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 1r0x_1_C DATA FIRST_RESID 388 DATA SEQUENCE STTGIIMENV TAFWEEGFGE LLEKXXXXXX 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 -1.471 113.112 114.554 0.049 0.000 2.831 389 T HA 0.877 5.227 4.350 -0.000 0.000 0.287 389 T C -0.502 174.227 174.700 0.050 0.000 1.070 389 T CA -0.683 61.453 62.100 0.060 0.000 1.010 389 T CB 1.699 70.614 68.868 0.077 0.000 1.264 389 T HN 1.051 nan 8.240 nan 0.000 0.532 390 T N -1.000 113.588 114.554 0.057 0.000 2.906 390 T HA 0.691 5.041 4.350 -0.000 0.000 0.295 390 T C 0.348 175.086 174.700 0.063 0.000 1.061 390 T CA -0.150 61.985 62.100 0.059 0.000 1.000 390 T CB 1.074 69.988 68.868 0.076 0.000 1.103 390 T HN 1.063 nan 8.240 nan 0.000 0.486 391 G N 1.602 110.438 108.800 0.060 0.000 2.580 391 G HA2 0.660 4.620 3.960 -0.000 0.000 0.278 391 G HA3 0.660 4.620 3.960 -0.000 0.000 0.278 391 G C -0.990 173.955 174.900 0.075 0.000 1.212 391 G CA -0.582 44.554 45.100 0.060 0.000 0.939 391 G HN 0.890 nan 8.290 nan 0.000 0.513 392 I N -0.556 120.052 120.570 0.064 0.000 2.610 392 I HA 0.541 4.711 4.170 -0.000 0.000 0.289 392 I C -1.390 174.750 176.117 0.039 0.000 1.163 392 I CA -0.926 60.416 61.300 0.070 0.000 1.044 392 I CB 1.699 39.711 38.000 0.020 0.000 1.251 392 I HN 0.324 nan 8.210 nan 0.000 0.424 393 I N 7.525 128.117 120.570 0.036 0.000 2.569 393 I HA 0.509 4.679 4.170 -0.000 0.000 0.296 393 I C -0.789 175.314 176.117 -0.022 0.000 1.028 393 I CA -0.717 60.581 61.300 -0.004 0.000 1.082 393 I CB 2.231 40.230 38.000 -0.001 0.000 1.264 393 I HN 0.489 nan 8.210 nan 0.000 0.429 394 M N 5.008 124.565 119.600 -0.072 0.000 2.213 394 M HA 0.380 4.860 4.480 -0.000 0.000 0.286 394 M C -1.280 174.953 176.300 -0.111 0.000 1.008 394 M CA -0.472 54.775 55.300 -0.089 0.000 0.937 394 M CB 2.424 34.955 32.600 -0.116 0.000 1.600 394 M HN 0.458 nan 8.290 nan 0.000 0.450 395 E N 2.538 122.686 120.200 -0.086 0.000 2.182 395 E HA 0.235 4.585 4.350 -0.000 0.000 0.258 395 E C -0.356 176.197 176.600 -0.079 0.000 0.879 395 E CA -0.256 56.095 56.400 -0.081 0.000 0.754 395 E CB 1.143 30.809 29.700 -0.057 0.000 1.162 395 E HN 0.784 nan 8.360 nan 0.000 0.419 396 N N 2.373 121.021 118.700 -0.086 0.000 2.727 396 N HA -0.187 4.553 4.740 -0.000 0.000 0.249 396 N C -0.904 174.552 175.510 -0.090 0.000 1.048 396 N CA -0.164 52.840 53.050 -0.077 0.000 0.714 396 N CB -0.255 38.199 38.487 -0.055 0.000 0.959 396 N HN 0.124 nan 8.380 nan 0.000 0.544 397 V N 1.451 121.299 119.914 -0.110 0.000 2.508 397 V HA 0.217 4.337 4.120 -0.000 0.000 0.281 397 V C 0.816 176.808 176.094 -0.171 0.000 1.041 397 V CA 0.412 62.633 62.300 -0.131 0.000 1.016 397 V CB 1.499 33.245 31.823 -0.129 0.000 0.984 397 V HN 0.204 nan 8.190 nan 0.000 0.478 398 T N 4.429 118.848 114.554 -0.224 0.000 2.848 398 T HA 0.740 5.090 4.350 -0.000 0.000 0.285 398 T C -0.346 174.048 174.700 -0.509 0.000 0.995 398 T CA -0.315 61.568 62.100 -0.362 0.000 0.970 398 T CB 1.673 70.310 68.868 -0.385 0.000 0.976 398 T HN 0.913 nan 8.240 nan 0.000 0.441 399 A N 2.911 125.385 122.820 -0.577 0.000 2.374 399 A HA 0.865 5.185 4.320 -0.000 0.000 0.305 399 A C -1.324 175.890 177.584 -0.617 0.000 1.053 399 A CA -0.620 51.089 52.037 -0.547 0.000 0.726 399 A CB 0.744 19.492 19.000 -0.420 0.000 1.229 399 A HN 0.650 nan 8.150 nan 0.000 0.431 400 F N 0.061 119.908 119.950 -0.172 0.000 2.432 400 F HA 0.528 5.055 4.527 -0.000 0.000 0.329 400 F C 0.069 175.786 175.800 -0.138 0.000 1.076 400 F CA -0.566 57.382 58.000 -0.086 0.000 1.018 400 F CB 0.982 39.983 39.000 0.001 0.000 1.201 400 F HN 0.646 nan 8.300 nan 0.000 0.489 401 W N 2.772 124.177 121.300 0.176 0.000 2.322 401 W HA 0.218 4.878 4.660 -0.000 0.000 0.328 401 W C 0.033 176.616 176.519 0.106 0.000 1.395 401 W CA 0.299 57.719 57.345 0.125 0.000 1.267 401 W CB 0.220 29.783 29.460 0.172 0.000 1.259 401 W HN 0.300 nan 8.180 nan 0.000 0.560 402 E N 2.448 122.835 120.200 0.313 0.000 2.367 402 E HA 0.179 4.529 4.350 -0.000 0.000 0.273 402 E C -0.819 175.941 176.600 0.265 0.000 0.903 402 E CA -1.094 55.437 56.400 0.218 0.000 0.764 402 E CB 1.600 31.355 29.700 0.092 0.000 1.252 402 E HN 0.399 nan 8.360 nan 0.000 0.446 403 E N 0.090 120.404 120.200 0.190 0.000 2.414 403 E HA 0.187 4.537 4.350 -0.000 0.000 0.263 403 E C 0.764 177.457 176.600 0.155 0.000 1.000 403 E CA 1.056 57.558 56.400 0.171 0.000 0.914 403 E CB 0.476 30.242 29.700 0.111 0.000 0.948 403 E HN 0.867 nan 8.360 nan 0.000 0.444 404 G N 3.311 112.200 108.800 0.148 0.000 2.284 404 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.230 404 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.230 404 G C 0.632 175.578 174.900 0.077 0.000 1.021 404 G CA 0.306 45.466 45.100 0.100 0.000 0.619 404 G HN 0.629 nan 8.290 nan 0.000 0.510 405 F N 2.266 122.202 119.950 -0.022 0.000 2.134 405 F HA 0.174 4.701 4.527 -0.000 0.000 0.299 405 F C 2.540 178.221 175.800 -0.198 0.000 1.097 405 F CA 2.562 60.496 58.000 -0.110 0.000 1.264 405 F CB -0.357 38.543 39.000 -0.167 0.000 1.001 405 F HN 0.233 nan 8.300 nan 0.000 0.479 406 G N 0.303 108.859 108.800 -0.406 0.000 2.442 406 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.219 406 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.219 406 G C 1.417 175.854 174.900 -0.771 0.000 1.141 406 G CA 1.009 45.342 45.100 -1.278 0.000 0.763 406 G HN 0.426 nan 8.290 nan 0.000 0.554 407 E N 0.883 120.914 120.200 -0.282 0.000 2.051 407 E HA -0.103 4.247 4.350 -0.000 0.000 0.192 407 E C 2.495 179.021 176.600 -0.123 0.000 0.991 407 E CA 0.344 56.711 56.400 -0.055 0.000 0.799 407 E CB -1.005 28.707 29.700 0.020 0.000 0.748 407 E HN 0.370 nan 8.360 nan 0.000 0.449 408 L N 0.864 121.977 121.223 -0.183 0.000 1.997 408 L HA -0.207 4.133 4.340 -0.000 0.000 0.216 408 L C 2.532 179.257 176.870 -0.241 0.000 1.074 408 L CA 1.594 56.321 54.840 -0.188 0.000 0.763 408 L CB -0.515 41.437 42.059 -0.178 0.000 0.890 408 L HN 0.163 nan 8.230 nan 0.000 0.434 409 L N -0.371 120.596 121.223 -0.425 0.000 2.131 409 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 409 L C 2.083 178.877 176.870 -0.127 0.000 1.092 409 L CA 0.917 55.566 54.840 -0.317 0.000 0.759 409 L CB -0.396 41.398 42.059 -0.442 0.000 0.903 409 L HN 0.318 nan 8.230 nan 0.000 0.435 410 E N 0.242 120.390 120.200 -0.087 0.000 2.527 410 E HA -0.108 4.242 4.350 -0.000 0.000 0.204 410 E C -0.105 176.473 176.600 -0.037 0.000 1.132 410 E CA 0.498 56.903 56.400 0.009 0.000 0.905 410 E CB 0.168 29.921 29.700 0.088 0.000 0.875 410 E HN 0.383 nan 8.360 nan 0.000 0.548 431 S N -0.017 115.700 115.700 0.028 0.000 2.365 431 S HA -0.231 4.239 4.470 -0.000 0.000 0.225 431 S C 1.656 176.194 174.600 -0.104 0.000 1.039 431 S CA 2.294 60.461 58.200 -0.055 0.000 1.033 431 S CB -0.382 62.724 63.200 -0.157 0.000 0.887 431 S HN 0.526 nan 8.310 nan 0.000 0.447 432 H N 0.803 119.841 119.070 -0.054 0.000 2.290 432 H HA -0.022 4.534 4.556 -0.000 0.000 0.298 432 H C 2.097 177.378 175.328 -0.078 0.000 1.087 432 H CA 1.766 57.774 56.048 -0.067 0.000 1.291 432 H CB -0.251 29.457 29.762 -0.089 0.000 1.369 432 H HN 0.237 nan 8.280 nan 0.000 0.492 433 L N -0.468 120.730 121.223 -0.042 0.000 2.043 433 L HA -0.271 4.069 4.340 -0.000 0.000 0.212 433 L C 2.435 179.319 176.870 0.023 0.000 1.075 433 L CA 0.998 55.735 54.840 -0.172 0.000 0.752 433 L CB -0.498 41.106 42.059 -0.759 0.000 0.891 433 L HN 0.481 nan 8.230 nan 0.000 0.432 434 C N -0.878 118.470 119.300 0.081 0.000 2.450 434 C HA -0.066 4.394 4.460 -0.000 0.000 0.279 434 C C 2.672 177.715 174.990 0.088 0.000 1.335 434 C CA 0.028 59.143 59.018 0.161 0.000 1.749 434 C CB -0.589 27.251 27.740 0.167 0.000 1.963 434 C HN 0.390 nan 8.230 nan 0.000 0.501 435 L N 0.533 121.787 121.223 0.051 0.000 2.072 435 L HA -0.014 4.325 4.340 -0.000 0.000 0.205 435 L C 2.285 179.177 176.870 0.036 0.000 1.079 435 L CA 1.717 56.576 54.840 0.032 0.000 0.752 435 L CB -0.427 41.645 42.059 0.021 0.000 0.906 435 L HN 0.145 nan 8.230 nan 0.000 0.436 436 V N -0.067 119.878 119.914 0.052 0.000 3.510 436 V HA 0.171 4.291 4.120 -0.000 0.000 0.270 436 V C 1.422 177.536 176.094 0.033 0.000 1.201 436 V CA 0.746 63.071 62.300 0.042 0.000 1.166 436 V CB -1.307 30.545 31.823 0.048 0.000 0.825 436 V HN 0.648 nan 8.190 nan 0.000 0.484 437 G N 1.702 110.525 108.800 0.038 0.000 2.295 437 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.287 437 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.287 437 G C -0.096 174.860 174.900 0.092 0.000 1.055 437 G CA 0.112 45.200 45.100 -0.021 0.000 0.922 437 G HN 0.543 nan 8.290 nan 0.000 0.503 438 N N 1.161 120.019 118.700 0.264 0.000 2.479 438 N HA 0.393 5.133 4.740 -0.000 0.000 0.285 438 N C -2.593 173.282 175.510 0.609 0.000 1.075 438 N CA -1.262 52.014 53.050 0.376 0.000 0.967 438 N CB 1.815 40.473 38.487 0.285 0.000 1.137 438 N HN 0.123 nan 8.380 nan 0.000 0.472 439 P HA 0.008 nan 4.420 nan 0.000 0.276 439 P C 0.852 178.262 177.300 0.183 0.000 1.230 439 P CA -0.166 63.073 63.100 0.233 0.000 0.776 439 P CB 1.260 32.986 31.700 0.044 0.000 0.888 440 V N 3.996 123.840 119.914 -0.117 0.000 2.488 440 V HA 0.049 4.169 4.120 -0.000 0.000 0.246 440 V C 0.673 176.697 176.094 -0.116 0.000 1.046 440 V CA 1.415 63.589 62.300 -0.211 0.000 1.053 440 V CB -0.279 31.149 31.823 -0.658 0.000 0.679 440 V HN 0.350 nan 8.190 nan 0.000 0.458 441 L N 0.353 121.463 121.223 -0.188 0.000 2.455 441 L HA 0.532 4.872 4.340 -0.000 0.000 0.264 441 L C -0.804 175.957 176.870 -0.181 0.000 0.968 441 L CA -0.424 54.327 54.840 -0.149 0.000 0.827 441 L CB 2.158 44.115 42.059 -0.170 0.000 1.317 441 L HN -0.084 nan 8.230 nan 0.000 0.407 442 K N 3.027 123.360 120.400 -0.111 0.000 2.507 442 K HA 0.386 4.706 4.320 -0.000 0.000 0.252 442 K C -0.853 175.701 176.600 -0.077 0.000 0.943 442 K CA -0.532 55.693 56.287 -0.104 0.000 0.808 442 K CB 0.967 33.444 32.500 -0.037 0.000 1.142 442 K HN 0.647 nan 8.250 nan 0.000 0.426 443 N N 3.359 122.003 118.700 -0.094 0.000 2.708 443 N HA -0.179 4.560 4.740 -0.000 0.000 0.255 443 N C -0.826 174.635 175.510 -0.082 0.000 1.046 443 N CA 0.753 53.759 53.050 -0.073 0.000 0.715 443 N CB -0.793 37.669 38.487 -0.041 0.000 0.895 443 N HN 0.478 nan 8.380 nan 0.000 0.545 444 I N 0.911 121.417 120.570 -0.107 0.000 2.342 444 I HA 0.228 4.398 4.170 -0.000 0.000 0.291 444 I C 0.595 176.614 176.117 -0.165 0.000 1.010 444 I CA -0.111 61.114 61.300 -0.124 0.000 1.308 444 I CB 0.877 38.805 38.000 -0.120 0.000 1.400 444 I HN 0.078 nan 8.210 nan 0.000 0.488 445 N N 7.617 126.176 118.700 -0.234 0.000 2.296 445 N HA 0.754 5.494 4.740 -0.000 0.000 0.294 445 N C -1.027 174.092 175.510 -0.651 0.000 1.033 445 N CA -0.461 52.397 53.050 -0.321 0.000 0.839 445 N CB 3.078 41.420 38.487 -0.242 0.000 1.395 445 N HN 0.405 nan 8.380 nan 0.000 0.479 446 L N -0.384 120.496 121.223 -0.572 0.000 2.653 446 L HA 0.605 4.945 4.340 -0.000 0.000 0.257 446 L C -1.109 175.608 176.870 -0.257 0.000 0.969 446 L CA -0.790 53.592 54.840 -0.763 0.000 0.869 446 L CB 1.883 43.637 42.059 -0.510 0.000 1.439 446 L HN 0.498 nan 8.230 nan 0.000 0.414 447 N N 1.717 120.397 118.700 -0.032 0.000 2.594 447 N HA 0.661 5.401 4.740 -0.000 0.000 0.280 447 N C -1.733 173.851 175.510 0.123 0.000 1.156 447 N CA -0.489 52.591 53.050 0.051 0.000 0.831 447 N CB 1.031 39.555 38.487 0.062 0.000 1.379 447 N HN 0.647 nan 8.380 nan 0.000 0.536 448 I N 1.923 122.547 120.570 0.090 0.000 2.378 448 I HA 0.383 4.553 4.170 -0.000 0.000 0.291 448 I C 0.245 176.406 176.117 0.074 0.000 0.992 448 I CA -0.632 60.728 61.300 0.100 0.000 1.154 448 I CB 1.430 39.488 38.000 0.097 0.000 1.315 448 I HN 0.442 nan 8.210 nan 0.000 0.448 449 E N 4.661 124.903 120.200 0.070 0.000 2.318 449 E HA 0.263 4.613 4.350 -0.000 0.000 0.265 449 E C -0.223 176.409 176.600 0.055 0.000 1.069 449 E CA -0.823 55.610 56.400 0.055 0.000 0.893 449 E CB 1.042 30.771 29.700 0.048 0.000 1.076 449 E HN 0.292 nan 8.360 nan 0.000 0.414 450 K N 0.193 120.622 120.400 0.048 0.000 2.504 450 K HA 0.015 4.335 4.320 -0.000 0.000 0.278 450 K C 0.945 177.573 176.600 0.048 0.000 1.025 450 K CA 1.233 57.549 56.287 0.049 0.000 1.093 450 K CB -0.152 32.373 32.500 0.041 0.000 0.873 450 K HN 0.826 nan 8.250 nan 0.000 0.483 451 G N 2.287 111.120 108.800 0.056 0.000 2.179 451 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.260 451 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.260 451 G C -0.040 174.888 174.900 0.045 0.000 0.977 451 G CA 0.065 45.194 45.100 0.048 0.000 0.641 451 G HN 0.644 nan 8.290 nan 0.000 0.533 452 E N -0.098 120.135 120.200 0.056 0.000 2.349 452 E HA 0.498 4.848 4.350 -0.000 0.000 0.262 452 E C 0.328 176.971 176.600 0.072 0.000 1.088 452 E CA -0.504 55.932 56.400 0.060 0.000 0.899 452 E CB 0.723 30.464 29.700 0.068 0.000 1.044 452 E HN 0.203 nan 8.360 nan 0.000 0.420 453 M N 3.738 123.384 119.600 0.075 0.000 2.129 453 M HA 0.239 4.719 4.480 -0.000 0.000 0.348 453 M C -1.403 174.971 176.300 0.124 0.000 1.116 453 M CA -0.558 54.801 55.300 0.098 0.000 1.022 453 M CB 0.675 33.329 32.600 0.090 0.000 1.599 453 M HN 0.438 nan 8.290 nan 0.000 0.449 454 L N 4.839 126.146 121.223 0.139 0.000 2.264 454 L HA 0.556 4.896 4.340 -0.000 0.000 0.289 454 L C -0.548 176.429 176.870 0.179 0.000 1.044 454 L CA -0.241 54.696 54.840 0.162 0.000 0.807 454 L CB 1.402 43.559 42.059 0.162 0.000 1.192 454 L HN 0.879 nan 8.230 nan 0.000 0.425 455 A N 7.211 130.148 122.820 0.195 0.000 2.269 455 A HA 0.541 4.861 4.320 -0.000 0.000 0.302 455 A C -0.353 177.357 177.584 0.210 0.000 1.266 455 A CA -0.473 51.691 52.037 0.211 0.000 0.894 455 A CB 0.139 19.270 19.000 0.220 0.000 1.147 455 A HN 0.738 nan 8.150 nan 0.000 0.537 456 I N 2.585 123.274 120.570 0.198 0.000 2.321 456 I HA 0.419 4.589 4.170 -0.000 0.000 0.291 456 I C 0.645 176.875 176.117 0.187 0.000 0.998 456 I CA 0.006 61.418 61.300 0.187 0.000 1.227 456 I CB 1.793 39.888 38.000 0.159 0.000 1.368 456 I HN 0.704 nan 8.210 nan 0.000 0.466 457 T N 3.437 118.105 114.554 0.191 0.000 2.669 457 T HA 0.927 5.277 4.350 -0.000 0.000 0.283 457 T C -0.411 174.396 174.700 0.178 0.000 1.019 457 T CA -0.035 62.177 62.100 0.186 0.000 1.039 457 T CB 1.978 70.968 68.868 0.204 0.000 1.374 457 T HN 0.935 nan 8.240 nan 0.000 0.523 458 G N 0.823 109.730 108.800 0.178 0.000 2.350 458 G HA2 0.392 4.352 3.960 -0.000 0.000 0.276 458 G HA3 0.392 4.352 3.960 -0.000 0.000 0.276 458 G C -0.620 174.380 174.900 0.167 0.000 1.313 458 G CA 0.108 45.309 45.100 0.167 0.000 0.903 458 G HN 1.338 nan 8.290 nan 0.000 0.490 459 S N -1.124 114.688 115.700 0.187 0.000 2.669 459 S HA 0.648 5.118 4.470 -0.000 0.000 0.270 459 S C 0.735 175.433 174.600 0.164 0.000 1.225 459 S CA 0.616 58.927 58.200 0.185 0.000 0.991 459 S CB 1.408 64.778 63.200 0.283 0.000 0.987 459 S HN 1.990 nan 8.310 nan 0.000 0.552 460 T N -0.795 113.841 114.554 0.136 0.000 2.930 460 T HA 0.422 4.772 4.350 -0.000 0.000 0.306 460 T C 1.381 176.156 174.700 0.125 0.000 1.045 460 T CA 0.542 62.713 62.100 0.117 0.000 1.134 460 T CB -0.577 68.345 68.868 0.091 0.000 0.961 460 T HN 2.166 nan 8.240 nan 0.000 0.545 461 G N 3.090 111.964 108.800 0.124 0.000 2.258 461 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.274 461 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.274 461 G C 0.890 175.870 174.900 0.134 0.000 1.021 461 G CA 0.914 46.095 45.100 0.135 0.000 0.798 461 G HN 1.655 nan 8.290 nan 0.000 0.507 462 S N -1.317 114.462 115.700 0.132 0.000 2.561 462 S HA 0.395 4.865 4.470 -0.000 0.000 0.225 462 S C 2.015 176.680 174.600 0.108 0.000 0.977 462 S CA 1.094 59.366 58.200 0.120 0.000 0.926 462 S CB 0.300 63.597 63.200 0.161 0.000 0.769 462 S HN 2.294 nan 8.310 nan 0.000 0.533 463 G N 1.141 110.008 108.800 0.112 0.000 2.168 463 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.197 463 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.197 463 G C 0.688 175.637 174.900 0.080 0.000 0.997 463 G CA 0.148 45.299 45.100 0.086 0.000 0.658 463 G HN 0.472 nan 8.290 nan 0.000 0.513 464 K N -0.016 120.446 120.400 0.102 0.000 1.978 464 K HA -0.062 4.258 4.320 -0.000 0.000 0.214 464 K C 2.552 179.217 176.600 0.108 0.000 1.049 464 K CA 1.979 58.331 56.287 0.108 0.000 0.939 464 K CB -0.525 32.051 32.500 0.126 0.000 0.721 464 K HN 0.252 nan 8.250 nan 0.000 0.441 465 T N 1.189 115.817 114.554 0.123 0.000 2.699 465 T HA -0.150 4.200 4.350 -0.000 0.000 0.268 465 T C 2.101 176.862 174.700 0.102 0.000 1.036 465 T CA 1.746 63.926 62.100 0.135 0.000 1.147 465 T CB -0.270 68.681 68.868 0.139 0.000 0.862 465 T HN 0.169 nan 8.240 nan 0.000 0.446 466 S N 1.006 116.769 115.700 0.105 0.000 2.399 466 S HA -0.013 4.457 4.470 -0.000 0.000 0.231 466 S C 1.856 176.460 174.600 0.007 0.000 1.022 466 S CA 0.421 58.696 58.200 0.125 0.000 0.983 466 S CB -0.396 62.868 63.200 0.107 0.000 0.803 466 S HN 0.219 nan 8.310 nan 0.000 0.480 467 L N 1.577 122.801 121.223 0.002 0.000 2.046 467 L HA 0.007 4.347 4.340 -0.000 0.000 0.208 467 L C 1.803 178.650 176.870 -0.038 0.000 1.077 467 L CA 1.559 56.381 54.840 -0.030 0.000 0.747 467 L CB -1.000 41.058 42.059 -0.002 0.000 0.896 467 L HN 0.185 nan 8.230 nan 0.000 0.432 468 L N -1.047 120.171 121.223 -0.008 0.000 2.083 468 L HA -0.199 4.141 4.340 -0.000 0.000 0.209 468 L C 2.482 179.260 176.870 -0.153 0.000 1.083 468 L CA 1.544 56.352 54.840 -0.054 0.000 0.752 468 L CB -1.092 40.984 42.059 0.028 0.000 0.899 468 L HN 0.270 nan 8.230 nan 0.000 0.433 469 M N -1.620 117.916 119.600 -0.107 0.000 2.159 469 M HA -0.181 4.299 4.480 -0.000 0.000 0.263 469 M C 2.330 178.564 176.300 -0.111 0.000 1.063 469 M CA 1.396 56.635 55.300 -0.102 0.000 1.110 469 M CB -1.117 31.552 32.600 0.115 0.000 1.374 469 M HN 0.223 nan 8.290 nan 0.000 0.411 470 L N 0.563 121.714 121.223 -0.121 0.000 2.056 470 L HA -0.087 4.253 4.340 -0.000 0.000 0.207 470 L C 2.211 179.031 176.870 -0.083 0.000 1.078 470 L CA 1.476 56.236 54.840 -0.134 0.000 0.749 470 L CB -0.528 41.439 42.059 -0.153 0.000 0.901 470 L HN 0.161 nan 8.230 nan 0.000 0.433 471 I N -0.985 119.530 120.570 -0.092 0.000 2.208 471 I HA -0.338 3.832 4.170 -0.000 0.000 0.245 471 I C 2.131 178.211 176.117 -0.062 0.000 1.097 471 I CA 1.326 62.566 61.300 -0.099 0.000 1.363 471 I CB -0.334 37.541 38.000 -0.208 0.000 1.051 471 I HN 0.218 nan 8.210 nan 0.000 0.413 472 L N 0.405 121.557 121.223 -0.118 0.000 2.551 472 L HA 0.028 4.368 4.340 -0.000 0.000 0.228 472 L C 1.628 178.464 176.870 -0.056 0.000 1.153 472 L CA 0.739 55.514 54.840 -0.109 0.000 0.851 472 L CB -0.569 41.353 42.059 -0.227 0.000 0.959 472 L HN 0.562 nan 8.230 nan 0.000 0.451 473 G N -0.446 108.326 108.800 -0.047 0.000 2.143 473 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.249 473 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.249 473 G C 0.773 175.641 174.900 -0.054 0.000 0.981 473 G CA 0.324 45.398 45.100 -0.042 0.000 0.665 473 G HN 0.384 nan 8.290 nan 0.000 0.528 474 E N -1.260 118.904 120.200 -0.060 0.000 2.400 474 E HA 0.206 4.556 4.350 -0.000 0.000 0.195 474 E C 0.862 177.442 176.600 -0.033 0.000 1.012 474 E CA 0.165 56.553 56.400 -0.020 0.000 0.875 474 E CB 0.477 30.181 29.700 0.007 0.000 0.859 474 E HN 0.515 nan 8.360 nan 0.000 0.498 475 L N 2.776 123.910 121.223 -0.150 0.000 2.322 475 L HA 0.179 4.519 4.340 -0.000 0.000 0.281 475 L C -0.390 176.322 176.870 -0.264 0.000 1.014 475 L CA -0.713 53.899 54.840 -0.380 0.000 0.815 475 L CB 1.359 43.021 42.059 -0.663 0.000 1.247 475 L HN -0.158 nan 8.230 nan 0.000 0.421 476 E N 4.456 124.504 120.200 -0.253 0.000 2.194 476 E HA 0.432 4.782 4.350 -0.000 0.000 0.284 476 E C -0.656 175.836 176.600 -0.179 0.000 1.035 476 E CA -0.582 55.721 56.400 -0.161 0.000 0.836 476 E CB 1.148 30.785 29.700 -0.105 0.000 1.070 476 E HN 0.680 nan 8.360 nan 0.000 0.401 477 A N 3.152 125.883 122.820 -0.148 0.000 2.409 477 A HA 0.278 4.598 4.320 -0.000 0.000 0.262 477 A C 0.777 178.298 177.584 -0.105 0.000 1.113 477 A CA -0.449 51.495 52.037 -0.155 0.000 0.790 477 A CB 0.378 19.302 19.000 -0.127 0.000 1.046 477 A HN 0.677 nan 8.150 nan 0.000 0.496 478 S N 1.418 117.049 115.700 -0.115 0.000 2.499 478 S HA 0.098 4.568 4.470 -0.000 0.000 0.225 478 S C 0.446 175.056 174.600 0.017 0.000 1.050 478 S CA 0.372 58.578 58.200 0.010 0.000 0.928 478 S CB 0.096 63.422 63.200 0.211 0.000 0.803 478 S HN 0.838 nan 8.310 nan 0.000 0.506 479 E N 0.263 120.428 120.200 -0.059 0.000 2.277 479 E HA 0.611 4.961 4.350 -0.000 0.000 0.266 479 E C 0.087 176.642 176.600 -0.075 0.000 0.901 479 E CA -0.743 55.632 56.400 -0.041 0.000 0.782 479 E CB 1.953 31.636 29.700 -0.029 0.000 1.228 479 E HN 0.271 nan 8.360 nan 0.000 0.424 480 G N 0.688 109.456 108.800 -0.053 0.000 2.660 480 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.247 480 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.247 480 G C -1.132 173.735 174.900 -0.055 0.000 1.328 480 G CA -0.797 44.267 45.100 -0.059 0.000 0.884 480 G HN 0.376 nan 8.290 nan 0.000 0.531 481 I N 0.233 120.770 120.570 -0.055 0.000 2.499 481 I HA 0.550 4.720 4.170 -0.000 0.000 0.288 481 I C 0.099 176.188 176.117 -0.046 0.000 1.048 481 I CA -0.526 60.745 61.300 -0.048 0.000 1.062 481 I CB 1.862 39.838 38.000 -0.040 0.000 1.238 481 I HN 0.540 nan 8.210 nan 0.000 0.426 482 I N 6.336 126.883 120.570 -0.038 0.000 2.378 482 I HA 0.448 4.618 4.170 -0.000 0.000 0.291 482 I C -0.447 175.663 176.117 -0.013 0.000 0.992 482 I CA -0.693 60.603 61.300 -0.007 0.000 1.154 482 I CB 1.076 39.087 38.000 0.017 0.000 1.315 482 I HN 0.376 nan 8.210 nan 0.000 0.448 483 K N 6.196 126.609 120.400 0.022 0.000 2.463 483 K HA 0.664 4.984 4.320 -0.000 0.000 0.255 483 K C -1.236 175.416 176.600 0.086 0.000 0.942 483 K CA -0.860 55.421 56.287 -0.009 0.000 0.814 483 K CB 1.978 34.474 32.500 -0.007 0.000 1.122 483 K HN 0.791 nan 8.250 nan 0.000 0.425 484 H N -1.228 117.827 119.070 -0.025 0.000 2.987 484 H HA 0.499 5.055 4.556 -0.000 0.000 0.316 484 H C -1.346 173.970 175.328 -0.020 0.000 1.380 484 H CA -1.035 55.002 56.048 -0.018 0.000 1.160 484 H CB 1.104 30.855 29.762 -0.018 0.000 1.865 484 H HN 0.542 nan 8.280 nan 0.000 0.521 485 S N 0.220 115.955 115.700 0.059 0.000 2.638 485 S HA 0.868 5.338 4.470 -0.000 0.000 0.274 485 S C 0.424 175.056 174.600 0.054 0.000 1.157 485 S CA -0.382 57.813 58.200 -0.008 0.000 0.826 485 S CB 1.597 64.777 63.200 -0.033 0.000 1.139 485 S HN 2.131 nan 8.310 nan 0.000 0.474 486 G N 0.950 109.761 108.800 0.019 0.000 2.615 486 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.218 486 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.218 486 G C -0.794 174.120 174.900 0.022 0.000 1.339 486 G CA -0.494 44.616 45.100 0.017 0.000 0.884 486 G HN 0.894 nan 8.290 nan 0.000 0.559 487 R N -1.006 119.489 120.500 -0.009 0.000 2.459 487 R HA 0.579 4.919 4.340 -0.000 0.000 0.281 487 R C 0.383 176.641 176.300 -0.070 0.000 1.050 487 R CA 0.156 56.237 56.100 -0.030 0.000 1.055 487 R CB 1.650 31.919 30.300 -0.052 0.000 1.045 487 R HN 1.190 nan 8.270 nan 0.000 0.495 488 V N 1.122 121.001 119.914 -0.058 0.000 2.628 488 V HA 0.610 4.730 4.120 -0.000 0.000 0.306 488 V C -0.901 175.140 176.094 -0.089 0.000 1.045 488 V CA -0.330 61.909 62.300 -0.102 0.000 0.905 488 V CB 2.048 33.829 31.823 -0.069 0.000 0.997 488 V HN 0.709 nan 8.190 nan 0.000 0.436 489 S N 5.837 121.435 115.700 -0.169 0.000 2.478 489 S HA 0.697 5.167 4.470 -0.000 0.000 0.312 489 S C -1.252 173.448 174.600 0.166 0.000 1.094 489 S CA -0.501 57.682 58.200 -0.028 0.000 1.081 489 S CB 0.960 64.058 63.200 -0.170 0.000 1.007 489 S HN 0.925 nan 8.310 nan 0.000 0.475 490 F N 5.388 125.389 119.950 0.086 0.000 2.467 490 F HA 0.606 5.133 4.527 -0.000 0.000 0.336 490 F C -0.459 175.445 175.800 0.173 0.000 1.123 490 F CA -1.456 56.616 58.000 0.119 0.000 0.964 490 F CB 1.059 40.128 39.000 0.115 0.000 1.136 490 F HN 0.630 nan 8.300 nan 0.000 0.447 491 C N 7.571 126.688 119.300 -0.304 0.000 2.225 491 C HA 0.657 5.117 4.460 -0.000 0.000 0.323 491 C C 0.067 174.597 174.990 -0.767 0.000 1.164 491 C CA -0.384 58.395 59.018 -0.399 0.000 1.565 491 C CB -1.612 26.025 27.740 -0.172 0.000 2.124 491 C HN 0.914 nan 8.230 nan 0.000 0.461 492 S N 4.063 119.242 115.700 -0.869 0.000 2.585 492 S HA 0.093 4.563 4.470 -0.000 0.000 0.273 492 S C 1.057 175.573 174.600 -0.140 0.000 1.339 492 S CA -0.113 57.731 58.200 -0.594 0.000 1.028 492 S CB 0.883 64.030 63.200 -0.088 0.000 0.906 492 S HN 0.923 nan 8.310 nan 0.000 0.528 493 Q N 0.401 120.217 119.800 0.026 0.000 2.152 493 Q HA -0.156 4.184 4.340 -0.000 0.000 0.206 493 Q C 0.158 176.256 176.000 0.163 0.000 0.985 493 Q CA 1.121 56.983 55.803 0.098 0.000 0.863 493 Q CB -0.092 28.733 28.738 0.146 0.000 0.904 493 Q HN 0.749 nan 8.270 nan 0.000 0.422 494 F N 1.154 121.157 119.950 0.089 0.000 2.411 494 F HA 0.303 4.830 4.527 -0.000 0.000 0.355 494 F C -0.766 175.113 175.800 0.131 0.000 1.117 494 F CA -0.794 57.278 58.000 0.119 0.000 1.139 494 F CB 1.169 40.253 39.000 0.139 0.000 1.120 494 F HN -0.227 nan 8.300 nan 0.000 0.493 495 S N 8.100 123.415 115.700 -0.641 0.000 2.416 495 S HA 0.124 4.594 4.470 -0.000 0.000 0.302 495 S C -0.530 173.547 174.600 -0.871 0.000 1.120 495 S CA -0.620 57.197 58.200 -0.639 0.000 1.067 495 S CB -0.416 62.503 63.200 -0.468 0.000 1.057 495 S HN 0.629 nan 8.310 nan 0.000 0.518 496 W N 3.215 124.173 121.300 -0.570 0.000 2.381 496 W HA 0.654 5.314 4.660 -0.000 0.000 0.329 496 W C -1.067 175.324 176.519 -0.213 0.000 1.157 496 W CA -1.328 55.810 57.345 -0.344 0.000 1.240 496 W CB 0.045 29.517 29.460 0.021 0.000 1.199 496 W HN 0.183 nan 8.180 nan 0.000 0.579 497 I N 4.956 125.540 120.570 0.023 0.000 2.478 497 I HA 0.195 4.365 4.170 -0.000 0.000 0.287 497 I C -0.011 176.117 176.117 0.019 0.000 1.042 497 I CA -1.400 59.852 61.300 -0.080 0.000 1.067 497 I CB 1.730 39.660 38.000 -0.117 0.000 1.233 497 I HN 0.348 nan 8.210 nan 0.000 0.431 498 M N 6.793 126.366 119.600 -0.045 0.000 2.359 498 M HA 0.437 4.917 4.480 -0.000 0.000 0.322 498 M C -2.297 173.943 176.300 -0.100 0.000 1.166 498 M CA -2.250 53.002 55.300 -0.079 0.000 1.067 498 M CB 0.395 32.833 32.600 -0.269 0.000 1.523 498 M HN 0.084 nan 8.290 nan 0.000 0.467 499 P HA 0.329 nan 4.420 nan 0.000 0.264 499 P C -0.021 177.233 177.300 -0.077 0.000 1.193 499 P CA 0.570 63.634 63.100 -0.060 0.000 0.763 499 P CB 0.340 32.020 31.700 -0.034 0.000 0.810 500 G N 1.178 109.934 108.800 -0.074 0.000 2.369 500 G HA2 0.252 4.212 3.960 -0.000 0.000 0.307 500 G HA3 0.252 4.212 3.960 -0.000 0.000 0.307 500 G C -0.491 174.362 174.900 -0.077 0.000 1.327 500 G CA -0.268 44.790 45.100 -0.071 0.000 0.963 500 G HN 0.618 nan 8.290 nan 0.000 0.590 501 T N -1.457 113.056 114.554 -0.068 0.000 2.732 501 T HA 0.564 4.914 4.350 -0.000 0.000 0.287 501 T C 1.841 176.504 174.700 -0.061 0.000 0.993 501 T CA 0.140 62.202 62.100 -0.064 0.000 0.966 501 T CB 0.857 69.692 68.868 -0.055 0.000 1.047 501 T HN 0.592 nan 8.240 nan 0.000 0.527 502 I N 0.331 120.880 120.570 -0.035 0.000 2.202 502 I HA -0.075 4.095 4.170 -0.000 0.000 0.242 502 I C 2.845 178.969 176.117 0.012 0.000 1.091 502 I CA 1.522 62.815 61.300 -0.012 0.000 1.368 502 I CB -0.413 37.615 38.000 0.046 0.000 1.058 502 I HN 0.798 nan 8.210 nan 0.000 0.410 503 K N 1.421 121.837 120.400 0.028 0.000 2.032 503 K HA -0.241 4.079 4.320 -0.000 0.000 0.209 503 K C 1.933 178.492 176.600 -0.069 0.000 1.048 503 K CA 1.821 58.114 56.287 0.010 0.000 0.927 503 K CB -0.061 32.364 32.500 -0.125 0.000 0.712 503 K HN 0.281 nan 8.250 nan 0.000 0.441 504 E N 0.146 120.302 120.200 -0.074 0.000 2.153 504 E HA -0.160 4.189 4.350 -0.000 0.000 0.194 504 E C 1.892 178.487 176.600 -0.009 0.000 0.988 504 E CA 0.943 57.319 56.400 -0.040 0.000 0.811 504 E CB -0.034 29.644 29.700 -0.037 0.000 0.746 504 E HN 0.371 nan 8.360 nan 0.000 0.466 505 N N 0.442 119.104 118.700 -0.064 0.000 2.188 505 N HA -0.104 4.636 4.740 -0.000 0.000 0.184 505 N C 1.854 177.337 175.510 -0.045 0.000 1.018 505 N CA 0.900 53.880 53.050 -0.116 0.000 0.858 505 N CB 0.063 38.449 38.487 -0.168 0.000 0.989 505 N HN 0.190 nan 8.380 nan 0.000 0.426 506 I N 1.532 122.095 120.570 -0.012 0.000 2.333 506 I HA -0.143 4.027 4.170 -0.000 0.000 0.246 506 I C 2.059 178.178 176.117 0.003 0.000 1.106 506 I CA 0.758 62.061 61.300 0.006 0.000 1.411 506 I CB -0.107 37.932 38.000 0.066 0.000 1.082 506 I HN 0.102 nan 8.210 nan 0.000 0.420 507 I N -1.560 118.980 120.570 -0.050 0.000 3.810 507 I HA 0.052 4.222 4.170 -0.000 0.000 0.322 507 I C 0.531 176.773 176.117 0.208 0.000 1.288 507 I CA -0.337 60.926 61.300 -0.062 0.000 1.143 507 I CB -0.529 37.364 38.000 -0.178 0.000 1.012 507 I HN -0.071 nan 8.210 nan 0.000 0.423 508 F N 4.789 124.776 119.950 0.062 0.000 2.355 508 F HA 0.215 4.742 4.527 -0.000 0.000 0.365 508 F C 1.365 177.251 175.800 0.143 0.000 1.075 508 F CA 0.972 59.035 58.000 0.105 0.000 0.959 508 F CB -0.906 38.180 39.000 0.144 0.000 0.913 508 F HN 0.499 nan 8.300 nan 0.000 0.539 509 G N 3.593 112.357 108.800 -0.059 0.000 2.149 509 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.235 509 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.235 509 G C -0.630 174.254 174.900 -0.025 0.000 1.018 509 G CA -0.016 44.965 45.100 -0.199 0.000 0.728 509 G HN 0.849 nan 8.290 nan 0.000 0.508 510 V N 0.292 120.269 119.914 0.105 0.000 3.007 510 V HA 0.734 4.854 4.120 -0.000 0.000 0.311 510 V C 0.842 177.065 176.094 0.217 0.000 1.120 510 V CA -0.340 62.063 62.300 0.172 0.000 0.980 510 V CB 2.100 34.101 31.823 0.298 0.000 1.033 510 V HN 1.034 nan 8.190 nan 0.000 0.429 511 S N 2.456 118.261 115.700 0.175 0.000 2.549 511 S HA 0.246 4.716 4.470 -0.000 0.000 0.286 511 S C -0.563 174.211 174.600 0.291 0.000 1.314 511 S CA -0.085 58.222 58.200 0.179 0.000 1.062 511 S CB 0.019 63.283 63.200 0.107 0.000 0.865 511 S HN 0.684 nan 8.310 nan 0.000 0.498 512 Y N 1.850 122.228 120.300 0.131 0.000 2.411 512 Y HA 0.373 4.923 4.550 -0.000 0.000 0.333 512 Y C -0.047 175.956 175.900 0.172 0.000 1.186 512 Y CA -0.119 58.060 58.100 0.132 0.000 1.381 512 Y CB 0.699 39.165 38.460 0.009 0.000 1.273 512 Y HN 0.842 nan 8.280 nan 0.000 0.546 513 D N 4.555 124.608 120.400 -0.579 0.000 2.470 513 D HA 0.081 4.721 4.640 -0.000 0.000 0.233 513 D C 0.390 176.378 176.300 -0.519 0.000 1.372 513 D CA -0.362 53.407 54.000 -0.385 0.000 0.994 513 D CB 1.066 41.834 40.800 -0.053 0.000 1.377 513 D HN 0.700 nan 8.370 nan 0.000 0.586 514 E N 2.753 122.623 120.200 -0.550 0.000 2.070 514 E HA -0.270 4.080 4.350 -0.000 0.000 0.197 514 E C 1.239 177.876 176.600 0.062 0.000 1.004 514 E CA 1.580 57.852 56.400 -0.214 0.000 0.805 514 E CB -0.231 29.486 29.700 0.028 0.000 0.744 514 E HN 0.632 nan 8.360 nan 0.000 0.451 515 Y N 0.643 120.928 120.300 -0.025 0.000 2.184 515 Y HA -0.059 4.491 4.550 -0.000 0.000 0.290 515 Y C 2.478 178.405 175.900 0.045 0.000 1.129 515 Y CA 2.144 60.254 58.100 0.016 0.000 1.144 515 Y CB -0.269 38.190 38.460 -0.002 0.000 0.995 515 Y HN -0.041 nan 8.280 nan 0.000 0.513 516 R N -1.025 119.511 120.500 0.060 0.000 2.083 516 R HA -0.262 4.078 4.340 -0.000 0.000 0.237 516 R C 2.270 178.656 176.300 0.143 0.000 1.137 516 R CA 1.942 58.059 56.100 0.029 0.000 0.951 516 R CB -0.936 29.392 30.300 0.048 0.000 0.851 516 R HN 0.525 nan 8.270 nan 0.000 0.434 517 Y N 1.464 121.861 120.300 0.162 0.000 2.097 517 Y HA -0.245 4.305 4.550 -0.000 0.000 0.282 517 Y C 1.865 177.772 175.900 0.011 0.000 1.152 517 Y CA 2.091 60.263 58.100 0.120 0.000 1.136 517 Y CB -0.094 38.408 38.460 0.070 0.000 0.975 517 Y HN -0.008 nan 8.280 nan 0.000 0.498 518 K N -0.223 120.133 120.400 -0.073 0.000 2.057 518 K HA -0.167 4.153 4.320 -0.000 0.000 0.207 518 K C 2.482 178.925 176.600 -0.261 0.000 1.049 518 K CA 1.671 57.843 56.287 -0.191 0.000 0.931 518 K CB -0.378 32.082 32.500 -0.067 0.000 0.714 518 K HN 0.453 nan 8.250 nan 0.000 0.440 519 S N 0.501 116.015 115.700 -0.310 0.000 2.383 519 S HA -0.095 4.375 4.470 -0.000 0.000 0.227 519 S C 2.123 176.600 174.600 -0.206 0.000 1.026 519 S CA 1.066 59.080 58.200 -0.310 0.000 0.981 519 S CB -0.426 62.498 63.200 -0.461 0.000 0.818 519 S HN 0.031 nan 8.310 nan 0.000 0.472 520 V N 1.611 121.424 119.914 -0.168 0.000 2.307 520 V HA -0.094 4.026 4.120 -0.000 0.000 0.245 520 V C 2.719 178.708 176.094 -0.176 0.000 1.045 520 V CA 1.625 63.854 62.300 -0.118 0.000 1.024 520 V CB -0.784 31.045 31.823 0.009 0.000 0.651 520 V HN 0.466 nan 8.190 nan 0.000 0.449 521 V N 0.176 119.910 119.914 -0.300 0.000 2.343 521 V HA -0.287 3.833 4.120 -0.000 0.000 0.247 521 V C 2.445 178.424 176.094 -0.191 0.000 1.051 521 V CA 2.409 64.526 62.300 -0.306 0.000 1.036 521 V CB -0.648 30.877 31.823 -0.498 0.000 0.654 521 V HN 0.589 nan 8.190 nan 0.000 0.451 522 K N 0.343 120.636 120.400 -0.179 0.000 2.025 522 K HA -0.126 4.194 4.320 -0.000 0.000 0.207 522 K C 2.149 178.688 176.600 -0.101 0.000 1.049 522 K CA 1.542 57.754 56.287 -0.126 0.000 0.933 522 K CB -0.280 32.148 32.500 -0.120 0.000 0.714 522 K HN 0.403 nan 8.250 nan 0.000 0.438 523 A N 0.580 123.336 122.820 -0.107 0.000 1.968 523 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 523 A C 2.089 179.641 177.584 -0.054 0.000 1.169 523 A CA 1.243 53.230 52.037 -0.083 0.000 0.638 523 A CB -0.624 18.319 19.000 -0.095 0.000 0.812 523 A HN 0.540 nan 8.150 nan 0.000 0.446 524 C N -0.204 119.062 119.300 -0.058 0.000 2.546 524 C HA 0.128 4.588 4.460 -0.000 0.000 0.275 524 C C 0.549 175.527 174.990 -0.019 0.000 1.393 524 C CA 0.176 59.179 59.018 -0.024 0.000 1.703 524 C CB -1.334 26.379 27.740 -0.044 0.000 1.710 524 C HN 0.667 nan 8.230 nan 0.000 0.581 525 Q N -1.113 118.665 119.800 -0.037 0.000 2.494 525 Q HA -0.203 4.137 4.340 -0.000 0.000 0.272 525 Q C 0.644 176.614 176.000 -0.050 0.000 1.145 525 Q CA 0.662 56.445 55.803 -0.033 0.000 0.943 525 Q CB -2.013 26.726 28.738 0.002 0.000 1.338 525 Q HN 0.652 nan 8.270 nan 0.000 0.492 526 L N -0.751 120.427 121.223 -0.074 0.000 2.477 526 L HA -0.064 4.276 4.340 -0.000 0.000 0.220 526 L C 2.271 179.081 176.870 -0.099 0.000 1.106 526 L CA 0.755 55.545 54.840 -0.084 0.000 0.851 526 L CB -0.014 41.989 42.059 -0.093 0.000 0.994 526 L HN 0.157 nan 8.230 nan 0.000 0.462 527 Q N 0.549 120.290 119.800 -0.098 0.000 2.124 527 Q HA -0.248 4.092 4.340 -0.000 0.000 0.202 527 Q C 2.053 177.986 176.000 -0.111 0.000 0.977 527 Q CA 1.762 57.507 55.803 -0.096 0.000 0.850 527 Q CB 0.012 28.701 28.738 -0.082 0.000 0.901 527 Q HN 0.404 nan 8.270 nan 0.000 0.429 528 Q N 0.121 119.859 119.800 -0.103 0.000 2.226 528 Q HA -0.120 4.220 4.340 -0.000 0.000 0.204 528 Q C 1.492 177.381 176.000 -0.184 0.000 0.975 528 Q CA 1.551 57.284 55.803 -0.116 0.000 0.866 528 Q CB 0.023 28.715 28.738 -0.078 0.000 0.915 528 Q HN 0.463 nan 8.270 nan 0.000 0.440 529 D N 0.210 120.490 120.400 -0.200 0.000 2.110 529 D HA -0.074 4.566 4.640 -0.000 0.000 0.202 529 D C 1.985 177.913 176.300 -0.620 0.000 0.975 529 D CA 1.237 55.037 54.000 -0.333 0.000 0.839 529 D CB -0.103 40.593 40.800 -0.174 0.000 0.996 529 D HN 0.407 nan 8.370 nan 0.000 0.464 530 I N -0.592 119.769 120.570 -0.350 0.000 2.394 530 I HA -0.140 4.030 4.170 -0.000 0.000 0.251 530 I C 2.304 178.250 176.117 -0.285 0.000 1.136 530 I CA 1.227 62.365 61.300 -0.269 0.000 1.425 530 I CB -0.705 37.285 38.000 -0.017 0.000 1.079 530 I HN -0.192 nan 8.210 nan 0.000 0.425 531 T N 1.209 115.620 114.554 -0.239 0.000 2.946 531 T HA -0.127 4.223 4.350 -0.000 0.000 0.271 531 T C 1.545 176.119 174.700 -0.211 0.000 1.104 531 T CA 1.731 63.727 62.100 -0.172 0.000 1.114 531 T CB -0.321 68.473 68.868 -0.124 0.000 0.867 531 T HN 0.539 nan 8.240 nan 0.000 0.513 532 K N -0.265 119.886 120.400 -0.417 0.000 2.426 532 K HA 0.202 4.522 4.320 -0.000 0.000 0.193 532 K C 0.009 176.545 176.600 -0.107 0.000 1.028 532 K CA 0.143 56.248 56.287 -0.303 0.000 1.047 532 K CB 0.246 32.521 32.500 -0.374 0.000 0.821 532 K HN 0.394 nan 8.250 nan 0.000 0.513 533 F N -0.004 119.938 119.950 -0.013 0.000 2.421 533 F HA 0.309 4.836 4.527 -0.000 0.000 0.337 533 F C 1.533 177.327 175.800 -0.011 0.000 1.105 533 F CA -1.279 56.712 58.000 -0.014 0.000 1.049 533 F CB 1.348 40.337 39.000 -0.018 0.000 1.139 533 F HN -0.110 nan 8.300 nan 0.000 0.479 534 A N 1.818 124.741 122.820 0.173 0.000 1.903 534 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 534 A C 1.750 179.379 177.584 0.076 0.000 1.191 534 A CA 1.754 53.844 52.037 0.089 0.000 0.638 534 A CB -0.341 18.693 19.000 0.056 0.000 0.823 534 A HN 0.715 nan 8.150 nan 0.000 0.451 535 E N -0.213 120.038 120.200 0.084 0.000 2.463 535 E HA 0.126 4.476 4.350 -0.000 0.000 0.193 535 E C 0.583 177.237 176.600 0.089 0.000 1.041 535 E CA 0.141 56.578 56.400 0.061 0.000 0.879 535 E CB -0.167 29.549 29.700 0.026 0.000 0.997 535 E HN 0.700 nan 8.360 nan 0.000 0.478 536 Q N 0.581 120.468 119.800 0.146 0.000 1.669 536 Q HA -0.252 4.088 4.340 -0.000 0.000 0.383 536 Q C 0.662 176.769 176.000 0.177 0.000 0.879 536 Q CA 1.935 57.827 55.803 0.148 0.000 0.787 536 Q CB -1.308 27.475 28.738 0.075 0.000 3.896 536 Q HN 0.383 nan 8.270 nan 0.000 0.687 537 D N 0.463 120.941 120.400 0.129 0.000 2.378 537 D HA -0.066 4.574 4.640 -0.000 0.000 0.227 537 D C 0.690 177.030 176.300 0.066 0.000 1.012 537 D CA 1.239 55.315 54.000 0.126 0.000 0.905 537 D CB -0.747 40.158 40.800 0.174 0.000 0.895 537 D HN 0.426 nan 8.370 nan 0.000 0.532 538 N N -0.400 118.324 118.700 0.041 0.000 2.322 538 N HA 0.003 4.743 4.740 -0.000 0.000 0.194 538 N C -0.286 175.217 175.510 -0.011 0.000 1.126 538 N CA -0.008 53.041 53.050 -0.002 0.000 0.845 538 N CB 0.335 38.815 38.487 -0.013 0.000 0.976 538 N HN -0.042 nan 8.380 nan 0.000 0.475 539 T N 1.269 115.825 114.554 0.002 0.000 2.902 539 T HA 0.046 4.396 4.350 -0.000 0.000 0.301 539 T C 0.410 175.053 174.700 -0.095 0.000 1.012 539 T CA -0.019 62.043 62.100 -0.064 0.000 1.151 539 T CB 1.248 70.039 68.868 -0.128 0.000 0.946 539 T HN -0.174 nan 8.240 nan 0.000 0.542 540 V N 5.709 125.559 119.914 -0.106 0.000 2.461 540 V HA 0.290 4.410 4.120 -0.000 0.000 0.275 540 V C 0.331 176.351 176.094 -0.123 0.000 1.047 540 V CA -0.464 61.778 62.300 -0.097 0.000 0.955 540 V CB 0.498 32.276 31.823 -0.074 0.000 0.988 540 V HN 0.643 nan 8.190 nan 0.000 0.471 541 L N 4.356 125.513 121.223 -0.111 0.000 2.317 541 L HA 0.673 5.013 4.340 -0.000 0.000 0.281 541 L C 0.943 177.763 176.870 -0.083 0.000 1.024 541 L CA -0.428 54.344 54.840 -0.113 0.000 0.810 541 L CB 1.457 43.446 42.059 -0.117 0.000 1.240 541 L HN 0.732 nan 8.230 nan 0.000 0.427 542 G N 0.724 109.481 108.800 -0.072 0.000 2.539 542 G HA2 0.215 4.175 3.960 -0.000 0.000 0.258 542 G HA3 0.215 4.175 3.960 -0.000 0.000 0.258 542 G C -0.222 174.658 174.900 -0.034 0.000 1.202 542 G CA -0.340 44.732 45.100 -0.046 0.000 0.851 542 G HN 0.710 nan 8.290 nan 0.000 0.556 543 E N -0.413 119.779 120.200 -0.013 0.000 2.708 543 E HA 0.260 4.610 4.350 -0.000 0.000 0.260 543 E C 1.533 178.149 176.600 0.026 0.000 0.937 543 E CA 1.677 58.086 56.400 0.015 0.000 0.953 543 E CB -0.084 29.633 29.700 0.028 0.000 0.915 543 E HN 1.430 nan 8.360 nan 0.000 0.487 544 G N 2.872 111.701 108.800 0.047 0.000 2.245 544 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.264 544 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.264 544 G C 0.887 175.774 174.900 -0.021 0.000 0.985 544 G CA 0.470 45.601 45.100 0.051 0.000 0.625 544 G HN 1.719 nan 8.290 nan 0.000 0.536 545 G N -1.094 107.679 108.800 -0.046 0.000 2.357 545 G HA2 0.001 3.961 3.960 -0.000 0.000 0.282 545 G HA3 0.001 3.961 3.960 -0.000 0.000 0.282 545 G C 1.055 175.916 174.900 -0.065 0.000 0.910 545 G CA 0.746 45.800 45.100 -0.077 0.000 1.267 545 G HN 1.449 nan 8.290 nan 0.000 0.476 546 V N 0.827 120.716 119.914 -0.042 0.000 2.719 546 V HA -0.060 4.060 4.120 -0.000 0.000 0.252 546 V C 2.771 178.849 176.094 -0.027 0.000 1.065 546 V CA 2.685 64.972 62.300 -0.022 0.000 1.086 546 V CB -0.053 31.769 31.823 -0.001 0.000 0.700 546 V HN 0.972 nan 8.190 nan 0.000 0.467 547 T N -2.549 111.979 114.554 -0.043 0.000 3.129 547 T HA 0.156 4.506 4.350 -0.000 0.000 0.251 547 T C 0.579 175.259 174.700 -0.033 0.000 1.117 547 T CA -0.081 61.997 62.100 -0.037 0.000 1.034 547 T CB -0.141 68.697 68.868 -0.050 0.000 0.968 547 T HN 0.082 nan 8.240 nan 0.000 0.526 548 L N 3.035 124.231 121.223 -0.046 0.000 2.475 548 L HA 0.489 4.829 4.340 -0.000 0.000 0.253 548 L C 1.034 177.882 176.870 -0.036 0.000 1.198 548 L CA -0.432 54.390 54.840 -0.029 0.000 0.814 548 L CB 1.064 43.091 42.059 -0.054 0.000 1.134 548 L HN 0.468 nan 8.230 nan 0.000 0.478 549 S N -0.674 115.003 115.700 -0.037 0.000 2.645 549 S HA 0.356 4.826 4.470 -0.000 0.000 0.266 549 S C 1.196 175.697 174.600 -0.165 0.000 1.258 549 S CA -0.163 57.997 58.200 -0.067 0.000 0.990 549 S CB 0.901 64.073 63.200 -0.047 0.000 0.967 549 S HN 0.756 nan 8.310 nan 0.000 0.556 550 G N 0.599 109.269 108.800 -0.216 0.000 2.442 550 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.219 550 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.219 550 G C 1.304 175.653 174.900 -0.918 0.000 1.141 550 G CA 0.604 45.400 45.100 -0.506 0.000 0.763 550 G HN 0.992 nan 8.290 nan 0.000 0.554 551 G N 0.028 108.448 108.800 -0.634 0.000 2.402 551 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.216 551 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.216 551 G C 1.775 176.511 174.900 -0.274 0.000 1.162 551 G CA 1.015 45.848 45.100 -0.445 0.000 0.777 551 G HN 0.498 nan 8.290 nan 0.000 0.539 552 Q N -0.176 119.508 119.800 -0.193 0.000 2.061 552 Q HA -0.051 4.289 4.340 -0.000 0.000 0.204 552 Q C 2.835 178.736 176.000 -0.165 0.000 0.984 552 Q CA 1.114 56.845 55.803 -0.120 0.000 0.846 552 Q CB -0.145 28.569 28.738 -0.041 0.000 0.902 552 Q HN 0.372 nan 8.270 nan 0.000 0.421 553 R N -0.053 120.309 120.500 -0.230 0.000 2.081 553 R HA -0.110 4.230 4.340 -0.000 0.000 0.235 553 R C 2.263 178.383 176.300 -0.300 0.000 1.131 553 R CA 1.145 57.088 56.100 -0.261 0.000 0.960 553 R CB -0.334 29.795 30.300 -0.285 0.000 0.856 553 R HN 0.216 nan 8.270 nan 0.000 0.436 554 A N 1.041 123.648 122.820 -0.354 0.000 1.930 554 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 554 A C 2.073 179.534 177.584 -0.204 0.000 1.175 554 A CA 1.117 52.985 52.037 -0.283 0.000 0.627 554 A CB -0.289 18.556 19.000 -0.259 0.000 0.815 554 A HN 0.210 nan 8.150 nan 0.000 0.443 555 R N -0.768 119.634 120.500 -0.163 0.000 2.090 555 R HA 0.051 4.391 4.340 -0.000 0.000 0.228 555 R C 1.967 178.192 176.300 -0.124 0.000 1.110 555 R CA 1.321 57.359 56.100 -0.103 0.000 0.973 555 R CB -0.401 29.863 30.300 -0.060 0.000 0.869 555 R HN 0.554 nan 8.270 nan 0.000 0.440 556 I N 0.199 120.680 120.570 -0.148 0.000 2.226 556 I HA -0.307 3.863 4.170 -0.000 0.000 0.245 556 I C 2.631 178.618 176.117 -0.217 0.000 1.100 556 I CA 1.400 62.606 61.300 -0.156 0.000 1.374 556 I CB -0.279 37.626 38.000 -0.157 0.000 1.057 556 I HN 0.172 nan 8.210 nan 0.000 0.413 557 S N 0.778 116.303 115.700 -0.292 0.000 2.402 557 S HA -0.132 4.338 4.470 -0.000 0.000 0.229 557 S C 2.103 176.542 174.600 -0.268 0.000 1.021 557 S CA 0.875 58.839 58.200 -0.393 0.000 0.974 557 S CB -0.262 62.647 63.200 -0.486 0.000 0.800 557 S HN 0.423 nan 8.310 nan 0.000 0.484 558 L N 0.926 122.031 121.223 -0.196 0.000 2.056 558 L HA -0.016 4.324 4.340 -0.000 0.000 0.207 558 L C 2.814 179.642 176.870 -0.071 0.000 1.078 558 L CA 1.599 56.360 54.840 -0.132 0.000 0.749 558 L CB -1.044 40.940 42.059 -0.125 0.000 0.901 558 L HN 0.505 nan 8.230 nan 0.000 0.433 559 A N -0.010 122.765 122.820 -0.074 0.000 1.902 559 A HA -0.280 4.040 4.320 -0.000 0.000 0.217 559 A C 2.377 179.989 177.584 0.047 0.000 1.181 559 A CA 1.801 53.823 52.037 -0.026 0.000 0.623 559 A CB -0.652 18.312 19.000 -0.060 0.000 0.818 559 A HN 0.478 nan 8.150 nan 0.000 0.443 560 R N -0.333 120.165 120.500 -0.004 0.000 2.083 560 R HA -0.158 4.182 4.340 -0.000 0.000 0.237 560 R C 2.284 178.673 176.300 0.147 0.000 1.137 560 R CA 1.663 57.798 56.100 0.058 0.000 0.951 560 R CB -0.443 29.798 30.300 -0.098 0.000 0.851 560 R HN 0.439 nan 8.270 nan 0.000 0.434 561 A N 0.030 122.903 122.820 0.087 0.000 1.930 561 A HA -0.074 4.246 4.320 -0.000 0.000 0.217 561 A C 2.215 179.978 177.584 0.298 0.000 1.175 561 A CA 1.467 53.609 52.037 0.174 0.000 0.627 561 A CB -0.271 18.799 19.000 0.116 0.000 0.815 561 A HN 0.257 nan 8.150 nan 0.000 0.443 562 V N -1.762 118.269 119.914 0.195 0.000 2.488 562 V HA -0.180 3.940 4.120 -0.000 0.000 0.246 562 V C 2.256 178.451 176.094 0.168 0.000 1.046 562 V CA 1.627 63.990 62.300 0.105 0.000 1.053 562 V CB -0.915 30.878 31.823 -0.050 0.000 0.679 562 V HN 0.701 nan 8.190 nan 0.000 0.458 563 Y N 1.864 122.221 120.300 0.096 0.000 2.165 563 Y HA -0.126 4.424 4.550 -0.000 0.000 0.286 563 Y C 1.612 177.605 175.900 0.155 0.000 1.155 563 Y CA 1.335 59.501 58.100 0.110 0.000 1.164 563 Y CB -0.086 38.453 38.460 0.131 0.000 0.978 563 Y HN 0.097 nan 8.280 nan 0.000 0.513 564 K N 2.223 122.741 120.400 0.198 0.000 2.491 564 K HA -0.132 4.188 4.320 -0.000 0.000 0.279 564 K C -0.770 175.885 176.600 0.092 0.000 1.026 564 K CA 0.227 56.578 56.287 0.107 0.000 1.070 564 K CB 0.021 32.620 32.500 0.164 0.000 0.887 564 K HN 0.155 nan 8.250 nan 0.000 0.481 565 D N 3.201 123.593 120.400 -0.013 0.000 2.342 565 D HA 0.231 4.871 4.640 -0.000 0.000 0.260 565 D C -1.049 175.258 176.300 0.012 0.000 1.278 565 D CA 0.155 54.175 54.000 0.033 0.000 0.910 565 D CB 0.538 41.323 40.800 -0.025 0.000 1.079 565 D HN 0.562 nan 8.370 nan 0.000 0.496 566 A N 3.359 126.175 122.820 -0.006 0.000 2.485 566 A HA 0.390 4.710 4.320 -0.000 0.000 0.292 566 A C 0.692 178.188 177.584 -0.146 0.000 1.147 566 A CA -0.655 51.246 52.037 -0.226 0.000 0.750 566 A CB 1.251 19.911 19.000 -0.566 0.000 1.331 566 A HN 0.473 nan 8.150 nan 0.000 0.419 567 D N -0.858 119.468 120.400 -0.122 0.000 2.234 567 D HA 0.068 4.708 4.640 -0.000 0.000 0.205 567 D C -0.332 175.947 176.300 -0.034 0.000 0.962 567 D CA 1.352 55.333 54.000 -0.032 0.000 0.855 567 D CB 0.358 41.157 40.800 -0.001 0.000 0.951 567 D HN 0.234 nan 8.370 nan 0.000 0.500 568 L N 0.292 121.402 121.223 -0.188 0.000 2.516 568 L HA 0.280 4.620 4.340 -0.000 0.000 0.267 568 L C -2.026 174.694 176.870 -0.250 0.000 0.957 568 L CA -0.755 54.024 54.840 -0.101 0.000 0.860 568 L CB 1.649 43.662 42.059 -0.077 0.000 1.265 568 L HN -0.246 nan 8.230 nan 0.000 0.403 569 Y N 5.422 125.749 120.300 0.045 0.000 2.331 569 Y HA 0.650 5.200 4.550 -0.000 0.000 0.338 569 Y C -0.451 175.502 175.900 0.087 0.000 0.992 569 Y CA -0.522 57.619 58.100 0.068 0.000 1.121 569 Y CB 1.627 40.119 38.460 0.053 0.000 1.184 569 Y HN 0.405 nan 8.280 nan 0.000 0.469 570 L N 5.493 126.862 121.223 0.244 0.000 2.298 570 L HA 0.423 4.763 4.340 -0.000 0.000 0.284 570 L C -1.264 175.765 176.870 0.264 0.000 1.013 570 L CA -0.774 54.222 54.840 0.261 0.000 0.824 570 L CB 0.977 43.217 42.059 0.302 0.000 1.221 570 L HN 0.389 nan 8.230 nan 0.000 0.418 571 L N 3.390 124.725 121.223 0.187 0.000 2.337 571 L HA 0.337 4.677 4.340 -0.000 0.000 0.269 571 L C -0.189 176.725 176.870 0.073 0.000 1.018 571 L CA -0.190 54.701 54.840 0.084 0.000 0.876 571 L CB 0.981 43.077 42.059 0.063 0.000 1.236 571 L HN 0.417 nan 8.230 nan 0.000 0.436 572 D N 2.287 122.715 120.400 0.048 0.000 2.422 572 D HA 0.180 4.820 4.640 -0.000 0.000 0.227 572 D C 0.179 176.491 176.300 0.021 0.000 1.190 572 D CA 0.244 54.297 54.000 0.087 0.000 0.905 572 D CB 0.483 41.380 40.800 0.161 0.000 1.034 572 D HN 0.516 nan 8.370 nan 0.000 0.507 573 S N 3.362 119.079 115.700 0.027 0.000 3.628 573 S HA -0.133 4.337 4.470 -0.000 0.000 0.373 573 S C -1.409 173.142 174.600 -0.082 0.000 0.968 573 S CA 0.259 58.462 58.200 0.005 0.000 1.215 573 S CB -0.950 62.270 63.200 0.033 0.000 0.912 573 S HN 0.582 nan 8.310 nan 0.000 0.495 574 P HA 0.038 nan 4.420 nan 0.000 0.225 574 P C 0.231 177.375 177.300 -0.259 0.000 1.156 574 P CA 0.843 63.729 63.100 -0.356 0.000 0.787 574 P CB -0.126 31.136 31.700 -0.731 0.000 0.802 575 F N 0.540 120.559 119.950 0.114 0.000 2.441 575 F HA 0.528 5.055 4.527 -0.000 0.000 0.337 575 F C 1.503 177.271 175.800 -0.053 0.000 1.182 575 F CA -0.709 57.349 58.000 0.097 0.000 1.279 575 F CB 0.262 39.360 39.000 0.164 0.000 1.614 575 F HN -0.113 nan 8.300 nan 0.000 0.574 576 G N -0.107 108.608 108.800 -0.141 0.000 3.695 576 G HA2 0.185 4.145 3.960 -0.000 0.000 0.277 576 G HA3 0.185 4.145 3.960 -0.000 0.000 0.277 576 G C -0.292 174.156 174.900 -0.753 0.000 1.001 576 G CA 0.130 44.949 45.100 -0.468 0.000 0.837 576 G HN 0.248 nan 8.290 nan 0.000 0.492 577 Y N -0.886 119.426 120.300 0.019 0.000 2.699 577 Y HA 0.496 5.046 4.550 -0.000 0.000 0.326 577 Y C 1.477 177.358 175.900 -0.032 0.000 1.141 577 Y CA -0.966 57.132 58.100 -0.003 0.000 1.246 577 Y CB 1.092 39.555 38.460 0.005 0.000 1.426 577 Y HN -0.182 nan 8.280 nan 0.000 0.559 578 L N 0.326 121.628 121.223 0.132 0.000 2.240 578 L HA -0.042 4.297 4.340 -0.000 0.000 0.211 578 L C 0.164 177.018 176.870 -0.028 0.000 1.106 578 L CA 0.724 55.576 54.840 0.021 0.000 0.793 578 L CB -0.290 41.788 42.059 0.032 0.000 0.927 578 L HN 0.643 nan 8.230 nan 0.000 0.446 579 D N 0.223 120.639 120.400 0.027 0.000 2.619 579 D HA -0.031 4.609 4.640 -0.000 0.000 0.224 579 D C 1.232 177.501 176.300 -0.052 0.000 1.133 579 D CA -0.034 53.965 54.000 -0.001 0.000 1.017 579 D CB 0.725 41.556 40.800 0.051 0.000 1.077 579 D HN -0.078 nan 8.370 nan 0.000 0.503 580 V N 0.887 120.654 119.914 -0.244 0.000 2.490 580 V HA -0.211 3.909 4.120 -0.000 0.000 0.250 580 V C 1.446 177.375 176.094 -0.275 0.000 1.061 580 V CA 1.452 63.557 62.300 -0.324 0.000 1.064 580 V CB -0.551 30.967 31.823 -0.508 0.000 0.670 580 V HN 0.361 nan 8.190 nan 0.000 0.461 581 F N 0.165 120.117 119.950 0.004 0.000 2.206 581 F HA -0.094 4.433 4.527 -0.000 0.000 0.298 581 F C 2.572 178.374 175.800 0.003 0.000 1.090 581 F CA 1.502 59.500 58.000 -0.004 0.000 1.323 581 F CB -1.203 37.794 39.000 -0.006 0.000 1.028 581 F HN 0.057 nan 8.300 nan 0.000 0.492 582 T N -0.098 114.559 114.554 0.172 0.000 2.720 582 T HA -0.213 4.137 4.350 -0.000 0.000 0.268 582 T C 1.711 176.466 174.700 0.093 0.000 1.037 582 T CA 1.737 63.904 62.100 0.110 0.000 1.144 582 T CB -0.362 68.561 68.868 0.092 0.000 0.864 582 T HN 0.341 nan 8.240 nan 0.000 0.444 583 E N 0.707 120.959 120.200 0.087 0.000 2.110 583 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 583 E C 2.345 178.875 176.600 -0.117 0.000 0.988 583 E CA 1.021 57.455 56.400 0.058 0.000 0.804 583 E CB -0.117 29.643 29.700 0.099 0.000 0.745 583 E HN 0.614 nan 8.360 nan 0.000 0.458 584 E N 0.772 120.952 120.200 -0.033 0.000 2.058 584 E HA -0.240 4.110 4.350 -0.000 0.000 0.194 584 E C 2.201 178.824 176.600 0.039 0.000 0.997 584 E CA 1.165 57.572 56.400 0.011 0.000 0.801 584 E CB -0.047 29.698 29.700 0.076 0.000 0.746 584 E HN 0.313 nan 8.360 nan 0.000 0.450 585 Q N 0.176 120.000 119.800 0.040 0.000 2.079 585 Q HA -0.123 4.217 4.340 -0.000 0.000 0.200 585 Q C 2.425 178.427 176.000 0.003 0.000 0.974 585 Q CA 1.254 57.071 55.803 0.024 0.000 0.840 585 Q CB 0.014 28.771 28.738 0.031 0.000 0.898 585 Q HN 0.161 nan 8.270 nan 0.000 0.430 586 V N 0.824 120.754 119.914 0.027 0.000 2.295 586 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 586 V C 1.947 178.050 176.094 0.016 0.000 1.049 586 V CA 1.900 64.242 62.300 0.070 0.000 1.024 586 V CB -0.696 31.286 31.823 0.264 0.000 0.648 586 V HN 0.332 nan 8.190 nan 0.000 0.447 587 F N 1.079 120.830 119.950 -0.333 0.000 2.120 587 F HA -0.262 4.265 4.527 -0.000 0.000 0.300 587 F C 2.537 178.227 175.800 -0.183 0.000 1.095 587 F CA 2.444 60.195 58.000 -0.415 0.000 1.249 587 F CB -0.053 38.529 39.000 -0.696 0.000 0.995 587 F HN 0.245 nan 8.300 nan 0.000 0.480 588 E N -0.318 119.738 120.200 -0.239 0.000 2.016 588 E HA -0.164 4.186 4.350 -0.000 0.000 0.190 588 E C 2.190 178.653 176.600 -0.229 0.000 0.985 588 E CA 1.524 57.765 56.400 -0.266 0.000 0.802 588 E CB -0.205 29.445 29.700 -0.084 0.000 0.762 588 E HN 0.423 nan 8.360 nan 0.000 0.448 589 S N -0.013 115.604 115.700 -0.138 0.000 2.371 589 S HA -0.130 4.340 4.470 -0.000 0.000 0.224 589 S C 2.061 176.585 174.600 -0.126 0.000 1.029 589 S CA 0.896 59.029 58.200 -0.112 0.000 0.978 589 S CB -0.254 62.902 63.200 -0.073 0.000 0.833 589 S HN 0.481 nan 8.310 nan 0.000 0.466 590 C N 1.047 120.279 119.300 -0.114 0.000 2.668 590 C HA 0.157 4.617 4.460 -0.000 0.000 0.283 590 C C 2.613 177.509 174.990 -0.157 0.000 1.317 590 C CA 0.326 59.283 59.018 -0.102 0.000 1.696 590 C CB -1.073 26.653 27.740 -0.023 0.000 2.138 590 C HN 0.365 nan 8.230 nan 0.000 0.520 591 V N 0.577 120.375 119.914 -0.194 0.000 2.323 591 V HA -0.173 3.947 4.120 -0.000 0.000 0.244 591 V C 2.592 178.470 176.094 -0.360 0.000 1.041 591 V CA 2.356 64.505 62.300 -0.251 0.000 1.025 591 V CB -0.962 30.745 31.823 -0.194 0.000 0.656 591 V HN 0.752 nan 8.190 nan 0.000 0.451 592 C N -0.585 118.395 119.300 -0.534 0.000 2.486 592 C HA -0.019 4.441 4.460 -0.000 0.000 0.279 592 C C 2.690 177.542 174.990 -0.230 0.000 1.302 592 C CA 0.658 59.432 59.018 -0.407 0.000 1.720 592 C CB -0.650 26.796 27.740 -0.489 0.000 2.030 592 C HN 0.532 nan 8.230 nan 0.000 0.490 593 K N 0.166 120.443 120.400 -0.204 0.000 2.159 593 K HA 0.089 4.409 4.320 -0.000 0.000 0.210 593 K C 1.852 178.384 176.600 -0.114 0.000 1.026 593 K CA 0.356 56.562 56.287 -0.134 0.000 0.959 593 K CB -0.657 31.773 32.500 -0.116 0.000 0.890 593 K HN 0.139 nan 8.250 nan 0.000 0.459 594 L N 1.403 122.554 121.223 -0.120 0.000 2.129 594 L HA -0.114 4.226 4.340 -0.000 0.000 0.212 594 L C 1.714 178.508 176.870 -0.126 0.000 1.087 594 L CA 1.797 56.570 54.840 -0.112 0.000 0.757 594 L CB -0.130 41.856 42.059 -0.120 0.000 0.896 594 L HN 0.219 nan 8.230 nan 0.000 0.434 595 M N -1.840 117.666 119.600 -0.156 0.000 2.404 595 M HA 0.237 4.717 4.480 -0.000 0.000 0.271 595 M C 1.827 178.057 176.300 -0.116 0.000 1.128 595 M CA 0.425 55.618 55.300 -0.178 0.000 0.982 595 M CB 0.061 32.504 32.600 -0.260 0.000 1.445 595 M HN 0.240 nan 8.290 nan 0.000 0.495 596 A N 1.448 124.211 122.820 -0.096 0.000 2.054 596 A HA -0.187 4.133 4.320 -0.000 0.000 0.223 596 A C 1.760 179.324 177.584 -0.032 0.000 1.169 596 A CA 1.854 53.852 52.037 -0.066 0.000 0.655 596 A CB -0.472 18.492 19.000 -0.061 0.000 0.812 596 A HN 0.512 nan 8.150 nan 0.000 0.462 597 N N -0.623 118.062 118.700 -0.024 0.000 2.236 597 N HA 0.072 4.812 4.740 -0.000 0.000 0.196 597 N C -0.473 175.054 175.510 0.028 0.000 1.114 597 N CA 0.284 53.336 53.050 0.004 0.000 0.859 597 N CB 0.385 38.877 38.487 0.008 0.000 0.982 597 N HN 0.294 nan 8.380 nan 0.000 0.493 598 K N 1.144 121.560 120.400 0.026 0.000 2.183 598 K HA 0.271 4.591 4.320 -0.000 0.000 0.274 598 K C -0.078 176.593 176.600 0.119 0.000 1.009 598 K CA -0.256 56.093 56.287 0.103 0.000 0.888 598 K CB 1.143 33.718 32.500 0.124 0.000 1.078 598 K HN -0.108 nan 8.250 nan 0.000 0.459 599 T N 4.592 119.231 114.554 0.142 0.000 2.908 599 T HA 0.037 4.387 4.350 -0.000 0.000 0.301 599 T C 0.503 175.312 174.700 0.181 0.000 1.019 599 T CA 0.189 62.365 62.100 0.127 0.000 1.152 599 T CB 0.009 68.937 68.868 0.101 0.000 0.966 599 T HN 0.492 nan 8.240 nan 0.000 0.540 600 R N 2.445 123.031 120.500 0.142 0.000 2.584 600 R HA 0.581 4.921 4.340 -0.000 0.000 0.276 600 R C -1.688 174.698 176.300 0.143 0.000 1.046 600 R CA -0.911 55.289 56.100 0.166 0.000 0.906 600 R CB 1.342 31.721 30.300 0.133 0.000 1.215 600 R HN 0.491 nan 8.270 nan 0.000 0.449 601 I N 3.699 124.362 120.570 0.154 0.000 2.355 601 I HA 0.288 4.458 4.170 -0.000 0.000 0.288 601 I C -0.873 175.342 176.117 0.164 0.000 0.999 601 I CA -1.200 60.188 61.300 0.146 0.000 1.163 601 I CB 1.837 39.907 38.000 0.117 0.000 1.316 601 I HN 0.463 nan 8.210 nan 0.000 0.454 602 L N 8.533 129.861 121.223 0.176 0.000 2.305 602 L HA 0.509 4.849 4.340 -0.000 0.000 0.284 602 L C -0.582 176.403 176.870 0.193 0.000 1.013 602 L CA -0.401 54.553 54.840 0.190 0.000 0.819 602 L CB 1.623 43.825 42.059 0.238 0.000 1.227 602 L HN 0.271 nan 8.230 nan 0.000 0.417 603 V N 4.539 124.557 119.914 0.172 0.000 2.461 603 V HA 0.623 4.743 4.120 -0.000 0.000 0.275 603 V C 0.407 176.614 176.094 0.187 0.000 1.047 603 V CA -0.038 62.364 62.300 0.171 0.000 0.955 603 V CB 1.012 32.926 31.823 0.151 0.000 0.988 603 V HN 0.914 nan 8.190 nan 0.000 0.471 604 T N 2.141 116.816 114.554 0.202 0.000 2.853 604 T HA 0.402 4.752 4.350 -0.000 0.000 0.311 604 T C 0.191 174.989 174.700 0.163 0.000 1.307 604 T CA 0.130 62.366 62.100 0.227 0.000 1.019 604 T CB 1.935 71.023 68.868 0.367 0.000 1.264 604 T HN 0.754 nan 8.240 nan 0.000 0.497 605 S N 1.464 117.232 115.700 0.112 0.000 2.664 605 S HA 0.441 4.911 4.470 -0.000 0.000 0.245 605 S C -0.027 174.631 174.600 0.097 0.000 1.019 605 S CA -0.614 57.655 58.200 0.115 0.000 0.996 605 S CB -0.234 63.014 63.200 0.079 0.000 0.878 605 S HN 0.560 nan 8.310 nan 0.000 0.493 606 K N 1.078 121.427 120.400 -0.085 0.000 2.244 606 K HA 0.448 4.768 4.320 -0.000 0.000 0.260 606 K C 0.521 176.994 176.600 -0.211 0.000 0.951 606 K CA -0.777 55.342 56.287 -0.279 0.000 0.826 606 K CB 1.126 33.077 32.500 -0.916 0.000 1.108 606 K HN 0.047 nan 8.250 nan 0.000 0.433 607 M N 1.301 120.867 119.600 -0.056 0.000 2.254 607 M HA -0.108 4.372 4.480 -0.000 0.000 0.265 607 M C 1.783 177.995 176.300 -0.147 0.000 1.066 607 M CA 1.477 56.749 55.300 -0.047 0.000 1.123 607 M CB -0.669 31.903 32.600 -0.046 0.000 1.388 607 M HN 0.660 nan 8.290 nan 0.000 0.425 608 E N 0.464 120.532 120.200 -0.219 0.000 2.130 608 E HA -0.207 4.143 4.350 -0.000 0.000 0.196 608 E C 1.696 178.194 176.600 -0.170 0.000 0.998 608 E CA 1.824 58.098 56.400 -0.211 0.000 0.806 608 E CB -0.293 29.288 29.700 -0.199 0.000 0.738 608 E HN 0.664 nan 8.360 nan 0.000 0.459 609 H N -1.191 117.637 119.070 -0.403 0.000 2.389 609 H HA -0.058 4.498 4.556 -0.000 0.000 0.299 609 H C 1.773 177.054 175.328 -0.079 0.000 1.081 609 H CA 0.708 56.515 56.048 -0.401 0.000 1.345 609 H CB 0.172 29.677 29.762 -0.428 0.000 1.393 609 H HN 0.136 nan 8.280 nan 0.000 0.520 610 L N 0.495 121.746 121.223 0.047 0.000 2.056 610 L HA -0.113 4.227 4.340 -0.000 0.000 0.207 610 L C 2.587 179.365 176.870 -0.154 0.000 1.078 610 L CA 1.328 56.213 54.840 0.075 0.000 0.749 610 L CB -0.516 41.657 42.059 0.190 0.000 0.901 610 L HN 0.132 nan 8.230 nan 0.000 0.433 611 R N -0.187 119.976 120.500 -0.563 0.000 2.105 611 R HA -0.158 4.182 4.340 -0.000 0.000 0.239 611 R C 1.761 177.864 176.300 -0.328 0.000 1.135 611 R CA 1.326 56.847 56.100 -0.964 0.000 0.967 611 R CB 0.053 29.857 30.300 -0.827 0.000 0.861 611 R HN 0.211 nan 8.270 nan 0.000 0.442 612 K N -0.343 120.014 120.400 -0.072 0.000 2.393 612 K HA 0.169 4.489 4.320 -0.000 0.000 0.193 612 K C 0.276 176.941 176.600 0.109 0.000 1.026 612 K CA 0.323 56.654 56.287 0.074 0.000 1.064 612 K CB 0.874 33.526 32.500 0.253 0.000 0.833 612 K HN 0.159 nan 8.250 nan 0.000 0.521 613 A N 1.602 124.492 122.820 0.116 0.000 2.366 613 A HA 0.063 4.383 4.320 -0.000 0.000 0.249 613 A C 0.620 178.266 177.584 0.104 0.000 1.084 613 A CA -0.176 51.942 52.037 0.136 0.000 0.794 613 A CB 0.366 19.465 19.000 0.164 0.000 1.034 613 A HN 0.079 nan 8.150 nan 0.000 0.491 614 D N 0.067 120.524 120.400 0.095 0.000 2.213 614 D HA 0.042 4.682 4.640 -0.000 0.000 0.205 614 D C 0.112 176.452 176.300 0.068 0.000 0.961 614 D CA 1.207 55.252 54.000 0.075 0.000 0.853 614 D CB 0.256 41.095 40.800 0.065 0.000 0.967 614 D HN 0.446 nan 8.370 nan 0.000 0.496 615 K N 0.303 120.754 120.400 0.084 0.000 2.512 615 K HA 0.565 4.885 4.320 -0.000 0.000 0.263 615 K C -0.678 175.992 176.600 0.117 0.000 0.966 615 K CA -0.647 55.663 56.287 0.038 0.000 0.851 615 K CB 2.786 35.286 32.500 0.001 0.000 1.395 615 K HN -0.141 nan 8.250 nan 0.000 0.440 616 I N 1.596 122.226 120.570 0.101 0.000 2.545 616 I HA 0.401 4.571 4.170 -0.000 0.000 0.292 616 I C -0.767 175.504 176.117 0.257 0.000 1.040 616 I CA -0.972 60.467 61.300 0.233 0.000 1.068 616 I CB 2.085 40.300 38.000 0.357 0.000 1.251 616 I HN 0.222 nan 8.210 nan 0.000 0.424 617 L N 7.020 128.421 121.223 0.296 0.000 2.349 617 L HA 0.620 4.960 4.340 -0.000 0.000 0.278 617 L C -1.163 175.865 176.870 0.264 0.000 0.996 617 L CA -0.555 54.465 54.840 0.301 0.000 0.825 617 L CB 1.700 43.911 42.059 0.254 0.000 1.243 617 L HN 0.585 nan 8.230 nan 0.000 0.412 618 I N 5.206 125.951 120.570 0.290 0.000 2.378 618 I HA 0.311 4.481 4.170 -0.000 0.000 0.291 618 I C -0.759 175.504 176.117 0.243 0.000 0.992 618 I CA -0.745 60.701 61.300 0.243 0.000 1.154 618 I CB 1.897 40.017 38.000 0.200 0.000 1.315 618 I HN 0.339 nan 8.210 nan 0.000 0.448 619 L N 6.195 127.539 121.223 0.201 0.000 2.325 619 L HA 0.500 4.840 4.340 -0.000 0.000 0.278 619 L C -0.605 176.413 176.870 0.247 0.000 1.023 619 L CA -0.524 54.436 54.840 0.200 0.000 0.811 619 L CB 1.004 43.155 42.059 0.152 0.000 1.249 619 L HN 0.470 nan 8.230 nan 0.000 0.431 620 H N 2.494 121.640 119.070 0.126 0.000 2.934 620 H HA 0.358 4.914 4.556 -0.000 0.000 0.340 620 H C -0.434 174.961 175.328 0.111 0.000 1.008 620 H CA -0.511 55.599 56.048 0.102 0.000 1.317 620 H CB 0.988 30.800 29.762 0.085 0.000 1.670 620 H HN 0.486 nan 8.280 nan 0.000 0.516 621 Q N 3.380 123.032 119.800 -0.247 0.000 2.453 621 Q HA -0.163 4.177 4.340 -0.000 0.000 0.294 621 Q C 1.075 177.065 176.000 -0.016 0.000 1.295 621 Q CA 1.767 57.454 55.803 -0.193 0.000 0.853 621 Q CB -1.578 26.950 28.738 -0.350 0.000 1.193 621 Q HN 1.309 nan 8.270 nan 0.000 0.461 622 G N -2.285 106.537 108.800 0.036 0.000 2.184 622 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.264 622 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.264 622 G C 0.287 175.207 174.900 0.034 0.000 0.975 622 G CA 0.349 45.474 45.100 0.042 0.000 0.642 622 G HN 0.588 nan 8.290 nan 0.000 0.536 623 S N -1.015 114.724 115.700 0.065 0.000 2.648 623 S HA 0.703 5.173 4.470 -0.000 0.000 0.305 623 S C 0.226 174.899 174.600 0.123 0.000 1.094 623 S CA 0.347 58.596 58.200 0.080 0.000 0.983 623 S CB 1.768 65.032 63.200 0.107 0.000 1.101 623 S HN 0.771 nan 8.310 nan 0.000 0.514 624 S N 1.542 117.301 115.700 0.099 0.000 2.411 624 S HA 0.195 4.665 4.470 -0.000 0.000 0.304 624 S C 0.443 175.150 174.600 0.178 0.000 1.098 624 S CA -0.423 57.848 58.200 0.120 0.000 1.068 624 S CB -0.316 62.909 63.200 0.042 0.000 1.032 624 S HN 0.735 nan 8.310 nan 0.000 0.511 625 Y N 5.812 126.183 120.300 0.118 0.000 2.314 625 Y HA 0.271 4.821 4.550 -0.000 0.000 0.293 625 Y C -0.004 175.994 175.900 0.163 0.000 1.129 625 Y CA 0.727 58.902 58.100 0.124 0.000 1.201 625 Y CB 0.256 38.782 38.460 0.109 0.000 0.999 625 Y HN 0.695 nan 8.280 nan 0.000 0.541 626 F N 0.135 120.111 119.950 0.044 0.000 2.639 626 F HA 0.336 4.863 4.527 -0.000 0.000 0.320 626 F C -2.341 173.520 175.800 0.102 0.000 1.128 626 F CA -1.468 56.506 58.000 -0.043 0.000 1.037 626 F CB 0.784 39.704 39.000 -0.133 0.000 1.288 626 F HN -0.191 nan 8.300 nan 0.000 0.463 627 Y N 5.506 125.202 120.300 -1.007 0.000 2.346 627 Y HA 0.801 5.351 4.550 -0.000 0.000 0.332 627 Y C -0.412 174.828 175.900 -1.100 0.000 0.985 627 Y CA -0.121 57.493 58.100 -0.810 0.000 1.112 627 Y CB 1.661 39.911 38.460 -0.351 0.000 1.170 627 Y HN 1.016 nan 8.280 nan 0.000 0.447 628 G N 2.395 110.325 108.800 -1.449 0.000 2.399 628 G HA2 0.334 4.294 3.960 -0.000 0.000 0.256 628 G HA3 0.334 4.294 3.960 -0.000 0.000 0.256 628 G C -0.908 173.838 174.900 -0.256 0.000 1.236 628 G CA -0.283 44.286 45.100 -0.885 0.000 0.914 628 G HN 0.822 nan 8.290 nan 0.000 0.482 629 T N -1.832 112.720 114.554 -0.004 0.000 2.862 629 T HA 0.518 4.867 4.350 -0.000 0.000 0.276 629 T C 1.065 175.920 174.700 0.258 0.000 0.974 629 T CA 0.181 62.352 62.100 0.117 0.000 0.966 629 T CB 1.420 70.335 68.868 0.079 0.000 1.072 629 T HN 0.813 nan 8.240 nan 0.000 0.538 630 F N 1.049 121.048 119.950 0.081 0.000 2.234 630 F HA -0.016 4.511 4.527 -0.000 0.000 0.299 630 F C 2.639 178.444 175.800 0.008 0.000 1.087 630 F CA 1.692 59.718 58.000 0.044 0.000 1.340 630 F CB -0.517 38.507 39.000 0.041 0.000 1.031 630 F HN 0.719 nan 8.300 nan 0.000 0.500 631 S N -0.363 115.357 115.700 0.032 0.000 2.348 631 S HA -0.158 4.312 4.470 -0.000 0.000 0.219 631 S C 1.866 176.410 174.600 -0.094 0.000 1.033 631 S CA 1.036 59.191 58.200 -0.075 0.000 0.974 631 S CB -0.871 62.342 63.200 0.022 0.000 0.868 631 S HN 0.540 nan 8.310 nan 0.000 0.459 632 E N 0.950 121.155 120.200 0.008 0.000 2.169 632 E HA -0.222 4.128 4.350 -0.000 0.000 0.202 632 E C 1.992 178.586 176.600 -0.010 0.000 1.016 632 E CA 1.509 57.951 56.400 0.069 0.000 0.817 632 E CB -0.477 29.327 29.700 0.173 0.000 0.736 632 E HN 0.475 nan 8.360 nan 0.000 0.462 633 L N 1.140 122.230 121.223 -0.222 0.000 2.017 633 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 633 L C 2.167 178.721 176.870 -0.527 0.000 1.073 633 L CA 1.830 56.200 54.840 -0.783 0.000 0.745 633 L CB -0.245 41.295 42.059 -0.865 0.000 0.894 633 L HN 0.045 nan 8.230 nan 0.000 0.432 634 Q N -1.260 118.255 119.800 -0.474 0.000 2.167 634 Q HA -0.139 4.201 4.340 -0.000 0.000 0.202 634 Q C 2.170 178.033 176.000 -0.227 0.000 0.970 634 Q CA 1.628 57.211 55.803 -0.367 0.000 0.855 634 Q CB -0.051 28.455 28.738 -0.387 0.000 0.911 634 Q HN 0.727 nan 8.270 nan 0.000 0.438 635 S N -1.069 114.522 115.700 -0.181 0.000 2.502 635 S HA 0.127 4.597 4.470 -0.000 0.000 0.215 635 S C 1.493 176.038 174.600 -0.093 0.000 1.009 635 S CA -0.121 58.011 58.200 -0.114 0.000 0.908 635 S CB 0.271 63.425 63.200 -0.077 0.000 0.801 635 S HN 0.271 nan 8.310 nan 0.000 0.505 636 L N 0.034 121.199 121.223 -0.098 0.000 2.638 636 L HA 0.466 4.806 4.340 -0.000 0.000 0.232 636 L C 0.809 177.609 176.870 -0.116 0.000 1.099 636 L CA -0.108 54.696 54.840 -0.061 0.000 0.883 636 L CB 0.196 42.280 42.059 0.041 0.000 1.136 636 L HN 0.078 nan 8.230 nan 0.000 0.492 637 R N 0.510 120.891 120.500 -0.198 0.000 2.701 637 R HA 0.221 4.561 4.340 -0.000 0.000 0.281 637 R C -1.982 174.221 176.300 -0.162 0.000 1.367 637 R CA -1.185 54.798 56.100 -0.196 0.000 1.510 637 R CB 0.450 30.577 30.300 -0.287 0.000 1.306 637 R HN -0.033 nan 8.270 nan 0.000 0.682 638 P HA -0.130 nan 4.420 nan 0.000 0.219 638 P C 0.346 177.525 177.300 -0.201 0.000 1.146 638 P CA 1.117 64.118 63.100 -0.166 0.000 0.808 638 P CB 0.540 32.154 31.700 -0.144 0.000 0.779 639 D N -0.949 119.258 120.400 -0.321 0.000 2.120 639 D HA -0.080 4.560 4.640 -0.000 0.000 0.202 639 D C 1.777 177.801 176.300 -0.461 0.000 0.972 639 D CA 0.622 54.274 54.000 -0.580 0.000 0.837 639 D CB -1.108 38.960 40.800 -1.219 0.000 0.989 639 D HN 0.064 nan 8.370 nan 0.000 0.469 640 F N 1.941 121.640 119.950 -0.419 0.000 2.065 640 F HA -0.268 4.259 4.527 -0.000 0.000 0.298 640 F C 2.372 178.111 175.800 -0.101 0.000 1.112 640 F CA 1.634 59.592 58.000 -0.071 0.000 1.212 640 F CB -0.312 38.725 39.000 0.061 0.000 0.975 640 F HN -0.155 nan 8.300 nan 0.000 0.476 641 S N -0.413 115.343 115.700 0.093 0.000 2.359 641 S HA -0.257 4.213 4.470 -0.000 0.000 0.224 641 S C 2.271 176.793 174.600 -0.130 0.000 1.035 641 S CA 1.528 59.710 58.200 -0.030 0.000 1.018 641 S CB -0.875 62.254 63.200 -0.119 0.000 0.876 641 S HN 0.622 nan 8.310 nan 0.000 0.448 642 S N 1.701 117.324 115.700 -0.128 0.000 2.382 642 S HA -0.167 4.303 4.470 -0.000 0.000 0.228 642 S C 1.844 176.375 174.600 -0.116 0.000 1.027 642 S CA 1.707 59.839 58.200 -0.113 0.000 0.991 642 S CB -0.297 62.841 63.200 -0.103 0.000 0.823 642 S HN 0.356 nan 8.310 nan 0.000 0.469 643 K N 1.021 121.351 120.400 -0.117 0.000 2.025 643 K HA 0.114 4.434 4.320 -0.000 0.000 0.207 643 K C 1.988 178.513 176.600 -0.125 0.000 1.049 643 K CA 1.640 57.868 56.287 -0.097 0.000 0.933 643 K CB -0.918 31.585 32.500 0.004 0.000 0.714 643 K HN 0.442 nan 8.250 nan 0.000 0.438 644 L N -0.075 120.978 121.223 -0.282 0.000 2.201 644 L HA -0.046 4.293 4.340 -0.000 0.000 0.212 644 L C 2.023 178.782 176.870 -0.184 0.000 1.105 644 L CA 0.937 55.556 54.840 -0.368 0.000 0.775 644 L CB -0.195 41.444 42.059 -0.699 0.000 0.913 644 L HN 0.216 nan 8.230 nan 0.000 0.440 645 M N -1.346 118.187 119.600 -0.112 0.000 2.476 645 M HA 0.110 4.590 4.480 -0.000 0.000 0.262 645 M C 2.038 178.328 176.300 -0.016 0.000 1.111 645 M CA 0.716 55.995 55.300 -0.035 0.000 1.127 645 M CB -0.801 31.791 32.600 -0.013 0.000 1.376 645 M HN 0.104 nan 8.290 nan 0.000 0.465 646 G N -1.186 107.567 108.800 -0.079 0.000 2.708 646 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.210 646 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.210 646 G C -0.078 174.721 174.900 -0.169 0.000 1.141 646 G CA 0.077 45.096 45.100 -0.134 0.000 0.788 646 G HN 0.315 nan 8.290 nan 0.000 0.531 647 Y N -0.127 120.189 120.300 0.026 0.000 2.335 647 Y HA 0.245 4.795 4.550 -0.000 0.000 0.323 647 Y C 1.214 177.137 175.900 0.038 0.000 1.224 647 Y CA -0.810 57.347 58.100 0.095 0.000 1.241 647 Y CB 1.319 39.889 38.460 0.185 0.000 1.235 647 Y HN -0.029 nan 8.280 nan 0.000 0.492 648 D N 0.246 120.765 120.400 0.199 0.000 2.213 648 D HA -0.043 4.597 4.640 -0.000 0.000 0.205 648 D C 0.477 176.806 176.300 0.049 0.000 0.961 648 D CA 1.362 55.421 54.000 0.100 0.000 0.853 648 D CB 0.206 41.059 40.800 0.089 0.000 0.967 648 D HN 0.633 nan 8.370 nan 0.000 0.496 649 T N -1.647 112.905 114.554 -0.003 0.000 3.839 649 T HA 0.141 4.491 4.350 -0.000 0.000 0.230 649 T C 0.700 175.085 174.700 -0.525 0.000 1.095 649 T CA -0.648 61.369 62.100 -0.139 0.000 1.470 649 T CB -0.835 67.999 68.868 -0.057 0.000 0.881 649 T HN -0.119 nan 8.240 nan 0.000 0.637 650 F N 2.659 122.182 119.950 -0.712 0.000 2.161 650 F HA -0.083 4.444 4.527 -0.000 0.000 0.300 650 F C 1.336 176.605 175.800 -0.885 0.000 1.089 650 F CA 1.576 58.861 58.000 -1.192 0.000 1.282 650 F CB -0.040 38.607 39.000 -0.588 0.000 1.010 650 F HN 0.236 nan 8.300 nan 0.000 0.485 651 D N -0.091 120.050 120.400 -0.433 0.000 2.350 651 D HA -0.131 4.509 4.640 -0.000 0.000 0.216 651 D C 1.682 177.724 176.300 -0.430 0.000 0.968 651 D CA 0.938 54.699 54.000 -0.399 0.000 0.894 651 D CB -0.264 40.383 40.800 -0.255 0.000 0.909 651 D HN 0.537 nan 8.370 nan 0.000 0.520 652 Q N -0.958 118.563 119.800 -0.465 0.000 2.282 652 Q HA 0.156 4.496 4.340 -0.000 0.000 0.206 652 Q C 0.208 176.104 176.000 -0.174 0.000 0.878 652 Q CA -0.256 55.358 55.803 -0.314 0.000 0.944 652 Q CB 0.518 29.129 28.738 -0.211 0.000 1.100 652 Q HN 0.296 nan 8.270 nan 0.000 0.509 653 F N 1.473 121.205 119.950 -0.362 0.000 2.440 653 F HA 0.042 4.569 4.527 -0.000 0.000 0.323 653 F C 1.563 177.169 175.800 -0.322 0.000 1.192 653 F CA -0.792 56.997 58.000 -0.352 0.000 1.252 653 F CB 0.510 39.213 39.000 -0.495 0.000 1.214 653 F HN -0.022 nan 8.300 nan 0.000 0.578 654 T N -1.656 112.871 114.554 -0.044 0.000 2.855 654 T HA -0.019 4.331 4.350 -0.000 0.000 0.314 654 T C 0.886 175.504 174.700 -0.135 0.000 1.077 654 T CA -0.521 61.519 62.100 -0.100 0.000 1.095 654 T CB 1.237 70.053 68.868 -0.087 0.000 0.987 654 T HN 0.704 nan 8.240 nan 0.000 0.546 655 E N 0.745 120.857 120.200 -0.147 0.000 2.097 655 E HA -0.265 4.085 4.350 -0.000 0.000 0.196 655 E C 1.938 178.477 176.600 -0.101 0.000 1.000 655 E CA 2.204 58.518 56.400 -0.144 0.000 0.804 655 E CB -0.472 29.125 29.700 -0.171 0.000 0.740 655 E HN 0.887 nan 8.360 nan 0.000 0.454 656 E N -0.377 119.773 120.200 -0.084 0.000 2.058 656 E HA -0.283 4.067 4.350 -0.000 0.000 0.194 656 E C 2.251 178.816 176.600 -0.060 0.000 0.997 656 E CA 1.397 57.764 56.400 -0.056 0.000 0.801 656 E CB -0.151 29.520 29.700 -0.048 0.000 0.746 656 E HN 0.130 nan 8.360 nan 0.000 0.450 657 R N 0.636 121.081 120.500 -0.092 0.000 2.081 657 R HA -0.070 4.270 4.340 -0.000 0.000 0.235 657 R C 2.379 178.627 176.300 -0.087 0.000 1.131 657 R CA 1.536 57.569 56.100 -0.112 0.000 0.960 657 R CB -0.098 30.084 30.300 -0.197 0.000 0.856 657 R HN 0.113 nan 8.270 nan 0.000 0.436 658 R N -0.731 119.673 120.500 -0.160 0.000 2.083 658 R HA -0.057 4.283 4.340 -0.000 0.000 0.237 658 R C 2.338 178.688 176.300 0.083 0.000 1.137 658 R CA 1.868 57.834 56.100 -0.224 0.000 0.951 658 R CB -0.380 29.653 30.300 -0.445 0.000 0.851 658 R HN 0.171 nan 8.270 nan 0.000 0.434 659 S N 0.446 116.169 115.700 0.038 0.000 2.383 659 S HA -0.132 4.337 4.470 -0.000 0.000 0.227 659 S C 2.008 176.654 174.600 0.077 0.000 1.026 659 S CA 1.383 59.632 58.200 0.080 0.000 0.981 659 S CB -0.124 63.107 63.200 0.052 0.000 0.818 659 S HN 0.406 nan 8.310 nan 0.000 0.472 660 S N 1.587 117.313 115.700 0.043 0.000 2.368 660 S HA -0.034 4.436 4.470 -0.000 0.000 0.225 660 S C 1.796 176.427 174.600 0.051 0.000 1.030 660 S CA 0.909 59.130 58.200 0.035 0.000 0.999 660 S CB -0.454 62.748 63.200 0.005 0.000 0.844 660 S HN 0.483 nan 8.310 nan 0.000 0.459 661 I N 0.937 121.557 120.570 0.083 0.000 2.252 661 I HA -0.120 4.050 4.170 -0.000 0.000 0.245 661 I C 2.313 178.481 176.117 0.085 0.000 1.102 661 I CA 0.945 62.313 61.300 0.113 0.000 1.385 661 I CB -0.305 37.825 38.000 0.215 0.000 1.064 661 I HN 0.309 nan 8.210 nan 0.000 0.414 662 L N -0.072 121.227 121.223 0.127 0.000 2.046 662 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 662 L C 2.615 179.514 176.870 0.049 0.000 1.077 662 L CA 1.571 56.466 54.840 0.092 0.000 0.747 662 L CB -0.879 41.285 42.059 0.176 0.000 0.896 662 L HN 0.224 nan 8.230 nan 0.000 0.432 663 T N -0.944 113.643 114.554 0.055 0.000 2.708 663 T HA -0.219 4.131 4.350 -0.000 0.000 0.266 663 T C 1.788 176.470 174.700 -0.030 0.000 1.037 663 T CA 1.520 63.641 62.100 0.034 0.000 1.146 663 T CB -0.127 68.784 68.868 0.072 0.000 0.865 663 T HN 0.282 nan 8.240 nan 0.000 0.435 664 E N 0.307 120.494 120.200 -0.021 0.000 2.110 664 E HA -0.079 4.271 4.350 -0.000 0.000 0.193 664 E C 2.445 178.970 176.600 -0.126 0.000 0.988 664 E CA 1.279 57.645 56.400 -0.058 0.000 0.804 664 E CB -0.180 29.501 29.700 -0.033 0.000 0.745 664 E HN 0.351 nan 8.360 nan 0.000 0.458 665 T N 0.586 115.078 114.554 -0.104 0.000 2.857 665 T HA -0.081 4.269 4.350 -0.000 0.000 0.266 665 T C 1.483 176.129 174.700 -0.090 0.000 1.048 665 T CA 0.509 62.543 62.100 -0.109 0.000 1.139 665 T CB -0.059 68.760 68.868 -0.082 0.000 0.874 665 T HN 0.000 nan 8.240 nan 0.000 0.455 666 L N 1.034 122.154 121.223 -0.171 0.000 2.056 666 L HA 0.133 4.473 4.340 -0.000 0.000 0.207 666 L C 2.502 179.107 176.870 -0.442 0.000 1.078 666 L CA 1.487 56.069 54.840 -0.431 0.000 0.749 666 L CB -0.937 40.723 42.059 -0.665 0.000 0.901 666 L HN 0.121 nan 8.230 nan 0.000 0.433 667 R N -0.936 119.345 120.500 -0.365 0.000 2.083 667 R HA -0.157 4.183 4.340 -0.000 0.000 0.237 667 R C 2.397 178.631 176.300 -0.110 0.000 1.137 667 R CA 1.534 57.546 56.100 -0.146 0.000 0.951 667 R CB -0.147 30.125 30.300 -0.048 0.000 0.851 667 R HN 0.287 nan 8.270 nan 0.000 0.434 668 R N -0.707 119.648 120.500 -0.242 0.000 2.070 668 R HA -0.101 4.239 4.340 -0.000 0.000 0.233 668 R C 0.995 177.136 176.300 -0.265 0.000 1.137 668 R CA 1.208 57.076 56.100 -0.386 0.000 0.945 668 R CB -0.165 29.627 30.300 -0.847 0.000 0.845 668 R HN 0.132 nan 8.270 nan 0.000 0.430 669 F N 1.823 121.814 119.950 0.068 0.000 2.873 669 F HA 0.139 4.666 4.527 -0.000 0.000 0.289 669 F C 0.592 176.537 175.800 0.240 0.000 1.206 669 F CA -0.246 57.848 58.000 0.157 0.000 1.401 669 F CB -1.122 38.011 39.000 0.222 0.000 0.996 669 F HN 0.057 nan 8.300 nan 0.000 0.511 670 S N 0.000 115.861 115.700 0.269 0.000 2.498 670 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 670 S CA 0.000 58.353 58.200 0.255 0.000 1.107 670 S CB 0.000 63.339 63.200 0.231 0.000 0.593 670 S HN 0.000 nan 8.310 nan 0.000 0.517