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 3fvn_1_A DATA FIRST_RESID 415 DATA SEQUENCE ANRTLIVTTI LEEPYVMYRK SDKPLYGNDR FEGYCLDLLK ELSNILGFIY DATA SEQUENCE DVKLVPDGKY GAQNDKGEWN GMVKELIDHR ADLAVAPLTI TYVREKVIDF DATA SEQUENCE SKPFMTLGIS ILYRKXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXGTXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXPID SADDLAKQTK DATA SEQUENCE IEYGAVRDGS TMTFFKKSKI STYEKMWAFM SSRQQTALVR NSDEGIQRVL DATA SEQUENCE TTDYALLMES TSIEYVTQRN cNLTQIGGLI DSKGYGVGTP IGSPYRDKIT DATA SEQUENCE IAILQLQEEG KLHMMKEKWW RGNGcP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 415 A HA 0.000 nan 4.320 nan 0.000 0.244 415 A C 0.000 177.617 177.584 0.056 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 0.038 0.000 0.831 416 N N 1.633 120.379 118.700 0.077 0.000 2.357 416 N HA 0.050 4.812 4.740 0.036 0.000 0.257 416 N C 0.429 175.993 175.510 0.090 0.000 1.250 416 N CA 0.260 53.371 53.050 0.102 0.000 0.862 416 N CB 0.416 38.995 38.487 0.153 0.000 1.066 416 N HN 0.747 nan 8.380 nan 0.000 0.468 417 R N 1.100 121.647 120.500 0.078 0.000 2.585 417 R HA -0.018 4.343 4.340 0.036 0.000 0.275 417 R C -0.398 175.930 176.300 0.047 0.000 1.018 417 R CA 0.186 56.318 56.100 0.053 0.000 1.072 417 R CB 0.255 30.581 30.300 0.043 0.000 0.953 417 R HN 0.411 nan 8.270 nan 0.000 0.419 418 T N 6.070 120.648 114.554 0.040 0.000 2.817 418 T HA 0.106 4.477 4.350 0.036 0.000 0.295 418 T C 0.370 175.071 174.700 0.003 0.000 0.958 418 T CA -0.099 62.030 62.100 0.048 0.000 1.157 418 T CB 0.184 69.075 68.868 0.038 0.000 0.898 418 T HN 0.376 nan 8.240 nan 0.000 0.536 419 L N 4.255 125.462 121.223 -0.026 0.000 2.380 419 L HA 0.377 4.739 4.340 0.036 0.000 0.273 419 L C 0.467 177.302 176.870 -0.058 0.000 1.138 419 L CA -0.454 54.281 54.840 -0.174 0.000 0.832 419 L CB 0.421 42.162 42.059 -0.530 0.000 1.124 419 L HN 0.524 nan 8.230 nan 0.000 0.454 420 I N 3.397 123.911 120.570 -0.095 0.000 2.325 420 I HA 0.202 4.393 4.170 0.036 0.000 0.291 420 I C -0.262 175.802 176.117 -0.087 0.000 1.019 420 I CA -0.448 60.822 61.300 -0.050 0.000 1.302 420 I CB 1.546 39.518 38.000 -0.047 0.000 1.401 420 I HN 0.223 nan 8.210 nan 0.000 0.485 421 V N 5.304 125.190 119.914 -0.045 0.000 2.370 421 V HA 0.224 4.365 4.120 0.036 0.000 0.283 421 V C 0.354 176.386 176.094 -0.105 0.000 1.023 421 V CA -0.476 61.768 62.300 -0.093 0.000 0.857 421 V CB 1.592 33.367 31.823 -0.080 0.000 0.985 421 V HN 0.744 nan 8.190 nan 0.000 0.443 422 T N 3.936 118.412 114.554 -0.130 0.000 2.856 422 T HA 0.563 4.935 4.350 0.036 0.000 0.292 422 T C -0.122 174.470 174.700 -0.180 0.000 0.980 422 T CA 0.259 62.273 62.100 -0.143 0.000 1.091 422 T CB 1.090 69.879 68.868 -0.132 0.000 0.936 422 T HN 0.936 nan 8.240 nan 0.000 0.503 423 T N 3.412 117.833 114.554 -0.222 0.000 2.671 423 T HA 0.699 5.071 4.350 0.036 0.000 0.300 423 T C -1.800 172.711 174.700 -0.316 0.000 1.238 423 T CA -0.637 61.300 62.100 -0.272 0.000 1.020 423 T CB 1.078 69.765 68.868 -0.303 0.000 1.503 423 T HN 0.675 nan 8.240 nan 0.000 0.497 424 I N 1.053 121.412 120.570 -0.353 0.000 2.913 424 I HA 0.531 4.722 4.170 0.036 0.000 0.302 424 I C -1.302 174.637 176.117 -0.298 0.000 1.246 424 I CA -1.230 59.855 61.300 -0.360 0.000 1.010 424 I CB 1.834 39.499 38.000 -0.558 0.000 1.259 424 I HN 0.600 nan 8.210 nan 0.000 0.434 425 L N 5.149 126.233 121.223 -0.231 0.000 2.410 425 L HA 0.349 4.711 4.340 0.036 0.000 0.273 425 L C -0.656 176.168 176.870 -0.077 0.000 1.144 425 L CA 0.429 55.165 54.840 -0.172 0.000 0.863 425 L CB 0.371 42.353 42.059 -0.128 0.000 1.140 425 L HN 0.477 nan 8.230 nan 0.000 0.463 426 E N 2.810 122.984 120.200 -0.044 0.000 2.428 426 E HA 0.173 4.544 4.350 0.036 0.000 0.307 426 E C -1.290 175.335 176.600 0.042 0.000 0.902 426 E CA -0.428 56.005 56.400 0.057 0.000 0.799 426 E CB 1.083 30.854 29.700 0.118 0.000 1.351 426 E HN 0.458 nan 8.360 nan 0.000 0.392 427 E N 5.037 125.210 120.200 -0.046 0.000 2.373 427 E HA 0.150 4.521 4.350 0.036 0.000 0.267 427 E C -1.766 174.424 176.600 -0.684 0.000 1.032 427 E CA -1.529 54.696 56.400 -0.293 0.000 0.889 427 E CB 0.889 30.494 29.700 -0.159 0.000 0.984 427 E HN 0.313 nan 8.360 nan 0.000 0.425 428 P HA 0.062 nan 4.420 nan 0.000 0.254 428 P C -0.238 176.552 177.300 -0.851 0.000 1.620 428 P CA 0.141 62.638 63.100 -1.006 0.000 1.050 428 P CB 0.022 30.988 31.700 -1.224 0.000 1.539 429 Y N -0.146 119.891 120.300 -0.438 0.000 2.206 429 Y HA 0.049 4.618 4.550 0.033 0.000 0.292 429 Y C 1.337 177.035 175.900 -0.335 0.000 1.123 429 Y CA 0.887 58.815 58.100 -0.286 0.000 1.142 429 Y CB -0.037 38.331 38.460 -0.153 0.000 1.006 429 Y HN -0.251 nan 8.280 nan 0.000 0.518 430 V N 1.512 121.348 119.914 -0.131 0.000 2.567 430 V HA 0.364 4.505 4.120 0.036 0.000 0.298 430 V C -0.659 175.328 176.094 -0.179 0.000 1.047 430 V CA -0.861 61.322 62.300 -0.194 0.000 0.880 430 V CB 1.518 33.197 31.823 -0.239 0.000 1.009 430 V HN 0.112 nan 8.190 nan 0.000 0.429 431 M N 3.326 122.845 119.600 -0.136 0.000 2.575 431 M HA 0.587 5.089 4.480 0.036 0.000 0.284 431 M C -1.537 174.764 176.300 0.001 0.000 1.253 431 M CA -0.759 54.494 55.300 -0.078 0.000 0.861 431 M CB 2.897 35.476 32.600 -0.035 0.000 1.733 431 M HN 0.456 nan 8.290 nan 0.000 0.462 432 Y N 1.366 121.741 120.300 0.125 0.000 2.465 432 Y HA 0.230 4.803 4.550 0.037 0.000 0.331 432 Y C 0.671 176.586 175.900 0.025 0.000 1.102 432 Y CA 0.123 58.256 58.100 0.055 0.000 1.358 432 Y CB 0.211 38.677 38.460 0.010 0.000 1.213 432 Y HN 0.494 nan 8.280 nan 0.000 0.525 433 R N 2.577 123.169 120.500 0.153 0.000 2.537 433 R HA 0.370 4.731 4.340 0.036 0.000 0.280 433 R C -0.207 176.133 176.300 0.066 0.000 1.058 433 R CA -0.287 55.872 56.100 0.099 0.000 1.057 433 R CB 0.243 30.577 30.300 0.058 0.000 0.973 433 R HN 0.698 nan 8.270 nan 0.000 0.438 434 K N 2.139 122.575 120.400 0.060 0.000 2.227 434 K HA 0.291 4.633 4.320 0.036 0.000 0.280 434 K C -0.599 176.004 176.600 0.005 0.000 1.041 434 K CA -0.245 56.058 56.287 0.027 0.000 0.905 434 K CB 1.692 34.214 32.500 0.037 0.000 1.068 434 K HN 0.681 nan 8.250 nan 0.000 0.470 435 S N 0.722 116.409 115.700 -0.023 0.000 2.556 435 S HA 0.431 4.922 4.470 0.036 0.000 0.271 435 S C -0.785 173.790 174.600 -0.042 0.000 1.135 435 S CA -0.543 57.638 58.200 -0.031 0.000 0.858 435 S CB 1.481 64.653 63.200 -0.048 0.000 1.114 435 S HN 0.598 nan 8.310 nan 0.000 0.468 436 D N 1.544 121.924 120.400 -0.032 0.000 2.340 436 D HA 0.246 4.907 4.640 0.036 0.000 0.220 436 D C -0.028 176.248 176.300 -0.039 0.000 1.039 436 D CA 0.630 54.611 54.000 -0.032 0.000 0.866 436 D CB 0.322 41.110 40.800 -0.020 0.000 0.913 436 D HN 0.215 nan 8.370 nan 0.000 0.523 437 K N 0.665 121.036 120.400 -0.049 0.000 2.395 437 K HA 0.470 4.812 4.320 0.036 0.000 0.247 437 K C -2.640 173.898 176.600 -0.104 0.000 0.973 437 K CA -2.046 54.209 56.287 -0.053 0.000 0.828 437 K CB 1.368 33.850 32.500 -0.029 0.000 1.272 437 K HN -0.237 nan 8.250 nan 0.000 0.439 438 P HA 0.175 nan 4.420 nan 0.000 0.266 438 P C -0.702 176.351 177.300 -0.411 0.000 1.195 438 P CA 0.062 62.980 63.100 -0.304 0.000 0.768 438 P CB 0.412 31.969 31.700 -0.239 0.000 0.838 439 L N 3.604 124.482 121.223 -0.576 0.000 2.365 439 L HA 0.509 4.870 4.340 0.036 0.000 0.273 439 L C -0.631 175.837 176.870 -0.670 0.000 1.000 439 L CA -0.797 53.771 54.840 -0.453 0.000 0.819 439 L CB 1.240 43.146 42.059 -0.254 0.000 1.284 439 L HN 0.354 nan 8.230 nan 0.000 0.418 440 Y N 0.516 120.781 120.300 -0.058 0.000 2.536 440 Y HA 0.720 5.291 4.550 0.035 0.000 0.347 440 Y C 0.925 176.798 175.900 -0.045 0.000 1.000 440 Y CA 0.013 58.083 58.100 -0.050 0.000 1.051 440 Y CB 1.883 40.325 38.460 -0.030 0.000 1.259 440 Y HN 0.779 nan 8.280 nan 0.000 0.468 441 G N 1.718 110.606 108.800 0.145 0.000 2.596 441 G HA2 -0.401 3.580 3.960 0.036 0.000 0.295 441 G HA3 -0.401 3.580 3.960 0.036 0.000 0.295 441 G C 0.813 175.772 174.900 0.098 0.000 1.240 441 G CA 0.675 45.844 45.100 0.116 0.000 0.985 441 G HN 0.685 nan 8.290 nan 0.000 0.555 442 N N 1.530 120.308 118.700 0.129 0.000 2.364 442 N HA -0.028 4.733 4.740 0.036 0.000 0.183 442 N C 1.543 177.133 175.510 0.133 0.000 1.022 442 N CA 1.530 54.709 53.050 0.215 0.000 0.883 442 N CB -0.355 38.214 38.487 0.137 0.000 0.965 442 N HN 0.530 nan 8.380 nan 0.000 0.438 443 D N 0.505 120.925 120.400 0.034 0.000 2.350 443 D HA -0.063 4.599 4.640 0.036 0.000 0.216 443 D C 1.571 177.814 176.300 -0.094 0.000 0.968 443 D CA 0.416 54.414 54.000 -0.003 0.000 0.894 443 D CB -0.068 40.730 40.800 -0.002 0.000 0.909 443 D HN 0.338 nan 8.370 nan 0.000 0.520 444 R N -0.539 119.800 120.500 -0.268 0.000 2.237 444 R HA 0.016 4.377 4.340 0.036 0.000 0.219 444 R C 0.081 176.088 176.300 -0.487 0.000 1.080 444 R CA 0.466 56.285 56.100 -0.468 0.000 0.995 444 R CB 0.079 29.925 30.300 -0.757 0.000 0.875 444 R HN 0.091 nan 8.270 nan 0.000 0.462 445 F N 0.422 120.398 119.950 0.043 0.000 2.522 445 F HA 0.328 4.877 4.527 0.037 0.000 0.324 445 F C 0.180 175.969 175.800 -0.017 0.000 1.077 445 F CA -1.386 56.598 58.000 -0.026 0.000 0.944 445 F CB 1.538 40.495 39.000 -0.072 0.000 1.175 445 F HN -0.065 nan 8.300 nan 0.000 0.468 446 E N 0.429 120.708 120.200 0.133 0.000 2.433 446 E HA 0.864 5.235 4.350 0.036 0.000 0.278 446 E C -0.676 175.752 176.600 -0.286 0.000 0.976 446 E CA -1.336 55.077 56.400 0.022 0.000 0.793 446 E CB 2.578 32.373 29.700 0.159 0.000 1.311 446 E HN 0.944 nan 8.360 nan 0.000 0.460 447 G N -0.180 108.179 108.800 -0.736 0.000 2.361 447 G HA2 -0.140 3.841 3.960 0.036 0.000 0.331 447 G HA3 -0.140 3.841 3.960 0.036 0.000 0.331 447 G C -0.503 173.554 174.900 -1.405 0.000 1.324 447 G CA -0.329 43.823 45.100 -1.581 0.000 0.984 447 G HN 0.676 nan 8.290 nan 0.000 0.586 448 Y N -0.201 119.156 120.300 -1.571 0.000 2.102 448 Y HA -0.217 4.352 4.550 0.031 0.000 0.280 448 Y C 2.996 178.727 175.900 -0.282 0.000 1.178 448 Y CA 3.235 60.923 58.100 -0.685 0.000 1.146 448 Y CB -0.278 38.053 38.460 -0.215 0.000 0.968 448 Y HN 0.550 nan 8.280 nan 0.000 0.504 449 C N -0.238 119.067 119.300 0.008 0.000 2.446 449 C HA -0.089 4.392 4.460 0.036 0.000 0.279 449 C C 2.616 177.502 174.990 -0.173 0.000 1.366 449 C CA 0.306 59.297 59.018 -0.044 0.000 1.763 449 C CB -1.268 26.474 27.740 0.003 0.000 1.929 449 C HN 0.584 nan 8.230 nan 0.000 0.509 450 L N 0.822 121.939 121.223 -0.177 0.000 2.072 450 L HA -0.074 4.288 4.340 0.036 0.000 0.205 450 L C 2.140 178.968 176.870 -0.070 0.000 1.079 450 L CA 1.980 56.765 54.840 -0.093 0.000 0.752 450 L CB -1.499 40.545 42.059 -0.026 0.000 0.906 450 L HN 0.313 nan 8.230 nan 0.000 0.436 451 D N -0.203 120.145 120.400 -0.088 0.000 2.117 451 D HA -0.178 4.484 4.640 0.036 0.000 0.197 451 D C 2.174 178.381 176.300 -0.154 0.000 0.987 451 D CA 0.732 54.707 54.000 -0.041 0.000 0.829 451 D CB -0.117 40.728 40.800 0.075 0.000 0.961 451 D HN 0.090 nan 8.370 nan 0.000 0.460 452 L N 0.556 121.604 121.223 -0.292 0.000 2.012 452 L HA -0.133 4.228 4.340 0.036 0.000 0.210 452 L C 2.127 178.854 176.870 -0.239 0.000 1.073 452 L CA 1.443 56.091 54.840 -0.320 0.000 0.748 452 L CB -0.636 41.157 42.059 -0.443 0.000 0.891 452 L HN 0.042 nan 8.230 nan 0.000 0.431 453 L N -0.795 120.276 121.223 -0.253 0.000 2.079 453 L HA -0.261 4.100 4.340 0.036 0.000 0.210 453 L C 2.592 179.316 176.870 -0.243 0.000 1.081 453 L CA 1.539 56.168 54.840 -0.352 0.000 0.752 453 L CB -0.451 41.260 42.059 -0.580 0.000 0.896 453 L HN 0.276 nan 8.230 nan 0.000 0.433 454 K N -0.627 119.729 120.400 -0.073 0.000 2.057 454 K HA -0.162 4.179 4.320 0.036 0.000 0.207 454 K C 2.045 178.608 176.600 -0.061 0.000 1.049 454 K CA 1.098 57.393 56.287 0.013 0.000 0.931 454 K CB -0.051 32.475 32.500 0.044 0.000 0.714 454 K HN 0.277 nan 8.250 nan 0.000 0.440 455 E N 1.021 121.168 120.200 -0.088 0.000 2.047 455 E HA -0.126 4.245 4.350 0.036 0.000 0.191 455 E C 2.214 178.751 176.600 -0.105 0.000 0.987 455 E CA 0.936 57.287 56.400 -0.083 0.000 0.799 455 E CB -0.217 29.436 29.700 -0.079 0.000 0.752 455 E HN 0.273 nan 8.360 nan 0.000 0.449 456 L N 1.547 122.693 121.223 -0.128 0.000 2.046 456 L HA -0.185 4.176 4.340 0.036 0.000 0.208 456 L C 2.746 179.476 176.870 -0.233 0.000 1.077 456 L CA 1.570 56.351 54.840 -0.099 0.000 0.747 456 L CB -0.616 41.421 42.059 -0.037 0.000 0.896 456 L HN 0.144 nan 8.230 nan 0.000 0.432 457 S N -0.607 114.800 115.700 -0.488 0.000 2.383 457 S HA -0.174 4.318 4.470 0.036 0.000 0.227 457 S C 1.750 176.059 174.600 -0.484 0.000 1.026 457 S CA 1.392 58.989 58.200 -1.006 0.000 0.981 457 S CB -0.542 62.163 63.200 -0.825 0.000 0.818 457 S HN 0.353 nan 8.310 nan 0.000 0.472 458 N N 1.837 120.395 118.700 -0.236 0.000 2.104 458 N HA 0.091 4.853 4.740 0.036 0.000 0.190 458 N C 1.576 177.035 175.510 -0.085 0.000 1.024 458 N CA 1.674 54.650 53.050 -0.124 0.000 0.853 458 N CB -0.502 37.942 38.487 -0.072 0.000 1.008 458 N HN 0.523 nan 8.380 nan 0.000 0.424 459 I N -0.665 119.861 120.570 -0.073 0.000 2.439 459 I HA -0.156 4.036 4.170 0.036 0.000 0.251 459 I C 1.208 177.340 176.117 0.024 0.000 1.139 459 I CA 0.695 61.986 61.300 -0.014 0.000 1.438 459 I CB 0.065 38.068 38.000 0.005 0.000 1.085 459 I HN 0.072 nan 8.210 nan 0.000 0.427 460 L N -0.029 121.213 121.223 0.032 0.000 2.477 460 L HA 0.274 4.636 4.340 0.036 0.000 0.220 460 L C 1.313 178.301 176.870 0.197 0.000 1.106 460 L CA 0.734 55.683 54.840 0.182 0.000 0.851 460 L CB -0.128 42.194 42.059 0.438 0.000 0.994 460 L HN 0.330 nan 8.230 nan 0.000 0.462 461 G N -0.058 108.770 108.800 0.045 0.000 2.255 461 G HA2 -0.261 3.721 3.960 0.036 0.000 0.239 461 G HA3 -0.261 3.721 3.960 0.036 0.000 0.239 461 G C -0.024 174.980 174.900 0.173 0.000 1.083 461 G CA 0.200 45.344 45.100 0.073 0.000 0.826 461 G HN 0.276 nan 8.290 nan 0.000 0.493 462 F N -1.211 118.793 119.950 0.089 0.000 2.613 462 F HA 0.865 5.410 4.527 0.030 0.000 0.314 462 F C 0.014 175.880 175.800 0.110 0.000 1.075 462 F CA -2.009 56.044 58.000 0.088 0.000 0.945 462 F CB 1.150 40.193 39.000 0.072 0.000 1.310 462 F HN 0.305 nan 8.300 nan 0.000 0.467 463 I N 0.695 121.449 120.570 0.306 0.000 2.947 463 I HA 0.834 5.025 4.170 0.036 0.000 0.314 463 I C -1.519 174.818 176.117 0.366 0.000 1.028 463 I CA -1.275 60.124 61.300 0.164 0.000 1.077 463 I CB 2.103 40.085 38.000 -0.030 0.000 1.274 463 I HN 0.868 nan 8.210 nan 0.000 0.485 464 Y N -0.439 119.973 120.300 0.186 0.000 2.625 464 Y HA 0.690 5.264 4.550 0.039 0.000 0.338 464 Y C -1.857 174.089 175.900 0.078 0.000 1.123 464 Y CA -1.398 56.791 58.100 0.147 0.000 1.046 464 Y CB 1.050 39.645 38.460 0.224 0.000 1.299 464 Y HN 0.392 nan 8.280 nan 0.000 0.464 465 D N 1.532 122.051 120.400 0.200 0.000 2.471 465 D HA 0.411 5.073 4.640 0.036 0.000 0.245 465 D C -1.061 175.336 176.300 0.162 0.000 1.116 465 D CA -0.358 53.718 54.000 0.126 0.000 0.853 465 D CB 2.502 43.344 40.800 0.069 0.000 1.123 465 D HN 0.497 nan 8.370 nan 0.000 0.540 466 V N 3.609 123.639 119.914 0.193 0.000 2.455 466 V HA 0.219 4.360 4.120 0.036 0.000 0.273 466 V C 0.378 176.499 176.094 0.045 0.000 1.045 466 V CA -0.148 62.210 62.300 0.096 0.000 0.976 466 V CB 0.587 32.462 31.823 0.086 0.000 0.993 466 V HN 0.257 nan 8.190 nan 0.000 0.475 467 K N 5.788 126.162 120.400 -0.043 0.000 2.502 467 K HA 0.537 4.878 4.320 0.036 0.000 0.254 467 K C -0.977 175.555 176.600 -0.113 0.000 0.947 467 K CA -0.676 55.593 56.287 -0.029 0.000 0.834 467 K CB 2.166 34.661 32.500 -0.008 0.000 1.112 467 K HN 0.500 nan 8.250 nan 0.000 0.427 468 L N 2.650 123.807 121.223 -0.110 0.000 2.453 468 L HA 0.076 4.437 4.340 0.036 0.000 0.272 468 L C 0.685 177.499 176.870 -0.093 0.000 1.182 468 L CA -0.408 54.344 54.840 -0.147 0.000 0.858 468 L CB 0.683 42.690 42.059 -0.086 0.000 1.120 468 L HN 0.386 nan 8.230 nan 0.000 0.474 469 V N 7.119 126.957 119.914 -0.127 0.000 2.509 469 V HA -0.011 4.131 4.120 0.036 0.000 0.297 469 V C -1.140 174.923 176.094 -0.053 0.000 1.014 469 V CA -0.767 61.476 62.300 -0.095 0.000 1.127 469 V CB 1.104 32.850 31.823 -0.129 0.000 0.925 469 V HN 0.669 nan 8.190 nan 0.000 0.480 470 P HA -0.145 nan 4.420 nan 0.000 0.216 470 P C 0.945 178.246 177.300 0.002 0.000 1.153 470 P CA 1.669 64.767 63.100 -0.003 0.000 0.858 470 P CB 0.059 31.761 31.700 0.004 0.000 0.789 471 D N -1.956 118.443 120.400 -0.001 0.000 2.340 471 D HA 0.074 4.735 4.640 0.036 0.000 0.220 471 D C 1.286 177.590 176.300 0.007 0.000 1.039 471 D CA 0.619 54.625 54.000 0.011 0.000 0.866 471 D CB -1.093 39.721 40.800 0.024 0.000 0.913 471 D HN 0.193 nan 8.370 nan 0.000 0.523 472 G N 0.240 109.027 108.800 -0.021 0.000 2.179 472 G HA2 -0.323 3.659 3.960 0.036 0.000 0.257 472 G HA3 -0.323 3.659 3.960 0.036 0.000 0.257 472 G C -0.015 174.862 174.900 -0.038 0.000 1.010 472 G CA 0.492 45.570 45.100 -0.037 0.000 0.736 472 G HN 0.513 nan 8.290 nan 0.000 0.513 473 K N -1.699 118.679 120.400 -0.035 0.000 2.267 473 K HA 0.618 4.960 4.320 0.036 0.000 0.246 473 K C 0.607 177.188 176.600 -0.031 0.000 0.954 473 K CA -1.103 55.202 56.287 0.030 0.000 0.824 473 K CB 1.284 33.839 32.500 0.092 0.000 1.167 473 K HN 0.008 nan 8.250 nan 0.000 0.431 474 Y N 0.638 120.966 120.300 0.047 0.000 2.176 474 Y HA 0.069 4.640 4.550 0.034 0.000 0.291 474 Y C 1.128 177.085 175.900 0.094 0.000 1.122 474 Y CA 1.203 59.331 58.100 0.046 0.000 1.128 474 Y CB 0.498 38.988 38.460 0.049 0.000 1.005 474 Y HN 0.784 nan 8.280 nan 0.000 0.509 475 G N -0.737 108.258 108.800 0.325 0.000 2.350 475 G HA2 0.462 4.444 3.960 0.036 0.000 0.274 475 G HA3 0.462 4.444 3.960 0.036 0.000 0.274 475 G C -1.727 173.436 174.900 0.437 0.000 1.621 475 G CA -0.536 44.777 45.100 0.356 0.000 0.935 475 G HN 0.453 nan 8.290 nan 0.000 0.694 476 A N 2.010 125.006 122.820 0.293 0.000 2.566 476 A HA 0.974 5.316 4.320 0.036 0.000 0.292 476 A C -0.262 177.051 177.584 -0.452 0.000 1.112 476 A CA -0.288 51.734 52.037 -0.025 0.000 0.707 476 A CB 1.723 20.717 19.000 -0.011 0.000 1.302 476 A HN 1.657 nan 8.150 nan 0.000 0.409 477 Q N 0.843 120.064 119.800 -0.965 0.000 2.274 477 Q HA 0.552 4.913 4.340 0.036 0.000 0.260 477 Q C -0.371 175.361 176.000 -0.448 0.000 0.974 477 Q CA -0.899 54.306 55.803 -0.995 0.000 0.876 477 Q CB 1.335 29.134 28.738 -1.565 0.000 1.297 477 Q HN 0.784 nan 8.270 nan 0.000 0.446 478 N N 1.303 119.829 118.700 -0.290 0.000 2.431 478 N HA 0.126 4.887 4.740 0.036 0.000 0.289 478 N C 0.646 176.083 175.510 -0.121 0.000 1.277 478 N CA 0.397 53.361 53.050 -0.144 0.000 0.972 478 N CB -0.583 37.857 38.487 -0.078 0.000 1.143 478 N HN 0.739 nan 8.380 nan 0.000 0.578 479 D N -0.739 119.625 120.400 -0.059 0.000 2.149 479 D HA -0.171 4.490 4.640 0.036 0.000 0.198 479 D C 1.382 177.657 176.300 -0.041 0.000 0.990 479 D CA 1.709 55.686 54.000 -0.038 0.000 0.839 479 D CB -0.602 40.192 40.800 -0.010 0.000 0.948 479 D HN 0.651 nan 8.370 nan 0.000 0.460 480 K N -1.303 119.073 120.400 -0.041 0.000 2.486 480 K HA 0.310 4.651 4.320 0.036 0.000 0.194 480 K C 1.655 178.233 176.600 -0.037 0.000 1.033 480 K CA 0.492 56.762 56.287 -0.028 0.000 1.004 480 K CB 0.404 32.895 32.500 -0.015 0.000 0.798 480 K HN 0.470 nan 8.250 nan 0.000 0.495 481 G N 2.033 110.780 108.800 -0.088 0.000 2.143 481 G HA2 -0.269 3.713 3.960 0.036 0.000 0.249 481 G HA3 -0.269 3.713 3.960 0.036 0.000 0.249 481 G C -0.539 174.289 174.900 -0.121 0.000 0.981 481 G CA -0.109 44.920 45.100 -0.117 0.000 0.665 481 G HN 0.391 nan 8.290 nan 0.000 0.528 482 E N -0.709 119.426 120.200 -0.109 0.000 2.259 482 E HA 0.452 4.824 4.350 0.036 0.000 0.281 482 E C -0.051 176.486 176.600 -0.106 0.000 1.027 482 E CA -0.670 55.717 56.400 -0.022 0.000 0.838 482 E CB 0.752 30.457 29.700 0.008 0.000 1.066 482 E HN 0.388 nan 8.360 nan 0.000 0.401 483 W N 2.444 123.752 121.300 0.013 0.000 2.359 483 W HA 0.199 4.883 4.660 0.039 0.000 0.344 483 W C 0.571 177.099 176.519 0.015 0.000 1.170 483 W CA -0.222 57.132 57.345 0.015 0.000 1.296 483 W CB 0.723 30.186 29.460 0.005 0.000 1.197 483 W HN 0.571 nan 8.180 nan 0.000 0.618 484 N N 0.040 118.918 118.700 0.297 0.000 3.167 484 N HA 0.772 5.533 4.740 0.036 0.000 0.323 484 N C 0.359 175.977 175.510 0.181 0.000 1.478 484 N CA -0.102 53.057 53.050 0.182 0.000 0.753 484 N CB 0.049 38.604 38.487 0.114 0.000 1.721 484 N HN 0.741 nan 8.380 nan 0.000 0.618 485 G N -0.398 108.464 108.800 0.103 0.000 2.601 485 G HA2 -0.319 3.662 3.960 0.036 0.000 0.261 485 G HA3 -0.319 3.662 3.960 0.036 0.000 0.261 485 G C 0.653 175.563 174.900 0.016 0.000 1.289 485 G CA 0.585 45.721 45.100 0.060 0.000 0.920 485 G HN 0.675 nan 8.290 nan 0.000 0.571 486 M N -0.464 119.120 119.600 -0.026 0.000 2.213 486 M HA -0.094 4.407 4.480 0.036 0.000 0.263 486 M C 2.775 179.023 176.300 -0.088 0.000 1.062 486 M CA 1.913 57.167 55.300 -0.077 0.000 1.105 486 M CB -0.495 32.038 32.600 -0.111 0.000 1.385 486 M HN 0.382 nan 8.290 nan 0.000 0.417 487 V N 0.695 120.576 119.914 -0.055 0.000 2.287 487 V HA -0.312 3.830 4.120 0.036 0.000 0.248 487 V C 2.337 178.325 176.094 -0.177 0.000 1.053 487 V CA 2.082 64.271 62.300 -0.186 0.000 1.027 487 V CB -0.831 30.845 31.823 -0.245 0.000 0.646 487 V HN 0.495 nan 8.190 nan 0.000 0.447 488 K N -0.149 120.242 120.400 -0.014 0.000 2.057 488 K HA -0.226 4.115 4.320 0.036 0.000 0.207 488 K C 2.156 178.734 176.600 -0.037 0.000 1.049 488 K CA 1.598 57.896 56.287 0.019 0.000 0.931 488 K CB -0.125 32.438 32.500 0.105 0.000 0.714 488 K HN 0.401 nan 8.250 nan 0.000 0.440 489 E N 0.965 121.134 120.200 -0.052 0.000 2.085 489 E HA -0.202 4.169 4.350 0.036 0.000 0.194 489 E C 2.113 178.645 176.600 -0.115 0.000 0.994 489 E CA 1.120 57.479 56.400 -0.068 0.000 0.801 489 E CB -0.211 29.442 29.700 -0.078 0.000 0.743 489 E HN 0.411 nan 8.360 nan 0.000 0.453 490 L N 0.218 121.336 121.223 -0.174 0.000 2.044 490 L HA -0.107 4.255 4.340 0.036 0.000 0.205 490 L C 2.612 179.320 176.870 -0.271 0.000 1.075 490 L CA 0.742 55.428 54.840 -0.256 0.000 0.747 490 L CB -0.425 41.450 42.059 -0.306 0.000 0.903 490 L HN 0.063 nan 8.230 nan 0.000 0.435 491 I N 0.232 120.674 120.570 -0.213 0.000 2.194 491 I HA -0.320 3.871 4.170 0.036 0.000 0.246 491 I C 1.383 177.507 176.117 0.012 0.000 1.093 491 I CA 1.366 62.584 61.300 -0.136 0.000 1.355 491 I CB -0.321 37.596 38.000 -0.139 0.000 1.046 491 I HN 0.273 nan 8.210 nan 0.000 0.413 492 D N -0.589 119.819 120.400 0.013 0.000 2.328 492 D HA -0.010 4.652 4.640 0.036 0.000 0.226 492 D C 0.300 176.689 176.300 0.149 0.000 1.066 492 D CA 0.307 54.354 54.000 0.079 0.000 0.861 492 D CB -0.282 40.542 40.800 0.041 0.000 0.912 492 D HN 0.315 nan 8.370 nan 0.000 0.521 493 H N -0.161 118.875 119.070 -0.057 0.000 2.713 493 H HA -0.165 4.413 4.556 0.037 0.000 0.311 493 H C 0.937 176.238 175.328 -0.046 0.000 1.175 493 H CA 0.242 56.258 56.048 -0.053 0.000 1.143 493 H CB -0.378 29.360 29.762 -0.040 0.000 1.434 493 H HN 0.189 nan 8.280 nan 0.000 0.418 494 R N -0.358 120.150 120.500 0.014 0.000 2.210 494 R HA 0.339 4.700 4.340 0.036 0.000 0.203 494 R C 1.108 177.385 176.300 -0.037 0.000 1.010 494 R CA 0.959 57.056 56.100 -0.005 0.000 1.008 494 R CB 0.711 31.003 30.300 -0.013 0.000 0.923 494 R HN 0.336 nan 8.270 nan 0.000 0.469 495 A N 0.225 122.997 122.820 -0.079 0.000 2.498 495 A HA 0.433 4.774 4.320 0.036 0.000 0.298 495 A C -0.213 177.279 177.584 -0.154 0.000 1.075 495 A CA -0.721 51.251 52.037 -0.109 0.000 0.714 495 A CB 1.600 20.526 19.000 -0.122 0.000 1.299 495 A HN -0.075 nan 8.150 nan 0.000 0.407 496 D N -0.346 119.948 120.400 -0.177 0.000 2.213 496 D HA 0.157 4.819 4.640 0.036 0.000 0.205 496 D C -0.266 175.879 176.300 -0.259 0.000 0.961 496 D CA 1.494 55.355 54.000 -0.232 0.000 0.853 496 D CB 0.140 40.736 40.800 -0.340 0.000 0.967 496 D HN 0.350 nan 8.370 nan 0.000 0.496 497 L N -0.761 120.315 121.223 -0.245 0.000 2.465 497 L HA 0.567 4.929 4.340 0.036 0.000 0.257 497 L C -0.779 175.985 176.870 -0.178 0.000 0.988 497 L CA -1.261 53.450 54.840 -0.216 0.000 0.827 497 L CB 1.916 43.834 42.059 -0.235 0.000 1.397 497 L HN -0.269 nan 8.230 nan 0.000 0.410 498 A N 1.354 124.083 122.820 -0.152 0.000 2.273 498 A HA 0.832 5.173 4.320 0.036 0.000 0.315 498 A C -0.933 176.606 177.584 -0.076 0.000 1.256 498 A CA -0.571 51.390 52.037 -0.127 0.000 0.851 498 A CB 0.986 19.909 19.000 -0.128 0.000 1.172 498 A HN 0.464 nan 8.150 nan 0.000 0.508 499 V N 2.134 121.987 119.914 -0.101 0.000 2.349 499 V HA 0.778 4.920 4.120 0.036 0.000 0.284 499 V C 0.273 176.313 176.094 -0.090 0.000 1.014 499 V CA 0.432 62.684 62.300 -0.081 0.000 0.826 499 V CB 0.388 32.120 31.823 -0.152 0.000 1.009 499 V HN 1.457 nan 8.190 nan 0.000 0.431 500 A N 6.401 129.210 122.820 -0.018 0.000 2.566 500 A HA 0.838 5.180 4.320 0.036 0.000 0.290 500 A C -3.098 174.405 177.584 -0.134 0.000 1.071 500 A CA -1.034 50.946 52.037 -0.097 0.000 0.658 500 A CB 1.596 20.511 19.000 -0.142 0.000 1.285 500 A HN 0.431 nan 8.150 nan 0.000 0.427 501 P HA 0.297 nan 4.420 nan 0.000 0.241 501 P C -0.854 175.948 177.300 -0.830 0.000 1.760 501 P CA 0.267 62.563 63.100 -1.340 0.000 1.081 501 P CB -0.342 30.229 31.700 -1.883 0.000 1.975 502 L N 2.857 123.893 121.223 -0.312 0.000 2.262 502 L HA 0.337 4.699 4.340 0.036 0.000 0.288 502 L C 0.044 177.012 176.870 0.163 0.000 1.035 502 L CA 0.019 54.907 54.840 0.080 0.000 0.820 502 L CB 0.906 43.099 42.059 0.223 0.000 1.204 502 L HN -0.010 nan 8.230 nan 0.000 0.424 503 T N 6.367 121.014 114.554 0.154 0.000 2.834 503 T HA 0.328 4.700 4.350 0.036 0.000 0.298 503 T C 0.512 175.085 174.700 -0.212 0.000 0.966 503 T CA 0.070 62.210 62.100 0.068 0.000 1.141 503 T CB -0.012 68.884 68.868 0.047 0.000 0.905 503 T HN 0.395 nan 8.240 nan 0.000 0.535 504 I N 4.694 124.942 120.570 -0.537 0.000 2.421 504 I HA 0.203 4.394 4.170 0.036 0.000 0.291 504 I C 1.100 176.945 176.117 -0.453 0.000 1.089 504 I CA -0.102 60.574 61.300 -1.040 0.000 1.354 504 I CB -0.035 37.443 38.000 -0.869 0.000 1.413 504 I HN 0.684 nan 8.210 nan 0.000 0.513 505 T N 1.838 116.231 114.554 -0.269 0.000 2.906 505 T HA 0.248 4.619 4.350 0.036 0.000 0.295 505 T C 0.628 175.393 174.700 0.108 0.000 1.061 505 T CA -0.705 61.394 62.100 -0.003 0.000 1.000 505 T CB 1.428 70.355 68.868 0.098 0.000 1.103 505 T HN 0.506 nan 8.240 nan 0.000 0.486 506 Y N 2.576 122.890 120.300 0.024 0.000 2.114 506 Y HA -0.140 4.430 4.550 0.034 0.000 0.282 506 Y C 2.007 177.968 175.900 0.102 0.000 1.165 506 Y CA 2.026 60.155 58.100 0.049 0.000 1.148 506 Y CB -0.753 37.722 38.460 0.024 0.000 0.972 506 Y HN 0.457 nan 8.280 nan 0.000 0.504 507 V N 0.902 120.891 119.914 0.125 0.000 2.427 507 V HA -0.279 3.862 4.120 0.036 0.000 0.248 507 V C 2.387 178.573 176.094 0.154 0.000 1.051 507 V CA 2.323 64.686 62.300 0.105 0.000 1.048 507 V CB -0.589 31.413 31.823 0.298 0.000 0.666 507 V HN 0.369 nan 8.190 nan 0.000 0.456 508 R N -0.134 120.472 120.500 0.177 0.000 2.090 508 R HA -0.134 4.227 4.340 0.036 0.000 0.228 508 R C 2.318 178.623 176.300 0.009 0.000 1.110 508 R CA 1.230 57.342 56.100 0.019 0.000 0.973 508 R CB -0.238 30.202 30.300 0.234 0.000 0.869 508 R HN 0.436 nan 8.270 nan 0.000 0.440 509 E N 1.380 121.668 120.200 0.146 0.000 2.265 509 E HA -0.149 4.223 4.350 0.036 0.000 0.196 509 E C 1.210 177.779 176.600 -0.051 0.000 0.996 509 E CA 1.329 57.802 56.400 0.122 0.000 0.832 509 E CB 0.115 29.900 29.700 0.142 0.000 0.756 509 E HN 0.148 nan 8.360 nan 0.000 0.491 510 K N -0.548 119.770 120.400 -0.136 0.000 2.283 510 K HA -0.054 4.288 4.320 0.036 0.000 0.202 510 K C 1.699 178.226 176.600 -0.120 0.000 1.048 510 K CA 1.300 57.501 56.287 -0.145 0.000 0.948 510 K CB 0.309 32.692 32.500 -0.196 0.000 0.742 510 K HN 0.246 nan 8.250 nan 0.000 0.458 511 V N -1.974 117.829 119.914 -0.184 0.000 3.612 511 V HA 0.265 4.407 4.120 0.036 0.000 0.268 511 V C 0.640 176.550 176.094 -0.307 0.000 1.365 511 V CA -0.413 61.738 62.300 -0.249 0.000 1.044 511 V CB -0.326 31.269 31.823 -0.381 0.000 0.820 511 V HN 0.154 nan 8.190 nan 0.000 0.444 512 I N -2.841 117.526 120.570 -0.339 0.000 3.239 512 I HA 0.764 4.956 4.170 0.036 0.000 0.314 512 I C -1.575 174.356 176.117 -0.310 0.000 1.126 512 I CA -0.806 60.267 61.300 -0.379 0.000 0.973 512 I CB 2.206 39.870 38.000 -0.560 0.000 1.252 512 I HN -0.229 nan 8.210 nan 0.000 0.463 513 D N 2.212 122.434 120.400 -0.296 0.000 2.303 513 D HA 0.478 5.139 4.640 0.036 0.000 0.236 513 D C -1.175 174.998 176.300 -0.212 0.000 1.068 513 D CA 0.180 54.079 54.000 -0.167 0.000 0.830 513 D CB 1.504 42.249 40.800 -0.092 0.000 1.109 513 D HN 0.272 nan 8.370 nan 0.000 0.496 514 F N 0.891 120.820 119.950 -0.036 0.000 2.397 514 F HA 0.218 4.764 4.527 0.031 0.000 0.331 514 F C 1.518 177.329 175.800 0.017 0.000 1.090 514 F CA -0.720 57.274 58.000 -0.009 0.000 1.065 514 F CB 1.124 40.118 39.000 -0.009 0.000 1.184 514 F HN 0.134 nan 8.300 nan 0.000 0.499 515 S N 2.505 118.365 115.700 0.267 0.000 2.596 515 S HA 0.232 4.724 4.470 0.036 0.000 0.260 515 S C 0.033 174.739 174.600 0.178 0.000 1.336 515 S CA -1.052 57.267 58.200 0.198 0.000 0.993 515 S CB 0.442 63.768 63.200 0.209 0.000 0.923 515 S HN 0.441 nan 8.310 nan 0.000 0.567 516 K N 1.733 122.211 120.400 0.130 0.000 2.440 516 K HA 0.168 4.510 4.320 0.036 0.000 0.270 516 K C -2.277 174.382 176.600 0.099 0.000 0.980 516 K CA -1.179 55.162 56.287 0.089 0.000 0.953 516 K CB -0.429 32.118 32.500 0.080 0.000 0.925 516 K HN 0.555 nan 8.250 nan 0.000 0.497 517 P HA 0.019 nan 4.420 nan 0.000 0.271 517 P C -0.044 177.292 177.300 0.059 0.000 1.218 517 P CA 0.049 63.114 63.100 -0.059 0.000 0.780 517 P CB 0.156 31.771 31.700 -0.142 0.000 0.901 518 F N 0.100 120.119 119.950 0.115 0.000 2.678 518 F HA 0.556 5.096 4.527 0.022 0.000 0.305 518 F C 0.485 176.376 175.800 0.152 0.000 1.090 518 F CA -0.434 57.661 58.000 0.158 0.000 1.272 518 F CB 0.427 39.566 39.000 0.233 0.000 1.060 518 F HN 0.098 nan 8.300 nan 0.000 0.576 519 M N 1.351 120.868 119.600 -0.139 0.000 2.562 519 M HA 0.394 4.895 4.480 0.036 0.000 0.281 519 M C -1.508 174.587 176.300 -0.342 0.000 1.195 519 M CA -0.398 54.818 55.300 -0.139 0.000 0.888 519 M CB 2.362 34.939 32.600 -0.038 0.000 1.731 519 M HN 0.153 nan 8.290 nan 0.000 0.493 520 T N 2.360 116.737 114.554 -0.295 0.000 2.924 520 T HA 0.927 5.299 4.350 0.036 0.000 0.291 520 T C -0.875 173.610 174.700 -0.357 0.000 1.045 520 T CA -0.746 61.150 62.100 -0.340 0.000 1.015 520 T CB 1.770 70.508 68.868 -0.217 0.000 1.103 520 T HN 0.803 nan 8.240 nan 0.000 0.496 521 L N -2.006 118.997 121.223 -0.366 0.000 3.041 521 L HA 0.978 5.340 4.340 0.036 0.000 0.278 521 L C -0.608 176.108 176.870 -0.257 0.000 1.051 521 L CA -0.892 53.764 54.840 -0.306 0.000 0.957 521 L CB 0.986 42.813 42.059 -0.388 0.000 1.538 521 L HN 1.198 nan 8.230 nan 0.000 0.393 522 G N -0.145 108.534 108.800 -0.202 0.000 2.692 522 G HA2 0.652 4.633 3.960 0.036 0.000 0.291 522 G HA3 0.652 4.633 3.960 0.036 0.000 0.291 522 G C -1.237 173.543 174.900 -0.201 0.000 1.423 522 G CA -0.823 44.149 45.100 -0.212 0.000 0.843 522 G HN 0.614 nan 8.290 nan 0.000 0.486 523 I N 1.252 121.650 120.570 -0.287 0.000 2.648 523 I HA 0.363 4.555 4.170 0.036 0.000 0.284 523 I C 0.857 176.861 176.117 -0.188 0.000 1.153 523 I CA 0.548 61.688 61.300 -0.267 0.000 1.426 523 I CB 1.368 39.078 38.000 -0.483 0.000 1.381 523 I HN 0.445 nan 8.210 nan 0.000 0.571 524 S N 5.790 121.434 115.700 -0.094 0.000 2.903 524 S HA 0.696 5.187 4.470 0.036 0.000 0.314 524 S C -0.902 173.689 174.600 -0.014 0.000 1.177 524 S CA -0.676 57.493 58.200 -0.053 0.000 0.859 524 S CB 1.140 64.322 63.200 -0.029 0.000 1.265 524 S HN 0.384 nan 8.310 nan 0.000 0.584 525 I N 2.116 122.686 120.570 0.001 0.000 2.433 525 I HA 0.500 4.691 4.170 0.036 0.000 0.292 525 I C -1.138 175.011 176.117 0.053 0.000 1.001 525 I CA -0.705 60.600 61.300 0.009 0.000 1.119 525 I CB 1.805 39.790 38.000 -0.024 0.000 1.289 525 I HN 0.405 nan 8.210 nan 0.000 0.438 526 L N 7.653 128.925 121.223 0.082 0.000 2.296 526 L HA 0.568 4.930 4.340 0.036 0.000 0.286 526 L C -1.313 175.685 176.870 0.213 0.000 1.023 526 L CA 0.027 54.943 54.840 0.126 0.000 0.812 526 L CB 0.914 43.050 42.059 0.128 0.000 1.223 526 L HN 0.498 nan 8.230 nan 0.000 0.421 527 Y N 3.670 123.988 120.300 0.030 0.000 2.829 527 Y HA 0.578 5.149 4.550 0.035 0.000 0.322 527 Y C -0.376 175.549 175.900 0.041 0.000 1.357 527 Y CA -1.280 56.841 58.100 0.035 0.000 1.081 527 Y CB 1.375 39.844 38.460 0.015 0.000 1.339 527 Y HN 0.583 nan 8.280 nan 0.000 0.469 528 R N 1.639 121.616 120.500 -0.872 0.000 2.652 528 R HA 0.364 4.726 4.340 0.036 0.000 0.271 528 R C -0.532 175.611 176.300 -0.261 0.000 1.129 528 R CA -0.743 55.034 56.100 -0.539 0.000 1.200 528 R CB 0.581 30.500 30.300 -0.635 0.000 1.146 528 R HN 0.545 nan 8.270 nan 0.000 0.581 653 I N 1.777 122.353 120.570 0.010 0.000 2.587 653 I HA 0.053 4.245 4.170 0.036 0.000 0.284 653 I C 0.933 177.049 176.117 -0.001 0.000 1.134 653 I CA 0.707 61.997 61.300 -0.016 0.000 1.410 653 I CB 0.686 38.652 38.000 -0.057 0.000 1.392 653 I HN -0.032 nan 8.210 nan 0.000 0.545 654 D N 3.256 123.651 120.400 -0.009 0.000 2.520 654 D HA 0.104 4.765 4.640 0.036 0.000 0.223 654 D C -0.116 176.182 176.300 -0.003 0.000 1.186 654 D CA 0.151 54.152 54.000 0.001 0.000 0.821 654 D CB 0.661 41.463 40.800 0.003 0.000 1.072 654 D HN 0.604 nan 8.370 nan 0.000 0.518 655 S N -1.887 113.804 115.700 -0.015 0.000 2.611 655 S HA 0.612 5.103 4.470 0.036 0.000 0.268 655 S C 0.964 175.551 174.600 -0.022 0.000 1.156 655 S CA -0.291 57.905 58.200 -0.006 0.000 0.817 655 S CB 0.874 64.076 63.200 0.003 0.000 1.122 655 S HN -0.071 nan 8.310 nan 0.000 0.466 656 A N 0.974 123.804 122.820 0.018 0.000 1.908 656 A HA -0.070 4.271 4.320 0.036 0.000 0.218 656 A C 1.626 179.207 177.584 -0.005 0.000 1.181 656 A CA 2.245 54.299 52.037 0.027 0.000 0.627 656 A CB -1.356 17.785 19.000 0.236 0.000 0.818 656 A HN 0.843 nan 8.150 nan 0.000 0.445 657 D N 0.332 120.740 120.400 0.013 0.000 2.116 657 D HA -0.147 4.515 4.640 0.036 0.000 0.193 657 D C 1.445 177.716 176.300 -0.047 0.000 0.998 657 D CA 1.593 55.580 54.000 -0.022 0.000 0.836 657 D CB -0.419 40.367 40.800 -0.023 0.000 0.951 657 D HN 0.406 nan 8.370 nan 0.000 0.449 658 D N -0.119 120.252 120.400 -0.048 0.000 2.117 658 D HA -0.124 4.538 4.640 0.036 0.000 0.197 658 D C 2.150 178.393 176.300 -0.095 0.000 0.987 658 D CA 0.336 54.301 54.000 -0.058 0.000 0.829 658 D CB -0.404 40.368 40.800 -0.047 0.000 0.961 658 D HN 0.137 nan 8.370 nan 0.000 0.460 659 L N 0.774 121.912 121.223 -0.141 0.000 2.046 659 L HA -0.060 4.302 4.340 0.036 0.000 0.208 659 L C 2.067 178.785 176.870 -0.253 0.000 1.077 659 L CA 1.751 56.452 54.840 -0.231 0.000 0.747 659 L CB -0.638 41.212 42.059 -0.347 0.000 0.896 659 L HN -0.023 nan 8.230 nan 0.000 0.432 660 A N -0.970 121.710 122.820 -0.234 0.000 1.969 660 A HA -0.197 4.145 4.320 0.036 0.000 0.218 660 A C 2.442 179.983 177.584 -0.072 0.000 1.169 660 A CA 1.705 53.653 52.037 -0.149 0.000 0.635 660 A CB -0.498 18.459 19.000 -0.071 0.000 0.810 660 A HN 0.488 nan 8.150 nan 0.000 0.445 661 K N -0.044 120.315 120.400 -0.070 0.000 2.044 661 K HA -0.104 4.237 4.320 0.036 0.000 0.204 661 K C 0.943 177.512 176.600 -0.052 0.000 1.049 661 K CA 0.955 57.213 56.287 -0.048 0.000 0.945 661 K CB -0.164 32.312 32.500 -0.040 0.000 0.724 661 K HN 0.709 nan 8.250 nan 0.000 0.440 662 Q N 0.059 119.820 119.800 -0.064 0.000 2.492 662 Q HA 0.020 4.382 4.340 0.036 0.000 0.238 662 Q C 0.174 176.129 176.000 -0.075 0.000 1.045 662 Q CA 0.568 56.335 55.803 -0.060 0.000 0.934 662 Q CB 0.799 29.500 28.738 -0.062 0.000 1.276 662 Q HN 0.140 nan 8.270 nan 0.000 0.521 663 T N -4.839 109.681 114.554 -0.057 0.000 3.170 663 T HA 0.387 4.758 4.350 0.036 0.000 0.288 663 T C 1.070 175.750 174.700 -0.033 0.000 0.992 663 T CA 0.009 62.075 62.100 -0.057 0.000 0.909 663 T CB 0.075 68.927 68.868 -0.027 0.000 1.133 663 T HN 0.645 nan 8.240 nan 0.000 0.530 664 K N 1.138 121.518 120.400 -0.033 0.000 2.168 664 K HA 0.518 4.859 4.320 0.036 0.000 0.201 664 K C 0.833 177.431 176.600 -0.003 0.000 1.049 664 K CA 0.457 56.740 56.287 -0.006 0.000 0.974 664 K CB -0.116 32.386 32.500 0.003 0.000 0.792 664 K HN 0.446 nan 8.250 nan 0.000 0.463 665 I N 2.043 122.583 120.570 -0.050 0.000 2.359 665 I HA 0.333 4.524 4.170 0.036 0.000 0.294 665 I C 0.282 176.361 176.117 -0.062 0.000 0.987 665 I CA -1.455 59.799 61.300 -0.078 0.000 1.225 665 I CB 1.062 38.899 38.000 -0.271 0.000 1.366 665 I HN 0.521 nan 8.210 nan 0.000 0.466 666 E N 6.319 126.532 120.200 0.023 0.000 2.342 666 E HA 0.441 4.813 4.350 0.036 0.000 0.257 666 E C -1.613 174.951 176.600 -0.060 0.000 1.150 666 E CA -0.229 56.203 56.400 0.053 0.000 0.926 666 E CB 1.288 31.152 29.700 0.275 0.000 1.074 666 E HN 0.505 nan 8.360 nan 0.000 0.449 667 Y N -1.606 118.678 120.300 -0.028 0.000 2.656 667 Y HA 0.716 5.288 4.550 0.036 0.000 0.334 667 Y C -0.346 175.449 175.900 -0.174 0.000 1.179 667 Y CA -0.561 57.278 58.100 -0.436 0.000 1.050 667 Y CB 1.189 39.430 38.460 -0.364 0.000 1.308 667 Y HN 0.640 nan 8.280 nan 0.000 0.456 668 G N -0.010 108.729 108.800 -0.102 0.000 2.494 668 G HA2 0.792 4.774 3.960 0.036 0.000 0.308 668 G HA3 0.792 4.774 3.960 0.036 0.000 0.308 668 G C -2.012 172.985 174.900 0.162 0.000 1.263 668 G CA -0.401 44.798 45.100 0.166 0.000 0.840 668 G HN 1.468 nan 8.290 nan 0.000 0.479 669 A N -1.436 121.524 122.820 0.233 0.000 2.593 669 A HA 0.785 5.126 4.320 0.036 0.000 0.290 669 A C -0.771 176.945 177.584 0.220 0.000 1.126 669 A CA -0.454 51.712 52.037 0.215 0.000 0.695 669 A CB 1.169 20.305 19.000 0.227 0.000 1.290 669 A HN 1.544 nan 8.150 nan 0.000 0.414 670 V N 1.784 121.809 119.914 0.184 0.000 2.585 670 V HA 0.142 4.283 4.120 0.036 0.000 0.296 670 V C 1.121 177.319 176.094 0.173 0.000 1.035 670 V CA 0.124 62.524 62.300 0.167 0.000 1.084 670 V CB 0.538 32.449 31.823 0.146 0.000 0.953 670 V HN 0.838 nan 8.190 nan 0.000 0.483 671 R N 4.072 124.671 120.500 0.165 0.000 2.489 671 R HA 0.054 4.415 4.340 0.036 0.000 0.287 671 R C 0.116 176.516 176.300 0.166 0.000 1.053 671 R CA 0.092 56.291 56.100 0.164 0.000 1.036 671 R CB -0.001 30.377 30.300 0.130 0.000 0.966 671 R HN 0.889 nan 8.270 nan 0.000 0.432 672 D N 1.205 121.703 120.400 0.164 0.000 2.907 672 D HA -0.136 4.525 4.640 0.036 0.000 0.226 672 D C -0.153 176.261 176.300 0.190 0.000 1.141 672 D CA 1.586 55.678 54.000 0.154 0.000 0.779 672 D CB -1.196 39.687 40.800 0.139 0.000 1.095 672 D HN 0.769 nan 8.370 nan 0.000 0.430 673 G N -0.869 108.027 108.800 0.160 0.000 2.820 673 G HA2 0.493 4.475 3.960 0.036 0.000 0.291 673 G HA3 0.493 4.475 3.960 0.036 0.000 0.291 673 G C 1.070 176.023 174.900 0.088 0.000 1.323 673 G CA 0.153 45.315 45.100 0.104 0.000 1.055 673 G HN 0.132 nan 8.290 nan 0.000 0.520 674 S N -1.351 114.374 115.700 0.042 0.000 2.447 674 S HA -0.101 4.391 4.470 0.036 0.000 0.233 674 S C 1.979 176.625 174.600 0.077 0.000 1.006 674 S CA 1.894 60.134 58.200 0.068 0.000 0.957 674 S CB -0.362 62.864 63.200 0.044 0.000 0.773 674 S HN 0.434 nan 8.310 nan 0.000 0.507 675 T N 2.456 117.051 114.554 0.068 0.000 2.770 675 T HA 0.056 4.428 4.350 0.036 0.000 0.263 675 T C 1.713 176.604 174.700 0.319 0.000 1.039 675 T CA 1.374 63.560 62.100 0.142 0.000 1.142 675 T CB -0.403 68.535 68.868 0.117 0.000 0.868 675 T HN 0.394 nan 8.240 nan 0.000 0.435 676 M N 1.042 120.799 119.600 0.261 0.000 2.082 676 M HA -0.188 4.313 4.480 0.036 0.000 0.258 676 M C 2.151 178.492 176.300 0.069 0.000 1.069 676 M CA 1.767 57.234 55.300 0.279 0.000 1.102 676 M CB -0.580 32.163 32.600 0.239 0.000 1.336 676 M HN 0.212 nan 8.290 nan 0.000 0.404 677 T N 0.351 114.919 114.554 0.024 0.000 2.821 677 T HA -0.166 4.205 4.350 0.036 0.000 0.267 677 T C 1.308 175.940 174.700 -0.113 0.000 1.046 677 T CA 1.521 63.564 62.100 -0.095 0.000 1.139 677 T CB -0.582 68.281 68.868 -0.009 0.000 0.871 677 T HN 0.525 nan 8.240 nan 0.000 0.454 678 F N 1.253 121.104 119.950 -0.164 0.000 2.095 678 F HA -0.138 4.410 4.527 0.035 0.000 0.298 678 F C 1.668 177.244 175.800 -0.374 0.000 1.104 678 F CA 1.368 59.196 58.000 -0.287 0.000 1.232 678 F CB -0.450 38.315 39.000 -0.391 0.000 0.987 678 F HN 0.095 nan 8.300 nan 0.000 0.475 679 F N 0.789 120.743 119.950 0.006 0.000 2.146 679 F HA -0.083 4.466 4.527 0.037 0.000 0.298 679 F C 2.509 178.062 175.800 -0.411 0.000 1.096 679 F CA 1.742 59.723 58.000 -0.031 0.000 1.275 679 F CB -0.879 38.320 39.000 0.331 0.000 1.008 679 F HN -0.119 nan 8.300 nan 0.000 0.480 680 K N 0.902 120.802 120.400 -0.833 0.000 2.152 680 K HA -0.198 4.144 4.320 0.036 0.000 0.206 680 K C 2.179 178.393 176.600 -0.643 0.000 1.048 680 K CA 1.798 57.197 56.287 -1.480 0.000 0.933 680 K CB -0.121 31.582 32.500 -1.328 0.000 0.721 680 K HN 0.232 nan 8.250 nan 0.000 0.447 681 K N 0.391 120.524 120.400 -0.445 0.000 2.361 681 K HA 0.100 4.442 4.320 0.036 0.000 0.194 681 K C 0.743 177.166 176.600 -0.294 0.000 1.032 681 K CA 0.516 56.622 56.287 -0.302 0.000 1.048 681 K CB 0.213 32.566 32.500 -0.245 0.000 0.842 681 K HN 0.187 nan 8.250 nan 0.000 0.526 682 S N 0.616 116.096 115.700 -0.367 0.000 2.560 682 S HA 0.161 4.652 4.470 0.036 0.000 0.284 682 S C 0.579 175.096 174.600 -0.137 0.000 1.327 682 S CA -0.052 57.947 58.200 -0.335 0.000 1.055 682 S CB 0.653 63.650 63.200 -0.339 0.000 0.868 682 S HN 0.493 nan 8.310 nan 0.000 0.506 683 K N 3.220 123.548 120.400 -0.122 0.000 2.373 683 K HA 0.318 4.659 4.320 0.036 0.000 0.202 683 K C -0.393 176.173 176.600 -0.057 0.000 1.025 683 K CA -0.005 56.241 56.287 -0.068 0.000 1.115 683 K CB 0.279 32.735 32.500 -0.074 0.000 0.858 683 K HN 0.567 nan 8.250 nan 0.000 0.525 684 I N 1.187 121.719 120.570 -0.064 0.000 2.371 684 I HA -0.011 4.180 4.170 0.036 0.000 0.290 684 I C 1.225 177.273 176.117 -0.116 0.000 1.028 684 I CA -0.083 61.142 61.300 -0.124 0.000 1.345 684 I CB 1.749 39.613 38.000 -0.227 0.000 1.407 684 I HN 0.076 nan 8.210 nan 0.000 0.501 685 S N 3.154 118.789 115.700 -0.108 0.000 2.368 685 S HA -0.215 4.277 4.470 0.036 0.000 0.226 685 S C 1.939 176.518 174.600 -0.036 0.000 1.044 685 S CA 2.173 60.342 58.200 -0.051 0.000 1.062 685 S CB -0.268 62.901 63.200 -0.051 0.000 0.931 685 S HN 0.805 nan 8.310 nan 0.000 0.440 686 T N 1.144 115.610 114.554 -0.147 0.000 2.720 686 T HA -0.123 4.249 4.350 0.036 0.000 0.268 686 T C 1.525 176.313 174.700 0.145 0.000 1.037 686 T CA 1.579 63.628 62.100 -0.085 0.000 1.144 686 T CB -0.447 68.287 68.868 -0.224 0.000 0.864 686 T HN 0.437 nan 8.240 nan 0.000 0.444 687 Y N 1.478 121.899 120.300 0.201 0.000 2.337 687 Y HA 0.122 4.694 4.550 0.036 0.000 0.293 687 Y C 2.361 178.492 175.900 0.384 0.000 1.123 687 Y CA -0.344 57.983 58.100 0.377 0.000 1.201 687 Y CB -0.827 37.764 38.460 0.219 0.000 1.011 687 Y HN 0.378 nan 8.280 nan 0.000 0.545 688 E N 0.565 120.970 120.200 0.342 0.000 2.077 688 E HA -0.238 4.133 4.350 0.036 0.000 0.193 688 E C 2.125 178.916 176.600 0.319 0.000 0.989 688 E CA 1.414 57.995 56.400 0.302 0.000 0.800 688 E CB -0.118 29.682 29.700 0.166 0.000 0.746 688 E HN 0.380 nan 8.360 nan 0.000 0.452 689 K N 0.779 121.327 120.400 0.248 0.000 2.057 689 K HA -0.151 4.191 4.320 0.036 0.000 0.207 689 K C 2.158 178.938 176.600 0.299 0.000 1.049 689 K CA 1.297 57.714 56.287 0.216 0.000 0.931 689 K CB -0.019 32.570 32.500 0.148 0.000 0.714 689 K HN 0.056 nan 8.250 nan 0.000 0.440 690 M N -0.235 119.586 119.600 0.368 0.000 2.117 690 M HA -0.208 4.293 4.480 0.036 0.000 0.262 690 M C 2.104 178.668 176.300 0.440 0.000 1.065 690 M CA 1.671 57.228 55.300 0.428 0.000 1.114 690 M CB -0.474 32.276 32.600 0.251 0.000 1.361 690 M HN 0.435 nan 8.290 nan 0.000 0.408 691 W N 1.162 122.642 121.300 0.300 0.000 2.355 691 W HA -0.219 4.464 4.660 0.037 0.000 0.309 691 W C 2.263 178.882 176.519 0.167 0.000 1.206 691 W CA 1.615 59.103 57.345 0.238 0.000 1.284 691 W CB -0.195 29.420 29.460 0.259 0.000 1.145 691 W HN 0.236 nan 8.180 nan 0.000 0.502 692 A N 0.435 123.257 122.820 0.004 0.000 1.908 692 A HA -0.277 4.065 4.320 0.036 0.000 0.218 692 A C 1.849 179.333 177.584 -0.167 0.000 1.181 692 A CA 1.792 53.741 52.037 -0.146 0.000 0.627 692 A CB -1.582 17.438 19.000 0.033 0.000 0.818 692 A HN 0.471 nan 8.150 nan 0.000 0.445 693 F N 0.105 119.967 119.950 -0.146 0.000 2.075 693 F HA -0.170 4.378 4.527 0.035 0.000 0.297 693 F C 2.363 177.977 175.800 -0.309 0.000 1.113 693 F CA 2.172 60.053 58.000 -0.198 0.000 1.218 693 F CB -0.300 38.599 39.000 -0.169 0.000 0.984 693 F HN 0.152 nan 8.300 nan 0.000 0.472 694 M N -0.776 118.683 119.600 -0.236 0.000 2.149 694 M HA -0.230 4.271 4.480 0.036 0.000 0.261 694 M C 2.515 178.482 176.300 -0.554 0.000 1.064 694 M CA 1.908 57.001 55.300 -0.344 0.000 1.102 694 M CB -0.613 31.917 32.600 -0.117 0.000 1.369 694 M HN 0.291 nan 8.290 nan 0.000 0.408 695 S N 0.017 115.217 115.700 -0.833 0.000 2.387 695 S HA -0.107 4.384 4.470 0.036 0.000 0.226 695 S C 2.003 176.320 174.600 -0.472 0.000 1.026 695 S CA 1.527 59.239 58.200 -0.814 0.000 0.972 695 S CB -0.241 62.274 63.200 -1.141 0.000 0.814 695 S HN 0.609 nan 8.310 nan 0.000 0.477 696 S N 0.721 116.151 115.700 -0.450 0.000 2.399 696 S HA 0.024 4.516 4.470 0.036 0.000 0.231 696 S C 1.220 175.625 174.600 -0.326 0.000 1.022 696 S CA 1.052 59.050 58.200 -0.336 0.000 0.983 696 S CB -0.598 62.406 63.200 -0.326 0.000 0.803 696 S HN 0.695 nan 8.310 nan 0.000 0.480 697 R N 0.149 120.398 120.500 -0.420 0.000 2.629 697 R HA 0.783 5.145 4.340 0.036 0.000 0.277 697 R C 1.047 177.168 176.300 -0.298 0.000 1.637 697 R CA 0.164 56.056 56.100 -0.348 0.000 1.663 697 R CB -1.173 28.858 30.300 -0.448 0.000 1.228 697 R HN 0.618 nan 8.270 nan 0.000 0.632 698 Q N -0.343 119.320 119.800 -0.228 0.000 2.036 698 Q HA -0.050 4.311 4.340 0.036 0.000 0.195 698 Q C 2.570 178.516 176.000 -0.090 0.000 0.971 698 Q CA 2.188 57.895 55.803 -0.160 0.000 0.826 698 Q CB -1.043 27.614 28.738 -0.134 0.000 0.896 698 Q HN 1.240 nan 8.270 nan 0.000 0.449 699 Q N 0.303 120.056 119.800 -0.079 0.000 2.242 699 Q HA -0.237 4.125 4.340 0.036 0.000 0.211 699 Q C 2.292 178.255 176.000 -0.061 0.000 0.992 699 Q CA 3.384 59.154 55.803 -0.054 0.000 0.889 699 Q CB -1.658 27.047 28.738 -0.054 0.000 0.913 699 Q HN 0.959 nan 8.270 nan 0.000 0.422 700 T N -2.262 112.238 114.554 -0.090 0.000 2.815 700 T HA 0.313 4.685 4.350 0.036 0.000 0.244 700 T C 2.199 176.853 174.700 -0.076 0.000 1.040 700 T CA 2.307 64.352 62.100 -0.093 0.000 1.176 700 T CB -0.597 68.205 68.868 -0.110 0.000 0.880 700 T HN 0.800 nan 8.240 nan 0.000 0.414 701 A N 1.055 123.829 122.820 -0.078 0.000 2.067 701 A HA 0.326 4.668 4.320 0.036 0.000 0.219 701 A C 1.187 178.855 177.584 0.139 0.000 1.158 701 A CA 0.575 52.644 52.037 0.054 0.000 0.661 701 A CB -0.794 18.169 19.000 -0.061 0.000 0.801 701 A HN 0.627 nan 8.150 nan 0.000 0.452 702 L N 1.696 122.955 121.223 0.061 0.000 2.255 702 L HA 0.358 4.720 4.340 0.036 0.000 0.289 702 L C 0.031 176.951 176.870 0.083 0.000 1.046 702 L CA -0.868 54.038 54.840 0.111 0.000 0.816 702 L CB 1.201 43.324 42.059 0.107 0.000 1.197 702 L HN 0.218 nan 8.230 nan 0.000 0.427 703 V N 1.140 121.120 119.914 0.110 0.000 2.904 703 V HA 0.366 4.508 4.120 0.036 0.000 0.305 703 V C 1.245 177.390 176.094 0.086 0.000 1.067 703 V CA -0.606 61.733 62.300 0.066 0.000 1.044 703 V CB 1.630 33.489 31.823 0.060 0.000 1.050 703 V HN 0.852 nan 8.190 nan 0.000 0.475 704 R N 1.747 122.286 120.500 0.065 0.000 2.090 704 R HA 0.004 4.366 4.340 0.036 0.000 0.228 704 R C 0.266 176.627 176.300 0.101 0.000 1.110 704 R CA 1.643 57.788 56.100 0.075 0.000 0.973 704 R CB 0.028 30.360 30.300 0.053 0.000 0.869 704 R HN 1.071 nan 8.270 nan 0.000 0.440 705 N N -3.061 115.702 118.700 0.105 0.000 3.116 705 N HA -0.040 4.722 4.740 0.036 0.000 0.244 705 N C 0.089 175.677 175.510 0.130 0.000 1.485 705 N CA -0.128 53.000 53.050 0.130 0.000 0.884 705 N CB 0.840 39.392 38.487 0.109 0.000 1.415 705 N HN -0.133 nan 8.380 nan 0.000 0.524 706 S N -1.276 114.511 115.700 0.144 0.000 2.399 706 S HA -0.155 4.336 4.470 0.036 0.000 0.231 706 S C 0.851 175.527 174.600 0.126 0.000 1.022 706 S CA 1.396 59.681 58.200 0.142 0.000 0.983 706 S CB -0.527 62.762 63.200 0.148 0.000 0.803 706 S HN 0.549 nan 8.310 nan 0.000 0.480 707 D N 1.627 122.093 120.400 0.109 0.000 2.117 707 D HA -0.092 4.569 4.640 0.036 0.000 0.197 707 D C 1.989 178.335 176.300 0.078 0.000 0.987 707 D CA 1.438 55.494 54.000 0.093 0.000 0.829 707 D CB -0.461 40.390 40.800 0.085 0.000 0.961 707 D HN 0.718 nan 8.370 nan 0.000 0.460 708 E N -0.027 120.214 120.200 0.068 0.000 2.077 708 E HA -0.128 4.243 4.350 0.036 0.000 0.193 708 E C 2.100 178.722 176.600 0.036 0.000 0.989 708 E CA 1.275 57.698 56.400 0.039 0.000 0.800 708 E CB -0.242 29.475 29.700 0.028 0.000 0.746 708 E HN 0.257 nan 8.360 nan 0.000 0.452 709 G N 1.144 109.998 108.800 0.090 0.000 2.421 709 G HA2 -0.250 3.732 3.960 0.036 0.000 0.216 709 G HA3 -0.250 3.732 3.960 0.036 0.000 0.216 709 G C 1.580 176.592 174.900 0.186 0.000 1.171 709 G CA 1.005 46.203 45.100 0.164 0.000 0.775 709 G HN 0.254 nan 8.290 nan 0.000 0.543 710 I N 0.114 120.773 120.570 0.148 0.000 2.179 710 I HA -0.184 4.007 4.170 0.036 0.000 0.242 710 I C 3.025 179.203 176.117 0.102 0.000 1.088 710 I CA 0.943 62.324 61.300 0.134 0.000 1.357 710 I CB -0.202 37.867 38.000 0.114 0.000 1.051 710 I HN 0.104 nan 8.210 nan 0.000 0.409 711 Q N 0.440 120.283 119.800 0.071 0.000 2.096 711 Q HA -0.257 4.105 4.340 0.036 0.000 0.204 711 Q C 2.300 178.322 176.000 0.037 0.000 0.982 711 Q CA 1.638 57.467 55.803 0.044 0.000 0.850 711 Q CB -0.443 28.311 28.738 0.026 0.000 0.901 711 Q HN 0.467 nan 8.270 nan 0.000 0.422 712 R N -0.088 120.422 120.500 0.018 0.000 2.075 712 R HA -0.090 4.272 4.340 0.036 0.000 0.232 712 R C 2.270 178.658 176.300 0.147 0.000 1.126 712 R CA 1.019 57.099 56.100 -0.035 0.000 0.963 712 R CB 0.003 30.095 30.300 -0.347 0.000 0.858 712 R HN 0.057 nan 8.270 nan 0.000 0.435 713 V N 1.071 121.146 119.914 0.268 0.000 2.343 713 V HA -0.241 3.901 4.120 0.036 0.000 0.247 713 V C 2.212 178.374 176.094 0.113 0.000 1.051 713 V CA 1.633 64.114 62.300 0.300 0.000 1.036 713 V CB -0.328 31.654 31.823 0.265 0.000 0.654 713 V HN 0.348 nan 8.190 nan 0.000 0.451 714 L N 0.303 121.567 121.223 0.069 0.000 2.156 714 L HA -0.085 4.276 4.340 0.036 0.000 0.208 714 L C 2.410 179.289 176.870 0.016 0.000 1.095 714 L CA 1.891 56.740 54.840 0.015 0.000 0.770 714 L CB -0.540 41.529 42.059 0.018 0.000 0.914 714 L HN 0.599 nan 8.230 nan 0.000 0.439 715 T N -5.777 108.801 114.554 0.040 0.000 2.985 715 T HA 0.121 4.492 4.350 0.036 0.000 0.254 715 T C 0.694 175.426 174.700 0.052 0.000 1.021 715 T CA 0.341 62.461 62.100 0.034 0.000 0.957 715 T CB 0.106 68.987 68.868 0.021 0.000 1.047 715 T HN 0.280 nan 8.240 nan 0.000 0.511 716 T N -1.086 113.523 114.554 0.093 0.000 2.838 716 T HA 0.536 4.907 4.350 0.036 0.000 0.292 716 T C -1.655 173.184 174.700 0.232 0.000 1.113 716 T CA -0.757 61.419 62.100 0.126 0.000 1.008 716 T CB 1.628 70.553 68.868 0.096 0.000 1.259 716 T HN -0.172 nan 8.240 nan 0.000 0.520 717 D N 1.543 122.087 120.400 0.241 0.000 2.558 717 D HA 0.326 4.987 4.640 0.036 0.000 0.221 717 D C -1.319 175.185 176.300 0.339 0.000 1.143 717 D CA 0.408 54.599 54.000 0.318 0.000 1.010 717 D CB -0.667 40.255 40.800 0.203 0.000 1.068 717 D HN 0.507 nan 8.370 nan 0.000 0.511 718 Y N 0.465 120.949 120.300 0.306 0.000 2.433 718 Y HA 0.517 5.088 4.550 0.035 0.000 0.337 718 Y C -1.449 174.623 175.900 0.287 0.000 1.026 718 Y CA -1.079 57.140 58.100 0.199 0.000 1.037 718 Y CB 1.340 39.897 38.460 0.163 0.000 1.245 718 Y HN 0.181 nan 8.280 nan 0.000 0.443 719 A N 5.562 128.177 122.820 -0.342 0.000 2.324 719 A HA 0.699 5.040 4.320 0.036 0.000 0.330 719 A C -2.086 175.234 177.584 -0.440 0.000 1.165 719 A CA -0.697 51.217 52.037 -0.204 0.000 0.813 719 A CB 1.206 20.030 19.000 -0.292 0.000 1.197 719 A HN 0.748 nan 8.150 nan 0.000 0.484 720 L N 3.035 124.202 121.223 -0.092 0.000 2.296 720 L HA 0.450 4.811 4.340 0.036 0.000 0.286 720 L C -0.848 176.034 176.870 0.021 0.000 1.023 720 L CA -0.496 54.342 54.840 -0.004 0.000 0.812 720 L CB 1.133 43.315 42.059 0.205 0.000 1.223 720 L HN 0.564 nan 8.230 nan 0.000 0.421 721 L N 6.408 127.640 121.223 0.016 0.000 2.361 721 L HA 0.364 4.726 4.340 0.036 0.000 0.278 721 L C -0.090 176.830 176.870 0.083 0.000 1.113 721 L CA 0.503 55.372 54.840 0.048 0.000 0.849 721 L CB 0.697 42.802 42.059 0.076 0.000 1.155 721 L HN 0.829 nan 8.230 nan 0.000 0.452 722 M N 2.793 122.428 119.600 0.059 0.000 2.470 722 M HA 0.334 4.836 4.480 0.036 0.000 0.285 722 M C -0.825 175.495 176.300 0.033 0.000 1.213 722 M CA -0.640 54.699 55.300 0.065 0.000 0.901 722 M CB 2.735 35.393 32.600 0.097 0.000 1.718 722 M HN 0.516 nan 8.290 nan 0.000 0.469 723 E N 1.191 121.414 120.200 0.039 0.000 2.384 723 E HA 0.068 4.439 4.350 0.036 0.000 0.266 723 E C 0.857 177.500 176.600 0.072 0.000 1.012 723 E CA 0.271 56.687 56.400 0.026 0.000 0.901 723 E CB 0.911 30.644 29.700 0.056 0.000 0.967 723 E HN 0.763 nan 8.360 nan 0.000 0.435 724 S N 1.614 117.325 115.700 0.019 0.000 2.400 724 S HA -0.221 4.270 4.470 0.036 0.000 0.232 724 S C 1.857 176.531 174.600 0.123 0.000 1.025 724 S CA 1.728 59.953 58.200 0.043 0.000 0.993 724 S CB -0.630 62.558 63.200 -0.019 0.000 0.808 724 S HN 0.681 nan 8.310 nan 0.000 0.478 725 T N -0.018 114.630 114.554 0.157 0.000 2.867 725 T HA 0.021 4.392 4.350 0.036 0.000 0.268 725 T C 1.960 176.993 174.700 0.556 0.000 1.057 725 T CA 1.378 63.664 62.100 0.310 0.000 1.136 725 T CB -0.724 68.319 68.868 0.293 0.000 0.874 725 T HN 0.410 nan 8.240 nan 0.000 0.466 726 S N 1.168 117.122 115.700 0.422 0.000 2.395 726 S HA 0.195 4.686 4.470 0.036 0.000 0.225 726 S C 1.971 176.757 174.600 0.311 0.000 1.027 726 S CA 0.495 58.919 58.200 0.372 0.000 0.965 726 S CB -0.395 62.977 63.200 0.288 0.000 0.812 726 S HN 0.467 nan 8.310 nan 0.000 0.482 727 I N 1.616 122.327 120.570 0.235 0.000 2.226 727 I HA -0.205 3.986 4.170 0.036 0.000 0.245 727 I C 2.437 178.672 176.117 0.197 0.000 1.100 727 I CA 1.271 62.678 61.300 0.179 0.000 1.374 727 I CB -0.413 37.661 38.000 0.123 0.000 1.057 727 I HN 0.295 nan 8.210 nan 0.000 0.413 728 E N 0.040 120.390 120.200 0.249 0.000 2.085 728 E HA -0.290 4.082 4.350 0.036 0.000 0.194 728 E C 2.064 178.865 176.600 0.335 0.000 0.994 728 E CA 1.713 58.278 56.400 0.274 0.000 0.801 728 E CB -0.251 29.623 29.700 0.290 0.000 0.743 728 E HN 0.472 nan 8.360 nan 0.000 0.453 729 Y N 0.908 121.370 120.300 0.270 0.000 2.133 729 Y HA -0.232 4.340 4.550 0.037 0.000 0.287 729 Y C 2.240 178.154 175.900 0.023 0.000 1.134 729 Y CA 1.630 59.758 58.100 0.047 0.000 1.133 729 Y CB -0.343 37.988 38.460 -0.215 0.000 0.987 729 Y HN -0.002 nan 8.280 nan 0.000 0.502 730 V N -2.081 117.887 119.914 0.091 0.000 2.548 730 V HA -0.151 3.990 4.120 0.036 0.000 0.249 730 V C 2.063 178.137 176.094 -0.034 0.000 1.055 730 V CA 2.147 64.442 62.300 -0.008 0.000 1.065 730 V CB -1.778 30.108 31.823 0.105 0.000 0.681 730 V HN 0.571 nan 8.190 nan 0.000 0.462 731 T N -3.284 111.282 114.554 0.019 0.000 3.072 731 T HA -0.046 4.326 4.350 0.036 0.000 0.266 731 T C 1.697 176.389 174.700 -0.013 0.000 1.127 731 T CA 0.868 62.976 62.100 0.013 0.000 1.107 731 T CB -0.293 68.600 68.868 0.042 0.000 0.910 731 T HN 0.463 nan 8.240 nan 0.000 0.513 732 Q N 0.319 120.095 119.800 -0.041 0.000 2.360 732 Q HA 0.304 4.666 4.340 0.036 0.000 0.202 732 Q C 1.728 177.663 176.000 -0.108 0.000 0.915 732 Q CA 0.243 56.014 55.803 -0.054 0.000 0.943 732 Q CB 0.355 29.080 28.738 -0.022 0.000 1.064 732 Q HN 0.631 nan 8.270 nan 0.000 0.511 733 R N -0.722 119.691 120.500 -0.146 0.000 2.276 733 R HA 0.150 4.512 4.340 0.036 0.000 0.195 733 R C 0.489 176.737 176.300 -0.086 0.000 0.908 733 R CA -0.032 55.975 56.100 -0.154 0.000 1.083 733 R CB 0.523 30.660 30.300 -0.271 0.000 1.182 733 R HN -0.065 nan 8.270 nan 0.000 0.608 734 N N 0.657 119.318 118.700 -0.065 0.000 2.511 734 N HA 0.092 4.853 4.740 0.036 0.000 0.249 734 N C -0.077 175.417 175.510 -0.026 0.000 0.971 734 N CA -0.292 52.737 53.050 -0.035 0.000 0.938 734 N CB 1.309 39.783 38.487 -0.020 0.000 1.131 734 N HN 0.117 nan 8.380 nan 0.000 0.505 735 c N 2.084 120.669 118.600 -0.024 0.000 2.539 735 c HA 0.143 4.734 4.570 0.036 0.000 0.271 735 c C 1.747 175.825 174.090 -0.020 0.000 1.412 735 c CA -0.316 56.002 56.329 -0.019 0.000 1.729 735 c CB -1.213 41.287 42.510 -0.016 0.000 1.739 735 c HN 0.639 nan 8.230 nan 0.000 0.570 736 N N 0.830 119.515 118.700 -0.025 0.000 2.467 736 N HA 0.160 4.922 4.740 0.036 0.000 0.184 736 N C 0.227 175.707 175.510 -0.050 0.000 1.106 736 N CA 0.546 53.573 53.050 -0.038 0.000 0.892 736 N CB 0.172 38.634 38.487 -0.042 0.000 0.969 736 N HN 0.521 nan 8.380 nan 0.000 0.454 737 L N -0.333 120.873 121.223 -0.029 0.000 2.334 737 L HA 0.436 4.798 4.340 0.036 0.000 0.275 737 L C 0.398 177.270 176.870 0.003 0.000 1.036 737 L CA -0.295 54.535 54.840 -0.017 0.000 0.807 737 L CB 2.019 44.084 42.059 0.009 0.000 1.231 737 L HN -0.183 nan 8.230 nan 0.000 0.438 738 T N 0.718 115.285 114.554 0.021 0.000 2.894 738 T HA 0.203 4.575 4.350 0.036 0.000 0.309 738 T C -1.122 173.617 174.700 0.064 0.000 1.208 738 T CA -0.513 61.610 62.100 0.039 0.000 1.016 738 T CB 1.881 70.769 68.868 0.034 0.000 1.192 738 T HN 0.627 nan 8.240 nan 0.000 0.491 739 Q N 2.608 122.443 119.800 0.058 0.000 2.327 739 Q HA 0.527 4.889 4.340 0.036 0.000 0.254 739 Q C -0.846 175.187 176.000 0.055 0.000 0.952 739 Q CA -0.244 55.594 55.803 0.058 0.000 0.884 739 Q CB 0.570 29.337 28.738 0.047 0.000 1.224 739 Q HN 0.598 nan 8.270 nan 0.000 0.422 740 I N 4.000 124.601 120.570 0.051 0.000 2.362 740 I HA 0.426 4.617 4.170 0.036 0.000 0.289 740 I C 0.574 176.700 176.117 0.016 0.000 0.994 740 I CA -0.006 61.317 61.300 0.038 0.000 1.158 740 I CB 1.243 39.266 38.000 0.039 0.000 1.315 740 I HN 1.003 nan 8.210 nan 0.000 0.451 741 G N 4.444 113.252 108.800 0.014 0.000 2.698 741 G HA2 -0.106 3.876 3.960 0.036 0.000 0.233 741 G HA3 -0.106 3.876 3.960 0.036 0.000 0.233 741 G C 0.045 174.948 174.900 0.005 0.000 1.352 741 G CA -0.290 44.815 45.100 0.008 0.000 0.879 741 G HN 0.934 nan 8.290 nan 0.000 0.567 742 G N -1.731 107.069 108.800 0.000 0.000 2.736 742 G HA2 0.682 4.663 3.960 0.036 0.000 0.229 742 G HA3 0.682 4.663 3.960 0.036 0.000 0.229 742 G C -0.613 174.271 174.900 -0.027 0.000 1.380 742 G CA -0.581 44.513 45.100 -0.010 0.000 1.040 742 G HN 0.918 nan 8.290 nan 0.000 0.568 743 L N 0.474 121.672 121.223 -0.042 0.000 2.326 743 L HA 0.340 4.702 4.340 0.036 0.000 0.278 743 L C 1.542 178.361 176.870 -0.084 0.000 1.092 743 L CA -0.180 54.613 54.840 -0.079 0.000 0.810 743 L CB 1.548 43.554 42.059 -0.088 0.000 1.153 743 L HN 0.593 nan 8.230 nan 0.000 0.439 744 I N -0.940 119.538 120.570 -0.153 0.000 3.427 744 I HA 0.214 4.406 4.170 0.036 0.000 0.288 744 I C -0.069 175.934 176.117 -0.191 0.000 1.249 744 I CA 0.338 61.542 61.300 -0.160 0.000 1.421 744 I CB 0.136 37.961 38.000 -0.292 0.000 1.086 744 I HN 0.641 nan 8.210 nan 0.000 0.448 745 D N 0.224 120.469 120.400 -0.258 0.000 2.825 745 D HA 0.465 5.126 4.640 0.036 0.000 0.327 745 D C -0.968 175.231 176.300 -0.168 0.000 1.277 745 D CA -0.618 53.270 54.000 -0.186 0.000 0.950 745 D CB 1.513 42.166 40.800 -0.244 0.000 1.438 745 D HN -0.049 nan 8.370 nan 0.000 0.526 746 S N -0.892 114.724 115.700 -0.139 0.000 2.572 746 S HA 0.648 5.139 4.470 0.036 0.000 0.274 746 S C -1.448 173.061 174.600 -0.153 0.000 1.150 746 S CA -0.706 57.406 58.200 -0.147 0.000 0.944 746 S CB 0.609 63.741 63.200 -0.112 0.000 1.071 746 S HN 0.800 nan 8.310 nan 0.000 0.479 747 K N 2.044 122.323 120.400 -0.202 0.000 2.580 747 K HA 0.662 5.003 4.320 0.036 0.000 0.288 747 K C -0.482 175.936 176.600 -0.303 0.000 1.041 747 K CA -0.802 55.355 56.287 -0.217 0.000 0.855 747 K CB 0.622 33.004 32.500 -0.196 0.000 1.543 747 K HN 0.749 nan 8.250 nan 0.000 0.388 748 G N -0.267 108.337 108.800 -0.325 0.000 2.569 748 G HA2 0.616 4.598 3.960 0.036 0.000 0.300 748 G HA3 0.616 4.598 3.960 0.036 0.000 0.300 748 G C -1.680 172.963 174.900 -0.428 0.000 1.269 748 G CA -0.521 44.334 45.100 -0.408 0.000 0.959 748 G HN 0.259 nan 8.290 nan 0.000 0.478 749 Y N -0.365 119.628 120.300 -0.513 0.000 2.334 749 Y HA 0.680 5.250 4.550 0.032 0.000 0.328 749 Y C 0.880 176.314 175.900 -0.777 0.000 1.130 749 Y CA -0.973 56.728 58.100 -0.666 0.000 1.163 749 Y CB 1.985 39.878 38.460 -0.944 0.000 1.207 749 Y HN 0.712 nan 8.280 nan 0.000 0.471 750 G N 0.736 109.455 108.800 -0.134 0.000 2.642 750 G HA2 0.536 4.518 3.960 0.036 0.000 0.293 750 G HA3 0.536 4.518 3.960 0.036 0.000 0.293 750 G C -1.741 173.472 174.900 0.521 0.000 1.341 750 G CA -0.868 44.350 45.100 0.196 0.000 0.916 750 G HN 0.412 nan 8.290 nan 0.000 0.474 751 V N 0.540 120.754 119.914 0.501 0.000 2.555 751 V HA 0.525 4.666 4.120 0.036 0.000 0.286 751 V C 1.199 177.394 176.094 0.169 0.000 1.044 751 V CA 0.245 62.726 62.300 0.302 0.000 1.026 751 V CB 1.057 32.993 31.823 0.189 0.000 0.981 751 V HN 0.916 nan 8.190 nan 0.000 0.480 752 G N 3.324 112.122 108.800 -0.003 0.000 2.377 752 G HA2 0.638 4.620 3.960 0.036 0.000 0.299 752 G HA3 0.638 4.620 3.960 0.036 0.000 0.299 752 G C -0.132 174.627 174.900 -0.235 0.000 1.150 752 G CA 0.003 44.932 45.100 -0.285 0.000 0.847 752 G HN 0.868 nan 8.290 nan 0.000 0.501 753 T N -0.189 114.198 114.554 -0.279 0.000 2.896 753 T HA 0.708 5.080 4.350 0.036 0.000 0.297 753 T C -3.151 171.380 174.700 -0.282 0.000 1.108 753 T CA -1.920 60.045 62.100 -0.225 0.000 1.004 753 T CB 2.497 71.293 68.868 -0.120 0.000 1.159 753 T HN 0.243 nan 8.240 nan 0.000 0.499 754 P HA 0.261 nan 4.420 nan 0.000 0.269 754 P C 0.055 177.225 177.300 -0.217 0.000 1.215 754 P CA -0.486 62.388 63.100 -0.377 0.000 0.780 754 P CB 0.226 31.464 31.700 -0.769 0.000 0.898 755 I N 1.714 122.186 120.570 -0.163 0.000 2.826 755 I HA -0.043 4.148 4.170 0.036 0.000 0.295 755 I C 1.613 177.715 176.117 -0.025 0.000 1.213 755 I CA 1.665 62.914 61.300 -0.084 0.000 1.436 755 I CB -0.529 37.434 38.000 -0.062 0.000 1.348 755 I HN 0.761 nan 8.210 nan 0.000 0.570 756 G N 3.872 112.658 108.800 -0.022 0.000 2.179 756 G HA2 -0.291 3.690 3.960 0.036 0.000 0.260 756 G HA3 -0.291 3.690 3.960 0.036 0.000 0.260 756 G C 0.489 175.390 174.900 0.001 0.000 0.977 756 G CA 0.301 45.400 45.100 -0.002 0.000 0.641 756 G HN 0.739 nan 8.290 nan 0.000 0.533 757 S N 1.410 117.105 115.700 -0.008 0.000 2.546 757 S HA 0.395 4.887 4.470 0.036 0.000 0.290 757 S C 0.059 174.647 174.600 -0.020 0.000 1.290 757 S CA 0.017 58.225 58.200 0.012 0.000 1.069 757 S CB 1.075 64.287 63.200 0.021 0.000 0.846 757 S HN 0.271 nan 8.310 nan 0.000 0.495 758 P HA 0.052 nan 4.420 nan 0.000 0.245 758 P C 0.099 177.204 177.300 -0.325 0.000 1.212 758 P CA 0.618 63.583 63.100 -0.224 0.000 0.774 758 P CB -0.081 31.420 31.700 -0.332 0.000 0.999 759 Y N -0.603 119.670 120.300 -0.046 0.000 2.509 759 Y HA 0.171 4.739 4.550 0.031 0.000 0.270 759 Y C 2.764 178.650 175.900 -0.024 0.000 1.103 759 Y CA 0.008 58.080 58.100 -0.047 0.000 1.278 759 Y CB -0.420 37.972 38.460 -0.112 0.000 1.087 759 Y HN -0.195 nan 8.280 nan 0.000 0.542 760 R N 1.222 121.780 120.500 0.097 0.000 2.083 760 R HA -0.177 4.184 4.340 0.036 0.000 0.237 760 R C 1.004 177.347 176.300 0.071 0.000 1.137 760 R CA 2.143 58.284 56.100 0.069 0.000 0.951 760 R CB -0.512 29.807 30.300 0.031 0.000 0.851 760 R HN 0.312 nan 8.270 nan 0.000 0.434 761 D N 0.570 120.998 120.400 0.047 0.000 2.117 761 D HA -0.128 4.534 4.640 0.036 0.000 0.197 761 D C 1.922 178.257 176.300 0.059 0.000 0.987 761 D CA 1.128 55.154 54.000 0.044 0.000 0.829 761 D CB -0.057 40.755 40.800 0.021 0.000 0.961 761 D HN 0.322 nan 8.370 nan 0.000 0.460 762 K N 0.328 120.768 120.400 0.067 0.000 2.057 762 K HA -0.065 4.276 4.320 0.036 0.000 0.207 762 K C 2.349 179.021 176.600 0.120 0.000 1.049 762 K CA 0.609 56.952 56.287 0.093 0.000 0.931 762 K CB -0.074 32.496 32.500 0.116 0.000 0.714 762 K HN 0.181 nan 8.250 nan 0.000 0.440 763 I N 0.862 121.515 120.570 0.137 0.000 2.226 763 I HA -0.261 3.930 4.170 0.036 0.000 0.245 763 I C 2.337 178.525 176.117 0.117 0.000 1.100 763 I CA 1.227 62.608 61.300 0.135 0.000 1.374 763 I CB -0.417 37.660 38.000 0.128 0.000 1.057 763 I HN 0.148 nan 8.210 nan 0.000 0.413 764 T N 1.037 115.655 114.554 0.107 0.000 2.720 764 T HA -0.141 4.231 4.350 0.036 0.000 0.268 764 T C 1.904 176.656 174.700 0.087 0.000 1.037 764 T CA 1.485 63.646 62.100 0.101 0.000 1.144 764 T CB -0.251 68.669 68.868 0.086 0.000 0.864 764 T HN 0.229 nan 8.240 nan 0.000 0.444 765 I N 1.103 121.718 120.570 0.075 0.000 2.226 765 I HA -0.181 4.010 4.170 0.036 0.000 0.245 765 I C 2.829 178.985 176.117 0.066 0.000 1.100 765 I CA 1.127 62.465 61.300 0.063 0.000 1.374 765 I CB -0.412 37.620 38.000 0.054 0.000 1.057 765 I HN 0.185 nan 8.210 nan 0.000 0.413 766 A N 0.778 123.643 122.820 0.075 0.000 1.933 766 A HA -0.166 4.175 4.320 0.036 0.000 0.218 766 A C 2.310 179.934 177.584 0.066 0.000 1.175 766 A CA 1.429 53.505 52.037 0.065 0.000 0.628 766 A CB -0.775 18.267 19.000 0.070 0.000 0.814 766 A HN 0.371 nan 8.150 nan 0.000 0.444 767 I N -0.337 120.286 120.570 0.089 0.000 2.179 767 I HA -0.266 3.926 4.170 0.036 0.000 0.242 767 I C 2.347 178.525 176.117 0.102 0.000 1.088 767 I CA 1.153 62.521 61.300 0.113 0.000 1.357 767 I CB -0.228 37.874 38.000 0.171 0.000 1.051 767 I HN 0.309 nan 8.210 nan 0.000 0.409 768 L N -0.078 121.197 121.223 0.086 0.000 2.083 768 L HA -0.263 4.098 4.340 0.036 0.000 0.209 768 L C 2.638 179.543 176.870 0.058 0.000 1.083 768 L CA 1.333 56.214 54.840 0.070 0.000 0.752 768 L CB -0.647 41.446 42.059 0.057 0.000 0.899 768 L HN 0.371 nan 8.230 nan 0.000 0.433 769 Q N 0.564 120.395 119.800 0.052 0.000 2.061 769 Q HA -0.230 4.131 4.340 0.036 0.000 0.204 769 Q C 2.376 178.403 176.000 0.044 0.000 0.984 769 Q CA 1.710 57.538 55.803 0.042 0.000 0.846 769 Q CB -0.096 28.664 28.738 0.037 0.000 0.902 769 Q HN 0.508 nan 8.270 nan 0.000 0.421 770 L N 0.441 121.694 121.223 0.050 0.000 2.083 770 L HA -0.224 4.137 4.340 0.036 0.000 0.209 770 L C 2.801 179.714 176.870 0.072 0.000 1.083 770 L CA 1.523 56.394 54.840 0.051 0.000 0.752 770 L CB -0.587 41.497 42.059 0.042 0.000 0.899 770 L HN 0.437 nan 8.230 nan 0.000 0.433 771 Q N 0.673 120.525 119.800 0.086 0.000 2.002 771 Q HA -0.262 4.099 4.340 0.036 0.000 0.204 771 Q C 2.008 178.046 176.000 0.064 0.000 0.988 771 Q CA 2.057 57.915 55.803 0.091 0.000 0.843 771 Q CB -0.031 28.761 28.738 0.090 0.000 0.908 771 Q HN 0.526 nan 8.270 nan 0.000 0.420 772 E N 0.143 120.373 120.200 0.049 0.000 2.150 772 E HA -0.170 4.202 4.350 0.036 0.000 0.193 772 E C 1.693 178.312 176.600 0.031 0.000 0.985 772 E CA 1.044 57.465 56.400 0.034 0.000 0.814 772 E CB 0.068 29.785 29.700 0.028 0.000 0.752 772 E HN 0.466 nan 8.360 nan 0.000 0.466 773 E N -0.513 119.709 120.200 0.037 0.000 2.482 773 E HA -0.017 4.354 4.350 0.036 0.000 0.196 773 E C 1.003 177.630 176.600 0.045 0.000 1.047 773 E CA 0.304 56.725 56.400 0.035 0.000 0.869 773 E CB 0.255 29.974 29.700 0.032 0.000 0.836 773 E HN 0.391 nan 8.360 nan 0.000 0.520 774 G N 1.922 110.757 108.800 0.059 0.000 2.159 774 G HA2 -0.362 3.619 3.960 0.036 0.000 0.256 774 G HA3 -0.362 3.619 3.960 0.036 0.000 0.256 774 G C 1.088 176.061 174.900 0.123 0.000 0.977 774 G CA 0.804 45.956 45.100 0.088 0.000 0.652 774 G HN 0.182 nan 8.290 nan 0.000 0.531 775 K N 0.542 120.996 120.400 0.090 0.000 2.097 775 K HA 0.240 4.581 4.320 0.036 0.000 0.205 775 K C 2.523 179.178 176.600 0.092 0.000 1.050 775 K CA 1.645 57.976 56.287 0.073 0.000 0.938 775 K CB -0.451 32.071 32.500 0.037 0.000 0.718 775 K HN 0.488 nan 8.250 nan 0.000 0.442 776 L N -0.164 121.136 121.223 0.129 0.000 2.046 776 L HA -0.193 4.169 4.340 0.036 0.000 0.208 776 L C 2.659 179.680 176.870 0.252 0.000 1.077 776 L CA 1.633 56.590 54.840 0.195 0.000 0.747 776 L CB -0.742 41.469 42.059 0.254 0.000 0.896 776 L HN 0.435 nan 8.230 nan 0.000 0.432 777 H N 0.525 119.670 119.070 0.125 0.000 2.319 777 H HA -0.184 4.392 4.556 0.034 0.000 0.299 777 H C 2.324 177.718 175.328 0.110 0.000 1.092 777 H CA 1.918 58.025 56.048 0.099 0.000 1.302 777 H CB 0.104 29.901 29.762 0.057 0.000 1.373 777 H HN 0.281 nan 8.280 nan 0.000 0.497 778 M N -0.195 119.454 119.600 0.082 0.000 2.117 778 M HA -0.202 4.300 4.480 0.036 0.000 0.262 778 M C 2.656 178.984 176.300 0.047 0.000 1.065 778 M CA 1.575 56.889 55.300 0.023 0.000 1.114 778 M CB -0.165 32.471 32.600 0.060 0.000 1.361 778 M HN 0.275 nan 8.290 nan 0.000 0.408 779 M N -0.384 119.286 119.600 0.117 0.000 2.175 779 M HA -0.195 4.307 4.480 0.036 0.000 0.264 779 M C 2.184 178.792 176.300 0.514 0.000 1.063 779 M CA 1.531 56.968 55.300 0.229 0.000 1.119 779 M CB -0.338 32.249 32.600 -0.022 0.000 1.377 779 M HN 0.063 nan 8.290 nan 0.000 0.415 780 K N 1.007 121.669 120.400 0.436 0.000 2.026 780 K HA -0.173 4.168 4.320 0.036 0.000 0.208 780 K C 2.103 178.861 176.600 0.263 0.000 1.048 780 K CA 2.205 58.675 56.287 0.306 0.000 0.929 780 K CB -0.316 32.128 32.500 -0.093 0.000 0.713 780 K HN 0.335 nan 8.250 nan 0.000 0.439 781 E N 1.545 121.760 120.200 0.024 0.000 2.077 781 E HA -0.255 4.117 4.350 0.036 0.000 0.193 781 E C 1.894 178.544 176.600 0.083 0.000 0.989 781 E CA 1.872 58.274 56.400 0.005 0.000 0.800 781 E CB -0.673 28.945 29.700 -0.136 0.000 0.746 781 E HN 0.549 nan 8.360 nan 0.000 0.452 782 K N -1.499 118.927 120.400 0.042 0.000 2.057 782 K HA -0.142 4.200 4.320 0.036 0.000 0.207 782 K C 1.914 178.379 176.600 -0.226 0.000 1.049 782 K CA 1.751 57.939 56.287 -0.164 0.000 0.931 782 K CB -0.309 31.996 32.500 -0.324 0.000 0.714 782 K HN 0.594 nan 8.250 nan 0.000 0.440 783 W N -1.195 120.270 121.300 0.275 0.000 2.942 783 W HA 0.122 4.801 4.660 0.032 0.000 0.263 783 W C 1.660 178.277 176.519 0.163 0.000 1.296 783 W CA -0.660 56.797 57.345 0.187 0.000 1.504 783 W CB 0.187 29.736 29.460 0.149 0.000 1.096 783 W HN 0.146 nan 8.180 nan 0.000 0.639 784 W N 0.589 122.046 121.300 0.262 0.000 2.808 784 W HA 0.165 4.849 4.660 0.040 0.000 0.266 784 W C 1.698 178.301 176.519 0.140 0.000 1.247 784 W CA 0.315 57.818 57.345 0.263 0.000 1.440 784 W CB -0.430 29.140 29.460 0.183 0.000 1.040 784 W HN -0.401 nan 8.180 nan 0.000 0.606 785 R N 1.614 122.274 120.500 0.267 0.000 2.619 785 R HA 0.313 4.674 4.340 0.036 0.000 0.268 785 R C 0.399 176.740 176.300 0.069 0.000 0.990 785 R CA 1.252 57.427 56.100 0.125 0.000 1.092 785 R CB -0.551 29.782 30.300 0.055 0.000 0.935 785 R HN 0.178 nan 8.270 nan 0.000 0.415 786 G N -0.851 107.971 108.800 0.038 0.000 3.234 786 G HA2 0.492 4.473 3.960 0.036 0.000 0.159 786 G HA3 0.492 4.473 3.960 0.036 0.000 0.159 786 G C 0.122 175.046 174.900 0.040 0.000 1.175 786 G CA 0.140 45.269 45.100 0.047 0.000 0.900 786 G HN 1.246 nan 8.290 nan 0.000 0.621 787 N N -0.139 118.579 118.700 0.029 0.000 2.414 787 N HA 0.498 5.260 4.740 0.036 0.000 0.256 787 N C 0.740 176.251 175.510 0.003 0.000 1.029 787 N CA 0.019 53.081 53.050 0.021 0.000 0.948 787 N CB 1.333 39.835 38.487 0.025 0.000 1.102 787 N HN 0.980 nan 8.380 nan 0.000 0.496 788 G N -0.640 108.155 108.800 -0.010 0.000 3.062 788 G HA2 0.343 4.324 3.960 0.036 0.000 0.228 788 G HA3 0.343 4.324 3.960 0.036 0.000 0.228 788 G C 0.014 174.904 174.900 -0.017 0.000 1.094 788 G CA 0.275 45.363 45.100 -0.020 0.000 0.782 788 G HN 0.727 nan 8.290 nan 0.000 0.541 789 c N 0.423 119.018 118.600 -0.010 0.000 2.712 789 c HA 0.654 5.246 4.570 0.036 0.000 0.308 789 c C -1.891 172.199 174.090 0.000 0.000 1.201 789 c CA -1.206 55.118 56.329 -0.007 0.000 1.554 789 c CB 1.610 44.114 42.510 -0.009 0.000 2.117 789 c HN 0.276 nan 8.230 nan 0.000 0.480 790 P HA 0.000 nan 4.420 nan 0.000 0.216 790 P CA 0.000 63.102 63.100 0.004 0.000 0.800 790 P CB 0.000 31.701 31.700 0.002 0.000 0.726