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 2znu_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 RGNGC 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 0.000 177.640 177.584 0.094 0.000 1.274 415 A CA 0.000 52.111 52.037 0.122 0.000 0.836 415 A CB 0.000 19.070 19.000 0.117 0.000 0.831 416 N N -0.116 118.634 118.700 0.082 0.000 2.631 416 N HA 0.068 4.831 4.740 0.039 0.000 0.255 416 N C 0.708 176.252 175.510 0.057 0.000 1.037 416 N CA -0.306 52.780 53.050 0.060 0.000 0.919 416 N CB 0.415 38.927 38.487 0.041 0.000 1.708 416 N HN 0.538 nan 8.380 nan 0.000 0.530 417 R N 1.886 122.419 120.500 0.055 0.000 2.623 417 R HA 0.064 4.427 4.340 0.039 0.000 0.271 417 R C -0.725 175.604 176.300 0.048 0.000 1.043 417 R CA 0.400 56.525 56.100 0.042 0.000 1.083 417 R CB 0.458 30.778 30.300 0.033 0.000 0.974 417 R HN 0.023 nan 8.270 nan 0.000 0.436 418 T N 5.826 120.402 114.554 0.036 0.000 2.851 418 T HA 0.192 4.565 4.350 0.039 0.000 0.298 418 T C 0.316 175.026 174.700 0.016 0.000 0.977 418 T CA -0.365 61.763 62.100 0.047 0.000 1.126 418 T CB 0.432 69.319 68.868 0.032 0.000 0.916 418 T HN 0.387 nan 8.240 nan 0.000 0.529 419 L N 3.896 125.122 121.223 0.006 0.000 2.426 419 L HA 0.383 4.746 4.340 0.039 0.000 0.271 419 L C 0.305 177.146 176.870 -0.048 0.000 1.169 419 L CA -0.416 54.347 54.840 -0.129 0.000 0.836 419 L CB 0.371 42.176 42.059 -0.423 0.000 1.112 419 L HN 0.514 nan 8.230 nan 0.000 0.465 420 I N 3.057 123.572 120.570 -0.091 0.000 2.331 420 I HA 0.237 4.431 4.170 0.039 0.000 0.292 420 I C -0.311 175.748 176.117 -0.096 0.000 0.998 420 I CA -0.462 60.807 61.300 -0.052 0.000 1.267 420 I CB 1.675 39.647 38.000 -0.046 0.000 1.386 420 I HN 0.214 nan 8.210 nan 0.000 0.476 421 V N 5.124 124.998 119.914 -0.066 0.000 2.384 421 V HA 0.278 4.422 4.120 0.039 0.000 0.287 421 V C 0.252 176.268 176.094 -0.130 0.000 1.020 421 V CA -0.512 61.714 62.300 -0.123 0.000 0.850 421 V CB 1.671 33.411 31.823 -0.140 0.000 0.987 421 V HN 0.738 nan 8.190 nan 0.000 0.436 422 T N 3.694 118.162 114.554 -0.144 0.000 2.882 422 T HA 0.605 4.978 4.350 0.039 0.000 0.287 422 T C -0.157 174.428 174.700 -0.192 0.000 0.992 422 T CA 0.197 62.205 62.100 -0.152 0.000 1.076 422 T CB 1.250 70.044 68.868 -0.124 0.000 0.961 422 T HN 0.941 nan 8.240 nan 0.000 0.490 423 T N 3.288 117.699 114.554 -0.237 0.000 2.645 423 T HA 0.718 5.092 4.350 0.039 0.000 0.300 423 T C -1.818 172.696 174.700 -0.309 0.000 1.210 423 T CA -0.625 61.307 62.100 -0.280 0.000 1.034 423 T CB 1.059 69.721 68.868 -0.344 0.000 1.537 423 T HN 0.672 nan 8.240 nan 0.000 0.492 424 I N 1.131 121.499 120.570 -0.337 0.000 2.841 424 I HA 0.498 4.691 4.170 0.039 0.000 0.298 424 I C -1.405 174.543 176.117 -0.282 0.000 1.304 424 I CA -1.149 59.945 61.300 -0.344 0.000 1.019 424 I CB 1.782 39.459 38.000 -0.540 0.000 1.282 424 I HN 0.594 nan 8.210 nan 0.000 0.432 425 L N 5.599 126.689 121.223 -0.222 0.000 2.418 425 L HA 0.376 4.739 4.340 0.039 0.000 0.274 425 L C -0.587 176.238 176.870 -0.076 0.000 1.135 425 L CA 0.443 55.183 54.840 -0.168 0.000 0.870 425 L CB 0.354 42.320 42.059 -0.155 0.000 1.154 425 L HN 0.469 nan 8.230 nan 0.000 0.462 426 E N 2.732 122.913 120.200 -0.032 0.000 2.415 426 E HA 0.191 4.564 4.350 0.039 0.000 0.302 426 E C -1.348 175.281 176.600 0.049 0.000 0.907 426 E CA -0.457 55.992 56.400 0.082 0.000 0.798 426 E CB 1.104 30.907 29.700 0.172 0.000 1.315 426 E HN 0.482 nan 8.360 nan 0.000 0.396 427 E N 5.173 125.313 120.200 -0.100 0.000 2.373 427 E HA 0.179 4.553 4.350 0.039 0.000 0.267 427 E C -1.763 174.254 176.600 -0.972 0.000 1.032 427 E CA -1.649 54.478 56.400 -0.455 0.000 0.889 427 E CB 0.937 30.410 29.700 -0.378 0.000 0.984 427 E HN 0.331 nan 8.360 nan 0.000 0.425 428 P HA 0.014 nan 4.420 nan 0.000 0.263 428 P C -0.086 176.721 177.300 -0.821 0.000 1.448 428 P CA 0.277 62.734 63.100 -1.071 0.000 0.983 428 P CB 0.041 31.047 31.700 -1.156 0.000 1.481 429 Y N 0.083 120.121 120.300 -0.437 0.000 2.163 429 Y HA -0.008 4.564 4.550 0.037 0.000 0.288 429 Y C 1.349 177.052 175.900 -0.328 0.000 1.136 429 Y CA 0.825 58.768 58.100 -0.261 0.000 1.147 429 Y CB -0.336 38.038 38.460 -0.144 0.000 0.987 429 Y HN -0.261 nan 8.280 nan 0.000 0.509 430 V N 1.324 121.158 119.914 -0.133 0.000 2.610 430 V HA 0.372 4.515 4.120 0.039 0.000 0.298 430 V C -0.634 175.359 176.094 -0.170 0.000 1.067 430 V CA -0.963 61.229 62.300 -0.180 0.000 0.894 430 V CB 1.630 33.333 31.823 -0.200 0.000 1.015 430 V HN 0.120 nan 8.190 nan 0.000 0.432 431 M N 3.309 122.829 119.600 -0.133 0.000 2.531 431 M HA 0.552 5.055 4.480 0.039 0.000 0.286 431 M C -1.493 174.801 176.300 -0.010 0.000 1.232 431 M CA -0.619 54.628 55.300 -0.089 0.000 0.877 431 M CB 3.075 35.642 32.600 -0.055 0.000 1.726 431 M HN 0.517 nan 8.290 nan 0.000 0.463 432 Y N 1.477 121.831 120.300 0.089 0.000 2.537 432 Y HA 0.206 4.780 4.550 0.040 0.000 0.339 432 Y C 0.777 176.678 175.900 0.002 0.000 1.066 432 Y CA -0.158 57.950 58.100 0.014 0.000 1.357 432 Y CB 0.337 38.784 38.460 -0.021 0.000 1.175 432 Y HN 0.502 nan 8.280 nan 0.000 0.525 433 R N 4.120 124.706 120.500 0.144 0.000 2.640 433 R HA 0.044 4.407 4.340 0.039 0.000 0.270 433 R C -0.667 175.666 176.300 0.054 0.000 1.024 433 R CA 0.004 56.160 56.100 0.094 0.000 1.085 433 R CB 0.418 30.754 30.300 0.061 0.000 0.963 433 R HN 0.622 nan 8.270 nan 0.000 0.426 434 K N 1.773 122.203 120.400 0.050 0.000 2.156 434 K HA 0.268 4.611 4.320 0.039 0.000 0.271 434 K C -0.775 175.823 176.600 -0.004 0.000 0.995 434 K CA -0.394 55.902 56.287 0.015 0.000 0.890 434 K CB 1.924 34.441 32.500 0.028 0.000 1.073 434 K HN 0.424 nan 8.250 nan 0.000 0.454 435 S N 1.165 116.846 115.700 -0.032 0.000 2.533 435 S HA 0.136 4.629 4.470 0.039 0.000 0.271 435 S C -0.428 174.144 174.600 -0.047 0.000 1.143 435 S CA -0.709 57.469 58.200 -0.038 0.000 0.891 435 S CB 1.190 64.356 63.200 -0.056 0.000 1.105 435 S HN 0.588 nan 8.310 nan 0.000 0.468 436 D N 2.003 122.382 120.400 -0.035 0.000 2.310 436 D HA 0.039 4.703 4.640 0.039 0.000 0.212 436 D C 0.661 176.934 176.300 -0.045 0.000 0.965 436 D CA 1.185 55.164 54.000 -0.034 0.000 0.879 436 D CB 0.078 40.864 40.800 -0.023 0.000 0.921 436 D HN 0.659 nan 8.370 nan 0.000 0.510 437 K N 0.036 120.402 120.400 -0.056 0.000 2.238 437 K HA 0.608 4.952 4.320 0.039 0.000 0.239 437 K C -2.934 173.588 176.600 -0.131 0.000 0.987 437 K CA -1.902 54.343 56.287 -0.070 0.000 0.857 437 K CB 1.538 34.010 32.500 -0.047 0.000 1.154 437 K HN -0.345 nan 8.250 nan 0.000 0.439 438 P HA 0.086 nan 4.420 nan 0.000 0.268 438 P C -1.186 175.769 177.300 -0.576 0.000 1.204 438 P CA -0.068 62.810 63.100 -0.370 0.000 0.768 438 P CB 0.415 31.908 31.700 -0.345 0.000 0.842 439 L N 3.950 124.799 121.223 -0.623 0.000 2.329 439 L HA 0.510 4.874 4.340 0.039 0.000 0.279 439 L C -0.355 176.112 176.870 -0.672 0.000 1.014 439 L CA -0.734 53.795 54.840 -0.518 0.000 0.814 439 L CB 0.952 42.849 42.059 -0.269 0.000 1.257 439 L HN 0.383 nan 8.230 nan 0.000 0.424 440 Y N 0.441 120.709 120.300 -0.052 0.000 2.570 440 Y HA 0.681 5.254 4.550 0.038 0.000 0.345 440 Y C 1.018 176.897 175.900 -0.035 0.000 1.014 440 Y CA -0.170 57.903 58.100 -0.046 0.000 1.063 440 Y CB 1.981 40.424 38.460 -0.029 0.000 1.272 440 Y HN 0.784 nan 8.280 nan 0.000 0.477 441 G N 1.473 110.370 108.800 0.162 0.000 2.596 441 G HA2 -0.421 3.563 3.960 0.039 0.000 0.295 441 G HA3 -0.421 3.563 3.960 0.039 0.000 0.295 441 G C 0.643 175.617 174.900 0.123 0.000 1.240 441 G CA 0.876 46.053 45.100 0.128 0.000 0.985 441 G HN 0.878 nan 8.290 nan 0.000 0.555 442 N N 0.872 119.669 118.700 0.161 0.000 2.364 442 N HA -0.050 4.713 4.740 0.039 0.000 0.183 442 N C 1.305 176.926 175.510 0.185 0.000 1.022 442 N CA 0.930 54.139 53.050 0.265 0.000 0.883 442 N CB -0.109 38.496 38.487 0.197 0.000 0.965 442 N HN 0.476 nan 8.380 nan 0.000 0.438 443 D N 0.830 121.271 120.400 0.069 0.000 2.309 443 D HA -0.077 4.586 4.640 0.039 0.000 0.212 443 D C 1.562 177.826 176.300 -0.060 0.000 0.968 443 D CA 0.661 54.674 54.000 0.021 0.000 0.882 443 D CB -0.025 40.776 40.800 0.001 0.000 0.918 443 D HN 0.276 nan 8.370 nan 0.000 0.503 444 R N -0.659 119.721 120.500 -0.200 0.000 2.189 444 R HA 0.012 4.376 4.340 0.039 0.000 0.223 444 R C 0.265 176.334 176.300 -0.384 0.000 1.092 444 R CA 0.445 56.323 56.100 -0.369 0.000 0.989 444 R CB 0.026 29.968 30.300 -0.597 0.000 0.876 444 R HN 0.158 nan 8.270 nan 0.000 0.457 445 F N 0.552 120.553 119.950 0.085 0.000 2.458 445 F HA 0.280 4.832 4.527 0.040 0.000 0.330 445 F C 0.383 176.185 175.800 0.003 0.000 1.082 445 F CA -1.052 56.956 58.000 0.015 0.000 0.995 445 F CB 1.495 40.475 39.000 -0.033 0.000 1.170 445 F HN -0.050 nan 8.300 nan 0.000 0.478 446 E N 0.732 121.017 120.200 0.142 0.000 2.449 446 E HA 0.857 5.230 4.350 0.039 0.000 0.278 446 E C -0.707 175.723 176.600 -0.283 0.000 0.992 446 E CA -1.319 55.097 56.400 0.028 0.000 0.807 446 E CB 2.476 32.276 29.700 0.168 0.000 1.350 446 E HN 0.929 nan 8.360 nan 0.000 0.462 447 G N -0.326 108.015 108.800 -0.765 0.000 2.353 447 G HA2 -0.159 3.824 3.960 0.039 0.000 0.424 447 G HA3 -0.159 3.824 3.960 0.039 0.000 0.424 447 G C -0.470 173.559 174.900 -1.453 0.000 1.320 447 G CA -0.312 43.812 45.100 -1.626 0.000 0.995 447 G HN 0.691 nan 8.290 nan 0.000 0.580 448 Y N -0.154 119.197 120.300 -1.581 0.000 2.114 448 Y HA -0.210 4.360 4.550 0.035 0.000 0.282 448 Y C 3.024 178.750 175.900 -0.291 0.000 1.165 448 Y CA 3.279 60.983 58.100 -0.660 0.000 1.148 448 Y CB -0.347 38.067 38.460 -0.076 0.000 0.972 448 Y HN 0.573 nan 8.280 nan 0.000 0.504 449 C N -0.210 119.055 119.300 -0.059 0.000 2.446 449 C HA -0.093 4.390 4.460 0.039 0.000 0.279 449 C C 2.629 177.468 174.990 -0.252 0.000 1.366 449 C CA 0.347 59.286 59.018 -0.130 0.000 1.763 449 C CB -1.299 26.411 27.740 -0.050 0.000 1.929 449 C HN 0.583 nan 8.230 nan 0.000 0.509 450 L N 0.794 121.875 121.223 -0.236 0.000 2.109 450 L HA -0.065 4.298 4.340 0.039 0.000 0.207 450 L C 2.155 178.949 176.870 -0.127 0.000 1.086 450 L CA 1.964 56.711 54.840 -0.155 0.000 0.760 450 L CB -1.531 40.489 42.059 -0.065 0.000 0.910 450 L HN 0.308 nan 8.230 nan 0.000 0.437 451 D N -0.157 120.160 120.400 -0.138 0.000 2.097 451 D HA -0.186 4.477 4.640 0.039 0.000 0.195 451 D C 2.178 178.367 176.300 -0.186 0.000 0.989 451 D CA 0.804 54.761 54.000 -0.073 0.000 0.827 451 D CB -0.191 40.644 40.800 0.057 0.000 0.966 451 D HN 0.079 nan 8.370 nan 0.000 0.456 452 L N 0.611 121.621 121.223 -0.355 0.000 1.990 452 L HA -0.175 4.188 4.340 0.039 0.000 0.213 452 L C 2.138 178.845 176.870 -0.271 0.000 1.072 452 L CA 1.489 56.104 54.840 -0.374 0.000 0.755 452 L CB -0.863 40.857 42.059 -0.564 0.000 0.889 452 L HN 0.065 nan 8.230 nan 0.000 0.432 453 L N -0.356 120.691 121.223 -0.293 0.000 2.042 453 L HA -0.218 4.146 4.340 0.039 0.000 0.210 453 L C 2.529 179.213 176.870 -0.309 0.000 1.076 453 L CA 2.093 56.729 54.840 -0.339 0.000 0.749 453 L CB -0.980 40.783 42.059 -0.493 0.000 0.893 453 L HN 0.325 nan 8.230 nan 0.000 0.432 454 K N -0.026 120.276 120.400 -0.164 0.000 2.032 454 K HA -0.174 4.170 4.320 0.039 0.000 0.209 454 K C 2.022 178.572 176.600 -0.083 0.000 1.048 454 K CA 1.711 57.985 56.287 -0.021 0.000 0.927 454 K CB -0.326 32.202 32.500 0.046 0.000 0.712 454 K HN 0.406 nan 8.250 nan 0.000 0.441 455 E N 0.380 120.522 120.200 -0.098 0.000 2.077 455 E HA -0.173 4.200 4.350 0.039 0.000 0.193 455 E C 2.136 178.675 176.600 -0.100 0.000 0.989 455 E CA 1.257 57.606 56.400 -0.085 0.000 0.800 455 E CB -0.259 29.396 29.700 -0.076 0.000 0.746 455 E HN 0.341 nan 8.360 nan 0.000 0.452 456 L N 1.260 122.414 121.223 -0.115 0.000 2.083 456 L HA -0.188 4.175 4.340 0.039 0.000 0.209 456 L C 2.751 179.480 176.870 -0.235 0.000 1.083 456 L CA 1.546 56.348 54.840 -0.064 0.000 0.752 456 L CB -0.600 41.481 42.059 0.037 0.000 0.899 456 L HN 0.158 nan 8.230 nan 0.000 0.433 457 S N -0.782 114.596 115.700 -0.536 0.000 2.406 457 S HA -0.150 4.343 4.470 0.039 0.000 0.228 457 S C 1.553 175.841 174.600 -0.520 0.000 1.020 457 S CA 1.299 58.815 58.200 -1.141 0.000 0.965 457 S CB -0.599 62.134 63.200 -0.778 0.000 0.798 457 S HN 0.492 nan 8.310 nan 0.000 0.488 458 N N 1.221 119.770 118.700 -0.252 0.000 2.142 458 N HA 0.113 4.877 4.740 0.039 0.000 0.186 458 N C 1.713 177.171 175.510 -0.086 0.000 1.023 458 N CA 1.504 54.476 53.050 -0.130 0.000 0.852 458 N CB -0.301 38.141 38.487 -0.075 0.000 0.998 458 N HN 0.385 nan 8.380 nan 0.000 0.424 459 I N 0.749 121.277 120.570 -0.069 0.000 2.286 459 I HA -0.191 4.002 4.170 0.039 0.000 0.245 459 I C 1.683 177.816 176.117 0.026 0.000 1.104 459 I CA 1.055 62.350 61.300 -0.008 0.000 1.397 459 I CB -0.005 38.004 38.000 0.014 0.000 1.072 459 I HN 0.136 nan 8.210 nan 0.000 0.417 460 L N 0.047 121.297 121.223 0.045 0.000 2.477 460 L HA 0.242 4.606 4.340 0.039 0.000 0.220 460 L C 1.110 178.085 176.870 0.175 0.000 1.106 460 L CA 0.345 55.292 54.840 0.177 0.000 0.851 460 L CB -0.299 42.004 42.059 0.407 0.000 0.994 460 L HN 0.444 nan 8.230 nan 0.000 0.462 461 G N 1.577 110.391 108.800 0.024 0.000 2.368 461 G HA2 -0.292 3.691 3.960 0.039 0.000 0.290 461 G HA3 -0.292 3.691 3.960 0.039 0.000 0.290 461 G C -0.267 174.712 174.900 0.132 0.000 1.098 461 G CA 0.286 45.404 45.100 0.030 0.000 1.073 461 G HN 0.341 nan 8.290 nan 0.000 0.511 462 F N -1.102 118.899 119.950 0.085 0.000 2.620 462 F HA 0.877 5.422 4.527 0.030 0.000 0.320 462 F C -0.030 175.825 175.800 0.091 0.000 1.069 462 F CA -2.471 55.578 58.000 0.080 0.000 0.953 462 F CB 1.192 40.227 39.000 0.058 0.000 1.322 462 F HN 0.324 nan 8.300 nan 0.000 0.479 463 I N 0.800 121.561 120.570 0.319 0.000 2.648 463 I HA 0.819 5.013 4.170 0.039 0.000 0.304 463 I C -1.557 174.743 176.117 0.306 0.000 1.009 463 I CA -1.236 60.147 61.300 0.137 0.000 1.114 463 I CB 2.087 40.084 38.000 -0.006 0.000 1.293 463 I HN 0.865 nan 8.210 nan 0.000 0.449 464 Y N 0.627 121.020 120.300 0.155 0.000 2.615 464 Y HA 0.752 5.327 4.550 0.041 0.000 0.341 464 Y C -1.717 174.224 175.900 0.067 0.000 1.089 464 Y CA -1.369 56.808 58.100 0.129 0.000 1.049 464 Y CB 1.226 39.807 38.460 0.203 0.000 1.296 464 Y HN 0.589 nan 8.280 nan 0.000 0.470 465 D N 1.157 121.694 120.400 0.228 0.000 2.549 465 D HA 0.431 5.094 4.640 0.039 0.000 0.251 465 D C -1.563 174.838 176.300 0.169 0.000 1.153 465 D CA -0.388 53.703 54.000 0.150 0.000 0.861 465 D CB 2.091 42.938 40.800 0.078 0.000 1.207 465 D HN 0.566 nan 8.370 nan 0.000 0.543 466 V N 4.933 124.968 119.914 0.201 0.000 2.432 466 V HA 0.336 4.480 4.120 0.039 0.000 0.271 466 V C 0.403 176.514 176.094 0.030 0.000 1.046 466 V CA -0.225 62.115 62.300 0.068 0.000 0.945 466 V CB 0.832 32.669 31.823 0.024 0.000 0.992 466 V HN 0.379 nan 8.190 nan 0.000 0.471 467 K N 5.217 125.577 120.400 -0.067 0.000 2.324 467 K HA 0.613 4.957 4.320 0.039 0.000 0.253 467 K C -0.932 175.583 176.600 -0.140 0.000 0.932 467 K CA -0.782 55.484 56.287 -0.036 0.000 0.799 467 K CB 2.494 34.989 32.500 -0.009 0.000 1.154 467 K HN 0.459 nan 8.250 nan 0.000 0.425 468 L N 1.853 123.017 121.223 -0.099 0.000 2.452 468 L HA 0.156 4.520 4.340 0.039 0.000 0.267 468 L C 0.591 177.406 176.870 -0.091 0.000 1.188 468 L CA -0.599 54.158 54.840 -0.138 0.000 0.821 468 L CB 0.740 42.768 42.059 -0.050 0.000 1.102 468 L HN 0.365 nan 8.230 nan 0.000 0.470 469 V N 4.862 124.705 119.914 -0.120 0.000 2.540 469 V HA 0.016 4.160 4.120 0.039 0.000 0.297 469 V C -1.299 174.769 176.094 -0.043 0.000 1.024 469 V CA -0.831 61.418 62.300 -0.086 0.000 1.105 469 V CB 1.142 32.898 31.823 -0.113 0.000 0.938 469 V HN 0.648 nan 8.190 nan 0.000 0.482 470 P HA -0.142 nan 4.420 nan 0.000 0.216 470 P C 0.934 178.239 177.300 0.008 0.000 1.153 470 P CA 1.676 64.778 63.100 0.004 0.000 0.858 470 P CB 0.054 31.759 31.700 0.010 0.000 0.789 471 D N -1.846 118.558 120.400 0.006 0.000 2.349 471 D HA 0.069 4.732 4.640 0.039 0.000 0.224 471 D C 1.293 177.599 176.300 0.010 0.000 1.029 471 D CA 0.632 54.641 54.000 0.015 0.000 0.879 471 D CB -1.115 39.701 40.800 0.026 0.000 0.906 471 D HN 0.209 nan 8.370 nan 0.000 0.528 472 G N 0.233 109.023 108.800 -0.016 0.000 2.179 472 G HA2 -0.297 3.686 3.960 0.039 0.000 0.257 472 G HA3 -0.297 3.686 3.960 0.039 0.000 0.257 472 G C -0.011 174.862 174.900 -0.045 0.000 1.010 472 G CA 0.402 45.481 45.100 -0.035 0.000 0.736 472 G HN 0.486 nan 8.290 nan 0.000 0.513 473 K N -1.298 119.080 120.400 -0.037 0.000 2.259 473 K HA 0.530 4.873 4.320 0.039 0.000 0.249 473 K C 0.527 177.111 176.600 -0.027 0.000 0.942 473 K CA -1.054 55.247 56.287 0.023 0.000 0.816 473 K CB 1.428 33.980 32.500 0.087 0.000 1.155 473 K HN 0.001 nan 8.250 nan 0.000 0.428 474 Y N 0.951 121.285 120.300 0.057 0.000 2.114 474 Y HA -0.072 4.501 4.550 0.037 0.000 0.284 474 Y C 1.271 177.237 175.900 0.110 0.000 1.143 474 Y CA 1.613 59.750 58.100 0.061 0.000 1.135 474 Y CB 0.298 38.798 38.460 0.066 0.000 0.980 474 Y HN 0.882 nan 8.280 nan 0.000 0.499 475 G N -0.916 108.084 108.800 0.332 0.000 2.621 475 G HA2 0.464 4.447 3.960 0.039 0.000 0.355 475 G HA3 0.464 4.447 3.960 0.039 0.000 0.355 475 G C -1.607 173.598 174.900 0.508 0.000 1.509 475 G CA -0.595 44.741 45.100 0.394 0.000 1.000 475 G HN 0.473 nan 8.290 nan 0.000 0.646 476 A N 2.230 125.253 122.820 0.339 0.000 2.566 476 A HA 0.924 5.267 4.320 0.039 0.000 0.292 476 A C -0.334 176.985 177.584 -0.441 0.000 1.112 476 A CA -0.692 51.338 52.037 -0.012 0.000 0.707 476 A CB 1.591 20.597 19.000 0.011 0.000 1.302 476 A HN 0.770 nan 8.150 nan 0.000 0.409 477 Q N 1.147 120.449 119.800 -0.831 0.000 2.256 477 Q HA 0.284 4.648 4.340 0.039 0.000 0.254 477 Q C -0.159 175.622 176.000 -0.365 0.000 0.916 477 Q CA -0.786 54.524 55.803 -0.823 0.000 0.932 477 Q CB 1.282 29.468 28.738 -0.920 0.000 1.207 477 Q HN 0.822 nan 8.270 nan 0.000 0.426 478 N N 1.258 119.811 118.700 -0.245 0.000 2.322 478 N HA -0.010 4.753 4.740 0.039 0.000 0.270 478 N C 0.055 175.495 175.510 -0.118 0.000 1.286 478 N CA -0.185 52.788 53.050 -0.128 0.000 0.948 478 N CB 0.442 38.886 38.487 -0.072 0.000 1.164 478 N HN 0.335 nan 8.380 nan 0.000 0.551 479 D N -0.518 119.843 120.400 -0.065 0.000 2.144 479 D HA -0.100 4.563 4.640 0.039 0.000 0.199 479 D C 0.881 177.151 176.300 -0.050 0.000 0.984 479 D CA 1.319 55.290 54.000 -0.049 0.000 0.834 479 D CB -0.083 40.704 40.800 -0.022 0.000 0.955 479 D HN 0.588 nan 8.370 nan 0.000 0.465 480 K N -0.382 119.989 120.400 -0.047 0.000 2.555 480 K HA 0.105 4.448 4.320 0.039 0.000 0.193 480 K C 1.142 177.712 176.600 -0.051 0.000 1.032 480 K CA 0.539 56.804 56.287 -0.037 0.000 1.004 480 K CB 0.371 32.857 32.500 -0.023 0.000 0.804 480 K HN 0.171 nan 8.250 nan 0.000 0.496 481 G N 1.782 110.524 108.800 -0.097 0.000 2.176 481 G HA2 -0.273 3.710 3.960 0.039 0.000 0.253 481 G HA3 -0.273 3.710 3.960 0.039 0.000 0.253 481 G C -0.411 174.380 174.900 -0.181 0.000 0.979 481 G CA -0.133 44.885 45.100 -0.137 0.000 0.641 481 G HN 0.405 nan 8.290 nan 0.000 0.530 482 E N -0.517 119.602 120.200 -0.134 0.000 2.289 482 E HA 0.423 4.796 4.350 0.039 0.000 0.278 482 E C -0.042 176.486 176.600 -0.120 0.000 1.032 482 E CA -0.660 55.706 56.400 -0.057 0.000 0.854 482 E CB 0.605 30.300 29.700 -0.007 0.000 1.046 482 E HN 0.397 nan 8.360 nan 0.000 0.409 483 W N 3.005 124.312 121.300 0.011 0.000 2.303 483 W HA 0.157 4.843 4.660 0.043 0.000 0.334 483 W C 0.736 177.265 176.519 0.016 0.000 1.197 483 W CA -0.236 57.119 57.345 0.016 0.000 1.262 483 W CB 0.648 30.114 29.460 0.011 0.000 1.153 483 W HN 0.586 nan 8.180 nan 0.000 0.596 484 N N 0.524 119.404 118.700 0.299 0.000 3.294 484 N HA 0.749 5.512 4.740 0.039 0.000 0.355 484 N C 0.451 176.074 175.510 0.188 0.000 1.497 484 N CA 0.004 53.164 53.050 0.183 0.000 0.707 484 N CB -0.189 38.366 38.487 0.113 0.000 1.732 484 N HN 0.715 nan 8.380 nan 0.000 0.640 485 G N -0.292 108.575 108.800 0.112 0.000 2.601 485 G HA2 -0.303 3.680 3.960 0.039 0.000 0.261 485 G HA3 -0.303 3.680 3.960 0.039 0.000 0.261 485 G C 0.704 175.624 174.900 0.034 0.000 1.289 485 G CA 0.591 45.737 45.100 0.077 0.000 0.920 485 G HN 0.654 nan 8.290 nan 0.000 0.571 486 M N -0.480 119.116 119.600 -0.006 0.000 2.159 486 M HA -0.114 4.390 4.480 0.039 0.000 0.263 486 M C 2.812 179.075 176.300 -0.061 0.000 1.063 486 M CA 2.049 57.318 55.300 -0.053 0.000 1.110 486 M CB -0.572 31.978 32.600 -0.083 0.000 1.374 486 M HN 0.418 nan 8.290 nan 0.000 0.411 487 V N 0.569 120.457 119.914 -0.043 0.000 2.282 487 V HA -0.307 3.836 4.120 0.039 0.000 0.249 487 V C 2.348 178.371 176.094 -0.119 0.000 1.057 487 V CA 2.156 64.360 62.300 -0.160 0.000 1.032 487 V CB -0.808 30.846 31.823 -0.281 0.000 0.645 487 V HN 0.397 nan 8.190 nan 0.000 0.447 488 K N 0.132 120.543 120.400 0.017 0.000 2.097 488 K HA -0.155 4.189 4.320 0.039 0.000 0.205 488 K C 2.057 178.659 176.600 0.003 0.000 1.050 488 K CA 1.249 57.562 56.287 0.044 0.000 0.938 488 K CB -0.343 32.226 32.500 0.115 0.000 0.718 488 K HN 0.400 nan 8.250 nan 0.000 0.442 489 E N 0.637 120.831 120.200 -0.011 0.000 2.097 489 E HA -0.204 4.170 4.350 0.039 0.000 0.196 489 E C 2.042 178.626 176.600 -0.027 0.000 1.000 489 E CA 1.332 57.719 56.400 -0.021 0.000 0.804 489 E CB -0.334 29.342 29.700 -0.040 0.000 0.740 489 E HN 0.359 nan 8.360 nan 0.000 0.454 490 L N 0.218 121.403 121.223 -0.063 0.000 2.027 490 L HA -0.137 4.226 4.340 0.039 0.000 0.206 490 L C 2.628 179.503 176.870 0.008 0.000 1.074 490 L CA 0.825 55.625 54.840 -0.067 0.000 0.745 490 L CB -0.447 41.519 42.059 -0.155 0.000 0.898 490 L HN 0.076 nan 8.230 nan 0.000 0.433 491 I N 0.187 120.732 120.570 -0.042 0.000 2.151 491 I HA -0.338 3.855 4.170 0.039 0.000 0.243 491 I C 1.514 177.626 176.117 -0.009 0.000 1.080 491 I CA 1.407 62.688 61.300 -0.032 0.000 1.339 491 I CB -0.347 37.616 38.000 -0.060 0.000 1.039 491 I HN 0.299 nan 8.210 nan 0.000 0.409 492 D N -0.623 119.780 120.400 0.005 0.000 2.349 492 D HA -0.015 4.648 4.640 0.039 0.000 0.224 492 D C 0.238 176.576 176.300 0.063 0.000 1.029 492 D CA 0.366 54.358 54.000 -0.014 0.000 0.879 492 D CB -0.330 40.471 40.800 0.001 0.000 0.906 492 D HN 0.431 nan 8.370 nan 0.000 0.528 493 H N -0.867 118.176 119.070 -0.046 0.000 2.839 493 H HA -0.172 4.408 4.556 0.040 0.000 0.298 493 H C 0.971 176.275 175.328 -0.039 0.000 1.224 493 H CA 0.113 56.135 56.048 -0.044 0.000 1.144 493 H CB -0.847 28.895 29.762 -0.033 0.000 1.372 493 H HN 0.163 nan 8.280 nan 0.000 0.408 494 R N -0.031 120.506 120.500 0.062 0.000 2.334 494 R HA 0.437 4.800 4.340 0.039 0.000 0.216 494 R C 0.445 176.733 176.300 -0.020 0.000 0.905 494 R CA 0.681 56.792 56.100 0.018 0.000 1.064 494 R CB 0.978 31.285 30.300 0.011 0.000 1.046 494 R HN 0.241 nan 8.270 nan 0.000 0.508 495 A N -0.105 122.688 122.820 -0.045 0.000 2.515 495 A HA 0.298 4.642 4.320 0.039 0.000 0.298 495 A C -0.557 176.946 177.584 -0.136 0.000 1.059 495 A CA -0.797 51.186 52.037 -0.089 0.000 0.698 495 A CB 1.583 20.524 19.000 -0.099 0.000 1.289 495 A HN -0.030 nan 8.150 nan 0.000 0.404 496 D N 0.333 120.626 120.400 -0.178 0.000 2.216 496 D HA 0.151 4.815 4.640 0.039 0.000 0.208 496 D C 0.138 176.282 176.300 -0.260 0.000 0.960 496 D CA 1.344 55.200 54.000 -0.241 0.000 0.861 496 D CB 0.291 40.898 40.800 -0.322 0.000 0.985 496 D HN 0.457 nan 8.370 nan 0.000 0.493 497 L N -0.151 120.922 121.223 -0.251 0.000 2.424 497 L HA 0.576 4.939 4.340 0.039 0.000 0.258 497 L C -0.990 175.772 176.870 -0.180 0.000 0.995 497 L CA -1.072 53.630 54.840 -0.230 0.000 0.821 497 L CB 2.458 44.344 42.059 -0.288 0.000 1.383 497 L HN -0.256 nan 8.230 nan 0.000 0.410 498 A N 1.948 124.678 122.820 -0.150 0.000 2.287 498 A HA 0.762 5.106 4.320 0.039 0.000 0.317 498 A C -0.829 176.711 177.584 -0.074 0.000 1.220 498 A CA -0.461 51.504 52.037 -0.121 0.000 0.835 498 A CB 1.160 20.093 19.000 -0.110 0.000 1.180 498 A HN 0.366 nan 8.150 nan 0.000 0.500 499 V N 2.097 121.947 119.914 -0.107 0.000 2.349 499 V HA 0.767 4.910 4.120 0.039 0.000 0.284 499 V C 0.248 176.286 176.094 -0.094 0.000 1.014 499 V CA 0.422 62.668 62.300 -0.090 0.000 0.826 499 V CB 0.389 32.103 31.823 -0.182 0.000 1.009 499 V HN 1.474 nan 8.190 nan 0.000 0.431 500 A N 6.345 129.170 122.820 0.009 0.000 2.540 500 A HA 0.857 5.200 4.320 0.039 0.000 0.291 500 A C -3.068 174.463 177.584 -0.089 0.000 1.083 500 A CA -1.027 50.970 52.037 -0.067 0.000 0.650 500 A CB 1.620 20.545 19.000 -0.124 0.000 1.292 500 A HN 0.422 nan 8.150 nan 0.000 0.435 501 P HA 0.286 nan 4.420 nan 0.000 0.230 501 P C -0.784 176.126 177.300 -0.649 0.000 1.791 501 P CA 0.198 62.501 63.100 -1.328 0.000 1.020 501 P CB -0.417 30.100 31.700 -1.971 0.000 1.977 502 L N 2.252 123.383 121.223 -0.152 0.000 2.255 502 L HA 0.331 4.694 4.340 0.039 0.000 0.289 502 L C 0.003 177.021 176.870 0.247 0.000 1.046 502 L CA 0.103 55.048 54.840 0.175 0.000 0.816 502 L CB 0.685 42.897 42.059 0.256 0.000 1.197 502 L HN -0.045 nan 8.230 nan 0.000 0.427 503 T N 6.387 121.059 114.554 0.196 0.000 2.851 503 T HA 0.364 4.737 4.350 0.039 0.000 0.298 503 T C 0.505 175.079 174.700 -0.210 0.000 0.977 503 T CA -0.010 62.124 62.100 0.058 0.000 1.126 503 T CB 0.122 69.000 68.868 0.017 0.000 0.916 503 T HN 0.408 nan 8.240 nan 0.000 0.529 504 I N 4.478 124.738 120.570 -0.517 0.000 2.436 504 I HA 0.222 4.416 4.170 0.039 0.000 0.289 504 I C 1.072 176.909 176.117 -0.467 0.000 1.083 504 I CA -0.103 60.585 61.300 -1.020 0.000 1.372 504 I CB 0.108 37.582 38.000 -0.877 0.000 1.408 504 I HN 0.686 nan 8.210 nan 0.000 0.516 505 T N 1.899 116.263 114.554 -0.316 0.000 2.906 505 T HA 0.248 4.622 4.350 0.039 0.000 0.295 505 T C 0.589 175.331 174.700 0.070 0.000 1.061 505 T CA -0.695 61.384 62.100 -0.036 0.000 1.000 505 T CB 1.422 70.337 68.868 0.079 0.000 1.103 505 T HN 0.504 nan 8.240 nan 0.000 0.486 506 Y N 3.038 123.343 120.300 0.008 0.000 2.114 506 Y HA -0.166 4.407 4.550 0.037 0.000 0.282 506 Y C 2.303 178.261 175.900 0.097 0.000 1.165 506 Y CA 2.681 60.804 58.100 0.039 0.000 1.148 506 Y CB -0.720 37.755 38.460 0.025 0.000 0.972 506 Y HN 0.549 nan 8.280 nan 0.000 0.504 507 V N -0.927 119.085 119.914 0.163 0.000 2.407 507 V HA -0.222 3.921 4.120 0.039 0.000 0.248 507 V C 2.255 178.452 176.094 0.171 0.000 1.055 507 V CA 2.076 64.478 62.300 0.171 0.000 1.049 507 V CB -0.891 31.149 31.823 0.362 0.000 0.662 507 V HN 0.320 nan 8.190 nan 0.000 0.455 508 R N 0.462 121.046 120.500 0.139 0.000 2.092 508 R HA -0.059 4.305 4.340 0.039 0.000 0.231 508 R C 2.390 178.679 176.300 -0.020 0.000 1.119 508 R CA 1.668 57.722 56.100 -0.077 0.000 0.970 508 R CB -0.376 30.010 30.300 0.143 0.000 0.864 508 R HN 0.636 nan 8.270 nan 0.000 0.440 509 E N 0.697 120.959 120.200 0.103 0.000 2.267 509 E HA -0.184 4.189 4.350 0.039 0.000 0.197 509 E C 1.503 178.052 176.600 -0.084 0.000 0.998 509 E CA 0.970 57.410 56.400 0.066 0.000 0.830 509 E CB 0.083 29.821 29.700 0.064 0.000 0.751 509 E HN 0.305 nan 8.360 nan 0.000 0.491 510 K N 0.230 120.537 120.400 -0.154 0.000 2.283 510 K HA -0.085 4.258 4.320 0.039 0.000 0.202 510 K C 1.923 178.459 176.600 -0.107 0.000 1.048 510 K CA 1.377 57.581 56.287 -0.138 0.000 0.948 510 K CB 0.315 32.740 32.500 -0.126 0.000 0.742 510 K HN 0.164 nan 8.250 nan 0.000 0.458 511 V N -2.172 117.636 119.914 -0.176 0.000 3.497 511 V HA 0.290 4.433 4.120 0.039 0.000 0.272 511 V C 0.466 176.404 176.094 -0.260 0.000 1.474 511 V CA -0.533 61.635 62.300 -0.220 0.000 1.025 511 V CB -0.295 31.328 31.823 -0.333 0.000 0.820 511 V HN 0.175 nan 8.190 nan 0.000 0.437 512 I N -2.756 117.635 120.570 -0.298 0.000 3.174 512 I HA 0.808 5.002 4.170 0.039 0.000 0.313 512 I C -1.594 174.343 176.117 -0.300 0.000 1.155 512 I CA -0.762 60.335 61.300 -0.338 0.000 0.977 512 I CB 2.262 39.953 38.000 -0.514 0.000 1.248 512 I HN -0.202 nan 8.210 nan 0.000 0.453 513 D N 1.627 121.847 120.400 -0.299 0.000 2.228 513 D HA 0.617 5.281 4.640 0.039 0.000 0.247 513 D C -1.383 174.747 176.300 -0.284 0.000 0.995 513 D CA 0.140 54.042 54.000 -0.163 0.000 0.903 513 D CB 2.065 42.820 40.800 -0.075 0.000 1.205 513 D HN 0.351 nan 8.370 nan 0.000 0.459 514 F N 0.229 120.163 119.950 -0.027 0.000 2.551 514 F HA 0.254 4.800 4.527 0.031 0.000 0.316 514 F C 1.057 176.868 175.800 0.017 0.000 1.089 514 F CA -0.932 57.066 58.000 -0.004 0.000 0.915 514 F CB 1.563 40.555 39.000 -0.012 0.000 1.186 514 F HN 0.158 nan 8.300 nan 0.000 0.456 515 S N 1.857 117.703 115.700 0.242 0.000 2.580 515 S HA 0.193 4.686 4.470 0.039 0.000 0.261 515 S C -0.031 174.667 174.600 0.163 0.000 1.366 515 S CA -0.823 57.488 58.200 0.185 0.000 0.996 515 S CB 0.350 63.672 63.200 0.204 0.000 0.902 515 S HN 0.589 nan 8.310 nan 0.000 0.566 516 K N 1.511 121.981 120.400 0.116 0.000 2.440 516 K HA 0.168 4.511 4.320 0.039 0.000 0.270 516 K C -2.362 174.282 176.600 0.073 0.000 0.980 516 K CA -1.090 55.240 56.287 0.072 0.000 0.953 516 K CB -0.394 32.144 32.500 0.064 0.000 0.925 516 K HN 0.494 nan 8.250 nan 0.000 0.497 517 P HA -0.059 nan 4.420 nan 0.000 0.268 517 P C -0.135 177.170 177.300 0.008 0.000 1.205 517 P CA 0.138 63.172 63.100 -0.110 0.000 0.771 517 P CB 0.176 31.761 31.700 -0.191 0.000 0.858 518 F N 0.156 120.178 119.950 0.121 0.000 2.749 518 F HA 0.498 5.040 4.527 0.026 0.000 0.300 518 F C 0.589 176.480 175.800 0.152 0.000 1.103 518 F CA -0.223 57.872 58.000 0.159 0.000 1.342 518 F CB 0.114 39.252 39.000 0.230 0.000 1.098 518 F HN 0.111 nan 8.300 nan 0.000 0.586 519 M N 1.463 120.988 119.600 -0.126 0.000 2.365 519 M HA 0.375 4.879 4.480 0.039 0.000 0.288 519 M C -1.317 174.795 176.300 -0.314 0.000 1.152 519 M CA -0.442 54.792 55.300 -0.110 0.000 0.948 519 M CB 2.072 34.682 32.600 0.018 0.000 1.729 519 M HN 0.141 nan 8.290 nan 0.000 0.487 520 T N 2.446 116.844 114.554 -0.259 0.000 2.943 520 T HA 0.903 5.277 4.350 0.039 0.000 0.284 520 T C -0.491 174.006 174.700 -0.339 0.000 1.015 520 T CA -0.691 61.229 62.100 -0.301 0.000 1.042 520 T CB 1.519 70.272 68.868 -0.193 0.000 1.055 520 T HN 0.827 nan 8.240 nan 0.000 0.500 521 L N -1.955 119.054 121.223 -0.358 0.000 2.892 521 L HA 0.964 5.328 4.340 0.039 0.000 0.269 521 L C -0.492 176.217 176.870 -0.268 0.000 1.058 521 L CA -1.217 53.432 54.840 -0.318 0.000 0.923 521 L CB 1.315 43.099 42.059 -0.457 0.000 1.518 521 L HN 1.060 nan 8.230 nan 0.000 0.402 522 G N 0.019 108.692 108.800 -0.212 0.000 2.690 522 G HA2 0.678 4.662 3.960 0.039 0.000 0.293 522 G HA3 0.678 4.662 3.960 0.039 0.000 0.293 522 G C -1.158 173.619 174.900 -0.204 0.000 1.399 522 G CA -1.030 43.936 45.100 -0.224 0.000 0.890 522 G HN 0.705 nan 8.290 nan 0.000 0.485 523 I N 1.328 121.730 120.570 -0.280 0.000 2.710 523 I HA 0.281 4.474 4.170 0.039 0.000 0.286 523 I C 0.913 176.927 176.117 -0.171 0.000 1.181 523 I CA 0.815 61.967 61.300 -0.247 0.000 1.430 523 I CB 1.164 38.897 38.000 -0.444 0.000 1.367 523 I HN 0.452 nan 8.210 nan 0.000 0.577 524 S N 5.854 121.508 115.700 -0.076 0.000 2.973 524 S HA 0.687 5.181 4.470 0.039 0.000 0.317 524 S C -1.008 173.590 174.600 -0.003 0.000 1.196 524 S CA -0.655 57.521 58.200 -0.040 0.000 0.894 524 S CB 1.075 64.260 63.200 -0.025 0.000 1.292 524 S HN 0.389 nan 8.310 nan 0.000 0.614 525 I N 2.156 122.728 120.570 0.004 0.000 2.436 525 I HA 0.484 4.677 4.170 0.039 0.000 0.289 525 I C -1.162 174.986 176.117 0.051 0.000 1.010 525 I CA -0.656 60.645 61.300 0.000 0.000 1.098 525 I CB 1.848 39.818 38.000 -0.051 0.000 1.266 525 I HN 0.438 nan 8.210 nan 0.000 0.434 526 L N 8.079 129.350 121.223 0.080 0.000 2.275 526 L HA 0.574 4.937 4.340 0.039 0.000 0.288 526 L C -1.344 175.654 176.870 0.213 0.000 1.046 526 L CA 0.159 55.078 54.840 0.132 0.000 0.805 526 L CB 0.727 42.871 42.059 0.141 0.000 1.193 526 L HN 0.516 nan 8.230 nan 0.000 0.426 527 Y N 3.738 124.056 120.300 0.030 0.000 2.764 527 Y HA 0.571 5.145 4.550 0.039 0.000 0.331 527 Y C -0.931 174.989 175.900 0.033 0.000 1.280 527 Y CA -1.436 56.681 58.100 0.028 0.000 1.065 527 Y CB 1.269 39.728 38.460 -0.001 0.000 1.319 527 Y HN 0.735 nan 8.280 nan 0.000 0.453 528 R N 2.075 122.273 120.500 -0.502 0.000 2.560 528 R HA 0.498 4.861 4.340 0.039 0.000 0.270 528 R C -0.654 175.491 176.300 -0.258 0.000 1.074 528 R CA -0.918 54.967 56.100 -0.359 0.000 1.140 528 R CB 0.962 31.014 30.300 -0.412 0.000 1.073 528 R HN 0.473 nan 8.270 nan 0.000 0.527 653 I N 1.872 122.491 120.570 0.081 0.000 2.396 653 I HA 0.139 4.332 4.170 0.039 0.000 0.289 653 I C 0.456 176.590 176.117 0.029 0.000 1.056 653 I CA 0.326 61.643 61.300 0.028 0.000 1.365 653 I CB 0.893 38.882 38.000 -0.018 0.000 1.407 653 I HN 0.022 nan 8.210 nan 0.000 0.509 654 D N 3.298 123.695 120.400 -0.006 0.000 2.474 654 D HA 0.086 4.749 4.640 0.039 0.000 0.213 654 D C 0.509 176.800 176.300 -0.014 0.000 1.120 654 D CA 0.426 54.426 54.000 0.001 0.000 0.836 654 D CB 1.048 41.849 40.800 0.002 0.000 1.019 654 D HN 0.613 nan 8.370 nan 0.000 0.507 655 S N -1.227 114.448 115.700 -0.041 0.000 2.636 655 S HA 0.570 5.064 4.470 0.039 0.000 0.268 655 S C 0.781 175.335 174.600 -0.077 0.000 1.159 655 S CA -0.194 57.983 58.200 -0.037 0.000 0.815 655 S CB 1.457 64.647 63.200 -0.017 0.000 1.130 655 S HN -0.112 nan 8.310 nan 0.000 0.471 656 A N 0.766 123.569 122.820 -0.028 0.000 1.933 656 A HA -0.040 4.303 4.320 0.039 0.000 0.218 656 A C 1.482 179.017 177.584 -0.081 0.000 1.175 656 A CA 2.268 54.284 52.037 -0.036 0.000 0.628 656 A CB -1.549 17.576 19.000 0.208 0.000 0.814 656 A HN 0.897 nan 8.150 nan 0.000 0.444 657 D N -0.049 120.328 120.400 -0.038 0.000 2.149 657 D HA -0.130 4.533 4.640 0.039 0.000 0.198 657 D C 1.264 177.506 176.300 -0.096 0.000 0.990 657 D CA 1.443 55.406 54.000 -0.063 0.000 0.839 657 D CB -0.103 40.669 40.800 -0.047 0.000 0.948 657 D HN 0.388 nan 8.370 nan 0.000 0.460 658 D N -0.183 120.154 120.400 -0.105 0.000 2.178 658 D HA -0.090 4.574 4.640 0.039 0.000 0.201 658 D C 2.141 178.329 176.300 -0.187 0.000 0.980 658 D CA 0.495 54.425 54.000 -0.116 0.000 0.842 658 D CB -0.143 40.600 40.800 -0.094 0.000 0.948 658 D HN 0.274 nan 8.370 nan 0.000 0.472 659 L N 0.544 121.583 121.223 -0.307 0.000 2.072 659 L HA -0.081 4.283 4.340 0.039 0.000 0.205 659 L C 2.509 179.104 176.870 -0.457 0.000 1.079 659 L CA 0.997 55.529 54.840 -0.513 0.000 0.752 659 L CB -0.384 41.117 42.059 -0.929 0.000 0.906 659 L HN -0.030 nan 8.230 nan 0.000 0.436 660 A N 0.989 123.597 122.820 -0.354 0.000 1.972 660 A HA -0.209 4.134 4.320 0.039 0.000 0.219 660 A C 2.121 179.667 177.584 -0.063 0.000 1.169 660 A CA 1.779 53.717 52.037 -0.165 0.000 0.635 660 A CB -0.442 18.518 19.000 -0.066 0.000 0.810 660 A HN 0.539 nan 8.150 nan 0.000 0.446 661 K N -0.464 119.892 120.400 -0.073 0.000 2.458 661 K HA 0.085 4.429 4.320 0.039 0.000 0.194 661 K C 0.064 176.655 176.600 -0.015 0.000 1.024 661 K CA 0.311 56.580 56.287 -0.029 0.000 1.108 661 K CB -0.085 32.396 32.500 -0.031 0.000 0.846 661 K HN 0.627 nan 8.250 nan 0.000 0.518 662 Q N -0.780 119.004 119.800 -0.027 0.000 2.553 662 Q HA 0.297 4.661 4.340 0.039 0.000 0.293 662 Q C 0.087 176.100 176.000 0.021 0.000 1.038 662 Q CA -0.768 55.036 55.803 0.001 0.000 0.777 662 Q CB 1.490 30.219 28.738 -0.015 0.000 1.487 662 Q HN 0.040 nan 8.270 nan 0.000 0.426 663 T N -3.961 110.642 114.554 0.083 0.000 2.986 663 T HA 0.207 4.580 4.350 0.039 0.000 0.264 663 T C 1.182 175.999 174.700 0.196 0.000 0.964 663 T CA 0.254 62.479 62.100 0.207 0.000 0.895 663 T CB 0.030 69.064 68.868 0.277 0.000 1.163 663 T HN 0.594 nan 8.240 nan 0.000 0.517 664 K N 1.485 121.953 120.400 0.114 0.000 2.032 664 K HA 0.088 4.431 4.320 0.039 0.000 0.209 664 K C 0.331 177.006 176.600 0.125 0.000 1.048 664 K CA 0.965 57.317 56.287 0.107 0.000 0.927 664 K CB -0.412 32.135 32.500 0.079 0.000 0.712 664 K HN 0.462 nan 8.250 nan 0.000 0.441 665 I N 2.163 122.792 120.570 0.098 0.000 2.352 665 I HA 0.059 4.252 4.170 0.039 0.000 0.290 665 I C 0.136 176.322 176.117 0.114 0.000 1.036 665 I CA -0.395 60.967 61.300 0.104 0.000 1.336 665 I CB 1.281 39.286 38.000 0.007 0.000 1.407 665 I HN 0.248 nan 8.210 nan 0.000 0.497 666 E N 6.586 126.901 120.200 0.191 0.000 2.373 666 E HA 0.350 4.723 4.350 0.039 0.000 0.263 666 E C -1.461 175.129 176.600 -0.017 0.000 1.073 666 E CA -0.365 56.171 56.400 0.226 0.000 0.894 666 E CB 0.892 30.816 29.700 0.374 0.000 1.008 666 E HN 0.476 nan 8.360 nan 0.000 0.420 667 Y N -0.056 120.162 120.300 -0.136 0.000 2.609 667 Y HA 0.780 5.353 4.550 0.039 0.000 0.336 667 Y C -0.242 175.526 175.900 -0.220 0.000 1.129 667 Y CA -0.530 57.236 58.100 -0.556 0.000 1.040 667 Y CB 1.272 39.420 38.460 -0.521 0.000 1.310 667 Y HN 0.619 nan 8.280 nan 0.000 0.460 668 G N 0.025 108.748 108.800 -0.128 0.000 2.494 668 G HA2 0.779 4.762 3.960 0.039 0.000 0.308 668 G HA3 0.779 4.762 3.960 0.039 0.000 0.308 668 G C -1.993 172.981 174.900 0.124 0.000 1.263 668 G CA -0.356 44.806 45.100 0.102 0.000 0.840 668 G HN 1.486 nan 8.290 nan 0.000 0.479 669 A N -1.454 121.486 122.820 0.200 0.000 2.593 669 A HA 0.774 5.118 4.320 0.039 0.000 0.290 669 A C -0.787 176.920 177.584 0.204 0.000 1.126 669 A CA -0.431 51.720 52.037 0.189 0.000 0.695 669 A CB 1.162 20.274 19.000 0.187 0.000 1.290 669 A HN 1.582 nan 8.150 nan 0.000 0.414 670 V N 1.972 121.989 119.914 0.173 0.000 2.529 670 V HA 0.112 4.255 4.120 0.039 0.000 0.292 670 V C 1.167 177.355 176.094 0.158 0.000 1.028 670 V CA 0.207 62.599 62.300 0.153 0.000 1.074 670 V CB 0.290 32.190 31.823 0.129 0.000 0.958 670 V HN 0.836 nan 8.190 nan 0.000 0.481 671 R N 4.367 124.959 120.500 0.154 0.000 2.585 671 R HA 0.009 4.372 4.340 0.039 0.000 0.275 671 R C 0.469 176.860 176.300 0.153 0.000 1.018 671 R CA 0.325 56.521 56.100 0.160 0.000 1.072 671 R CB 0.021 30.401 30.300 0.133 0.000 0.953 671 R HN 0.916 nan 8.270 nan 0.000 0.419 672 D N 0.608 121.100 120.400 0.154 0.000 3.076 672 D HA -0.155 4.508 4.640 0.039 0.000 0.218 672 D C 0.146 176.528 176.300 0.137 0.000 1.156 672 D CA 1.525 55.603 54.000 0.130 0.000 0.921 672 D CB -1.270 39.600 40.800 0.117 0.000 1.113 672 D HN 0.752 nan 8.370 nan 0.000 0.418 673 G N -0.336 108.535 108.800 0.118 0.000 2.642 673 G HA2 0.451 4.435 3.960 0.039 0.000 0.291 673 G HA3 0.451 4.435 3.960 0.039 0.000 0.291 673 G C 1.131 176.070 174.900 0.064 0.000 1.345 673 G CA 0.301 45.444 45.100 0.071 0.000 1.043 673 G HN 0.141 nan 8.290 nan 0.000 0.528 674 S N -1.382 114.331 115.700 0.021 0.000 2.402 674 S HA -0.126 4.368 4.470 0.039 0.000 0.229 674 S C 2.057 176.699 174.600 0.069 0.000 1.021 674 S CA 2.064 60.295 58.200 0.052 0.000 0.974 674 S CB -0.563 62.651 63.200 0.025 0.000 0.800 674 S HN 0.439 nan 8.310 nan 0.000 0.484 675 T N 2.307 116.897 114.554 0.061 0.000 2.737 675 T HA 0.058 4.432 4.350 0.039 0.000 0.265 675 T C 1.738 176.617 174.700 0.298 0.000 1.038 675 T CA 1.434 63.617 62.100 0.138 0.000 1.144 675 T CB -0.390 68.549 68.868 0.117 0.000 0.866 675 T HN 0.392 nan 8.240 nan 0.000 0.434 676 M N 0.970 120.704 119.600 0.223 0.000 2.117 676 M HA -0.153 4.350 4.480 0.039 0.000 0.262 676 M C 2.152 178.480 176.300 0.046 0.000 1.065 676 M CA 1.596 57.037 55.300 0.235 0.000 1.114 676 M CB -0.516 32.211 32.600 0.212 0.000 1.361 676 M HN 0.211 nan 8.290 nan 0.000 0.408 677 T N 0.458 115.020 114.554 0.014 0.000 2.788 677 T HA -0.173 4.201 4.350 0.039 0.000 0.268 677 T C 1.322 175.949 174.700 -0.121 0.000 1.044 677 T CA 1.551 63.593 62.100 -0.097 0.000 1.139 677 T CB -0.600 68.260 68.868 -0.013 0.000 0.867 677 T HN 0.514 nan 8.240 nan 0.000 0.454 678 F N 1.222 121.074 119.950 -0.163 0.000 2.091 678 F HA -0.138 4.413 4.527 0.039 0.000 0.299 678 F C 1.699 177.274 175.800 -0.375 0.000 1.103 678 F CA 1.355 59.189 58.000 -0.277 0.000 1.228 678 F CB -0.488 38.300 39.000 -0.354 0.000 0.984 678 F HN 0.106 nan 8.300 nan 0.000 0.477 679 F N 0.736 120.637 119.950 -0.083 0.000 2.146 679 F HA -0.108 4.443 4.527 0.040 0.000 0.298 679 F C 2.557 178.031 175.800 -0.543 0.000 1.096 679 F CA 1.767 59.681 58.000 -0.142 0.000 1.275 679 F CB -0.773 38.358 39.000 0.218 0.000 1.008 679 F HN -0.131 nan 8.300 nan 0.000 0.480 680 K N 0.375 120.200 120.400 -0.958 0.000 2.103 680 K HA -0.189 4.154 4.320 0.039 0.000 0.207 680 K C 1.512 177.704 176.600 -0.680 0.000 1.048 680 K CA 1.320 56.674 56.287 -1.555 0.000 0.930 680 K CB 0.068 31.800 32.500 -1.281 0.000 0.716 680 K HN 0.032 nan 8.250 nan 0.000 0.444 681 K N 0.402 120.519 120.400 -0.471 0.000 2.374 681 K HA 0.088 4.431 4.320 0.039 0.000 0.196 681 K C 0.501 176.909 176.600 -0.321 0.000 1.023 681 K CA 0.016 56.114 56.287 -0.315 0.000 1.103 681 K CB 0.723 33.076 32.500 -0.245 0.000 0.848 681 K HN -0.020 nan 8.250 nan 0.000 0.528 682 S N 1.491 116.945 115.700 -0.410 0.000 2.562 682 S HA 0.064 4.558 4.470 0.039 0.000 0.281 682 S C 0.907 175.408 174.600 -0.164 0.000 1.333 682 S CA -0.024 57.946 58.200 -0.383 0.000 1.052 682 S CB 0.497 63.449 63.200 -0.413 0.000 0.884 682 S HN 0.025 nan 8.310 nan 0.000 0.506 683 K N 3.365 123.682 120.400 -0.137 0.000 2.358 683 K HA 0.282 4.625 4.320 0.039 0.000 0.200 683 K C -0.073 176.492 176.600 -0.057 0.000 1.030 683 K CA 0.067 56.310 56.287 -0.073 0.000 1.097 683 K CB 0.072 32.527 32.500 -0.074 0.000 0.862 683 K HN 0.597 nan 8.250 nan 0.000 0.534 684 I N 1.445 121.977 120.570 -0.064 0.000 2.416 684 I HA -0.039 4.154 4.170 0.039 0.000 0.288 684 I C 1.944 177.996 176.117 -0.108 0.000 1.051 684 I CA -0.040 61.195 61.300 -0.109 0.000 1.375 684 I CB 1.427 39.322 38.000 -0.174 0.000 1.407 684 I HN 0.033 nan 8.210 nan 0.000 0.516 685 S N 3.941 119.579 115.700 -0.104 0.000 2.368 685 S HA -0.239 4.255 4.470 0.039 0.000 0.226 685 S C 1.905 176.478 174.600 -0.045 0.000 1.044 685 S CA 2.681 60.848 58.200 -0.055 0.000 1.062 685 S CB -0.146 63.021 63.200 -0.055 0.000 0.931 685 S HN 0.837 nan 8.310 nan 0.000 0.440 686 T N 0.773 115.234 114.554 -0.156 0.000 2.665 686 T HA -0.137 4.237 4.350 0.039 0.000 0.268 686 T C 1.503 176.268 174.700 0.107 0.000 1.035 686 T CA 2.035 64.067 62.100 -0.114 0.000 1.151 686 T CB -0.693 68.012 68.868 -0.272 0.000 0.862 686 T HN 0.687 nan 8.240 nan 0.000 0.438 687 Y N 1.206 121.611 120.300 0.176 0.000 2.314 687 Y HA -0.031 4.542 4.550 0.039 0.000 0.293 687 Y C 2.710 178.824 175.900 0.357 0.000 1.129 687 Y CA 0.339 58.633 58.100 0.324 0.000 1.201 687 Y CB -0.215 38.307 38.460 0.104 0.000 0.999 687 Y HN 0.307 nan 8.280 nan 0.000 0.541 688 E N 0.877 121.272 120.200 0.324 0.000 2.051 688 E HA -0.244 4.129 4.350 0.039 0.000 0.192 688 E C 2.046 178.831 176.600 0.309 0.000 0.991 688 E CA 1.228 57.803 56.400 0.291 0.000 0.799 688 E CB -0.117 29.677 29.700 0.157 0.000 0.748 688 E HN 0.342 nan 8.360 nan 0.000 0.449 689 K N 0.638 121.181 120.400 0.239 0.000 2.057 689 K HA -0.148 4.195 4.320 0.039 0.000 0.207 689 K C 2.127 178.909 176.600 0.304 0.000 1.049 689 K CA 1.328 57.744 56.287 0.215 0.000 0.931 689 K CB 0.021 32.608 32.500 0.145 0.000 0.714 689 K HN 0.048 nan 8.250 nan 0.000 0.440 690 M N -0.599 119.234 119.600 0.387 0.000 2.132 690 M HA -0.182 4.321 4.480 0.039 0.000 0.263 690 M C 2.079 178.660 176.300 0.468 0.000 1.065 690 M CA 1.498 57.082 55.300 0.472 0.000 1.122 690 M CB -0.450 32.398 32.600 0.414 0.000 1.365 690 M HN 0.412 nan 8.290 nan 0.000 0.411 691 W N 1.279 122.766 121.300 0.312 0.000 2.358 691 W HA -0.216 4.468 4.660 0.041 0.000 0.303 691 W C 2.262 178.879 176.519 0.164 0.000 1.208 691 W CA 1.581 59.067 57.345 0.235 0.000 1.274 691 W CB -0.139 29.471 29.460 0.249 0.000 1.138 691 W HN 0.242 nan 8.180 nan 0.000 0.515 692 A N 0.653 123.505 122.820 0.052 0.000 1.873 692 A HA -0.301 4.043 4.320 0.039 0.000 0.218 692 A C 1.881 179.387 177.584 -0.130 0.000 1.193 692 A CA 1.919 53.904 52.037 -0.086 0.000 0.629 692 A CB -1.706 17.327 19.000 0.055 0.000 0.826 692 A HN 0.471 nan 8.150 nan 0.000 0.447 693 F N 0.071 119.941 119.950 -0.135 0.000 2.069 693 F HA -0.235 4.315 4.527 0.039 0.000 0.298 693 F C 2.433 178.027 175.800 -0.343 0.000 1.113 693 F CA 2.394 60.267 58.000 -0.211 0.000 1.214 693 F CB -0.246 38.641 39.000 -0.188 0.000 0.978 693 F HN 0.173 nan 8.300 nan 0.000 0.474 694 M N -0.058 119.481 119.600 -0.101 0.000 2.117 694 M HA -0.207 4.297 4.480 0.039 0.000 0.262 694 M C 2.362 178.380 176.300 -0.471 0.000 1.065 694 M CA 2.100 57.260 55.300 -0.235 0.000 1.114 694 M CB -0.549 31.992 32.600 -0.098 0.000 1.361 694 M HN 0.378 nan 8.290 nan 0.000 0.408 695 S N -0.538 114.697 115.700 -0.775 0.000 2.425 695 S HA -0.065 4.429 4.470 0.039 0.000 0.225 695 S C 1.952 176.285 174.600 -0.446 0.000 1.024 695 S CA 0.941 58.680 58.200 -0.768 0.000 0.951 695 S CB -0.656 61.827 63.200 -1.195 0.000 0.796 695 S HN 0.544 nan 8.310 nan 0.000 0.498 696 S N 2.572 118.024 115.700 -0.413 0.000 2.383 696 S HA 0.003 4.496 4.470 0.039 0.000 0.227 696 S C 1.585 175.992 174.600 -0.323 0.000 1.026 696 S CA 0.291 58.303 58.200 -0.313 0.000 0.981 696 S CB -0.493 62.537 63.200 -0.284 0.000 0.818 696 S HN 0.613 nan 8.310 nan 0.000 0.472 697 R N 1.228 121.473 120.500 -0.426 0.000 2.609 697 R HA 0.201 4.565 4.340 0.039 0.000 0.326 697 R C 1.558 177.697 176.300 -0.268 0.000 1.090 697 R CA 0.275 56.143 56.100 -0.386 0.000 1.072 697 R CB 0.040 29.979 30.300 -0.602 0.000 1.330 697 R HN 0.625 nan 8.270 nan 0.000 0.572 698 Q N 0.817 120.477 119.800 -0.233 0.000 2.197 698 Q HA -0.265 4.098 4.340 0.039 0.000 0.207 698 Q C 1.823 177.772 176.000 -0.085 0.000 0.984 698 Q CA 1.640 57.351 55.803 -0.153 0.000 0.869 698 Q CB -0.235 28.417 28.738 -0.143 0.000 0.906 698 Q HN 0.349 nan 8.270 nan 0.000 0.426 699 Q N -0.577 119.170 119.800 -0.089 0.000 2.170 699 Q HA -0.160 4.203 4.340 0.039 0.000 0.203 699 Q C 1.626 177.595 176.000 -0.052 0.000 0.976 699 Q CA 1.821 57.589 55.803 -0.059 0.000 0.858 699 Q CB 0.006 28.708 28.738 -0.061 0.000 0.907 699 Q HN 0.600 nan 8.270 nan 0.000 0.433 700 T N -1.616 112.899 114.554 -0.066 0.000 3.045 700 T HA 0.210 4.583 4.350 0.039 0.000 0.239 700 T C 1.571 176.264 174.700 -0.012 0.000 1.008 700 T CA 0.692 62.761 62.100 -0.050 0.000 1.143 700 T CB -0.059 68.778 68.868 -0.052 0.000 0.894 700 T HN 0.311 nan 8.240 nan 0.000 0.451 701 A N 1.257 124.081 122.820 0.005 0.000 1.969 701 A HA 0.293 4.636 4.320 0.039 0.000 0.218 701 A C 0.926 178.624 177.584 0.190 0.000 1.169 701 A CA 0.725 52.849 52.037 0.145 0.000 0.635 701 A CB -0.567 18.439 19.000 0.009 0.000 0.810 701 A HN 0.554 nan 8.150 nan 0.000 0.445 702 L N 0.917 122.191 121.223 0.085 0.000 2.312 702 L HA 0.478 4.841 4.340 0.039 0.000 0.281 702 L C -0.078 176.843 176.870 0.085 0.000 1.070 702 L CA -0.863 54.047 54.840 0.118 0.000 0.805 702 L CB 1.559 43.681 42.059 0.105 0.000 1.174 702 L HN 0.236 nan 8.230 nan 0.000 0.434 703 V N 0.823 120.801 119.914 0.107 0.000 2.994 703 V HA 0.503 4.646 4.120 0.039 0.000 0.318 703 V C 0.911 177.053 176.094 0.081 0.000 1.085 703 V CA -0.835 61.502 62.300 0.062 0.000 0.998 703 V CB 1.761 33.608 31.823 0.039 0.000 1.063 703 V HN 0.891 nan 8.190 nan 0.000 0.447 704 R N 1.685 122.223 120.500 0.063 0.000 2.119 704 R HA 0.126 4.489 4.340 0.039 0.000 0.222 704 R C 0.250 176.608 176.300 0.097 0.000 1.088 704 R CA 1.387 57.533 56.100 0.075 0.000 0.984 704 R CB -0.109 30.226 30.300 0.057 0.000 0.884 704 R HN 0.996 nan 8.270 nan 0.000 0.447 705 N N -2.076 116.683 118.700 0.098 0.000 3.106 705 N HA 0.113 4.876 4.740 0.039 0.000 0.253 705 N C -0.415 175.167 175.510 0.121 0.000 1.506 705 N CA -0.506 52.616 53.050 0.121 0.000 0.876 705 N CB 0.863 39.416 38.487 0.109 0.000 1.452 705 N HN -0.191 nan 8.380 nan 0.000 0.542 706 S N -0.568 115.215 115.700 0.138 0.000 2.370 706 S HA -0.136 4.357 4.470 0.039 0.000 0.226 706 S C 0.696 175.372 174.600 0.127 0.000 1.033 706 S CA 1.427 59.712 58.200 0.143 0.000 1.011 706 S CB -0.547 62.749 63.200 0.160 0.000 0.852 706 S HN 0.603 nan 8.310 nan 0.000 0.457 707 D N 1.014 121.480 120.400 0.110 0.000 2.104 707 D HA -0.122 4.541 4.640 0.039 0.000 0.194 707 D C 1.995 178.337 176.300 0.069 0.000 0.994 707 D CA 0.952 55.007 54.000 0.092 0.000 0.830 707 D CB -0.349 40.500 40.800 0.082 0.000 0.959 707 D HN 0.483 nan 8.370 nan 0.000 0.452 708 E N 0.097 120.332 120.200 0.058 0.000 2.051 708 E HA -0.136 4.237 4.350 0.039 0.000 0.192 708 E C 2.121 178.722 176.600 0.001 0.000 0.991 708 E CA 1.153 57.566 56.400 0.022 0.000 0.799 708 E CB -0.206 29.504 29.700 0.017 0.000 0.748 708 E HN 0.268 nan 8.360 nan 0.000 0.449 709 G N 1.302 110.134 108.800 0.053 0.000 2.446 709 G HA2 -0.252 3.731 3.960 0.039 0.000 0.217 709 G HA3 -0.252 3.731 3.960 0.039 0.000 0.217 709 G C 1.600 176.583 174.900 0.139 0.000 1.168 709 G CA 0.982 46.146 45.100 0.107 0.000 0.771 709 G HN 0.228 nan 8.290 nan 0.000 0.551 710 I N 0.234 120.882 120.570 0.130 0.000 2.226 710 I HA -0.187 4.007 4.170 0.039 0.000 0.245 710 I C 2.992 179.162 176.117 0.087 0.000 1.100 710 I CA 0.945 62.320 61.300 0.125 0.000 1.374 710 I CB -0.213 37.856 38.000 0.115 0.000 1.057 710 I HN 0.092 nan 8.210 nan 0.000 0.413 711 Q N 0.454 120.285 119.800 0.052 0.000 2.096 711 Q HA -0.250 4.113 4.340 0.039 0.000 0.204 711 Q C 2.296 178.301 176.000 0.008 0.000 0.982 711 Q CA 1.577 57.396 55.803 0.026 0.000 0.850 711 Q CB -0.475 28.270 28.738 0.012 0.000 0.901 711 Q HN 0.365 nan 8.270 nan 0.000 0.422 712 R N 0.183 120.659 120.500 -0.041 0.000 2.073 712 R HA -0.087 4.276 4.340 0.039 0.000 0.234 712 R C 2.239 178.591 176.300 0.087 0.000 1.134 712 R CA 1.114 57.145 56.100 -0.116 0.000 0.952 712 R CB -0.561 29.414 30.300 -0.542 0.000 0.850 712 R HN 0.087 nan 8.270 nan 0.000 0.433 713 V N 0.838 120.886 119.914 0.223 0.000 2.332 713 V HA -0.270 3.874 4.120 0.039 0.000 0.248 713 V C 2.279 178.456 176.094 0.137 0.000 1.055 713 V CA 1.967 64.431 62.300 0.273 0.000 1.038 713 V CB -0.490 31.491 31.823 0.263 0.000 0.651 713 V HN 0.322 nan 8.190 nan 0.000 0.450 714 L N 0.347 121.622 121.223 0.087 0.000 2.093 714 L HA -0.122 4.241 4.340 0.039 0.000 0.208 714 L C 2.404 179.295 176.870 0.035 0.000 1.085 714 L CA 2.107 56.975 54.840 0.046 0.000 0.755 714 L CB -0.652 41.428 42.059 0.035 0.000 0.904 714 L HN 0.630 nan 8.230 nan 0.000 0.435 715 T N -6.036 108.542 114.554 0.041 0.000 2.975 715 T HA 0.120 4.494 4.350 0.039 0.000 0.257 715 T C 0.634 175.357 174.700 0.040 0.000 1.003 715 T CA 0.291 62.408 62.100 0.029 0.000 0.932 715 T CB 0.149 69.026 68.868 0.015 0.000 1.087 715 T HN 0.286 nan 8.240 nan 0.000 0.512 716 T N -1.066 113.529 114.554 0.068 0.000 2.864 716 T HA 0.531 4.904 4.350 0.039 0.000 0.289 716 T C -1.500 173.302 174.700 0.169 0.000 1.082 716 T CA -0.656 61.502 62.100 0.096 0.000 1.009 716 T CB 1.771 70.685 68.868 0.076 0.000 1.234 716 T HN -0.123 nan 8.240 nan 0.000 0.526 717 D N 0.908 121.422 120.400 0.190 0.000 2.470 717 D HA 0.304 4.968 4.640 0.039 0.000 0.226 717 D C -1.431 175.092 176.300 0.371 0.000 1.196 717 D CA 0.094 54.251 54.000 0.262 0.000 0.979 717 D CB -0.805 40.117 40.800 0.203 0.000 1.059 717 D HN 0.535 nan 8.370 nan 0.000 0.515 718 Y N 1.414 121.886 120.300 0.287 0.000 2.513 718 Y HA 0.556 5.130 4.550 0.039 0.000 0.340 718 Y C -1.591 174.491 175.900 0.303 0.000 1.055 718 Y CA -1.030 57.207 58.100 0.229 0.000 1.020 718 Y CB 1.591 40.145 38.460 0.156 0.000 1.301 718 Y HN 0.256 nan 8.280 nan 0.000 0.453 719 A N 5.454 128.063 122.820 -0.352 0.000 2.331 719 A HA 0.675 5.018 4.320 0.039 0.000 0.320 719 A C -2.211 175.096 177.584 -0.462 0.000 1.138 719 A CA -0.664 51.220 52.037 -0.255 0.000 0.790 719 A CB 1.177 19.874 19.000 -0.504 0.000 1.206 719 A HN 0.715 nan 8.150 nan 0.000 0.470 720 L N 3.482 124.654 121.223 -0.085 0.000 2.282 720 L HA 0.457 4.820 4.340 0.039 0.000 0.288 720 L C -0.766 176.115 176.870 0.017 0.000 1.033 720 L CA -0.509 54.347 54.840 0.027 0.000 0.807 720 L CB 0.965 43.177 42.059 0.256 0.000 1.209 720 L HN 0.562 nan 8.230 nan 0.000 0.423 721 L N 6.624 127.849 121.223 0.004 0.000 2.361 721 L HA 0.384 4.748 4.340 0.039 0.000 0.278 721 L C -0.062 176.861 176.870 0.088 0.000 1.113 721 L CA 0.480 55.341 54.840 0.034 0.000 0.849 721 L CB 0.631 42.696 42.059 0.010 0.000 1.155 721 L HN 0.842 nan 8.230 nan 0.000 0.452 722 M N 2.525 122.170 119.600 0.074 0.000 2.534 722 M HA 0.320 4.823 4.480 0.039 0.000 0.280 722 M C -1.015 175.319 176.300 0.056 0.000 1.217 722 M CA -0.633 54.718 55.300 0.085 0.000 0.893 722 M CB 2.737 35.407 32.600 0.117 0.000 1.730 722 M HN 0.522 nan 8.290 nan 0.000 0.483 723 E N 1.028 121.268 120.200 0.067 0.000 2.373 723 E HA 0.110 4.484 4.350 0.039 0.000 0.267 723 E C 0.797 177.453 176.600 0.094 0.000 1.032 723 E CA 0.234 56.661 56.400 0.046 0.000 0.889 723 E CB 0.932 30.676 29.700 0.073 0.000 0.984 723 E HN 0.745 nan 8.360 nan 0.000 0.425 724 S N 1.721 117.439 115.700 0.030 0.000 2.383 724 S HA -0.240 4.253 4.470 0.039 0.000 0.229 724 S C 1.970 176.650 174.600 0.132 0.000 1.030 724 S CA 1.717 59.948 58.200 0.051 0.000 1.002 724 S CB -0.780 62.410 63.200 -0.017 0.000 0.829 724 S HN 0.719 nan 8.310 nan 0.000 0.467 725 T N 0.674 115.323 114.554 0.158 0.000 2.684 725 T HA -0.097 4.276 4.350 0.039 0.000 0.267 725 T C 2.013 177.067 174.700 0.591 0.000 1.036 725 T CA 1.730 64.021 62.100 0.320 0.000 1.148 725 T CB -1.073 68.015 68.868 0.368 0.000 0.863 725 T HN 0.431 nan 8.240 nan 0.000 0.436 726 S N 1.411 117.413 115.700 0.503 0.000 2.387 726 S HA 0.151 4.645 4.470 0.039 0.000 0.226 726 S C 2.032 176.846 174.600 0.356 0.000 1.026 726 S CA 0.839 59.307 58.200 0.447 0.000 0.972 726 S CB -0.491 62.942 63.200 0.388 0.000 0.814 726 S HN 0.476 nan 8.310 nan 0.000 0.477 727 I N 1.618 122.352 120.570 0.274 0.000 2.179 727 I HA -0.208 3.986 4.170 0.039 0.000 0.242 727 I C 2.714 178.965 176.117 0.223 0.000 1.088 727 I CA 1.341 62.765 61.300 0.207 0.000 1.357 727 I CB -0.346 37.741 38.000 0.145 0.000 1.051 727 I HN 0.355 nan 8.210 nan 0.000 0.409 728 E N 0.479 120.848 120.200 0.282 0.000 2.118 728 E HA -0.303 4.070 4.350 0.039 0.000 0.195 728 E C 2.249 179.066 176.600 0.363 0.000 0.992 728 E CA 1.503 58.087 56.400 0.306 0.000 0.804 728 E CB -0.190 29.706 29.700 0.326 0.000 0.741 728 E HN 0.497 nan 8.360 nan 0.000 0.458 729 Y N 0.826 121.284 120.300 0.264 0.000 2.128 729 Y HA -0.259 4.315 4.550 0.040 0.000 0.284 729 Y C 2.051 177.948 175.900 -0.006 0.000 1.154 729 Y CA 1.726 59.799 58.100 -0.045 0.000 1.149 729 Y CB -0.526 37.743 38.460 -0.318 0.000 0.976 729 Y HN -0.105 nan 8.280 nan 0.000 0.505 730 V N 0.168 120.066 119.914 -0.027 0.000 2.295 730 V HA -0.318 3.825 4.120 0.039 0.000 0.246 730 V C 2.571 178.617 176.094 -0.081 0.000 1.049 730 V CA 2.601 64.838 62.300 -0.105 0.000 1.024 730 V CB -1.437 30.424 31.823 0.064 0.000 0.648 730 V HN 0.701 nan 8.190 nan 0.000 0.447 731 T N -2.523 112.036 114.554 0.007 0.000 2.915 731 T HA -0.200 4.173 4.350 0.039 0.000 0.269 731 T C 1.764 176.459 174.700 -0.008 0.000 1.071 731 T CA 0.933 63.041 62.100 0.013 0.000 1.132 731 T CB -0.292 68.606 68.868 0.050 0.000 0.878 731 T HN 0.409 nan 8.240 nan 0.000 0.479 732 Q N 0.907 120.699 119.800 -0.014 0.000 2.226 732 Q HA 0.038 4.401 4.340 0.039 0.000 0.204 732 Q C 2.141 178.092 176.000 -0.081 0.000 0.975 732 Q CA 1.104 56.892 55.803 -0.025 0.000 0.866 732 Q CB -0.115 28.627 28.738 0.006 0.000 0.915 732 Q HN 0.608 nan 8.270 nan 0.000 0.440 733 R N -0.290 120.121 120.500 -0.148 0.000 2.365 733 R HA 0.115 4.479 4.340 0.039 0.000 0.223 733 R C 0.273 176.513 176.300 -0.100 0.000 0.899 733 R CA -0.034 55.969 56.100 -0.163 0.000 1.059 733 R CB 0.574 30.693 30.300 -0.301 0.000 1.086 733 R HN -0.040 nan 8.270 nan 0.000 0.522 734 N N 0.260 118.917 118.700 -0.072 0.000 2.558 734 N HA 0.011 4.775 4.740 0.039 0.000 0.285 734 N C 0.239 175.733 175.510 -0.027 0.000 1.112 734 N CA -0.479 52.546 53.050 -0.043 0.000 0.857 734 N CB 1.224 39.690 38.487 -0.035 0.000 1.376 734 N HN 0.139 nan 8.380 nan 0.000 0.526 735 C N 1.903 121.189 119.300 -0.022 0.000 2.511 735 C HA 0.252 4.736 4.460 0.039 0.000 0.277 735 C C 1.288 176.269 174.990 -0.015 0.000 1.451 735 C CA -0.381 58.628 59.018 -0.015 0.000 1.735 735 C CB -0.892 26.840 27.740 -0.012 0.000 1.704 735 C HN 0.554 nan 8.230 nan 0.000 0.571 736 N N 0.959 119.647 118.700 -0.020 0.000 2.422 736 N HA 0.222 4.986 4.740 0.039 0.000 0.181 736 N C 0.316 175.806 175.510 -0.034 0.000 1.080 736 N CA 0.518 53.550 53.050 -0.029 0.000 0.893 736 N CB 0.266 38.733 38.487 -0.034 0.000 0.973 736 N HN 0.591 nan 8.380 nan 0.000 0.456 737 L N -0.236 120.978 121.223 -0.016 0.000 2.334 737 L HA 0.460 4.823 4.340 0.039 0.000 0.272 737 L C 0.324 177.205 176.870 0.019 0.000 1.020 737 L CA -0.326 54.514 54.840 -0.000 0.000 0.812 737 L CB 2.064 44.135 42.059 0.019 0.000 1.264 737 L HN -0.189 nan 8.230 nan 0.000 0.439 738 T N 0.288 114.867 114.554 0.041 0.000 2.868 738 T HA 0.180 4.553 4.350 0.039 0.000 0.306 738 T C -1.213 173.533 174.700 0.077 0.000 1.224 738 T CA -0.517 61.614 62.100 0.052 0.000 1.012 738 T CB 1.964 70.857 68.868 0.041 0.000 1.221 738 T HN 0.633 nan 8.240 nan 0.000 0.499 739 Q N 2.942 122.782 119.800 0.067 0.000 2.304 739 Q HA 0.399 4.762 4.340 0.039 0.000 0.260 739 Q C -0.681 175.355 176.000 0.058 0.000 0.965 739 Q CA -0.456 55.386 55.803 0.064 0.000 0.898 739 Q CB 0.432 29.201 28.738 0.051 0.000 1.196 739 Q HN 0.496 nan 8.270 nan 0.000 0.402 740 I N 4.314 124.918 120.570 0.056 0.000 2.321 740 I HA 0.396 4.589 4.170 0.039 0.000 0.291 740 I C 0.951 177.077 176.117 0.015 0.000 0.998 740 I CA 0.631 61.958 61.300 0.044 0.000 1.227 740 I CB 0.084 38.110 38.000 0.042 0.000 1.368 740 I HN 0.984 nan 8.210 nan 0.000 0.466 741 G N 5.115 113.923 108.800 0.013 0.000 2.698 741 G HA2 -0.084 3.899 3.960 0.039 0.000 0.233 741 G HA3 -0.084 3.899 3.960 0.039 0.000 0.233 741 G C 0.123 175.024 174.900 0.002 0.000 1.352 741 G CA -0.257 44.846 45.100 0.006 0.000 0.879 741 G HN 0.974 nan 8.290 nan 0.000 0.567 742 G N -1.556 107.243 108.800 -0.002 0.000 2.736 742 G HA2 0.660 4.644 3.960 0.039 0.000 0.229 742 G HA3 0.660 4.644 3.960 0.039 0.000 0.229 742 G C 0.078 174.960 174.900 -0.030 0.000 1.380 742 G CA -0.731 44.361 45.100 -0.013 0.000 1.040 742 G HN 0.972 nan 8.290 nan 0.000 0.568 743 L N 0.589 121.783 121.223 -0.047 0.000 2.305 743 L HA 0.316 4.679 4.340 0.039 0.000 0.281 743 L C 1.080 177.891 176.870 -0.099 0.000 1.085 743 L CA -0.335 54.453 54.840 -0.087 0.000 0.813 743 L CB 1.673 43.672 42.059 -0.100 0.000 1.157 743 L HN 0.425 nan 8.230 nan 0.000 0.436 744 I N 1.061 121.527 120.570 -0.173 0.000 2.716 744 I HA -0.080 4.113 4.170 0.039 0.000 0.259 744 I C 0.433 176.376 176.117 -0.290 0.000 1.172 744 I CA 0.713 61.881 61.300 -0.221 0.000 1.478 744 I CB 0.062 37.818 38.000 -0.407 0.000 1.104 744 I HN 0.776 nan 8.210 nan 0.000 0.439 745 D N -1.389 118.800 120.400 -0.350 0.000 2.812 745 D HA 0.304 4.967 4.640 0.039 0.000 0.318 745 D C -0.771 175.403 176.300 -0.210 0.000 1.234 745 D CA -0.635 53.202 54.000 -0.273 0.000 0.989 745 D CB 1.588 42.151 40.800 -0.395 0.000 1.442 745 D HN -0.235 nan 8.370 nan 0.000 0.537 746 S N -1.071 114.525 115.700 -0.172 0.000 2.736 746 S HA 0.619 5.112 4.470 0.039 0.000 0.285 746 S C -1.054 173.443 174.600 -0.172 0.000 1.163 746 S CA -0.704 57.399 58.200 -0.161 0.000 1.025 746 S CB 0.152 63.282 63.200 -0.117 0.000 1.030 746 S HN 0.683 nan 8.310 nan 0.000 0.486 747 K N 2.438 122.707 120.400 -0.219 0.000 2.228 747 K HA 0.827 5.171 4.320 0.039 0.000 0.261 747 K C -0.327 176.083 176.600 -0.317 0.000 0.941 747 K CA -1.191 54.951 56.287 -0.243 0.000 0.792 747 K CB 0.643 32.999 32.500 -0.241 0.000 1.495 747 K HN 0.635 nan 8.250 nan 0.000 0.387 748 G N -0.230 108.348 108.800 -0.369 0.000 2.690 748 G HA2 0.547 4.530 3.960 0.039 0.000 0.291 748 G HA3 0.547 4.530 3.960 0.039 0.000 0.291 748 G C -1.965 172.636 174.900 -0.497 0.000 1.403 748 G CA -0.833 43.995 45.100 -0.453 0.000 0.864 748 G HN 0.392 nan 8.290 nan 0.000 0.480 749 Y N -0.253 119.744 120.300 -0.505 0.000 2.323 749 Y HA 0.579 5.150 4.550 0.035 0.000 0.331 749 Y C 1.008 176.424 175.900 -0.807 0.000 1.092 749 Y CA -0.370 57.350 58.100 -0.633 0.000 1.150 749 Y CB 2.262 40.230 38.460 -0.821 0.000 1.200 749 Y HN 0.704 nan 8.280 nan 0.000 0.472 750 G N 1.114 109.826 108.800 -0.146 0.000 2.605 750 G HA2 0.508 4.491 3.960 0.039 0.000 0.296 750 G HA3 0.508 4.491 3.960 0.039 0.000 0.296 750 G C -1.582 173.620 174.900 0.503 0.000 1.304 750 G CA -0.816 44.371 45.100 0.146 0.000 0.941 750 G HN 0.429 nan 8.290 nan 0.000 0.475 751 V N 0.668 120.885 119.914 0.506 0.000 2.521 751 V HA 0.481 4.624 4.120 0.039 0.000 0.286 751 V C 1.261 177.443 176.094 0.147 0.000 1.034 751 V CA 0.276 62.762 62.300 0.311 0.000 1.045 751 V CB 0.910 32.847 31.823 0.191 0.000 0.974 751 V HN 0.898 nan 8.190 nan 0.000 0.480 752 G N 3.492 112.275 108.800 -0.028 0.000 2.420 752 G HA2 0.631 4.615 3.960 0.039 0.000 0.284 752 G HA3 0.631 4.615 3.960 0.039 0.000 0.284 752 G C -0.093 174.664 174.900 -0.239 0.000 1.177 752 G CA 0.082 44.978 45.100 -0.340 0.000 0.841 752 G HN 0.884 nan 8.290 nan 0.000 0.527 753 T N -0.459 113.934 114.554 -0.269 0.000 2.896 753 T HA 0.698 5.071 4.350 0.039 0.000 0.297 753 T C -3.151 171.431 174.700 -0.196 0.000 1.108 753 T CA -1.858 60.129 62.100 -0.188 0.000 1.004 753 T CB 2.380 71.186 68.868 -0.103 0.000 1.159 753 T HN 0.249 nan 8.240 nan 0.000 0.499 754 P HA 0.239 nan 4.420 nan 0.000 0.269 754 P C 0.310 177.568 177.300 -0.071 0.000 1.209 754 P CA -0.590 62.458 63.100 -0.087 0.000 0.776 754 P CB -0.005 31.642 31.700 -0.087 0.000 0.876 755 I N -1.336 119.205 120.570 -0.048 0.000 2.845 755 I HA 0.223 4.416 4.170 0.039 0.000 0.296 755 I C 1.312 177.423 176.117 -0.011 0.000 1.216 755 I CA 0.463 61.739 61.300 -0.040 0.000 1.438 755 I CB -0.915 37.062 38.000 -0.039 0.000 1.342 755 I HN 0.710 nan 8.210 nan 0.000 0.577 756 G N 3.390 112.177 108.800 -0.022 0.000 2.195 756 G HA2 -0.297 3.686 3.960 0.039 0.000 0.246 756 G HA3 -0.297 3.686 3.960 0.039 0.000 0.246 756 G C 0.435 175.315 174.900 -0.033 0.000 0.984 756 G CA 0.240 45.329 45.100 -0.018 0.000 0.633 756 G HN 1.064 nan 8.290 nan 0.000 0.525 757 S N 1.706 117.382 115.700 -0.041 0.000 2.537 757 S HA 0.417 4.911 4.470 0.039 0.000 0.286 757 S C 0.229 174.792 174.600 -0.062 0.000 1.299 757 S CA -0.099 58.074 58.200 -0.045 0.000 1.067 757 S CB 1.121 64.313 63.200 -0.014 0.000 0.864 757 S HN 0.248 nan 8.310 nan 0.000 0.494 758 P HA -0.061 nan 4.420 nan 0.000 0.223 758 P C 0.591 177.759 177.300 -0.219 0.000 1.151 758 P CA 1.087 64.067 63.100 -0.200 0.000 0.787 758 P CB -0.088 31.433 31.700 -0.298 0.000 0.788 759 Y N 0.062 120.317 120.300 -0.073 0.000 2.352 759 Y HA -0.079 4.491 4.550 0.033 0.000 0.292 759 Y C 2.953 178.827 175.900 -0.045 0.000 1.136 759 Y CA 0.632 58.686 58.100 -0.076 0.000 1.227 759 Y CB -0.487 37.883 38.460 -0.150 0.000 0.991 759 Y HN -0.156 nan 8.280 nan 0.000 0.545 760 R N 0.971 121.520 120.500 0.082 0.000 2.070 760 R HA -0.182 4.182 4.340 0.039 0.000 0.233 760 R C 1.185 177.526 176.300 0.069 0.000 1.137 760 R CA 2.171 58.310 56.100 0.064 0.000 0.945 760 R CB -0.522 29.796 30.300 0.029 0.000 0.845 760 R HN 0.303 nan 8.270 nan 0.000 0.430 761 D N 0.415 120.840 120.400 0.042 0.000 2.183 761 D HA -0.083 4.581 4.640 0.039 0.000 0.203 761 D C 1.895 178.227 176.300 0.055 0.000 0.969 761 D CA 0.975 55.001 54.000 0.042 0.000 0.842 761 D CB 0.003 40.815 40.800 0.019 0.000 0.957 761 D HN 0.299 nan 8.370 nan 0.000 0.484 762 K N 0.325 120.759 120.400 0.057 0.000 2.057 762 K HA -0.052 4.292 4.320 0.039 0.000 0.207 762 K C 2.254 178.926 176.600 0.121 0.000 1.049 762 K CA 0.639 56.977 56.287 0.084 0.000 0.931 762 K CB 0.009 32.564 32.500 0.092 0.000 0.714 762 K HN 0.159 nan 8.250 nan 0.000 0.440 763 I N 0.818 121.471 120.570 0.138 0.000 2.226 763 I HA -0.266 3.927 4.170 0.039 0.000 0.245 763 I C 2.217 178.409 176.117 0.125 0.000 1.100 763 I CA 1.206 62.591 61.300 0.141 0.000 1.374 763 I CB -0.455 37.625 38.000 0.133 0.000 1.057 763 I HN 0.169 nan 8.210 nan 0.000 0.413 764 T N 1.264 115.886 114.554 0.113 0.000 2.665 764 T HA -0.196 4.177 4.350 0.039 0.000 0.268 764 T C 1.898 176.652 174.700 0.089 0.000 1.035 764 T CA 1.659 63.822 62.100 0.104 0.000 1.151 764 T CB -0.328 68.591 68.868 0.085 0.000 0.862 764 T HN 0.241 nan 8.240 nan 0.000 0.438 765 I N 1.144 121.761 120.570 0.077 0.000 2.179 765 I HA -0.207 3.986 4.170 0.039 0.000 0.242 765 I C 2.876 179.034 176.117 0.070 0.000 1.088 765 I CA 1.202 62.541 61.300 0.065 0.000 1.357 765 I CB -0.478 37.556 38.000 0.055 0.000 1.051 765 I HN 0.198 nan 8.210 nan 0.000 0.409 766 A N 0.916 123.785 122.820 0.082 0.000 1.902 766 A HA -0.188 4.156 4.320 0.039 0.000 0.217 766 A C 2.309 179.938 177.584 0.075 0.000 1.181 766 A CA 1.582 53.665 52.037 0.076 0.000 0.623 766 A CB -0.857 18.197 19.000 0.089 0.000 0.818 766 A HN 0.387 nan 8.150 nan 0.000 0.443 767 I N -0.281 120.348 120.570 0.098 0.000 2.226 767 I HA -0.270 3.924 4.170 0.039 0.000 0.245 767 I C 2.369 178.548 176.117 0.103 0.000 1.100 767 I CA 1.130 62.501 61.300 0.119 0.000 1.374 767 I CB -0.319 37.786 38.000 0.175 0.000 1.057 767 I HN 0.309 nan 8.210 nan 0.000 0.413 768 L N 0.070 121.346 121.223 0.087 0.000 2.042 768 L HA -0.280 4.083 4.340 0.039 0.000 0.210 768 L C 2.685 179.590 176.870 0.059 0.000 1.076 768 L CA 1.516 56.397 54.840 0.069 0.000 0.749 768 L CB -0.683 41.410 42.059 0.057 0.000 0.893 768 L HN 0.398 nan 8.230 nan 0.000 0.432 769 Q N 0.602 120.435 119.800 0.055 0.000 2.020 769 Q HA -0.221 4.143 4.340 0.039 0.000 0.202 769 Q C 2.412 178.440 176.000 0.047 0.000 0.982 769 Q CA 1.621 57.451 55.803 0.045 0.000 0.838 769 Q CB -0.117 28.646 28.738 0.041 0.000 0.899 769 Q HN 0.494 nan 8.270 nan 0.000 0.423 770 L N 0.636 121.890 121.223 0.053 0.000 2.081 770 L HA -0.255 4.108 4.340 0.039 0.000 0.212 770 L C 2.737 179.650 176.870 0.072 0.000 1.080 770 L CA 1.542 56.415 54.840 0.055 0.000 0.754 770 L CB -0.526 41.564 42.059 0.052 0.000 0.893 770 L HN 0.356 nan 8.230 nan 0.000 0.433 771 Q N 0.740 120.588 119.800 0.081 0.000 2.046 771 Q HA -0.258 4.105 4.340 0.039 0.000 0.200 771 Q C 1.968 178.004 176.000 0.060 0.000 0.975 771 Q CA 2.016 57.868 55.803 0.083 0.000 0.836 771 Q CB -0.182 28.604 28.738 0.081 0.000 0.896 771 Q HN 0.392 nan 8.270 nan 0.000 0.428 772 E N 0.677 120.906 120.200 0.048 0.000 2.114 772 E HA -0.237 4.137 4.350 0.039 0.000 0.199 772 E C 1.345 177.966 176.600 0.034 0.000 1.008 772 E CA 2.048 58.469 56.400 0.035 0.000 0.810 772 E CB -0.204 29.516 29.700 0.032 0.000 0.739 772 E HN 0.623 nan 8.360 nan 0.000 0.456 773 E N -1.308 118.916 120.200 0.040 0.000 2.511 773 E HA 0.086 4.459 4.350 0.039 0.000 0.196 773 E C 1.078 177.708 176.600 0.050 0.000 1.066 773 E CA 0.352 56.776 56.400 0.039 0.000 0.871 773 E CB 0.042 29.763 29.700 0.036 0.000 0.863 773 E HN 0.493 nan 8.360 nan 0.000 0.520 774 G N 1.728 110.566 108.800 0.063 0.000 2.162 774 G HA2 -0.384 3.600 3.960 0.039 0.000 0.260 774 G HA3 -0.384 3.600 3.960 0.039 0.000 0.260 774 G C 0.907 175.882 174.900 0.126 0.000 0.976 774 G CA 0.806 45.961 45.100 0.091 0.000 0.655 774 G HN 0.269 nan 8.290 nan 0.000 0.533 775 K N -0.314 120.143 120.400 0.096 0.000 2.148 775 K HA 0.183 4.526 4.320 0.039 0.000 0.204 775 K C 2.536 179.203 176.600 0.111 0.000 1.050 775 K CA 1.246 57.585 56.287 0.086 0.000 0.942 775 K CB -0.183 32.347 32.500 0.050 0.000 0.724 775 K HN 0.479 nan 8.250 nan 0.000 0.446 776 L N -0.202 121.108 121.223 0.144 0.000 2.056 776 L HA -0.200 4.163 4.340 0.039 0.000 0.207 776 L C 2.554 179.573 176.870 0.249 0.000 1.078 776 L CA 1.353 56.319 54.840 0.210 0.000 0.749 776 L CB -0.584 41.616 42.059 0.235 0.000 0.901 776 L HN 0.283 nan 8.230 nan 0.000 0.433 777 H N 0.314 119.457 119.070 0.122 0.000 2.321 777 H HA -0.165 4.413 4.556 0.037 0.000 0.300 777 H C 2.321 177.720 175.328 0.118 0.000 1.087 777 H CA 1.871 57.978 56.048 0.098 0.000 1.319 777 H CB 0.007 29.804 29.762 0.059 0.000 1.379 777 H HN 0.120 nan 8.280 nan 0.000 0.501 778 M N -0.683 118.966 119.600 0.083 0.000 2.117 778 M HA -0.188 4.315 4.480 0.039 0.000 0.262 778 M C 2.406 178.742 176.300 0.060 0.000 1.065 778 M CA 1.767 57.083 55.300 0.026 0.000 1.114 778 M CB -0.193 32.448 32.600 0.069 0.000 1.361 778 M HN 0.364 nan 8.290 nan 0.000 0.408 779 M N -0.334 119.355 119.600 0.148 0.000 2.117 779 M HA -0.200 4.304 4.480 0.039 0.000 0.262 779 M C 2.230 178.870 176.300 0.568 0.000 1.065 779 M CA 1.540 57.014 55.300 0.290 0.000 1.114 779 M CB -0.425 32.232 32.600 0.094 0.000 1.361 779 M HN 0.087 nan 8.290 nan 0.000 0.408 780 K N 0.628 121.297 120.400 0.448 0.000 2.026 780 K HA -0.160 4.183 4.320 0.039 0.000 0.208 780 K C 1.840 178.614 176.600 0.290 0.000 1.048 780 K CA 1.382 57.842 56.287 0.287 0.000 0.929 780 K CB -0.009 32.421 32.500 -0.116 0.000 0.713 780 K HN 0.134 nan 8.250 nan 0.000 0.439 781 E N 0.741 120.964 120.200 0.038 0.000 2.077 781 E HA -0.222 4.152 4.350 0.039 0.000 0.193 781 E C 1.889 178.542 176.600 0.089 0.000 0.989 781 E CA 1.123 57.532 56.400 0.016 0.000 0.800 781 E CB -0.177 29.436 29.700 -0.145 0.000 0.746 781 E HN 0.406 nan 8.360 nan 0.000 0.452 782 K N -0.269 120.158 120.400 0.045 0.000 2.063 782 K HA -0.178 4.165 4.320 0.039 0.000 0.208 782 K C 1.737 178.200 176.600 -0.229 0.000 1.048 782 K CA 1.620 57.804 56.287 -0.172 0.000 0.928 782 K CB -0.167 32.138 32.500 -0.325 0.000 0.713 782 K HN 0.122 nan 8.250 nan 0.000 0.442 783 W N -1.306 120.160 121.300 0.277 0.000 2.996 783 W HA 0.117 4.799 4.660 0.036 0.000 0.270 783 W C 1.833 178.406 176.519 0.089 0.000 1.280 783 W CA -0.677 56.772 57.345 0.173 0.000 1.549 783 W CB 0.130 29.686 29.460 0.161 0.000 1.079 783 W HN 0.155 nan 8.180 nan 0.000 0.629 784 W N -0.493 120.945 121.300 0.229 0.000 2.699 784 W HA 0.125 4.811 4.660 0.042 0.000 0.267 784 W C 2.140 178.730 176.519 0.117 0.000 1.182 784 W CA 0.222 57.687 57.345 0.200 0.000 1.453 784 W CB -0.184 29.355 29.460 0.133 0.000 1.054 784 W HN -0.228 nan 8.180 nan 0.000 0.595 785 R N -0.528 120.144 120.500 0.287 0.000 2.005 785 R HA 0.161 4.524 4.340 0.039 0.000 0.213 785 R C 1.882 178.222 176.300 0.068 0.000 1.308 785 R CA 2.260 58.444 56.100 0.141 0.000 1.022 785 R CB -0.528 29.831 30.300 0.099 0.000 0.883 785 R HN 0.128 nan 8.270 nan 0.000 0.470 786 G N -1.776 107.038 108.800 0.024 0.000 4.308 786 G HA2 -0.001 3.983 3.960 0.039 0.000 0.198 786 G HA3 -0.001 3.983 3.960 0.039 0.000 0.198 786 G C -0.616 174.221 174.900 -0.104 0.000 0.980 786 G CA -0.547 44.528 45.100 -0.042 0.000 0.961 786 G HN 0.214 nan 8.290 nan 0.000 0.318 787 N N 1.058 119.715 118.700 -0.072 0.000 2.443 787 N HA 0.561 5.324 4.740 0.039 0.000 0.295 787 N C -0.711 174.748 175.510 -0.086 0.000 1.076 787 N CA 0.310 53.308 53.050 -0.086 0.000 0.919 787 N CB 2.046 40.503 38.487 -0.051 0.000 1.176 787 N HN 0.449 nan 8.380 nan 0.000 0.487 788 G N 0.457 109.195 108.800 -0.103 0.000 2.638 788 G HA2 0.493 4.476 3.960 0.039 0.000 0.302 788 G HA3 0.493 4.476 3.960 0.039 0.000 0.302 788 G C -0.220 174.586 174.900 -0.157 0.000 1.365 788 G CA -0.376 44.652 45.100 -0.120 0.000 0.987 788 G HN 0.631 nan 8.290 nan 0.000 0.495 789 C N 0.000 119.185 119.300 -0.192 0.000 2.653 789 C HA 0.000 4.483 4.460 0.039 0.000 0.325 789 C CA 0.000 58.917 59.018 -0.168 0.000 1.963 789 C CB 0.000 27.668 27.740 -0.120 0.000 2.134 789 C HN 0.000 nan 8.230 nan 0.000 0.568