 0.485 120.427 120.200 -0.429 0.000 2.072 407 E HA -0.082 4.268 4.350 -0.000 0.000 0.191 407 E C 2.428 178.931 176.600 -0.163 0.000 0.985 407 E CA 0.431 56.729 56.400 -0.171 0.000 0.801 407 E CB -0.792 28.867 29.700 -0.067 0.000 0.750 407 E HN 0.404 nan 8.360 nan 0.000 0.452 408 L N 0.978 122.088 121.223 -0.189 0.000 2.017 408 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 408 L C 2.351 179.102 176.870 -0.199 0.000 1.073 408 L CA 1.368 56.116 54.840 -0.154 0.000 0.745 408 L CB -0.587 41.411 42.059 -0.101 0.000 0.894 408 L HN 0.058 nan 8.230 nan 0.000 0.432 409 L N -0.618 120.382 121.223 -0.370 0.000 2.189 409 L HA -0.261 4.079 4.340 -0.000 0.000 0.214 409 L C 2.485 179.288 176.870 -0.112 0.000 1.097 409 L CA 1.455 56.109 54.840 -0.309 0.000 0.764 409 L CB -0.504 41.279 42.059 -0.460 0.000 0.900 409 L HN 0.452 nan 8.230 nan 0.000 0.436 410 E N -0.211 119.939 120.200 -0.084 0.000 2.107 410 E HA -0.102 4.248 4.350 -0.000 0.000 0.191 410 E C 0.788 177.362 176.600 -0.042 0.000 0.982 410 E CA 0.627 57.021 56.400 -0.010 0.000 0.809 410 E CB 0.164 29.881 29.700 0.029 0.000 0.756 410 E HN 0.494 nan 8.360 nan 0.000 0.459 431 S N -0.217 115.502 115.700 0.032 0.000 2.399 431 S HA -0.194 4.276 4.470 -0.000 0.000 0.231 431 S C 1.488 175.978 174.600 -0.185 0.000 1.022 431 S CA 1.966 60.118 58.200 -0.080 0.000 0.983 431 S CB -0.438 62.660 63.200 -0.170 0.000 0.803 431 S HN 0.494 nan 8.310 nan 0.000 0.480 432 H N 0.792 119.824 119.070 -0.065 0.000 2.395 432 H HA 0.161 4.717 4.556 -0.000 0.000 0.299 432 H C 1.932 177.202 175.328 -0.096 0.000 1.070 432 H CA 1.031 57.032 56.048 -0.078 0.000 1.356 432 H CB -0.129 29.571 29.762 -0.103 0.000 1.401 432 H HN 0.221 nan 8.280 nan 0.000 0.524 433 L N -0.660 120.507 121.223 -0.094 0.000 2.141 433 L HA -0.192 4.148 4.340 -0.000 0.000 0.209 433 L C 1.989 178.858 176.870 -0.002 0.000 1.094 433 L CA 0.636 55.343 54.840 -0.221 0.000 0.763 433 L CB -0.191 41.341 42.059 -0.879 0.000 0.908 433 L HN 0.469 nan 8.230 nan 0.000 0.437 434 C N -1.087 118.251 119.300 0.064 0.000 2.486 434 C HA -0.049 4.410 4.460 -0.000 0.000 0.279 434 C C 2.592 177.633 174.990 0.084 0.000 1.302 434 C CA -0.169 58.946 59.018 0.161 0.000 1.720 434 C CB -0.476 27.359 27.740 0.159 0.000 2.030 434 C HN 0.371 nan 8.230 nan 0.000 0.490 435 L N 0.858 122.098 121.223 0.029 0.000 2.046 435 L HA -0.067 4.273 4.340 -0.000 0.000 0.208 435 L C 2.489 179.373 176.870 0.023 0.000 1.077 435 L CA 1.761 56.605 54.840 0.008 0.000 0.747 435 L CB -0.741 41.300 42.059 -0.030 0.000 0.896 435 L HN 0.164 nan 8.230 nan 0.000 0.432 436 V N -0.274 119.666 119.914 0.043 0.000 2.626 436 V HA 0.018 4.138 4.120 -0.000 0.000 0.252 436 V C 1.643 177.762 176.094 0.041 0.000 1.067 436 V CA 1.102 63.429 62.300 0.045 0.000 1.081 436 V CB -1.124 30.733 31.823 0.057 0.000 0.686 436 V HN 0.703 nan 8.190 nan 0.000 0.468 437 G N 1.451 110.292 108.800 0.069 0.000 2.212 437 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.255 437 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.255 437 G C 0.086 175.095 174.900 0.183 0.000 1.062 437 G CA 0.338 45.461 45.100 0.037 0.000 0.815 437 G HN 0.527 nan 8.290 nan 0.000 0.497 438 N N 1.150 120.044 118.700 0.323 0.000 2.497 438 N HA 0.245 4.985 4.740 -0.000 0.000 0.268 438 N C -2.108 173.799 175.510 0.661 0.000 1.171 438 N CA -1.012 52.299 53.050 0.435 0.000 0.948 438 N CB 1.234 39.895 38.487 0.289 0.000 1.069 438 N HN 0.201 nan 8.380 nan 0.000 0.460 439 P HA -0.019 nan 4.420 nan 0.000 0.276 439 P C 0.685 178.062 177.300 0.129 0.000 1.243 439 P CA -0.116 63.055 63.100 0.119 0.000 0.768 439 P CB 1.591 33.273 31.700 -0.029 0.000 0.856 440 V N 4.638 124.526 119.914 -0.043 0.000 2.649 440 V HA 0.077 4.197 4.120 -0.000 0.000 0.248 440 V C 0.726 176.777 176.094 -0.071 0.000 1.054 440 V CA 1.245 63.503 62.300 -0.070 0.000 1.073 440 V CB -0.220 31.328 31.823 -0.459 0.000 0.699 440 V HN 0.382 nan 8.190 nan 0.000 0.463 441 L N 0.909 122.034 121.223 -0.164 0.000 2.436 441 L HA 0.530 4.870 4.340 -0.000 0.000 0.268 441 L C -0.762 175.998 176.870 -0.183 0.000 0.974 441 L CA -0.396 54.362 54.840 -0.136 0.000 0.826 441 L CB 2.020 43.990 42.059 -0.148 0.000 1.291 441 L HN -0.006 nan 8.230 nan 0.000 0.406 442 K N 3.195 123.530 120.400 -0.108 0.000 2.397 442 K HA 0.387 4.707 4.320 -0.000 0.000 0.253 442 K C -0.459 176.102 176.600 -0.066 0.000 0.932 442 K CA -0.556 55.671 56.287 -0.100 0.000 0.795 442 K CB 1.113 33.588 32.500 -0.041 0.000 1.159 442 K HN 0.575 nan 8.250 nan 0.000 0.424 443 N N 3.543 122.199 118.700 -0.074 0.000 2.686 443 N HA -0.203 4.537 4.740 -0.000 0.000 0.261 443 N C -0.698 174.770 175.510 -0.071 0.000 1.001 443 N CA 0.844 53.859 53.050 -0.059 0.000 0.764 443 N CB -0.799 37.670 38.487 -0.031 0.000 0.898 443 N HN 0.477 nan 8.380 nan 0.000 0.544 444 I N 0.879 121.393 120.570 -0.093 0.000 2.371 444 I HA 0.201 4.371 4.170 -0.000 0.000 0.290 444 I C 0.615 176.640 176.117 -0.154 0.000 1.028 444 I CA 0.044 61.276 61.300 -0.113 0.000 1.345 444 I CB 0.932 38.869 38.000 -0.105 0.000 1.407 444 I HN 0.078 nan 8.210 nan 0.000 0.501 445 N N 7.375 125.936 118.700 -0.231 0.000 2.295 445 N HA 0.714 5.454 4.740 -0.000 0.000 0.293 445 N C -1.238 173.887 175.510 -0.640 0.000 1.040 445 N CA -0.427 52.442 53.050 -0.301 0.000 0.840 445 N CB 2.992 41.350 38.487 -0.216 0.000 1.468 445 N HN 0.394 nan 8.380 nan 0.000 0.478 446 L N -0.040 120.851 121.223 -0.553 0.000 2.612 446 L HA 0.605 4.945 4.340 -0.000 0.000 0.256 446 L C -1.168 175.591 176.870 -0.185 0.000 0.949 446 L CA -0.789 53.590 54.840 -0.768 0.000 0.867 446 L CB 1.587 43.272 42.059 -0.622 0.000 1.417 446 L HN 0.334 nan 8.230 nan 0.000 0.414 447 N N 2.087 120.836 118.700 0.081 0.000 2.617 447 N HA 0.690 5.430 4.740 -0.000 0.000 0.263 447 N C -1.645 173.964 175.510 0.165 0.000 1.074 447 N CA -0.362 52.756 53.050 0.113 0.000 0.841 447 N CB 0.986 39.540 38.487 0.111 0.000 1.221 447 N HN 0.687 nan 8.380 nan 0.000 0.529 448 I N 2.255 122.898 120.570 0.121 0.000 2.339 448 I HA 0.323 4.493 4.170 -0.000 0.000 0.290 448 I C 0.477 176.644 176.117 0.084 0.000 0.994 448 I CA -0.626 60.744 61.300 0.117 0.000 1.191 448 I CB 1.188 39.257 38.000 0.115 0.000 1.343 448 I HN 0.437 nan 8.210 nan 0.000 0.458 449 E N 5.436 125.681 120.200 0.075 0.000 2.349 449 E HA 0.226 4.576 4.350 -0.000 0.000 0.262 449 E C -0.213 176.420 176.600 0.056 0.000 1.088 449 E CA -0.843 55.592 56.400 0.058 0.000 0.899 449 E CB 1.247 30.976 29.700 0.049 0.000 1.044 449 E HN 0.314 nan 8.360 nan 0.000 0.420 450 K N 0.403 120.833 120.400 0.049 0.000 2.466 450 K HA 0.041 4.361 4.320 -0.000 0.000 0.278 450 K C 0.881 177.506 176.600 0.042 0.000 1.048 450 K CA 0.974 57.289 56.287 0.048 0.000 1.088 450 K CB -0.040 32.485 32.500 0.041 0.000 0.884 450 K HN 0.897 nan 8.250 nan 0.000 0.478 451 G N 2.426 111.253 108.800 0.046 0.000 2.195 451 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.246 451 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.246 451 G C -0.029 174.890 174.900 0.031 0.000 0.984 451 G CA -0.162 44.958 45.100 0.033 0.000 0.633 451 G HN 0.637 nan 8.290 nan 0.000 0.525 452 E N 0.175 120.402 120.200 0.045 0.000 2.349 452 E HA 0.545 4.895 4.350 -0.000 0.000 0.262 452 E C 0.102 176.739 176.600 0.061 0.000 1.088 452 E CA -0.430 56.000 56.400 0.050 0.000 0.899 452 E CB 0.961 30.699 29.700 0.062 0.000 1.044 452 E HN 0.204 nan 8.360 nan 0.000 0.420 453 M N 3.192 122.831 119.600 0.065 0.000 2.181 453 M HA 0.237 4.717 4.480 -0.000 0.000 0.323 453 M C -1.720 174.650 176.300 0.117 0.000 1.004 453 M CA -1.023 54.328 55.300 0.085 0.000 0.941 453 M CB 0.977 33.617 32.600 0.066 0.000 1.579 453 M HN 0.375 nan 8.290 nan 0.000 0.427 454 L N 5.468 126.773 121.223 0.137 0.000 2.264 454 L HA 0.684 5.024 4.340 -0.000 0.000 0.289 454 L C -0.745 176.233 176.870 0.180 0.000 1.044 454 L CA 0.045 54.984 54.840 0.164 0.000 0.807 454 L CB 1.223 43.385 42.059 0.171 0.000 1.192 454 L HN 0.767 nan 8.230 nan 0.000 0.425 455 A N 7.085 130.022 122.820 0.195 0.000 2.252 455 A HA 0.619 4.939 4.320 -0.000 0.000 0.309 455 A C -0.387 177.322 177.584 0.208 0.000 1.285 455 A CA -0.411 51.751 52.037 0.209 0.000 0.900 455 A CB -0.156 18.972 19.000 0.213 0.000 1.157 455 A HN 0.721 nan 8.150 nan 0.000 0.536 456 I N 2.452 123.141 120.570 0.197 0.000 2.336 456 I HA 0.437 4.607 4.170 -0.000 0.000 0.292 456 I C 0.570 176.795 176.117 0.181 0.000 0.991 456 I CA -0.018 61.395 61.300 0.188 0.000 1.227 456 I CB 1.928 40.027 38.000 0.165 0.000 1.366 456 I HN 0.697 nan 8.210 nan 0.000 0.466 457 T N 3.440 118.103 114.554 0.182 0.000 2.654 457 T HA 0.915 5.265 4.350 -0.000 0.000 0.289 457 T C -0.506 174.298 174.700 0.173 0.000 1.062 457 T CA -0.060 62.145 62.100 0.175 0.000 1.041 457 T CB 2.003 70.982 68.868 0.185 0.000 1.417 457 T HN 0.950 nan 8.240 nan 0.000 0.510 458 G N 0.812 109.718 108.800 0.175 0.000 2.356 458 G HA2 0.386 4.346 3.960 -0.000 0.000 0.288 458 G HA3 0.386 4.346 3.960 -0.000 0.000 0.288 458 G C -0.440 174.565 174.900 0.175 0.000 1.302 458 G CA 0.092 45.296 45.100 0.174 0.000 0.887 458 G HN 1.345 nan 8.290 nan 0.000 0.521 459 S N -1.125 114.699 115.700 0.207 0.000 2.606 459 S HA 0.580 5.050 4.470 -0.000 0.000 0.257 459 S C 0.888 175.590 174.600 0.169 0.000 1.327 459 S CA 0.760 59.084 58.200 0.207 0.000 0.984 459 S CB 1.227 64.645 63.200 0.362 0.000 0.941 459 S HN 2.064 nan 8.310 nan 0.000 0.576 460 T N -1.405 113.231 114.554 0.137 0.000 2.913 460 T HA 0.469 4.819 4.350 -0.000 0.000 0.297 460 T C 1.351 176.118 174.700 0.112 0.000 1.029 460 T CA 0.426 62.592 62.100 0.110 0.000 1.104 460 T CB -0.232 68.687 68.868 0.084 0.000 0.964 460 T HN 2.165 nan 8.240 nan 0.000 0.532 461 G N 2.424 111.288 108.800 0.106 0.000 2.203 461 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.263 461 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.263 461 G C 0.800 175.767 174.900 0.111 0.000 1.012 461 G CA 0.864 46.031 45.100 0.112 0.000 0.749 461 G HN 1.609 nan 8.290 nan 0.000 0.512 462 S N -1.222 114.545 115.700 0.112 0.000 2.593 462 S HA 0.438 4.908 4.470 -0.000 0.000 0.217 462 S C 1.924 176.581 174.600 0.095 0.000 0.966 462 S CA 0.981 59.240 58.200 0.098 0.000 0.914 462 S CB 0.503 63.786 63.200 0.138 0.000 0.776 462 S HN 2.250 nan 8.310 nan 0.000 0.523 463 G N 1.512 110.371 108.800 0.098 0.000 2.168 463 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.197 463 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.197 463 G C 0.728 175.674 174.900 0.077 0.000 0.997 463 G CA 0.129 45.275 45.100 0.078 0.000 0.658 463 G HN 0.469 nan 8.290 nan 0.000 0.513 464 K N -0.091 120.366 120.400 0.096 0.000 1.991 464 K HA -0.073 4.247 4.320 -0.000 0.000 0.212 464 K C 2.436 179.098 176.600 0.103 0.000 1.049 464 K CA 1.888 58.237 56.287 0.104 0.000 0.932 464 K CB -0.507 32.064 32.500 0.119 0.000 0.717 464 K HN 0.246 nan 8.250 nan 0.000 0.441 465 T N 1.116 115.733 114.554 0.106 0.000 2.803 465 T HA -0.104 4.246 4.350 -0.000 0.000 0.269 465 T C 2.101 176.854 174.700 0.088 0.000 1.052 465 T CA 1.389 63.559 62.100 0.117 0.000 1.136 465 T CB -0.156 68.778 68.868 0.111 0.000 0.864 465 T HN 0.161 nan 8.240 nan 0.000 0.467 466 S N 0.945 116.692 115.700 0.078 0.000 2.402 466 S HA 0.011 4.481 4.470 -0.000 0.000 0.229 466 S C 1.855 176.489 174.600 0.058 0.000 1.021 466 S CA 0.391 58.665 58.200 0.124 0.000 0.974 466 S CB -0.337 62.939 63.200 0.126 0.000 0.800 466 S HN 0.289 nan 8.310 nan 0.000 0.484 467 L N 1.477 122.720 121.223 0.033 0.000 2.083 467 L HA 0.007 4.347 4.340 -0.000 0.000 0.209 467 L C 1.737 178.606 176.870 -0.002 0.000 1.083 467 L CA 1.580 56.422 54.840 0.003 0.000 0.752 467 L CB -0.829 41.244 42.059 0.023 0.000 0.899 467 L HN 0.175 nan 8.230 nan 0.000 0.433 468 L N -1.020 120.219 121.223 0.026 0.000 2.046 468 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 468 L C 2.456 179.263 176.870 -0.105 0.000 1.077 468 L CA 1.536 56.375 54.840 -0.001 0.000 0.747 468 L CB -1.005 41.112 42.059 0.098 0.000 0.896 468 L HN 0.266 nan 8.230 nan 0.000 0.432 469 M N -1.528 118.025 119.600 -0.078 0.000 2.159 469 M HA -0.172 4.308 4.480 -0.000 0.000 0.263 469 M C 2.307 178.547 176.300 -0.100 0.000 1.063 469 M CA 1.333 56.578 55.300 -0.091 0.000 1.110 469 M CB -1.178 31.492 32.600 0.117 0.000 1.374 469 M HN 0.216 nan 8.290 nan 0.000 0.411 470 L N 0.707 121.874 121.223 -0.094 0.000 2.012 470 L HA -0.146 4.194 4.340 -0.000 0.000 0.210 470 L C 2.209 179.046 176.870 -0.056 0.000 1.073 470 L CA 1.773 56.545 54.840 -0.112 0.000 0.748 470 L CB -0.640 41.353 42.059 -0.110 0.000 0.891 470 L HN 0.199 nan 8.230 nan 0.000 0.431 471 I N -1.248 119.298 120.570 -0.041 0.000 2.394 471 I HA -0.296 3.874 4.170 -0.000 0.000 0.251 471 I C 2.184 178.303 176.117 0.004 0.000 1.136 471 I CA 0.981 62.279 61.300 -0.003 0.000 1.425 471 I CB -0.247 37.682 38.000 -0.117 0.000 1.079 471 I HN 0.238 nan 8.210 nan 0.000 0.425 472 L N 0.451 121.623 121.223 -0.086 0.000 2.465 472 L HA 0.030 4.370 4.340 -0.000 0.000 0.224 472 L C 1.562 178.401 176.870 -0.053 0.000 1.145 472 L CA 0.758 55.536 54.840 -0.102 0.000 0.834 472 L CB -0.506 41.415 42.059 -0.231 0.000 0.944 472 L HN 0.529 nan 8.230 nan 0.000 0.451 473 G N -0.207 108.565 108.800 -0.047 0.000 2.137 473 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.237 473 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.237 473 G C 0.632 175.485 174.900 -0.078 0.000 1.002 473 G CA 0.197 45.266 45.100 -0.053 0.000 0.702 473 G HN 0.340 nan 8.290 nan 0.000 0.515 474 E N -1.331 118.812 120.200 -0.094 0.000 2.474 474 E HA 0.267 4.617 4.350 -0.000 0.000 0.194 474 E C 0.566 177.083 176.600 -0.139 0.000 1.041 474 E CA 0.189 56.545 56.400 -0.074 0.000 0.874 474 E CB 0.615 30.292 29.700 -0.039 0.000 0.914 474 E HN 0.571 nan 8.360 nan 0.000 0.498 475 L N 1.229 122.305 121.223 -0.245 0.000 2.470 475 L HA 0.308 4.648 4.340 -0.000 0.000 0.268 475 L C -0.890 175.796 176.870 -0.306 0.000 0.964 475 L CA -0.409 54.145 54.840 -0.477 0.000 0.839 475 L CB 1.899 43.500 42.059 -0.763 0.000 1.276 475 L HN -0.318 nan 8.230 nan 0.000 0.403 476 E N 3.104 123.145 120.200 -0.265 0.000 2.283 476 E HA 0.527 4.877 4.350 -0.000 0.000 0.278 476 E C -0.568 175.932 176.600 -0.166 0.000 1.027 476 E CA -0.367 55.931 56.400 -0.169 0.000 0.843 476 E CB 1.846 31.479 29.700 -0.113 0.000 1.062 476 E HN 0.715 nan 8.360 nan 0.000 0.401 477 A N 2.654 125.395 122.820 -0.130 0.000 2.350 477 A HA 0.182 4.502 4.320 -0.000 0.000 0.293 477 A C 1.091 178.631 177.584 -0.072 0.000 1.231 477 A CA -0.216 51.746 52.037 -0.125 0.000 0.883 477 A CB 0.115 19.051 19.000 -0.106 0.000 1.133 477 A HN 0.557 nan 8.150 nan 0.000 0.533 478 S N 1.875 117.544 115.700 -0.052 0.000 2.428 478 S HA -0.010 4.460 4.470 -0.000 0.000 0.230 478 S C 0.556 175.190 174.600 0.057 0.000 1.014 478 S CA 1.078 59.318 58.200 0.067 0.000 0.957 478 S CB -0.009 63.371 63.200 0.299 0.000 0.784 478 S HN 0.836 nan 8.310 nan 0.000 0.499 479 E N -1.005 119.192 120.200 -0.004 0.000 2.383 479 E HA 0.567 4.917 4.350 -0.000 0.000 0.275 479 E C -0.158 176.419 176.600 -0.039 0.000 0.918 479 E CA -0.430 55.969 56.400 -0.001 0.000 0.764 479 E CB 2.258 31.971 29.700 0.023 0.000 1.252 479 E HN 0.243 nan 8.360 nan 0.000 0.449 480 G N 0.929 109.711 108.800 -0.030 0.000 2.710 480 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.668 480 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.668 480 G C -0.981 173.894 174.900 -0.043 0.000 1.320 480 G CA -0.819 44.256 45.100 -0.041 0.000 0.860 480 G HN 0.417 nan 8.290 nan 0.000 0.538 481 I N 0.485 121.028 120.570 -0.045 0.000 2.433 481 I HA 0.635 4.805 4.170 -0.000 0.000 0.292 481 I C 0.217 176.307 176.117 -0.046 0.000 1.001 481 I CA -0.835 60.439 61.300 -0.044 0.000 1.119 481 I CB 1.957 39.936 38.000 -0.036 0.000 1.289 481 I HN 0.653 nan 8.210 nan 0.000 0.438 482 I N 6.399 126.939 120.570 -0.050 0.000 2.447 482 I HA 0.429 4.599 4.170 -0.000 0.000 0.287 482 I C -1.175 174.907 176.117 -0.059 0.000 1.023 482 I CA -0.415 60.862 61.300 -0.038 0.000 1.083 482 I CB 1.032 39.014 38.000 -0.030 0.000 1.245 482 I HN 0.607 nan 8.210 nan 0.000 0.434 483 K N 6.242 126.628 120.400 -0.024 0.000 2.324 483 K HA 0.682 5.002 4.320 -0.000 0.000 0.253 483 K C -1.480 175.149 176.600 0.049 0.000 0.932 483 K CA -0.733 55.527 56.287 -0.046 0.000 0.799 483 K CB 1.877 34.365 32.500 -0.020 0.000 1.154 483 K HN 0.788 nan 8.250 nan 0.000 0.425 484 H N -1.516 117.545 119.070 -0.014 0.000 2.929 484 H HA 0.335 4.891 4.556 -0.000 0.000 0.268 484 H C -1.729 173.593 175.328 -0.011 0.000 1.333 484 H CA -1.084 54.960 56.048 -0.008 0.000 1.422 484 H CB 0.286 30.044 29.762 -0.007 0.000 1.897 484 H HN 0.584 nan 8.280 nan 0.000 0.491 485 S N 0.979 116.801 115.700 0.203 0.000 2.671 485 S HA 0.914 5.384 4.470 -0.000 0.000 0.277 485 S C 0.451 175.129 174.600 0.131 0.000 1.165 485 S CA -0.340 57.928 58.200 0.114 0.000 0.822 485 S CB 1.604 64.822 63.200 0.030 0.000 1.150 485 S HN 2.324 nan 8.310 nan 0.000 0.479 486 G N 0.831 109.676 108.800 0.075 0.000 2.698 486 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.225 486 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.225 486 G C -0.887 174.034 174.900 0.036 0.000 1.345 486 G CA -0.748 44.380 45.100 0.045 0.000 0.871 486 G HN 0.893 nan 8.290 nan 0.000 0.540 487 R N -1.299 119.199 120.500 -0.003 0.000 2.582 487 R HA 0.562 4.902 4.340 -0.000 0.000 0.271 487 R C -0.149 176.098 176.300 -0.087 0.000 1.078 487 R CA -0.421 55.660 56.100 -0.033 0.000 1.127 487 R CB 1.178 31.449 30.300 -0.047 0.000 1.038 487 R HN 0.443 nan 8.270 nan 0.000 0.500 488 V N 0.914 120.773 119.914 -0.093 0.000 2.588 488 V HA 0.238 4.358 4.120 -0.000 0.000 0.304 488 V C -0.494 175.523 176.094 -0.130 0.000 1.042 488 V CA -0.604 61.612 62.300 -0.140 0.000 0.877 488 V CB 1.969 33.736 31.823 -0.094 0.000 0.996 488 V HN 0.762 nan 8.190 nan 0.000 0.425 489 S N 4.500 120.054 115.700 -0.244 0.000 2.456 489 S HA 0.699 5.169 4.470 -0.000 0.000 0.316 489 S C -1.183 173.469 174.600 0.086 0.000 1.089 489 S CA -0.395 57.730 58.200 -0.125 0.000 1.101 489 S CB 0.539 63.539 63.200 -0.334 0.000 0.995 489 S HN 0.547 nan 8.310 nan 0.000 0.468 490 F N 5.437 125.400 119.950 0.022 0.000 2.458 490 F HA 0.643 5.170 4.527 -0.000 0.000 0.336 490 F C -0.454 175.425 175.800 0.130 0.000 1.114 490 F CA -1.296 56.748 58.000 0.073 0.000 0.987 490 F CB 1.153 40.197 39.000 0.074 0.000 1.130 490 F HN 0.629 nan 8.300 nan 0.000 0.458 491 C N 7.652 126.635 119.300 -0.529 0.000 2.294 491 C HA 0.671 5.131 4.460 -0.000 0.000 0.319 491 C C 0.067 174.550 174.990 -0.845 0.000 1.164 491 C CA -0.276 58.442 59.018 -0.500 0.000 1.497 491 C CB -1.379 26.229 27.740 -0.220 0.000 2.061 491 C HN 0.967 nan 8.230 nan 0.000 0.438 492 S N 3.900 119.065 115.700 -0.891 0.000 2.608 492 S HA 0.107 4.576 4.470 -0.000 0.000 0.261 492 S C 1.004 175.540 174.600 -0.107 0.000 1.314 492 S CA 0.033 57.927 58.200 -0.510 0.000 0.992 492 S CB 0.774 63.977 63.200 0.004 0.000 0.935 492 S HN 0.921 nan 8.310 nan 0.000 0.564 493 Q N -0.251 119.586 119.800 0.063 0.000 2.167 493 Q HA 0.008 4.348 4.340 -0.000 0.000 0.202 493 Q C 0.083 176.174 176.000 0.152 0.000 0.970 493 Q CA 0.658 56.515 55.803 0.090 0.000 0.855 493 Q CB -0.059 28.753 28.738 0.123 0.000 0.911 493 Q HN 0.713 nan 8.270 nan 0.000 0.438 494 F N 1.215 121.227 119.950 0.103 0.000 2.420 494 F HA 0.294 4.821 4.527 -0.000 0.000 0.352 494 F C -0.773 175.132 175.800 0.176 0.000 1.108 494 F CA -0.723 57.361 58.000 0.141 0.000 1.162 494 F CB 1.140 40.230 39.000 0.149 0.000 1.118 494 F HN -0.249 nan 8.300 nan 0.000 0.510 495 S N 8.173 123.448 115.700 -0.709 0.000 2.409 495 S HA 0.152 4.622 4.470 -0.000 0.000 0.308 495 S C -0.618 173.494 174.600 -0.813 0.000 1.080 495 S CA -0.626 57.208 58.200 -0.610 0.000 1.081 495 S CB -0.329 62.640 63.200 -0.386 0.000 1.009 495 S HN 0.636 nan 8.310 nan 0.000 0.502 496 W N 3.603 124.524 121.300 -0.632 0.000 2.315 496 W HA 0.578 5.238 4.660 -0.000 0.000 0.316 496 W C -1.239 175.192 176.519 -0.146 0.000 1.211 496 W CA -1.227 55.930 57.345 -0.313 0.000 1.201 496 W CB -0.049 29.437 29.460 0.043 0.000 1.184 496 W HN 0.181 nan 8.180 nan 0.000 0.544 497 I N 6.059 126.692 120.570 0.105 0.000 2.410 497 I HA 0.251 4.421 4.170 -0.000 0.000 0.286 497 I C 0.377 176.589 176.117 0.158 0.000 1.009 497 I CA -1.587 59.726 61.300 0.020 0.000 1.111 497 I CB 1.537 39.515 38.000 -0.036 0.000 1.262 497 I HN 0.508 nan 8.210 nan 0.000 0.443 498 M N 6.599 126.304 119.600 0.175 0.000 2.342 498 M HA 0.640 5.120 4.480 -0.000 0.000 0.332 498 M C -2.577 173.774 176.300 0.084 0.000 1.166 498 M CA -1.665 53.747 55.300 0.186 0.000 1.086 498 M CB 0.557 33.310 32.600 0.255 0.000 1.541 498 M HN 0.125 nan 8.290 nan 0.000 0.462 499 P HA 0.307 nan 4.420 nan 0.000 0.262 499 P C -0.002 177.306 177.300 0.013 0.000 1.182 499 P CA 0.821 63.939 63.100 0.029 0.000 0.761 499 P CB 0.407 32.124 31.700 0.029 0.000 0.795 500 G N 1.041 109.834 108.800 -0.011 0.000 2.359 500 G HA2 0.228 4.188 3.960 -0.000 0.000 0.303 500 G HA3 0.228 4.188 3.960 -0.000 0.000 0.303 500 G C -0.470 174.403 174.900 -0.045 0.000 1.293 500 G CA -0.228 44.857 45.100 -0.026 0.000 0.964 500 G HN 0.633 nan 8.290 nan 0.000 0.531 501 T N -1.412 113.110 114.554 -0.054 0.000 2.754 501 T HA 0.550 4.900 4.350 -0.000 0.000 0.286 501 T C 1.868 176.534 174.700 -0.055 0.000 0.997 501 T CA 0.210 62.273 62.100 -0.061 0.000 0.982 501 T CB 0.802 69.631 68.868 -0.064 0.000 1.027 501 T HN 0.636 nan 8.240 nan 0.000 0.529 502 I N 0.519 121.065 120.570 -0.040 0.000 2.179 502 I HA -0.094 4.075 4.170 -0.000 0.000 0.242 502 I C 2.855 178.974 176.117 0.003 0.000 1.088 502 I CA 1.609 62.900 61.300 -0.015 0.000 1.357 502 I CB -0.421 37.599 38.000 0.034 0.000 1.051 502 I HN 0.812 nan 8.210 nan 0.000 0.409 503 K N 1.345 121.750 120.400 0.009 0.000 2.057 503 K HA -0.237 4.083 4.320 -0.000 0.000 0.207 503 K C 1.945 178.458 176.600 -0.144 0.000 1.049 503 K CA 1.737 57.998 56.287 -0.044 0.000 0.931 503 K CB -0.068 32.326 32.500 -0.177 0.000 0.714 503 K HN 0.283 nan 8.250 nan 0.000 0.440 504 E N 0.227 120.352 120.200 -0.125 0.000 2.153 504 E HA -0.142 4.208 4.350 -0.000 0.000 0.194 504 E C 1.895 178.452 176.600 -0.072 0.000 0.988 504 E CA 0.879 57.213 56.400 -0.110 0.000 0.811 504 E CB 0.054 29.705 29.700 -0.082 0.000 0.746 504 E HN 0.360 nan 8.360 nan 0.000 0.466 505 N N 0.267 118.928 118.700 -0.065 0.000 2.216 505 N HA -0.087 4.653 4.740 -0.000 0.000 0.183 505 N C 1.841 177.294 175.510 -0.095 0.000 1.017 505 N CA 0.783 53.787 53.050 -0.076 0.000 0.861 505 N CB 0.105 38.533 38.487 -0.098 0.000 0.986 505 N HN 0.190 nan 8.380 nan 0.000 0.428 506 I N 0.801 121.331 120.570 -0.067 0.000 2.286 506 I HA -0.185 3.985 4.170 -0.000 0.000 0.245 506 I C 2.018 178.093 176.117 -0.070 0.000 1.104 506 I CA 0.909 62.181 61.300 -0.046 0.000 1.397 506 I CB -0.060 37.976 38.000 0.060 0.000 1.072 506 I HN 0.031 nan 8.210 nan 0.000 0.417 507 I N -0.155 120.324 120.570 -0.151 0.000 2.333 507 I HA -0.186 3.984 4.170 -0.000 0.000 0.246 507 I C 1.772 177.922 176.117 0.055 0.000 1.106 507 I CA 0.627 61.841 61.300 -0.143 0.000 1.411 507 I CB -0.313 37.565 38.000 -0.203 0.000 1.082 507 I HN 0.345 nan 8.210 nan 0.000 0.420 508 S N 1.044 116.757 115.700 0.022 0.000 4.046 508 S HA -0.323 4.147 4.470 -0.000 0.000 0.572 508 S C 1.371 176.028 174.600 0.094 0.000 2.022 508 S CA 0.685 58.928 58.200 0.073 0.000 4.201 508 S CB -1.951 61.325 63.200 0.128 0.000 0.438 508 S HN 0.532 nan 8.310 nan 0.000 0.618 509 G N 1.098 109.972 108.800 0.124 0.000 3.375 509 G HA2 0.454 4.414 3.960 -0.000 0.000 0.247 509 G HA3 0.454 4.414 3.960 -0.000 0.000 0.247 509 G C -0.271 174.708 174.900 0.133 0.000 1.343 509 G CA 0.389 45.557 45.100 0.114 0.000 1.368 509 G HN 0.778 nan 8.290 nan 0.000 0.549 510 V N 0.423 120.444 119.914 0.178 0.000 2.735 510 V HA 0.372 4.492 4.120 -0.000 0.000 0.310 510 V C 0.474 176.717 176.094 0.248 0.000 1.061 510 V CA -1.121 61.310 62.300 0.218 0.000 0.913 510 V CB 1.851 33.854 31.823 0.300 0.000 1.005 510 V HN 0.418 nan 8.190 nan 0.000 0.428 511 S N 3.114 118.926 115.700 0.187 0.000 2.561 511 S HA 0.075 4.545 4.470 -0.000 0.000 0.294 511 S C -0.567 174.213 174.600 0.300 0.000 1.294 511 S CA 0.034 58.346 58.200 0.186 0.000 1.055 511 S CB -0.080 63.192 63.200 0.120 0.000 0.819 511 S HN 0.726 nan 8.310 nan 0.000 0.503 512 Y N 1.434 121.809 120.300 0.124 0.000 2.304 512 Y HA 0.442 4.992 4.550 -0.000 0.000 0.327 512 Y C -0.067 175.930 175.900 0.163 0.000 1.209 512 Y CA -0.694 57.482 58.100 0.127 0.000 1.299 512 Y CB 1.043 39.499 38.460 -0.007 0.000 1.249 512 Y HN 0.817 nan 8.280 nan 0.000 0.519 513 D N 4.770 124.836 120.400 -0.557 0.000 2.337 513 D HA 0.070 4.710 4.640 -0.000 0.000 0.238 513 D C 0.579 176.549 176.300 -0.549 0.000 1.331 513 D CA -0.225 53.542 54.000 -0.388 0.000 0.967 513 D CB 0.840 41.615 40.800 -0.041 0.000 1.382 513 D HN 0.777 nan 8.370 nan 0.000 0.549 514 E N 2.538 122.323 120.200 -0.693 0.000 2.132 514 E HA -0.350 4.000 4.350 -0.000 0.000 0.218 514 E C 1.207 177.826 176.600 0.031 0.000 1.058 514 E CA 2.004 58.256 56.400 -0.247 0.000 0.882 514 E CB -0.419 29.287 29.700 0.010 0.000 0.774 514 E HN 0.621 nan 8.360 nan 0.000 0.467 515 Y N 0.853 121.127 120.300 -0.044 0.000 2.145 515 Y HA -0.168 4.382 4.550 -0.000 0.000 0.286 515 Y C 2.581 178.498 175.900 0.029 0.000 1.145 515 Y CA 2.441 60.541 58.100 0.000 0.000 1.148 515 Y CB -0.420 38.033 38.460 -0.012 0.000 0.981 515 Y HN 0.036 nan 8.280 nan 0.000 0.507 516 R N -1.150 119.345 120.500 -0.009 0.000 2.096 516 R HA -0.239 4.101 4.340 -0.000 0.000 0.235 516 R C 2.264 178.627 176.300 0.105 0.000 1.127 516 R CA 1.765 57.846 56.100 -0.031 0.000 0.968 516 R CB -0.812 29.519 30.300 0.052 0.000 0.861 516 R HN 0.538 nan 8.270 nan 0.000 0.440 517 Y N 1.327 121.683 120.300 0.095 0.000 2.163 517 Y HA -0.124 4.426 4.550 -0.000 0.000 0.288 517 Y C 1.777 177.665 175.900 -0.021 0.000 1.136 517 Y CA 1.637 59.776 58.100 0.066 0.000 1.147 517 Y CB 0.014 38.473 38.460 -0.002 0.000 0.987 517 Y HN -0.076 nan 8.280 nan 0.000 0.509 518 K N -0.606 119.698 120.400 -0.159 0.000 2.148 518 K HA -0.150 4.170 4.320 -0.000 0.000 0.204 518 K C 2.497 178.921 176.600 -0.293 0.000 1.050 518 K CA 1.205 57.338 56.287 -0.257 0.000 0.942 518 K CB -0.287 32.163 32.500 -0.082 0.000 0.724 518 K HN 0.243 nan 8.250 nan 0.000 0.446 519 S N 0.602 116.098 115.700 -0.340 0.000 2.356 519 S HA -0.102 4.368 4.470 -0.000 0.000 0.223 519 S C 1.983 176.448 174.600 -0.226 0.000 1.032 519 S CA 0.983 58.974 58.200 -0.348 0.000 1.005 519 S CB -0.056 62.836 63.200 -0.513 0.000 0.867 519 S HN 0.059 nan 8.310 nan 0.000 0.449 520 V N 1.330 121.136 119.914 -0.181 0.000 2.427 520 V HA -0.076 4.044 4.120 -0.000 0.000 0.248 520 V C 2.399 178.387 176.094 -0.176 0.000 1.051 520 V CA 1.498 63.725 62.300 -0.122 0.000 1.048 520 V CB -0.533 31.296 31.823 0.009 0.000 0.666 520 V HN 0.393 nan 8.190 nan 0.000 0.456 521 V N 0.040 119.771 119.914 -0.306 0.000 2.407 521 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 521 V C 2.394 178.375 176.094 -0.189 0.000 1.055 521 V CA 2.300 64.420 62.300 -0.300 0.000 1.049 521 V CB -0.621 30.914 31.823 -0.479 0.000 0.662 521 V HN 0.558 nan 8.190 nan 0.000 0.455 522 K N 0.229 120.521 120.400 -0.180 0.000 2.062 522 K HA -0.105 4.215 4.320 -0.000 0.000 0.205 522 K C 2.221 178.762 176.600 -0.098 0.000 1.051 522 K CA 1.369 57.581 56.287 -0.126 0.000 0.941 522 K CB -0.282 32.144 32.500 -0.124 0.000 0.719 522 K HN 0.403 nan 8.250 nan 0.000 0.440 523 A N 0.660 123.417 122.820 -0.105 0.000 1.902 523 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 523 A C 2.103 179.657 177.584 -0.049 0.000 1.181 523 A CA 1.522 53.511 52.037 -0.081 0.000 0.623 523 A CB -0.747 18.198 19.000 -0.093 0.000 0.818 523 A HN 0.548 nan 8.150 nan 0.000 0.443 524 C N -0.119 119.151 119.300 -0.050 0.000 2.551 524 C HA 0.157 4.617 4.460 -0.000 0.000 0.284 524 C C 0.468 175.452 174.990 -0.009 0.000 1.329 524 C CA 0.080 59.090 59.018 -0.013 0.000 1.683 524 C CB -1.460 26.263 27.740 -0.028 0.000 1.730 524 C HN 0.671 nan 8.230 nan 0.000 0.591 525 Q N -0.912 118.870 119.800 -0.029 0.000 2.481 525 Q HA -0.213 4.127 4.340 -0.000 0.000 0.272 525 Q C 0.694 176.670 176.000 -0.039 0.000 1.157 525 Q CA 0.686 56.473 55.803 -0.027 0.000 0.935 525 Q CB -2.003 26.737 28.738 0.004 0.000 1.338 525 Q HN 0.669 nan 8.270 nan 0.000 0.494 526 L N -0.659 120.528 121.223 -0.059 0.000 2.446 526 L HA -0.092 4.248 4.340 -0.000 0.000 0.219 526 L C 2.334 179.160 176.870 -0.073 0.000 1.116 526 L CA 0.823 55.627 54.840 -0.060 0.000 0.844 526 L CB -0.065 41.954 42.059 -0.067 0.000 0.970 526 L HN 0.173 nan 8.230 nan 0.000 0.457 527 Q N 0.718 120.469 119.800 -0.082 0.000 2.096 527 Q HA -0.263 4.076 4.340 -0.000 0.000 0.204 527 Q C 2.039 177.982 176.000 -0.096 0.000 0.982 527 Q CA 1.857 57.611 55.803 -0.082 0.000 0.850 527 Q CB -0.050 28.643 28.738 -0.075 0.000 0.901 527 Q HN 0.394 nan 8.270 nan 0.000 0.422 528 Q N -0.045 119.701 119.800 -0.091 0.000 2.291 528 Q HA -0.096 4.244 4.340 -0.000 0.000 0.205 528 Q C 1.308 177.210 176.000 -0.164 0.000 0.970 528 Q CA 1.450 57.191 55.803 -0.104 0.000 0.876 528 Q CB 0.128 28.824 28.738 -0.070 0.000 0.935 528 Q HN 0.453 nan 8.270 nan 0.000 0.455 529 D N -0.072 120.222 120.400 -0.176 0.000 2.214 529 D HA -0.024 4.616 4.640 -0.000 0.000 0.217 529 D C 1.918 177.873 176.300 -0.576 0.000 0.973 529 D CA 0.887 54.715 54.000 -0.287 0.000 0.880 529 D CB -0.109 40.624 40.800 -0.112 0.000 1.031 529 D HN 0.356 nan 8.370 nan 0.000 0.468 530 I N -0.201 120.202 120.570 -0.278 0.000 2.567 530 I HA -0.173 3.997 4.170 -0.000 0.000 0.257 530 I C 2.225 178.199 176.117 -0.239 0.000 1.184 530 I CA 1.320 62.526 61.300 -0.157 0.000 1.451 530 I CB -0.616 37.424 38.000 0.068 0.000 1.089 530 I HN -0.151 nan 8.210 nan 0.000 0.441 531 T N 0.993 115.402 114.554 -0.242 0.000 3.007 531 T HA -0.070 4.280 4.350 -0.000 0.000 0.270 531 T C 1.696 176.262 174.700 -0.224 0.000 1.107 531 T CA 1.355 63.353 62.100 -0.169 0.000 1.118 531 T CB -0.247 68.546 68.868 -0.126 0.000 0.889 531 T HN 0.502 nan 8.240 nan 0.000 0.506 532 K N -0.173 119.955 120.400 -0.455 0.000 2.432 532 K HA 0.084 4.404 4.320 -0.000 0.000 0.196 532 K C -0.341 176.106 176.600 -0.255 0.000 1.038 532 K CA 0.286 56.318 56.287 -0.424 0.000 0.986 532 K CB 0.105 32.237 32.500 -0.614 0.000 0.782 532 K HN 0.331 nan 8.250 nan 0.000 0.485 533 F N 0.081 120.025 119.950 -0.010 0.000 2.421 533 F HA 0.301 4.828 4.527 -0.000 0.000 0.337 533 F C 1.374 177.170 175.800 -0.007 0.000 1.105 533 F CA -1.573 56.422 58.000 -0.009 0.000 1.049 533 F CB 0.794 39.787 39.000 -0.012 0.000 1.139 533 F HN -0.150 nan 8.300 nan 0.000 0.479 534 A N 1.866 124.801 122.820 0.193 0.000 1.884 534 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 534 A C 1.674 179.310 177.584 0.087 0.000 1.197 534 A CA 1.771 53.867 52.037 0.099 0.000 0.637 534 A CB -0.453 18.587 19.000 0.067 0.000 0.827 534 A HN 0.675 nan 8.150 nan 0.000 0.450 535 E N 0.335 120.591 120.200 0.092 0.000 2.403 535 E HA 0.101 4.451 4.350 -0.000 0.000 0.188 535 E C 0.432 177.089 176.600 0.094 0.000 1.056 535 E CA 0.099 56.539 56.400 0.066 0.000 0.892 535 E CB -0.279 29.438 29.700 0.028 0.000 1.049 535 E HN 0.667 nan 8.360 nan 0.000 0.465 536 Q N 0.777 120.669 119.800 0.155 0.000 1.640 536 Q HA -0.250 4.090 4.340 -0.000 0.000 0.401 536 Q C 0.714 176.831 176.000 0.195 0.000 0.902 536 Q CA 1.978 57.884 55.803 0.171 0.000 0.738 536 Q CB -1.362 27.432 28.738 0.093 0.000 4.166 536 Q HN 0.438 nan 8.270 nan 0.000 0.686 537 D N 0.643 121.129 120.400 0.144 0.000 2.371 537 D HA -0.059 4.581 4.640 -0.000 0.000 0.234 537 D C 0.686 177.025 176.300 0.065 0.000 1.049 537 D CA 0.623 54.703 54.000 0.133 0.000 0.907 537 D CB -0.406 40.501 40.800 0.178 0.000 0.891 537 D HN 0.252 nan 8.370 nan 0.000 0.531 538 N N 0.066 118.790 118.700 0.040 0.000 2.235 538 N HA 0.016 4.755 4.740 -0.000 0.000 0.209 538 N C -0.304 175.192 175.510 -0.024 0.000 1.122 538 N CA 0.083 53.128 53.050 -0.009 0.000 0.845 538 N CB 0.553 39.032 38.487 -0.013 0.000 1.004 538 N HN 0.075 nan 8.380 nan 0.000 0.499 539 T N 0.848 115.387 114.554 -0.025 0.000 2.916 539 T HA 0.168 4.518 4.350 -0.000 0.000 0.303 539 T C 0.603 175.235 174.700 -0.113 0.000 1.025 539 T CA -0.091 61.953 62.100 -0.095 0.000 1.142 539 T CB 1.520 70.261 68.868 -0.212 0.000 0.947 539 T HN -0.219 nan 8.240 nan 0.000 0.544 540 V N 5.316 125.164 119.914 -0.110 0.000 2.546 540 V HA 0.362 4.482 4.120 -0.000 0.000 0.284 540 V C 0.291 176.317 176.094 -0.113 0.000 1.050 540 V CA -0.507 61.738 62.300 -0.092 0.000 0.981 540 V CB 0.749 32.532 31.823 -0.066 0.000 0.990 540 V HN 0.647 nan 8.190 nan 0.000 0.474 541 L N 3.549 124.717 121.223 -0.091 0.000 2.330 541 L HA 0.798 5.138 4.340 -0.000 0.000 0.271 541 L C 0.661 177.502 176.870 -0.048 0.000 1.013 541 L CA -0.516 54.272 54.840 -0.086 0.000 0.816 541 L CB 1.830 43.838 42.059 -0.085 0.000 1.287 541 L HN 0.736 nan 8.230 nan 0.000 0.435 542 G N -0.128 108.650 108.800 -0.037 0.000 2.434 542 G HA2 0.385 4.345 3.960 -0.000 0.000 0.330 542 G HA3 0.385 4.345 3.960 -0.000 0.000 0.330 542 G C -0.610 174.297 174.900 0.012 0.000 1.155 542 G CA -0.379 44.714 45.100 -0.011 0.000 0.917 542 G HN 0.638 nan 8.290 nan 0.000 0.493 543 E N -0.143 120.077 120.200 0.034 0.000 3.025 543 E HA 0.241 4.591 4.350 -0.000 0.000 0.248 543 E C 1.436 178.082 176.600 0.077 0.000 0.938 543 E CA 1.707 58.147 56.400 0.067 0.000 0.958 543 E CB -0.377 29.364 29.700 0.068 0.000 0.898 543 E HN 1.569 nan 8.360 nan 0.000 0.537 544 G N 3.018 111.879 108.800 0.102 0.000 2.176 544 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.253 544 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.253 544 G C 0.888 175.808 174.900 0.032 0.000 0.979 544 G CA 0.362 45.525 45.100 0.105 0.000 0.641 544 G HN 1.686 nan 8.290 nan 0.000 0.530 545 G N -0.821 107.980 108.800 0.001 0.000 2.385 545 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.284 545 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.284 545 G C 1.303 176.186 174.900 -0.030 0.000 0.899 545 G CA 0.819 45.897 45.100 -0.037 0.000 1.204 545 G HN 1.432 nan 8.290 nan 0.000 0.486 546 V N 0.603 120.513 119.914 -0.007 0.000 2.392 546 V HA -0.228 3.892 4.120 -0.000 0.000 0.249 546 V C 2.963 179.053 176.094 -0.006 0.000 1.059 546 V CA 2.912 65.215 62.300 0.005 0.000 1.051 546 V CB -0.572 31.262 31.823 0.018 0.000 0.658 546 V HN 0.957 nan 8.190 nan 0.000 0.455 547 T N -3.005 111.536 114.554 -0.021 0.000 3.129 547 T HA 0.168 4.518 4.350 -0.000 0.000 0.251 547 T C 0.436 175.127 174.700 -0.016 0.000 1.117 547 T CA -0.044 62.046 62.100 -0.017 0.000 1.034 547 T CB -0.191 68.661 68.868 -0.026 0.000 0.968 547 T HN 0.100 nan 8.240 nan 0.000 0.526 548 L N 2.974 124.179 121.223 -0.029 0.000 2.456 548 L HA 0.498 4.838 4.340 -0.000 0.000 0.257 548 L C 0.950 177.801 176.870 -0.032 0.000 1.162 548 L CA -0.236 54.591 54.840 -0.022 0.000 0.808 548 L CB 1.272 43.302 42.059 -0.048 0.000 1.136 548 L HN 0.427 nan 8.230 nan 0.000 0.466 549 S N -0.439 115.239 115.700 -0.038 0.000 2.645 549 S HA 0.366 4.836 4.470 -0.000 0.000 0.266 549 S C 1.160 175.657 174.600 -0.172 0.000 1.258 549 S CA -0.169 57.990 58.200 -0.068 0.000 0.990 549 S CB 0.914 64.082 63.200 -0.053 0.000 0.967 549 S HN 0.754 nan 8.310 nan 0.000 0.556 550 G N 0.410 109.076 108.800 -0.224 0.000 2.422 550 G HA2 0.038 3.998 3.960 -0.000 0.000 0.218 550 G HA3 0.038 3.998 3.960 -0.000 0.000 0.218 550 G C 1.316 175.579 174.900 -1.062 0.000 1.146 550 G CA 0.546 45.325 45.100 -0.536 0.000 0.769 550 G HN 0.979 nan 8.290 nan 0.000 0.547 551 G N 0.213 108.579 108.800 -0.724 0.000 2.418 551 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.217 551 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.217 551 G C 1.782 176.495 174.900 -0.313 0.000 1.158 551 G CA 1.036 45.832 45.100 -0.507 0.000 0.771 551 G HN 0.501 nan 8.290 nan 0.000 0.545 552 Q N -0.326 119.346 119.800 -0.214 0.000 2.124 552 Q HA -0.011 4.329 4.340 -0.000 0.000 0.202 552 Q C 2.800 178.699 176.000 -0.168 0.000 0.977 552 Q CA 0.892 56.619 55.803 -0.126 0.000 0.850 552 Q CB -0.104 28.608 28.738 -0.043 0.000 0.901 552 Q HN 0.377 nan 8.270 nan 0.000 0.429 553 R N -0.094 120.262 120.500 -0.240 0.000 2.092 553 R HA -0.060 4.280 4.340 -0.000 0.000 0.231 553 R C 2.277 178.410 176.300 -0.278 0.000 1.119 553 R CA 0.985 56.936 56.100 -0.248 0.000 0.970 553 R CB -0.268 29.879 30.300 -0.255 0.000 0.864 553 R HN 0.201 nan 8.270 nan 0.000 0.440 554 A N 1.383 124.005 122.820 -0.330 0.000 1.883 554 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 554 A C 2.091 179.563 177.584 -0.187 0.000 1.186 554 A CA 1.303 53.200 52.037 -0.233 0.000 0.624 554 A CB -0.414 18.491 19.000 -0.159 0.000 0.822 554 A HN 0.233 nan 8.150 nan 0.000 0.444 555 R N -0.644 119.767 120.500 -0.148 0.000 2.091 555 R HA -0.078 4.262 4.340 -0.000 0.000 0.238 555 R C 2.005 178.237 176.300 -0.114 0.000 1.136 555 R CA 1.655 57.699 56.100 -0.093 0.000 0.959 555 R CB -0.525 29.744 30.300 -0.051 0.000 0.856 555 R HN 0.581 nan 8.270 nan 0.000 0.437 556 I N -0.003 120.483 120.570 -0.140 0.000 2.394 556 I HA -0.239 3.931 4.170 -0.000 0.000 0.251 556 I C 2.543 178.530 176.117 -0.216 0.000 1.136 556 I CA 0.966 62.177 61.300 -0.148 0.000 1.425 556 I CB -0.200 37.711 38.000 -0.149 0.000 1.079 556 I HN 0.145 nan 8.210 nan 0.000 0.425 557 S N 0.755 116.287 115.700 -0.280 0.000 2.387 557 S HA -0.126 4.344 4.470 -0.000 0.000 0.226 557 S C 1.919 176.362 174.600 -0.262 0.000 1.026 557 S CA 0.939 58.910 58.200 -0.382 0.000 0.972 557 S CB -0.169 62.776 63.200 -0.425 0.000 0.814 557 S HN 0.307 nan 8.310 nan 0.000 0.477 558 L N 2.130 123.238 121.223 -0.192 0.000 2.005 558 L HA 0.165 4.505 4.340 -0.000 0.000 0.207 558 L C 2.496 179.323 176.870 -0.071 0.000 1.072 558 L CA 2.227 56.988 54.840 -0.131 0.000 0.744 558 L CB -1.429 40.557 42.059 -0.121 0.000 0.895 558 L HN 0.281 nan 8.230 nan 0.000 0.433 559 A N -0.199 122.580 122.820 -0.068 0.000 1.917 559 A HA -0.305 4.015 4.320 -0.000 0.000 0.219 559 A C 2.565 180.171 177.584 0.037 0.000 1.182 559 A CA 2.122 54.147 52.037 -0.021 0.000 0.633 559 A CB -0.775 18.198 19.000 -0.046 0.000 0.819 559 A HN 0.553 nan 8.150 nan 0.000 0.448 560 R N -0.456 120.025 120.500 -0.030 0.000 2.080 560 R HA -0.142 4.198 4.340 -0.000 0.000 0.236 560 R C 2.370 178.726 176.300 0.094 0.000 1.137 560 R CA 1.635 57.738 56.100 0.006 0.000 0.943 560 R CB -0.496 29.703 30.300 -0.168 0.000 0.846 560 R HN 0.448 nan 8.270 nan 0.000 0.431 561 A N 0.290 123.135 122.820 0.041 0.000 1.883 561 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 561 A C 2.311 180.052 177.584 0.262 0.000 1.186 561 A CA 1.832 53.942 52.037 0.123 0.000 0.624 561 A CB -0.674 18.369 19.000 0.072 0.000 0.822 561 A HN 0.259 nan 8.150 nan 0.000 0.444 562 V N -1.566 118.466 119.914 0.197 0.000 2.358 562 V HA -0.250 3.869 4.120 -0.000 0.000 0.246 562 V C 2.343 178.544 176.094 0.179 0.000 1.047 562 V CA 1.981 64.372 62.300 0.151 0.000 1.035 562 V CB -1.011 30.807 31.823 -0.008 0.000 0.658 562 V HN 0.698 nan 8.190 nan 0.000 0.452 563 Y N 1.795 122.148 120.300 0.089 0.000 2.207 563 Y HA -0.166 4.384 4.550 -0.000 0.000 0.287 563 Y C 1.619 177.600 175.900 0.135 0.000 1.156 563 Y CA 1.379 59.536 58.100 0.096 0.000 1.182 563 Y CB -0.138 38.388 38.460 0.110 0.000 0.979 563 Y HN 0.156 nan 8.280 nan 0.000 0.521 564 K N 2.132 122.606 120.400 0.123 0.000 2.412 564 K HA -0.067 4.253 4.320 -0.000 0.000 0.284 564 K C -0.886 175.753 176.600 0.065 0.000 1.046 564 K CA 0.117 56.433 56.287 0.048 0.000 0.999 564 K CB 0.098 32.662 32.500 0.107 0.000 0.941 564 K HN 0.151 nan 8.250 nan 0.000 0.474 565 D N 3.544 123.928 120.400 -0.027 0.000 2.336 565 D HA 0.312 4.952 4.640 -0.000 0.000 0.249 565 D C -1.157 175.151 176.300 0.014 0.000 1.213 565 D CA -0.069 53.959 54.000 0.046 0.000 0.870 565 D CB 0.869 41.655 40.800 -0.024 0.000 1.076 565 D HN 0.588 nan 8.370 nan 0.000 0.483 566 A N 3.378 126.198 122.820 0.001 0.000 2.564 566 A HA 0.403 4.723 4.320 -0.000 0.000 0.288 566 A C 0.398 177.941 177.584 -0.069 0.000 1.164 566 A CA -0.656 51.274 52.037 -0.179 0.000 0.712 566 A CB 1.258 19.968 19.000 -0.483 0.000 1.303 566 A HN 0.530 nan 8.150 nan 0.000 0.418 567 D N -0.941 119.414 120.400 -0.075 0.000 2.271 567 D HA 0.118 4.758 4.640 -0.000 0.000 0.206 567 D C -0.429 175.885 176.300 0.023 0.000 0.967 567 D CA 1.114 55.123 54.000 0.014 0.000 0.867 567 D CB 0.501 41.311 40.800 0.017 0.000 0.960 567 D HN 0.193 nan 8.370 nan 0.000 0.509 568 L N 0.558 121.717 121.223 -0.106 0.000 2.470 568 L HA 0.302 4.642 4.340 -0.000 0.000 0.268 568 L C -1.994 174.765 176.870 -0.186 0.000 0.964 568 L CA -0.874 53.932 54.840 -0.058 0.000 0.839 568 L CB 1.630 43.625 42.059 -0.106 0.000 1.276 568 L HN -0.234 nan 8.230 nan 0.000 0.403 569 Y N 5.436 125.750 120.300 0.024 0.000 2.328 569 Y HA 0.610 5.160 4.550 -0.000 0.000 0.337 569 Y C -0.461 175.481 175.900 0.070 0.000 0.966 569 Y CA -0.670 57.459 58.100 0.048 0.000 1.136 569 Y CB 1.607 40.087 38.460 0.034 0.000 1.170 569 Y HN 0.382 nan 8.280 nan 0.000 0.470 570 L N 5.660 127.011 121.223 0.215 0.000 2.277 570 L HA 0.392 4.732 4.340 -0.000 0.000 0.284 570 L C -1.206 175.787 176.870 0.205 0.000 1.028 570 L CA -0.712 54.270 54.840 0.237 0.000 0.835 570 L CB 0.600 42.858 42.059 0.332 0.000 1.215 570 L HN 0.394 nan 8.230 nan 0.000 0.425 571 L N 3.333 124.643 121.223 0.144 0.000 2.272 571 L HA 0.323 4.663 4.340 -0.000 0.000 0.284 571 L C 0.063 176.960 176.870 0.045 0.000 1.045 571 L CA 0.048 54.917 54.840 0.048 0.000 0.842 571 L CB 0.800 42.886 42.059 0.046 0.000 1.224 571 L HN 0.381 nan 8.230 nan 0.000 0.430 572 D N 2.331 122.731 120.400 0.000 0.000 2.411 572 D HA 0.147 4.787 4.640 -0.000 0.000 0.225 572 D C 0.173 176.469 176.300 -0.007 0.000 1.156 572 D CA 0.087 54.116 54.000 0.048 0.000 0.874 572 D CB 0.573 41.441 40.800 0.113 0.000 1.034 572 D HN 0.519 nan 8.370 nan 0.000 0.502 573 S N 3.656 119.363 115.700 0.010 0.000 3.559 573 S HA -0.139 4.331 4.470 -0.000 0.000 0.369 573 S C -1.353 173.176 174.600 -0.119 0.000 0.987 573 S CA 0.338 58.528 58.200 -0.017 0.000 1.187 573 S CB -0.841 62.364 63.200 0.008 0.000 0.914 573 S HN 0.617 nan 8.310 nan 0.000 0.480 574 P HA -0.007 nan 4.420 nan 0.000 0.226 574 P C 0.177 177.255 177.300 -0.369 0.000 1.153 574 P CA 0.796 63.646 63.100 -0.417 0.000 0.777 574 P CB -0.138 31.136 31.700 -0.710 0.000 0.794 575 F N 0.814 120.828 119.950 0.107 0.000 2.359 575 F HA 0.546 5.073 4.527 -0.000 0.000 0.355 575 F C 1.425 177.207 175.800 -0.030 0.000 1.132 575 F CA -0.722 57.335 58.000 0.095 0.000 1.246 575 F CB 0.465 39.550 39.000 0.143 0.000 1.569 575 F HN -0.108 nan 8.300 nan 0.000 0.561 576 G N 1.075 109.849 108.800 -0.043 0.000 4.658 576 G HA2 0.237 4.197 3.960 -0.000 0.000 0.279 576 G HA3 0.237 4.197 3.960 -0.000 0.000 0.279 576 G C -0.623 173.973 174.900 -0.507 0.000 0.997 576 G CA 0.005 44.921 45.100 -0.306 0.000 0.765 576 G HN 0.296 nan 8.290 nan 0.000 0.442 577 Y N -0.839 119.473 120.300 0.020 0.000 2.675 577 Y HA 0.491 5.041 4.550 -0.000 0.000 0.328 577 Y C 1.563 177.444 175.900 -0.033 0.000 1.092 577 Y CA -1.042 57.056 58.100 -0.003 0.000 1.190 577 Y CB 1.188 39.651 38.460 0.005 0.000 1.350 577 Y HN -0.139 nan 8.280 nan 0.000 0.525 578 L N 0.386 121.691 121.223 0.137 0.000 2.083 578 L HA -0.138 4.202 4.340 -0.000 0.000 0.209 578 L C 0.615 177.467 176.870 -0.029 0.000 1.083 578 L CA 1.230 56.084 54.840 0.023 0.000 0.752 578 L CB -0.432 41.644 42.059 0.028 0.000 0.899 578 L HN 0.704 nan 8.230 nan 0.000 0.433 579 D N 0.216 120.627 120.400 0.018 0.000 2.745 579 D HA -0.051 4.589 4.640 -0.000 0.000 0.229 579 D C 1.377 177.647 176.300 -0.049 0.000 1.088 579 D CA 0.026 54.020 54.000 -0.011 0.000 1.054 579 D CB 0.218 41.038 40.800 0.034 0.000 1.132 579 D HN -0.040 nan 8.370 nan 0.000 0.464 580 V N 0.687 120.475 119.914 -0.209 0.000 2.324 580 V HA -0.304 3.816 4.120 -0.000 0.000 0.250 580 V C 1.546 177.500 176.094 -0.233 0.000 1.060 580 V CA 1.703 63.836 62.300 -0.278 0.000 1.042 580 V CB -0.526 31.028 31.823 -0.448 0.000 0.650 580 V HN 0.277 nan 8.190 nan 0.000 0.450 581 F N 0.578 120.526 119.950 -0.003 0.000 2.102 581 F HA -0.125 4.402 4.527 -0.000 0.000 0.298 581 F C 2.650 178.446 175.800 -0.006 0.000 1.105 581 F CA 1.892 59.884 58.000 -0.012 0.000 1.239 581 F CB -1.819 37.174 39.000 -0.011 0.000 0.991 581 F HN 0.085 nan 8.300 nan 0.000 0.474 582 T N -0.235 114.426 114.554 0.178 0.000 2.737 582 T HA -0.204 4.146 4.350 -0.000 0.000 0.269 582 T C 1.772 176.527 174.700 0.092 0.000 1.040 582 T CA 1.696 63.864 62.100 0.113 0.000 1.142 582 T CB -0.343 68.578 68.868 0.089 0.000 0.861 582 T HN 0.373 nan 8.240 nan 0.000 0.456 583 E N 0.768 121.016 120.200 0.080 0.000 2.072 583 E HA -0.136 4.214 4.350 -0.000 0.000 0.191 583 E C 2.327 178.838 176.600 -0.148 0.000 0.985 583 E CA 0.974 57.396 56.400 0.037 0.000 0.801 583 E CB -0.107 29.644 29.700 0.085 0.000 0.750 583 E HN 0.609 nan 8.360 nan 0.000 0.452 584 E N 0.932 121.102 120.200 -0.049 0.000 2.077 584 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 584 E C 2.189 178.806 176.600 0.027 0.000 0.989 584 E CA 1.045 57.440 56.400 -0.008 0.000 0.800 584 E CB -0.007 29.730 29.700 0.061 0.000 0.746 584 E HN 0.282 nan 8.360 nan 0.000 0.452 585 Q N 0.228 120.048 119.800 0.034 0.000 2.020 585 Q HA -0.153 4.187 4.340 -0.000 0.000 0.202 585 Q C 2.434 178.437 176.000 0.005 0.000 0.982 585 Q CA 1.495 57.310 55.803 0.021 0.000 0.838 585 Q CB -0.140 28.614 28.738 0.026 0.000 0.899 585 Q HN 0.167 nan 8.270 nan 0.000 0.423 586 V N 0.898 120.829 119.914 0.028 0.000 2.332 586 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 586 V C 1.969 178.093 176.094 0.051 0.000 1.055 586 V CA 1.852 64.199 62.300 0.079 0.000 1.038 586 V CB -0.677 31.298 31.823 0.253 0.000 0.651 586 V HN 0.309 nan 8.190 nan 0.000 0.450 587 F N 1.208 120.972 119.950 -0.310 0.000 2.069 587 F HA -0.208 4.319 4.527 -0.000 0.000 0.298 587 F C 2.497 178.188 175.800 -0.182 0.000 1.113 587 F CA 2.385 60.152 58.000 -0.387 0.000 1.214 587 F CB -0.490 38.128 39.000 -0.636 0.000 0.978 587 F HN 0.243 nan 8.300 nan 0.000 0.474 588 E N -0.305 119.755 120.200 -0.234 0.000 2.017 588 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 588 E C 2.269 178.736 176.600 -0.222 0.000 0.997 588 E CA 1.821 58.056 56.400 -0.275 0.000 0.804 588 E CB -0.278 29.363 29.700 -0.099 0.000 0.757 588 E HN 0.434 nan 8.360 nan 0.000 0.448 589 S N -0.144 115.478 115.700 -0.130 0.000 2.368 589 S HA -0.165 4.305 4.470 -0.000 0.000 0.224 589 S C 2.055 176.584 174.600 -0.119 0.000 1.029 589 S CA 1.041 59.177 58.200 -0.106 0.000 0.988 589 S CB -0.326 62.833 63.200 -0.068 0.000 0.838 589 S HN 0.493 nan 8.310 nan 0.000 0.462 590 C N 0.935 120.173 119.300 -0.104 0.000 2.668 590 C HA 0.159 4.619 4.460 -0.000 0.000 0.283 590 C C 2.620 177.525 174.990 -0.141 0.000 1.317 590 C CA 0.318 59.280 59.018 -0.093 0.000 1.696 590 C CB -1.077 26.654 27.740 -0.015 0.000 2.138 590 C HN 0.370 nan 8.230 nan 0.000 0.520 591 V N 0.624 120.445 119.914 -0.155 0.000 2.358 591 V HA -0.195 3.925 4.120 -0.000 0.000 0.246 591 V C 2.550 178.451 176.094 -0.321 0.000 1.047 591 V CA 2.369 64.546 62.300 -0.206 0.000 1.035 591 V CB -0.986 30.758 31.823 -0.131 0.000 0.658 591 V HN 0.771 nan 8.190 nan 0.000 0.452 592 C N -0.638 118.374 119.300 -0.480 0.000 2.544 592 C HA 0.009 4.469 4.460 -0.000 0.000 0.280 592 C C 2.700 177.548 174.990 -0.235 0.000 1.295 592 C CA 0.515 59.295 59.018 -0.398 0.000 1.702 592 C CB -0.552 26.882 27.740 -0.510 0.000 2.090 592 C HN 0.529 nan 8.230 nan 0.000 0.493 593 K N 0.570 120.845 120.400 -0.208 0.000 2.057 593 K HA 0.028 4.348 4.320 -0.000 0.000 0.209 593 K C 1.886 178.412 176.600 -0.124 0.000 1.028 593 K CA 0.611 56.813 56.287 -0.141 0.000 0.950 593 K CB -0.757 31.671 32.500 -0.119 0.000 0.784 593 K HN 0.181 nan 8.250 nan 0.000 0.448 594 L N 1.408 122.556 121.223 -0.126 0.000 2.081 594 L HA -0.147 4.193 4.340 -0.000 0.000 0.212 594 L C 1.875 178.661 176.870 -0.140 0.000 1.080 594 L CA 1.771 56.538 54.840 -0.121 0.000 0.754 594 L CB -0.172 41.811 42.059 -0.126 0.000 0.893 594 L HN 0.235 nan 8.230 nan 0.000 0.433 595 M N -1.612 117.887 119.600 -0.169 0.000 2.431 595 M HA 0.176 4.656 4.480 -0.000 0.000 0.237 595 M C 1.975 178.188 176.300 -0.145 0.000 1.130 595 M CA 0.470 55.649 55.300 -0.202 0.000 1.002 595 M CB -0.110 32.333 32.600 -0.262 0.000 1.524 595 M HN 0.335 nan 8.290 nan 0.000 0.482 596 A N 1.792 124.543 122.820 -0.116 0.000 1.954 596 A HA -0.209 4.111 4.320 -0.000 0.000 0.222 596 A C 1.656 179.209 177.584 -0.052 0.000 1.199 596 A CA 1.942 53.929 52.037 -0.083 0.000 0.657 596 A CB -0.571 18.385 19.000 -0.073 0.000 0.823 596 A HN 0.555 nan 8.150 nan 0.000 0.463 597 N N -0.456 118.217 118.700 -0.045 0.000 2.251 597 N HA 0.095 4.835 4.740 -0.000 0.000 0.217 597 N C -0.535 174.975 175.510 0.000 0.000 1.124 597 N CA 0.252 53.292 53.050 -0.017 0.000 0.843 597 N CB 0.513 38.995 38.487 -0.008 0.000 1.024 597 N HN 0.271 nan 8.380 nan 0.000 0.501 598 K N 1.131 121.521 120.400 -0.016 0.000 2.274 598 K HA 0.296 4.616 4.320 -0.000 0.000 0.262 598 K C -0.282 176.359 176.600 0.069 0.000 0.961 598 K CA -0.331 55.978 56.287 0.037 0.000 0.833 598 K CB 1.678 34.153 32.500 -0.042 0.000 1.102 598 K HN -0.103 nan 8.250 nan 0.000 0.436 599 T N 4.700 119.323 114.554 0.116 0.000 2.817 599 T HA 0.125 4.475 4.350 -0.000 0.000 0.295 599 T C 0.429 175.225 174.700 0.159 0.000 0.958 599 T CA -0.014 62.152 62.100 0.109 0.000 1.157 599 T CB 0.003 68.928 68.868 0.094 0.000 0.898 599 T HN 0.469 nan 8.240 nan 0.000 0.536 600 R N 2.503 123.080 120.500 0.127 0.000 2.651 600 R HA 0.618 4.958 4.340 -0.000 0.000 0.278 600 R C -1.585 174.797 176.300 0.136 0.000 1.010 600 R CA -0.958 55.236 56.100 0.156 0.000 0.896 600 R CB 1.466 31.834 30.300 0.113 0.000 1.211 600 R HN 0.465 nan 8.270 nan 0.000 0.456 601 I N 3.591 124.249 120.570 0.148 0.000 2.362 601 I HA 0.281 4.451 4.170 -0.000 0.000 0.289 601 I C -0.876 175.337 176.117 0.159 0.000 0.994 601 I CA -1.218 60.169 61.300 0.145 0.000 1.158 601 I CB 1.839 39.914 38.000 0.126 0.000 1.315 601 I HN 0.472 nan 8.210 nan 0.000 0.451 602 L N 8.578 129.905 121.223 0.173 0.000 2.305 602 L HA 0.513 4.853 4.340 -0.000 0.000 0.284 602 L C -0.677 176.308 176.870 0.191 0.000 1.013 602 L CA -0.397 54.555 54.840 0.186 0.000 0.819 602 L CB 1.664 43.864 42.059 0.236 0.000 1.227 602 L HN 0.265 nan 8.230 nan 0.000 0.417 603 V N 4.737 124.751 119.914 0.166 0.000 2.432 603 V HA 0.659 4.778 4.120 -0.000 0.000 0.275 603 V C 0.393 176.593 176.094 0.177 0.000 1.043 603 V CA -0.044 62.352 62.300 0.161 0.000 0.925 603 V CB 0.956 32.862 31.823 0.138 0.000 0.985 603 V HN 0.933 nan 8.190 nan 0.000 0.466 604 T N 2.154 116.821 114.554 0.189 0.000 2.787 604 T HA 0.480 4.830 4.350 -0.000 0.000 0.297 604 T C 0.217 174.998 174.700 0.134 0.000 1.221 604 T CA 0.229 62.447 62.100 0.196 0.000 1.006 604 T CB 2.054 71.113 68.868 0.319 0.000 1.328 604 T HN 0.759 nan 8.240 nan 0.000 0.509 605 S N 0.292 116.039 115.700 0.079 0.000 2.900 605 S HA 0.423 4.893 4.470 -0.000 0.000 0.253 605 S C -0.150 174.499 174.600 0.081 0.000 1.029 605 S CA -0.578 57.682 58.200 0.099 0.000 1.096 605 S CB -0.094 63.145 63.200 0.065 0.000 1.067 605 S HN 0.559 nan 8.310 nan 0.000 0.610 606 K N 1.303 121.626 120.400 -0.129 0.000 2.213 606 K HA 0.430 4.750 4.320 -0.000 0.000 0.270 606 K C 0.555 177.022 176.600 -0.221 0.000 1.002 606 K CA -0.783 55.322 56.287 -0.303 0.000 0.868 606 K CB 0.965 32.903 32.500 -0.936 0.000 1.093 606 K HN 0.034 nan 8.250 nan 0.000 0.454 607 M N 1.467 121.048 119.600 -0.031 0.000 2.213 607 M HA -0.151 4.329 4.480 -0.000 0.000 0.263 607 M C 1.790 178.002 176.300 -0.147 0.000 1.062 607 M CA 1.625 56.889 55.300 -0.060 0.000 1.105 607 M CB -0.697 31.868 32.600 -0.058 0.000 1.385 607 M HN 0.635 nan 8.290 nan 0.000 0.417 608 E N 0.110 120.189 120.200 -0.202 0.000 2.118 608 E HA -0.195 4.155 4.350 -0.000 0.000 0.195 608 E C 1.730 178.282 176.600 -0.079 0.000 0.992 608 E CA 1.766 58.072 56.400 -0.157 0.000 0.804 608 E CB -0.327 29.294 29.700 -0.133 0.000 0.741 608 E HN 0.672 nan 8.360 nan 0.000 0.458 609 H N -1.218 117.644 119.070 -0.347 0.000 2.423 609 H HA -0.051 4.505 4.556 -0.000 0.000 0.297 609 H C 1.710 177.022 175.328 -0.027 0.000 1.075 609 H CA 0.674 56.543 56.048 -0.298 0.000 1.342 609 H CB 0.210 29.718 29.762 -0.423 0.000 1.395 609 H HN 0.132 nan 8.280 nan 0.000 0.530 610 L N 0.470 121.722 121.223 0.047 0.000 2.072 610 L HA -0.100 4.240 4.340 -0.000 0.000 0.205 610 L C 2.610 179.389 176.870 -0.152 0.000 1.079 610 L CA 1.268 56.137 54.840 0.049 0.000 0.752 610 L CB -0.457 41.672 42.059 0.117 0.000 0.906 610 L HN 0.141 nan 8.230 nan 0.000 0.436 611 R N -0.178 120.014 120.500 -0.515 0.000 2.091 611 R HA -0.151 4.189 4.340 -0.000 0.000 0.238 611 R C 1.728 177.840 176.300 -0.314 0.000 1.136 611 R CA 1.265 56.797 56.100 -0.946 0.000 0.959 611 R CB 0.042 29.842 30.300 -0.834 0.000 0.856 611 R HN 0.115 nan 8.270 nan 0.000 0.437 612 K N 0.058 120.421 120.400 -0.062 0.000 2.487 612 K HA 0.153 4.473 4.320 -0.000 0.000 0.192 612 K C 0.205 176.856 176.600 0.086 0.000 1.027 612 K CA 0.436 56.759 56.287 0.061 0.000 1.054 612 K CB 0.651 33.278 32.500 0.211 0.000 0.824 612 K HN 0.221 nan 8.250 nan 0.000 0.510 613 A N 1.316 124.196 122.820 0.100 0.000 2.304 613 A HA 0.151 4.471 4.320 -0.000 0.000 0.271 613 A C 0.596 178.237 177.584 0.095 0.000 1.091 613 A CA -0.369 51.739 52.037 0.119 0.000 0.812 613 A CB 0.484 19.577 19.000 0.155 0.000 1.056 613 A HN 0.052 nan 8.150 nan 0.000 0.489 614 D N 0.080 120.531 120.400 0.085 0.000 2.213 614 D HA 0.052 4.692 4.640 -0.000 0.000 0.205 614 D C 0.100 176.437 176.300 0.061 0.000 0.961 614 D CA 1.200 55.240 54.000 0.067 0.000 0.853 614 D CB 0.290 41.124 40.800 0.056 0.000 0.967 614 D HN 0.340 nan 8.370 nan 0.000 0.496 615 K N 0.279 120.724 120.400 0.075 0.000 2.482 615 K HA 0.571 4.891 4.320 -0.000 0.000 0.257 615 K C -0.569 176.096 176.600 0.108 0.000 0.969 615 K CA -0.620 55.684 56.287 0.029 0.000 0.842 615 K CB 2.962 35.482 32.500 0.033 0.000 1.359 615 K HN -0.116 nan 8.250 nan 0.000 0.441 616 I N 1.692 122.324 120.570 0.102 0.000 2.647 616 I HA 0.392 4.562 4.170 -0.000 0.000 0.295 616 I C -1.214 175.098 176.117 0.325 0.000 1.078 616 I CA -1.220 60.223 61.300 0.238 0.000 1.048 616 I CB 2.176 40.360 38.000 0.307 0.000 1.239 616 I HN 0.286 nan 8.210 nan 0.000 0.421 617 L N 7.371 128.800 121.223 0.345 0.000 2.404 617 L HA 0.594 4.934 4.340 -0.000 0.000 0.272 617 L C -1.305 175.740 176.870 0.290 0.000 0.980 617 L CA -0.043 55.020 54.840 0.371 0.000 0.836 617 L CB 1.338 43.585 42.059 0.314 0.000 1.238 617 L HN 0.393 nan 8.230 nan 0.000 0.408 618 I N 6.205 126.967 120.570 0.319 0.000 2.330 618 I HA 0.357 4.527 4.170 -0.000 0.000 0.289 618 I C -0.513 175.760 176.117 0.260 0.000 1.001 618 I CA -0.494 60.955 61.300 0.248 0.000 1.193 618 I CB 1.256 39.372 38.000 0.194 0.000 1.345 618 I HN 0.489 nan 8.210 nan 0.000 0.461 619 L N 5.827 127.178 121.223 0.213 0.000 2.344 619 L HA 0.535 4.875 4.340 -0.000 0.000 0.272 619 L C -0.716 176.313 176.870 0.265 0.000 1.035 619 L CA -0.737 54.232 54.840 0.214 0.000 0.807 619 L CB 1.481 43.635 42.059 0.159 0.000 1.237 619 L HN 0.533 nan 8.230 nan 0.000 0.442 620 H N 1.644 120.796 119.070 0.136 0.000 3.128 620 H HA 0.203 4.759 4.556 -0.000 0.000 0.336 620 H C -0.812 174.589 175.328 0.122 0.000 1.026 620 H CA -0.757 55.363 56.048 0.119 0.000 1.376 620 H CB 1.091 30.925 29.762 0.120 0.000 1.882 620 H HN 0.470 nan 8.280 nan 0.000 0.479 621 Q N 3.434 123.036 119.800 -0.331 0.000 2.435 621 Q HA -0.157 4.183 4.340 -0.000 0.000 0.312 621 Q C 1.147 177.135 176.000 -0.021 0.000 1.333 621 Q CA 1.874 57.557 55.803 -0.201 0.000 0.883 621 Q CB -1.578 26.979 28.738 -0.301 0.000 1.170 621 Q HN 1.328 nan 8.270 nan 0.000 0.443 622 G N -1.747 107.070 108.800 0.028 0.000 2.175 622 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.265 622 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.265 622 G C 0.174 175.097 174.900 0.039 0.000 0.979 622 G CA 0.691 45.818 45.100 0.044 0.000 0.663 622 G HN 0.942 nan 8.290 nan 0.000 0.533 623 S N -1.117 114.624 115.700 0.069 0.000 2.600 623 S HA 0.692 5.162 4.470 -0.000 0.000 0.300 623 S C 0.345 175.025 174.600 0.133 0.000 1.087 623 S CA 0.597 58.846 58.200 0.083 0.000 0.965 623 S CB 1.779 65.035 63.200 0.093 0.000 1.089 623 S HN 1.048 nan 8.310 nan 0.000 0.496 624 S N 2.879 118.642 115.700 0.105 0.000 2.701 624 S HA 0.164 4.634 4.470 -0.000 0.000 0.317 624 S C 0.548 175.256 174.600 0.180 0.000 1.149 624 S CA -0.443 57.834 58.200 0.129 0.000 1.052 624 S CB -0.614 62.614 63.200 0.046 0.000 1.257 624 S HN 0.753 nan 8.310 nan 0.000 0.532 625 Y N 5.746 126.127 120.300 0.135 0.000 2.352 625 Y HA 0.227 4.776 4.550 -0.000 0.000 0.292 625 Y C -0.027 175.981 175.900 0.181 0.000 1.136 625 Y CA 0.800 58.985 58.100 0.142 0.000 1.227 625 Y CB 0.173 38.712 38.460 0.132 0.000 0.991 625 Y HN 0.692 nan 8.280 nan 0.000 0.545 626 F N -0.300 119.692 119.950 0.070 0.000 2.704 626 F HA 0.341 4.868 4.527 -0.000 0.000 0.312 626 F C -2.512 173.365 175.800 0.129 0.000 1.108 626 F CA -1.694 56.299 58.000 -0.012 0.000 1.005 626 F CB 0.489 39.426 39.000 -0.105 0.000 1.277 626 F HN -0.203 nan 8.300 nan 0.000 0.445 627 Y N 4.974 124.645 120.300 -1.049 0.000 2.330 627 Y HA 0.735 5.285 4.550 -0.000 0.000 0.324 627 Y C -0.548 174.800 175.900 -0.921 0.000 1.093 627 Y CA -0.073 57.649 58.100 -0.630 0.000 1.103 627 Y CB 1.601 39.892 38.460 -0.280 0.000 1.183 627 Y HN 1.114 nan 8.280 nan 0.000 0.433 628 G N 2.218 110.419 108.800 -0.998 0.000 2.356 628 G HA2 0.377 4.337 3.960 -0.000 0.000 0.281 628 G HA3 0.377 4.337 3.960 -0.000 0.000 0.281 628 G C -0.984 173.887 174.900 -0.049 0.000 1.246 628 G CA -0.284 44.466 45.100 -0.584 0.000 0.889 628 G HN 0.822 nan 8.290 nan 0.000 0.486 629 T N -1.871 112.733 114.554 0.084 0.000 2.902 629 T HA 0.495 4.845 4.350 -0.000 0.000 0.280 629 T C 1.095 175.928 174.700 0.221 0.000 0.992 629 T CA 0.122 62.305 62.100 0.138 0.000 1.015 629 T CB 1.438 70.357 68.868 0.086 0.000 1.044 629 T HN 0.886 nan 8.240 nan 0.000 0.520 630 F N 0.945 120.928 119.950 0.054 0.000 2.250 630 F HA -0.033 4.494 4.527 -0.000 0.000 0.301 630 F C 2.626 178.422 175.800 -0.007 0.000 1.077 630 F CA 1.739 59.745 58.000 0.010 0.000 1.348 630 F CB -0.636 38.377 39.000 0.022 0.000 1.040 630 F HN 0.666 nan 8.300 nan 0.000 0.509 631 S N -0.209 115.489 115.700 -0.003 0.000 2.357 631 S HA -0.160 4.310 4.470 -0.000 0.000 0.221 631 S C 1.975 176.512 174.600 -0.106 0.000 1.031 631 S CA 1.348 59.488 58.200 -0.100 0.000 0.982 631 S CB -0.437 62.767 63.200 0.006 0.000 0.853 631 S HN 0.573 nan 8.310 nan 0.000 0.458 632 E N 0.371 120.577 120.200 0.010 0.000 2.160 632 E HA -0.154 4.195 4.350 -0.000 0.000 0.195 632 E C 1.982 178.625 176.600 0.072 0.000 0.991 632 E CA 1.183 57.636 56.400 0.089 0.000 0.810 632 E CB -0.242 29.569 29.700 0.185 0.000 0.742 632 E HN 0.434 nan 8.360 nan 0.000 0.466 633 L N 1.167 122.287 121.223 -0.173 0.000 2.093 633 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 633 L C 2.058 178.662 176.870 -0.445 0.000 1.085 633 L CA 1.657 56.082 54.840 -0.691 0.000 0.755 633 L CB -0.120 41.380 42.059 -0.932 0.000 0.904 633 L HN 0.029 nan 8.230 nan 0.000 0.435 634 Q N -0.886 118.662 119.800 -0.419 0.000 2.167 634 Q HA -0.130 4.210 4.340 -0.000 0.000 0.202 634 Q C 2.166 178.048 176.000 -0.196 0.000 0.970 634 Q CA 1.683 57.289 55.803 -0.329 0.000 0.855 634 Q CB -0.227 28.283 28.738 -0.380 0.000 0.911 634 Q HN 0.752 nan 8.270 nan 0.000 0.438 635 S N 0.163 115.773 115.700 -0.150 0.000 2.441 635 S HA 0.076 4.546 4.470 -0.000 0.000 0.224 635 S C 1.773 176.333 174.600 -0.066 0.000 1.043 635 S CA 0.073 58.218 58.200 -0.091 0.000 0.948 635 S CB -0.160 63.003 63.200 -0.062 0.000 0.810 635 S HN 0.244 nan 8.310 nan 0.000 0.504 636 L N 0.464 121.663 121.223 -0.040 0.000 2.592 636 L HA 0.387 4.727 4.340 -0.000 0.000 0.227 636 L C 0.759 177.603 176.870 -0.042 0.000 1.127 636 L CA 0.052 54.892 54.840 -0.000 0.000 0.884 636 L CB -0.102 42.023 42.059 0.111 0.000 1.065 636 L HN 0.160 nan 8.230 nan 0.000 0.457 637 R N -0.296 120.138 120.500 -0.111 0.000 2.499 637 R HA 0.152 4.492 4.340 -0.000 0.000 0.252 637 R C -2.041 174.183 176.300 -0.126 0.000 1.309 637 R CA -0.677 55.348 56.100 -0.125 0.000 1.425 637 R CB 0.143 30.335 30.300 -0.179 0.000 1.392 637 R HN -0.062 nan 8.270 nan 0.000 0.766 638 P HA -0.163 nan 4.420 nan 0.000 0.219 638 P C 0.455 177.630 177.300 -0.210 0.000 1.146 638 P CA 1.108 64.118 63.100 -0.150 0.000 0.808 638 P CB 0.509 32.134 31.700 -0.126 0.000 0.779 639 D N -0.592 119.597 120.400 -0.353 0.000 2.078 639 D HA -0.140 4.500 4.640 -0.000 0.000 0.193 639 D C 1.819 177.706 176.300 -0.687 0.000 0.990 639 D CA 0.930 54.469 54.000 -0.768 0.000 0.827 639 D CB -1.114 38.787 40.800 -1.498 0.000 0.975 639 D HN 0.117 nan 8.370 nan 0.000 0.451 640 F N 1.842 121.457 119.950 -0.558 0.000 2.075 640 F HA -0.195 4.332 4.527 -0.000 0.000 0.297 640 F C 2.468 178.197 175.800 -0.118 0.000 1.113 640 F CA 1.435 59.353 58.000 -0.137 0.000 1.218 640 F CB -0.430 38.600 39.000 0.049 0.000 0.984 640 F HN -0.172 nan 8.300 nan 0.000 0.472 641 S N -0.417 115.399 115.700 0.193 0.000 2.365 641 S HA -0.277 4.193 4.470 -0.000 0.000 0.225 641 S C 2.277 176.834 174.600 -0.073 0.000 1.039 641 S CA 1.541 59.775 58.200 0.057 0.000 1.033 641 S CB -0.928 62.228 63.200 -0.073 0.000 0.887 641 S HN 0.571 nan 8.310 nan 0.000 0.447 642 S N 1.286 116.925 115.700 -0.102 0.000 2.370 642 S HA -0.198 4.272 4.470 -0.000 0.000 0.226 642 S C 1.914 176.454 174.600 -0.100 0.000 1.033 642 S CA 1.866 60.008 58.200 -0.095 0.000 1.011 642 S CB -0.321 62.822 63.200 -0.095 0.000 0.852 642 S HN 0.367 nan 8.310 nan 0.000 0.457 643 K N 0.880 121.218 120.400 -0.103 0.000 2.026 643 K HA 0.064 4.384 4.320 -0.000 0.000 0.208 643 K C 1.888 178.417 176.600 -0.118 0.000 1.048 643 K CA 1.649 57.879 56.287 -0.095 0.000 0.929 643 K CB -0.801 31.699 32.500 0.001 0.000 0.713 643 K HN 0.431 nan 8.250 nan 0.000 0.439 644 L N 0.026 121.113 121.223 -0.227 0.000 2.179 644 L HA 0.022 4.362 4.340 -0.000 0.000 0.208 644 L C 2.109 178.902 176.870 -0.128 0.000 1.096 644 L CA 0.739 55.416 54.840 -0.272 0.000 0.779 644 L CB -0.291 41.420 42.059 -0.580 0.000 0.922 644 L HN 0.173 nan 8.230 nan 0.000 0.443 645 M N -0.946 118.608 119.600 -0.077 0.000 2.492 645 M HA 0.096 4.576 4.480 -0.000 0.000 0.262 645 M C 2.204 178.505 176.300 0.002 0.000 1.090 645 M CA 0.871 56.167 55.300 -0.007 0.000 1.110 645 M CB -1.573 31.034 32.600 0.012 0.000 1.407 645 M HN 0.255 nan 8.290 nan 0.000 0.470 646 G N -0.834 107.937 108.800 -0.048 0.000 2.509 646 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.218 646 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.218 646 G C 0.198 175.039 174.900 -0.098 0.000 1.124 646 G CA 0.132 45.167 45.100 -0.108 0.000 0.776 646 G HN 0.334 nan 8.290 nan 0.000 0.547 647 Y N 0.610 120.916 120.300 0.011 0.000 2.301 647 Y HA 0.229 4.779 4.550 -0.000 0.000 0.325 647 Y C 1.300 177.219 175.900 0.032 0.000 1.203 647 Y CA -0.843 57.301 58.100 0.074 0.000 1.255 647 Y CB 1.095 39.651 38.460 0.160 0.000 1.232 647 Y HN -0.060 nan 8.280 nan 0.000 0.501 648 D N 0.647 121.177 120.400 0.217 0.000 2.077 648 D HA -0.095 4.545 4.640 -0.000 0.000 0.196 648 D C 0.771 177.105 176.300 0.056 0.000 0.986 648 D CA 1.905 55.973 54.000 0.113 0.000 0.829 648 D CB -0.107 40.756 40.800 0.105 0.000 0.983 648 D HN 0.619 nan 8.370 nan 0.000 0.453 649 T N -1.290 113.263 114.554 -0.002 0.000 3.532 649 T HA 0.184 4.534 4.350 -0.000 0.000 0.241 649 T C 0.857 175.208 174.700 -0.582 0.000 1.238 649 T CA -0.674 61.331 62.100 -0.160 0.000 1.405 649 T CB -0.532 68.288 68.868 -0.080 0.000 0.971 649 T HN -0.096 nan 8.240 nan 0.000 0.640 650 F N 2.845 122.354 119.950 -0.734 0.000 2.091 650 F HA -0.128 4.399 4.527 -0.000 0.000 0.299 650 F C 1.332 176.581 175.800 -0.918 0.000 1.103 650 F CA 1.619 58.900 58.000 -1.199 0.000 1.228 650 F CB -0.141 38.501 39.000 -0.597 0.000 0.984 650 F HN 0.237 nan 8.300 nan 0.000 0.477 651 D N 0.009 120.146 120.400 -0.438 0.000 2.403 651 D HA -0.132 4.508 4.640 -0.000 0.000 0.227 651 D C 1.517 177.558 176.300 -0.433 0.000 0.995 651 D CA 0.855 54.605 54.000 -0.417 0.000 0.928 651 D CB -0.297 40.356 40.800 -0.243 0.000 0.887 651 D HN 0.590 nan 8.370 nan 0.000 0.529 652 Q N -0.704 118.806 119.800 -0.483 0.000 2.217 652 Q HA 0.092 4.432 4.340 -0.000 0.000 0.217 652 Q C -0.051 175.844 176.000 -0.173 0.000 0.844 652 Q CA -0.297 55.322 55.803 -0.307 0.000 0.957 652 Q CB 0.650 29.264 28.738 -0.208 0.000 1.127 652 Q HN 0.113 nan 8.270 nan 0.000 0.503 653 F N 2.299 122.031 119.950 -0.363 0.000 2.444 653 F HA 0.067 4.594 4.527 -0.000 0.000 0.331 653 F C 1.634 177.239 175.800 -0.324 0.000 1.167 653 F CA -1.080 56.710 58.000 -0.349 0.000 1.262 653 F CB 0.079 38.785 39.000 -0.492 0.000 1.196 653 F HN -0.097 nan 8.300 nan 0.000 0.583 654 T N -1.552 112.980 114.554 -0.036 0.000 2.795 654 T HA -0.012 4.338 4.350 -0.000 0.000 0.314 654 T C 1.159 175.782 174.700 -0.129 0.000 1.069 654 T CA -0.528 61.516 62.100 -0.093 0.000 1.071 654 T CB 0.703 69.522 68.868 -0.082 0.000 0.988 654 T HN 0.606 nan 8.240 nan 0.000 0.543 655 E N 0.406 120.527 120.200 -0.132 0.000 2.118 655 E HA -0.218 4.132 4.350 -0.000 0.000 0.195 655 E C 1.886 178.427 176.600 -0.099 0.000 0.992 655 E CA 1.749 58.070 56.400 -0.132 0.000 0.804 655 E CB -0.212 29.395 29.700 -0.155 0.000 0.741 655 E HN 0.944 nan 8.360 nan 0.000 0.458 656 E N 0.322 120.470 120.200 -0.086 0.000 2.028 656 E HA -0.204 4.146 4.350 -0.000 0.000 0.191 656 E C 2.347 178.909 176.600 -0.063 0.000 0.988 656 E CA 0.922 57.286 56.400 -0.061 0.000 0.799 656 E CB -0.125 29.542 29.700 -0.055 0.000 0.755 656 E HN 0.069 nan 8.360 nan 0.000 0.447 657 R N 0.295 120.738 120.500 -0.094 0.000 2.096 657 R HA -0.114 4.226 4.340 -0.000 0.000 0.235 657 R C 2.449 178.703 176.300 -0.077 0.000 1.127 657 R CA 1.341 57.374 56.100 -0.113 0.000 0.968 657 R CB -0.014 30.158 30.300 -0.213 0.000 0.861 657 R HN 0.134 nan 8.270 nan 0.000 0.440 658 R N -0.375 120.041 120.500 -0.140 0.000 2.073 658 R HA -0.049 4.291 4.340 -0.000 0.000 0.234 658 R C 2.361 178.720 176.300 0.099 0.000 1.134 658 R CA 1.804 57.800 56.100 -0.174 0.000 0.952 658 R CB -0.272 29.779 30.300 -0.415 0.000 0.850 658 R HN 0.174 nan 8.270 nan 0.000 0.433 659 S N 0.630 116.355 115.700 0.042 0.000 2.382 659 S HA -0.143 4.327 4.470 -0.000 0.000 0.228 659 S C 2.017 176.663 174.600 0.077 0.000 1.027 659 S CA 1.333 59.580 58.200 0.077 0.000 0.991 659 S CB -0.193 63.035 63.200 0.047 0.000 0.823 659 S HN 0.285 nan 8.310 nan 0.000 0.469 660 S N 1.409 117.135 115.700 0.045 0.000 2.348 660 S HA -0.026 4.444 4.470 -0.000 0.000 0.221 660 S C 1.799 176.432 174.600 0.056 0.000 1.033 660 S CA 1.071 59.292 58.200 0.035 0.000 1.010 660 S CB -0.454 62.747 63.200 0.001 0.000 0.891 660 S HN 0.462 nan 8.310 nan 0.000 0.442 661 I N 1.158 121.784 120.570 0.093 0.000 2.226 661 I HA -0.184 3.986 4.170 -0.000 0.000 0.245 661 I C 2.247 178.413 176.117 0.082 0.000 1.100 661 I CA 0.992 62.368 61.300 0.127 0.000 1.374 661 I CB -0.369 37.782 38.000 0.253 0.000 1.057 661 I HN 0.296 nan 8.210 nan 0.000 0.413 662 L N 0.116 121.409 121.223 0.117 0.000 2.012 662 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 662 L C 2.681 179.574 176.870 0.038 0.000 1.073 662 L CA 1.801 56.681 54.840 0.066 0.000 0.748 662 L CB -0.820 41.333 42.059 0.156 0.000 0.891 662 L HN 0.284 nan 8.230 nan 0.000 0.431 663 T N -0.957 113.632 114.554 0.057 0.000 2.708 663 T HA -0.198 4.152 4.350 -0.000 0.000 0.266 663 T C 1.682 176.376 174.700 -0.010 0.000 1.037 663 T CA 1.475 63.603 62.100 0.048 0.000 1.146 663 T CB -0.245 68.672 68.868 0.083 0.000 0.865 663 T HN 0.409 nan 8.240 nan 0.000 0.435 664 E N 0.751 120.944 120.200 -0.011 0.000 2.085 664 E HA -0.117 4.233 4.350 -0.000 0.000 0.194 664 E C 2.410 178.943 176.600 -0.112 0.000 0.994 664 E CA 1.448 57.819 56.400 -0.047 0.000 0.801 664 E CB -0.353 29.328 29.700 -0.032 0.000 0.743 664 E HN 0.398 nan 8.360 nan 0.000 0.453 665 T N 1.452 115.942 114.554 -0.105 0.000 2.867 665 T HA -0.080 4.270 4.350 -0.000 0.000 0.268 665 T C 1.919 176.566 174.700 -0.088 0.000 1.057 665 T CA 0.713 62.735 62.100 -0.131 0.000 1.136 665 T CB -0.053 68.722 68.868 -0.155 0.000 0.874 665 T HN 0.077 nan 8.240 nan 0.000 0.466 666 L N 0.085 121.211 121.223 -0.162 0.000 2.068 666 L HA 0.056 4.396 4.340 -0.000 0.000 0.204 666 L C 2.883 179.521 176.870 -0.386 0.000 1.076 666 L CA 1.089 55.705 54.840 -0.374 0.000 0.753 666 L CB -0.393 41.283 42.059 -0.638 0.000 0.910 666 L HN 0.079 nan 8.230 nan 0.000 0.439 667 R N -0.212 120.102 120.500 -0.311 0.000 2.091 667 R HA -0.217 4.123 4.340 -0.000 0.000 0.238 667 R C 2.398 178.648 176.300 -0.083 0.000 1.136 667 R CA 1.623 57.662 56.100 -0.101 0.000 0.959 667 R CB -0.284 30.015 30.300 -0.002 0.000 0.856 667 R HN 0.236 nan 8.270 nan 0.000 0.437 668 R N 0.168 120.558 120.500 -0.184 0.000 2.075 668 R HA -0.091 4.249 4.340 -0.000 0.000 0.230 668 R C 0.349 176.494 176.300 -0.258 0.000 1.140 668 R CA 1.403 57.312 56.100 -0.319 0.000 0.928 668 R CB -0.103 29.834 30.300 -0.604 0.000 0.834 668 R HN 0.025 nan 8.270 nan 0.000 0.429 669 F N 2.469 122.461 119.950 0.070 0.000 2.733 669 F HA 0.188 4.715 4.527 -0.000 0.000 0.344 669 F C 0.304 176.249 175.800 0.241 0.000 1.179 669 F CA 0.270 58.364 58.000 0.156 0.000 1.316 669 F CB -0.798 38.338 39.000 0.228 0.000 1.577 669 F HN 0.268 nan 8.300 nan 0.000 0.591 670 S N 0.000 115.876 115.700 0.293 0.000 2.498 670 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 670 S CA 0.000 58.363 58.200 0.272 0.000 1.107 670 S CB 0.000 63.345 63.200 0.242 0.000 0.593 670 S HN 0.000 nan 8.310 nan 0.000 0.517