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 3fv1_1_A DATA FIRST_RESID 415 DATA SEQUENCE ANRTLIVTTI LEEPYVMYRK SDKPLYGNDR FEGYCLDLLK ELSNILGFIY DATA SEQUENCE DVKLVPDGKY GAQNDKGEWN GMVKELIDHR ADLAVAPLTI TYVREKVIDF DATA SEQUENCE SKPFMTLGIS ILYRKXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXGTXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXPID SADDLAKQTK DATA SEQUENCE IEYGAVRDGS TMTFFKKSKI STYEKMWAFM SSRQQTALVR NSDEGIQRVL DATA SEQUENCE TTDYALLMES TSIEYVTQRN cNLTQIGGLI DSKGYGVGTP IGSPYRDKIT DATA SEQUENCE IAILQLQEEG KLHMMKEKWW RGNGcP 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 415 A HA 0.000 nan 4.320 nan 0.000 0.244 415 A C 0.000 177.617 177.584 0.055 0.000 1.274 415 A CA 0.000 52.062 52.037 0.042 0.000 0.836 415 A CB 0.000 19.023 19.000 0.038 0.000 0.831 416 N N 1.490 120.236 118.700 0.076 0.000 2.357 416 N HA 0.028 4.789 4.740 0.034 0.000 0.257 416 N C 0.422 175.985 175.510 0.089 0.000 1.250 416 N CA 0.339 53.450 53.050 0.101 0.000 0.862 416 N CB 0.349 38.926 38.487 0.151 0.000 1.066 416 N HN 0.734 nan 8.380 nan 0.000 0.468 417 R N 1.053 121.600 120.500 0.078 0.000 2.585 417 R HA -0.013 4.348 4.340 0.034 0.000 0.275 417 R C -0.378 175.949 176.300 0.045 0.000 1.018 417 R CA 0.167 56.299 56.100 0.053 0.000 1.072 417 R CB 0.255 30.581 30.300 0.044 0.000 0.953 417 R HN 0.411 nan 8.270 nan 0.000 0.419 418 T N 6.155 120.732 114.554 0.038 0.000 2.817 418 T HA 0.101 4.471 4.350 0.034 0.000 0.295 418 T C 0.380 175.079 174.700 -0.001 0.000 0.958 418 T CA -0.092 62.035 62.100 0.046 0.000 1.157 418 T CB 0.150 69.041 68.868 0.038 0.000 0.898 418 T HN 0.378 nan 8.240 nan 0.000 0.536 419 L N 4.290 125.490 121.223 -0.037 0.000 2.416 419 L HA 0.285 4.646 4.340 0.034 0.000 0.272 419 L C 0.429 177.261 176.870 -0.064 0.000 1.161 419 L CA -0.728 54.000 54.840 -0.187 0.000 0.845 419 L CB 0.334 42.061 42.059 -0.553 0.000 1.119 419 L HN 0.410 nan 8.230 nan 0.000 0.464 420 I N 4.016 124.527 120.570 -0.098 0.000 2.325 420 I HA 0.190 4.381 4.170 0.034 0.000 0.291 420 I C 0.127 176.191 176.117 -0.089 0.000 1.019 420 I CA -0.243 61.025 61.300 -0.053 0.000 1.302 420 I CB 1.359 39.330 38.000 -0.050 0.000 1.401 420 I HN 0.185 nan 8.210 nan 0.000 0.485 421 V N 5.766 125.652 119.914 -0.048 0.000 2.370 421 V HA 0.251 4.391 4.120 0.034 0.000 0.283 421 V C 0.535 176.564 176.094 -0.109 0.000 1.023 421 V CA -0.547 61.695 62.300 -0.096 0.000 0.857 421 V CB 1.690 33.461 31.823 -0.087 0.000 0.985 421 V HN 0.814 nan 8.190 nan 0.000 0.443 422 T N 3.953 118.427 114.554 -0.134 0.000 2.856 422 T HA 0.562 4.933 4.350 0.034 0.000 0.292 422 T C -0.126 174.462 174.700 -0.187 0.000 0.980 422 T CA 0.258 62.269 62.100 -0.148 0.000 1.091 422 T CB 1.079 69.866 68.868 -0.135 0.000 0.936 422 T HN 0.933 nan 8.240 nan 0.000 0.503 423 T N 3.440 117.855 114.554 -0.231 0.000 2.671 423 T HA 0.694 5.065 4.350 0.034 0.000 0.300 423 T C -1.838 172.666 174.700 -0.328 0.000 1.238 423 T CA -0.638 61.292 62.100 -0.284 0.000 1.020 423 T CB 1.078 69.757 68.868 -0.316 0.000 1.503 423 T HN 0.679 nan 8.240 nan 0.000 0.497 424 I N 1.257 121.607 120.570 -0.365 0.000 2.827 424 I HA 0.514 4.704 4.170 0.034 0.000 0.298 424 I C -1.278 174.658 176.117 -0.300 0.000 1.235 424 I CA -1.162 59.918 61.300 -0.365 0.000 1.021 424 I CB 1.757 39.420 38.000 -0.561 0.000 1.259 424 I HN 0.603 nan 8.210 nan 0.000 0.427 425 L N 5.683 126.762 121.223 -0.239 0.000 2.477 425 L HA 0.312 4.673 4.340 0.034 0.000 0.272 425 L C -0.555 176.262 176.870 -0.088 0.000 1.157 425 L CA 0.541 55.267 54.840 -0.190 0.000 0.889 425 L CB 0.253 42.202 42.059 -0.183 0.000 1.158 425 L HN 0.487 nan 8.230 nan 0.000 0.473 426 E N 2.806 122.978 120.200 -0.046 0.000 2.428 426 E HA 0.178 4.549 4.350 0.034 0.000 0.307 426 E C -1.315 175.328 176.600 0.072 0.000 0.902 426 E CA -0.437 56.005 56.400 0.070 0.000 0.799 426 E CB 1.073 30.843 29.700 0.117 0.000 1.351 426 E HN 0.466 nan 8.360 nan 0.000 0.392 427 E N 5.202 125.371 120.200 -0.051 0.000 2.360 427 E HA 0.159 4.530 4.350 0.034 0.000 0.269 427 E C -1.777 174.308 176.600 -0.860 0.000 1.022 427 E CA -1.574 54.611 56.400 -0.359 0.000 0.887 427 E CB 0.958 30.529 29.700 -0.215 0.000 0.990 427 E HN 0.320 nan 8.360 nan 0.000 0.426 428 P HA 0.052 nan 4.420 nan 0.000 0.266 428 P C -0.212 176.579 177.300 -0.849 0.000 1.561 428 P CA 0.145 62.608 63.100 -1.062 0.000 1.089 428 P CB 0.041 31.016 31.700 -1.208 0.000 1.534 429 Y N -0.255 119.779 120.300 -0.443 0.000 2.184 429 Y HA 0.046 4.615 4.550 0.032 0.000 0.290 429 Y C 1.315 177.020 175.900 -0.326 0.000 1.129 429 Y CA 0.727 58.662 58.100 -0.275 0.000 1.144 429 Y CB -0.269 38.102 38.460 -0.148 0.000 0.995 429 Y HN -0.265 nan 8.280 nan 0.000 0.513 430 V N 1.553 121.392 119.914 -0.125 0.000 2.567 430 V HA 0.359 4.500 4.120 0.034 0.000 0.298 430 V C -0.678 175.317 176.094 -0.165 0.000 1.047 430 V CA -0.897 61.294 62.300 -0.183 0.000 0.880 430 V CB 1.561 33.251 31.823 -0.222 0.000 1.009 430 V HN 0.138 nan 8.190 nan 0.000 0.429 431 M N 3.403 122.933 119.600 -0.117 0.000 2.531 431 M HA 0.587 5.088 4.480 0.034 0.000 0.286 431 M C -1.515 174.810 176.300 0.042 0.000 1.232 431 M CA -0.768 54.492 55.300 -0.066 0.000 0.877 431 M CB 2.864 35.444 32.600 -0.034 0.000 1.726 431 M HN 0.454 nan 8.290 nan 0.000 0.463 432 Y N 1.479 121.851 120.300 0.120 0.000 2.544 432 Y HA 0.195 4.767 4.550 0.036 0.000 0.330 432 Y C 0.699 176.612 175.900 0.021 0.000 1.136 432 Y CA 0.118 58.246 58.100 0.046 0.000 1.417 432 Y CB 0.130 38.593 38.460 0.005 0.000 1.229 432 Y HN 0.496 nan 8.280 nan 0.000 0.532 433 R N 3.745 124.342 120.500 0.162 0.000 2.537 433 R HA 0.107 4.467 4.340 0.034 0.000 0.280 433 R C -0.716 175.619 176.300 0.058 0.000 1.058 433 R CA -0.351 55.809 56.100 0.099 0.000 1.057 433 R CB 0.354 30.689 30.300 0.057 0.000 0.973 433 R HN 0.609 nan 8.270 nan 0.000 0.438 434 K N 2.390 122.823 120.400 0.055 0.000 2.248 434 K HA 0.175 4.516 4.320 0.034 0.000 0.281 434 K C -0.756 175.842 176.600 -0.003 0.000 1.054 434 K CA -0.187 56.112 56.287 0.021 0.000 0.903 434 K CB 1.654 34.175 32.500 0.035 0.000 1.077 434 K HN 0.451 nan 8.250 nan 0.000 0.474 435 S N 1.308 116.988 115.700 -0.033 0.000 2.564 435 S HA 0.157 4.648 4.470 0.034 0.000 0.274 435 S C -0.390 174.179 174.600 -0.052 0.000 1.124 435 S CA -0.808 57.366 58.200 -0.042 0.000 0.869 435 S CB 1.078 64.241 63.200 -0.062 0.000 1.105 435 S HN 0.704 nan 8.310 nan 0.000 0.472 436 D N 1.757 122.132 120.400 -0.041 0.000 2.340 436 D HA 0.208 4.868 4.640 0.034 0.000 0.220 436 D C 0.143 176.414 176.300 -0.049 0.000 1.039 436 D CA 0.496 54.472 54.000 -0.041 0.000 0.866 436 D CB 0.195 40.979 40.800 -0.027 0.000 0.913 436 D HN 0.136 nan 8.370 nan 0.000 0.523 437 K N 0.523 120.886 120.400 -0.062 0.000 2.340 437 K HA 0.474 4.815 4.320 0.034 0.000 0.244 437 K C -2.737 173.787 176.600 -0.128 0.000 0.973 437 K CA -2.098 54.147 56.287 -0.070 0.000 0.828 437 K CB 1.332 33.805 32.500 -0.046 0.000 1.226 437 K HN -0.105 nan 8.250 nan 0.000 0.437 438 P HA 0.205 nan 4.420 nan 0.000 0.268 438 P C -0.733 176.287 177.300 -0.467 0.000 1.205 438 P CA -0.022 62.867 63.100 -0.351 0.000 0.771 438 P CB 0.426 31.933 31.700 -0.322 0.000 0.858 439 L N 3.395 124.249 121.223 -0.615 0.000 2.365 439 L HA 0.520 4.881 4.340 0.034 0.000 0.273 439 L C -0.653 175.812 176.870 -0.676 0.000 1.000 439 L CA -0.794 53.755 54.840 -0.486 0.000 0.819 439 L CB 1.254 43.148 42.059 -0.275 0.000 1.284 439 L HN 0.348 nan 8.230 nan 0.000 0.418 440 Y N 0.396 120.657 120.300 -0.066 0.000 2.570 440 Y HA 0.718 5.288 4.550 0.034 0.000 0.345 440 Y C 0.937 176.808 175.900 -0.048 0.000 1.014 440 Y CA -0.056 58.010 58.100 -0.057 0.000 1.063 440 Y CB 1.788 40.227 38.460 -0.035 0.000 1.272 440 Y HN 0.772 nan 8.280 nan 0.000 0.477 441 G N 1.679 110.571 108.800 0.153 0.000 2.614 441 G HA2 -0.413 3.567 3.960 0.034 0.000 0.303 441 G HA3 -0.413 3.567 3.960 0.034 0.000 0.303 441 G C 0.850 175.814 174.900 0.107 0.000 1.270 441 G CA 0.776 45.950 45.100 0.122 0.000 0.988 441 G HN 0.705 nan 8.290 nan 0.000 0.551 442 N N 1.564 120.350 118.700 0.142 0.000 2.364 442 N HA -0.035 4.725 4.740 0.034 0.000 0.183 442 N C 1.528 177.126 175.510 0.147 0.000 1.022 442 N CA 1.540 54.731 53.050 0.235 0.000 0.883 442 N CB -0.361 38.217 38.487 0.151 0.000 0.965 442 N HN 0.534 nan 8.380 nan 0.000 0.438 443 D N 0.568 120.991 120.400 0.038 0.000 2.310 443 D HA -0.059 4.601 4.640 0.034 0.000 0.212 443 D C 1.599 177.844 176.300 -0.092 0.000 0.965 443 D CA 0.401 54.400 54.000 -0.002 0.000 0.879 443 D CB -0.074 40.722 40.800 -0.007 0.000 0.921 443 D HN 0.332 nan 8.370 nan 0.000 0.510 444 R N -0.536 119.809 120.500 -0.259 0.000 2.237 444 R HA 0.002 4.363 4.340 0.034 0.000 0.219 444 R C 0.080 176.106 176.300 -0.457 0.000 1.080 444 R CA 0.498 56.320 56.100 -0.464 0.000 0.995 444 R CB 0.068 29.914 30.300 -0.757 0.000 0.875 444 R HN 0.093 nan 8.270 nan 0.000 0.462 445 F N 0.356 120.356 119.950 0.083 0.000 2.522 445 F HA 0.327 4.875 4.527 0.035 0.000 0.324 445 F C 0.191 175.997 175.800 0.011 0.000 1.077 445 F CA -1.352 56.661 58.000 0.023 0.000 0.944 445 F CB 1.546 40.533 39.000 -0.022 0.000 1.175 445 F HN -0.063 nan 8.300 nan 0.000 0.468 446 E N 0.461 120.755 120.200 0.156 0.000 2.449 446 E HA 0.867 5.237 4.350 0.034 0.000 0.278 446 E C -0.647 175.794 176.600 -0.265 0.000 0.992 446 E CA -1.339 55.086 56.400 0.041 0.000 0.807 446 E CB 2.549 32.353 29.700 0.175 0.000 1.350 446 E HN 0.946 nan 8.360 nan 0.000 0.462 447 G N -0.297 108.075 108.800 -0.714 0.000 2.361 447 G HA2 -0.153 3.828 3.960 0.034 0.000 0.331 447 G HA3 -0.153 3.828 3.960 0.034 0.000 0.331 447 G C -0.499 173.563 174.900 -1.396 0.000 1.324 447 G CA -0.316 43.831 45.100 -1.587 0.000 0.984 447 G HN 0.676 nan 8.290 nan 0.000 0.586 448 Y N -0.139 119.244 120.300 -1.528 0.000 2.114 448 Y HA -0.201 4.367 4.550 0.030 0.000 0.282 448 Y C 3.031 178.759 175.900 -0.287 0.000 1.165 448 Y CA 3.244 60.947 58.100 -0.661 0.000 1.148 448 Y CB -0.319 38.058 38.460 -0.139 0.000 0.972 448 Y HN 0.559 nan 8.280 nan 0.000 0.504 449 C N -0.155 119.130 119.300 -0.025 0.000 2.446 449 C HA -0.102 4.379 4.460 0.034 0.000 0.279 449 C C 2.628 177.497 174.990 -0.202 0.000 1.366 449 C CA 0.349 59.312 59.018 -0.091 0.000 1.763 449 C CB -1.298 26.419 27.740 -0.039 0.000 1.929 449 C HN 0.584 nan 8.230 nan 0.000 0.509 450 L N 0.818 121.924 121.223 -0.194 0.000 2.072 450 L HA -0.071 4.289 4.340 0.034 0.000 0.205 450 L C 2.148 178.969 176.870 -0.082 0.000 1.079 450 L CA 1.968 56.746 54.840 -0.103 0.000 0.752 450 L CB -1.496 40.547 42.059 -0.026 0.000 0.906 450 L HN 0.312 nan 8.230 nan 0.000 0.436 451 D N -0.171 120.167 120.400 -0.103 0.000 2.117 451 D HA -0.177 4.484 4.640 0.034 0.000 0.197 451 D C 2.177 178.378 176.300 -0.167 0.000 0.987 451 D CA 0.755 54.723 54.000 -0.053 0.000 0.829 451 D CB -0.091 40.746 40.800 0.062 0.000 0.961 451 D HN 0.105 nan 8.370 nan 0.000 0.460 452 L N 0.512 121.547 121.223 -0.313 0.000 2.012 452 L HA -0.115 4.246 4.340 0.034 0.000 0.210 452 L C 2.142 178.862 176.870 -0.251 0.000 1.073 452 L CA 1.412 56.048 54.840 -0.339 0.000 0.748 452 L CB -0.607 41.163 42.059 -0.482 0.000 0.891 452 L HN 0.030 nan 8.230 nan 0.000 0.431 453 L N -0.708 120.355 121.223 -0.266 0.000 2.042 453 L HA -0.269 4.091 4.340 0.034 0.000 0.210 453 L C 2.613 179.336 176.870 -0.245 0.000 1.076 453 L CA 1.586 56.213 54.840 -0.354 0.000 0.749 453 L CB -0.445 41.272 42.059 -0.571 0.000 0.893 453 L HN 0.286 nan 8.230 nan 0.000 0.432 454 K N -0.617 119.736 120.400 -0.079 0.000 2.057 454 K HA -0.175 4.166 4.320 0.034 0.000 0.207 454 K C 2.036 178.597 176.600 -0.064 0.000 1.049 454 K CA 1.199 57.492 56.287 0.009 0.000 0.931 454 K CB -0.080 32.444 32.500 0.041 0.000 0.714 454 K HN 0.296 nan 8.250 nan 0.000 0.440 455 E N 1.003 121.149 120.200 -0.090 0.000 2.047 455 E HA -0.133 4.237 4.350 0.034 0.000 0.191 455 E C 2.219 178.754 176.600 -0.107 0.000 0.987 455 E CA 0.948 57.297 56.400 -0.084 0.000 0.799 455 E CB -0.209 29.445 29.700 -0.078 0.000 0.752 455 E HN 0.286 nan 8.360 nan 0.000 0.449 456 L N 1.518 122.661 121.223 -0.133 0.000 2.046 456 L HA -0.176 4.185 4.340 0.034 0.000 0.208 456 L C 2.752 179.474 176.870 -0.247 0.000 1.077 456 L CA 1.527 56.304 54.840 -0.105 0.000 0.747 456 L CB -0.603 41.429 42.059 -0.045 0.000 0.896 456 L HN 0.146 nan 8.230 nan 0.000 0.432 457 S N -0.620 114.780 115.700 -0.500 0.000 2.383 457 S HA -0.168 4.322 4.470 0.034 0.000 0.227 457 S C 1.746 176.048 174.600 -0.496 0.000 1.026 457 S CA 1.337 58.920 58.200 -1.028 0.000 0.981 457 S CB -0.531 62.171 63.200 -0.830 0.000 0.818 457 S HN 0.347 nan 8.310 nan 0.000 0.472 458 N N 1.862 120.417 118.700 -0.241 0.000 2.104 458 N HA 0.078 4.838 4.740 0.034 0.000 0.190 458 N C 1.567 177.026 175.510 -0.086 0.000 1.024 458 N CA 1.654 54.629 53.050 -0.125 0.000 0.853 458 N CB -0.515 37.928 38.487 -0.073 0.000 1.008 458 N HN 0.526 nan 8.380 nan 0.000 0.424 459 I N -0.662 119.863 120.570 -0.074 0.000 2.353 459 I HA -0.162 4.029 4.170 0.034 0.000 0.248 459 I C 1.289 177.421 176.117 0.027 0.000 1.119 459 I CA 0.713 62.005 61.300 -0.013 0.000 1.417 459 I CB 0.044 38.047 38.000 0.006 0.000 1.078 459 I HN 0.065 nan 8.210 nan 0.000 0.421 460 L N 0.075 121.321 121.223 0.039 0.000 2.477 460 L HA 0.259 4.620 4.340 0.034 0.000 0.220 460 L C 1.263 178.257 176.870 0.207 0.000 1.106 460 L CA 0.710 55.665 54.840 0.192 0.000 0.851 460 L CB -0.198 42.133 42.059 0.454 0.000 0.994 460 L HN 0.342 nan 8.230 nan 0.000 0.462 461 G N 0.006 108.839 108.800 0.055 0.000 2.303 461 G HA2 -0.266 3.715 3.960 0.034 0.000 0.260 461 G HA3 -0.266 3.715 3.960 0.034 0.000 0.260 461 G C -0.056 174.954 174.900 0.184 0.000 1.106 461 G CA 0.225 45.371 45.100 0.078 0.000 0.900 461 G HN 0.283 nan 8.290 nan 0.000 0.495 462 F N -1.282 118.721 119.950 0.088 0.000 2.613 462 F HA 0.861 5.405 4.527 0.028 0.000 0.314 462 F C 0.041 175.904 175.800 0.106 0.000 1.075 462 F CA -1.983 56.069 58.000 0.086 0.000 0.945 462 F CB 1.136 40.177 39.000 0.068 0.000 1.310 462 F HN 0.308 nan 8.300 nan 0.000 0.467 463 I N 0.603 121.352 120.570 0.299 0.000 2.924 463 I HA 0.837 5.028 4.170 0.034 0.000 0.316 463 I C -1.476 174.863 176.117 0.369 0.000 1.014 463 I CA -1.290 60.104 61.300 0.156 0.000 1.106 463 I CB 2.077 40.054 38.000 -0.037 0.000 1.311 463 I HN 0.878 nan 8.210 nan 0.000 0.502 464 Y N -0.409 120.001 120.300 0.183 0.000 2.625 464 Y HA 0.703 5.276 4.550 0.038 0.000 0.338 464 Y C -1.731 174.215 175.900 0.076 0.000 1.123 464 Y CA -1.401 56.786 58.100 0.144 0.000 1.046 464 Y CB 0.976 39.567 38.460 0.219 0.000 1.299 464 Y HN 0.561 nan 8.280 nan 0.000 0.464 465 D N 1.131 121.658 120.400 0.212 0.000 2.505 465 D HA 0.415 5.075 4.640 0.034 0.000 0.250 465 D C -1.514 174.883 176.300 0.162 0.000 1.164 465 D CA -0.357 53.721 54.000 0.130 0.000 0.870 465 D CB 1.997 42.840 40.800 0.071 0.000 1.160 465 D HN 0.563 nan 8.370 nan 0.000 0.549 466 V N 5.058 125.090 119.914 0.197 0.000 2.455 466 V HA 0.286 4.427 4.120 0.034 0.000 0.273 466 V C 0.374 176.495 176.094 0.045 0.000 1.045 466 V CA -0.117 62.239 62.300 0.094 0.000 0.976 466 V CB 0.803 32.669 31.823 0.072 0.000 0.993 466 V HN 0.373 nan 8.190 nan 0.000 0.475 467 K N 5.770 126.142 120.400 -0.046 0.000 2.463 467 K HA 0.527 4.867 4.320 0.034 0.000 0.255 467 K C -0.959 175.573 176.600 -0.113 0.000 0.942 467 K CA -0.694 55.575 56.287 -0.029 0.000 0.814 467 K CB 2.204 34.698 32.500 -0.010 0.000 1.122 467 K HN 0.502 nan 8.250 nan 0.000 0.425 468 L N 2.722 123.883 121.223 -0.102 0.000 2.455 468 L HA 0.066 4.427 4.340 0.034 0.000 0.272 468 L C 0.709 177.525 176.870 -0.091 0.000 1.174 468 L CA -0.358 54.399 54.840 -0.139 0.000 0.869 468 L CB 0.676 42.694 42.059 -0.069 0.000 1.130 468 L HN 0.382 nan 8.230 nan 0.000 0.474 469 V N 7.284 127.122 119.914 -0.127 0.000 2.557 469 V HA -0.013 4.127 4.120 0.034 0.000 0.301 469 V C -1.131 174.932 176.094 -0.052 0.000 1.026 469 V CA -0.764 61.479 62.300 -0.095 0.000 1.137 469 V CB 1.119 32.864 31.823 -0.129 0.000 0.917 469 V HN 0.669 nan 8.190 nan 0.000 0.484 470 P HA -0.146 nan 4.420 nan 0.000 0.216 470 P C 0.939 178.241 177.300 0.003 0.000 1.153 470 P CA 1.680 64.779 63.100 -0.002 0.000 0.858 470 P CB 0.048 31.751 31.700 0.005 0.000 0.789 471 D N -1.922 118.479 120.400 0.001 0.000 2.340 471 D HA 0.076 4.736 4.640 0.034 0.000 0.220 471 D C 1.266 177.572 176.300 0.010 0.000 1.039 471 D CA 0.587 54.596 54.000 0.013 0.000 0.866 471 D CB -1.144 39.672 40.800 0.026 0.000 0.913 471 D HN 0.193 nan 8.370 nan 0.000 0.523 472 G N 0.245 109.035 108.800 -0.017 0.000 2.198 472 G HA2 -0.330 3.651 3.960 0.034 0.000 0.260 472 G HA3 -0.330 3.651 3.960 0.034 0.000 0.260 472 G C -0.037 174.850 174.900 -0.022 0.000 1.025 472 G CA 0.503 45.585 45.100 -0.031 0.000 0.769 472 G HN 0.512 nan 8.290 nan 0.000 0.507 473 K N -1.697 118.691 120.400 -0.019 0.000 2.267 473 K HA 0.607 4.948 4.320 0.034 0.000 0.246 473 K C 0.614 177.214 176.600 -0.000 0.000 0.954 473 K CA -1.101 55.216 56.287 0.051 0.000 0.824 473 K CB 1.301 33.861 32.500 0.101 0.000 1.167 473 K HN 0.018 nan 8.250 nan 0.000 0.431 474 Y N 0.690 121.016 120.300 0.043 0.000 2.153 474 Y HA 0.054 4.624 4.550 0.033 0.000 0.289 474 Y C 1.136 177.090 175.900 0.090 0.000 1.127 474 Y CA 1.185 59.311 58.100 0.043 0.000 1.131 474 Y CB 0.511 38.998 38.460 0.045 0.000 0.995 474 Y HN 0.783 nan 8.280 nan 0.000 0.505 475 G N -0.735 108.256 108.800 0.318 0.000 2.350 475 G HA2 0.465 4.445 3.960 0.034 0.000 0.274 475 G HA3 0.465 4.445 3.960 0.034 0.000 0.274 475 G C -1.683 173.476 174.900 0.432 0.000 1.621 475 G CA -0.527 44.784 45.100 0.351 0.000 0.935 475 G HN 0.454 nan 8.290 nan 0.000 0.694 476 A N 1.997 125.000 122.820 0.304 0.000 2.583 476 A HA 0.940 5.281 4.320 0.034 0.000 0.289 476 A C -0.373 176.973 177.584 -0.396 0.000 1.151 476 A CA -0.698 51.340 52.037 0.001 0.000 0.695 476 A CB 1.464 20.468 19.000 0.006 0.000 1.290 476 A HN 0.823 nan 8.150 nan 0.000 0.419 477 Q N 0.676 120.012 119.800 -0.774 0.000 2.222 477 Q HA 0.359 4.719 4.340 0.034 0.000 0.252 477 Q C -0.302 175.492 176.000 -0.342 0.000 0.926 477 Q CA -0.868 54.466 55.803 -0.782 0.000 0.899 477 Q CB 1.367 29.552 28.738 -0.922 0.000 1.250 477 Q HN 0.815 nan 8.270 nan 0.000 0.441 478 N N 0.671 119.226 118.700 -0.241 0.000 2.476 478 N HA -0.007 4.754 4.740 0.034 0.000 0.287 478 N C 0.330 175.779 175.510 -0.102 0.000 1.262 478 N CA -0.319 52.662 53.050 -0.115 0.000 0.980 478 N CB 0.311 38.762 38.487 -0.061 0.000 1.163 478 N HN 0.563 nan 8.380 nan 0.000 0.592 479 D N 0.040 120.413 120.400 -0.045 0.000 2.200 479 D HA -0.283 4.378 4.640 0.034 0.000 0.192 479 D C 0.640 176.918 176.300 -0.037 0.000 1.008 479 D CA 1.741 55.724 54.000 -0.027 0.000 0.872 479 D CB -0.188 40.609 40.800 -0.005 0.000 0.923 479 D HN 0.626 nan 8.370 nan 0.000 0.447 480 K N -0.270 120.106 120.400 -0.041 0.000 2.487 480 K HA 0.183 4.523 4.320 0.034 0.000 0.192 480 K C 1.279 177.851 176.600 -0.048 0.000 1.027 480 K CA 0.500 56.768 56.287 -0.032 0.000 1.054 480 K CB 0.466 32.956 32.500 -0.017 0.000 0.824 480 K HN 0.354 nan 8.250 nan 0.000 0.510 481 G N 2.029 110.768 108.800 -0.101 0.000 2.143 481 G HA2 -0.275 3.706 3.960 0.034 0.000 0.249 481 G HA3 -0.275 3.706 3.960 0.034 0.000 0.249 481 G C -0.465 174.334 174.900 -0.168 0.000 0.981 481 G CA -0.081 44.928 45.100 -0.151 0.000 0.665 481 G HN 0.389 nan 8.290 nan 0.000 0.528 482 E N -0.756 119.372 120.200 -0.120 0.000 2.313 482 E HA 0.432 4.803 4.350 0.034 0.000 0.276 482 E C 0.018 176.551 176.600 -0.112 0.000 1.031 482 E CA -0.591 55.789 56.400 -0.034 0.000 0.857 482 E CB 0.663 30.368 29.700 0.008 0.000 1.040 482 E HN 0.398 nan 8.360 nan 0.000 0.408 483 W N 2.338 123.645 121.300 0.011 0.000 2.359 483 W HA 0.204 4.886 4.660 0.038 0.000 0.344 483 W C 0.541 177.068 176.519 0.013 0.000 1.170 483 W CA -0.221 57.131 57.345 0.012 0.000 1.296 483 W CB 0.728 30.189 29.460 0.001 0.000 1.197 483 W HN 0.580 nan 8.180 nan 0.000 0.618 484 N N 0.053 118.936 118.700 0.304 0.000 3.167 484 N HA 0.765 5.526 4.740 0.034 0.000 0.323 484 N C 0.350 175.967 175.510 0.180 0.000 1.478 484 N CA -0.103 53.057 53.050 0.183 0.000 0.753 484 N CB 0.077 38.634 38.487 0.116 0.000 1.721 484 N HN 0.742 nan 8.380 nan 0.000 0.618 485 G N -0.348 108.514 108.800 0.104 0.000 2.575 485 G HA2 -0.322 3.658 3.960 0.034 0.000 0.267 485 G HA3 -0.322 3.658 3.960 0.034 0.000 0.267 485 G C 0.667 175.575 174.900 0.014 0.000 1.264 485 G CA 0.622 45.757 45.100 0.059 0.000 0.935 485 G HN 0.682 nan 8.290 nan 0.000 0.568 486 M N -0.492 119.090 119.600 -0.030 0.000 2.213 486 M HA -0.091 4.410 4.480 0.034 0.000 0.263 486 M C 2.766 179.010 176.300 -0.093 0.000 1.062 486 M CA 1.883 57.134 55.300 -0.082 0.000 1.105 486 M CB -0.471 32.057 32.600 -0.120 0.000 1.385 486 M HN 0.373 nan 8.290 nan 0.000 0.417 487 V N 0.636 120.512 119.914 -0.063 0.000 2.295 487 V HA -0.299 3.841 4.120 0.034 0.000 0.246 487 V C 2.334 178.316 176.094 -0.187 0.000 1.049 487 V CA 1.990 64.170 62.300 -0.199 0.000 1.024 487 V CB -0.802 30.860 31.823 -0.268 0.000 0.648 487 V HN 0.492 nan 8.190 nan 0.000 0.447 488 K N -0.164 120.222 120.400 -0.023 0.000 2.097 488 K HA -0.219 4.122 4.320 0.034 0.000 0.206 488 K C 2.136 178.714 176.600 -0.036 0.000 1.049 488 K CA 1.504 57.800 56.287 0.015 0.000 0.933 488 K CB -0.093 32.472 32.500 0.109 0.000 0.717 488 K HN 0.400 nan 8.250 nan 0.000 0.442 489 E N 0.964 121.132 120.200 -0.053 0.000 2.118 489 E HA -0.191 4.180 4.350 0.034 0.000 0.195 489 E C 2.109 178.643 176.600 -0.110 0.000 0.992 489 E CA 1.042 57.402 56.400 -0.067 0.000 0.804 489 E CB -0.181 29.473 29.700 -0.077 0.000 0.741 489 E HN 0.401 nan 8.360 nan 0.000 0.458 490 L N 0.241 121.363 121.223 -0.169 0.000 2.044 490 L HA -0.103 4.257 4.340 0.034 0.000 0.205 490 L C 2.596 179.323 176.870 -0.240 0.000 1.075 490 L CA 0.757 55.450 54.840 -0.244 0.000 0.747 490 L CB -0.419 41.461 42.059 -0.298 0.000 0.903 490 L HN 0.060 nan 8.230 nan 0.000 0.435 491 I N 0.202 120.657 120.570 -0.192 0.000 2.194 491 I HA -0.310 3.880 4.170 0.034 0.000 0.246 491 I C 1.351 177.490 176.117 0.037 0.000 1.093 491 I CA 1.319 62.551 61.300 -0.113 0.000 1.355 491 I CB -0.327 37.591 38.000 -0.136 0.000 1.046 491 I HN 0.276 nan 8.210 nan 0.000 0.413 492 D N -0.587 119.829 120.400 0.027 0.000 2.328 492 D HA -0.006 4.654 4.640 0.034 0.000 0.226 492 D C 0.307 176.700 176.300 0.156 0.000 1.066 492 D CA 0.292 54.342 54.000 0.083 0.000 0.861 492 D CB -0.290 40.536 40.800 0.042 0.000 0.912 492 D HN 0.323 nan 8.370 nan 0.000 0.521 493 H N -0.153 118.883 119.070 -0.056 0.000 2.741 493 H HA -0.165 4.412 4.556 0.036 0.000 0.305 493 H C 0.959 176.260 175.328 -0.045 0.000 1.169 493 H CA 0.243 56.260 56.048 -0.052 0.000 1.144 493 H CB -0.385 29.353 29.762 -0.039 0.000 1.397 493 H HN 0.204 nan 8.280 nan 0.000 0.409 494 R N -0.357 120.151 120.500 0.013 0.000 2.210 494 R HA 0.330 4.691 4.340 0.034 0.000 0.203 494 R C 1.091 177.367 176.300 -0.040 0.000 1.010 494 R CA 0.949 57.045 56.100 -0.006 0.000 1.008 494 R CB 0.737 31.029 30.300 -0.013 0.000 0.923 494 R HN 0.313 nan 8.270 nan 0.000 0.469 495 A N 0.335 123.104 122.820 -0.084 0.000 2.454 495 A HA 0.413 4.754 4.320 0.034 0.000 0.302 495 A C -0.190 177.296 177.584 -0.162 0.000 1.079 495 A CA -0.737 51.232 52.037 -0.114 0.000 0.731 495 A CB 1.643 20.568 19.000 -0.125 0.000 1.299 495 A HN -0.084 nan 8.150 nan 0.000 0.413 496 D N 0.110 120.402 120.400 -0.179 0.000 2.183 496 D HA 0.125 4.786 4.640 0.034 0.000 0.205 496 D C 0.113 176.260 176.300 -0.255 0.000 0.962 496 D CA 1.420 55.280 54.000 -0.233 0.000 0.849 496 D CB 0.220 40.824 40.800 -0.327 0.000 0.978 496 D HN 0.442 nan 8.370 nan 0.000 0.488 497 L N -0.123 120.956 121.223 -0.241 0.000 2.409 497 L HA 0.571 4.932 4.340 0.034 0.000 0.262 497 L C -0.953 175.813 176.870 -0.173 0.000 0.992 497 L CA -1.056 53.657 54.840 -0.211 0.000 0.817 497 L CB 2.488 44.407 42.059 -0.234 0.000 1.350 497 L HN -0.255 nan 8.230 nan 0.000 0.411 498 A N 2.348 125.081 122.820 -0.146 0.000 2.267 498 A HA 0.729 5.070 4.320 0.034 0.000 0.315 498 A C -0.738 176.806 177.584 -0.067 0.000 1.297 498 A CA -0.445 51.519 52.037 -0.121 0.000 0.865 498 A CB 0.969 19.895 19.000 -0.123 0.000 1.165 498 A HN 0.374 nan 8.150 nan 0.000 0.513 499 V N 2.230 122.086 119.914 -0.098 0.000 2.304 499 V HA 0.758 4.899 4.120 0.034 0.000 0.278 499 V C 0.301 176.344 176.094 -0.085 0.000 1.018 499 V CA 0.434 62.686 62.300 -0.079 0.000 0.814 499 V CB 0.275 32.002 31.823 -0.160 0.000 1.021 499 V HN 1.395 nan 8.190 nan 0.000 0.440 500 A N 6.430 129.255 122.820 0.007 0.000 2.566 500 A HA 0.841 5.182 4.320 0.034 0.000 0.290 500 A C -3.097 174.477 177.584 -0.017 0.000 1.071 500 A CA -1.061 50.943 52.037 -0.055 0.000 0.658 500 A CB 1.685 20.606 19.000 -0.133 0.000 1.285 500 A HN 0.422 nan 8.150 nan 0.000 0.427 501 P HA 0.298 nan 4.420 nan 0.000 0.237 501 P C -0.878 176.038 177.300 -0.641 0.000 1.788 501 P CA 0.228 62.672 63.100 -1.093 0.000 1.061 501 P CB -0.280 30.288 31.700 -1.887 0.000 1.967 502 L N 2.946 124.097 121.223 -0.121 0.000 2.262 502 L HA 0.339 4.699 4.340 0.034 0.000 0.288 502 L C 0.041 177.060 176.870 0.249 0.000 1.035 502 L CA 0.027 54.982 54.840 0.193 0.000 0.820 502 L CB 0.879 43.114 42.059 0.295 0.000 1.204 502 L HN -0.005 nan 8.230 nan 0.000 0.424 503 T N 6.349 121.031 114.554 0.213 0.000 2.834 503 T HA 0.330 4.701 4.350 0.034 0.000 0.298 503 T C 0.510 175.101 174.700 -0.182 0.000 0.966 503 T CA 0.082 62.225 62.100 0.073 0.000 1.141 503 T CB 0.012 68.909 68.868 0.048 0.000 0.905 503 T HN 0.394 nan 8.240 nan 0.000 0.535 504 I N 4.625 124.876 120.570 -0.533 0.000 2.436 504 I HA 0.212 4.402 4.170 0.034 0.000 0.289 504 I C 1.097 176.991 176.117 -0.371 0.000 1.083 504 I CA -0.085 60.639 61.300 -0.960 0.000 1.372 504 I CB 0.110 37.578 38.000 -0.888 0.000 1.408 504 I HN 0.694 nan 8.210 nan 0.000 0.516 505 T N 1.889 116.350 114.554 -0.156 0.000 2.906 505 T HA 0.247 4.618 4.350 0.034 0.000 0.295 505 T C 0.631 175.412 174.700 0.135 0.000 1.075 505 T CA -0.698 61.427 62.100 0.042 0.000 1.005 505 T CB 1.380 70.322 68.868 0.124 0.000 1.136 505 T HN 0.511 nan 8.240 nan 0.000 0.498 506 Y N 2.426 122.750 120.300 0.040 0.000 2.114 506 Y HA -0.135 4.434 4.550 0.033 0.000 0.282 506 Y C 2.333 178.296 175.900 0.105 0.000 1.165 506 Y CA 2.286 60.421 58.100 0.057 0.000 1.148 506 Y CB -0.674 37.805 38.460 0.030 0.000 0.972 506 Y HN 0.477 nan 8.280 nan 0.000 0.504 507 V N 1.004 120.968 119.914 0.083 0.000 2.407 507 V HA -0.268 3.872 4.120 0.034 0.000 0.248 507 V C 2.324 178.494 176.094 0.126 0.000 1.055 507 V CA 2.391 64.723 62.300 0.053 0.000 1.049 507 V CB -0.418 31.554 31.823 0.248 0.000 0.662 507 V HN 0.509 nan 8.190 nan 0.000 0.455 508 R N -0.373 120.226 120.500 0.165 0.000 2.090 508 R HA -0.109 4.251 4.340 0.034 0.000 0.228 508 R C 2.266 178.560 176.300 -0.009 0.000 1.110 508 R CA 1.404 57.518 56.100 0.024 0.000 0.973 508 R CB -0.313 30.119 30.300 0.219 0.000 0.869 508 R HN 0.506 nan 8.270 nan 0.000 0.440 509 E N 1.407 121.689 120.200 0.136 0.000 2.265 509 E HA -0.154 4.217 4.350 0.034 0.000 0.196 509 E C 1.241 177.813 176.600 -0.047 0.000 0.996 509 E CA 1.351 57.825 56.400 0.124 0.000 0.832 509 E CB 0.103 29.898 29.700 0.159 0.000 0.756 509 E HN 0.144 nan 8.360 nan 0.000 0.491 510 K N -0.565 119.756 120.400 -0.132 0.000 2.283 510 K HA -0.058 4.283 4.320 0.034 0.000 0.202 510 K C 1.757 178.285 176.600 -0.121 0.000 1.048 510 K CA 1.304 57.506 56.287 -0.142 0.000 0.948 510 K CB 0.263 32.642 32.500 -0.202 0.000 0.742 510 K HN 0.251 nan 8.250 nan 0.000 0.458 511 V N -1.774 118.029 119.914 -0.185 0.000 3.635 511 V HA 0.263 4.404 4.120 0.034 0.000 0.266 511 V C 0.640 176.549 176.094 -0.308 0.000 1.316 511 V CA -0.355 61.794 62.300 -0.252 0.000 1.060 511 V CB -0.339 31.252 31.823 -0.386 0.000 0.820 511 V HN 0.151 nan 8.190 nan 0.000 0.447 512 I N -2.795 117.571 120.570 -0.339 0.000 3.145 512 I HA 0.743 4.933 4.170 0.034 0.000 0.313 512 I C -1.579 174.363 176.117 -0.291 0.000 1.122 512 I CA -0.792 60.285 61.300 -0.372 0.000 0.987 512 I CB 2.243 39.906 38.000 -0.561 0.000 1.236 512 I HN -0.231 nan 8.210 nan 0.000 0.453 513 D N 2.891 123.136 120.400 -0.258 0.000 2.412 513 D HA 0.427 5.087 4.640 0.034 0.000 0.224 513 D C -0.975 175.244 176.300 -0.134 0.000 1.093 513 D CA 0.169 54.090 54.000 -0.132 0.000 0.850 513 D CB 0.939 41.696 40.800 -0.073 0.000 1.046 513 D HN 0.253 nan 8.370 nan 0.000 0.507 514 F N 1.229 121.158 119.950 -0.036 0.000 2.399 514 F HA 0.143 4.688 4.527 0.030 0.000 0.342 514 F C 1.657 177.466 175.800 0.016 0.000 1.106 514 F CA -0.585 57.409 58.000 -0.010 0.000 1.196 514 F CB 0.834 39.828 39.000 -0.010 0.000 1.163 514 F HN 0.124 nan 8.300 nan 0.000 0.547 515 S N 2.729 118.602 115.700 0.288 0.000 2.596 515 S HA 0.225 4.715 4.470 0.034 0.000 0.260 515 S C -0.029 174.676 174.600 0.174 0.000 1.336 515 S CA -0.940 57.383 58.200 0.205 0.000 0.993 515 S CB 0.398 63.727 63.200 0.214 0.000 0.923 515 S HN 0.568 nan 8.310 nan 0.000 0.567 516 K N 1.634 122.109 120.400 0.123 0.000 2.336 516 K HA 0.208 4.548 4.320 0.034 0.000 0.262 516 K C -2.222 174.425 176.600 0.079 0.000 0.992 516 K CA -1.270 55.062 56.287 0.075 0.000 0.927 516 K CB -0.172 32.366 32.500 0.064 0.000 0.956 516 K HN 0.548 nan 8.250 nan 0.000 0.495 517 P HA -0.030 nan 4.420 nan 0.000 0.271 517 P C -0.315 177.008 177.300 0.038 0.000 1.218 517 P CA 0.135 63.183 63.100 -0.086 0.000 0.780 517 P CB 0.249 31.845 31.700 -0.173 0.000 0.901 518 F N 0.060 120.072 119.950 0.103 0.000 2.704 518 F HA 0.537 5.077 4.527 0.022 0.000 0.304 518 F C 0.569 176.451 175.800 0.137 0.000 1.094 518 F CA -0.405 57.683 58.000 0.146 0.000 1.275 518 F CB 0.387 39.521 39.000 0.222 0.000 1.073 518 F HN 0.106 nan 8.300 nan 0.000 0.586 519 M N 1.479 120.986 119.600 -0.155 0.000 2.490 519 M HA 0.368 4.869 4.480 0.034 0.000 0.286 519 M C -1.351 174.743 176.300 -0.344 0.000 1.185 519 M CA -0.456 54.765 55.300 -0.132 0.000 0.912 519 M CB 2.212 34.814 32.600 0.003 0.000 1.744 519 M HN 0.149 nan 8.290 nan 0.000 0.494 520 T N 2.668 117.044 114.554 -0.297 0.000 2.945 520 T HA 0.892 5.263 4.350 0.034 0.000 0.286 520 T C -0.698 173.768 174.700 -0.391 0.000 1.025 520 T CA -0.740 61.154 62.100 -0.344 0.000 1.039 520 T CB 1.604 70.343 68.868 -0.216 0.000 1.068 520 T HN 0.813 nan 8.240 nan 0.000 0.497 521 L N -1.880 119.103 121.223 -0.401 0.000 2.838 521 L HA 0.962 5.322 4.340 0.034 0.000 0.266 521 L C -0.749 175.958 176.870 -0.272 0.000 1.040 521 L CA -0.817 53.820 54.840 -0.338 0.000 0.906 521 L CB 1.212 42.991 42.059 -0.468 0.000 1.501 521 L HN 1.145 nan 8.230 nan 0.000 0.407 522 G N 0.335 109.010 108.800 -0.209 0.000 2.690 522 G HA2 0.638 4.619 3.960 0.034 0.000 0.293 522 G HA3 0.638 4.619 3.960 0.034 0.000 0.293 522 G C -1.127 173.653 174.900 -0.200 0.000 1.399 522 G CA -0.828 44.143 45.100 -0.217 0.000 0.890 522 G HN 0.656 nan 8.290 nan 0.000 0.485 523 I N 1.315 121.715 120.570 -0.284 0.000 2.648 523 I HA 0.337 4.528 4.170 0.034 0.000 0.284 523 I C 0.879 176.891 176.117 -0.175 0.000 1.153 523 I CA 0.596 61.744 61.300 -0.254 0.000 1.426 523 I CB 1.363 39.091 38.000 -0.452 0.000 1.381 523 I HN 0.453 nan 8.210 nan 0.000 0.571 524 S N 5.770 121.420 115.700 -0.083 0.000 2.998 524 S HA 0.696 5.186 4.470 0.034 0.000 0.321 524 S C -0.890 173.705 174.600 -0.008 0.000 1.171 524 S CA -0.671 57.503 58.200 -0.044 0.000 0.882 524 S CB 1.115 64.302 63.200 -0.023 0.000 1.301 524 S HN 0.382 nan 8.310 nan 0.000 0.629 525 I N 2.087 122.660 120.570 0.005 0.000 2.433 525 I HA 0.499 4.689 4.170 0.034 0.000 0.292 525 I C -1.149 175.000 176.117 0.053 0.000 1.001 525 I CA -0.686 60.621 61.300 0.011 0.000 1.119 525 I CB 1.818 39.804 38.000 -0.022 0.000 1.289 525 I HN 0.403 nan 8.210 nan 0.000 0.438 526 L N 7.702 128.973 121.223 0.081 0.000 2.296 526 L HA 0.559 4.919 4.340 0.034 0.000 0.286 526 L C -1.305 175.688 176.870 0.206 0.000 1.023 526 L CA 0.039 54.953 54.840 0.122 0.000 0.812 526 L CB 0.857 42.991 42.059 0.124 0.000 1.223 526 L HN 0.503 nan 8.230 nan 0.000 0.421 527 Y N 3.742 124.058 120.300 0.027 0.000 2.829 527 Y HA 0.587 5.158 4.550 0.034 0.000 0.322 527 Y C -0.329 175.594 175.900 0.039 0.000 1.357 527 Y CA -1.249 56.870 58.100 0.032 0.000 1.081 527 Y CB 1.369 39.837 38.460 0.012 0.000 1.339 527 Y HN 0.585 nan 8.280 nan 0.000 0.469 528 R N 1.620 121.591 120.500 -0.882 0.000 2.652 528 R HA 0.357 4.717 4.340 0.034 0.000 0.271 528 R C -0.544 175.610 176.300 -0.242 0.000 1.129 528 R CA -0.736 55.045 56.100 -0.531 0.000 1.200 528 R CB 0.534 30.460 30.300 -0.622 0.000 1.146 528 R HN 0.542 nan 8.270 nan 0.000 0.581 653 I N 1.693 122.265 120.570 0.003 0.000 2.587 653 I HA 0.057 4.248 4.170 0.034 0.000 0.284 653 I C 0.930 177.043 176.117 -0.007 0.000 1.134 653 I CA 0.638 61.923 61.300 -0.024 0.000 1.410 653 I CB 0.782 38.740 38.000 -0.069 0.000 1.392 653 I HN -0.039 nan 8.210 nan 0.000 0.545 654 D N 3.264 123.656 120.400 -0.013 0.000 2.520 654 D HA 0.105 4.765 4.640 0.034 0.000 0.223 654 D C -0.111 176.186 176.300 -0.005 0.000 1.186 654 D CA 0.163 54.162 54.000 -0.002 0.000 0.821 654 D CB 0.662 41.463 40.800 0.000 0.000 1.072 654 D HN 0.600 nan 8.370 nan 0.000 0.518 655 S N -1.919 113.771 115.700 -0.017 0.000 2.611 655 S HA 0.604 5.095 4.470 0.034 0.000 0.268 655 S C 0.927 175.513 174.600 -0.023 0.000 1.156 655 S CA -0.290 57.905 58.200 -0.007 0.000 0.817 655 S CB 0.845 64.047 63.200 0.003 0.000 1.122 655 S HN -0.076 nan 8.310 nan 0.000 0.466 656 A N 0.910 123.742 122.820 0.020 0.000 1.902 656 A HA -0.051 4.289 4.320 0.034 0.000 0.217 656 A C 1.615 179.197 177.584 -0.005 0.000 1.181 656 A CA 2.197 54.252 52.037 0.030 0.000 0.623 656 A CB -1.334 17.817 19.000 0.251 0.000 0.818 656 A HN 0.835 nan 8.150 nan 0.000 0.443 657 D N 0.388 120.794 120.400 0.010 0.000 2.116 657 D HA -0.147 4.514 4.640 0.034 0.000 0.193 657 D C 1.435 177.704 176.300 -0.051 0.000 0.998 657 D CA 1.597 55.582 54.000 -0.026 0.000 0.836 657 D CB -0.403 40.381 40.800 -0.027 0.000 0.951 657 D HN 0.405 nan 8.370 nan 0.000 0.449 658 D N -0.116 120.253 120.400 -0.053 0.000 2.097 658 D HA -0.124 4.537 4.640 0.034 0.000 0.195 658 D C 2.152 178.391 176.300 -0.102 0.000 0.989 658 D CA 0.323 54.285 54.000 -0.064 0.000 0.827 658 D CB -0.425 40.344 40.800 -0.052 0.000 0.966 658 D HN 0.130 nan 8.370 nan 0.000 0.456 659 L N 0.855 121.988 121.223 -0.150 0.000 2.046 659 L HA -0.086 4.274 4.340 0.034 0.000 0.208 659 L C 2.079 178.783 176.870 -0.276 0.000 1.077 659 L CA 1.798 56.489 54.840 -0.247 0.000 0.747 659 L CB -0.675 41.167 42.059 -0.362 0.000 0.896 659 L HN -0.016 nan 8.230 nan 0.000 0.432 660 A N -1.092 121.578 122.820 -0.250 0.000 1.968 660 A HA -0.194 4.147 4.320 0.034 0.000 0.217 660 A C 2.437 179.973 177.584 -0.080 0.000 1.169 660 A CA 1.668 53.608 52.037 -0.162 0.000 0.638 660 A CB -0.494 18.460 19.000 -0.077 0.000 0.812 660 A HN 0.483 nan 8.150 nan 0.000 0.446 661 K N -0.068 120.287 120.400 -0.075 0.000 2.044 661 K HA -0.109 4.232 4.320 0.034 0.000 0.204 661 K C 0.953 177.520 176.600 -0.054 0.000 1.049 661 K CA 1.011 57.267 56.287 -0.051 0.000 0.945 661 K CB -0.150 32.325 32.500 -0.043 0.000 0.724 661 K HN 0.723 nan 8.250 nan 0.000 0.440 662 Q N -0.093 119.666 119.800 -0.068 0.000 2.443 662 Q HA 0.034 4.395 4.340 0.034 0.000 0.232 662 Q C 0.182 176.139 176.000 -0.073 0.000 1.026 662 Q CA 0.480 56.246 55.803 -0.061 0.000 0.924 662 Q CB 0.895 29.594 28.738 -0.065 0.000 1.256 662 Q HN 0.126 nan 8.270 nan 0.000 0.519 663 T N -3.365 111.157 114.554 -0.053 0.000 3.170 663 T HA 0.341 4.712 4.350 0.034 0.000 0.288 663 T C 0.488 175.173 174.700 -0.025 0.000 0.992 663 T CA -0.463 61.608 62.100 -0.049 0.000 0.909 663 T CB 0.095 68.951 68.868 -0.020 0.000 1.133 663 T HN 0.564 nan 8.240 nan 0.000 0.530 664 K N 1.301 121.684 120.400 -0.028 0.000 2.128 664 K HA 0.348 4.689 4.320 0.034 0.000 0.202 664 K C 0.905 177.506 176.600 0.001 0.000 1.050 664 K CA 0.562 56.846 56.287 -0.004 0.000 0.966 664 K CB 0.174 32.675 32.500 0.001 0.000 0.759 664 K HN 0.607 nan 8.250 nan 0.000 0.454 665 I N 0.132 120.675 120.570 -0.045 0.000 2.441 665 I HA 0.263 4.454 4.170 0.034 0.000 0.295 665 I C -0.349 175.741 176.117 -0.044 0.000 0.994 665 I CA -0.979 60.290 61.300 -0.052 0.000 1.144 665 I CB 1.791 39.664 38.000 -0.211 0.000 1.314 665 I HN 0.052 nan 8.210 nan 0.000 0.445 666 E N 5.297 125.522 120.200 0.042 0.000 2.330 666 E HA 0.602 4.973 4.350 0.034 0.000 0.256 666 E C -1.395 175.184 176.600 -0.034 0.000 1.146 666 E CA -0.639 55.789 56.400 0.047 0.000 0.945 666 E CB 1.121 30.988 29.700 0.279 0.000 1.182 666 E HN 0.757 nan 8.360 nan 0.000 0.480 667 Y N -3.312 116.971 120.300 -0.027 0.000 2.677 667 Y HA 0.735 5.306 4.550 0.035 0.000 0.334 667 Y C -0.311 175.491 175.900 -0.163 0.000 1.196 667 Y CA -0.715 57.122 58.100 -0.439 0.000 1.059 667 Y CB 1.306 39.548 38.460 -0.363 0.000 1.315 667 Y HN 0.855 nan 8.280 nan 0.000 0.455 668 G N -0.031 108.716 108.800 -0.089 0.000 2.494 668 G HA2 0.791 4.772 3.960 0.034 0.000 0.308 668 G HA3 0.791 4.772 3.960 0.034 0.000 0.308 668 G C -2.008 172.985 174.900 0.155 0.000 1.263 668 G CA -0.364 44.833 45.100 0.161 0.000 0.840 668 G HN 1.519 nan 8.290 nan 0.000 0.479 669 A N -1.472 121.484 122.820 0.227 0.000 2.593 669 A HA 0.789 5.130 4.320 0.034 0.000 0.290 669 A C -0.759 176.953 177.584 0.213 0.000 1.126 669 A CA -0.431 51.730 52.037 0.207 0.000 0.695 669 A CB 1.137 20.265 19.000 0.213 0.000 1.290 669 A HN 1.574 nan 8.150 nan 0.000 0.414 670 V N 1.694 121.714 119.914 0.176 0.000 2.655 670 V HA 0.148 4.289 4.120 0.034 0.000 0.300 670 V C 1.122 177.315 176.094 0.164 0.000 1.044 670 V CA 0.134 62.528 62.300 0.157 0.000 1.095 670 V CB 0.630 32.531 31.823 0.129 0.000 0.952 670 V HN 0.844 nan 8.190 nan 0.000 0.485 671 R N 3.799 124.393 120.500 0.157 0.000 2.537 671 R HA 0.074 4.434 4.340 0.034 0.000 0.280 671 R C 0.081 176.478 176.300 0.161 0.000 1.058 671 R CA 0.028 56.224 56.100 0.159 0.000 1.057 671 R CB 0.039 30.416 30.300 0.128 0.000 0.973 671 R HN 0.890 nan 8.270 nan 0.000 0.438 672 D N 1.150 121.646 120.400 0.160 0.000 2.907 672 D HA -0.137 4.524 4.640 0.034 0.000 0.226 672 D C -0.203 176.207 176.300 0.184 0.000 1.141 672 D CA 1.580 55.670 54.000 0.151 0.000 0.779 672 D CB -1.179 39.704 40.800 0.138 0.000 1.095 672 D HN 0.770 nan 8.370 nan 0.000 0.430 673 G N -0.951 107.940 108.800 0.152 0.000 2.932 673 G HA2 0.503 4.484 3.960 0.034 0.000 0.283 673 G HA3 0.503 4.484 3.960 0.034 0.000 0.283 673 G C 1.065 176.019 174.900 0.090 0.000 1.336 673 G CA 0.163 45.324 45.100 0.100 0.000 1.056 673 G HN 0.128 nan 8.290 nan 0.000 0.522 674 S N -1.300 114.428 115.700 0.047 0.000 2.423 674 S HA -0.110 4.381 4.470 0.034 0.000 0.231 674 S C 2.033 176.683 174.600 0.084 0.000 1.014 674 S CA 2.021 60.265 58.200 0.074 0.000 0.965 674 S CB -0.489 62.742 63.200 0.050 0.000 0.785 674 S HN 0.444 nan 8.310 nan 0.000 0.495 675 T N 2.591 117.187 114.554 0.070 0.000 2.737 675 T HA 0.004 4.375 4.350 0.034 0.000 0.265 675 T C 1.729 176.627 174.700 0.330 0.000 1.038 675 T CA 1.503 63.695 62.100 0.153 0.000 1.144 675 T CB -0.442 68.501 68.868 0.126 0.000 0.866 675 T HN 0.413 nan 8.240 nan 0.000 0.434 676 M N 0.969 120.726 119.600 0.262 0.000 2.082 676 M HA -0.191 4.310 4.480 0.034 0.000 0.258 676 M C 2.161 178.506 176.300 0.074 0.000 1.069 676 M CA 1.799 57.267 55.300 0.280 0.000 1.102 676 M CB -0.575 32.168 32.600 0.239 0.000 1.336 676 M HN 0.204 nan 8.290 nan 0.000 0.404 677 T N 0.355 114.923 114.554 0.023 0.000 2.867 677 T HA -0.156 4.215 4.350 0.034 0.000 0.268 677 T C 1.294 175.922 174.700 -0.120 0.000 1.057 677 T CA 1.467 63.505 62.100 -0.103 0.000 1.136 677 T CB -0.551 68.309 68.868 -0.013 0.000 0.874 677 T HN 0.520 nan 8.240 nan 0.000 0.466 678 F N 1.250 121.103 119.950 -0.161 0.000 2.095 678 F HA -0.132 4.415 4.527 0.034 0.000 0.298 678 F C 1.652 177.225 175.800 -0.379 0.000 1.104 678 F CA 1.352 59.183 58.000 -0.282 0.000 1.232 678 F CB -0.457 38.312 39.000 -0.385 0.000 0.987 678 F HN 0.102 nan 8.300 nan 0.000 0.475 679 F N 0.793 120.730 119.950 -0.022 0.000 2.146 679 F HA -0.087 4.461 4.527 0.035 0.000 0.298 679 F C 2.521 178.062 175.800 -0.432 0.000 1.096 679 F CA 1.771 59.736 58.000 -0.058 0.000 1.275 679 F CB -0.889 38.300 39.000 0.315 0.000 1.008 679 F HN -0.117 nan 8.300 nan 0.000 0.480 680 K N 0.348 120.229 120.400 -0.866 0.000 2.152 680 K HA -0.175 4.166 4.320 0.034 0.000 0.206 680 K C 1.630 177.834 176.600 -0.660 0.000 1.048 680 K CA 1.304 56.678 56.287 -1.521 0.000 0.933 680 K CB 0.071 31.735 32.500 -1.394 0.000 0.721 680 K HN 0.041 nan 8.250 nan 0.000 0.447 681 K N 0.250 120.377 120.400 -0.455 0.000 2.367 681 K HA 0.079 4.419 4.320 0.034 0.000 0.194 681 K C 0.522 176.946 176.600 -0.294 0.000 1.027 681 K CA 0.010 56.117 56.287 -0.301 0.000 1.075 681 K CB 0.762 33.122 32.500 -0.233 0.000 0.845 681 K HN -0.009 nan 8.250 nan 0.000 0.529 682 S N 1.311 116.783 115.700 -0.381 0.000 2.560 682 S HA 0.064 4.555 4.470 0.034 0.000 0.284 682 S C 0.687 175.201 174.600 -0.144 0.000 1.327 682 S CA 0.141 58.131 58.200 -0.350 0.000 1.055 682 S CB 0.581 63.550 63.200 -0.384 0.000 0.868 682 S HN 0.136 nan 8.310 nan 0.000 0.506 683 K N 3.193 123.521 120.400 -0.120 0.000 2.414 683 K HA 0.319 4.659 4.320 0.034 0.000 0.204 683 K C -0.436 176.130 176.600 -0.055 0.000 1.026 683 K CA -0.023 56.225 56.287 -0.065 0.000 1.108 683 K CB 0.282 32.741 32.500 -0.068 0.000 0.855 683 K HN 0.568 nan 8.250 nan 0.000 0.517 684 I N 1.252 121.785 120.570 -0.062 0.000 2.371 684 I HA -0.011 4.180 4.170 0.034 0.000 0.290 684 I C 1.241 177.286 176.117 -0.120 0.000 1.028 684 I CA -0.081 61.146 61.300 -0.121 0.000 1.345 684 I CB 1.716 39.590 38.000 -0.210 0.000 1.407 684 I HN 0.084 nan 8.210 nan 0.000 0.501 685 S N 3.229 118.862 115.700 -0.112 0.000 2.368 685 S HA -0.216 4.274 4.470 0.034 0.000 0.226 685 S C 1.944 176.522 174.600 -0.037 0.000 1.044 685 S CA 2.176 60.344 58.200 -0.053 0.000 1.062 685 S CB -0.278 62.891 63.200 -0.051 0.000 0.931 685 S HN 0.802 nan 8.310 nan 0.000 0.440 686 T N 1.203 115.671 114.554 -0.143 0.000 2.665 686 T HA -0.128 4.243 4.350 0.034 0.000 0.268 686 T C 1.560 176.348 174.700 0.148 0.000 1.035 686 T CA 1.631 63.685 62.100 -0.077 0.000 1.151 686 T CB -0.473 68.271 68.868 -0.207 0.000 0.862 686 T HN 0.436 nan 8.240 nan 0.000 0.438 687 Y N 1.487 121.902 120.300 0.192 0.000 2.314 687 Y HA 0.093 4.664 4.550 0.035 0.000 0.293 687 Y C 2.380 178.499 175.900 0.365 0.000 1.129 687 Y CA -0.266 58.047 58.100 0.356 0.000 1.201 687 Y CB -0.880 37.692 38.460 0.186 0.000 0.999 687 Y HN 0.375 nan 8.280 nan 0.000 0.541 688 E N 0.552 120.950 120.200 0.331 0.000 2.085 688 E HA -0.246 4.125 4.350 0.034 0.000 0.194 688 E C 2.155 178.945 176.600 0.317 0.000 0.994 688 E CA 1.459 58.036 56.400 0.294 0.000 0.801 688 E CB -0.126 29.671 29.700 0.161 0.000 0.743 688 E HN 0.394 nan 8.360 nan 0.000 0.453 689 K N 0.734 121.283 120.400 0.247 0.000 2.057 689 K HA -0.159 4.182 4.320 0.034 0.000 0.207 689 K C 2.149 178.933 176.600 0.307 0.000 1.049 689 K CA 1.346 57.765 56.287 0.220 0.000 0.931 689 K CB -0.026 32.563 32.500 0.149 0.000 0.714 689 K HN 0.060 nan 8.250 nan 0.000 0.440 690 M N -0.242 119.586 119.600 0.380 0.000 2.117 690 M HA -0.203 4.298 4.480 0.034 0.000 0.262 690 M C 2.111 178.689 176.300 0.465 0.000 1.065 690 M CA 1.657 57.227 55.300 0.451 0.000 1.114 690 M CB -0.476 32.301 32.600 0.295 0.000 1.361 690 M HN 0.435 nan 8.290 nan 0.000 0.408 691 W N 1.172 122.662 121.300 0.317 0.000 2.355 691 W HA -0.222 4.459 4.660 0.036 0.000 0.309 691 W C 2.253 178.877 176.519 0.175 0.000 1.206 691 W CA 1.612 59.106 57.345 0.248 0.000 1.284 691 W CB -0.182 29.434 29.460 0.259 0.000 1.145 691 W HN 0.236 nan 8.180 nan 0.000 0.502 692 A N 0.381 123.223 122.820 0.036 0.000 1.908 692 A HA -0.272 4.069 4.320 0.034 0.000 0.218 692 A C 1.843 179.334 177.584 -0.154 0.000 1.181 692 A CA 1.773 53.737 52.037 -0.122 0.000 0.627 692 A CB -1.549 17.479 19.000 0.047 0.000 0.818 692 A HN 0.470 nan 8.150 nan 0.000 0.445 693 F N 0.161 120.026 119.950 -0.142 0.000 2.075 693 F HA -0.163 4.385 4.527 0.034 0.000 0.297 693 F C 2.378 177.991 175.800 -0.310 0.000 1.113 693 F CA 2.153 60.035 58.000 -0.198 0.000 1.218 693 F CB -0.308 38.592 39.000 -0.167 0.000 0.984 693 F HN 0.148 nan 8.300 nan 0.000 0.472 694 M N -0.729 118.744 119.600 -0.212 0.000 2.108 694 M HA -0.246 4.254 4.480 0.034 0.000 0.261 694 M C 2.512 178.481 176.300 -0.553 0.000 1.066 694 M CA 1.964 57.063 55.300 -0.336 0.000 1.107 694 M CB -0.741 31.789 32.600 -0.116 0.000 1.356 694 M HN 0.271 nan 8.290 nan 0.000 0.406 695 S N 0.065 115.258 115.700 -0.845 0.000 2.402 695 S HA -0.114 4.377 4.470 0.034 0.000 0.229 695 S C 2.024 176.340 174.600 -0.473 0.000 1.021 695 S CA 1.619 59.326 58.200 -0.822 0.000 0.974 695 S CB -0.218 62.300 63.200 -1.137 0.000 0.800 695 S HN 0.623 nan 8.310 nan 0.000 0.484 696 S N 2.167 117.597 115.700 -0.449 0.000 2.383 696 S HA -0.069 4.422 4.470 0.034 0.000 0.227 696 S C 1.394 175.786 174.600 -0.347 0.000 1.026 696 S CA 0.469 58.463 58.200 -0.343 0.000 0.981 696 S CB -0.498 62.504 63.200 -0.329 0.000 0.818 696 S HN 0.747 nan 8.310 nan 0.000 0.472 697 R N 1.304 121.522 120.500 -0.471 0.000 2.935 697 R HA 0.325 4.686 4.340 0.034 0.000 0.354 697 R C 1.114 177.237 176.300 -0.295 0.000 1.206 697 R CA -0.105 55.763 56.100 -0.387 0.000 1.082 697 R CB -0.190 29.814 30.300 -0.495 0.000 1.431 697 R HN 0.523 nan 8.270 nan 0.000 0.582 698 Q N 1.152 120.804 119.800 -0.247 0.000 2.020 698 Q HA -0.242 4.119 4.340 0.034 0.000 0.202 698 Q C 1.324 177.265 176.000 -0.098 0.000 0.982 698 Q CA 1.732 57.435 55.803 -0.167 0.000 0.838 698 Q CB -0.390 28.257 28.738 -0.151 0.000 0.899 698 Q HN 0.337 nan 8.270 nan 0.000 0.423 699 Q N 0.649 120.391 119.800 -0.096 0.000 2.197 699 Q HA -0.233 4.128 4.340 0.034 0.000 0.211 699 Q C 2.079 178.039 176.000 -0.066 0.000 0.993 699 Q CA 2.532 58.295 55.803 -0.067 0.000 0.883 699 Q CB -0.924 27.770 28.738 -0.073 0.000 0.916 699 Q HN 0.704 nan 8.270 nan 0.000 0.418 700 T N -1.803 112.695 114.554 -0.093 0.000 3.082 700 T HA 0.301 4.672 4.350 0.034 0.000 0.235 700 T C 1.836 176.491 174.700 -0.075 0.000 0.991 700 T CA 0.669 62.714 62.100 -0.091 0.000 1.220 700 T CB -0.487 68.319 68.868 -0.103 0.000 0.909 700 T HN 0.217 nan 8.240 nan 0.000 0.424 701 A N 1.311 124.088 122.820 -0.071 0.000 2.024 701 A HA 0.281 4.622 4.320 0.034 0.000 0.220 701 A C 1.119 178.790 177.584 0.145 0.000 1.164 701 A CA 0.739 52.814 52.037 0.064 0.000 0.643 701 A CB -0.893 18.073 19.000 -0.056 0.000 0.806 701 A HN 0.625 nan 8.150 nan 0.000 0.451 702 L N 1.256 122.517 121.223 0.063 0.000 2.264 702 L HA 0.425 4.786 4.340 0.034 0.000 0.289 702 L C -0.021 176.897 176.870 0.080 0.000 1.044 702 L CA -0.867 54.039 54.840 0.111 0.000 0.807 702 L CB 1.401 43.524 42.059 0.107 0.000 1.192 702 L HN 0.216 nan 8.230 nan 0.000 0.425 703 V N 0.986 120.965 119.914 0.108 0.000 2.966 703 V HA 0.447 4.588 4.120 0.034 0.000 0.317 703 V C 1.094 177.239 176.094 0.084 0.000 1.070 703 V CA -0.746 61.593 62.300 0.065 0.000 1.008 703 V CB 1.811 33.668 31.823 0.056 0.000 1.070 703 V HN 0.832 nan 8.190 nan 0.000 0.457 704 R N 1.625 122.164 120.500 0.065 0.000 2.075 704 R HA 0.000 4.361 4.340 0.034 0.000 0.232 704 R C 0.355 176.715 176.300 0.101 0.000 1.126 704 R CA 1.814 57.959 56.100 0.075 0.000 0.963 704 R CB 0.028 30.361 30.300 0.055 0.000 0.858 704 R HN 1.061 nan 8.270 nan 0.000 0.435 705 N N -3.441 115.321 118.700 0.102 0.000 3.020 705 N HA 0.093 4.854 4.740 0.034 0.000 0.248 705 N C -0.222 175.361 175.510 0.122 0.000 1.480 705 N CA -0.460 52.663 53.050 0.123 0.000 0.874 705 N CB 0.802 39.351 38.487 0.105 0.000 1.433 705 N HN -0.247 nan 8.380 nan 0.000 0.530 706 S N -0.516 115.264 115.700 0.134 0.000 2.370 706 S HA -0.150 4.341 4.470 0.034 0.000 0.226 706 S C 0.709 175.383 174.600 0.123 0.000 1.033 706 S CA 1.494 59.776 58.200 0.135 0.000 1.011 706 S CB -0.498 62.788 63.200 0.144 0.000 0.852 706 S HN 0.615 nan 8.310 nan 0.000 0.457 707 D N 0.878 121.342 120.400 0.106 0.000 2.117 707 D HA -0.101 4.559 4.640 0.034 0.000 0.197 707 D C 1.996 178.341 176.300 0.074 0.000 0.987 707 D CA 0.854 54.908 54.000 0.090 0.000 0.829 707 D CB -0.321 40.528 40.800 0.081 0.000 0.961 707 D HN 0.536 nan 8.370 nan 0.000 0.460 708 E N 0.325 120.564 120.200 0.065 0.000 2.077 708 E HA -0.133 4.238 4.350 0.034 0.000 0.193 708 E C 2.103 178.724 176.600 0.034 0.000 0.989 708 E CA 1.199 57.620 56.400 0.036 0.000 0.800 708 E CB -0.174 29.540 29.700 0.024 0.000 0.746 708 E HN 0.238 nan 8.360 nan 0.000 0.452 709 G N 1.276 110.129 108.800 0.088 0.000 2.421 709 G HA2 -0.245 3.736 3.960 0.034 0.000 0.216 709 G HA3 -0.245 3.736 3.960 0.034 0.000 0.216 709 G C 1.593 176.604 174.900 0.185 0.000 1.171 709 G CA 0.966 46.165 45.100 0.164 0.000 0.775 709 G HN 0.245 nan 8.290 nan 0.000 0.543 710 I N 0.225 120.883 120.570 0.146 0.000 2.226 710 I HA -0.181 4.010 4.170 0.034 0.000 0.245 710 I C 3.010 179.185 176.117 0.097 0.000 1.100 710 I CA 0.937 62.315 61.300 0.130 0.000 1.374 710 I CB -0.177 37.889 38.000 0.110 0.000 1.057 710 I HN 0.106 nan 8.210 nan 0.000 0.413 711 Q N 0.408 120.249 119.800 0.068 0.000 2.135 711 Q HA -0.237 4.123 4.340 0.034 0.000 0.204 711 Q C 2.303 178.322 176.000 0.033 0.000 0.981 711 Q CA 1.521 57.349 55.803 0.040 0.000 0.856 711 Q CB -0.434 28.319 28.738 0.024 0.000 0.902 711 Q HN 0.479 nan 8.270 nan 0.000 0.425 712 R N 0.041 120.549 120.500 0.014 0.000 2.081 712 R HA -0.092 4.269 4.340 0.034 0.000 0.235 712 R C 2.270 178.656 176.300 0.144 0.000 1.131 712 R CA 0.990 57.067 56.100 -0.038 0.000 0.960 712 R CB 0.018 30.105 30.300 -0.356 0.000 0.856 712 R HN 0.054 nan 8.270 nan 0.000 0.436 713 V N 1.102 121.172 119.914 0.259 0.000 2.343 713 V HA -0.247 3.893 4.120 0.034 0.000 0.247 713 V C 2.231 178.384 176.094 0.097 0.000 1.051 713 V CA 1.654 64.123 62.300 0.283 0.000 1.036 713 V CB -0.339 31.632 31.823 0.247 0.000 0.654 713 V HN 0.343 nan 8.190 nan 0.000 0.451 714 L N 0.334 121.591 121.223 0.057 0.000 2.156 714 L HA -0.093 4.268 4.340 0.034 0.000 0.208 714 L C 2.456 179.332 176.870 0.011 0.000 1.095 714 L CA 1.937 56.780 54.840 0.005 0.000 0.770 714 L CB -0.602 41.462 42.059 0.010 0.000 0.914 714 L HN 0.593 nan 8.230 nan 0.000 0.439 715 T N -5.582 108.993 114.554 0.035 0.000 3.001 715 T HA 0.114 4.484 4.350 0.034 0.000 0.251 715 T C 0.693 175.422 174.700 0.049 0.000 1.040 715 T CA 0.345 62.463 62.100 0.030 0.000 0.985 715 T CB 0.060 68.939 68.868 0.018 0.000 1.011 715 T HN 0.300 nan 8.240 nan 0.000 0.509 716 T N -1.139 113.469 114.554 0.089 0.000 2.838 716 T HA 0.522 4.893 4.350 0.034 0.000 0.292 716 T C -1.709 173.128 174.700 0.229 0.000 1.113 716 T CA -0.782 61.392 62.100 0.123 0.000 1.008 716 T CB 1.653 70.577 68.868 0.093 0.000 1.259 716 T HN -0.167 nan 8.240 nan 0.000 0.520 717 D N 1.613 122.156 120.400 0.240 0.000 2.551 717 D HA 0.327 4.987 4.640 0.034 0.000 0.223 717 D C -1.285 175.223 176.300 0.348 0.000 1.144 717 D CA 0.443 54.635 54.000 0.321 0.000 1.025 717 D CB -0.655 40.269 40.800 0.206 0.000 1.085 717 D HN 0.516 nan 8.370 nan 0.000 0.506 718 Y N 0.480 120.970 120.300 0.316 0.000 2.441 718 Y HA 0.509 5.080 4.550 0.034 0.000 0.334 718 Y C -1.492 174.597 175.900 0.315 0.000 1.061 718 Y CA -1.061 57.167 58.100 0.213 0.000 1.032 718 Y CB 1.313 39.873 38.460 0.166 0.000 1.266 718 Y HN 0.191 nan 8.280 nan 0.000 0.441 719 A N 5.588 128.232 122.820 -0.294 0.000 2.324 719 A HA 0.696 5.036 4.320 0.034 0.000 0.330 719 A C -2.071 175.261 177.584 -0.420 0.000 1.165 719 A CA -0.695 51.243 52.037 -0.165 0.000 0.813 719 A CB 1.201 20.053 19.000 -0.247 0.000 1.197 719 A HN 0.745 nan 8.150 nan 0.000 0.484 720 L N 3.029 124.202 121.223 -0.085 0.000 2.296 720 L HA 0.442 4.802 4.340 0.034 0.000 0.286 720 L C -0.798 176.083 176.870 0.019 0.000 1.023 720 L CA -0.490 54.348 54.840 -0.003 0.000 0.812 720 L CB 1.117 43.292 42.059 0.194 0.000 1.223 720 L HN 0.565 nan 8.230 nan 0.000 0.421 721 L N 6.404 127.634 121.223 0.012 0.000 2.361 721 L HA 0.369 4.729 4.340 0.034 0.000 0.278 721 L C -0.095 176.824 176.870 0.082 0.000 1.113 721 L CA 0.488 55.353 54.840 0.043 0.000 0.849 721 L CB 0.702 42.792 42.059 0.052 0.000 1.155 721 L HN 0.826 nan 8.230 nan 0.000 0.452 722 M N 2.755 122.392 119.600 0.062 0.000 2.465 722 M HA 0.331 4.832 4.480 0.034 0.000 0.284 722 M C -0.880 175.445 176.300 0.041 0.000 1.212 722 M CA -0.625 54.717 55.300 0.069 0.000 0.910 722 M CB 2.745 35.405 32.600 0.100 0.000 1.725 722 M HN 0.522 nan 8.290 nan 0.000 0.477 723 E N 1.137 121.366 120.200 0.049 0.000 2.392 723 E HA 0.089 4.460 4.350 0.034 0.000 0.264 723 E C 0.832 177.484 176.600 0.086 0.000 1.024 723 E CA 0.254 56.676 56.400 0.037 0.000 0.903 723 E CB 0.937 30.680 29.700 0.072 0.000 0.963 723 E HN 0.765 nan 8.360 nan 0.000 0.432 724 S N 1.609 117.328 115.700 0.032 0.000 2.400 724 S HA -0.236 4.254 4.470 0.034 0.000 0.232 724 S C 1.935 176.618 174.600 0.137 0.000 1.025 724 S CA 1.724 59.956 58.200 0.053 0.000 0.993 724 S CB -0.755 62.436 63.200 -0.015 0.000 0.808 724 S HN 0.710 nan 8.310 nan 0.000 0.478 725 T N 0.548 115.208 114.554 0.176 0.000 2.684 725 T HA -0.092 4.279 4.350 0.034 0.000 0.267 725 T C 2.010 177.062 174.700 0.587 0.000 1.036 725 T CA 1.734 64.043 62.100 0.349 0.000 1.148 725 T CB -1.034 68.105 68.868 0.451 0.000 0.863 725 T HN 0.437 nan 8.240 nan 0.000 0.436 726 S N 1.292 117.274 115.700 0.470 0.000 2.387 726 S HA 0.188 4.679 4.470 0.034 0.000 0.226 726 S C 2.035 176.832 174.600 0.329 0.000 1.026 726 S CA 0.702 59.149 58.200 0.412 0.000 0.972 726 S CB -0.444 62.958 63.200 0.337 0.000 0.814 726 S HN 0.470 nan 8.310 nan 0.000 0.477 727 I N 1.633 122.353 120.570 0.251 0.000 2.226 727 I HA -0.197 3.994 4.170 0.034 0.000 0.245 727 I C 2.701 178.938 176.117 0.201 0.000 1.100 727 I CA 1.324 62.735 61.300 0.186 0.000 1.374 727 I CB -0.351 37.726 38.000 0.129 0.000 1.057 727 I HN 0.365 nan 8.210 nan 0.000 0.413 728 E N 0.631 120.985 120.200 0.258 0.000 2.085 728 E HA -0.305 4.066 4.350 0.034 0.000 0.194 728 E C 2.276 179.069 176.600 0.321 0.000 0.994 728 E CA 1.567 58.133 56.400 0.275 0.000 0.801 728 E CB -0.216 29.668 29.700 0.307 0.000 0.743 728 E HN 0.497 nan 8.360 nan 0.000 0.453 729 Y N 1.070 121.518 120.300 0.246 0.000 2.114 729 Y HA -0.242 4.329 4.550 0.035 0.000 0.284 729 Y C 2.242 178.138 175.900 -0.006 0.000 1.143 729 Y CA 2.145 60.237 58.100 -0.013 0.000 1.135 729 Y CB -0.516 37.757 38.460 -0.312 0.000 0.980 729 Y HN 0.072 nan 8.280 nan 0.000 0.499 730 V N -1.761 118.180 119.914 0.045 0.000 2.427 730 V HA -0.177 3.964 4.120 0.034 0.000 0.248 730 V C 2.096 178.149 176.094 -0.068 0.000 1.051 730 V CA 2.289 64.553 62.300 -0.059 0.000 1.048 730 V CB -1.871 30.004 31.823 0.086 0.000 0.666 730 V HN 0.596 nan 8.190 nan 0.000 0.456 731 T N -3.297 111.258 114.554 0.002 0.000 3.072 731 T HA -0.046 4.324 4.350 0.034 0.000 0.266 731 T C 1.694 176.381 174.700 -0.022 0.000 1.127 731 T CA 0.911 63.013 62.100 0.002 0.000 1.107 731 T CB -0.292 68.597 68.868 0.037 0.000 0.910 731 T HN 0.477 nan 8.240 nan 0.000 0.513 732 Q N 0.317 120.086 119.800 -0.052 0.000 2.319 732 Q HA 0.302 4.663 4.340 0.034 0.000 0.202 732 Q C 1.737 177.669 176.000 -0.113 0.000 0.896 732 Q CA 0.235 56.004 55.803 -0.058 0.000 0.942 732 Q CB 0.377 29.103 28.738 -0.020 0.000 1.083 732 Q HN 0.625 nan 8.270 nan 0.000 0.510 733 R N -0.682 119.721 120.500 -0.162 0.000 2.310 733 R HA 0.154 4.515 4.340 0.034 0.000 0.199 733 R C 0.410 176.648 176.300 -0.103 0.000 0.891 733 R CA -0.013 55.983 56.100 -0.173 0.000 1.060 733 R CB 0.628 30.741 30.300 -0.310 0.000 1.188 733 R HN -0.073 nan 8.270 nan 0.000 0.607 734 N N 0.509 119.160 118.700 -0.080 0.000 2.524 734 N HA 0.092 4.852 4.740 0.034 0.000 0.261 734 N C -0.090 175.399 175.510 -0.035 0.000 0.998 734 N CA -0.346 52.676 53.050 -0.047 0.000 0.915 734 N CB 1.321 39.787 38.487 -0.034 0.000 1.187 734 N HN 0.065 nan 8.380 nan 0.000 0.507 735 c N 1.979 120.561 118.600 -0.031 0.000 2.539 735 c HA 0.132 4.723 4.570 0.034 0.000 0.271 735 c C 1.756 175.832 174.090 -0.024 0.000 1.412 735 c CA -0.277 56.038 56.329 -0.023 0.000 1.729 735 c CB -1.230 41.268 42.510 -0.020 0.000 1.739 735 c HN 0.634 nan 8.230 nan 0.000 0.570 736 N N 0.835 119.517 118.700 -0.030 0.000 2.463 736 N HA 0.154 4.915 4.740 0.034 0.000 0.181 736 N C 0.241 175.719 175.510 -0.054 0.000 1.078 736 N CA 0.564 53.589 53.050 -0.042 0.000 0.902 736 N CB 0.200 38.660 38.487 -0.045 0.000 0.970 736 N HN 0.519 nan 8.380 nan 0.000 0.451 737 L N -0.350 120.852 121.223 -0.035 0.000 2.344 737 L HA 0.449 4.809 4.340 0.034 0.000 0.272 737 L C 0.388 177.257 176.870 -0.001 0.000 1.035 737 L CA -0.316 54.510 54.840 -0.024 0.000 0.807 737 L CB 2.046 44.105 42.059 -0.000 0.000 1.237 737 L HN -0.190 nan 8.230 nan 0.000 0.442 738 T N 0.540 115.104 114.554 0.017 0.000 2.894 738 T HA 0.199 4.570 4.350 0.034 0.000 0.309 738 T C -1.168 173.569 174.700 0.061 0.000 1.208 738 T CA -0.520 61.602 62.100 0.036 0.000 1.016 738 T CB 1.877 70.764 68.868 0.032 0.000 1.192 738 T HN 0.627 nan 8.240 nan 0.000 0.491 739 Q N 2.625 122.459 119.800 0.056 0.000 2.327 739 Q HA 0.519 4.879 4.340 0.034 0.000 0.254 739 Q C -0.822 175.210 176.000 0.053 0.000 0.952 739 Q CA -0.214 55.622 55.803 0.056 0.000 0.884 739 Q CB 0.525 29.291 28.738 0.046 0.000 1.224 739 Q HN 0.591 nan 8.270 nan 0.000 0.422 740 I N 4.042 124.642 120.570 0.050 0.000 2.362 740 I HA 0.457 4.647 4.170 0.034 0.000 0.289 740 I C 0.559 176.686 176.117 0.017 0.000 0.994 740 I CA -0.121 61.201 61.300 0.037 0.000 1.158 740 I CB 1.229 39.251 38.000 0.037 0.000 1.315 740 I HN 0.991 nan 8.210 nan 0.000 0.451 741 G N 4.357 113.165 108.800 0.014 0.000 2.750 741 G HA2 -0.086 3.894 3.960 0.034 0.000 0.228 741 G HA3 -0.086 3.894 3.960 0.034 0.000 0.228 741 G C 0.012 174.915 174.900 0.006 0.000 1.367 741 G CA -0.347 44.758 45.100 0.009 0.000 0.871 741 G HN 0.942 nan 8.290 nan 0.000 0.560 742 G N -1.626 107.175 108.800 0.002 0.000 2.641 742 G HA2 0.675 4.655 3.960 0.034 0.000 0.239 742 G HA3 0.675 4.655 3.960 0.034 0.000 0.239 742 G C -0.495 174.391 174.900 -0.024 0.000 1.402 742 G CA -0.601 44.494 45.100 -0.008 0.000 1.046 742 G HN 0.927 nan 8.290 nan 0.000 0.565 743 L N 0.074 121.273 121.223 -0.040 0.000 2.305 743 L HA 0.376 4.736 4.340 0.034 0.000 0.281 743 L C 1.394 178.214 176.870 -0.084 0.000 1.085 743 L CA 0.084 54.878 54.840 -0.077 0.000 0.813 743 L CB 1.553 43.559 42.059 -0.088 0.000 1.157 743 L HN 0.427 nan 8.230 nan 0.000 0.436 744 I N 1.372 121.851 120.570 -0.150 0.000 2.876 744 I HA -0.031 4.160 4.170 0.034 0.000 0.264 744 I C 0.125 176.127 176.117 -0.192 0.000 1.204 744 I CA 0.543 61.741 61.300 -0.169 0.000 1.485 744 I CB 0.009 37.783 38.000 -0.377 0.000 1.103 744 I HN 0.760 nan 8.210 nan 0.000 0.446 745 D N -1.418 118.827 120.400 -0.258 0.000 2.759 745 D HA 0.316 4.976 4.640 0.034 0.000 0.321 745 D C -0.824 175.371 176.300 -0.176 0.000 1.267 745 D CA -0.635 53.245 54.000 -0.200 0.000 0.933 745 D CB 1.598 42.228 40.800 -0.284 0.000 1.431 745 D HN -0.224 nan 8.370 nan 0.000 0.504 746 S N -1.067 114.545 115.700 -0.147 0.000 2.668 746 S HA 0.639 5.129 4.470 0.034 0.000 0.277 746 S C -1.273 173.231 174.600 -0.160 0.000 1.170 746 S CA -0.704 57.406 58.200 -0.150 0.000 0.994 746 S CB 0.330 63.464 63.200 -0.111 0.000 1.051 746 S HN 0.710 nan 8.310 nan 0.000 0.484 747 K N 2.219 122.492 120.400 -0.212 0.000 2.454 747 K HA 0.790 5.130 4.320 0.034 0.000 0.279 747 K C -0.379 176.027 176.600 -0.323 0.000 1.020 747 K CA -1.242 54.904 56.287 -0.234 0.000 0.850 747 K CB 0.699 33.066 32.500 -0.223 0.000 1.529 747 K HN 0.653 nan 8.250 nan 0.000 0.390 748 G N -0.157 108.425 108.800 -0.364 0.000 2.642 748 G HA2 0.583 4.563 3.960 0.034 0.000 0.293 748 G HA3 0.583 4.563 3.960 0.034 0.000 0.293 748 G C -1.893 172.708 174.900 -0.499 0.000 1.341 748 G CA -0.600 44.225 45.100 -0.459 0.000 0.916 748 G HN 0.291 nan 8.290 nan 0.000 0.474 749 Y N -0.213 119.777 120.300 -0.517 0.000 2.308 749 Y HA 0.657 5.226 4.550 0.031 0.000 0.329 749 Y C 0.931 176.353 175.900 -0.797 0.000 1.111 749 Y CA -0.709 56.997 58.100 -0.657 0.000 1.179 749 Y CB 1.925 39.866 38.460 -0.864 0.000 1.201 749 Y HN 0.701 nan 8.280 nan 0.000 0.483 750 G N 0.860 109.557 108.800 -0.172 0.000 2.605 750 G HA2 0.541 4.522 3.960 0.034 0.000 0.296 750 G HA3 0.541 4.522 3.960 0.034 0.000 0.296 750 G C -1.633 173.587 174.900 0.533 0.000 1.304 750 G CA -0.912 44.283 45.100 0.159 0.000 0.941 750 G HN 0.416 nan 8.290 nan 0.000 0.475 751 V N 0.563 120.792 119.914 0.524 0.000 2.508 751 V HA 0.498 4.639 4.120 0.034 0.000 0.281 751 V C 1.207 177.429 176.094 0.213 0.000 1.041 751 V CA 0.223 62.722 62.300 0.331 0.000 1.016 751 V CB 0.961 32.906 31.823 0.203 0.000 0.984 751 V HN 0.897 nan 8.190 nan 0.000 0.478 752 G N 3.425 112.244 108.800 0.031 0.000 2.377 752 G HA2 0.630 4.611 3.960 0.034 0.000 0.299 752 G HA3 0.630 4.611 3.960 0.034 0.000 0.299 752 G C -0.107 174.662 174.900 -0.218 0.000 1.150 752 G CA 0.031 44.971 45.100 -0.267 0.000 0.847 752 G HN 0.872 nan 8.290 nan 0.000 0.501 753 T N -0.146 114.252 114.554 -0.259 0.000 2.896 753 T HA 0.711 5.082 4.350 0.034 0.000 0.297 753 T C -3.157 171.382 174.700 -0.269 0.000 1.108 753 T CA -1.920 60.052 62.100 -0.213 0.000 1.004 753 T CB 2.508 71.310 68.868 -0.109 0.000 1.159 753 T HN 0.241 nan 8.240 nan 0.000 0.499 754 P HA 0.266 nan 4.420 nan 0.000 0.269 754 P C 0.056 177.238 177.300 -0.196 0.000 1.209 754 P CA -0.494 62.398 63.100 -0.345 0.000 0.776 754 P CB 0.208 31.483 31.700 -0.710 0.000 0.876 755 I N 1.744 122.230 120.570 -0.140 0.000 2.826 755 I HA -0.054 4.137 4.170 0.034 0.000 0.295 755 I C 1.647 177.754 176.117 -0.016 0.000 1.213 755 I CA 1.540 62.797 61.300 -0.071 0.000 1.436 755 I CB -0.644 37.324 38.000 -0.053 0.000 1.348 755 I HN 0.762 nan 8.210 nan 0.000 0.570 756 G N 3.929 112.720 108.800 -0.016 0.000 2.176 756 G HA2 -0.290 3.691 3.960 0.034 0.000 0.253 756 G HA3 -0.290 3.691 3.960 0.034 0.000 0.253 756 G C 0.492 175.392 174.900 0.001 0.000 0.979 756 G CA 0.289 45.390 45.100 0.002 0.000 0.641 756 G HN 0.731 nan 8.290 nan 0.000 0.530 757 S N 1.528 117.221 115.700 -0.012 0.000 2.563 757 S HA 0.366 4.856 4.470 0.034 0.000 0.294 757 S C 0.093 174.678 174.600 -0.024 0.000 1.279 757 S CA 0.089 58.291 58.200 0.004 0.000 1.069 757 S CB 1.013 64.218 63.200 0.007 0.000 0.828 757 S HN 0.290 nan 8.310 nan 0.000 0.497 758 P HA 0.041 nan 4.420 nan 0.000 0.245 758 P C 0.049 177.133 177.300 -0.360 0.000 1.212 758 P CA 0.679 63.635 63.100 -0.241 0.000 0.774 758 P CB -0.089 31.400 31.700 -0.351 0.000 0.999 759 Y N -0.831 119.440 120.300 -0.048 0.000 2.507 759 Y HA 0.196 4.764 4.550 0.029 0.000 0.263 759 Y C 2.722 178.609 175.900 -0.021 0.000 1.093 759 Y CA -0.134 57.938 58.100 -0.047 0.000 1.285 759 Y CB -0.356 38.035 38.460 -0.115 0.000 1.115 759 Y HN -0.205 nan 8.280 nan 0.000 0.533 760 R N 1.256 121.816 120.500 0.101 0.000 2.083 760 R HA -0.174 4.187 4.340 0.034 0.000 0.237 760 R C 0.947 177.293 176.300 0.076 0.000 1.137 760 R CA 2.155 58.300 56.100 0.076 0.000 0.951 760 R CB -0.501 29.822 30.300 0.039 0.000 0.851 760 R HN 0.309 nan 8.270 nan 0.000 0.434 761 D N 0.512 120.943 120.400 0.051 0.000 2.144 761 D HA -0.118 4.543 4.640 0.034 0.000 0.199 761 D C 1.895 178.232 176.300 0.062 0.000 0.984 761 D CA 1.113 55.141 54.000 0.047 0.000 0.834 761 D CB -0.039 40.775 40.800 0.024 0.000 0.955 761 D HN 0.321 nan 8.370 nan 0.000 0.465 762 K N 0.290 120.733 120.400 0.070 0.000 2.097 762 K HA -0.045 4.295 4.320 0.034 0.000 0.205 762 K C 2.135 178.809 176.600 0.123 0.000 1.050 762 K CA 0.462 56.807 56.287 0.095 0.000 0.938 762 K CB 0.193 32.763 32.500 0.116 0.000 0.718 762 K HN 0.122 nan 8.250 nan 0.000 0.442 763 I N 1.187 121.841 120.570 0.140 0.000 2.252 763 I HA -0.222 3.968 4.170 0.034 0.000 0.245 763 I C 2.137 178.326 176.117 0.120 0.000 1.102 763 I CA 1.519 62.902 61.300 0.138 0.000 1.385 763 I CB -1.185 36.896 38.000 0.135 0.000 1.064 763 I HN 0.184 nan 8.210 nan 0.000 0.414 764 T N 1.608 116.229 114.554 0.111 0.000 2.684 764 T HA -0.157 4.213 4.350 0.034 0.000 0.267 764 T C 2.036 176.788 174.700 0.087 0.000 1.036 764 T CA 1.444 63.606 62.100 0.103 0.000 1.148 764 T CB -0.254 68.666 68.868 0.087 0.000 0.863 764 T HN 0.213 nan 8.240 nan 0.000 0.436 765 I N 1.035 121.650 120.570 0.076 0.000 2.226 765 I HA -0.172 4.018 4.170 0.034 0.000 0.245 765 I C 2.826 178.982 176.117 0.065 0.000 1.100 765 I CA 1.106 62.444 61.300 0.063 0.000 1.374 765 I CB -0.405 37.628 38.000 0.055 0.000 1.057 765 I HN 0.188 nan 8.210 nan 0.000 0.413 766 A N 0.806 123.670 122.820 0.074 0.000 1.933 766 A HA -0.159 4.182 4.320 0.034 0.000 0.218 766 A C 2.297 179.920 177.584 0.066 0.000 1.175 766 A CA 1.417 53.493 52.037 0.065 0.000 0.628 766 A CB -0.773 18.269 19.000 0.070 0.000 0.814 766 A HN 0.374 nan 8.150 nan 0.000 0.444 767 I N -0.335 120.288 120.570 0.088 0.000 2.226 767 I HA -0.260 3.931 4.170 0.034 0.000 0.245 767 I C 2.343 178.520 176.117 0.100 0.000 1.100 767 I CA 1.093 62.459 61.300 0.111 0.000 1.374 767 I CB -0.276 37.824 38.000 0.167 0.000 1.057 767 I HN 0.301 nan 8.210 nan 0.000 0.413 768 L N -0.006 121.267 121.223 0.084 0.000 2.046 768 L HA -0.266 4.095 4.340 0.034 0.000 0.208 768 L C 2.670 179.574 176.870 0.056 0.000 1.077 768 L CA 1.390 56.270 54.840 0.067 0.000 0.747 768 L CB -0.647 41.444 42.059 0.055 0.000 0.896 768 L HN 0.372 nan 8.230 nan 0.000 0.432 769 Q N 0.518 120.349 119.800 0.052 0.000 2.030 769 Q HA -0.229 4.132 4.340 0.034 0.000 0.204 769 Q C 2.386 178.412 176.000 0.043 0.000 0.986 769 Q CA 1.701 57.529 55.803 0.041 0.000 0.843 769 Q CB -0.099 28.660 28.738 0.036 0.000 0.904 769 Q HN 0.504 nan 8.270 nan 0.000 0.420 770 L N 0.538 121.790 121.223 0.049 0.000 2.083 770 L HA -0.230 4.131 4.340 0.034 0.000 0.209 770 L C 2.805 179.717 176.870 0.071 0.000 1.083 770 L CA 1.562 56.432 54.840 0.051 0.000 0.752 770 L CB -0.600 41.485 42.059 0.043 0.000 0.899 770 L HN 0.433 nan 8.230 nan 0.000 0.433 771 Q N 0.751 120.600 119.800 0.083 0.000 2.020 771 Q HA -0.254 4.107 4.340 0.034 0.000 0.202 771 Q C 1.969 178.006 176.000 0.061 0.000 0.982 771 Q CA 1.950 57.806 55.803 0.088 0.000 0.838 771 Q CB -0.073 28.718 28.738 0.088 0.000 0.899 771 Q HN 0.534 nan 8.270 nan 0.000 0.423 772 E N 0.309 120.537 120.200 0.047 0.000 2.153 772 E HA -0.182 4.188 4.350 0.034 0.000 0.194 772 E C 1.693 178.310 176.600 0.027 0.000 0.988 772 E CA 1.192 57.610 56.400 0.031 0.000 0.811 772 E CB 0.048 29.764 29.700 0.027 0.000 0.746 772 E HN 0.498 nan 8.360 nan 0.000 0.466 773 E N -0.600 119.620 120.200 0.034 0.000 2.511 773 E HA 0.000 4.371 4.350 0.034 0.000 0.196 773 E C 1.009 177.632 176.600 0.038 0.000 1.066 773 E CA 0.293 56.711 56.400 0.031 0.000 0.871 773 E CB 0.335 30.053 29.700 0.030 0.000 0.863 773 E HN 0.391 nan 8.360 nan 0.000 0.520 774 G N 2.028 110.858 108.800 0.051 0.000 2.179 774 G HA2 -0.375 3.606 3.960 0.034 0.000 0.260 774 G HA3 -0.375 3.606 3.960 0.034 0.000 0.260 774 G C 1.056 176.027 174.900 0.118 0.000 0.977 774 G CA 0.819 45.963 45.100 0.074 0.000 0.641 774 G HN 0.226 nan 8.290 nan 0.000 0.533 775 K N 0.433 120.887 120.400 0.091 0.000 2.097 775 K HA 0.252 4.593 4.320 0.034 0.000 0.205 775 K C 2.503 179.166 176.600 0.105 0.000 1.050 775 K CA 1.591 57.927 56.287 0.081 0.000 0.938 775 K CB -0.360 32.166 32.500 0.044 0.000 0.718 775 K HN 0.473 nan 8.250 nan 0.000 0.442 776 L N -0.111 121.194 121.223 0.137 0.000 2.056 776 L HA -0.192 4.168 4.340 0.034 0.000 0.207 776 L C 2.657 179.676 176.870 0.249 0.000 1.078 776 L CA 1.547 56.507 54.840 0.201 0.000 0.749 776 L CB -0.776 41.428 42.059 0.241 0.000 0.901 776 L HN 0.450 nan 8.230 nan 0.000 0.433 777 H N 0.548 119.691 119.070 0.122 0.000 2.321 777 H HA -0.182 4.393 4.556 0.032 0.000 0.300 777 H C 2.300 177.695 175.328 0.111 0.000 1.087 777 H CA 1.889 57.995 56.048 0.096 0.000 1.319 777 H CB 0.081 29.877 29.762 0.056 0.000 1.379 777 H HN 0.271 nan 8.280 nan 0.000 0.501 778 M N -0.205 119.485 119.600 0.151 0.000 2.117 778 M HA -0.199 4.301 4.480 0.034 0.000 0.262 778 M C 2.693 179.046 176.300 0.087 0.000 1.065 778 M CA 1.594 56.947 55.300 0.088 0.000 1.114 778 M CB -0.160 32.501 32.600 0.101 0.000 1.361 778 M HN 0.279 nan 8.290 nan 0.000 0.408 779 M N -0.477 119.212 119.600 0.148 0.000 2.117 779 M HA -0.203 4.298 4.480 0.034 0.000 0.262 779 M C 2.176 178.796 176.300 0.534 0.000 1.065 779 M CA 1.526 56.979 55.300 0.255 0.000 1.114 779 M CB -0.358 32.259 32.600 0.028 0.000 1.361 779 M HN 0.053 nan 8.290 nan 0.000 0.408 780 K N 0.837 121.507 120.400 0.450 0.000 2.026 780 K HA -0.149 4.191 4.320 0.034 0.000 0.208 780 K C 1.662 178.429 176.600 0.279 0.000 1.048 780 K CA 1.534 58.008 56.287 0.313 0.000 0.929 780 K CB -0.065 32.368 32.500 -0.113 0.000 0.713 780 K HN 0.315 nan 8.250 nan 0.000 0.439 781 E N 0.306 120.536 120.200 0.049 0.000 2.118 781 E HA -0.236 4.135 4.350 0.034 0.000 0.195 781 E C 1.965 178.621 176.600 0.094 0.000 0.992 781 E CA 1.199 57.615 56.400 0.027 0.000 0.804 781 E CB -0.075 29.569 29.700 -0.094 0.000 0.741 781 E HN 0.335 nan 8.360 nan 0.000 0.458 782 K N 0.113 120.548 120.400 0.059 0.000 2.057 782 K HA -0.172 4.168 4.320 0.034 0.000 0.207 782 K C 1.475 177.932 176.600 -0.239 0.000 1.049 782 K CA 1.479 57.669 56.287 -0.162 0.000 0.931 782 K CB -0.053 32.257 32.500 -0.317 0.000 0.714 782 K HN 0.142 nan 8.250 nan 0.000 0.440 783 W N -1.256 120.212 121.300 0.280 0.000 2.996 783 W HA 0.126 4.805 4.660 0.031 0.000 0.270 783 W C 1.563 178.164 176.519 0.136 0.000 1.280 783 W CA -0.696 56.760 57.345 0.186 0.000 1.549 783 W CB 0.201 29.767 29.460 0.176 0.000 1.079 783 W HN 0.143 nan 8.180 nan 0.000 0.629 784 W N 0.761 122.202 121.300 0.234 0.000 2.996 784 W HA 0.176 4.859 4.660 0.038 0.000 0.270 784 W C 1.641 178.230 176.519 0.116 0.000 1.280 784 W CA 0.235 57.707 57.345 0.212 0.000 1.549 784 W CB -0.354 29.191 29.460 0.143 0.000 1.079 784 W HN -0.379 nan 8.180 nan 0.000 0.629 785 R N 1.454 122.094 120.500 0.234 0.000 2.698 785 R HA 0.382 4.742 4.340 0.034 0.000 0.266 785 R C 0.718 177.051 176.300 0.055 0.000 1.026 785 R CA 0.772 56.937 56.100 0.108 0.000 1.102 785 R CB -0.953 29.374 30.300 0.045 0.000 0.978 785 R HN 0.332 nan 8.270 nan 0.000 0.436 786 G N -1.354 107.464 108.800 0.030 0.000 2.750 786 G HA2 0.189 4.170 3.960 0.034 0.000 0.686 786 G HA3 0.189 4.170 3.960 0.034 0.000 0.686 786 G C 0.510 175.392 174.900 -0.030 0.000 1.395 786 G CA 0.795 45.894 45.100 -0.002 0.000 0.918 786 G HN 1.894 nan 8.290 nan 0.000 0.594 787 N N -0.187 118.490 118.700 -0.040 0.000 2.317 787 N HA 0.695 5.456 4.740 0.034 0.000 0.199 787 N C 1.799 177.300 175.510 -0.017 0.000 1.145 787 N CA 1.566 54.603 53.050 -0.023 0.000 0.882 787 N CB 1.054 39.526 38.487 -0.025 0.000 1.113 787 N HN 2.860 nan 8.380 nan 0.000 0.486 788 G N -1.488 107.297 108.800 -0.024 0.000 2.465 788 G HA2 0.316 4.297 3.960 0.034 0.000 0.681 788 G HA3 0.316 4.297 3.960 0.034 0.000 0.681 788 G C -1.156 173.735 174.900 -0.015 0.000 1.340 788 G CA -0.228 44.864 45.100 -0.013 0.000 0.884 788 G HN 0.847 nan 8.290 nan 0.000 0.650 789 c N 1.439 120.034 118.600 -0.009 0.000 2.802 789 c HA 0.876 5.466 4.570 0.034 0.000 0.307 789 c C -1.279 172.811 174.090 0.000 0.000 1.222 789 c CA -0.834 55.490 56.329 -0.007 0.000 1.580 789 c CB 1.207 43.711 42.510 -0.010 0.000 2.119 789 c HN 0.985 nan 8.230 nan 0.000 0.479 790 P HA 0.000 nan 4.420 nan 0.000 0.216 790 P CA 0.000 63.102 63.100 0.004 0.000 0.800 790 P CB 0.000 31.701 31.700 0.002 0.000 0.726