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 3fvg_1_B 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 0.000 177.618 177.584 0.057 0.000 1.274 415 A CA 0.000 52.063 52.037 0.043 0.000 0.836 415 A CB 0.000 19.023 19.000 0.039 0.000 0.831 416 N N 1.364 120.111 118.700 0.078 0.000 2.412 416 N HA 0.082 4.925 4.740 0.171 0.000 0.254 416 N C 0.391 175.958 175.510 0.094 0.000 1.232 416 N CA 0.214 53.326 53.050 0.103 0.000 0.880 416 N CB 0.366 38.944 38.487 0.153 0.000 1.076 416 N HN 0.731 nan 8.380 nan 0.000 0.458 417 R N 0.832 121.383 120.500 0.086 0.000 2.585 417 R HA -0.013 4.429 4.340 0.171 0.000 0.275 417 R C -0.370 175.962 176.300 0.052 0.000 1.018 417 R CA 0.217 56.352 56.100 0.060 0.000 1.072 417 R CB 0.243 30.575 30.300 0.053 0.000 0.953 417 R HN 0.414 nan 8.270 nan 0.000 0.419 418 T N 6.102 120.682 114.554 0.043 0.000 2.817 418 T HA 0.126 4.578 4.350 0.171 0.000 0.295 418 T C 0.303 175.007 174.700 0.006 0.000 0.958 418 T CA -0.127 62.004 62.100 0.050 0.000 1.157 418 T CB 0.198 69.089 68.868 0.039 0.000 0.898 418 T HN 0.372 nan 8.240 nan 0.000 0.536 419 L N 4.260 125.472 121.223 -0.018 0.000 2.349 419 L HA 0.418 4.860 4.340 0.171 0.000 0.275 419 L C 0.439 177.279 176.870 -0.050 0.000 1.115 419 L CA -0.567 54.174 54.840 -0.164 0.000 0.820 419 L CB 0.518 42.275 42.059 -0.504 0.000 1.135 419 L HN 0.511 nan 8.230 nan 0.000 0.445 420 I N 3.299 123.817 120.570 -0.088 0.000 2.325 420 I HA 0.205 4.477 4.170 0.171 0.000 0.291 420 I C -0.270 175.800 176.117 -0.079 0.000 1.019 420 I CA -0.468 60.806 61.300 -0.043 0.000 1.302 420 I CB 1.576 39.551 38.000 -0.042 0.000 1.401 420 I HN 0.228 nan 8.210 nan 0.000 0.485 421 V N 5.333 125.225 119.914 -0.036 0.000 2.370 421 V HA 0.217 4.439 4.120 0.171 0.000 0.283 421 V C 0.369 176.406 176.094 -0.095 0.000 1.023 421 V CA -0.457 61.794 62.300 -0.083 0.000 0.857 421 V CB 1.611 33.394 31.823 -0.066 0.000 0.985 421 V HN 0.743 nan 8.190 nan 0.000 0.443 422 T N 3.975 118.456 114.554 -0.122 0.000 2.856 422 T HA 0.559 5.012 4.350 0.171 0.000 0.292 422 T C -0.129 174.467 174.700 -0.172 0.000 0.980 422 T CA 0.247 62.266 62.100 -0.134 0.000 1.091 422 T CB 1.062 69.855 68.868 -0.125 0.000 0.936 422 T HN 0.932 nan 8.240 nan 0.000 0.503 423 T N 3.466 117.892 114.554 -0.213 0.000 2.671 423 T HA 0.700 5.153 4.350 0.171 0.000 0.300 423 T C -1.818 172.698 174.700 -0.305 0.000 1.238 423 T CA -0.639 61.302 62.100 -0.266 0.000 1.020 423 T CB 1.089 69.772 68.868 -0.309 0.000 1.503 423 T HN 0.677 nan 8.240 nan 0.000 0.497 424 I N 1.233 121.600 120.570 -0.339 0.000 2.827 424 I HA 0.516 4.789 4.170 0.171 0.000 0.298 424 I C -1.290 174.656 176.117 -0.285 0.000 1.235 424 I CA -1.176 59.919 61.300 -0.341 0.000 1.021 424 I CB 1.754 39.440 38.000 -0.523 0.000 1.259 424 I HN 0.601 nan 8.210 nan 0.000 0.427 425 L N 5.660 126.744 121.223 -0.232 0.000 2.410 425 L HA 0.314 4.756 4.340 0.171 0.000 0.273 425 L C -0.569 176.244 176.870 -0.096 0.000 1.144 425 L CA 0.492 55.217 54.840 -0.192 0.000 0.863 425 L CB 0.250 42.206 42.059 -0.173 0.000 1.140 425 L HN 0.486 nan 8.230 nan 0.000 0.463 426 E N 2.691 122.851 120.200 -0.067 0.000 2.499 426 E HA 0.109 4.562 4.350 0.171 0.000 0.327 426 E C -0.949 175.645 176.600 -0.009 0.000 0.929 426 E CA -0.378 56.037 56.400 0.024 0.000 0.788 426 E CB 0.980 30.738 29.700 0.097 0.000 1.452 426 E HN 0.496 nan 8.360 nan 0.000 0.387 427 E N 4.792 124.937 120.200 -0.091 0.000 2.384 427 E HA 0.172 4.625 4.350 0.171 0.000 0.266 427 E C -1.642 174.551 176.600 -0.678 0.000 1.012 427 E CA -1.529 54.693 56.400 -0.297 0.000 0.901 427 E CB 0.793 30.402 29.700 -0.152 0.000 0.967 427 E HN 0.260 nan 8.360 nan 0.000 0.435 428 P HA 0.058 nan 4.420 nan 0.000 0.259 428 P C -0.285 176.524 177.300 -0.820 0.000 1.530 428 P CA 0.109 62.646 63.100 -0.939 0.000 1.022 428 P CB 0.024 31.054 31.700 -1.116 0.000 1.514 429 Y N 0.084 120.121 120.300 -0.438 0.000 2.184 429 Y HA 0.013 4.670 4.550 0.177 0.000 0.290 429 Y C 1.337 177.040 175.900 -0.328 0.000 1.129 429 Y CA 1.012 58.944 58.100 -0.280 0.000 1.144 429 Y CB -0.091 38.279 38.460 -0.151 0.000 0.995 429 Y HN -0.248 nan 8.280 nan 0.000 0.513 430 V N 2.141 121.968 119.914 -0.145 0.000 2.610 430 V HA 0.362 4.585 4.120 0.171 0.000 0.298 430 V C -0.560 175.425 176.094 -0.181 0.000 1.067 430 V CA -0.856 61.324 62.300 -0.200 0.000 0.894 430 V CB 1.495 33.167 31.823 -0.252 0.000 1.015 430 V HN 0.182 nan 8.190 nan 0.000 0.432 431 M N 2.747 122.273 119.600 -0.124 0.000 2.622 431 M HA 0.684 5.267 4.480 0.171 0.000 0.276 431 M C -1.786 174.535 176.300 0.034 0.000 1.265 431 M CA -0.939 54.312 55.300 -0.082 0.000 0.850 431 M CB 2.199 34.773 32.600 -0.044 0.000 1.720 431 M HN 0.335 nan 8.290 nan 0.000 0.465 432 Y N 1.392 121.766 120.300 0.125 0.000 2.442 432 Y HA 0.333 4.987 4.550 0.173 0.000 0.330 432 Y C 0.820 176.734 175.900 0.025 0.000 1.129 432 Y CA 0.056 58.184 58.100 0.047 0.000 1.365 432 Y CB 0.374 38.831 38.460 -0.004 0.000 1.233 432 Y HN 0.597 nan 8.280 nan 0.000 0.529 433 R N 2.479 123.080 120.500 0.168 0.000 2.537 433 R HA 0.285 4.727 4.340 0.171 0.000 0.280 433 R C 0.029 176.372 176.300 0.071 0.000 1.058 433 R CA -0.287 55.878 56.100 0.109 0.000 1.057 433 R CB 0.239 30.581 30.300 0.070 0.000 0.973 433 R HN 0.746 nan 8.270 nan 0.000 0.438 434 K N 2.021 122.462 120.400 0.069 0.000 2.412 434 K HA 0.143 4.566 4.320 0.171 0.000 0.281 434 K C -0.315 176.290 176.600 0.008 0.000 1.027 434 K CA 0.114 56.423 56.287 0.036 0.000 0.989 434 K CB 1.245 33.772 32.500 0.043 0.000 0.935 434 K HN 0.654 nan 8.250 nan 0.000 0.475 435 S N 0.139 115.827 115.700 -0.020 0.000 2.537 435 S HA 0.547 5.120 4.470 0.171 0.000 0.270 435 S C 0.856 175.430 174.600 -0.043 0.000 1.142 435 S CA 0.414 58.592 58.200 -0.036 0.000 0.870 435 S CB 1.302 64.463 63.200 -0.065 0.000 1.112 435 S HN 0.902 nan 8.310 nan 0.000 0.466 436 D N 1.937 122.316 120.400 -0.035 0.000 2.162 436 D HA 0.273 5.016 4.640 0.171 0.000 0.205 436 D C 0.896 177.168 176.300 -0.046 0.000 0.964 436 D CA 1.499 55.478 54.000 -0.034 0.000 0.847 436 D CB -0.423 40.365 40.800 -0.021 0.000 0.988 436 D HN 0.913 nan 8.370 nan 0.000 0.480 437 K N 0.902 121.272 120.400 -0.050 0.000 2.087 437 K HA 0.623 5.046 4.320 0.171 0.000 0.255 437 K C -2.763 173.768 176.600 -0.115 0.000 0.988 437 K CA -1.468 54.784 56.287 -0.058 0.000 0.915 437 K CB 0.186 32.667 32.500 -0.032 0.000 1.043 437 K HN 0.197 nan 8.250 nan 0.000 0.457 438 P HA 0.261 nan 4.420 nan 0.000 0.268 438 P C -0.818 176.201 177.300 -0.469 0.000 1.204 438 P CA -0.215 62.695 63.100 -0.318 0.000 0.768 438 P CB 0.381 31.912 31.700 -0.282 0.000 0.842 439 L N 3.362 124.229 121.223 -0.593 0.000 2.330 439 L HA 0.541 4.984 4.340 0.171 0.000 0.271 439 L C -0.455 175.948 176.870 -0.778 0.000 1.013 439 L CA -0.814 53.719 54.840 -0.510 0.000 0.816 439 L CB 1.017 42.905 42.059 -0.286 0.000 1.287 439 L HN 0.364 nan 8.230 nan 0.000 0.435 440 Y N -0.290 119.958 120.300 -0.086 0.000 2.545 440 Y HA 0.685 5.337 4.550 0.171 0.000 0.348 440 Y C 0.785 176.647 175.900 -0.063 0.000 1.002 440 Y CA -0.081 57.975 58.100 -0.073 0.000 1.039 440 Y CB 1.809 40.242 38.460 -0.045 0.000 1.271 440 Y HN 0.786 nan 8.280 nan 0.000 0.467 441 G N 1.634 110.514 108.800 0.133 0.000 2.552 441 G HA2 -0.369 3.693 3.960 0.171 0.000 0.265 441 G HA3 -0.369 3.693 3.960 0.171 0.000 0.265 441 G C 0.638 175.593 174.900 0.092 0.000 1.234 441 G CA 0.506 45.671 45.100 0.108 0.000 0.944 441 G HN 0.674 nan 8.290 nan 0.000 0.568 442 N N 0.705 119.482 118.700 0.129 0.000 2.364 442 N HA -0.036 4.806 4.740 0.171 0.000 0.183 442 N C 1.649 177.241 175.510 0.136 0.000 1.022 442 N CA 1.461 54.645 53.050 0.222 0.000 0.883 442 N CB -0.404 38.173 38.487 0.151 0.000 0.965 442 N HN 0.606 nan 8.380 nan 0.000 0.438 443 D N 0.693 121.113 120.400 0.034 0.000 2.309 443 D HA -0.030 4.713 4.640 0.171 0.000 0.212 443 D C 1.610 177.852 176.300 -0.095 0.000 0.968 443 D CA 0.500 54.499 54.000 -0.001 0.000 0.882 443 D CB 0.139 40.940 40.800 0.001 0.000 0.918 443 D HN 0.167 nan 8.370 nan 0.000 0.503 444 R N -1.124 119.207 120.500 -0.282 0.000 2.152 444 R HA -0.009 4.433 4.340 0.171 0.000 0.232 444 R C -0.003 176.047 176.300 -0.415 0.000 1.117 444 R CA 0.527 56.333 56.100 -0.490 0.000 0.981 444 R CB 0.021 29.787 30.300 -0.890 0.000 0.870 444 R HN 0.154 nan 8.270 nan 0.000 0.451 445 F N 0.204 120.209 119.950 0.092 0.000 2.507 445 F HA 0.327 4.958 4.527 0.175 0.000 0.327 445 F C 0.213 176.024 175.800 0.018 0.000 1.068 445 F CA -1.308 56.709 58.000 0.027 0.000 0.965 445 F CB 1.457 40.444 39.000 -0.023 0.000 1.192 445 F HN -0.055 nan 8.300 nan 0.000 0.476 446 E N 0.244 120.548 120.200 0.174 0.000 2.449 446 E HA 0.849 5.302 4.350 0.171 0.000 0.278 446 E C -0.681 175.768 176.600 -0.252 0.000 0.992 446 E CA -1.313 55.122 56.400 0.058 0.000 0.807 446 E CB 2.490 32.306 29.700 0.193 0.000 1.350 446 E HN 0.955 nan 8.360 nan 0.000 0.462 447 G N -0.291 108.090 108.800 -0.697 0.000 2.361 447 G HA2 -0.152 3.911 3.960 0.171 0.000 0.331 447 G HA3 -0.152 3.911 3.960 0.171 0.000 0.331 447 G C -0.502 173.575 174.900 -1.370 0.000 1.324 447 G CA -0.316 43.847 45.100 -1.562 0.000 0.984 447 G HN 0.686 nan 8.290 nan 0.000 0.586 448 Y N -0.184 119.198 120.300 -1.531 0.000 2.151 448 Y HA -0.188 4.465 4.550 0.170 0.000 0.284 448 Y C 3.001 178.734 175.900 -0.278 0.000 1.166 448 Y CA 3.205 60.892 58.100 -0.687 0.000 1.163 448 Y CB -0.283 38.026 38.460 -0.251 0.000 0.974 448 Y HN 0.555 nan 8.280 nan 0.000 0.511 449 C N -0.163 119.139 119.300 0.002 0.000 2.446 449 C HA -0.096 4.466 4.460 0.171 0.000 0.279 449 C C 2.625 177.508 174.990 -0.178 0.000 1.366 449 C CA 0.336 59.321 59.018 -0.055 0.000 1.763 449 C CB -1.272 26.468 27.740 -0.001 0.000 1.929 449 C HN 0.584 nan 8.230 nan 0.000 0.509 450 L N 0.853 121.972 121.223 -0.174 0.000 2.056 450 L HA -0.084 4.358 4.340 0.171 0.000 0.207 450 L C 2.143 178.974 176.870 -0.065 0.000 1.078 450 L CA 1.993 56.781 54.840 -0.087 0.000 0.749 450 L CB -1.520 40.532 42.059 -0.011 0.000 0.901 450 L HN 0.312 nan 8.230 nan 0.000 0.433 451 D N -0.165 120.186 120.400 -0.080 0.000 2.117 451 D HA -0.176 4.567 4.640 0.171 0.000 0.197 451 D C 2.174 178.381 176.300 -0.154 0.000 0.987 451 D CA 0.730 54.708 54.000 -0.036 0.000 0.829 451 D CB -0.113 40.735 40.800 0.081 0.000 0.961 451 D HN 0.093 nan 8.370 nan 0.000 0.460 452 L N 0.506 121.552 121.223 -0.295 0.000 2.012 452 L HA -0.129 4.314 4.340 0.171 0.000 0.210 452 L C 2.115 178.839 176.870 -0.244 0.000 1.073 452 L CA 1.447 56.090 54.840 -0.328 0.000 0.748 452 L CB -0.607 41.178 42.059 -0.458 0.000 0.891 452 L HN 0.041 nan 8.230 nan 0.000 0.431 453 L N -0.760 120.306 121.223 -0.261 0.000 2.042 453 L HA -0.260 4.182 4.340 0.171 0.000 0.210 453 L C 2.600 179.317 176.870 -0.256 0.000 1.076 453 L CA 1.545 56.166 54.840 -0.365 0.000 0.749 453 L CB -0.482 41.213 42.059 -0.606 0.000 0.893 453 L HN 0.273 nan 8.230 nan 0.000 0.432 454 K N -0.581 119.771 120.400 -0.081 0.000 2.057 454 K HA -0.174 4.249 4.320 0.171 0.000 0.207 454 K C 2.048 178.610 176.600 -0.063 0.000 1.049 454 K CA 1.164 57.457 56.287 0.009 0.000 0.931 454 K CB -0.066 32.460 32.500 0.043 0.000 0.714 454 K HN 0.286 nan 8.250 nan 0.000 0.440 455 E N 0.985 121.131 120.200 -0.090 0.000 2.028 455 E HA -0.112 4.340 4.350 0.171 0.000 0.190 455 E C 2.224 178.762 176.600 -0.104 0.000 0.984 455 E CA 0.891 57.241 56.400 -0.083 0.000 0.800 455 E CB -0.215 29.438 29.700 -0.078 0.000 0.758 455 E HN 0.272 nan 8.360 nan 0.000 0.448 456 L N 1.551 122.698 121.223 -0.128 0.000 2.046 456 L HA -0.190 4.253 4.340 0.171 0.000 0.208 456 L C 2.735 179.468 176.870 -0.228 0.000 1.077 456 L CA 1.616 56.400 54.840 -0.094 0.000 0.747 456 L CB -0.674 41.371 42.059 -0.024 0.000 0.896 456 L HN 0.142 nan 8.230 nan 0.000 0.432 457 S N -0.597 114.804 115.700 -0.498 0.000 2.383 457 S HA -0.172 4.401 4.470 0.171 0.000 0.227 457 S C 1.741 176.055 174.600 -0.477 0.000 1.026 457 S CA 1.391 58.977 58.200 -1.023 0.000 0.981 457 S CB -0.549 62.125 63.200 -0.877 0.000 0.818 457 S HN 0.353 nan 8.310 nan 0.000 0.472 458 N N 1.830 120.390 118.700 -0.234 0.000 2.120 458 N HA 0.101 4.943 4.740 0.171 0.000 0.188 458 N C 1.563 177.025 175.510 -0.081 0.000 1.024 458 N CA 1.598 54.576 53.050 -0.120 0.000 0.852 458 N CB -0.509 37.936 38.487 -0.069 0.000 1.003 458 N HN 0.511 nan 8.380 nan 0.000 0.424 459 I N -0.311 120.218 120.570 -0.068 0.000 2.439 459 I HA -0.153 4.120 4.170 0.171 0.000 0.251 459 I C 1.300 177.435 176.117 0.029 0.000 1.139 459 I CA 0.854 62.148 61.300 -0.009 0.000 1.438 459 I CB 0.035 38.040 38.000 0.009 0.000 1.085 459 I HN 0.112 nan 8.210 nan 0.000 0.427 460 L N -0.343 120.903 121.223 0.039 0.000 2.638 460 L HA 0.342 4.784 4.340 0.171 0.000 0.232 460 L C 1.165 178.163 176.870 0.214 0.000 1.099 460 L CA 0.343 55.294 54.840 0.184 0.000 0.883 460 L CB 0.162 42.459 42.059 0.397 0.000 1.136 460 L HN 0.366 nan 8.230 nan 0.000 0.492 461 G N 1.408 110.248 108.800 0.066 0.000 2.255 461 G HA2 -0.271 3.792 3.960 0.171 0.000 0.239 461 G HA3 -0.271 3.792 3.960 0.171 0.000 0.239 461 G C -0.225 174.789 174.900 0.191 0.000 1.083 461 G CA 0.140 45.293 45.100 0.087 0.000 0.826 461 G HN 0.322 nan 8.290 nan 0.000 0.493 462 F N -1.212 118.793 119.950 0.091 0.000 2.613 462 F HA 0.869 5.498 4.527 0.171 0.000 0.314 462 F C 0.024 175.893 175.800 0.114 0.000 1.075 462 F CA -1.993 56.061 58.000 0.091 0.000 0.945 462 F CB 1.146 40.191 39.000 0.075 0.000 1.310 462 F HN 0.301 nan 8.300 nan 0.000 0.467 463 I N 0.512 121.261 120.570 0.297 0.000 2.947 463 I HA 0.845 5.117 4.170 0.171 0.000 0.314 463 I C -1.538 174.793 176.117 0.358 0.000 1.028 463 I CA -1.327 60.062 61.300 0.150 0.000 1.077 463 I CB 2.167 40.141 38.000 -0.044 0.000 1.274 463 I HN 0.872 nan 8.210 nan 0.000 0.485 464 Y N -0.469 119.938 120.300 0.178 0.000 2.625 464 Y HA 0.690 5.344 4.550 0.174 0.000 0.338 464 Y C -1.733 174.215 175.900 0.079 0.000 1.123 464 Y CA -1.380 56.807 58.100 0.145 0.000 1.046 464 Y CB 0.979 39.570 38.460 0.218 0.000 1.299 464 Y HN 0.537 nan 8.280 nan 0.000 0.464 465 D N 1.333 121.853 120.400 0.201 0.000 2.471 465 D HA 0.417 5.159 4.640 0.171 0.000 0.245 465 D C -1.366 175.034 176.300 0.167 0.000 1.116 465 D CA -0.351 53.726 54.000 0.128 0.000 0.853 465 D CB 2.081 42.924 40.800 0.072 0.000 1.123 465 D HN 0.553 nan 8.370 nan 0.000 0.540 466 V N 5.224 125.261 119.914 0.205 0.000 2.455 466 V HA 0.287 4.509 4.120 0.171 0.000 0.273 466 V C 0.335 176.477 176.094 0.080 0.000 1.045 466 V CA -0.132 62.237 62.300 0.115 0.000 0.976 466 V CB 0.848 32.732 31.823 0.102 0.000 0.993 466 V HN 0.329 nan 8.190 nan 0.000 0.475 467 K N 5.754 126.144 120.400 -0.017 0.000 2.502 467 K HA 0.498 4.921 4.320 0.171 0.000 0.254 467 K C -0.810 175.745 176.600 -0.076 0.000 0.947 467 K CA -0.605 55.684 56.287 0.003 0.000 0.834 467 K CB 2.384 34.890 32.500 0.011 0.000 1.112 467 K HN 0.495 nan 8.250 nan 0.000 0.427 468 L N 2.044 123.233 121.223 -0.056 0.000 2.490 468 L HA 0.083 4.526 4.340 0.171 0.000 0.274 468 L C 0.891 177.718 176.870 -0.072 0.000 1.201 468 L CA -0.421 54.356 54.840 -0.104 0.000 0.869 468 L CB 0.609 42.649 42.059 -0.032 0.000 1.123 468 L HN 0.267 nan 8.230 nan 0.000 0.484 469 V N 7.154 127.000 119.914 -0.113 0.000 2.493 469 V HA 0.002 4.224 4.120 0.171 0.000 0.292 469 V C -1.136 174.929 176.094 -0.049 0.000 1.016 469 V CA -0.835 61.411 62.300 -0.089 0.000 1.097 469 V CB 1.102 32.848 31.823 -0.128 0.000 0.947 469 V HN 0.668 nan 8.190 nan 0.000 0.479 470 P HA -0.151 nan 4.420 nan 0.000 0.216 470 P C 0.979 178.280 177.300 0.001 0.000 1.153 470 P CA 1.654 64.754 63.100 -0.000 0.000 0.858 470 P CB 0.051 31.755 31.700 0.008 0.000 0.789 471 D N -1.790 118.609 120.400 -0.002 0.000 2.349 471 D HA 0.058 4.801 4.640 0.171 0.000 0.224 471 D C 1.333 177.632 176.300 -0.000 0.000 1.029 471 D CA 0.688 54.692 54.000 0.008 0.000 0.879 471 D CB -1.152 39.661 40.800 0.021 0.000 0.906 471 D HN 0.211 nan 8.370 nan 0.000 0.528 472 G N 0.151 108.933 108.800 -0.030 0.000 2.179 472 G HA2 -0.332 3.731 3.960 0.171 0.000 0.257 472 G HA3 -0.332 3.731 3.960 0.171 0.000 0.257 472 G C 0.020 174.883 174.900 -0.062 0.000 1.010 472 G CA 0.552 45.622 45.100 -0.051 0.000 0.736 472 G HN 0.524 nan 8.290 nan 0.000 0.513 473 K N -1.621 118.745 120.400 -0.057 0.000 2.281 473 K HA 0.625 5.048 4.320 0.171 0.000 0.242 473 K C 0.625 177.181 176.600 -0.073 0.000 0.971 473 K CA -1.087 55.201 56.287 0.002 0.000 0.834 473 K CB 1.235 33.783 32.500 0.081 0.000 1.181 473 K HN 0.014 nan 8.250 nan 0.000 0.435 474 Y N 0.623 120.951 120.300 0.047 0.000 2.153 474 Y HA 0.073 4.725 4.550 0.170 0.000 0.289 474 Y C 1.143 177.101 175.900 0.097 0.000 1.119 474 Y CA 1.144 59.273 58.100 0.048 0.000 1.116 474 Y CB 0.459 38.948 38.460 0.049 0.000 1.004 474 Y HN 0.788 nan 8.280 nan 0.000 0.501 475 G N -0.737 108.255 108.800 0.319 0.000 2.350 475 G HA2 0.465 4.527 3.960 0.171 0.000 0.274 475 G HA3 0.465 4.527 3.960 0.171 0.000 0.274 475 G C -1.742 173.421 174.900 0.438 0.000 1.621 475 G CA -0.539 44.774 45.100 0.356 0.000 0.935 475 G HN 0.457 nan 8.290 nan 0.000 0.694 476 A N 1.957 124.952 122.820 0.291 0.000 2.566 476 A HA 0.971 5.394 4.320 0.171 0.000 0.292 476 A C -0.277 177.039 177.584 -0.446 0.000 1.112 476 A CA -0.296 51.724 52.037 -0.029 0.000 0.707 476 A CB 1.731 20.726 19.000 -0.007 0.000 1.302 476 A HN 1.656 nan 8.150 nan 0.000 0.409 477 Q N 0.844 120.073 119.800 -0.952 0.000 2.274 477 Q HA 0.555 4.998 4.340 0.171 0.000 0.260 477 Q C -0.324 175.408 176.000 -0.446 0.000 0.974 477 Q CA -0.896 54.311 55.803 -0.993 0.000 0.876 477 Q CB 1.319 29.100 28.738 -1.596 0.000 1.297 477 Q HN 0.784 nan 8.270 nan 0.000 0.446 478 N N 1.216 119.743 118.700 -0.288 0.000 2.418 478 N HA 0.125 4.967 4.740 0.171 0.000 0.283 478 N C 0.667 176.101 175.510 -0.126 0.000 1.267 478 N CA 0.400 53.363 53.050 -0.145 0.000 0.975 478 N CB -0.545 37.896 38.487 -0.077 0.000 1.167 478 N HN 0.739 nan 8.380 nan 0.000 0.581 479 D N -1.658 118.704 120.400 -0.062 0.000 2.158 479 D HA -0.160 4.583 4.640 0.171 0.000 0.197 479 D C 1.773 178.049 176.300 -0.041 0.000 0.995 479 D CA 2.888 56.864 54.000 -0.040 0.000 0.846 479 D CB -0.970 39.822 40.800 -0.012 0.000 0.941 479 D HN 0.807 nan 8.370 nan 0.000 0.456 480 K N -0.683 119.693 120.400 -0.041 0.000 2.487 480 K HA 0.486 4.908 4.320 0.171 0.000 0.192 480 K C 2.114 178.695 176.600 -0.032 0.000 1.027 480 K CA 1.128 57.400 56.287 -0.025 0.000 1.054 480 K CB -0.852 31.641 32.500 -0.012 0.000 0.824 480 K HN 1.608 nan 8.250 nan 0.000 0.510 481 G N 0.776 109.525 108.800 -0.085 0.000 2.143 481 G HA2 -0.242 3.820 3.960 0.171 0.000 0.248 481 G HA3 -0.242 3.820 3.960 0.171 0.000 0.248 481 G C -0.244 174.595 174.900 -0.101 0.000 0.991 481 G CA 0.244 45.278 45.100 -0.110 0.000 0.689 481 G HN 0.667 nan 8.290 nan 0.000 0.522 482 E N -0.614 119.525 120.200 -0.101 0.000 2.259 482 E HA 0.419 4.872 4.350 0.171 0.000 0.281 482 E C 0.016 176.563 176.600 -0.088 0.000 1.037 482 E CA -0.609 55.784 56.400 -0.012 0.000 0.854 482 E CB 0.678 30.382 29.700 0.007 0.000 1.051 482 E HN 0.406 nan 8.360 nan 0.000 0.409 483 W N 2.627 123.936 121.300 0.014 0.000 2.332 483 W HA 0.190 4.938 4.660 0.148 0.000 0.351 483 W C 0.634 177.162 176.519 0.016 0.000 1.195 483 W CA -0.230 57.125 57.345 0.016 0.000 1.334 483 W CB 0.664 30.128 29.460 0.006 0.000 1.206 483 W HN 0.555 nan 8.180 nan 0.000 0.637 484 N N -0.104 118.772 118.700 0.293 0.000 3.167 484 N HA 0.763 5.606 4.740 0.171 0.000 0.323 484 N C 0.364 175.979 175.510 0.176 0.000 1.478 484 N CA -0.117 53.039 53.050 0.177 0.000 0.753 484 N CB 0.015 38.568 38.487 0.112 0.000 1.721 484 N HN 0.741 nan 8.380 nan 0.000 0.618 485 G N -0.346 108.513 108.800 0.099 0.000 2.575 485 G HA2 -0.322 3.741 3.960 0.171 0.000 0.267 485 G HA3 -0.322 3.741 3.960 0.171 0.000 0.267 485 G C 0.649 175.555 174.900 0.010 0.000 1.264 485 G CA 0.627 45.758 45.100 0.052 0.000 0.935 485 G HN 0.672 nan 8.290 nan 0.000 0.568 486 M N -0.458 119.123 119.600 -0.033 0.000 2.213 486 M HA -0.082 4.501 4.480 0.171 0.000 0.263 486 M C 2.778 179.026 176.300 -0.086 0.000 1.062 486 M CA 1.836 57.089 55.300 -0.079 0.000 1.105 486 M CB -0.460 32.072 32.600 -0.113 0.000 1.385 486 M HN 0.377 nan 8.290 nan 0.000 0.417 487 V N 0.727 120.609 119.914 -0.053 0.000 2.287 487 V HA -0.310 3.913 4.120 0.171 0.000 0.248 487 V C 2.344 178.333 176.094 -0.174 0.000 1.053 487 V CA 2.019 64.211 62.300 -0.180 0.000 1.027 487 V CB -0.839 30.844 31.823 -0.233 0.000 0.646 487 V HN 0.498 nan 8.190 nan 0.000 0.447 488 K N -0.172 120.220 120.400 -0.014 0.000 2.097 488 K HA -0.215 4.208 4.320 0.171 0.000 0.206 488 K C 2.138 178.717 176.600 -0.035 0.000 1.049 488 K CA 1.480 57.778 56.287 0.018 0.000 0.933 488 K CB -0.098 32.467 32.500 0.108 0.000 0.717 488 K HN 0.406 nan 8.250 nan 0.000 0.442 489 E N 0.980 121.149 120.200 -0.051 0.000 2.118 489 E HA -0.191 4.261 4.350 0.171 0.000 0.195 489 E C 2.104 178.637 176.600 -0.111 0.000 0.992 489 E CA 1.038 57.398 56.400 -0.066 0.000 0.804 489 E CB -0.170 29.485 29.700 -0.076 0.000 0.741 489 E HN 0.407 nan 8.360 nan 0.000 0.458 490 L N 0.185 121.306 121.223 -0.170 0.000 2.044 490 L HA -0.084 4.358 4.340 0.171 0.000 0.205 490 L C 2.576 179.292 176.870 -0.257 0.000 1.075 490 L CA 0.699 55.389 54.840 -0.251 0.000 0.747 490 L CB -0.403 41.475 42.059 -0.302 0.000 0.903 490 L HN 0.055 nan 8.230 nan 0.000 0.435 491 I N 0.191 120.641 120.570 -0.199 0.000 2.208 491 I HA -0.297 3.975 4.170 0.171 0.000 0.245 491 I C 1.353 177.489 176.117 0.031 0.000 1.097 491 I CA 1.288 62.515 61.300 -0.121 0.000 1.363 491 I CB -0.317 37.601 38.000 -0.137 0.000 1.051 491 I HN 0.257 nan 8.210 nan 0.000 0.413 492 D N -0.587 119.827 120.400 0.023 0.000 2.328 492 D HA -0.006 4.736 4.640 0.171 0.000 0.226 492 D C 0.291 176.684 176.300 0.155 0.000 1.066 492 D CA 0.299 54.348 54.000 0.083 0.000 0.861 492 D CB -0.264 40.561 40.800 0.042 0.000 0.912 492 D HN 0.306 nan 8.370 nan 0.000 0.521 493 H N -0.111 118.925 119.070 -0.055 0.000 2.713 493 H HA -0.164 4.496 4.556 0.173 0.000 0.311 493 H C 0.915 176.217 175.328 -0.043 0.000 1.175 493 H CA 0.213 56.231 56.048 -0.051 0.000 1.143 493 H CB -0.356 29.383 29.762 -0.038 0.000 1.434 493 H HN 0.176 nan 8.280 nan 0.000 0.418 494 R N -0.358 120.151 120.500 0.014 0.000 2.210 494 R HA 0.341 4.783 4.340 0.171 0.000 0.203 494 R C 1.097 177.375 176.300 -0.036 0.000 1.010 494 R CA 0.959 57.057 56.100 -0.004 0.000 1.008 494 R CB 0.712 31.006 30.300 -0.011 0.000 0.923 494 R HN 0.336 nan 8.270 nan 0.000 0.469 495 A N 0.281 123.054 122.820 -0.079 0.000 2.454 495 A HA 0.434 4.856 4.320 0.171 0.000 0.302 495 A C -0.185 177.304 177.584 -0.157 0.000 1.079 495 A CA -0.723 51.249 52.037 -0.108 0.000 0.731 495 A CB 1.606 20.535 19.000 -0.119 0.000 1.299 495 A HN -0.074 nan 8.150 nan 0.000 0.413 496 D N -0.220 120.074 120.400 -0.177 0.000 2.183 496 D HA 0.131 4.874 4.640 0.171 0.000 0.205 496 D C -0.241 175.904 176.300 -0.258 0.000 0.962 496 D CA 1.530 55.389 54.000 -0.235 0.000 0.849 496 D CB 0.123 40.716 40.800 -0.345 0.000 0.978 496 D HN 0.342 nan 8.370 nan 0.000 0.488 497 L N -0.601 120.478 121.223 -0.240 0.000 2.434 497 L HA 0.552 4.995 4.340 0.171 0.000 0.260 497 L C -0.681 176.087 176.870 -0.170 0.000 0.983 497 L CA -1.192 53.522 54.840 -0.209 0.000 0.820 497 L CB 1.990 43.915 42.059 -0.224 0.000 1.361 497 L HN -0.260 nan 8.230 nan 0.000 0.410 498 A N 1.595 124.327 122.820 -0.146 0.000 2.273 498 A HA 0.814 5.236 4.320 0.171 0.000 0.315 498 A C -0.896 176.646 177.584 -0.071 0.000 1.256 498 A CA -0.547 51.417 52.037 -0.121 0.000 0.851 498 A CB 0.862 19.789 19.000 -0.122 0.000 1.172 498 A HN 0.449 nan 8.150 nan 0.000 0.508 499 V N 2.161 122.017 119.914 -0.096 0.000 2.326 499 V HA 0.779 5.002 4.120 0.171 0.000 0.281 499 V C 0.284 176.327 176.094 -0.086 0.000 1.015 499 V CA 0.445 62.699 62.300 -0.077 0.000 0.823 499 V CB 0.378 32.112 31.823 -0.148 0.000 1.009 499 V HN 1.448 nan 8.190 nan 0.000 0.436 500 A N 6.418 129.231 122.820 -0.013 0.000 2.544 500 A HA 0.825 5.247 4.320 0.171 0.000 0.291 500 A C -3.100 174.396 177.584 -0.147 0.000 1.055 500 A CA -1.013 50.971 52.037 -0.088 0.000 0.651 500 A CB 1.562 20.490 19.000 -0.120 0.000 1.296 500 A HN 0.436 nan 8.150 nan 0.000 0.431 501 P HA 0.303 nan 4.420 nan 0.000 0.241 501 P C -0.874 175.879 177.300 -0.912 0.000 1.760 501 P CA 0.283 62.563 63.100 -1.367 0.000 1.081 501 P CB -0.334 30.282 31.700 -1.806 0.000 1.975 502 L N 2.881 123.871 121.223 -0.389 0.000 2.265 502 L HA 0.366 4.809 4.340 0.171 0.000 0.289 502 L C -0.014 176.932 176.870 0.127 0.000 1.033 502 L CA -0.023 54.839 54.840 0.036 0.000 0.814 502 L CB 1.102 43.281 42.059 0.201 0.000 1.203 502 L HN -0.023 nan 8.230 nan 0.000 0.423 503 T N 6.377 121.010 114.554 0.132 0.000 2.814 503 T HA 0.355 4.807 4.350 0.171 0.000 0.297 503 T C 0.511 175.083 174.700 -0.214 0.000 0.956 503 T CA 0.048 62.184 62.100 0.060 0.000 1.123 503 T CB 0.038 68.931 68.868 0.041 0.000 0.902 503 T HN 0.408 nan 8.240 nan 0.000 0.528 504 I N 4.665 124.904 120.570 -0.551 0.000 2.421 504 I HA 0.197 4.470 4.170 0.171 0.000 0.291 504 I C 1.101 176.938 176.117 -0.466 0.000 1.089 504 I CA -0.062 60.587 61.300 -1.084 0.000 1.354 504 I CB -0.003 37.477 38.000 -0.867 0.000 1.413 504 I HN 0.688 nan 8.210 nan 0.000 0.513 505 T N 1.918 116.308 114.554 -0.274 0.000 2.906 505 T HA 0.247 4.700 4.350 0.171 0.000 0.295 505 T C 0.634 175.398 174.700 0.107 0.000 1.061 505 T CA -0.705 61.393 62.100 -0.004 0.000 1.000 505 T CB 1.428 70.353 68.868 0.095 0.000 1.103 505 T HN 0.505 nan 8.240 nan 0.000 0.486 506 Y N 3.022 123.336 120.300 0.024 0.000 2.081 506 Y HA -0.199 4.339 4.550 -0.021 0.000 0.280 506 Y C 2.318 178.281 175.900 0.105 0.000 1.163 506 Y CA 2.800 60.930 58.100 0.050 0.000 1.135 506 Y CB -0.806 37.669 38.460 0.024 0.000 0.970 506 Y HN 0.534 nan 8.280 nan 0.000 0.498 507 V N -0.713 119.266 119.914 0.109 0.000 2.407 507 V HA -0.227 3.995 4.120 0.171 0.000 0.248 507 V C 2.223 178.407 176.094 0.150 0.000 1.055 507 V CA 2.145 64.499 62.300 0.090 0.000 1.049 507 V CB -0.864 31.131 31.823 0.286 0.000 0.662 507 V HN 0.367 nan 8.190 nan 0.000 0.455 508 R N 0.280 120.886 120.500 0.177 0.000 2.093 508 R HA -0.046 4.397 4.340 0.171 0.000 0.224 508 R C 2.383 178.693 176.300 0.015 0.000 1.101 508 R CA 1.368 57.486 56.100 0.031 0.000 0.979 508 R CB -0.347 30.093 30.300 0.234 0.000 0.877 508 R HN 0.577 nan 8.270 nan 0.000 0.441 509 E N 1.355 121.644 120.200 0.149 0.000 2.265 509 E HA -0.141 4.311 4.350 0.171 0.000 0.196 509 E C 1.206 177.779 176.600 -0.046 0.000 0.996 509 E CA 1.295 57.769 56.400 0.124 0.000 0.832 509 E CB 0.119 29.908 29.700 0.148 0.000 0.756 509 E HN 0.139 nan 8.360 nan 0.000 0.491 510 K N -0.576 119.747 120.400 -0.129 0.000 2.288 510 K HA -0.047 4.375 4.320 0.171 0.000 0.201 510 K C 1.698 178.229 176.600 -0.116 0.000 1.048 510 K CA 1.284 57.488 56.287 -0.138 0.000 0.956 510 K CB 0.327 32.714 32.500 -0.188 0.000 0.746 510 K HN 0.241 nan 8.250 nan 0.000 0.461 511 V N -1.889 117.917 119.914 -0.181 0.000 3.612 511 V HA 0.265 4.488 4.120 0.171 0.000 0.268 511 V C 0.645 176.558 176.094 -0.302 0.000 1.365 511 V CA -0.389 61.764 62.300 -0.245 0.000 1.044 511 V CB -0.335 31.264 31.823 -0.373 0.000 0.820 511 V HN 0.146 nan 8.190 nan 0.000 0.444 512 I N -2.837 117.533 120.570 -0.333 0.000 3.239 512 I HA 0.757 5.030 4.170 0.171 0.000 0.314 512 I C -1.495 174.441 176.117 -0.301 0.000 1.126 512 I CA -0.841 60.236 61.300 -0.372 0.000 0.973 512 I CB 2.105 39.773 38.000 -0.552 0.000 1.252 512 I HN -0.217 nan 8.210 nan 0.000 0.463 513 D N 1.844 122.071 120.400 -0.289 0.000 2.193 513 D HA 0.509 5.251 4.640 0.171 0.000 0.244 513 D C -1.252 174.904 176.300 -0.240 0.000 1.064 513 D CA 0.229 54.128 54.000 -0.168 0.000 0.845 513 D CB 1.707 42.454 40.800 -0.089 0.000 1.148 513 D HN 0.278 nan 8.370 nan 0.000 0.464 514 F N 0.676 120.606 119.950 -0.034 0.000 2.458 514 F HA 0.233 4.876 4.527 0.194 0.000 0.330 514 F C 1.318 177.128 175.800 0.016 0.000 1.082 514 F CA -0.798 57.196 58.000 -0.010 0.000 0.995 514 F CB 1.320 40.314 39.000 -0.010 0.000 1.170 514 F HN 0.141 nan 8.300 nan 0.000 0.478 515 S N 2.499 118.356 115.700 0.261 0.000 2.596 515 S HA 0.229 4.802 4.470 0.171 0.000 0.260 515 S C 0.039 174.744 174.600 0.176 0.000 1.336 515 S CA -0.987 57.331 58.200 0.196 0.000 0.993 515 S CB 0.420 63.744 63.200 0.206 0.000 0.923 515 S HN 0.483 nan 8.310 nan 0.000 0.567 516 K N 1.604 122.081 120.400 0.128 0.000 2.397 516 K HA 0.164 4.587 4.320 0.171 0.000 0.265 516 K C -2.288 174.371 176.600 0.098 0.000 0.982 516 K CA -1.101 55.239 56.287 0.088 0.000 0.931 516 K CB -0.432 32.114 32.500 0.076 0.000 0.943 516 K HN 0.552 nan 8.250 nan 0.000 0.501 517 P HA 0.013 nan 4.420 nan 0.000 0.271 517 P C -0.107 177.235 177.300 0.070 0.000 1.218 517 P CA 0.053 63.122 63.100 -0.052 0.000 0.780 517 P CB 0.155 31.776 31.700 -0.133 0.000 0.901 518 F N 0.048 120.067 119.950 0.115 0.000 2.678 518 F HA 0.557 5.195 4.527 0.184 0.000 0.305 518 F C 0.480 176.370 175.800 0.150 0.000 1.090 518 F CA -0.433 57.661 58.000 0.157 0.000 1.272 518 F CB 0.417 39.555 39.000 0.230 0.000 1.060 518 F HN 0.099 nan 8.300 nan 0.000 0.576 519 M N 1.361 120.883 119.600 -0.129 0.000 2.490 519 M HA 0.400 4.983 4.480 0.171 0.000 0.286 519 M C -1.472 174.629 176.300 -0.332 0.000 1.185 519 M CA -0.396 54.822 55.300 -0.137 0.000 0.912 519 M CB 2.323 34.890 32.600 -0.056 0.000 1.744 519 M HN 0.154 nan 8.290 nan 0.000 0.494 520 T N 2.399 116.781 114.554 -0.287 0.000 2.924 520 T HA 0.934 5.387 4.350 0.171 0.000 0.291 520 T C -0.858 173.630 174.700 -0.352 0.000 1.045 520 T CA -0.741 61.159 62.100 -0.333 0.000 1.015 520 T CB 1.755 70.496 68.868 -0.213 0.000 1.103 520 T HN 0.842 nan 8.240 nan 0.000 0.496 521 L N -2.128 118.880 121.223 -0.359 0.000 3.119 521 L HA 0.960 5.403 4.340 0.171 0.000 0.283 521 L C -0.633 176.083 176.870 -0.258 0.000 1.028 521 L CA -0.890 53.766 54.840 -0.306 0.000 0.975 521 L CB 0.978 42.797 42.059 -0.400 0.000 1.543 521 L HN 1.199 nan 8.230 nan 0.000 0.390 522 G N -0.150 108.527 108.800 -0.206 0.000 2.690 522 G HA2 0.656 4.718 3.960 0.171 0.000 0.291 522 G HA3 0.656 4.718 3.960 0.171 0.000 0.291 522 G C -1.235 173.544 174.900 -0.201 0.000 1.403 522 G CA -0.835 44.138 45.100 -0.212 0.000 0.864 522 G HN 0.610 nan 8.290 nan 0.000 0.480 523 I N 1.288 121.689 120.570 -0.282 0.000 2.648 523 I HA 0.366 4.639 4.170 0.171 0.000 0.284 523 I C 0.852 176.855 176.117 -0.190 0.000 1.153 523 I CA 0.534 61.675 61.300 -0.265 0.000 1.426 523 I CB 1.342 39.055 38.000 -0.478 0.000 1.381 523 I HN 0.441 nan 8.210 nan 0.000 0.571 524 S N 5.893 121.534 115.700 -0.098 0.000 2.903 524 S HA 0.691 5.264 4.470 0.171 0.000 0.314 524 S C -0.908 173.680 174.600 -0.020 0.000 1.177 524 S CA -0.679 57.487 58.200 -0.057 0.000 0.859 524 S CB 1.142 64.322 63.200 -0.034 0.000 1.265 524 S HN 0.389 nan 8.310 nan 0.000 0.584 525 I N 2.186 122.752 120.570 -0.006 0.000 2.406 525 I HA 0.486 4.759 4.170 0.171 0.000 0.290 525 I C -1.117 175.028 176.117 0.046 0.000 0.999 525 I CA -0.688 60.613 61.300 0.002 0.000 1.124 525 I CB 1.784 39.765 38.000 -0.032 0.000 1.289 525 I HN 0.415 nan 8.210 nan 0.000 0.441 526 L N 7.954 129.221 121.223 0.074 0.000 2.282 526 L HA 0.562 5.004 4.340 0.171 0.000 0.288 526 L C -1.330 175.658 176.870 0.197 0.000 1.033 526 L CA 0.047 54.956 54.840 0.115 0.000 0.807 526 L CB 0.852 42.981 42.059 0.116 0.000 1.209 526 L HN 0.497 nan 8.230 nan 0.000 0.423 527 Y N 3.706 124.019 120.300 0.021 0.000 2.728 527 Y HA 0.573 5.225 4.550 0.170 0.000 0.330 527 Y C -0.378 175.542 175.900 0.034 0.000 1.234 527 Y CA -1.248 56.866 58.100 0.023 0.000 1.070 527 Y CB 1.390 39.850 38.460 -0.001 0.000 1.300 527 Y HN 0.588 nan 8.280 nan 0.000 0.467 528 R N 1.749 121.708 120.500 -0.902 0.000 2.649 528 R HA 0.349 4.791 4.340 0.171 0.000 0.270 528 R C -0.502 175.655 176.300 -0.238 0.000 1.105 528 R CA -0.703 55.079 56.100 -0.530 0.000 1.193 528 R CB 0.592 30.528 30.300 -0.606 0.000 1.120 528 R HN 0.559 nan 8.270 nan 0.000 0.561 653 I N 1.806 122.369 120.570 -0.010 0.000 2.598 653 I HA 0.047 4.320 4.170 0.171 0.000 0.284 653 I C 0.959 177.062 176.117 -0.022 0.000 1.140 653 I CA 0.691 61.966 61.300 -0.042 0.000 1.420 653 I CB 0.730 38.668 38.000 -0.103 0.000 1.387 653 I HN -0.021 nan 8.210 nan 0.000 0.553 654 D N 3.309 123.693 120.400 -0.026 0.000 2.500 654 D HA 0.112 4.855 4.640 0.171 0.000 0.217 654 D C -0.164 176.126 176.300 -0.017 0.000 1.159 654 D CA 0.116 54.109 54.000 -0.012 0.000 0.828 654 D CB 0.633 41.429 40.800 -0.007 0.000 1.039 654 D HN 0.591 nan 8.370 nan 0.000 0.512 655 S N -1.941 113.739 115.700 -0.032 0.000 2.615 655 S HA 0.592 5.165 4.470 0.171 0.000 0.268 655 S C 0.891 175.464 174.600 -0.044 0.000 1.146 655 S CA -0.312 57.874 58.200 -0.023 0.000 0.818 655 S CB 0.845 64.039 63.200 -0.011 0.000 1.111 655 S HN -0.069 nan 8.310 nan 0.000 0.465 656 A N 0.843 123.662 122.820 -0.001 0.000 1.933 656 A HA -0.029 4.394 4.320 0.171 0.000 0.218 656 A C 1.540 179.107 177.584 -0.029 0.000 1.175 656 A CA 2.245 54.283 52.037 0.002 0.000 0.628 656 A CB -1.428 17.697 19.000 0.208 0.000 0.814 656 A HN 0.870 nan 8.150 nan 0.000 0.444 657 D N 0.091 120.488 120.400 -0.005 0.000 2.104 657 D HA -0.130 4.612 4.640 0.171 0.000 0.194 657 D C 1.423 177.683 176.300 -0.066 0.000 0.994 657 D CA 1.505 55.483 54.000 -0.038 0.000 0.830 657 D CB -0.175 40.604 40.800 -0.035 0.000 0.959 657 D HN 0.383 nan 8.370 nan 0.000 0.452 658 D N -0.327 120.032 120.400 -0.069 0.000 2.097 658 D HA -0.129 4.613 4.640 0.171 0.000 0.195 658 D C 2.049 178.273 176.300 -0.127 0.000 0.989 658 D CA 0.418 54.370 54.000 -0.081 0.000 0.827 658 D CB -0.393 40.366 40.800 -0.069 0.000 0.966 658 D HN 0.141 nan 8.370 nan 0.000 0.456 659 L N 0.847 121.958 121.223 -0.187 0.000 2.046 659 L HA -0.076 4.367 4.340 0.171 0.000 0.208 659 L C 2.088 178.749 176.870 -0.348 0.000 1.077 659 L CA 1.796 56.454 54.840 -0.303 0.000 0.747 659 L CB -0.698 41.106 42.059 -0.426 0.000 0.896 659 L HN -0.021 nan 8.230 nan 0.000 0.432 660 A N -0.961 121.672 122.820 -0.312 0.000 1.969 660 A HA -0.220 4.203 4.320 0.171 0.000 0.218 660 A C 2.453 179.978 177.584 -0.097 0.000 1.169 660 A CA 1.805 53.717 52.037 -0.208 0.000 0.635 660 A CB -0.525 18.417 19.000 -0.097 0.000 0.810 660 A HN 0.495 nan 8.150 nan 0.000 0.445 661 K N -0.100 120.248 120.400 -0.087 0.000 2.076 661 K HA -0.105 4.318 4.320 0.171 0.000 0.204 661 K C 0.968 177.539 176.600 -0.049 0.000 1.051 661 K CA 0.958 57.214 56.287 -0.052 0.000 0.949 661 K CB -0.143 32.329 32.500 -0.046 0.000 0.726 661 K HN 0.734 nan 8.250 nan 0.000 0.443 662 Q N -0.102 119.657 119.800 -0.069 0.000 2.443 662 Q HA 0.033 4.476 4.340 0.171 0.000 0.232 662 Q C 0.181 176.150 176.000 -0.053 0.000 1.026 662 Q CA 0.489 56.259 55.803 -0.056 0.000 0.924 662 Q CB 0.799 29.497 28.738 -0.067 0.000 1.256 662 Q HN 0.115 nan 8.270 nan 0.000 0.519 663 T N -3.553 110.986 114.554 -0.026 0.000 3.231 663 T HA 0.349 4.802 4.350 0.171 0.000 0.292 663 T C 0.389 175.099 174.700 0.018 0.000 1.001 663 T CA -0.471 61.629 62.100 -0.001 0.000 0.920 663 T CB 0.088 68.969 68.868 0.022 0.000 1.140 663 T HN 0.577 nan 8.240 nan 0.000 0.525 664 K N 0.688 121.089 120.400 0.003 0.000 2.168 664 K HA 0.308 4.731 4.320 0.171 0.000 0.201 664 K C 0.278 176.898 176.600 0.033 0.000 1.049 664 K CA 0.233 56.534 56.287 0.022 0.000 0.974 664 K CB 0.319 32.830 32.500 0.018 0.000 0.792 664 K HN 0.280 nan 8.250 nan 0.000 0.463 665 I N 2.432 122.995 120.570 -0.010 0.000 2.331 665 I HA 0.178 4.450 4.170 0.171 0.000 0.292 665 I C 0.299 176.428 176.117 0.020 0.000 0.998 665 I CA -0.813 60.474 61.300 -0.020 0.000 1.267 665 I CB 1.081 38.947 38.000 -0.224 0.000 1.386 665 I HN 0.193 nan 8.210 nan 0.000 0.476 666 E N 6.242 126.512 120.200 0.117 0.000 2.374 666 E HA 0.372 4.825 4.350 0.171 0.000 0.260 666 E C -1.552 175.065 176.600 0.028 0.000 1.101 666 E CA -0.182 56.326 56.400 0.180 0.000 0.907 666 E CB 1.056 30.960 29.700 0.340 0.000 1.014 666 E HN 0.510 nan 8.360 nan 0.000 0.427 667 Y N -0.706 119.611 120.300 0.027 0.000 2.670 667 Y HA 0.759 5.411 4.550 0.170 0.000 0.334 667 Y C -0.188 175.655 175.900 -0.095 0.000 1.185 667 Y CA -0.475 57.391 58.100 -0.390 0.000 1.053 667 Y CB 1.265 39.495 38.460 -0.382 0.000 1.298 667 Y HN 0.636 nan 8.280 nan 0.000 0.459 668 G N -0.062 108.735 108.800 -0.004 0.000 2.435 668 G HA2 0.732 4.794 3.960 0.171 0.000 0.296 668 G HA3 0.732 4.794 3.960 0.171 0.000 0.296 668 G C -1.993 173.010 174.900 0.172 0.000 1.240 668 G CA -0.304 44.909 45.100 0.188 0.000 0.872 668 G HN 1.541 nan 8.290 nan 0.000 0.480 669 A N -1.519 121.447 122.820 0.244 0.000 2.602 669 A HA 0.771 5.193 4.320 0.171 0.000 0.290 669 A C -0.782 176.936 177.584 0.224 0.000 1.114 669 A CA -0.351 51.818 52.037 0.220 0.000 0.683 669 A CB 1.085 20.225 19.000 0.233 0.000 1.281 669 A HN 1.653 nan 8.150 nan 0.000 0.416 670 V N 1.834 121.859 119.914 0.185 0.000 2.585 670 V HA 0.133 4.355 4.120 0.171 0.000 0.296 670 V C 1.147 177.347 176.094 0.177 0.000 1.035 670 V CA 0.188 62.588 62.300 0.168 0.000 1.084 670 V CB 0.460 32.368 31.823 0.143 0.000 0.953 670 V HN 0.842 nan 8.190 nan 0.000 0.483 671 R N 4.258 124.858 120.500 0.166 0.000 2.522 671 R HA 0.043 4.486 4.340 0.171 0.000 0.284 671 R C 0.144 176.545 176.300 0.167 0.000 1.032 671 R CA 0.124 56.323 56.100 0.165 0.000 1.049 671 R CB -0.030 30.347 30.300 0.129 0.000 0.956 671 R HN 0.890 nan 8.270 nan 0.000 0.422 672 D N 1.266 121.765 120.400 0.165 0.000 2.981 672 D HA -0.137 4.606 4.640 0.171 0.000 0.223 672 D C -0.135 176.282 176.300 0.195 0.000 1.151 672 D CA 1.584 55.678 54.000 0.156 0.000 0.827 672 D CB -1.204 39.679 40.800 0.139 0.000 1.101 672 D HN 0.769 nan 8.370 nan 0.000 0.426 673 G N -0.836 108.066 108.800 0.170 0.000 2.820 673 G HA2 0.493 4.555 3.960 0.171 0.000 0.291 673 G HA3 0.493 4.555 3.960 0.171 0.000 0.291 673 G C 1.083 176.043 174.900 0.101 0.000 1.323 673 G CA 0.176 45.351 45.100 0.124 0.000 1.055 673 G HN 0.130 nan 8.290 nan 0.000 0.520 674 S N -1.336 114.397 115.700 0.056 0.000 2.423 674 S HA -0.110 4.463 4.470 0.171 0.000 0.231 674 S C 2.011 176.659 174.600 0.081 0.000 1.014 674 S CA 1.964 60.207 58.200 0.072 0.000 0.965 674 S CB -0.445 62.782 63.200 0.046 0.000 0.785 674 S HN 0.439 nan 8.310 nan 0.000 0.495 675 T N 2.495 117.092 114.554 0.072 0.000 2.777 675 T HA 0.040 4.492 4.350 0.171 0.000 0.266 675 T C 1.719 176.611 174.700 0.319 0.000 1.040 675 T CA 1.428 63.615 62.100 0.144 0.000 1.141 675 T CB -0.410 68.529 68.868 0.119 0.000 0.868 675 T HN 0.421 nan 8.240 nan 0.000 0.444 676 M N 1.038 120.791 119.600 0.254 0.000 2.080 676 M HA -0.177 4.406 4.480 0.171 0.000 0.260 676 M C 2.127 178.452 176.300 0.043 0.000 1.068 676 M CA 1.712 57.170 55.300 0.263 0.000 1.109 676 M CB -0.554 32.187 32.600 0.235 0.000 1.342 676 M HN 0.195 nan 8.290 nan 0.000 0.405 677 T N 0.447 115.010 114.554 0.016 0.000 2.821 677 T HA -0.162 4.290 4.350 0.171 0.000 0.267 677 T C 1.311 175.940 174.700 -0.117 0.000 1.046 677 T CA 1.529 63.570 62.100 -0.099 0.000 1.139 677 T CB -0.591 68.273 68.868 -0.008 0.000 0.871 677 T HN 0.528 nan 8.240 nan 0.000 0.454 678 F N 1.264 121.112 119.950 -0.169 0.000 2.091 678 F HA -0.165 4.452 4.527 0.151 0.000 0.299 678 F C 1.683 177.252 175.800 -0.386 0.000 1.103 678 F CA 1.420 59.245 58.000 -0.291 0.000 1.228 678 F CB -0.455 38.312 39.000 -0.389 0.000 0.984 678 F HN 0.097 nan 8.300 nan 0.000 0.477 679 F N 0.781 120.730 119.950 -0.000 0.000 2.146 679 F HA -0.086 4.550 4.527 0.181 0.000 0.298 679 F C 2.516 178.044 175.800 -0.454 0.000 1.096 679 F CA 1.790 59.760 58.000 -0.050 0.000 1.275 679 F CB -0.857 38.328 39.000 0.307 0.000 1.008 679 F HN -0.104 nan 8.300 nan 0.000 0.480 680 K N 0.322 120.195 120.400 -0.879 0.000 2.147 680 K HA -0.157 4.266 4.320 0.171 0.000 0.205 680 K C 1.616 177.831 176.600 -0.642 0.000 1.049 680 K CA 1.206 56.586 56.287 -1.512 0.000 0.936 680 K CB 0.091 31.748 32.500 -1.405 0.000 0.722 680 K HN 0.015 nan 8.250 nan 0.000 0.446 681 K N 0.368 120.501 120.400 -0.444 0.000 2.367 681 K HA 0.081 4.504 4.320 0.171 0.000 0.194 681 K C 0.534 176.960 176.600 -0.289 0.000 1.027 681 K CA 0.034 56.144 56.287 -0.296 0.000 1.075 681 K CB 0.671 33.027 32.500 -0.240 0.000 0.845 681 K HN -0.010 nan 8.250 nan 0.000 0.529 682 S N 1.274 116.759 115.700 -0.358 0.000 2.562 682 S HA 0.075 4.647 4.470 0.171 0.000 0.281 682 S C 0.698 175.216 174.600 -0.137 0.000 1.333 682 S CA 0.091 58.093 58.200 -0.330 0.000 1.052 682 S CB 0.588 63.583 63.200 -0.342 0.000 0.884 682 S HN 0.130 nan 8.310 nan 0.000 0.506 683 K N 2.989 123.316 120.400 -0.121 0.000 2.414 683 K HA 0.279 4.702 4.320 0.171 0.000 0.204 683 K C -0.435 176.131 176.600 -0.056 0.000 1.026 683 K CA -0.212 56.035 56.287 -0.067 0.000 1.108 683 K CB 0.340 32.796 32.500 -0.072 0.000 0.855 683 K HN 0.492 nan 8.250 nan 0.000 0.517 684 I N 1.452 121.985 120.570 -0.061 0.000 2.371 684 I HA 0.038 4.310 4.170 0.171 0.000 0.290 684 I C 1.400 177.452 176.117 -0.107 0.000 1.028 684 I CA 0.388 61.618 61.300 -0.117 0.000 1.345 684 I CB 1.385 39.258 38.000 -0.211 0.000 1.407 684 I HN 0.037 nan 8.210 nan 0.000 0.501 685 S N 4.008 119.647 115.700 -0.102 0.000 2.365 685 S HA -0.188 4.384 4.470 0.171 0.000 0.225 685 S C 1.901 176.483 174.600 -0.031 0.000 1.039 685 S CA 2.074 60.247 58.200 -0.045 0.000 1.033 685 S CB -0.130 63.043 63.200 -0.045 0.000 0.887 685 S HN 0.781 nan 8.310 nan 0.000 0.447 686 T N 1.154 115.623 114.554 -0.142 0.000 2.720 686 T HA -0.123 4.330 4.350 0.171 0.000 0.268 686 T C 1.510 176.298 174.700 0.146 0.000 1.037 686 T CA 1.550 63.598 62.100 -0.086 0.000 1.144 686 T CB -0.443 68.285 68.868 -0.234 0.000 0.864 686 T HN 0.435 nan 8.240 nan 0.000 0.444 687 Y N 1.515 121.933 120.300 0.196 0.000 2.337 687 Y HA 0.106 4.758 4.550 0.171 0.000 0.293 687 Y C 2.374 178.501 175.900 0.377 0.000 1.123 687 Y CA -0.306 58.012 58.100 0.363 0.000 1.201 687 Y CB -0.846 37.726 38.460 0.187 0.000 1.011 687 Y HN 0.377 nan 8.280 nan 0.000 0.545 688 E N 0.539 120.943 120.200 0.341 0.000 2.085 688 E HA -0.240 4.213 4.350 0.171 0.000 0.194 688 E C 2.132 178.928 176.600 0.326 0.000 0.994 688 E CA 1.406 57.989 56.400 0.305 0.000 0.801 688 E CB -0.120 29.681 29.700 0.169 0.000 0.743 688 E HN 0.390 nan 8.360 nan 0.000 0.453 689 K N 0.797 121.351 120.400 0.257 0.000 2.026 689 K HA -0.147 4.275 4.320 0.171 0.000 0.208 689 K C 2.166 178.954 176.600 0.313 0.000 1.048 689 K CA 1.267 57.691 56.287 0.228 0.000 0.929 689 K CB -0.021 32.573 32.500 0.156 0.000 0.713 689 K HN 0.054 nan 8.250 nan 0.000 0.439 690 M N -0.213 119.618 119.600 0.385 0.000 2.108 690 M HA -0.213 4.370 4.480 0.171 0.000 0.261 690 M C 2.110 178.686 176.300 0.460 0.000 1.066 690 M CA 1.705 57.275 55.300 0.449 0.000 1.107 690 M CB -0.486 32.303 32.600 0.314 0.000 1.356 690 M HN 0.436 nan 8.290 nan 0.000 0.406 691 W N 1.101 122.591 121.300 0.315 0.000 2.358 691 W HA -0.213 4.561 4.660 0.190 0.000 0.303 691 W C 2.231 178.856 176.519 0.175 0.000 1.208 691 W CA 1.559 59.053 57.345 0.249 0.000 1.274 691 W CB -0.143 29.479 29.460 0.270 0.000 1.138 691 W HN 0.234 nan 8.180 nan 0.000 0.515 692 A N 0.294 123.138 122.820 0.039 0.000 1.933 692 A HA -0.250 4.173 4.320 0.171 0.000 0.218 692 A C 1.826 179.319 177.584 -0.152 0.000 1.175 692 A CA 1.642 53.601 52.037 -0.130 0.000 0.628 692 A CB -1.519 17.503 19.000 0.038 0.000 0.814 692 A HN 0.466 nan 8.150 nan 0.000 0.444 693 F N 0.272 120.140 119.950 -0.137 0.000 2.075 693 F HA -0.183 4.445 4.527 0.169 0.000 0.297 693 F C 2.356 177.971 175.800 -0.308 0.000 1.113 693 F CA 2.196 60.080 58.000 -0.193 0.000 1.218 693 F CB -0.277 38.628 39.000 -0.159 0.000 0.984 693 F HN 0.152 nan 8.300 nan 0.000 0.472 694 M N -0.728 118.779 119.600 -0.155 0.000 2.108 694 M HA -0.243 4.340 4.480 0.171 0.000 0.261 694 M C 2.537 178.546 176.300 -0.485 0.000 1.066 694 M CA 1.945 57.080 55.300 -0.275 0.000 1.107 694 M CB -0.809 31.736 32.600 -0.092 0.000 1.356 694 M HN 0.256 nan 8.290 nan 0.000 0.406 695 S N 0.309 115.559 115.700 -0.749 0.000 2.368 695 S HA -0.139 4.433 4.470 0.171 0.000 0.225 695 S C 2.006 176.343 174.600 -0.438 0.000 1.030 695 S CA 1.823 59.588 58.200 -0.725 0.000 0.999 695 S CB -0.307 62.318 63.200 -0.958 0.000 0.844 695 S HN 0.629 nan 8.310 nan 0.000 0.459 696 S N 0.726 116.168 115.700 -0.429 0.000 2.442 696 S HA 0.039 4.612 4.470 0.171 0.000 0.236 696 S C 1.313 175.695 174.600 -0.363 0.000 1.007 696 S CA 0.434 58.423 58.200 -0.351 0.000 0.965 696 S CB -0.311 62.685 63.200 -0.340 0.000 0.773 696 S HN 0.594 nan 8.310 nan 0.000 0.504 697 R N 0.684 120.917 120.500 -0.444 0.000 2.700 697 R HA 0.196 4.639 4.340 0.171 0.000 0.399 697 R C 1.312 177.462 176.300 -0.250 0.000 1.115 697 R CA 0.241 56.120 56.100 -0.368 0.000 1.058 697 R CB 0.245 30.236 30.300 -0.516 0.000 1.389 697 R HN 0.577 nan 8.270 nan 0.000 0.582 698 Q N 1.266 120.934 119.800 -0.221 0.000 2.152 698 Q HA -0.288 4.154 4.340 0.171 0.000 0.206 698 Q C 1.915 177.864 176.000 -0.086 0.000 0.985 698 Q CA 1.909 57.624 55.803 -0.146 0.000 0.863 698 Q CB -0.297 28.363 28.738 -0.130 0.000 0.904 698 Q HN 0.312 nan 8.270 nan 0.000 0.422 699 Q N 0.755 120.501 119.800 -0.091 0.000 2.152 699 Q HA -0.184 4.259 4.340 0.171 0.000 0.206 699 Q C 1.489 177.451 176.000 -0.063 0.000 0.985 699 Q CA 2.490 58.254 55.803 -0.065 0.000 0.863 699 Q CB -0.799 27.899 28.738 -0.068 0.000 0.904 699 Q HN 0.703 nan 8.270 nan 0.000 0.422 700 T N -3.708 110.798 114.554 -0.081 0.000 2.987 700 T HA 0.517 4.970 4.350 0.171 0.000 0.248 700 T C 2.011 176.664 174.700 -0.078 0.000 0.997 700 T CA 0.403 62.448 62.100 -0.092 0.000 1.013 700 T CB -0.101 68.709 68.868 -0.098 0.000 1.077 700 T HN 0.310 nan 8.240 nan 0.000 0.483 701 A N 1.598 124.403 122.820 -0.025 0.000 1.968 701 A HA 0.400 4.822 4.320 0.171 0.000 0.217 701 A C 1.215 178.900 177.584 0.168 0.000 1.169 701 A CA 0.507 52.620 52.037 0.127 0.000 0.638 701 A CB -0.646 18.358 19.000 0.006 0.000 0.812 701 A HN 0.552 nan 8.150 nan 0.000 0.446 702 L N 2.093 123.362 121.223 0.078 0.000 2.288 702 L HA 0.307 4.749 4.340 0.171 0.000 0.283 702 L C -0.082 176.839 176.870 0.085 0.000 1.072 702 L CA -0.870 54.041 54.840 0.118 0.000 0.862 702 L CB 0.970 43.096 42.059 0.113 0.000 1.245 702 L HN 0.259 nan 8.230 nan 0.000 0.432 703 V N 0.707 120.684 119.914 0.105 0.000 2.834 703 V HA 0.306 4.528 4.120 0.171 0.000 0.301 703 V C 1.370 177.512 176.094 0.080 0.000 1.066 703 V CA -0.512 61.822 62.300 0.058 0.000 1.052 703 V CB 1.519 33.369 31.823 0.045 0.000 1.021 703 V HN 0.810 nan 8.190 nan 0.000 0.480 704 R N 2.120 122.654 120.500 0.057 0.000 2.096 704 R HA -0.056 4.386 4.340 0.171 0.000 0.235 704 R C 0.337 176.693 176.300 0.094 0.000 1.127 704 R CA 1.889 58.029 56.100 0.067 0.000 0.968 704 R CB 0.028 30.355 30.300 0.046 0.000 0.861 704 R HN 1.089 nan 8.270 nan 0.000 0.440 705 N N -3.585 115.174 118.700 0.098 0.000 3.116 705 N HA -0.038 4.804 4.740 0.171 0.000 0.244 705 N C 0.096 175.680 175.510 0.123 0.000 1.485 705 N CA -0.122 53.003 53.050 0.124 0.000 0.884 705 N CB 0.807 39.355 38.487 0.100 0.000 1.415 705 N HN -0.141 nan 8.380 nan 0.000 0.524 706 S N -1.604 114.179 115.700 0.139 0.000 2.399 706 S HA -0.190 4.383 4.470 0.171 0.000 0.231 706 S C 0.988 175.657 174.600 0.115 0.000 1.022 706 S CA 1.389 59.668 58.200 0.132 0.000 0.983 706 S CB -0.541 62.740 63.200 0.135 0.000 0.803 706 S HN 0.600 nan 8.310 nan 0.000 0.480 707 D N 1.506 121.964 120.400 0.097 0.000 2.097 707 D HA -0.110 4.633 4.640 0.171 0.000 0.195 707 D C 2.035 178.377 176.300 0.070 0.000 0.989 707 D CA 1.300 55.349 54.000 0.082 0.000 0.827 707 D CB -0.110 40.733 40.800 0.071 0.000 0.966 707 D HN 0.624 nan 8.370 nan 0.000 0.456 708 E N -0.028 120.208 120.200 0.060 0.000 2.110 708 E HA -0.118 4.335 4.350 0.171 0.000 0.193 708 E C 2.106 178.724 176.600 0.030 0.000 0.988 708 E CA 0.751 57.171 56.400 0.033 0.000 0.804 708 E CB -0.153 29.558 29.700 0.019 0.000 0.745 708 E HN 0.265 nan 8.360 nan 0.000 0.458 709 G N 1.641 110.489 108.800 0.080 0.000 2.421 709 G HA2 -0.241 3.822 3.960 0.171 0.000 0.216 709 G HA3 -0.241 3.822 3.960 0.171 0.000 0.216 709 G C 1.626 176.632 174.900 0.176 0.000 1.171 709 G CA 0.593 45.782 45.100 0.149 0.000 0.775 709 G HN 0.114 nan 8.290 nan 0.000 0.543 710 I N 0.065 120.719 120.570 0.140 0.000 2.226 710 I HA -0.182 4.090 4.170 0.171 0.000 0.245 710 I C 2.838 179.012 176.117 0.096 0.000 1.100 710 I CA 1.279 62.655 61.300 0.127 0.000 1.374 710 I CB -0.174 37.890 38.000 0.106 0.000 1.057 710 I HN 0.150 nan 8.210 nan 0.000 0.413 711 Q N 0.944 120.783 119.800 0.066 0.000 2.124 711 Q HA -0.211 4.231 4.340 0.171 0.000 0.202 711 Q C 2.227 178.247 176.000 0.033 0.000 0.977 711 Q CA 1.582 57.410 55.803 0.041 0.000 0.850 711 Q CB -0.232 28.521 28.738 0.025 0.000 0.901 711 Q HN 0.278 nan 8.270 nan 0.000 0.429 712 R N -1.074 119.434 120.500 0.013 0.000 2.081 712 R HA -0.095 4.348 4.340 0.171 0.000 0.235 712 R C 1.947 178.329 176.300 0.136 0.000 1.131 712 R CA 1.367 57.442 56.100 -0.041 0.000 0.960 712 R CB -0.159 29.926 30.300 -0.358 0.000 0.856 712 R HN 0.196 nan 8.270 nan 0.000 0.436 713 V N 1.195 121.263 119.914 0.256 0.000 2.343 713 V HA -0.249 3.973 4.120 0.171 0.000 0.247 713 V C 2.257 178.403 176.094 0.087 0.000 1.051 713 V CA 1.684 64.144 62.300 0.267 0.000 1.036 713 V CB -0.348 31.613 31.823 0.231 0.000 0.654 713 V HN 0.351 nan 8.190 nan 0.000 0.451 714 L N 0.345 121.601 121.223 0.055 0.000 2.217 714 L HA -0.094 4.349 4.340 0.171 0.000 0.211 714 L C 2.411 179.288 176.870 0.011 0.000 1.107 714 L CA 1.893 56.738 54.840 0.008 0.000 0.783 714 L CB -0.596 41.471 42.059 0.013 0.000 0.919 714 L HN 0.603 nan 8.230 nan 0.000 0.442 715 T N -5.793 108.781 114.554 0.032 0.000 2.985 715 T HA 0.117 4.570 4.350 0.171 0.000 0.254 715 T C 0.704 175.430 174.700 0.043 0.000 1.021 715 T CA 0.350 62.466 62.100 0.027 0.000 0.957 715 T CB 0.106 68.984 68.868 0.016 0.000 1.047 715 T HN 0.286 nan 8.240 nan 0.000 0.511 716 T N -0.998 113.604 114.554 0.080 0.000 2.838 716 T HA 0.522 4.975 4.350 0.171 0.000 0.292 716 T C -1.733 173.091 174.700 0.206 0.000 1.113 716 T CA -0.785 61.384 62.100 0.114 0.000 1.008 716 T CB 1.657 70.581 68.868 0.093 0.000 1.259 716 T HN -0.163 nan 8.240 nan 0.000 0.520 717 D N 1.660 122.197 120.400 0.229 0.000 2.508 717 D HA 0.324 5.067 4.640 0.171 0.000 0.224 717 D C -1.271 175.261 176.300 0.387 0.000 1.171 717 D CA 0.483 54.678 54.000 0.325 0.000 1.006 717 D CB -0.645 40.290 40.800 0.225 0.000 1.073 717 D HN 0.513 nan 8.370 nan 0.000 0.513 718 Y N 0.580 121.096 120.300 0.360 0.000 2.441 718 Y HA 0.505 5.157 4.550 0.170 0.000 0.334 718 Y C -1.502 174.628 175.900 0.383 0.000 1.061 718 Y CA -1.091 57.164 58.100 0.260 0.000 1.032 718 Y CB 1.352 39.918 38.460 0.178 0.000 1.266 718 Y HN 0.208 nan 8.280 nan 0.000 0.441 719 A N 5.661 128.293 122.820 -0.313 0.000 2.317 719 A HA 0.692 5.115 4.320 0.171 0.000 0.327 719 A C -2.073 175.217 177.584 -0.489 0.000 1.178 719 A CA -0.686 51.237 52.037 -0.189 0.000 0.817 719 A CB 1.149 19.980 19.000 -0.283 0.000 1.189 719 A HN 0.747 nan 8.150 nan 0.000 0.489 720 L N 3.192 124.338 121.223 -0.128 0.000 2.296 720 L HA 0.446 4.889 4.340 0.171 0.000 0.286 720 L C -0.833 176.043 176.870 0.011 0.000 1.023 720 L CA -0.499 54.327 54.840 -0.022 0.000 0.812 720 L CB 1.116 43.293 42.059 0.197 0.000 1.223 720 L HN 0.560 nan 8.230 nan 0.000 0.421 721 L N 6.488 127.718 121.223 0.011 0.000 2.369 721 L HA 0.354 4.797 4.340 0.171 0.000 0.279 721 L C -0.092 176.824 176.870 0.077 0.000 1.108 721 L CA 0.536 55.402 54.840 0.043 0.000 0.852 721 L CB 0.587 42.690 42.059 0.075 0.000 1.169 721 L HN 0.818 nan 8.230 nan 0.000 0.452 722 M N 2.784 122.414 119.600 0.050 0.000 2.470 722 M HA 0.342 4.924 4.480 0.171 0.000 0.285 722 M C -0.717 175.597 176.300 0.024 0.000 1.213 722 M CA -0.651 54.682 55.300 0.056 0.000 0.901 722 M CB 2.799 35.452 32.600 0.088 0.000 1.718 722 M HN 0.510 nan 8.290 nan 0.000 0.469 723 E N 1.086 121.303 120.200 0.029 0.000 2.392 723 E HA 0.069 4.522 4.350 0.171 0.000 0.264 723 E C 0.813 177.448 176.600 0.059 0.000 1.024 723 E CA 0.191 56.599 56.400 0.013 0.000 0.903 723 E CB 0.926 30.650 29.700 0.040 0.000 0.963 723 E HN 0.761 nan 8.360 nan 0.000 0.432 724 S N 1.497 117.202 115.700 0.008 0.000 2.399 724 S HA -0.200 4.373 4.470 0.171 0.000 0.231 724 S C 1.879 176.545 174.600 0.110 0.000 1.022 724 S CA 1.595 59.815 58.200 0.033 0.000 0.983 724 S CB -0.572 62.612 63.200 -0.026 0.000 0.803 724 S HN 0.677 nan 8.310 nan 0.000 0.480 725 T N 0.078 114.713 114.554 0.135 0.000 2.867 725 T HA 0.019 4.472 4.350 0.171 0.000 0.268 725 T C 1.931 176.950 174.700 0.532 0.000 1.057 725 T CA 1.394 63.658 62.100 0.273 0.000 1.136 725 T CB -0.691 68.307 68.868 0.216 0.000 0.874 725 T HN 0.408 nan 8.240 nan 0.000 0.466 726 S N 1.136 117.081 115.700 0.408 0.000 2.395 726 S HA 0.220 4.793 4.470 0.171 0.000 0.225 726 S C 1.971 176.749 174.600 0.297 0.000 1.027 726 S CA 0.402 58.819 58.200 0.362 0.000 0.965 726 S CB -0.374 62.994 63.200 0.281 0.000 0.812 726 S HN 0.464 nan 8.310 nan 0.000 0.482 727 I N 1.776 122.479 120.570 0.221 0.000 2.208 727 I HA -0.228 4.044 4.170 0.171 0.000 0.245 727 I C 2.419 178.647 176.117 0.186 0.000 1.097 727 I CA 1.337 62.737 61.300 0.168 0.000 1.363 727 I CB -0.451 37.617 38.000 0.114 0.000 1.051 727 I HN 0.321 nan 8.210 nan 0.000 0.413 728 E N 0.028 120.369 120.200 0.235 0.000 2.085 728 E HA -0.285 4.168 4.350 0.171 0.000 0.194 728 E C 2.077 178.861 176.600 0.307 0.000 0.994 728 E CA 1.654 58.207 56.400 0.254 0.000 0.801 728 E CB -0.267 29.593 29.700 0.266 0.000 0.743 728 E HN 0.484 nan 8.360 nan 0.000 0.453 729 Y N 1.088 121.538 120.300 0.250 0.000 2.163 729 Y HA -0.237 4.416 4.550 0.172 0.000 0.288 729 Y C 2.261 178.167 175.900 0.011 0.000 1.136 729 Y CA 1.604 59.726 58.100 0.037 0.000 1.147 729 Y CB -0.294 38.031 38.460 -0.225 0.000 0.987 729 Y HN -0.004 nan 8.280 nan 0.000 0.509 730 V N -1.968 118.019 119.914 0.122 0.000 2.427 730 V HA -0.180 4.043 4.120 0.171 0.000 0.248 730 V C 2.092 178.171 176.094 -0.025 0.000 1.051 730 V CA 2.279 64.595 62.300 0.026 0.000 1.048 730 V CB -1.835 30.058 31.823 0.117 0.000 0.666 730 V HN 0.570 nan 8.190 nan 0.000 0.456 731 T N -3.352 111.215 114.554 0.021 0.000 3.072 731 T HA -0.055 4.398 4.350 0.171 0.000 0.266 731 T C 1.739 176.429 174.700 -0.016 0.000 1.127 731 T CA 0.919 63.026 62.100 0.011 0.000 1.107 731 T CB -0.306 68.585 68.868 0.038 0.000 0.910 731 T HN 0.461 nan 8.240 nan 0.000 0.513 732 Q N 0.389 120.161 119.800 -0.046 0.000 2.360 732 Q HA 0.294 4.736 4.340 0.171 0.000 0.202 732 Q C 1.777 177.708 176.000 -0.114 0.000 0.915 732 Q CA 0.345 56.111 55.803 -0.062 0.000 0.943 732 Q CB 0.292 29.009 28.738 -0.035 0.000 1.064 732 Q HN 0.616 nan 8.270 nan 0.000 0.511 733 R N -0.755 119.656 120.500 -0.149 0.000 2.310 733 R HA 0.149 4.592 4.340 0.171 0.000 0.199 733 R C 0.364 176.613 176.300 -0.085 0.000 0.891 733 R CA 0.000 56.008 56.100 -0.153 0.000 1.060 733 R CB 0.635 30.776 30.300 -0.264 0.000 1.188 733 R HN -0.073 nan 8.270 nan 0.000 0.607 734 N N 0.403 119.066 118.700 -0.061 0.000 2.524 734 N HA 0.091 4.933 4.740 0.171 0.000 0.261 734 N C -0.161 175.333 175.510 -0.026 0.000 0.998 734 N CA -0.352 52.678 53.050 -0.034 0.000 0.915 734 N CB 1.309 39.785 38.487 -0.019 0.000 1.187 734 N HN 0.065 nan 8.380 nan 0.000 0.507 735 c N 2.030 120.615 118.600 -0.024 0.000 2.539 735 c HA 0.158 4.831 4.570 0.171 0.000 0.271 735 c C 1.722 175.800 174.090 -0.019 0.000 1.412 735 c CA -0.280 56.038 56.329 -0.019 0.000 1.729 735 c CB -1.232 41.268 42.510 -0.017 0.000 1.739 735 c HN 0.630 nan 8.230 nan 0.000 0.570 736 N N 0.747 119.433 118.700 -0.024 0.000 2.412 736 N HA 0.183 5.025 4.740 0.171 0.000 0.184 736 N C 0.205 175.686 175.510 -0.048 0.000 1.101 736 N CA 0.502 53.531 53.050 -0.036 0.000 0.881 736 N CB 0.182 38.646 38.487 -0.039 0.000 0.969 736 N HN 0.518 nan 8.380 nan 0.000 0.459 737 L N -0.466 120.740 121.223 -0.029 0.000 2.344 737 L HA 0.459 4.902 4.340 0.171 0.000 0.272 737 L C 0.413 177.284 176.870 0.002 0.000 1.035 737 L CA -0.308 54.520 54.840 -0.019 0.000 0.807 737 L CB 2.016 44.078 42.059 0.005 0.000 1.237 737 L HN -0.188 nan 8.230 nan 0.000 0.442 738 T N 0.487 115.053 114.554 0.020 0.000 2.868 738 T HA 0.197 4.650 4.350 0.171 0.000 0.306 738 T C -1.230 173.506 174.700 0.061 0.000 1.224 738 T CA -0.517 61.606 62.100 0.038 0.000 1.012 738 T CB 1.893 70.781 68.868 0.034 0.000 1.221 738 T HN 0.625 nan 8.240 nan 0.000 0.499 739 Q N 2.669 122.501 119.800 0.054 0.000 2.293 739 Q HA 0.466 4.909 4.340 0.171 0.000 0.251 739 Q C -0.794 175.236 176.000 0.050 0.000 0.930 739 Q CA -0.556 55.279 55.803 0.054 0.000 0.893 739 Q CB 0.512 29.276 28.738 0.043 0.000 1.215 739 Q HN 0.497 nan 8.270 nan 0.000 0.425 740 I N 3.780 124.377 120.570 0.045 0.000 2.362 740 I HA 0.427 4.700 4.170 0.171 0.000 0.289 740 I C 0.795 176.917 176.117 0.008 0.000 0.994 740 I CA 0.447 61.765 61.300 0.030 0.000 1.158 740 I CB 0.193 38.208 38.000 0.025 0.000 1.315 740 I HN 0.952 nan 8.210 nan 0.000 0.451 741 G N 4.933 113.737 108.800 0.006 0.000 2.698 741 G HA2 -0.046 4.016 3.960 0.171 0.000 0.233 741 G HA3 -0.046 4.016 3.960 0.171 0.000 0.233 741 G C 0.076 174.976 174.900 -0.001 0.000 1.352 741 G CA -0.276 44.825 45.100 0.001 0.000 0.879 741 G HN 0.983 nan 8.290 nan 0.000 0.567 742 G N -1.706 107.092 108.800 -0.005 0.000 2.736 742 G HA2 0.689 4.752 3.960 0.171 0.000 0.229 742 G HA3 0.689 4.752 3.960 0.171 0.000 0.229 742 G C -0.586 174.296 174.900 -0.029 0.000 1.380 742 G CA -0.610 44.482 45.100 -0.013 0.000 1.040 742 G HN 0.921 nan 8.290 nan 0.000 0.568 743 L N 0.438 121.635 121.223 -0.043 0.000 2.326 743 L HA 0.343 4.786 4.340 0.171 0.000 0.278 743 L C 1.486 178.307 176.870 -0.082 0.000 1.092 743 L CA -0.156 54.637 54.840 -0.079 0.000 0.810 743 L CB 1.575 43.581 42.059 -0.089 0.000 1.153 743 L HN 0.588 nan 8.230 nan 0.000 0.439 744 I N -1.310 119.172 120.570 -0.147 0.000 3.860 744 I HA 0.281 4.554 4.170 0.171 0.000 0.319 744 I C -0.217 175.803 176.117 -0.162 0.000 1.279 744 I CA 0.116 61.337 61.300 -0.132 0.000 1.220 744 I CB 0.082 37.954 38.000 -0.213 0.000 1.027 744 I HN 0.607 nan 8.210 nan 0.000 0.428 745 D N 0.289 120.552 120.400 -0.228 0.000 2.759 745 D HA 0.450 5.192 4.640 0.171 0.000 0.321 745 D C -1.015 175.190 176.300 -0.157 0.000 1.267 745 D CA -0.606 53.294 54.000 -0.167 0.000 0.933 745 D CB 1.631 42.305 40.800 -0.210 0.000 1.431 745 D HN -0.062 nan 8.370 nan 0.000 0.504 746 S N -0.788 114.835 115.700 -0.129 0.000 2.572 746 S HA 0.679 5.251 4.470 0.171 0.000 0.274 746 S C -1.408 173.103 174.600 -0.148 0.000 1.150 746 S CA -0.681 57.434 58.200 -0.141 0.000 0.944 746 S CB 0.661 63.796 63.200 -0.107 0.000 1.071 746 S HN 0.806 nan 8.310 nan 0.000 0.479 747 K N 2.014 122.296 120.400 -0.197 0.000 2.580 747 K HA 0.645 5.067 4.320 0.171 0.000 0.288 747 K C -0.469 175.952 176.600 -0.298 0.000 1.041 747 K CA -0.762 55.398 56.287 -0.212 0.000 0.855 747 K CB 0.595 32.981 32.500 -0.189 0.000 1.543 747 K HN 0.756 nan 8.250 nan 0.000 0.388 748 G N -0.337 108.274 108.800 -0.315 0.000 2.569 748 G HA2 0.621 4.683 3.960 0.171 0.000 0.300 748 G HA3 0.621 4.683 3.960 0.171 0.000 0.300 748 G C -1.647 173.006 174.900 -0.413 0.000 1.269 748 G CA -0.509 44.355 45.100 -0.394 0.000 0.959 748 G HN 0.258 nan 8.290 nan 0.000 0.478 749 Y N -0.446 119.548 120.300 -0.510 0.000 2.334 749 Y HA 0.688 5.334 4.550 0.161 0.000 0.328 749 Y C 0.857 176.301 175.900 -0.761 0.000 1.130 749 Y CA -1.019 56.681 58.100 -0.668 0.000 1.163 749 Y CB 2.017 39.894 38.460 -0.972 0.000 1.207 749 Y HN 0.719 nan 8.280 nan 0.000 0.471 750 G N 0.748 109.462 108.800 -0.143 0.000 2.642 750 G HA2 0.532 4.594 3.960 0.171 0.000 0.293 750 G HA3 0.532 4.594 3.960 0.171 0.000 0.293 750 G C -1.752 173.443 174.900 0.492 0.000 1.341 750 G CA -0.853 44.352 45.100 0.175 0.000 0.916 750 G HN 0.406 nan 8.290 nan 0.000 0.474 751 V N 0.551 120.755 119.914 0.485 0.000 2.555 751 V HA 0.520 4.743 4.120 0.171 0.000 0.286 751 V C 1.201 177.396 176.094 0.169 0.000 1.044 751 V CA 0.275 62.754 62.300 0.297 0.000 1.026 751 V CB 1.052 32.987 31.823 0.186 0.000 0.981 751 V HN 0.917 nan 8.190 nan 0.000 0.480 752 G N 3.359 112.159 108.800 -0.000 0.000 2.377 752 G HA2 0.640 4.703 3.960 0.171 0.000 0.299 752 G HA3 0.640 4.703 3.960 0.171 0.000 0.299 752 G C -0.128 174.633 174.900 -0.232 0.000 1.150 752 G CA 0.019 44.950 45.100 -0.282 0.000 0.847 752 G HN 0.868 nan 8.290 nan 0.000 0.501 753 T N -0.221 114.168 114.554 -0.275 0.000 2.883 753 T HA 0.716 5.169 4.350 0.171 0.000 0.296 753 T C -3.157 171.375 174.700 -0.280 0.000 1.117 753 T CA -1.931 60.034 62.100 -0.224 0.000 1.006 753 T CB 2.465 71.260 68.868 -0.122 0.000 1.191 753 T HN 0.242 nan 8.240 nan 0.000 0.508 754 P HA 0.251 nan 4.420 nan 0.000 0.269 754 P C 0.089 177.263 177.300 -0.210 0.000 1.209 754 P CA -0.506 62.374 63.100 -0.366 0.000 0.776 754 P CB 0.235 31.486 31.700 -0.748 0.000 0.876 755 I N 1.759 122.236 120.570 -0.155 0.000 2.826 755 I HA -0.063 4.210 4.170 0.171 0.000 0.295 755 I C 1.632 177.735 176.117 -0.024 0.000 1.213 755 I CA 1.515 62.765 61.300 -0.083 0.000 1.436 755 I CB -0.565 37.398 38.000 -0.062 0.000 1.348 755 I HN 0.763 nan 8.210 nan 0.000 0.570 756 G N 4.032 112.819 108.800 -0.022 0.000 2.179 756 G HA2 -0.287 3.775 3.960 0.171 0.000 0.260 756 G HA3 -0.287 3.775 3.960 0.171 0.000 0.260 756 G C 0.492 175.391 174.900 -0.001 0.000 0.977 756 G CA 0.343 45.441 45.100 -0.003 0.000 0.641 756 G HN 0.721 nan 8.290 nan 0.000 0.533 757 S N 1.463 117.157 115.700 -0.010 0.000 2.546 757 S HA 0.389 4.962 4.470 0.171 0.000 0.290 757 S C 0.195 174.779 174.600 -0.026 0.000 1.290 757 S CA -0.015 58.190 58.200 0.009 0.000 1.069 757 S CB 1.072 64.284 63.200 0.019 0.000 0.846 757 S HN 0.255 nan 8.310 nan 0.000 0.495 758 P HA -0.016 nan 4.420 nan 0.000 0.233 758 P C 0.308 177.434 177.300 -0.290 0.000 1.167 758 P CA 0.915 63.882 63.100 -0.222 0.000 0.770 758 P CB -0.079 31.416 31.700 -0.342 0.000 0.837 759 Y N -0.392 119.877 120.300 -0.053 0.000 2.490 759 Y HA 0.099 4.750 4.550 0.168 0.000 0.285 759 Y C 2.830 178.710 175.900 -0.033 0.000 1.117 759 Y CA 0.228 58.293 58.100 -0.059 0.000 1.262 759 Y CB -0.571 37.812 38.460 -0.130 0.000 1.043 759 Y HN -0.185 nan 8.280 nan 0.000 0.553 760 R N 1.174 121.728 120.500 0.089 0.000 2.080 760 R HA -0.184 4.258 4.340 0.171 0.000 0.236 760 R C 1.098 177.438 176.300 0.068 0.000 1.137 760 R CA 2.173 58.312 56.100 0.064 0.000 0.943 760 R CB -0.554 29.763 30.300 0.029 0.000 0.846 760 R HN 0.310 nan 8.270 nan 0.000 0.431 761 D N 0.541 120.967 120.400 0.043 0.000 2.144 761 D HA -0.127 4.615 4.640 0.171 0.000 0.199 761 D C 1.935 178.269 176.300 0.057 0.000 0.984 761 D CA 1.185 55.210 54.000 0.042 0.000 0.834 761 D CB -0.061 40.751 40.800 0.019 0.000 0.955 761 D HN 0.329 nan 8.370 nan 0.000 0.465 762 K N 0.353 120.791 120.400 0.064 0.000 2.057 762 K HA -0.073 4.350 4.320 0.171 0.000 0.207 762 K C 2.182 178.854 176.600 0.119 0.000 1.049 762 K CA 0.586 56.928 56.287 0.092 0.000 0.931 762 K CB 0.114 32.683 32.500 0.115 0.000 0.714 762 K HN 0.126 nan 8.250 nan 0.000 0.440 763 I N 1.249 121.899 120.570 0.134 0.000 2.179 763 I HA -0.240 4.033 4.170 0.171 0.000 0.242 763 I C 2.177 178.364 176.117 0.117 0.000 1.088 763 I CA 1.561 62.941 61.300 0.133 0.000 1.357 763 I CB -1.205 36.869 38.000 0.124 0.000 1.051 763 I HN 0.214 nan 8.210 nan 0.000 0.409 764 T N 1.605 116.223 114.554 0.107 0.000 2.684 764 T HA -0.160 4.293 4.350 0.171 0.000 0.267 764 T C 2.030 176.782 174.700 0.087 0.000 1.036 764 T CA 1.464 63.624 62.100 0.101 0.000 1.148 764 T CB -0.271 68.648 68.868 0.085 0.000 0.863 764 T HN 0.215 nan 8.240 nan 0.000 0.436 765 I N 1.093 121.708 120.570 0.075 0.000 2.226 765 I HA -0.186 4.086 4.170 0.171 0.000 0.245 765 I C 2.837 178.994 176.117 0.066 0.000 1.100 765 I CA 1.147 62.485 61.300 0.063 0.000 1.374 765 I CB -0.428 37.604 38.000 0.054 0.000 1.057 765 I HN 0.189 nan 8.210 nan 0.000 0.413 766 A N 0.846 123.712 122.820 0.075 0.000 1.933 766 A HA -0.165 4.257 4.320 0.171 0.000 0.218 766 A C 2.309 179.933 177.584 0.067 0.000 1.175 766 A CA 1.448 53.525 52.037 0.067 0.000 0.628 766 A CB -0.795 18.250 19.000 0.075 0.000 0.814 766 A HN 0.381 nan 8.150 nan 0.000 0.444 767 I N -0.382 120.241 120.570 0.089 0.000 2.226 767 I HA -0.267 4.006 4.170 0.171 0.000 0.245 767 I C 2.353 178.530 176.117 0.101 0.000 1.100 767 I CA 1.142 62.508 61.300 0.111 0.000 1.374 767 I CB -0.300 37.800 38.000 0.166 0.000 1.057 767 I HN 0.302 nan 8.210 nan 0.000 0.413 768 L N 0.063 121.337 121.223 0.086 0.000 2.083 768 L HA -0.266 4.177 4.340 0.171 0.000 0.209 768 L C 2.681 179.586 176.870 0.058 0.000 1.083 768 L CA 1.395 56.277 54.840 0.069 0.000 0.752 768 L CB -0.624 41.470 42.059 0.057 0.000 0.899 768 L HN 0.371 nan 8.230 nan 0.000 0.433 769 Q N 0.509 120.340 119.800 0.052 0.000 2.061 769 Q HA -0.226 4.217 4.340 0.171 0.000 0.204 769 Q C 2.365 178.391 176.000 0.043 0.000 0.984 769 Q CA 1.667 57.495 55.803 0.042 0.000 0.846 769 Q CB -0.085 28.675 28.738 0.036 0.000 0.902 769 Q HN 0.511 nan 8.270 nan 0.000 0.421 770 L N 0.439 121.692 121.223 0.049 0.000 2.083 770 L HA -0.215 4.228 4.340 0.171 0.000 0.209 770 L C 2.806 179.719 176.870 0.071 0.000 1.083 770 L CA 1.496 56.366 54.840 0.050 0.000 0.752 770 L CB -0.594 41.489 42.059 0.041 0.000 0.899 770 L HN 0.437 nan 8.230 nan 0.000 0.433 771 Q N 0.696 120.547 119.800 0.085 0.000 2.002 771 Q HA -0.268 4.174 4.340 0.171 0.000 0.204 771 Q C 2.021 178.059 176.000 0.063 0.000 0.988 771 Q CA 2.093 57.950 55.803 0.091 0.000 0.843 771 Q CB -0.044 28.748 28.738 0.090 0.000 0.908 771 Q HN 0.514 nan 8.270 nan 0.000 0.420 772 E N 0.096 120.325 120.200 0.048 0.000 2.153 772 E HA -0.181 4.271 4.350 0.171 0.000 0.194 772 E C 1.688 178.303 176.600 0.025 0.000 0.988 772 E CA 1.163 57.582 56.400 0.031 0.000 0.811 772 E CB 0.060 29.776 29.700 0.027 0.000 0.746 772 E HN 0.476 nan 8.360 nan 0.000 0.466 773 E N -0.668 119.551 120.200 0.032 0.000 2.502 773 E HA 0.005 4.458 4.350 0.171 0.000 0.194 773 E C 1.007 177.628 176.600 0.034 0.000 1.062 773 E CA 0.301 56.718 56.400 0.028 0.000 0.867 773 E CB 0.376 30.092 29.700 0.027 0.000 0.888 773 E HN 0.385 nan 8.360 nan 0.000 0.510 774 G N 2.109 110.937 108.800 0.047 0.000 2.179 774 G HA2 -0.368 3.695 3.960 0.171 0.000 0.260 774 G HA3 -0.368 3.695 3.960 0.171 0.000 0.260 774 G C 1.082 176.050 174.900 0.114 0.000 0.977 774 G CA 0.796 45.937 45.100 0.068 0.000 0.641 774 G HN 0.211 nan 8.290 nan 0.000 0.533 775 K N 0.616 121.068 120.400 0.087 0.000 2.097 775 K HA 0.223 4.646 4.320 0.171 0.000 0.205 775 K C 2.495 179.155 176.600 0.101 0.000 1.050 775 K CA 1.736 58.069 56.287 0.077 0.000 0.938 775 K CB -0.442 32.082 32.500 0.040 0.000 0.718 775 K HN 0.479 nan 8.250 nan 0.000 0.442 776 L N -0.442 120.859 121.223 0.131 0.000 2.046 776 L HA -0.178 4.265 4.340 0.171 0.000 0.208 776 L C 2.459 179.477 176.870 0.246 0.000 1.077 776 L CA 1.803 56.758 54.840 0.192 0.000 0.747 776 L CB -0.657 41.545 42.059 0.239 0.000 0.896 776 L HN 0.390 nan 8.230 nan 0.000 0.432 777 H N 0.036 119.178 119.070 0.121 0.000 2.353 777 H HA -0.176 4.482 4.556 0.170 0.000 0.300 777 H C 2.361 177.753 175.328 0.106 0.000 1.090 777 H CA 1.861 57.965 56.048 0.094 0.000 1.327 777 H CB 0.056 29.851 29.762 0.055 0.000 1.383 777 H HN 0.129 nan 8.280 nan 0.000 0.508 778 M N -0.658 119.051 119.600 0.182 0.000 2.117 778 M HA -0.177 4.406 4.480 0.171 0.000 0.262 778 M C 2.326 178.688 176.300 0.103 0.000 1.065 778 M CA 1.705 57.074 55.300 0.114 0.000 1.114 778 M CB -0.122 32.544 32.600 0.110 0.000 1.361 778 M HN 0.387 nan 8.290 nan 0.000 0.408 779 M N -0.402 119.289 119.600 0.152 0.000 2.159 779 M HA -0.212 4.370 4.480 0.171 0.000 0.263 779 M C 2.187 178.797 176.300 0.517 0.000 1.063 779 M CA 1.607 57.059 55.300 0.253 0.000 1.110 779 M CB -0.374 32.242 32.600 0.027 0.000 1.374 779 M HN 0.124 nan 8.290 nan 0.000 0.411 780 K N 0.348 121.000 120.400 0.419 0.000 2.026 780 K HA -0.161 4.261 4.320 0.171 0.000 0.208 780 K C 1.874 178.627 176.600 0.255 0.000 1.048 780 K CA 1.251 57.709 56.287 0.285 0.000 0.929 780 K CB 0.105 32.516 32.500 -0.149 0.000 0.713 780 K HN 0.157 nan 8.250 nan 0.000 0.439 781 E N 0.905 121.134 120.200 0.049 0.000 2.118 781 E HA -0.233 4.220 4.350 0.171 0.000 0.195 781 E C 1.864 178.530 176.600 0.110 0.000 0.992 781 E CA 1.146 57.571 56.400 0.042 0.000 0.804 781 E CB -0.107 29.564 29.700 -0.049 0.000 0.741 781 E HN 0.383 nan 8.360 nan 0.000 0.458 782 K N -0.227 120.217 120.400 0.073 0.000 2.057 782 K HA -0.163 4.259 4.320 0.171 0.000 0.207 782 K C 1.757 178.244 176.600 -0.189 0.000 1.049 782 K CA 1.455 57.662 56.287 -0.133 0.000 0.931 782 K CB -0.157 32.173 32.500 -0.283 0.000 0.714 782 K HN 0.107 nan 8.250 nan 0.000 0.440 783 W N -1.113 120.360 121.300 0.289 0.000 2.942 783 W HA 0.104 4.868 4.660 0.173 0.000 0.263 783 W C 1.665 178.302 176.519 0.197 0.000 1.296 783 W CA -0.590 56.882 57.345 0.212 0.000 1.504 783 W CB 0.175 29.743 29.460 0.181 0.000 1.096 783 W HN 0.162 nan 8.180 nan 0.000 0.639 784 W N 0.545 122.007 121.300 0.269 0.000 2.872 784 W HA 0.166 4.927 4.660 0.169 0.000 0.266 784 W C 1.633 178.228 176.519 0.128 0.000 1.276 784 W CA 0.263 57.766 57.345 0.262 0.000 1.471 784 W CB -0.381 29.186 29.460 0.179 0.000 1.071 784 W HN -0.400 nan 8.180 nan 0.000 0.619 785 R N 1.713 122.369 120.500 0.259 0.000 2.583 785 R HA 0.362 4.805 4.340 0.171 0.000 0.274 785 R C 0.229 176.565 176.300 0.060 0.000 0.998 785 R CA 1.221 57.393 56.100 0.120 0.000 1.081 785 R CB -0.513 29.822 30.300 0.057 0.000 0.940 785 R HN 0.157 nan 8.270 nan 0.000 0.413 786 G N -0.991 107.826 108.800 0.030 0.000 3.222 786 G HA2 0.526 4.588 3.960 0.171 0.000 0.263 786 G HA3 0.526 4.588 3.960 0.171 0.000 0.263 786 G C -0.035 174.879 174.900 0.024 0.000 1.312 786 G CA -0.074 45.052 45.100 0.043 0.000 0.934 786 G HN 1.227 nan 8.290 nan 0.000 0.577 787 N N -0.515 118.200 118.700 0.025 0.000 2.452 787 N HA 0.454 5.297 4.740 0.171 0.000 0.266 787 N C 0.958 176.466 175.510 -0.003 0.000 1.175 787 N CA 0.238 53.297 53.050 0.015 0.000 0.945 787 N CB 1.012 39.512 38.487 0.021 0.000 1.063 787 N HN 1.172 nan 8.380 nan 0.000 0.472 788 G N -0.597 108.193 108.800 -0.017 0.000 3.079 788 G HA2 0.342 4.405 3.960 0.171 0.000 0.233 788 G HA3 0.342 4.405 3.960 0.171 0.000 0.233 788 G C 0.000 174.889 174.900 -0.019 0.000 1.062 788 G CA 0.268 45.353 45.100 -0.024 0.000 0.809 788 G HN 0.738 nan 8.290 nan 0.000 0.535 789 c N 0.625 119.217 118.600 -0.013 0.000 2.707 789 c HA 0.671 5.344 4.570 0.171 0.000 0.313 789 c C -1.800 172.288 174.090 -0.002 0.000 1.209 789 c CA -1.215 55.108 56.329 -0.010 0.000 1.635 789 c CB 1.613 44.116 42.510 -0.012 0.000 2.206 789 c HN 0.287 nan 8.230 nan 0.000 0.485 790 P HA 0.000 nan 4.420 nan 0.000 0.216 790 P CA 0.000 63.101 63.100 0.002 0.000 0.800 790 P CB 0.000 31.701 31.700 0.001 0.000 0.726