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 1r0y_1_C DATA FIRST_RESID 388 DATA SEQUENCE STTGIIMENV TAFWEEGFGE LLEKVQXXXX XXXXXXXXXX XXFSHLCLVG DATA SEQUENCE NPVLKNINLN IEKGEMLAIT GSTGSGKTSL LMLILGELEA SEGIIKHSGR DATA SEQUENCE VSFCSQFSWI MPGTIKENII FGVSYDEYRY KSVVKACQLQ QDITKFAEQD DATA SEQUENCE NTVLGEGGVT LSGGQRARIS LARAVYKDAD LYLLDSPFGY LDVFTEEQVF DATA SEQUENCE ESCVCKLMAN KTRILVTSKM EHLRKADKIL ILHQGSSYFY GTFSELQSLR DATA SEQUENCE PDFSSKLMGY DTFDQFTEER RSSILTETLR RFS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 388 S HA 0.000 nan 4.470 nan 0.000 0.327 388 S C 0.000 174.627 174.600 0.045 0.000 1.055 388 S CA 0.000 58.219 58.200 0.032 0.000 1.107 388 S CB 0.000 63.214 63.200 0.022 0.000 0.593 389 T N -1.314 113.269 114.554 0.048 0.000 2.927 389 T HA 0.884 5.234 4.350 -0.000 0.000 0.286 389 T C -0.177 174.551 174.700 0.047 0.000 1.040 389 T CA -0.618 61.515 62.100 0.056 0.000 1.010 389 T CB 1.826 70.737 68.868 0.071 0.000 1.177 389 T HN 1.076 nan 8.240 nan 0.000 0.546 390 T N -1.198 113.387 114.554 0.051 0.000 2.916 390 T HA 0.709 5.059 4.350 -0.000 0.000 0.292 390 T C 0.318 175.056 174.700 0.062 0.000 1.055 390 T CA -0.187 61.948 62.100 0.058 0.000 1.009 390 T CB 1.105 70.021 68.868 0.081 0.000 1.118 390 T HN 1.066 nan 8.240 nan 0.000 0.497 391 G N 1.156 109.994 108.800 0.064 0.000 2.535 391 G HA2 0.709 4.668 3.960 -0.000 0.000 0.303 391 G HA3 0.709 4.668 3.960 -0.000 0.000 0.303 391 G C -1.143 173.806 174.900 0.082 0.000 1.237 391 G CA -0.719 44.419 45.100 0.064 0.000 0.986 391 G HN 0.929 nan 8.290 nan 0.000 0.494 392 I N -0.802 119.811 120.570 0.071 0.000 2.644 392 I HA 0.579 4.749 4.170 -0.000 0.000 0.291 392 I C -1.361 174.787 176.117 0.052 0.000 1.180 392 I CA -0.959 60.391 61.300 0.083 0.000 1.040 392 I CB 1.740 39.755 38.000 0.024 0.000 1.255 392 I HN 0.332 nan 8.210 nan 0.000 0.422 393 I N 7.428 128.028 120.570 0.049 0.000 2.569 393 I HA 0.517 4.687 4.170 -0.000 0.000 0.296 393 I C -0.845 175.265 176.117 -0.013 0.000 1.028 393 I CA -0.762 60.544 61.300 0.010 0.000 1.082 393 I CB 2.237 40.242 38.000 0.010 0.000 1.264 393 I HN 0.485 nan 8.210 nan 0.000 0.429 394 M N 4.839 124.404 119.600 -0.058 0.000 2.213 394 M HA 0.384 4.864 4.480 -0.000 0.000 0.286 394 M C -1.277 174.966 176.300 -0.096 0.000 1.008 394 M CA -0.450 54.802 55.300 -0.080 0.000 0.937 394 M CB 2.432 34.965 32.600 -0.111 0.000 1.600 394 M HN 0.471 nan 8.290 nan 0.000 0.450 395 E N 2.387 122.542 120.200 -0.075 0.000 2.191 395 E HA 0.247 4.597 4.350 -0.000 0.000 0.263 395 E C -0.445 176.113 176.600 -0.071 0.000 0.881 395 E CA -0.382 55.977 56.400 -0.068 0.000 0.757 395 E CB 1.303 30.975 29.700 -0.045 0.000 1.147 395 E HN 0.675 nan 8.360 nan 0.000 0.414 396 N N 2.307 120.961 118.700 -0.076 0.000 2.700 396 N HA -0.196 4.544 4.740 -0.000 0.000 0.265 396 N C -0.852 174.603 175.510 -0.092 0.000 0.975 396 N CA 0.050 53.055 53.050 -0.076 0.000 0.800 396 N CB -0.181 38.273 38.487 -0.055 0.000 0.908 396 N HN 0.112 nan 8.380 nan 0.000 0.551 397 V N 1.418 121.266 119.914 -0.111 0.000 2.530 397 V HA 0.209 4.329 4.120 -0.000 0.000 0.282 397 V C 0.778 176.767 176.094 -0.174 0.000 1.048 397 V CA 0.161 62.382 62.300 -0.132 0.000 0.997 397 V CB 1.742 33.488 31.823 -0.129 0.000 0.987 397 V HN 0.188 nan 8.190 nan 0.000 0.477 398 T N 4.480 118.895 114.554 -0.231 0.000 2.841 398 T HA 0.734 5.084 4.350 -0.000 0.000 0.285 398 T C -0.330 174.066 174.700 -0.507 0.000 0.991 398 T CA -0.285 61.599 62.100 -0.359 0.000 0.966 398 T CB 1.563 70.201 68.868 -0.384 0.000 0.962 398 T HN 0.919 nan 8.240 nan 0.000 0.438 399 A N 3.046 125.543 122.820 -0.539 0.000 2.371 399 A HA 0.881 5.201 4.320 -0.000 0.000 0.311 399 A C -1.358 175.884 177.584 -0.571 0.000 1.068 399 A CA -0.626 51.099 52.037 -0.520 0.000 0.744 399 A CB 0.827 19.588 19.000 -0.397 0.000 1.239 399 A HN 0.660 nan 8.150 nan 0.000 0.435 400 F N 0.090 119.932 119.950 -0.179 0.000 2.458 400 F HA 0.519 5.046 4.527 -0.000 0.000 0.330 400 F C -0.036 175.654 175.800 -0.183 0.000 1.082 400 F CA -0.614 57.329 58.000 -0.095 0.000 0.995 400 F CB 0.957 39.959 39.000 0.002 0.000 1.170 400 F HN 0.650 nan 8.300 nan 0.000 0.478 401 W N 3.067 124.465 121.300 0.164 0.000 2.435 401 W HA 0.114 4.774 4.660 -0.000 0.000 0.337 401 W C 0.206 176.779 176.519 0.091 0.000 1.300 401 W CA 0.390 57.811 57.345 0.126 0.000 1.298 401 W CB 0.038 29.608 29.460 0.183 0.000 1.217 401 W HN 0.319 nan 8.180 nan 0.000 0.565 402 E N 2.355 122.693 120.200 0.230 0.000 2.369 402 E HA 0.214 4.564 4.350 -0.000 0.000 0.270 402 E C -0.623 176.120 176.600 0.238 0.000 0.909 402 E CA -1.124 55.381 56.400 0.175 0.000 0.775 402 E CB 1.527 31.253 29.700 0.042 0.000 1.270 402 E HN 0.402 nan 8.360 nan 0.000 0.445 403 E N -0.070 120.234 120.200 0.172 0.000 2.415 403 E HA 0.196 4.546 4.350 -0.000 0.000 0.262 403 E C 0.798 177.487 176.600 0.147 0.000 1.038 403 E CA 0.876 57.374 56.400 0.163 0.000 0.921 403 E CB 0.389 30.153 29.700 0.107 0.000 0.950 403 E HN 0.858 nan 8.360 nan 0.000 0.438 404 G N 2.703 111.584 108.800 0.136 0.000 2.304 404 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.252 404 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.252 404 G C 0.629 175.564 174.900 0.059 0.000 1.014 404 G CA 0.495 45.647 45.100 0.087 0.000 0.619 404 G HN 0.649 nan 8.290 nan 0.000 0.525 405 F N 2.135 122.052 119.950 -0.055 0.000 2.134 405 F HA 0.154 4.681 4.527 -0.000 0.000 0.299 405 F C 2.514 178.166 175.800 -0.246 0.000 1.097 405 F CA 2.353 60.272 58.000 -0.136 0.000 1.264 405 F CB -0.323 38.579 39.000 -0.164 0.000 1.001 405 F HN 0.217 nan 8.300 nan 0.000 0.479 406 G N 0.461 108.926 108.800 -0.558 0.000 2.418 406 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.217 406 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.217 406 G C 1.430 175.736 174.900 -0.991 0.000 1.158 406 G CA 0.960 45.145 45.100 -1.525 0.000 0.771 406 G HN 0.466 nan 8.290 nan 0.000 0.545 407 E N 1.012 120.937 120.200 -0.458 0.000 2.051 407 E HA -0.102 4.248 4.350 -0.000 0.000 0.192 407 E C 2.494 178.999 176.600 -0.158 0.000 0.991 407 E CA 0.402 56.723 56.400 -0.131 0.000 0.799 407 E CB -1.020 28.681 29.700 0.001 0.000 0.748 407 E HN 0.357 nan 8.360 nan 0.000 0.449 408 L N 0.948 122.058 121.223 -0.187 0.000 2.010 408 L HA -0.230 4.110 4.340 -0.000 0.000 0.219 408 L C 2.604 179.347 176.870 -0.212 0.000 1.077 408 L CA 1.702 56.442 54.840 -0.167 0.000 0.773 408 L CB -0.586 41.396 42.059 -0.129 0.000 0.892 408 L HN 0.185 nan 8.230 nan 0.000 0.436 409 L N -0.461 120.522 121.223 -0.401 0.000 2.131 409 L HA -0.269 4.071 4.340 -0.000 0.000 0.210 409 L C 2.481 179.267 176.870 -0.139 0.000 1.092 409 L CA 1.285 55.927 54.840 -0.330 0.000 0.759 409 L CB -0.280 41.466 42.059 -0.521 0.000 0.903 409 L HN 0.393 nan 8.230 nan 0.000 0.435 410 E N 0.238 120.366 120.200 -0.120 0.000 2.023 410 E HA -0.270 4.080 4.350 -0.000 0.000 0.196 410 E C 2.128 178.706 176.600 -0.036 0.000 1.003 410 E CA 1.581 57.970 56.400 -0.018 0.000 0.809 410 E CB 0.134 29.854 29.700 0.033 0.000 0.755 410 E HN 0.249 nan 8.360 nan 0.000 0.449 411 K N -0.274 120.089 120.400 -0.061 0.000 2.015 411 K HA -0.167 4.153 4.320 -0.000 0.000 0.216 411 K C 1.973 178.549 176.600 -0.040 0.000 1.052 411 K CA 1.519 57.757 56.287 -0.082 0.000 0.937 411 K CB -0.463 31.998 32.500 -0.065 0.000 0.719 411 K HN 0.019 nan 8.250 nan 0.000 0.446 412 V N 0.399 120.333 119.914 0.032 0.000 3.078 412 V HA -0.159 3.961 4.120 -0.000 0.000 0.265 412 V C 0.870 177.087 176.094 0.205 0.000 1.122 412 V CA 1.073 63.470 62.300 0.162 0.000 1.141 412 V CB -0.263 31.661 31.823 0.167 0.000 0.735 412 V HN 0.315 nan 8.190 nan 0.000 0.498 431 S N -0.406 115.325 115.700 0.051 0.000 2.383 431 S HA -0.220 4.250 4.470 -0.000 0.000 0.229 431 S C 1.511 176.029 174.600 -0.137 0.000 1.030 431 S CA 2.009 60.180 58.200 -0.048 0.000 1.002 431 S CB -0.465 62.652 63.200 -0.139 0.000 0.829 431 S HN 0.525 nan 8.310 nan 0.000 0.467 432 H N 1.531 120.573 119.070 -0.046 0.000 2.290 432 H HA -0.001 4.555 4.556 -0.000 0.000 0.298 432 H C 2.015 177.295 175.328 -0.079 0.000 1.087 432 H CA 1.704 57.713 56.048 -0.066 0.000 1.291 432 H CB -0.413 29.296 29.762 -0.087 0.000 1.369 432 H HN 0.220 nan 8.280 nan 0.000 0.492 433 L N -0.599 120.587 121.223 -0.062 0.000 2.187 433 L HA -0.246 4.094 4.340 -0.000 0.000 0.213 433 L C 2.183 179.070 176.870 0.029 0.000 1.100 433 L CA 0.843 55.568 54.840 -0.192 0.000 0.765 433 L CB -0.340 41.225 42.059 -0.823 0.000 0.904 433 L HN 0.480 nan 8.230 nan 0.000 0.437 434 C N -1.177 118.176 119.300 0.088 0.000 2.507 434 C HA 0.039 4.499 4.460 -0.000 0.000 0.280 434 C C 2.636 177.664 174.990 0.064 0.000 1.345 434 C CA -0.270 58.837 59.018 0.147 0.000 1.736 434 C CB -0.476 27.364 27.740 0.167 0.000 2.060 434 C HN 0.391 nan 8.230 nan 0.000 0.498 435 L N 0.757 121.989 121.223 0.014 0.000 2.017 435 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 435 L C 2.394 179.269 176.870 0.008 0.000 1.073 435 L CA 1.548 56.385 54.840 -0.007 0.000 0.745 435 L CB -0.390 41.645 42.059 -0.039 0.000 0.894 435 L HN 0.152 nan 8.230 nan 0.000 0.432 436 V N -0.258 119.673 119.914 0.029 0.000 3.380 436 V HA 0.111 4.231 4.120 -0.000 0.000 0.268 436 V C 1.170 177.270 176.094 0.012 0.000 1.168 436 V CA 0.797 63.114 62.300 0.029 0.000 1.156 436 V CB -1.078 30.775 31.823 0.050 0.000 0.785 436 V HN 0.658 nan 8.190 nan 0.000 0.487 437 G N 2.144 110.951 108.800 0.013 0.000 2.422 437 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.290 437 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.290 437 G C -0.327 174.581 174.900 0.013 0.000 1.059 437 G CA 0.057 45.118 45.100 -0.066 0.000 1.242 437 G HN 0.528 nan 8.290 nan 0.000 0.520 438 N N 1.157 120.011 118.700 0.257 0.000 2.269 438 N HA 0.495 5.235 4.740 -0.000 0.000 0.304 438 N C -3.012 172.923 175.510 0.709 0.000 1.072 438 N CA -1.607 51.698 53.050 0.425 0.000 0.802 438 N CB 2.716 41.402 38.487 0.331 0.000 1.348 438 N HN 0.047 nan 8.380 nan 0.000 0.484 439 P HA -0.028 nan 4.420 nan 0.000 0.266 439 P C 0.761 178.201 177.300 0.234 0.000 1.195 439 P CA -0.077 63.161 63.100 0.230 0.000 0.768 439 P CB 1.074 32.826 31.700 0.086 0.000 0.838 440 V N 4.017 123.886 119.914 -0.075 0.000 3.307 440 V HA 0.212 4.332 4.120 -0.000 0.000 0.253 440 V C 0.308 176.362 176.094 -0.066 0.000 1.149 440 V CA 0.959 63.199 62.300 -0.100 0.000 1.112 440 V CB -0.220 31.261 31.823 -0.569 0.000 0.777 440 V HN 0.315 nan 8.190 nan 0.000 0.464 441 L N 1.325 122.459 121.223 -0.147 0.000 2.482 441 L HA 0.508 4.848 4.340 -0.000 0.000 0.263 441 L C -1.149 175.617 176.870 -0.174 0.000 0.957 441 L CA -0.584 54.178 54.840 -0.130 0.000 0.836 441 L CB 2.234 44.199 42.059 -0.158 0.000 1.324 441 L HN 0.193 nan 8.230 nan 0.000 0.406 442 K N 1.411 121.743 120.400 -0.113 0.000 2.532 442 K HA 0.515 4.835 4.320 -0.000 0.000 0.265 442 K C -0.666 175.883 176.600 -0.085 0.000 0.948 442 K CA -0.809 55.403 56.287 -0.125 0.000 0.842 442 K CB 1.630 34.079 32.500 -0.086 0.000 1.392 442 K HN 0.474 nan 8.250 nan 0.000 0.436 443 N N 1.422 120.068 118.700 -0.090 0.000 2.708 443 N HA -0.164 4.576 4.740 -0.000 0.000 0.251 443 N C -0.683 174.778 175.510 -0.083 0.000 1.017 443 N CA 0.831 53.838 53.050 -0.071 0.000 0.742 443 N CB -1.168 37.294 38.487 -0.041 0.000 0.943 443 N HN 0.558 nan 8.380 nan 0.000 0.539 444 I N 0.800 121.306 120.570 -0.107 0.000 2.396 444 I HA 0.155 4.325 4.170 -0.000 0.000 0.289 444 I C 0.587 176.606 176.117 -0.162 0.000 1.056 444 I CA -0.020 61.202 61.300 -0.129 0.000 1.365 444 I CB 0.424 38.346 38.000 -0.129 0.000 1.407 444 I HN 0.043 nan 8.210 nan 0.000 0.509 445 N N 7.549 126.116 118.700 -0.222 0.000 2.284 445 N HA 0.764 5.504 4.740 -0.000 0.000 0.300 445 N C -0.862 174.313 175.510 -0.558 0.000 1.047 445 N CA -0.457 52.428 53.050 -0.275 0.000 0.821 445 N CB 2.952 41.322 38.487 -0.194 0.000 1.337 445 N HN 0.360 nan 8.380 nan 0.000 0.482 446 L N -0.346 120.591 121.223 -0.477 0.000 2.568 446 L HA 0.664 5.004 4.340 -0.000 0.000 0.257 446 L C -0.814 175.947 176.870 -0.181 0.000 1.024 446 L CA -0.909 53.529 54.840 -0.670 0.000 0.854 446 L CB 1.668 43.369 42.059 -0.597 0.000 1.460 446 L HN 0.396 nan 8.230 nan 0.000 0.409 447 N N 0.821 119.552 118.700 0.052 0.000 2.607 447 N HA 0.675 5.415 4.740 -0.000 0.000 0.271 447 N C -1.826 173.773 175.510 0.148 0.000 1.142 447 N CA -0.323 52.790 53.050 0.105 0.000 0.810 447 N CB 0.970 39.526 38.487 0.115 0.000 1.306 447 N HN 0.655 nan 8.380 nan 0.000 0.536 448 I N 2.063 122.694 120.570 0.102 0.000 2.389 448 I HA 0.380 4.550 4.170 -0.000 0.000 0.288 448 I C 0.070 176.234 176.117 0.079 0.000 0.999 448 I CA -0.711 60.652 61.300 0.106 0.000 1.129 448 I CB 1.370 39.428 38.000 0.098 0.000 1.288 448 I HN 0.420 nan 8.210 nan 0.000 0.444 449 E N 4.738 124.982 120.200 0.074 0.000 2.319 449 E HA 0.225 4.575 4.350 -0.000 0.000 0.268 449 E C -0.169 176.465 176.600 0.058 0.000 1.050 449 E CA -0.834 55.601 56.400 0.058 0.000 0.878 449 E CB 0.917 30.647 29.700 0.050 0.000 1.066 449 E HN 0.264 nan 8.360 nan 0.000 0.406 450 K N 0.409 120.840 120.400 0.051 0.000 2.427 450 K HA -0.112 4.208 4.320 -0.000 0.000 0.262 450 K C 0.991 177.622 176.600 0.051 0.000 1.094 450 K CA 1.362 57.679 56.287 0.051 0.000 1.184 450 K CB -0.395 32.130 32.500 0.042 0.000 0.796 450 K HN 0.852 nan 8.250 nan 0.000 0.491 451 G N 2.264 111.100 108.800 0.060 0.000 2.184 451 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.264 451 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.264 451 G C -0.001 174.931 174.900 0.052 0.000 0.975 451 G CA 0.192 45.325 45.100 0.055 0.000 0.642 451 G HN 0.646 nan 8.290 nan 0.000 0.536 452 E N -0.132 120.104 120.200 0.061 0.000 2.392 452 E HA 0.450 4.800 4.350 -0.000 0.000 0.259 452 E C 0.357 177.006 176.600 0.081 0.000 1.108 452 E CA -0.252 56.188 56.400 0.067 0.000 0.916 452 E CB 0.615 30.359 29.700 0.074 0.000 0.989 452 E HN 0.247 nan 8.360 nan 0.000 0.432 453 M N 3.827 123.479 119.600 0.086 0.000 2.227 453 M HA 0.263 4.743 4.480 -0.000 0.000 0.335 453 M C -1.484 174.898 176.300 0.137 0.000 1.053 453 M CA -0.614 54.752 55.300 0.110 0.000 0.973 453 M CB 0.893 33.556 32.600 0.105 0.000 1.623 453 M HN 0.423 nan 8.290 nan 0.000 0.434 454 L N 4.643 125.956 121.223 0.150 0.000 2.282 454 L HA 0.660 5.000 4.340 -0.000 0.000 0.288 454 L C -0.804 176.179 176.870 0.190 0.000 1.033 454 L CA -0.225 54.720 54.840 0.175 0.000 0.807 454 L CB 1.525 43.686 42.059 0.170 0.000 1.209 454 L HN 0.882 nan 8.230 nan 0.000 0.423 455 A N 7.118 130.065 122.820 0.211 0.000 2.260 455 A HA 0.605 4.925 4.320 -0.000 0.000 0.314 455 A C -0.518 177.197 177.584 0.219 0.000 1.257 455 A CA -0.510 51.660 52.037 0.222 0.000 0.871 455 A CB 0.387 19.526 19.000 0.232 0.000 1.166 455 A HN 0.726 nan 8.150 nan 0.000 0.522 456 I N 2.693 123.383 120.570 0.199 0.000 2.355 456 I HA 0.376 4.546 4.170 -0.000 0.000 0.288 456 I C 0.433 176.658 176.117 0.179 0.000 0.999 456 I CA -0.046 61.363 61.300 0.182 0.000 1.163 456 I CB 1.814 39.904 38.000 0.151 0.000 1.316 456 I HN 0.693 nan 8.210 nan 0.000 0.454 457 T N 3.612 118.276 114.554 0.182 0.000 2.742 457 T HA 0.942 5.292 4.350 -0.000 0.000 0.282 457 T C -0.282 174.511 174.700 0.155 0.000 1.025 457 T CA 0.011 62.214 62.100 0.172 0.000 1.020 457 T CB 2.068 71.050 68.868 0.189 0.000 1.317 457 T HN 0.929 nan 8.240 nan 0.000 0.538 458 G N 0.897 109.787 108.800 0.150 0.000 2.339 458 G HA2 0.345 4.305 3.960 -0.000 0.000 0.275 458 G HA3 0.345 4.305 3.960 -0.000 0.000 0.275 458 G C -0.521 174.464 174.900 0.142 0.000 1.323 458 G CA 0.065 45.244 45.100 0.130 0.000 0.927 458 G HN 1.354 nan 8.290 nan 0.000 0.486 459 S N -1.089 114.712 115.700 0.168 0.000 2.632 459 S HA 0.608 5.078 4.470 -0.000 0.000 0.267 459 S C 0.709 175.408 174.600 0.164 0.000 1.276 459 S CA 0.747 59.056 58.200 0.182 0.000 0.998 459 S CB 1.437 64.825 63.200 0.313 0.000 0.953 459 S HN 2.023 nan 8.310 nan 0.000 0.547 460 T N -0.348 114.289 114.554 0.138 0.000 2.916 460 T HA 0.441 4.791 4.350 -0.000 0.000 0.303 460 T C 1.346 176.120 174.700 0.123 0.000 1.025 460 T CA 0.610 62.779 62.100 0.117 0.000 1.142 460 T CB -0.602 68.322 68.868 0.093 0.000 0.947 460 T HN 2.195 nan 8.240 nan 0.000 0.544 461 G N 3.150 112.022 108.800 0.120 0.000 2.176 461 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.252 461 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.252 461 G C 0.814 175.793 174.900 0.132 0.000 1.024 461 G CA 0.775 45.953 45.100 0.130 0.000 0.755 461 G HN 1.575 nan 8.290 nan 0.000 0.507 462 S N -1.252 114.526 115.700 0.131 0.000 2.558 462 S HA 0.436 4.906 4.470 -0.000 0.000 0.217 462 S C 1.953 176.618 174.600 0.107 0.000 0.975 462 S CA 1.079 59.352 58.200 0.123 0.000 0.912 462 S CB 0.531 63.828 63.200 0.163 0.000 0.776 462 S HN 2.285 nan 8.310 nan 0.000 0.526 463 G N 1.268 110.133 108.800 0.109 0.000 2.154 463 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.186 463 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.186 463 G C 0.637 175.582 174.900 0.074 0.000 1.000 463 G CA 0.145 45.295 45.100 0.084 0.000 0.664 463 G HN 0.463 nan 8.290 nan 0.000 0.513 464 K N -0.105 120.351 120.400 0.093 0.000 1.985 464 K HA -0.034 4.286 4.320 -0.000 0.000 0.210 464 K C 2.576 179.230 176.600 0.090 0.000 1.047 464 K CA 1.933 58.277 56.287 0.095 0.000 0.932 464 K CB -0.414 32.154 32.500 0.113 0.000 0.716 464 K HN 0.258 nan 8.250 nan 0.000 0.439 465 T N 1.013 115.625 114.554 0.096 0.000 2.720 465 T HA -0.129 4.221 4.350 -0.000 0.000 0.268 465 T C 2.090 176.829 174.700 0.065 0.000 1.037 465 T CA 1.633 63.790 62.100 0.094 0.000 1.144 465 T CB -0.234 68.690 68.868 0.093 0.000 0.864 465 T HN 0.151 nan 8.240 nan 0.000 0.444 466 S N 1.286 117.037 115.700 0.085 0.000 2.382 466 S HA -0.034 4.436 4.470 -0.000 0.000 0.228 466 S C 1.896 176.502 174.600 0.009 0.000 1.027 466 S CA 0.437 58.717 58.200 0.132 0.000 0.991 466 S CB -0.483 62.801 63.200 0.140 0.000 0.823 466 S HN 0.216 nan 8.310 nan 0.000 0.469 467 L N 1.754 122.975 121.223 -0.003 0.000 2.013 467 L HA -0.071 4.269 4.340 -0.000 0.000 0.212 467 L C 1.801 178.644 176.870 -0.046 0.000 1.073 467 L CA 1.740 56.560 54.840 -0.033 0.000 0.753 467 L CB -1.198 40.857 42.059 -0.007 0.000 0.890 467 L HN 0.224 nan 8.230 nan 0.000 0.432 468 L N -1.227 119.980 121.223 -0.027 0.000 2.201 468 L HA -0.121 4.219 4.340 -0.000 0.000 0.212 468 L C 2.406 179.178 176.870 -0.165 0.000 1.105 468 L CA 1.232 56.027 54.840 -0.075 0.000 0.775 468 L CB -1.058 40.984 42.059 -0.028 0.000 0.913 468 L HN 0.273 nan 8.230 nan 0.000 0.440 469 M N -1.679 117.848 119.600 -0.121 0.000 2.200 469 M HA -0.105 4.375 4.480 -0.000 0.000 0.265 469 M C 2.234 178.464 176.300 -0.117 0.000 1.066 469 M CA 1.085 56.315 55.300 -0.117 0.000 1.127 469 M CB -1.026 31.611 32.600 0.062 0.000 1.379 469 M HN 0.182 nan 8.290 nan 0.000 0.420 470 L N 1.159 122.308 121.223 -0.124 0.000 1.955 470 L HA -0.162 4.178 4.340 -0.000 0.000 0.213 470 L C 2.264 179.086 176.870 -0.080 0.000 1.072 470 L CA 1.875 56.636 54.840 -0.131 0.000 0.755 470 L CB -0.923 41.053 42.059 -0.138 0.000 0.888 470 L HN 0.200 nan 8.230 nan 0.000 0.432 471 I N -1.011 119.512 120.570 -0.078 0.000 2.315 471 I HA -0.345 3.825 4.170 -0.000 0.000 0.251 471 I C 2.213 178.299 176.117 -0.052 0.000 1.125 471 I CA 1.242 62.501 61.300 -0.068 0.000 1.392 471 I CB -0.321 37.583 38.000 -0.160 0.000 1.065 471 I HN 0.286 nan 8.210 nan 0.000 0.424 472 L N 0.096 121.256 121.223 -0.105 0.000 2.492 472 L HA 0.093 4.433 4.340 -0.000 0.000 0.223 472 L C 1.589 178.432 176.870 -0.045 0.000 1.132 472 L CA 0.706 55.488 54.840 -0.096 0.000 0.850 472 L CB -0.251 41.685 42.059 -0.205 0.000 0.966 472 L HN 0.515 nan 8.230 nan 0.000 0.454 473 G N -0.479 108.296 108.800 -0.042 0.000 2.141 473 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.231 473 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.231 473 G C 0.730 175.595 174.900 -0.058 0.000 0.984 473 G CA 0.174 45.250 45.100 -0.040 0.000 0.660 473 G HN 0.306 nan 8.290 nan 0.000 0.525 474 E N -1.258 118.899 120.200 -0.071 0.000 2.400 474 E HA 0.277 4.627 4.350 -0.000 0.000 0.195 474 E C 0.867 177.413 176.600 -0.091 0.000 1.012 474 E CA 0.227 56.598 56.400 -0.047 0.000 0.875 474 E CB 0.512 30.202 29.700 -0.017 0.000 0.859 474 E HN 0.529 nan 8.360 nan 0.000 0.498 475 L N 1.786 122.904 121.223 -0.175 0.000 2.341 475 L HA 0.254 4.594 4.340 -0.000 0.000 0.267 475 L C -0.843 175.885 176.870 -0.237 0.000 1.009 475 L CA -0.674 53.962 54.840 -0.340 0.000 0.819 475 L CB 1.662 43.402 42.059 -0.532 0.000 1.323 475 L HN -0.162 nan 8.230 nan 0.000 0.425 476 E N 3.371 123.421 120.200 -0.249 0.000 2.073 476 E HA 0.500 4.850 4.350 -0.000 0.000 0.269 476 E C -0.778 175.722 176.600 -0.166 0.000 0.917 476 E CA -0.831 55.473 56.400 -0.159 0.000 0.757 476 E CB 1.270 30.899 29.700 -0.118 0.000 1.111 476 E HN 0.697 nan 8.360 nan 0.000 0.410 477 A N 3.099 125.834 122.820 -0.140 0.000 2.476 477 A HA 0.153 4.473 4.320 -0.000 0.000 0.275 477 A C 0.870 178.387 177.584 -0.112 0.000 1.133 477 A CA -0.295 51.655 52.037 -0.146 0.000 0.797 477 A CB 0.024 18.956 19.000 -0.114 0.000 1.081 477 A HN 0.637 nan 8.150 nan 0.000 0.510 478 S N 1.865 117.483 115.700 -0.136 0.000 2.456 478 S HA 0.053 4.523 4.470 -0.000 0.000 0.224 478 S C 0.480 175.070 174.600 -0.016 0.000 1.035 478 S CA 0.637 58.823 58.200 -0.024 0.000 0.940 478 S CB 0.116 63.405 63.200 0.148 0.000 0.799 478 S HN 0.843 nan 8.310 nan 0.000 0.508 479 E N -0.084 120.057 120.200 -0.098 0.000 2.266 479 E HA 0.623 4.973 4.350 -0.000 0.000 0.268 479 E C -0.023 176.526 176.600 -0.085 0.000 0.879 479 E CA -0.542 55.820 56.400 -0.062 0.000 0.762 479 E CB 2.094 31.765 29.700 -0.050 0.000 1.199 479 E HN 0.273 nan 8.360 nan 0.000 0.422 480 G N 1.202 109.967 108.800 -0.059 0.000 2.462 480 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.685 480 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.685 480 G C -1.246 173.620 174.900 -0.056 0.000 1.295 480 G CA -1.090 43.973 45.100 -0.062 0.000 0.941 480 G HN 0.394 nan 8.290 nan 0.000 0.554 481 I N 0.583 121.121 120.570 -0.054 0.000 2.355 481 I HA 0.480 4.650 4.170 -0.000 0.000 0.288 481 I C 0.231 176.319 176.117 -0.047 0.000 0.999 481 I CA -0.581 60.691 61.300 -0.047 0.000 1.163 481 I CB 1.498 39.475 38.000 -0.038 0.000 1.316 481 I HN 0.392 nan 8.210 nan 0.000 0.454 482 I N 7.135 127.679 120.570 -0.044 0.000 2.330 482 I HA 0.357 4.527 4.170 -0.000 0.000 0.289 482 I C -0.235 175.865 176.117 -0.028 0.000 1.001 482 I CA -0.510 60.777 61.300 -0.022 0.000 1.193 482 I CB 0.750 38.744 38.000 -0.010 0.000 1.345 482 I HN 0.438 nan 8.210 nan 0.000 0.461 483 K N 6.327 126.728 120.400 0.002 0.000 2.463 483 K HA 0.625 4.945 4.320 -0.000 0.000 0.255 483 K C -1.207 175.425 176.600 0.054 0.000 0.942 483 K CA -0.825 55.444 56.287 -0.029 0.000 0.814 483 K CB 1.852 34.341 32.500 -0.018 0.000 1.122 483 K HN 0.724 nan 8.250 nan 0.000 0.425 484 H N -1.309 117.747 119.070 -0.024 0.000 3.003 484 H HA 0.518 5.074 4.556 -0.000 0.000 0.327 484 H C -1.300 174.016 175.328 -0.020 0.000 1.353 484 H CA -1.037 55.001 56.048 -0.018 0.000 1.142 484 H CB 1.089 30.841 29.762 -0.018 0.000 1.864 484 H HN 0.467 nan 8.280 nan 0.000 0.529 485 S N 0.085 115.811 115.700 0.044 0.000 2.667 485 S HA 0.924 5.394 4.470 -0.000 0.000 0.292 485 S C 0.329 174.979 174.600 0.084 0.000 1.126 485 S CA -0.557 57.643 58.200 -0.001 0.000 0.881 485 S CB 1.693 64.884 63.200 -0.016 0.000 1.132 485 S HN 1.977 nan 8.310 nan 0.000 0.492 486 G N 0.661 109.488 108.800 0.044 0.000 2.592 486 G HA2 0.048 4.008 3.960 -0.000 0.000 0.684 486 G HA3 0.048 4.008 3.960 -0.000 0.000 0.684 486 G C -1.185 173.734 174.900 0.032 0.000 1.291 486 G CA -1.072 44.048 45.100 0.035 0.000 0.891 486 G HN 0.848 nan 8.290 nan 0.000 0.544 487 R N -1.091 119.407 120.500 -0.003 0.000 2.539 487 R HA 0.553 4.893 4.340 -0.000 0.000 0.275 487 R C 0.672 176.933 176.300 -0.065 0.000 1.077 487 R CA 0.073 56.161 56.100 -0.020 0.000 1.097 487 R CB 1.496 31.776 30.300 -0.033 0.000 1.018 487 R HN 1.347 nan 8.270 nan 0.000 0.483 488 V N 0.071 119.955 119.914 -0.050 0.000 2.513 488 V HA 0.571 4.691 4.120 -0.000 0.000 0.299 488 V C -0.536 175.514 176.094 -0.073 0.000 1.035 488 V CA -0.422 61.817 62.300 -0.102 0.000 0.889 488 V CB 2.000 33.780 31.823 -0.072 0.000 0.988 488 V HN 0.707 nan 8.190 nan 0.000 0.440 489 S N 5.881 121.484 115.700 -0.162 0.000 2.437 489 S HA 0.655 5.125 4.470 -0.000 0.000 0.305 489 S C -1.108 173.598 174.600 0.176 0.000 1.109 489 S CA -0.517 57.690 58.200 0.013 0.000 1.099 489 S CB 0.769 63.962 63.200 -0.013 0.000 1.004 489 S HN 0.942 nan 8.310 nan 0.000 0.475 490 F N 5.878 125.888 119.950 0.099 0.000 2.426 490 F HA 0.577 5.104 4.527 -0.000 0.000 0.348 490 F C -0.347 175.554 175.800 0.169 0.000 1.124 490 F CA -1.457 56.617 58.000 0.123 0.000 1.008 490 F CB 0.815 39.886 39.000 0.119 0.000 1.139 490 F HN 0.646 nan 8.300 nan 0.000 0.452 491 C N 7.659 126.730 119.300 -0.383 0.000 2.239 491 C HA 0.715 5.175 4.460 -0.000 0.000 0.323 491 C C 0.090 174.565 174.990 -0.858 0.000 1.205 491 C CA -0.278 58.458 59.018 -0.469 0.000 1.584 491 C CB -1.478 26.134 27.740 -0.212 0.000 2.201 491 C HN 0.929 nan 8.230 nan 0.000 0.475 492 S N 4.376 119.518 115.700 -0.930 0.000 2.652 492 S HA 0.216 4.686 4.470 -0.000 0.000 0.270 492 S C 0.916 175.416 174.600 -0.167 0.000 1.243 492 S CA -0.341 57.450 58.200 -0.680 0.000 0.999 492 S CB 1.105 64.181 63.200 -0.206 0.000 0.973 492 S HN 0.895 nan 8.310 nan 0.000 0.544 493 Q N -0.412 119.409 119.800 0.035 0.000 2.119 493 Q HA -0.045 4.295 4.340 -0.000 0.000 0.201 493 Q C 0.009 176.098 176.000 0.148 0.000 0.972 493 Q CA 0.763 56.618 55.803 0.086 0.000 0.847 493 Q CB -0.060 28.757 28.738 0.132 0.000 0.903 493 Q HN 0.739 nan 8.270 nan 0.000 0.433 494 F N 1.333 121.335 119.950 0.087 0.000 2.467 494 F HA 0.110 4.637 4.527 -0.000 0.000 0.362 494 F C -0.479 175.379 175.800 0.097 0.000 1.090 494 F CA -0.311 57.756 58.000 0.113 0.000 1.202 494 F CB 0.930 40.019 39.000 0.148 0.000 1.113 494 F HN -0.264 nan 8.300 nan 0.000 0.541 495 S N 8.411 123.693 115.700 -0.698 0.000 2.681 495 S HA 0.100 4.570 4.470 -0.000 0.000 0.313 495 S C -0.470 173.556 174.600 -0.955 0.000 1.137 495 S CA -0.627 57.148 58.200 -0.708 0.000 1.045 495 S CB -0.544 62.384 63.200 -0.453 0.000 1.208 495 S HN 0.644 nan 8.310 nan 0.000 0.523 496 W N 3.369 124.208 121.300 -0.768 0.000 2.261 496 W HA 0.575 5.235 4.660 -0.000 0.000 0.323 496 W C -1.177 175.182 176.519 -0.268 0.000 1.243 496 W CA -1.008 56.057 57.345 -0.467 0.000 1.210 496 W CB 0.064 29.499 29.460 -0.041 0.000 1.149 496 W HN 0.173 nan 8.180 nan 0.000 0.562 497 I N 6.015 126.608 120.570 0.037 0.000 2.439 497 I HA 0.158 4.328 4.170 -0.000 0.000 0.285 497 I C 0.009 176.157 176.117 0.051 0.000 1.021 497 I CA -1.390 59.877 61.300 -0.054 0.000 1.091 497 I CB 1.632 39.574 38.000 -0.097 0.000 1.242 497 I HN 0.350 nan 8.210 nan 0.000 0.439 498 M N 7.232 126.838 119.600 0.010 0.000 2.250 498 M HA 0.380 4.860 4.480 -0.000 0.000 0.344 498 M C -2.270 173.994 176.300 -0.061 0.000 1.150 498 M CA -2.323 52.946 55.300 -0.052 0.000 1.147 498 M CB 0.039 32.495 32.600 -0.239 0.000 1.498 498 M HN 0.090 nan 8.290 nan 0.000 0.461 499 P HA 0.360 nan 4.420 nan 0.000 0.265 499 P C 0.081 177.363 177.300 -0.030 0.000 1.193 499 P CA 0.529 63.612 63.100 -0.028 0.000 0.765 499 P CB 0.463 32.156 31.700 -0.012 0.000 0.823 500 G N 0.768 109.549 108.800 -0.032 0.000 2.351 500 G HA2 0.222 4.182 3.960 -0.000 0.000 0.353 500 G HA3 0.222 4.182 3.960 -0.000 0.000 0.353 500 G C -0.330 174.546 174.900 -0.040 0.000 1.358 500 G CA -0.277 44.807 45.100 -0.027 0.000 0.995 500 G HN 0.673 nan 8.290 nan 0.000 0.611 501 T N -1.498 113.034 114.554 -0.037 0.000 2.667 501 T HA 0.481 4.831 4.350 -0.000 0.000 0.305 501 T C 1.860 176.541 174.700 -0.032 0.000 1.022 501 T CA 0.469 62.546 62.100 -0.038 0.000 0.995 501 T CB 0.584 69.430 68.868 -0.037 0.000 1.026 501 T HN 0.670 nan 8.240 nan 0.000 0.527 502 I N 0.354 120.917 120.570 -0.010 0.000 2.233 502 I HA -0.009 4.161 4.170 -0.000 0.000 0.243 502 I C 2.837 178.971 176.117 0.028 0.000 1.093 502 I CA 1.437 62.742 61.300 0.008 0.000 1.380 502 I CB -0.405 37.630 38.000 0.059 0.000 1.067 502 I HN 0.787 nan 8.210 nan 0.000 0.413 503 K N 1.351 121.771 120.400 0.034 0.000 2.032 503 K HA -0.247 4.073 4.320 -0.000 0.000 0.209 503 K C 1.940 178.499 176.600 -0.068 0.000 1.048 503 K CA 1.846 58.132 56.287 -0.001 0.000 0.927 503 K CB -0.052 32.360 32.500 -0.148 0.000 0.712 503 K HN 0.278 nan 8.250 nan 0.000 0.441 504 E N 0.103 120.268 120.200 -0.058 0.000 2.110 504 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 504 E C 1.895 178.521 176.600 0.044 0.000 0.988 504 E CA 0.937 57.329 56.400 -0.012 0.000 0.804 504 E CB -0.046 29.656 29.700 0.004 0.000 0.745 504 E HN 0.358 nan 8.360 nan 0.000 0.458 505 N N 0.462 119.157 118.700 -0.009 0.000 2.223 505 N HA -0.126 4.614 4.740 -0.000 0.000 0.185 505 N C 1.776 177.278 175.510 -0.013 0.000 1.016 505 N CA 0.967 53.987 53.050 -0.051 0.000 0.863 505 N CB 0.074 38.494 38.487 -0.113 0.000 0.983 505 N HN 0.216 nan 8.380 nan 0.000 0.429 506 I N 1.191 121.767 120.570 0.010 0.000 2.400 506 I HA -0.090 4.080 4.170 -0.000 0.000 0.248 506 I C 1.964 178.079 176.117 -0.003 0.000 1.109 506 I CA 0.571 61.880 61.300 0.015 0.000 1.425 506 I CB -0.036 38.007 38.000 0.072 0.000 1.094 506 I HN 0.057 nan 8.210 nan 0.000 0.425 507 I N -1.275 119.257 120.570 -0.064 0.000 3.749 507 I HA 0.071 4.241 4.170 -0.000 0.000 0.314 507 I C 0.487 176.701 176.117 0.162 0.000 1.278 507 I CA -0.385 60.850 61.300 -0.108 0.000 1.158 507 I CB -0.589 37.276 38.000 -0.225 0.000 1.018 507 I HN -0.076 nan 8.210 nan 0.000 0.435 508 F N 4.436 124.422 119.950 0.059 0.000 2.473 508 F HA 0.269 4.796 4.527 -0.000 0.000 0.405 508 F C 1.422 177.312 175.800 0.150 0.000 0.988 508 F CA 0.965 59.031 58.000 0.110 0.000 1.096 508 F CB -0.378 38.718 39.000 0.161 0.000 0.944 508 F HN 0.478 nan 8.300 nan 0.000 0.530 509 G N 3.746 112.300 108.800 -0.411 0.000 2.179 509 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.257 509 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.257 509 G C -0.478 174.356 174.900 -0.110 0.000 1.010 509 G CA 0.161 45.022 45.100 -0.398 0.000 0.736 509 G HN 0.953 nan 8.290 nan 0.000 0.513 510 V N -0.037 119.896 119.914 0.032 0.000 3.114 510 V HA 0.694 4.814 4.120 -0.000 0.000 0.308 510 V C 0.556 176.763 176.094 0.188 0.000 1.168 510 V CA -0.301 62.079 62.300 0.133 0.000 1.015 510 V CB 2.221 34.210 31.823 0.276 0.000 1.050 510 V HN 0.887 nan 8.190 nan 0.000 0.433 511 S N 2.287 118.094 115.700 0.180 0.000 2.510 511 S HA 0.396 4.866 4.470 -0.000 0.000 0.279 511 S C -0.516 174.277 174.600 0.322 0.000 1.284 511 S CA -0.245 58.071 58.200 0.192 0.000 1.059 511 S CB 0.138 63.410 63.200 0.120 0.000 0.901 511 S HN 0.633 nan 8.310 nan 0.000 0.491 512 Y N 2.246 122.627 120.300 0.136 0.000 2.683 512 Y HA 0.230 4.780 4.550 -0.000 0.000 0.340 512 Y C 0.145 176.152 175.900 0.178 0.000 1.245 512 Y CA 0.399 58.579 58.100 0.133 0.000 1.485 512 Y CB 0.401 38.863 38.460 0.003 0.000 1.328 512 Y HN 0.850 nan 8.280 nan 0.000 0.603 513 D N 4.231 124.378 120.400 -0.421 0.000 2.354 513 D HA 0.063 4.703 4.640 -0.000 0.000 0.230 513 D C 0.305 176.314 176.300 -0.485 0.000 1.361 513 D CA -0.299 53.494 54.000 -0.345 0.000 0.992 513 D CB 0.520 41.306 40.800 -0.023 0.000 1.409 513 D HN 0.737 nan 8.370 nan 0.000 0.573 514 E N 2.817 122.622 120.200 -0.658 0.000 2.110 514 E HA -0.261 4.089 4.350 -0.000 0.000 0.193 514 E C 0.979 177.603 176.600 0.040 0.000 0.988 514 E CA 1.080 57.249 56.400 -0.386 0.000 0.804 514 E CB -0.140 29.508 29.700 -0.086 0.000 0.745 514 E HN 0.586 nan 8.360 nan 0.000 0.458 515 Y N 0.937 121.202 120.300 -0.057 0.000 2.242 515 Y HA -0.074 4.476 4.550 -0.000 0.000 0.291 515 Y C 2.402 178.329 175.900 0.044 0.000 1.137 515 Y CA 1.918 60.022 58.100 0.006 0.000 1.181 515 Y CB -0.053 38.398 38.460 -0.015 0.000 0.989 515 Y HN -0.074 nan 8.280 nan 0.000 0.527 516 R N -1.155 119.413 120.500 0.113 0.000 2.090 516 R HA -0.204 4.136 4.340 -0.000 0.000 0.228 516 R C 2.191 178.605 176.300 0.190 0.000 1.110 516 R CA 1.542 57.692 56.100 0.083 0.000 0.973 516 R CB -0.709 29.656 30.300 0.108 0.000 0.869 516 R HN 0.520 nan 8.270 nan 0.000 0.440 517 Y N 1.440 121.860 120.300 0.200 0.000 2.145 517 Y HA -0.189 4.361 4.550 -0.000 0.000 0.286 517 Y C 1.784 177.714 175.900 0.049 0.000 1.145 517 Y CA 1.816 60.028 58.100 0.186 0.000 1.148 517 Y CB 0.007 38.585 38.460 0.196 0.000 0.981 517 Y HN -0.084 nan 8.280 nan 0.000 0.507 518 K N -0.113 120.258 120.400 -0.049 0.000 2.147 518 K HA -0.141 4.179 4.320 -0.000 0.000 0.205 518 K C 2.391 178.843 176.600 -0.247 0.000 1.049 518 K CA 1.545 57.722 56.287 -0.184 0.000 0.936 518 K CB -0.274 32.185 32.500 -0.068 0.000 0.722 518 K HN 0.469 nan 8.250 nan 0.000 0.446 519 S N 0.311 115.844 115.700 -0.278 0.000 2.387 519 S HA -0.077 4.393 4.470 -0.000 0.000 0.226 519 S C 2.114 176.603 174.600 -0.184 0.000 1.026 519 S CA 0.865 58.905 58.200 -0.267 0.000 0.972 519 S CB -0.427 62.562 63.200 -0.352 0.000 0.814 519 S HN 0.007 nan 8.310 nan 0.000 0.477 520 V N 1.694 121.519 119.914 -0.148 0.000 2.307 520 V HA -0.097 4.023 4.120 -0.000 0.000 0.245 520 V C 2.690 178.677 176.094 -0.177 0.000 1.045 520 V CA 1.575 63.809 62.300 -0.110 0.000 1.024 520 V CB -0.778 31.053 31.823 0.014 0.000 0.651 520 V HN 0.456 nan 8.190 nan 0.000 0.449 521 V N 0.136 119.869 119.914 -0.302 0.000 2.407 521 V HA -0.270 3.849 4.120 -0.000 0.000 0.248 521 V C 2.421 178.399 176.094 -0.193 0.000 1.055 521 V CA 2.387 64.501 62.300 -0.309 0.000 1.049 521 V CB -0.598 30.938 31.823 -0.479 0.000 0.662 521 V HN 0.598 nan 8.190 nan 0.000 0.455 522 K N 0.307 120.601 120.400 -0.177 0.000 2.076 522 K HA -0.059 4.261 4.320 -0.000 0.000 0.204 522 K C 2.135 178.674 176.600 -0.102 0.000 1.051 522 K CA 1.327 57.537 56.287 -0.128 0.000 0.949 522 K CB -0.253 32.173 32.500 -0.124 0.000 0.726 522 K HN 0.387 nan 8.250 nan 0.000 0.443 523 A N 0.502 123.258 122.820 -0.107 0.000 2.014 523 A HA -0.092 4.228 4.320 -0.000 0.000 0.218 523 A C 2.031 179.579 177.584 -0.061 0.000 1.163 523 A CA 1.208 53.193 52.037 -0.086 0.000 0.652 523 A CB -0.599 18.343 19.000 -0.096 0.000 0.808 523 A HN 0.530 nan 8.150 nan 0.000 0.449 524 C N -0.177 119.084 119.300 -0.066 0.000 2.576 524 C HA 0.150 4.610 4.460 -0.000 0.000 0.267 524 C C 0.367 175.340 174.990 -0.029 0.000 1.364 524 C CA 0.073 59.071 59.018 -0.034 0.000 1.723 524 C CB -1.194 26.513 27.740 -0.054 0.000 1.778 524 C HN 0.685 nan 8.230 nan 0.000 0.572 525 Q N -0.907 118.864 119.800 -0.047 0.000 2.478 525 Q HA -0.193 4.147 4.340 -0.000 0.000 0.286 525 Q C 0.545 176.511 176.000 -0.058 0.000 1.299 525 Q CA 0.594 56.372 55.803 -0.043 0.000 0.826 525 Q CB -2.038 26.693 28.738 -0.011 0.000 1.199 525 Q HN 0.641 nan 8.270 nan 0.000 0.451 526 L N -0.716 120.458 121.223 -0.082 0.000 2.477 526 L HA -0.071 4.269 4.340 -0.000 0.000 0.220 526 L C 2.351 179.158 176.870 -0.105 0.000 1.106 526 L CA 0.748 55.533 54.840 -0.092 0.000 0.851 526 L CB -0.012 41.986 42.059 -0.102 0.000 0.994 526 L HN 0.195 nan 8.230 nan 0.000 0.462 527 Q N 0.657 120.396 119.800 -0.102 0.000 2.061 527 Q HA -0.278 4.062 4.340 -0.000 0.000 0.204 527 Q C 2.062 177.994 176.000 -0.114 0.000 0.984 527 Q CA 1.955 57.698 55.803 -0.099 0.000 0.846 527 Q CB -0.052 28.637 28.738 -0.082 0.000 0.902 527 Q HN 0.390 nan 8.270 nan 0.000 0.421 528 Q N 0.139 119.876 119.800 -0.104 0.000 2.297 528 Q HA -0.138 4.202 4.340 -0.000 0.000 0.208 528 Q C 1.427 177.321 176.000 -0.176 0.000 0.981 528 Q CA 1.547 57.282 55.803 -0.113 0.000 0.876 528 Q CB 0.026 28.718 28.738 -0.076 0.000 0.921 528 Q HN 0.479 nan 8.270 nan 0.000 0.446 529 D N 0.077 120.358 120.400 -0.199 0.000 2.144 529 D HA -0.052 4.588 4.640 -0.000 0.000 0.207 529 D C 1.960 177.892 176.300 -0.613 0.000 0.970 529 D CA 1.072 54.878 54.000 -0.324 0.000 0.853 529 D CB -0.090 40.600 40.800 -0.183 0.000 1.007 529 D HN 0.392 nan 8.370 nan 0.000 0.469 530 I N -0.270 120.078 120.570 -0.369 0.000 2.394 530 I HA -0.148 4.022 4.170 -0.000 0.000 0.251 530 I C 2.270 178.196 176.117 -0.319 0.000 1.136 530 I CA 1.340 62.450 61.300 -0.315 0.000 1.425 530 I CB -0.709 37.258 38.000 -0.055 0.000 1.079 530 I HN -0.175 nan 8.210 nan 0.000 0.425 531 T N 1.035 115.440 114.554 -0.247 0.000 3.025 531 T HA -0.108 4.242 4.350 -0.000 0.000 0.270 531 T C 1.568 176.146 174.700 -0.204 0.000 1.126 531 T CA 1.431 63.427 62.100 -0.173 0.000 1.105 531 T CB -0.355 68.444 68.868 -0.115 0.000 0.884 531 T HN 0.515 nan 8.240 nan 0.000 0.522 532 K N -0.218 119.947 120.400 -0.392 0.000 2.404 532 K HA 0.202 4.522 4.320 -0.000 0.000 0.194 532 K C -0.241 176.292 176.600 -0.112 0.000 1.023 532 K CA 0.048 56.167 56.287 -0.279 0.000 1.094 532 K CB 0.307 32.584 32.500 -0.371 0.000 0.841 532 K HN 0.426 nan 8.250 nan 0.000 0.523 533 F N -0.432 119.511 119.950 -0.012 0.000 2.450 533 F HA 0.296 4.823 4.527 -0.000 0.000 0.332 533 F C 1.469 177.264 175.800 -0.009 0.000 1.093 533 F CA -1.237 56.756 58.000 -0.012 0.000 1.003 533 F CB 1.347 40.338 39.000 -0.015 0.000 1.151 533 F HN -0.141 nan 8.300 nan 0.000 0.474 534 A N 1.553 124.484 122.820 0.186 0.000 1.884 534 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 534 A C 1.645 179.279 177.584 0.084 0.000 1.197 534 A CA 1.746 53.840 52.037 0.094 0.000 0.637 534 A CB -0.363 18.671 19.000 0.057 0.000 0.827 534 A HN 0.725 nan 8.150 nan 0.000 0.450 535 E N -0.019 120.239 120.200 0.095 0.000 2.444 535 E HA 0.158 4.508 4.350 -0.000 0.000 0.191 535 E C 0.472 177.132 176.600 0.100 0.000 1.041 535 E CA 0.153 56.595 56.400 0.071 0.000 0.883 535 E CB -0.267 29.454 29.700 0.036 0.000 1.024 535 E HN 0.729 nan 8.360 nan 0.000 0.470 536 Q N 0.690 120.582 119.800 0.153 0.000 1.520 536 Q HA -0.251 4.089 4.340 -0.000 0.000 0.380 536 Q C 0.580 176.683 176.000 0.172 0.000 0.930 536 Q CA 1.832 57.719 55.803 0.139 0.000 0.725 536 Q CB -1.311 27.466 28.738 0.065 0.000 4.230 536 Q HN 0.373 nan 8.270 nan 0.000 0.635 537 D N 0.611 121.084 120.400 0.122 0.000 2.403 537 D HA -0.088 4.552 4.640 -0.000 0.000 0.227 537 D C 0.620 176.962 176.300 0.070 0.000 0.995 537 D CA 1.355 55.430 54.000 0.125 0.000 0.928 537 D CB -0.799 40.105 40.800 0.174 0.000 0.887 537 D HN 0.419 nan 8.370 nan 0.000 0.529 538 N N -0.548 118.182 118.700 0.050 0.000 2.314 538 N HA 0.012 4.752 4.740 -0.000 0.000 0.200 538 N C -0.352 175.159 175.510 0.001 0.000 1.135 538 N CA 0.040 53.094 53.050 0.008 0.000 0.835 538 N CB 0.417 38.901 38.487 -0.006 0.000 0.989 538 N HN -0.044 nan 8.380 nan 0.000 0.478 539 T N 1.073 115.638 114.554 0.018 0.000 2.870 539 T HA 0.104 4.454 4.350 -0.000 0.000 0.300 539 T C 0.432 175.087 174.700 -0.075 0.000 0.989 539 T CA -0.207 61.864 62.100 -0.050 0.000 1.139 539 T CB 1.327 70.120 68.868 -0.125 0.000 0.920 539 T HN -0.179 nan 8.240 nan 0.000 0.537 540 V N 5.624 125.486 119.914 -0.085 0.000 2.555 540 V HA 0.239 4.359 4.120 -0.000 0.000 0.286 540 V C 0.348 176.380 176.094 -0.103 0.000 1.044 540 V CA -0.342 61.912 62.300 -0.077 0.000 1.026 540 V CB 0.409 32.196 31.823 -0.060 0.000 0.981 540 V HN 0.640 nan 8.190 nan 0.000 0.480 541 L N 4.474 125.644 121.223 -0.088 0.000 2.309 541 L HA 0.658 4.998 4.340 -0.000 0.000 0.282 541 L C 0.938 177.769 176.870 -0.065 0.000 1.036 541 L CA -0.349 54.436 54.840 -0.093 0.000 0.806 541 L CB 1.356 43.360 42.059 -0.092 0.000 1.220 541 L HN 0.736 nan 8.230 nan 0.000 0.429 542 G N 1.030 109.793 108.800 -0.061 0.000 2.599 542 G HA2 0.276 4.236 3.960 -0.000 0.000 0.264 542 G HA3 0.276 4.236 3.960 -0.000 0.000 0.264 542 G C -0.334 174.551 174.900 -0.026 0.000 1.200 542 G CA -0.409 44.669 45.100 -0.038 0.000 0.896 542 G HN 0.757 nan 8.290 nan 0.000 0.536 543 E N -0.945 119.251 120.200 -0.007 0.000 2.384 543 E HA 0.382 4.731 4.350 -0.000 0.000 0.266 543 E C 1.243 177.860 176.600 0.029 0.000 1.012 543 E CA 0.482 56.891 56.400 0.014 0.000 0.901 543 E CB 0.367 30.081 29.700 0.024 0.000 0.967 543 E HN 1.365 nan 8.360 nan 0.000 0.435 544 G N 2.783 111.612 108.800 0.049 0.000 2.175 544 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.265 544 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.265 544 G C 0.801 175.694 174.900 -0.011 0.000 0.979 544 G CA 0.406 45.540 45.100 0.057 0.000 0.663 544 G HN 1.562 nan 8.290 nan 0.000 0.533 545 G N -1.106 107.672 108.800 -0.037 0.000 2.046 545 G HA2 0.010 3.970 3.960 -0.000 0.000 0.245 545 G HA3 0.010 3.970 3.960 -0.000 0.000 0.245 545 G C 1.121 175.990 174.900 -0.051 0.000 0.738 545 G CA 0.613 45.678 45.100 -0.060 0.000 1.089 545 G HN 1.301 nan 8.290 nan 0.000 0.355 546 V N 1.370 121.266 119.914 -0.030 0.000 3.041 546 V HA -0.081 4.039 4.120 -0.000 0.000 0.260 546 V C 2.699 178.780 176.094 -0.021 0.000 1.105 546 V CA 2.400 64.692 62.300 -0.013 0.000 1.125 546 V CB -0.110 31.715 31.823 0.004 0.000 0.730 546 V HN 0.936 nan 8.190 nan 0.000 0.479 547 T N -3.007 111.525 114.554 -0.037 0.000 3.107 547 T HA 0.201 4.551 4.350 -0.000 0.000 0.249 547 T C 0.505 175.188 174.700 -0.028 0.000 1.096 547 T CA -0.150 61.931 62.100 -0.033 0.000 1.012 547 T CB -0.067 68.774 68.868 -0.046 0.000 0.977 547 T HN 0.078 nan 8.240 nan 0.000 0.527 548 L N 3.257 124.458 121.223 -0.037 0.000 2.466 548 L HA 0.477 4.817 4.340 -0.000 0.000 0.257 548 L C 1.040 177.889 176.870 -0.035 0.000 1.189 548 L CA -0.401 54.425 54.840 -0.023 0.000 0.813 548 L CB 1.040 43.074 42.059 -0.042 0.000 1.118 548 L HN 0.446 nan 8.230 nan 0.000 0.471 549 S N -0.204 115.474 115.700 -0.037 0.000 2.608 549 S HA 0.297 4.767 4.470 -0.000 0.000 0.261 549 S C 1.273 175.781 174.600 -0.154 0.000 1.314 549 S CA -0.162 58.000 58.200 -0.063 0.000 0.992 549 S CB 0.677 63.846 63.200 -0.051 0.000 0.935 549 S HN 0.771 nan 8.310 nan 0.000 0.564 550 G N 0.522 109.200 108.800 -0.203 0.000 2.440 550 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.218 550 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.218 550 G C 1.317 175.680 174.900 -0.895 0.000 1.154 550 G CA 0.632 45.437 45.100 -0.492 0.000 0.767 550 G HN 0.992 nan 8.290 nan 0.000 0.552 551 G N 0.010 108.406 108.800 -0.673 0.000 2.402 551 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.216 551 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.216 551 G C 1.775 176.494 174.900 -0.302 0.000 1.162 551 G CA 0.998 45.795 45.100 -0.505 0.000 0.777 551 G HN 0.502 nan 8.290 nan 0.000 0.539 552 Q N -0.217 119.458 119.800 -0.208 0.000 2.096 552 Q HA -0.063 4.277 4.340 -0.000 0.000 0.204 552 Q C 2.796 178.692 176.000 -0.174 0.000 0.982 552 Q CA 1.178 56.901 55.803 -0.134 0.000 0.850 552 Q CB -0.133 28.574 28.738 -0.052 0.000 0.901 552 Q HN 0.369 nan 8.270 nan 0.000 0.422 553 R N -0.168 120.190 120.500 -0.237 0.000 2.073 553 R HA -0.052 4.288 4.340 -0.000 0.000 0.229 553 R C 2.321 178.446 176.300 -0.293 0.000 1.120 553 R CA 0.947 56.897 56.100 -0.251 0.000 0.967 553 R CB -0.320 29.822 30.300 -0.263 0.000 0.862 553 R HN 0.215 nan 8.270 nan 0.000 0.436 554 A N 1.423 124.043 122.820 -0.334 0.000 1.892 554 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 554 A C 2.108 179.567 177.584 -0.208 0.000 1.188 554 A CA 1.445 53.321 52.037 -0.269 0.000 0.631 554 A CB -0.461 18.392 19.000 -0.244 0.000 0.822 554 A HN 0.245 nan 8.150 nan 0.000 0.447 555 R N -0.793 119.607 120.500 -0.166 0.000 2.081 555 R HA -0.053 4.287 4.340 -0.000 0.000 0.235 555 R C 2.028 178.247 176.300 -0.134 0.000 1.131 555 R CA 1.574 57.608 56.100 -0.109 0.000 0.960 555 R CB -0.482 29.776 30.300 -0.070 0.000 0.856 555 R HN 0.594 nan 8.270 nan 0.000 0.436 556 I N 0.307 120.781 120.570 -0.159 0.000 2.315 556 I HA -0.257 3.913 4.170 -0.000 0.000 0.248 556 I C 2.606 178.587 176.117 -0.226 0.000 1.117 556 I CA 1.380 62.583 61.300 -0.162 0.000 1.404 556 I CB -0.225 37.679 38.000 -0.159 0.000 1.071 556 I HN 0.201 nan 8.210 nan 0.000 0.419 557 S N 0.671 116.191 115.700 -0.300 0.000 2.461 557 S HA -0.050 4.420 4.470 -0.000 0.000 0.228 557 S C 2.043 176.469 174.600 -0.290 0.000 1.005 557 S CA 0.366 58.322 58.200 -0.407 0.000 0.942 557 S CB -0.159 62.710 63.200 -0.551 0.000 0.776 557 S HN 0.427 nan 8.310 nan 0.000 0.514 558 L N 1.086 122.182 121.223 -0.212 0.000 2.027 558 L HA 0.033 4.373 4.340 -0.000 0.000 0.206 558 L C 2.922 179.739 176.870 -0.090 0.000 1.074 558 L CA 1.598 56.349 54.840 -0.148 0.000 0.745 558 L CB -1.157 40.823 42.059 -0.130 0.000 0.898 558 L HN 0.502 nan 8.230 nan 0.000 0.433 559 A N 0.110 122.878 122.820 -0.086 0.000 1.917 559 A HA -0.300 4.020 4.320 -0.000 0.000 0.219 559 A C 2.392 179.997 177.584 0.035 0.000 1.182 559 A CA 2.021 54.036 52.037 -0.037 0.000 0.633 559 A CB -0.704 18.254 19.000 -0.069 0.000 0.819 559 A HN 0.499 nan 8.150 nan 0.000 0.448 560 R N -0.400 120.089 120.500 -0.019 0.000 2.082 560 R HA -0.137 4.203 4.340 -0.000 0.000 0.234 560 R C 2.355 178.729 176.300 0.123 0.000 1.136 560 R CA 1.687 57.812 56.100 0.042 0.000 0.935 560 R CB -0.553 29.675 30.300 -0.119 0.000 0.842 560 R HN 0.420 nan 8.270 nan 0.000 0.430 561 A N 0.182 123.031 122.820 0.048 0.000 1.986 561 A HA -0.129 4.191 4.320 -0.000 0.000 0.220 561 A C 2.221 179.951 177.584 0.243 0.000 1.171 561 A CA 1.827 53.948 52.037 0.140 0.000 0.640 561 A CB -0.384 18.662 19.000 0.077 0.000 0.811 561 A HN 0.294 nan 8.150 nan 0.000 0.451 562 V N -2.111 117.885 119.914 0.137 0.000 2.725 562 V HA -0.135 3.985 4.120 -0.000 0.000 0.247 562 V C 2.200 178.358 176.094 0.107 0.000 1.058 562 V CA 1.441 63.764 62.300 0.038 0.000 1.080 562 V CB -0.813 30.963 31.823 -0.078 0.000 0.713 562 V HN 0.714 nan 8.190 nan 0.000 0.465 563 Y N 1.774 122.115 120.300 0.067 0.000 2.242 563 Y HA -0.028 4.522 4.550 -0.000 0.000 0.291 563 Y C 1.544 177.528 175.900 0.139 0.000 1.137 563 Y CA 1.065 59.222 58.100 0.095 0.000 1.181 563 Y CB -0.038 38.498 38.460 0.127 0.000 0.989 563 Y HN 0.081 nan 8.280 nan 0.000 0.527 564 K N 2.180 122.689 120.400 0.182 0.000 2.511 564 K HA -0.137 4.183 4.320 -0.000 0.000 0.280 564 K C -0.889 175.781 176.600 0.115 0.000 1.008 564 K CA 0.416 56.778 56.287 0.125 0.000 1.050 564 K CB 0.033 32.659 32.500 0.211 0.000 0.889 564 K HN 0.176 nan 8.250 nan 0.000 0.484 565 D N 3.092 123.505 120.400 0.021 0.000 2.393 565 D HA 0.300 4.940 4.640 -0.000 0.000 0.232 565 D C -1.023 175.302 176.300 0.042 0.000 1.192 565 D CA -0.021 54.015 54.000 0.060 0.000 0.882 565 D CB 0.690 41.485 40.800 -0.009 0.000 1.038 565 D HN 0.552 nan 8.370 nan 0.000 0.499 566 A N 3.108 125.936 122.820 0.015 0.000 2.437 566 A HA 0.417 4.737 4.320 -0.000 0.000 0.288 566 A C 0.579 178.059 177.584 -0.174 0.000 1.201 566 A CA -0.628 51.292 52.037 -0.194 0.000 0.795 566 A CB 1.183 19.898 19.000 -0.475 0.000 1.359 566 A HN 0.492 nan 8.150 nan 0.000 0.435 567 D N -1.031 119.277 120.400 -0.153 0.000 2.333 567 D HA 0.135 4.775 4.640 -0.000 0.000 0.208 567 D C -0.555 175.684 176.300 -0.102 0.000 0.984 567 D CA 1.011 54.968 54.000 -0.072 0.000 0.873 567 D CB 0.556 41.347 40.800 -0.016 0.000 0.935 567 D HN 0.193 nan 8.370 nan 0.000 0.521 568 L N 0.495 121.550 121.223 -0.281 0.000 2.516 568 L HA 0.272 4.612 4.340 -0.000 0.000 0.267 568 L C -2.039 174.618 176.870 -0.356 0.000 0.957 568 L CA -0.769 53.963 54.840 -0.180 0.000 0.860 568 L CB 1.529 43.510 42.059 -0.131 0.000 1.265 568 L HN -0.236 nan 8.230 nan 0.000 0.403 569 Y N 5.550 125.874 120.300 0.041 0.000 2.335 569 Y HA 0.599 5.149 4.550 -0.000 0.000 0.339 569 Y C -0.301 175.647 175.900 0.081 0.000 0.987 569 Y CA -0.545 57.593 58.100 0.062 0.000 1.140 569 Y CB 1.427 39.915 38.460 0.046 0.000 1.173 569 Y HN 0.384 nan 8.280 nan 0.000 0.486 570 L N 5.621 126.985 121.223 0.234 0.000 2.276 570 L HA 0.375 4.715 4.340 -0.000 0.000 0.286 570 L C -1.174 175.852 176.870 0.260 0.000 1.024 570 L CA -0.789 54.210 54.840 0.265 0.000 0.826 570 L CB 0.900 43.162 42.059 0.339 0.000 1.211 570 L HN 0.424 nan 8.230 nan 0.000 0.422 571 L N 3.492 124.824 121.223 0.180 0.000 2.337 571 L HA 0.310 4.650 4.340 -0.000 0.000 0.269 571 L C -0.069 176.843 176.870 0.070 0.000 1.018 571 L CA -0.224 54.657 54.840 0.068 0.000 0.876 571 L CB 0.868 42.953 42.059 0.042 0.000 1.236 571 L HN 0.402 nan 8.230 nan 0.000 0.436 572 D N 2.332 122.768 120.400 0.060 0.000 2.435 572 D HA 0.132 4.772 4.640 -0.000 0.000 0.230 572 D C 0.181 176.498 176.300 0.029 0.000 1.215 572 D CA 0.269 54.334 54.000 0.109 0.000 0.947 572 D CB 0.438 41.369 40.800 0.219 0.000 1.048 572 D HN 0.517 nan 8.370 nan 0.000 0.512 573 S N 3.511 119.228 115.700 0.029 0.000 3.550 573 S HA -0.137 4.333 4.470 -0.000 0.000 0.372 573 S C -1.417 173.131 174.600 -0.087 0.000 0.966 573 S CA 0.237 58.437 58.200 0.001 0.000 1.229 573 S CB -0.931 62.285 63.200 0.028 0.000 0.917 573 S HN 0.582 nan 8.310 nan 0.000 0.496 574 P HA 0.035 nan 4.420 nan 0.000 0.225 574 P C 0.227 177.377 177.300 -0.249 0.000 1.156 574 P CA 0.760 63.649 63.100 -0.352 0.000 0.787 574 P CB -0.102 31.162 31.700 -0.727 0.000 0.802 575 F N 0.826 120.848 119.950 0.120 0.000 2.467 575 F HA 0.524 5.050 4.527 -0.000 0.000 0.349 575 F C 1.506 177.299 175.800 -0.013 0.000 1.182 575 F CA -0.624 57.444 58.000 0.115 0.000 1.279 575 F CB 0.164 39.283 39.000 0.198 0.000 1.626 575 F HN -0.086 nan 8.300 nan 0.000 0.596 576 G N 0.167 108.945 108.800 -0.037 0.000 4.165 576 G HA2 0.187 4.147 3.960 -0.000 0.000 0.287 576 G HA3 0.187 4.147 3.960 -0.000 0.000 0.287 576 G C -0.381 174.150 174.900 -0.615 0.000 1.019 576 G CA 0.082 44.975 45.100 -0.344 0.000 0.806 576 G HN 0.259 nan 8.290 nan 0.000 0.447 577 Y N -0.785 119.531 120.300 0.025 0.000 2.699 577 Y HA 0.515 5.064 4.550 -0.000 0.000 0.326 577 Y C 1.533 177.417 175.900 -0.026 0.000 1.141 577 Y CA -0.919 57.182 58.100 0.002 0.000 1.246 577 Y CB 1.068 39.534 38.460 0.009 0.000 1.426 577 Y HN -0.157 nan 8.280 nan 0.000 0.559 578 L N 0.260 121.567 121.223 0.141 0.000 2.240 578 L HA -0.046 4.294 4.340 -0.000 0.000 0.211 578 L C 0.288 177.144 176.870 -0.023 0.000 1.106 578 L CA 0.706 55.561 54.840 0.025 0.000 0.793 578 L CB -0.303 41.773 42.059 0.028 0.000 0.927 578 L HN 0.625 nan 8.230 nan 0.000 0.446 579 D N 0.316 120.735 120.400 0.031 0.000 2.608 579 D HA -0.041 4.599 4.640 -0.000 0.000 0.224 579 D C 1.175 177.446 176.300 -0.048 0.000 1.123 579 D CA 0.003 54.004 54.000 0.002 0.000 1.030 579 D CB 0.853 41.681 40.800 0.047 0.000 1.093 579 D HN -0.053 nan 8.370 nan 0.000 0.497 580 V N 1.156 120.924 119.914 -0.243 0.000 2.667 580 V HA -0.139 3.981 4.120 -0.000 0.000 0.252 580 V C 1.471 177.405 176.094 -0.267 0.000 1.065 580 V CA 1.149 63.266 62.300 -0.304 0.000 1.083 580 V CB -0.583 30.976 31.823 -0.441 0.000 0.692 580 V HN 0.357 nan 8.190 nan 0.000 0.468 581 F N 0.383 120.335 119.950 0.005 0.000 2.146 581 F HA -0.126 4.401 4.527 -0.000 0.000 0.298 581 F C 2.558 178.357 175.800 -0.001 0.000 1.096 581 F CA 1.671 59.667 58.000 -0.005 0.000 1.275 581 F CB -1.025 37.971 39.000 -0.006 0.000 1.008 581 F HN 0.091 nan 8.300 nan 0.000 0.480 582 T N -0.288 114.363 114.554 0.162 0.000 2.720 582 T HA -0.202 4.148 4.350 -0.000 0.000 0.268 582 T C 1.662 176.409 174.700 0.080 0.000 1.037 582 T CA 1.617 63.778 62.100 0.102 0.000 1.144 582 T CB -0.360 68.559 68.868 0.085 0.000 0.864 582 T HN 0.342 nan 8.240 nan 0.000 0.444 583 E N 0.718 120.960 120.200 0.070 0.000 2.150 583 E HA -0.130 4.220 4.350 -0.000 0.000 0.193 583 E C 2.297 178.815 176.600 -0.138 0.000 0.985 583 E CA 0.852 57.269 56.400 0.028 0.000 0.814 583 E CB -0.079 29.673 29.700 0.087 0.000 0.752 583 E HN 0.613 nan 8.360 nan 0.000 0.466 584 E N 0.812 120.990 120.200 -0.037 0.000 2.072 584 E HA -0.203 4.147 4.350 -0.000 0.000 0.191 584 E C 2.127 178.743 176.600 0.027 0.000 0.985 584 E CA 0.946 57.350 56.400 0.007 0.000 0.801 584 E CB 0.025 29.766 29.700 0.069 0.000 0.750 584 E HN 0.270 nan 8.360 nan 0.000 0.452 585 Q N 0.170 119.990 119.800 0.032 0.000 2.079 585 Q HA -0.122 4.218 4.340 -0.000 0.000 0.200 585 Q C 2.341 178.336 176.000 -0.007 0.000 0.974 585 Q CA 1.195 57.007 55.803 0.015 0.000 0.840 585 Q CB 0.023 28.772 28.738 0.019 0.000 0.898 585 Q HN 0.132 nan 8.270 nan 0.000 0.430 586 V N 0.593 120.513 119.914 0.010 0.000 2.343 586 V HA -0.245 3.875 4.120 -0.000 0.000 0.247 586 V C 1.875 177.973 176.094 0.008 0.000 1.051 586 V CA 1.808 64.143 62.300 0.060 0.000 1.036 586 V CB -0.557 31.414 31.823 0.247 0.000 0.654 586 V HN 0.350 nan 8.190 nan 0.000 0.451 587 F N 1.008 120.758 119.950 -0.333 0.000 2.134 587 F HA -0.180 4.347 4.527 -0.000 0.000 0.299 587 F C 2.516 178.209 175.800 -0.178 0.000 1.097 587 F CA 2.272 60.027 58.000 -0.409 0.000 1.264 587 F CB -0.073 38.499 39.000 -0.713 0.000 1.001 587 F HN 0.206 nan 8.300 nan 0.000 0.479 588 E N -0.145 119.923 120.200 -0.221 0.000 2.028 588 E HA -0.173 4.177 4.350 -0.000 0.000 0.191 588 E C 2.141 178.605 176.600 -0.226 0.000 0.988 588 E CA 1.650 57.898 56.400 -0.254 0.000 0.799 588 E CB -0.192 29.460 29.700 -0.080 0.000 0.755 588 E HN 0.439 nan 8.360 nan 0.000 0.447 589 S N 0.029 115.645 115.700 -0.139 0.000 2.377 589 S HA -0.118 4.352 4.470 -0.000 0.000 0.223 589 S C 2.096 176.616 174.600 -0.132 0.000 1.030 589 S CA 0.815 58.944 58.200 -0.119 0.000 0.970 589 S CB -0.271 62.881 63.200 -0.080 0.000 0.830 589 S HN 0.477 nan 8.310 nan 0.000 0.473 590 C N 1.224 120.454 119.300 -0.116 0.000 2.576 590 C HA 0.135 4.595 4.460 -0.000 0.000 0.281 590 C C 2.599 177.496 174.990 -0.155 0.000 1.292 590 C CA 0.421 59.377 59.018 -0.102 0.000 1.697 590 C CB -1.072 26.650 27.740 -0.029 0.000 2.109 590 C HN 0.370 nan 8.230 nan 0.000 0.497 591 V N 0.355 120.149 119.914 -0.200 0.000 2.407 591 V HA -0.128 3.992 4.120 -0.000 0.000 0.245 591 V C 2.584 178.467 176.094 -0.353 0.000 1.041 591 V CA 2.194 64.350 62.300 -0.240 0.000 1.040 591 V CB -0.839 30.888 31.823 -0.160 0.000 0.671 591 V HN 0.744 nan 8.190 nan 0.000 0.455 592 C N -0.241 118.737 119.300 -0.537 0.000 2.500 592 C HA -0.022 4.438 4.460 -0.000 0.000 0.279 592 C C 2.674 177.530 174.990 -0.223 0.000 1.288 592 C CA 0.601 59.379 59.018 -0.400 0.000 1.710 592 C CB -0.688 26.769 27.740 -0.473 0.000 2.052 592 C HN 0.530 nan 8.230 nan 0.000 0.488 593 K N 0.428 120.709 120.400 -0.198 0.000 2.102 593 K HA 0.058 4.378 4.320 -0.000 0.000 0.208 593 K C 1.905 178.437 176.600 -0.114 0.000 1.027 593 K CA 0.464 56.673 56.287 -0.130 0.000 0.958 593 K CB -0.812 31.621 32.500 -0.112 0.000 0.819 593 K HN 0.166 nan 8.250 nan 0.000 0.453 594 L N 1.467 122.617 121.223 -0.121 0.000 2.081 594 L HA -0.105 4.235 4.340 -0.000 0.000 0.212 594 L C 1.753 178.549 176.870 -0.123 0.000 1.080 594 L CA 1.789 56.562 54.840 -0.112 0.000 0.754 594 L CB -0.200 41.787 42.059 -0.120 0.000 0.893 594 L HN 0.207 nan 8.230 nan 0.000 0.433 595 M N -1.679 117.832 119.600 -0.149 0.000 2.475 595 M HA 0.233 4.713 4.480 -0.000 0.000 0.283 595 M C 1.775 178.011 176.300 -0.106 0.000 1.165 595 M CA 0.379 55.581 55.300 -0.164 0.000 0.976 595 M CB 0.093 32.552 32.600 -0.235 0.000 1.428 595 M HN 0.257 nan 8.290 nan 0.000 0.495 596 A N 1.479 124.247 122.820 -0.086 0.000 1.958 596 A HA -0.186 4.134 4.320 -0.000 0.000 0.221 596 A C 1.755 179.325 177.584 -0.023 0.000 1.178 596 A CA 1.885 53.888 52.037 -0.057 0.000 0.642 596 A CB -0.426 18.542 19.000 -0.052 0.000 0.816 596 A HN 0.524 nan 8.150 nan 0.000 0.453 597 N N -0.538 118.153 118.700 -0.014 0.000 2.236 597 N HA 0.059 4.799 4.740 -0.000 0.000 0.196 597 N C -0.419 175.115 175.510 0.040 0.000 1.114 597 N CA 0.292 53.350 53.050 0.013 0.000 0.859 597 N CB 0.330 38.825 38.487 0.014 0.000 0.982 597 N HN 0.248 nan 8.380 nan 0.000 0.493 598 K N 1.535 121.958 120.400 0.039 0.000 2.248 598 K HA 0.217 4.537 4.320 -0.000 0.000 0.281 598 K C -0.070 176.616 176.600 0.144 0.000 1.054 598 K CA -0.137 56.228 56.287 0.130 0.000 0.903 598 K CB 0.635 33.220 32.500 0.143 0.000 1.077 598 K HN -0.068 nan 8.250 nan 0.000 0.474 599 T N 5.023 119.667 114.554 0.149 0.000 2.849 599 T HA -0.038 4.312 4.350 -0.000 0.000 0.289 599 T C 0.598 175.411 174.700 0.188 0.000 1.010 599 T CA 0.427 62.607 62.100 0.132 0.000 1.161 599 T CB -0.106 68.820 68.868 0.097 0.000 0.989 599 T HN 0.514 nan 8.240 nan 0.000 0.523 600 R N 2.502 123.092 120.500 0.151 0.000 2.626 600 R HA 0.579 4.919 4.340 -0.000 0.000 0.274 600 R C -1.750 174.637 176.300 0.145 0.000 1.031 600 R CA -0.947 55.258 56.100 0.176 0.000 0.898 600 R CB 1.368 31.764 30.300 0.160 0.000 1.222 600 R HN 0.489 nan 8.270 nan 0.000 0.455 601 I N 3.740 124.400 120.570 0.151 0.000 2.382 601 I HA 0.266 4.436 4.170 -0.000 0.000 0.286 601 I C -0.930 175.282 176.117 0.158 0.000 1.002 601 I CA -1.170 60.214 61.300 0.141 0.000 1.135 601 I CB 1.869 39.935 38.000 0.109 0.000 1.288 601 I HN 0.480 nan 8.210 nan 0.000 0.448 602 L N 8.761 130.087 121.223 0.172 0.000 2.298 602 L HA 0.497 4.837 4.340 -0.000 0.000 0.284 602 L C -0.579 176.402 176.870 0.184 0.000 1.013 602 L CA -0.344 54.605 54.840 0.180 0.000 0.824 602 L CB 1.485 43.680 42.059 0.227 0.000 1.221 602 L HN 0.252 nan 8.230 nan 0.000 0.418 603 V N 4.704 124.715 119.914 0.162 0.000 2.498 603 V HA 0.663 4.783 4.120 -0.000 0.000 0.279 603 V C 0.442 176.642 176.094 0.176 0.000 1.048 603 V CA 0.045 62.442 62.300 0.162 0.000 0.967 603 V CB 1.102 33.011 31.823 0.145 0.000 0.988 603 V HN 0.933 nan 8.190 nan 0.000 0.473 604 T N 1.949 116.617 114.554 0.191 0.000 2.769 604 T HA 0.421 4.771 4.350 -0.000 0.000 0.306 604 T C 0.071 174.866 174.700 0.159 0.000 1.400 604 T CA 0.194 62.425 62.100 0.219 0.000 1.007 604 T CB 1.920 71.010 68.868 0.370 0.000 1.392 604 T HN 0.801 nan 8.240 nan 0.000 0.500 605 S N 0.463 116.231 115.700 0.114 0.000 2.937 605 S HA 0.407 4.877 4.470 -0.000 0.000 0.252 605 S C -0.215 174.440 174.600 0.091 0.000 1.022 605 S CA -0.634 57.637 58.200 0.117 0.000 1.079 605 S CB -0.158 63.101 63.200 0.099 0.000 1.035 605 S HN 0.610 nan 8.310 nan 0.000 0.594 606 K N 1.179 121.512 120.400 -0.113 0.000 2.183 606 K HA 0.441 4.761 4.320 -0.000 0.000 0.274 606 K C 0.537 176.981 176.600 -0.260 0.000 1.009 606 K CA -0.810 55.298 56.287 -0.298 0.000 0.888 606 K CB 0.953 32.970 32.500 -0.805 0.000 1.078 606 K HN 0.038 nan 8.250 nan 0.000 0.459 607 M N 1.327 120.851 119.600 -0.127 0.000 2.254 607 M HA -0.109 4.371 4.480 -0.000 0.000 0.265 607 M C 1.802 177.992 176.300 -0.182 0.000 1.066 607 M CA 1.475 56.701 55.300 -0.123 0.000 1.123 607 M CB -0.747 31.765 32.600 -0.145 0.000 1.388 607 M HN 0.672 nan 8.290 nan 0.000 0.425 608 E N 0.516 120.571 120.200 -0.242 0.000 2.147 608 E HA -0.217 4.133 4.350 -0.000 0.000 0.199 608 E C 1.671 178.153 176.600 -0.196 0.000 1.005 608 E CA 1.873 58.136 56.400 -0.228 0.000 0.810 608 E CB -0.328 29.247 29.700 -0.210 0.000 0.736 608 E HN 0.678 nan 8.360 nan 0.000 0.460 609 H N -1.496 117.330 119.070 -0.406 0.000 2.495 609 H HA -0.014 4.542 4.556 -0.000 0.000 0.287 609 H C 1.607 176.884 175.328 -0.086 0.000 1.033 609 H CA 0.447 56.242 56.048 -0.423 0.000 1.307 609 H CB 0.256 29.730 29.762 -0.481 0.000 1.401 609 H HN 0.120 nan 8.280 nan 0.000 0.555 610 L N 0.654 121.891 121.223 0.023 0.000 2.179 610 L HA -0.081 4.259 4.340 -0.000 0.000 0.208 610 L C 2.567 179.348 176.870 -0.147 0.000 1.096 610 L CA 1.287 56.171 54.840 0.074 0.000 0.779 610 L CB -0.320 41.849 42.059 0.184 0.000 0.922 610 L HN 0.218 nan 8.230 nan 0.000 0.443 611 R N -0.542 119.640 120.500 -0.531 0.000 2.119 611 R HA -0.060 4.280 4.340 -0.000 0.000 0.222 611 R C 1.542 177.629 176.300 -0.357 0.000 1.088 611 R CA 0.892 56.365 56.100 -1.044 0.000 0.984 611 R CB 0.036 29.666 30.300 -1.117 0.000 0.884 611 R HN 0.104 nan 8.270 nan 0.000 0.447 612 K N 0.625 120.978 120.400 -0.078 0.000 2.444 612 K HA 0.197 4.517 4.320 -0.000 0.000 0.193 612 K C 0.384 177.051 176.600 0.111 0.000 1.024 612 K CA 0.418 56.748 56.287 0.072 0.000 1.077 612 K CB 0.827 33.479 32.500 0.253 0.000 0.833 612 K HN 0.242 nan 8.250 nan 0.000 0.517 613 A N 1.380 124.269 122.820 0.116 0.000 2.287 613 A HA 0.129 4.449 4.320 -0.000 0.000 0.273 613 A C 0.649 178.307 177.584 0.123 0.000 1.091 613 A CA -0.302 51.825 52.037 0.150 0.000 0.817 613 A CB 0.448 19.558 19.000 0.184 0.000 1.069 613 A HN 0.057 nan 8.150 nan 0.000 0.492 614 D N -0.136 120.332 120.400 0.115 0.000 2.183 614 D HA 0.060 4.700 4.640 -0.000 0.000 0.205 614 D C 0.104 176.459 176.300 0.093 0.000 0.962 614 D CA 1.165 55.221 54.000 0.094 0.000 0.849 614 D CB 0.258 41.104 40.800 0.078 0.000 0.978 614 D HN 0.373 nan 8.370 nan 0.000 0.488 615 K N 0.233 120.702 120.400 0.115 0.000 2.509 615 K HA 0.578 4.898 4.320 -0.000 0.000 0.266 615 K C -0.694 176.014 176.600 0.180 0.000 0.987 615 K CA -0.640 55.700 56.287 0.088 0.000 0.868 615 K CB 2.883 35.432 32.500 0.082 0.000 1.421 615 K HN -0.128 nan 8.250 nan 0.000 0.444 616 I N 1.910 122.596 120.570 0.193 0.000 2.534 616 I HA 0.319 4.489 4.170 -0.000 0.000 0.288 616 I C -0.895 175.443 176.117 0.369 0.000 1.077 616 I CA -0.812 60.678 61.300 0.317 0.000 1.051 616 I CB 2.029 40.294 38.000 0.442 0.000 1.234 616 I HN 0.201 nan 8.210 nan 0.000 0.425 617 L N 7.492 128.922 121.223 0.345 0.000 2.333 617 L HA 0.644 4.984 4.340 -0.000 0.000 0.280 617 L C -1.110 175.922 176.870 0.270 0.000 1.004 617 L CA -0.589 54.439 54.840 0.312 0.000 0.820 617 L CB 1.774 43.957 42.059 0.207 0.000 1.247 617 L HN 0.573 nan 8.230 nan 0.000 0.416 618 I N 5.255 125.998 120.570 0.288 0.000 2.406 618 I HA 0.320 4.490 4.170 -0.000 0.000 0.290 618 I C -0.861 175.385 176.117 0.214 0.000 0.999 618 I CA -0.749 60.677 61.300 0.211 0.000 1.124 618 I CB 2.031 40.111 38.000 0.133 0.000 1.289 618 I HN 0.352 nan 8.210 nan 0.000 0.441 619 L N 5.880 127.208 121.223 0.175 0.000 2.331 619 L HA 0.546 4.886 4.340 -0.000 0.000 0.275 619 L C -0.700 176.315 176.870 0.242 0.000 1.022 619 L CA -0.591 54.359 54.840 0.183 0.000 0.812 619 L CB 1.146 43.288 42.059 0.138 0.000 1.257 619 L HN 0.479 nan 8.230 nan 0.000 0.435 620 H N 2.230 121.370 119.070 0.116 0.000 3.149 620 H HA 0.324 4.880 4.556 -0.000 0.000 0.334 620 H C -0.602 174.791 175.328 0.110 0.000 1.000 620 H CA -0.564 55.546 56.048 0.103 0.000 1.415 620 H CB 0.799 30.624 29.762 0.105 0.000 1.819 620 H HN 0.502 nan 8.280 nan 0.000 0.486 621 Q N 3.522 123.188 119.800 -0.224 0.000 2.463 621 Q HA -0.154 4.186 4.340 -0.000 0.000 0.299 621 Q C 1.012 176.997 176.000 -0.024 0.000 1.353 621 Q CA 1.848 57.542 55.803 -0.182 0.000 0.828 621 Q CB -1.535 26.990 28.738 -0.356 0.000 1.157 621 Q HN 1.367 nan 8.270 nan 0.000 0.436 622 G N -1.955 106.866 108.800 0.034 0.000 2.179 622 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.260 622 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.260 622 G C 0.219 175.140 174.900 0.034 0.000 0.977 622 G CA 0.237 45.365 45.100 0.047 0.000 0.641 622 G HN 0.658 nan 8.290 nan 0.000 0.533 623 S N -1.205 114.530 115.700 0.059 0.000 2.634 623 S HA 0.718 5.188 4.470 -0.000 0.000 0.296 623 S C 0.086 174.755 174.600 0.114 0.000 1.104 623 S CA 0.374 58.616 58.200 0.070 0.000 0.920 623 S CB 1.822 65.076 63.200 0.090 0.000 1.111 623 S HN 0.861 nan 8.310 nan 0.000 0.493 624 S N 1.660 117.413 115.700 0.088 0.000 2.411 624 S HA 0.206 4.676 4.470 -0.000 0.000 0.304 624 S C 0.625 175.323 174.600 0.164 0.000 1.098 624 S CA -0.428 57.836 58.200 0.105 0.000 1.068 624 S CB -0.399 62.816 63.200 0.026 0.000 1.032 624 S HN 0.728 nan 8.310 nan 0.000 0.511 625 Y N 5.603 125.966 120.300 0.106 0.000 2.207 625 Y HA 0.091 4.641 4.550 -0.000 0.000 0.287 625 Y C 0.143 176.137 175.900 0.156 0.000 1.156 625 Y CA 1.472 59.639 58.100 0.110 0.000 1.182 625 Y CB 0.188 38.687 38.460 0.065 0.000 0.979 625 Y HN 0.712 nan 8.280 nan 0.000 0.521 626 F N -0.440 119.571 119.950 0.102 0.000 2.672 626 F HA 0.395 4.922 4.527 -0.000 0.000 0.311 626 F C -2.286 173.610 175.800 0.159 0.000 1.113 626 F CA -1.426 56.592 58.000 0.030 0.000 0.996 626 F CB 0.971 39.972 39.000 0.003 0.000 1.286 626 F HN -0.188 nan 8.300 nan 0.000 0.441 627 Y N 4.788 124.341 120.300 -1.245 0.000 2.399 627 Y HA 0.744 5.294 4.550 -0.000 0.000 0.327 627 Y C -0.594 174.665 175.900 -1.068 0.000 1.111 627 Y CA -0.224 57.356 58.100 -0.866 0.000 1.047 627 Y CB 1.811 40.050 38.460 -0.367 0.000 1.259 627 Y HN 1.168 nan 8.280 nan 0.000 0.434 628 G N 2.216 110.169 108.800 -1.411 0.000 2.350 628 G HA2 0.387 4.347 3.960 -0.000 0.000 0.276 628 G HA3 0.387 4.347 3.960 -0.000 0.000 0.276 628 G C -1.024 173.756 174.900 -0.199 0.000 1.313 628 G CA -0.302 44.300 45.100 -0.829 0.000 0.903 628 G HN 0.998 nan 8.290 nan 0.000 0.490 629 T N -1.992 112.598 114.554 0.059 0.000 2.923 629 T HA 0.564 4.914 4.350 -0.000 0.000 0.281 629 T C 1.111 175.990 174.700 0.299 0.000 0.995 629 T CA 0.226 62.419 62.100 0.156 0.000 0.985 629 T CB 1.605 70.531 68.868 0.098 0.000 1.114 629 T HN 1.010 nan 8.240 nan 0.000 0.548 630 F N 0.840 120.860 119.950 0.118 0.000 2.134 630 F HA -0.028 4.499 4.527 -0.000 0.000 0.299 630 F C 2.747 178.574 175.800 0.045 0.000 1.097 630 F CA 1.921 59.969 58.000 0.081 0.000 1.264 630 F CB -0.852 38.186 39.000 0.063 0.000 1.001 630 F HN 0.649 nan 8.300 nan 0.000 0.479 631 S N 0.119 115.854 115.700 0.059 0.000 2.359 631 S HA -0.262 4.208 4.470 -0.000 0.000 0.222 631 S C 1.976 176.535 174.600 -0.069 0.000 1.038 631 S CA 1.882 60.056 58.200 -0.044 0.000 1.051 631 S CB -0.493 62.733 63.200 0.044 0.000 0.944 631 S HN 0.610 nan 8.310 nan 0.000 0.433 632 E N 0.563 120.788 120.200 0.041 0.000 2.160 632 E HA -0.189 4.161 4.350 -0.000 0.000 0.195 632 E C 2.085 178.726 176.600 0.068 0.000 0.991 632 E CA 1.145 57.605 56.400 0.100 0.000 0.810 632 E CB -0.357 29.447 29.700 0.173 0.000 0.742 632 E HN 0.398 nan 8.360 nan 0.000 0.466 633 L N 1.766 122.913 121.223 -0.127 0.000 2.012 633 L HA -0.265 4.075 4.340 -0.000 0.000 0.210 633 L C 2.188 178.771 176.870 -0.478 0.000 1.073 633 L CA 1.956 56.339 54.840 -0.762 0.000 0.748 633 L CB -0.403 41.154 42.059 -0.837 0.000 0.891 633 L HN 0.097 nan 8.230 nan 0.000 0.431 634 Q N -1.294 118.240 119.800 -0.442 0.000 2.297 634 Q HA -0.086 4.254 4.340 -0.000 0.000 0.204 634 Q C 2.112 177.988 176.000 -0.206 0.000 0.962 634 Q CA 1.353 56.952 55.803 -0.340 0.000 0.879 634 Q CB -0.401 28.108 28.738 -0.381 0.000 0.947 634 Q HN 0.719 nan 8.270 nan 0.000 0.462 635 S N 0.331 115.936 115.700 -0.159 0.000 2.458 635 S HA 0.076 4.546 4.470 -0.000 0.000 0.223 635 S C 1.691 176.246 174.600 -0.075 0.000 1.019 635 S CA 0.153 58.295 58.200 -0.096 0.000 0.937 635 S CB 0.011 63.174 63.200 -0.062 0.000 0.788 635 S HN 0.337 nan 8.310 nan 0.000 0.511 636 L N -0.085 121.097 121.223 -0.070 0.000 2.731 636 L HA 0.458 4.798 4.340 -0.000 0.000 0.240 636 L C 0.611 177.439 176.870 -0.071 0.000 1.120 636 L CA -0.151 54.670 54.840 -0.032 0.000 0.913 636 L CB 0.293 42.393 42.059 0.069 0.000 1.213 636 L HN 0.077 nan 8.230 nan 0.000 0.515 637 R N 0.397 120.817 120.500 -0.134 0.000 2.638 637 R HA 0.218 4.558 4.340 -0.000 0.000 0.261 637 R C -2.178 174.066 176.300 -0.092 0.000 1.515 637 R CA -0.919 55.118 56.100 -0.104 0.000 1.623 637 R CB 0.592 30.814 30.300 -0.130 0.000 1.347 637 R HN -0.071 nan 8.270 nan 0.000 0.705 638 P HA 0.010 nan 4.420 nan 0.000 0.231 638 P C 0.277 177.444 177.300 -0.222 0.000 1.168 638 P CA 0.654 63.658 63.100 -0.160 0.000 0.779 638 P CB 0.585 32.201 31.700 -0.140 0.000 0.844 639 D N -0.529 119.659 120.400 -0.352 0.000 2.110 639 D HA -0.090 4.550 4.640 -0.000 0.000 0.202 639 D C 1.712 177.678 176.300 -0.556 0.000 0.975 639 D CA 0.790 54.361 54.000 -0.714 0.000 0.839 639 D CB -1.150 38.693 40.800 -1.594 0.000 0.996 639 D HN 0.049 nan 8.370 nan 0.000 0.464 640 F N 1.639 121.332 119.950 -0.430 0.000 2.063 640 F HA -0.290 4.237 4.527 -0.000 0.000 0.298 640 F C 2.435 178.160 175.800 -0.126 0.000 1.109 640 F CA 1.728 59.672 58.000 -0.093 0.000 1.212 640 F CB -0.251 38.757 39.000 0.014 0.000 0.973 640 F HN -0.154 nan 8.300 nan 0.000 0.480 641 S N -0.777 114.883 115.700 -0.066 0.000 2.368 641 S HA -0.224 4.246 4.470 -0.000 0.000 0.225 641 S C 2.226 176.693 174.600 -0.223 0.000 1.030 641 S CA 1.363 59.459 58.200 -0.172 0.000 0.999 641 S CB -0.638 62.471 63.200 -0.151 0.000 0.844 641 S HN 0.510 nan 8.310 nan 0.000 0.459 642 S N 0.685 116.269 115.700 -0.194 0.000 2.383 642 S HA -0.108 4.362 4.470 -0.000 0.000 0.227 642 S C 1.877 176.380 174.600 -0.162 0.000 1.026 642 S CA 1.514 59.618 58.200 -0.161 0.000 0.981 642 S CB -0.197 62.915 63.200 -0.146 0.000 0.818 642 S HN 0.383 nan 8.310 nan 0.000 0.472 643 K N 0.952 121.251 120.400 -0.167 0.000 2.062 643 K HA 0.119 4.439 4.320 -0.000 0.000 0.205 643 K C 1.749 178.258 176.600 -0.151 0.000 1.051 643 K CA 1.308 57.526 56.287 -0.115 0.000 0.941 643 K CB -0.564 31.947 32.500 0.020 0.000 0.719 643 K HN 0.329 nan 8.250 nan 0.000 0.440 644 L N 0.054 121.072 121.223 -0.342 0.000 2.179 644 L HA 0.024 4.364 4.340 -0.000 0.000 0.208 644 L C 1.937 178.663 176.870 -0.239 0.000 1.096 644 L CA 0.814 55.402 54.840 -0.419 0.000 0.779 644 L CB -0.253 41.325 42.059 -0.801 0.000 0.922 644 L HN 0.177 nan 8.230 nan 0.000 0.443 645 M N -1.221 118.277 119.600 -0.171 0.000 2.541 645 M HA 0.180 4.660 4.480 -0.000 0.000 0.252 645 M C 2.217 178.490 176.300 -0.045 0.000 1.125 645 M CA 0.679 55.934 55.300 -0.074 0.000 1.091 645 M CB -1.695 30.882 32.600 -0.039 0.000 1.420 645 M HN 0.209 nan 8.290 nan 0.000 0.486 646 G N -0.288 108.454 108.800 -0.096 0.000 2.479 646 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.220 646 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.220 646 G C 0.286 175.106 174.900 -0.133 0.000 1.115 646 G CA 0.379 45.386 45.100 -0.155 0.000 0.757 646 G HN 0.352 nan 8.290 nan 0.000 0.560 647 Y N 0.561 120.857 120.300 -0.007 0.000 2.301 647 Y HA 0.212 4.762 4.550 -0.000 0.000 0.325 647 Y C 1.355 177.262 175.900 0.012 0.000 1.203 647 Y CA -0.737 57.394 58.100 0.053 0.000 1.255 647 Y CB 1.189 39.716 38.460 0.111 0.000 1.232 647 Y HN -0.031 nan 8.280 nan 0.000 0.501 648 D N 0.489 121.005 120.400 0.193 0.000 2.117 648 D HA -0.095 4.545 4.640 -0.000 0.000 0.198 648 D C 0.779 177.103 176.300 0.041 0.000 0.982 648 D CA 1.858 55.916 54.000 0.096 0.000 0.828 648 D CB -0.025 40.830 40.800 0.091 0.000 0.967 648 D HN 0.628 nan 8.370 nan 0.000 0.464 649 T N -2.028 112.511 114.554 -0.024 0.000 3.866 649 T HA 0.144 4.494 4.350 -0.000 0.000 0.241 649 T C 0.821 175.179 174.700 -0.570 0.000 1.017 649 T CA -0.648 61.356 62.100 -0.160 0.000 1.300 649 T CB -0.777 68.055 68.868 -0.060 0.000 0.968 649 T HN -0.124 nan 8.240 nan 0.000 0.595 650 F N 2.794 122.274 119.950 -0.783 0.000 2.111 650 F HA -0.186 4.341 4.527 -0.000 0.000 0.300 650 F C 1.317 176.568 175.800 -0.915 0.000 1.088 650 F CA 1.866 59.124 58.000 -1.235 0.000 1.243 650 F CB -0.039 38.586 39.000 -0.624 0.000 0.996 650 F HN 0.257 nan 8.300 nan 0.000 0.483 651 D N -0.539 119.596 120.400 -0.442 0.000 2.347 651 D HA -0.068 4.572 4.640 -0.000 0.000 0.215 651 D C 1.702 177.770 176.300 -0.386 0.000 0.976 651 D CA 0.744 54.534 54.000 -0.350 0.000 0.884 651 D CB -0.168 40.502 40.800 -0.216 0.000 0.915 651 D HN 0.519 nan 8.370 nan 0.000 0.526 652 Q N -0.820 118.731 119.800 -0.415 0.000 2.319 652 Q HA 0.155 4.495 4.340 -0.000 0.000 0.202 652 Q C 0.238 176.144 176.000 -0.157 0.000 0.896 652 Q CA -0.218 55.414 55.803 -0.284 0.000 0.942 652 Q CB 0.484 29.103 28.738 -0.198 0.000 1.083 652 Q HN 0.291 nan 8.270 nan 0.000 0.510 653 F N 1.305 121.032 119.950 -0.372 0.000 2.435 653 F HA 0.037 4.564 4.527 -0.000 0.000 0.316 653 F C 1.572 177.182 175.800 -0.316 0.000 1.220 653 F CA -0.756 57.024 58.000 -0.366 0.000 1.241 653 F CB 0.511 39.190 39.000 -0.535 0.000 1.234 653 F HN -0.005 nan 8.300 nan 0.000 0.569 654 T N -1.838 112.691 114.554 -0.041 0.000 2.813 654 T HA 0.017 4.367 4.350 -0.000 0.000 0.297 654 T C 0.841 175.472 174.700 -0.116 0.000 1.036 654 T CA -0.609 61.437 62.100 -0.090 0.000 1.044 654 T CB 1.284 70.102 68.868 -0.083 0.000 0.993 654 T HN 0.659 nan 8.240 nan 0.000 0.535 655 E N 0.544 120.670 120.200 -0.123 0.000 2.085 655 E HA -0.252 4.098 4.350 -0.000 0.000 0.194 655 E C 1.956 178.509 176.600 -0.080 0.000 0.994 655 E CA 2.157 58.488 56.400 -0.115 0.000 0.801 655 E CB -0.500 29.117 29.700 -0.139 0.000 0.743 655 E HN 0.900 nan 8.360 nan 0.000 0.453 656 E N 0.017 120.173 120.200 -0.073 0.000 2.049 656 E HA -0.326 4.024 4.350 -0.000 0.000 0.198 656 E C 2.303 178.870 176.600 -0.055 0.000 1.007 656 E CA 1.725 58.095 56.400 -0.051 0.000 0.809 656 E CB -0.281 29.390 29.700 -0.049 0.000 0.749 656 E HN 0.256 nan 8.360 nan 0.000 0.450 657 R N 0.389 120.836 120.500 -0.089 0.000 2.092 657 R HA -0.090 4.250 4.340 -0.000 0.000 0.231 657 R C 2.408 178.666 176.300 -0.071 0.000 1.119 657 R CA 1.550 57.584 56.100 -0.111 0.000 0.970 657 R CB -0.125 30.041 30.300 -0.223 0.000 0.864 657 R HN 0.106 nan 8.270 nan 0.000 0.440 658 R N -0.271 120.154 120.500 -0.126 0.000 2.073 658 R HA -0.037 4.302 4.340 -0.000 0.000 0.234 658 R C 2.433 178.801 176.300 0.113 0.000 1.134 658 R CA 1.833 57.848 56.100 -0.142 0.000 0.952 658 R CB -0.353 29.753 30.300 -0.323 0.000 0.850 658 R HN 0.174 nan 8.270 nan 0.000 0.433 659 S N 0.114 115.848 115.700 0.058 0.000 2.423 659 S HA -0.127 4.343 4.470 -0.000 0.000 0.231 659 S C 1.936 176.587 174.600 0.086 0.000 1.014 659 S CA 1.381 59.634 58.200 0.088 0.000 0.965 659 S CB -0.079 63.155 63.200 0.056 0.000 0.785 659 S HN 0.374 nan 8.310 nan 0.000 0.495 660 S N 1.292 117.026 115.700 0.056 0.000 2.377 660 S HA 0.069 4.539 4.470 -0.000 0.000 0.223 660 S C 1.785 176.426 174.600 0.068 0.000 1.030 660 S CA 0.620 58.847 58.200 0.046 0.000 0.970 660 S CB -0.355 62.851 63.200 0.010 0.000 0.830 660 S HN 0.491 nan 8.310 nan 0.000 0.473 661 I N 1.293 121.925 120.570 0.103 0.000 2.286 661 I HA -0.154 4.016 4.170 -0.000 0.000 0.248 661 I C 2.226 178.419 176.117 0.127 0.000 1.115 661 I CA 0.975 62.363 61.300 0.146 0.000 1.392 661 I CB -0.368 37.786 38.000 0.257 0.000 1.065 661 I HN 0.313 nan 8.210 nan 0.000 0.418 662 L N 0.004 121.319 121.223 0.154 0.000 2.046 662 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 662 L C 2.651 179.571 176.870 0.082 0.000 1.077 662 L CA 1.588 56.506 54.840 0.131 0.000 0.747 662 L CB -0.950 41.218 42.059 0.182 0.000 0.896 662 L HN 0.217 nan 8.230 nan 0.000 0.432 663 T N -0.757 113.840 114.554 0.072 0.000 2.652 663 T HA -0.239 4.111 4.350 -0.000 0.000 0.267 663 T C 1.768 176.464 174.700 -0.006 0.000 1.039 663 T CA 1.715 63.841 62.100 0.044 0.000 1.153 663 T CB -0.232 68.684 68.868 0.080 0.000 0.863 663 T HN 0.302 nan 8.240 nan 0.000 0.428 664 E N 0.478 120.684 120.200 0.010 0.000 2.085 664 E HA -0.110 4.240 4.350 -0.000 0.000 0.194 664 E C 2.493 179.049 176.600 -0.075 0.000 0.994 664 E CA 1.576 57.964 56.400 -0.021 0.000 0.801 664 E CB -0.342 29.359 29.700 0.002 0.000 0.743 664 E HN 0.372 nan 8.360 nan 0.000 0.453 665 T N 0.496 115.028 114.554 -0.036 0.000 2.867 665 T HA -0.082 4.268 4.350 -0.000 0.000 0.268 665 T C 1.473 176.157 174.700 -0.026 0.000 1.057 665 T CA 0.573 62.663 62.100 -0.016 0.000 1.136 665 T CB -0.043 68.866 68.868 0.068 0.000 0.874 665 T HN -0.022 nan 8.240 nan 0.000 0.466 666 L N 0.749 121.897 121.223 -0.124 0.000 2.131 666 L HA 0.235 4.575 4.340 -0.000 0.000 0.206 666 L C 2.465 179.105 176.870 -0.383 0.000 1.087 666 L CA 1.348 55.963 54.840 -0.375 0.000 0.767 666 L CB -0.798 40.874 42.059 -0.645 0.000 0.917 666 L HN 0.079 nan 8.230 nan 0.000 0.441 667 R N -0.895 119.439 120.500 -0.277 0.000 2.091 667 R HA -0.167 4.173 4.340 -0.000 0.000 0.238 667 R C 2.387 178.638 176.300 -0.083 0.000 1.136 667 R CA 1.568 57.626 56.100 -0.069 0.000 0.959 667 R CB -0.133 30.168 30.300 0.002 0.000 0.856 667 R HN 0.261 nan 8.270 nan 0.000 0.437 668 R N -0.745 119.621 120.500 -0.223 0.000 2.070 668 R HA -0.080 4.260 4.340 -0.000 0.000 0.233 668 R C 0.375 176.485 176.300 -0.316 0.000 1.137 668 R CA 1.072 56.931 56.100 -0.402 0.000 0.945 668 R CB -0.044 29.745 30.300 -0.852 0.000 0.845 668 R HN 0.074 nan 8.270 nan 0.000 0.430 669 F N 1.673 121.682 119.950 0.098 0.000 2.640 669 F HA 0.217 4.743 4.527 -0.000 0.000 0.331 669 F C 0.203 176.175 175.800 0.286 0.000 1.200 669 F CA -0.219 57.891 58.000 0.183 0.000 1.278 669 F CB -0.453 38.687 39.000 0.233 0.000 1.571 669 F HN 0.091 nan 8.300 nan 0.000 0.576 670 S N 0.000 115.887 115.700 0.311 0.000 2.498 670 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 670 S CA 0.000 58.365 58.200 0.275 0.000 1.107 670 S CB 0.000 63.348 63.200 0.247 0.000 0.593 670 S HN 0.000 nan 8.310 nan 0.000 0.517