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 3fvo_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 0.000 177.617 177.584 0.055 0.000 1.274 415 A CA 0.000 52.062 52.037 0.042 0.000 0.836 415 A CB 0.000 19.023 19.000 0.038 0.000 0.831 416 N N 1.395 120.140 118.700 0.076 0.000 2.412 416 N HA 0.092 4.960 4.740 0.212 0.000 0.254 416 N C 0.391 175.955 175.510 0.089 0.000 1.232 416 N CA 0.175 53.285 53.050 0.099 0.000 0.880 416 N CB 0.361 38.936 38.487 0.147 0.000 1.076 416 N HN 0.745 nan 8.380 nan 0.000 0.458 417 R N 0.752 121.301 120.500 0.081 0.000 2.585 417 R HA -0.012 4.456 4.340 0.212 0.000 0.275 417 R C -0.373 175.957 176.300 0.050 0.000 1.018 417 R CA 0.201 56.335 56.100 0.057 0.000 1.072 417 R CB 0.250 30.581 30.300 0.051 0.000 0.953 417 R HN 0.421 nan 8.270 nan 0.000 0.419 418 T N 5.997 120.577 114.554 0.042 0.000 2.853 418 T HA 0.119 4.597 4.350 0.212 0.000 0.298 418 T C 0.315 175.020 174.700 0.009 0.000 0.978 418 T CA -0.109 62.021 62.100 0.049 0.000 1.152 418 T CB 0.194 69.085 68.868 0.039 0.000 0.914 418 T HN 0.367 nan 8.240 nan 0.000 0.539 419 L N 4.236 125.449 121.223 -0.016 0.000 2.397 419 L HA 0.349 4.817 4.340 0.212 0.000 0.271 419 L C 0.338 177.184 176.870 -0.040 0.000 1.148 419 L CA -0.854 53.894 54.840 -0.153 0.000 0.825 419 L CB 0.448 42.212 42.059 -0.492 0.000 1.117 419 L HN 0.404 nan 8.230 nan 0.000 0.456 420 I N 3.735 124.259 120.570 -0.077 0.000 2.325 420 I HA 0.218 4.515 4.170 0.212 0.000 0.291 420 I C 0.099 176.172 176.117 -0.073 0.000 1.019 420 I CA -0.338 60.940 61.300 -0.037 0.000 1.302 420 I CB 1.358 39.337 38.000 -0.036 0.000 1.401 420 I HN 0.181 nan 8.210 nan 0.000 0.485 421 V N 5.623 125.516 119.914 -0.035 0.000 2.370 421 V HA 0.253 4.500 4.120 0.212 0.000 0.283 421 V C 0.564 176.599 176.094 -0.097 0.000 1.023 421 V CA -0.510 61.740 62.300 -0.084 0.000 0.857 421 V CB 1.687 33.466 31.823 -0.074 0.000 0.985 421 V HN 0.823 nan 8.190 nan 0.000 0.443 422 T N 3.989 118.469 114.554 -0.123 0.000 2.856 422 T HA 0.557 5.035 4.350 0.212 0.000 0.292 422 T C -0.121 174.473 174.700 -0.176 0.000 0.980 422 T CA 0.251 62.269 62.100 -0.136 0.000 1.091 422 T CB 1.065 69.858 68.868 -0.126 0.000 0.936 422 T HN 0.935 nan 8.240 nan 0.000 0.503 423 T N 3.488 117.911 114.554 -0.218 0.000 2.645 423 T HA 0.707 5.184 4.350 0.212 0.000 0.300 423 T C -1.816 172.696 174.700 -0.314 0.000 1.210 423 T CA -0.635 61.301 62.100 -0.273 0.000 1.034 423 T CB 1.068 69.748 68.868 -0.313 0.000 1.537 423 T HN 0.679 nan 8.240 nan 0.000 0.492 424 I N 1.143 121.501 120.570 -0.353 0.000 2.841 424 I HA 0.504 4.801 4.170 0.212 0.000 0.298 424 I C -1.313 174.626 176.117 -0.296 0.000 1.304 424 I CA -1.168 59.919 61.300 -0.355 0.000 1.019 424 I CB 1.783 39.453 38.000 -0.551 0.000 1.282 424 I HN 0.598 nan 8.210 nan 0.000 0.432 425 L N 5.541 126.623 121.223 -0.235 0.000 2.418 425 L HA 0.317 4.784 4.340 0.212 0.000 0.274 425 L C -0.584 176.232 176.870 -0.090 0.000 1.135 425 L CA 0.509 55.238 54.840 -0.186 0.000 0.870 425 L CB 0.238 42.203 42.059 -0.158 0.000 1.154 425 L HN 0.475 nan 8.230 nan 0.000 0.462 426 E N 2.871 123.035 120.200 -0.060 0.000 2.428 426 E HA 0.172 4.649 4.350 0.212 0.000 0.307 426 E C -1.248 175.356 176.600 0.006 0.000 0.902 426 E CA -0.423 55.998 56.400 0.034 0.000 0.799 426 E CB 1.037 30.804 29.700 0.111 0.000 1.351 426 E HN 0.463 nan 8.360 nan 0.000 0.392 427 E N 4.962 125.114 120.200 -0.079 0.000 2.392 427 E HA 0.123 4.600 4.350 0.212 0.000 0.264 427 E C -1.730 174.466 176.600 -0.673 0.000 1.024 427 E CA -1.475 54.746 56.400 -0.298 0.000 0.903 427 E CB 0.809 30.402 29.700 -0.179 0.000 0.963 427 E HN 0.328 nan 8.360 nan 0.000 0.432 428 P HA 0.037 nan 4.420 nan 0.000 0.259 428 P C -0.169 176.636 177.300 -0.824 0.000 1.530 428 P CA 0.226 62.759 63.100 -0.945 0.000 1.022 428 P CB 0.037 31.065 31.700 -1.120 0.000 1.514 429 Y N -0.009 120.032 120.300 -0.432 0.000 2.206 429 Y HA 0.032 4.714 4.550 0.219 0.000 0.292 429 Y C 1.358 177.060 175.900 -0.330 0.000 1.123 429 Y CA 0.952 58.881 58.100 -0.286 0.000 1.142 429 Y CB -0.085 38.280 38.460 -0.159 0.000 1.006 429 Y HN -0.257 nan 8.280 nan 0.000 0.518 430 V N 1.416 121.249 119.914 -0.134 0.000 2.567 430 V HA 0.360 4.608 4.120 0.212 0.000 0.298 430 V C -0.682 175.309 176.094 -0.171 0.000 1.047 430 V CA -0.857 61.327 62.300 -0.194 0.000 0.880 430 V CB 1.521 33.192 31.823 -0.254 0.000 1.009 430 V HN 0.104 nan 8.190 nan 0.000 0.429 431 M N 3.417 122.949 119.600 -0.113 0.000 2.531 431 M HA 0.587 5.194 4.480 0.212 0.000 0.286 431 M C -1.543 174.785 176.300 0.046 0.000 1.232 431 M CA -0.754 54.510 55.300 -0.060 0.000 0.877 431 M CB 2.909 35.492 32.600 -0.029 0.000 1.726 431 M HN 0.454 nan 8.290 nan 0.000 0.463 432 Y N 1.803 122.179 120.300 0.127 0.000 2.496 432 Y HA 0.223 4.901 4.550 0.214 0.000 0.334 432 Y C 0.663 176.575 175.900 0.020 0.000 1.080 432 Y CA -0.233 57.891 58.100 0.041 0.000 1.355 432 Y CB 0.149 38.607 38.460 -0.004 0.000 1.193 432 Y HN 0.479 nan 8.280 nan 0.000 0.523 433 R N 1.313 121.907 120.500 0.156 0.000 2.594 433 R HA 0.590 5.058 4.340 0.212 0.000 0.272 433 R C -0.043 176.298 176.300 0.068 0.000 1.074 433 R CA -0.732 55.434 56.100 0.110 0.000 1.105 433 R CB 0.183 30.539 30.300 0.094 0.000 1.008 433 R HN 0.502 nan 8.270 nan 0.000 0.472 434 K N 1.416 121.854 120.400 0.063 0.000 2.298 434 K HA 0.340 4.787 4.320 0.212 0.000 0.280 434 K C -0.119 176.485 176.600 0.006 0.000 1.032 434 K CA -0.022 56.284 56.287 0.031 0.000 0.958 434 K CB 0.510 33.033 32.500 0.039 0.000 0.978 434 K HN 0.918 nan 8.250 nan 0.000 0.472 435 S N -0.534 115.155 115.700 -0.019 0.000 2.552 435 S HA 0.416 5.013 4.470 0.212 0.000 0.272 435 S C -0.633 173.944 174.600 -0.038 0.000 1.150 435 S CA -0.166 58.017 58.200 -0.029 0.000 0.849 435 S CB 1.480 64.652 63.200 -0.046 0.000 1.113 435 S HN 0.755 nan 8.310 nan 0.000 0.458 436 D N 0.280 120.662 120.400 -0.030 0.000 2.336 436 D HA 0.186 4.954 4.640 0.212 0.000 0.228 436 D C 0.256 176.533 176.300 -0.038 0.000 1.120 436 D CA -0.129 53.853 54.000 -0.031 0.000 0.839 436 D CB -0.305 40.483 40.800 -0.019 0.000 0.932 436 D HN 0.764 nan 8.370 nan 0.000 0.509 437 K N -1.037 119.330 120.400 -0.054 0.000 2.532 437 K HA 0.584 5.032 4.320 0.212 0.000 0.265 437 K C -3.367 173.162 176.600 -0.118 0.000 0.948 437 K CA -2.020 54.230 56.287 -0.062 0.000 0.842 437 K CB 1.558 34.036 32.500 -0.035 0.000 1.392 437 K HN -0.331 nan 8.250 nan 0.000 0.436 438 P HA 0.115 nan 4.420 nan 0.000 0.268 438 P C -0.973 176.048 177.300 -0.466 0.000 1.204 438 P CA -0.089 62.819 63.100 -0.320 0.000 0.768 438 P CB 0.436 31.966 31.700 -0.284 0.000 0.842 439 L N 3.408 124.280 121.223 -0.585 0.000 2.322 439 L HA 0.573 5.040 4.340 0.212 0.000 0.269 439 L C -0.463 175.955 176.870 -0.753 0.000 1.012 439 L CA -0.840 53.698 54.840 -0.503 0.000 0.815 439 L CB 1.086 42.985 42.059 -0.267 0.000 1.295 439 L HN 0.348 nan 8.230 nan 0.000 0.438 440 Y N -0.530 119.723 120.300 -0.079 0.000 2.581 440 Y HA 0.681 5.358 4.550 0.212 0.000 0.345 440 Y C 0.768 176.634 175.900 -0.056 0.000 1.036 440 Y CA -0.139 57.921 58.100 -0.066 0.000 1.042 440 Y CB 1.748 40.185 38.460 -0.039 0.000 1.289 440 Y HN 0.780 nan 8.280 nan 0.000 0.471 441 G N 1.585 110.471 108.800 0.143 0.000 2.564 441 G HA2 -0.375 3.712 3.960 0.212 0.000 0.273 441 G HA3 -0.375 3.712 3.960 0.212 0.000 0.273 441 G C 0.643 175.603 174.900 0.100 0.000 1.242 441 G CA 0.556 45.725 45.100 0.115 0.000 0.951 441 G HN 0.692 nan 8.290 nan 0.000 0.564 442 N N 0.658 119.439 118.700 0.135 0.000 2.364 442 N HA -0.045 4.823 4.740 0.212 0.000 0.183 442 N C 1.645 177.238 175.510 0.138 0.000 1.022 442 N CA 1.473 54.657 53.050 0.224 0.000 0.883 442 N CB -0.399 38.178 38.487 0.150 0.000 0.965 442 N HN 0.597 nan 8.380 nan 0.000 0.438 443 D N 0.651 121.073 120.400 0.036 0.000 2.310 443 D HA -0.018 4.750 4.640 0.212 0.000 0.212 443 D C 1.620 177.864 176.300 -0.093 0.000 0.965 443 D CA 0.461 54.461 54.000 -0.000 0.000 0.879 443 D CB 0.142 40.944 40.800 0.003 0.000 0.921 443 D HN 0.175 nan 8.370 nan 0.000 0.510 444 R N -1.069 119.267 120.500 -0.273 0.000 2.152 444 R HA -0.025 4.443 4.340 0.212 0.000 0.232 444 R C 0.034 176.073 176.300 -0.435 0.000 1.117 444 R CA 0.545 56.353 56.100 -0.486 0.000 0.981 444 R CB -0.004 29.758 30.300 -0.897 0.000 0.870 444 R HN 0.154 nan 8.270 nan 0.000 0.451 445 F N 0.271 120.265 119.950 0.073 0.000 2.507 445 F HA 0.319 4.976 4.527 0.216 0.000 0.327 445 F C 0.252 176.057 175.800 0.008 0.000 1.068 445 F CA -1.271 56.734 58.000 0.009 0.000 0.965 445 F CB 1.401 40.377 39.000 -0.040 0.000 1.192 445 F HN -0.049 nan 8.300 nan 0.000 0.476 446 E N 0.245 120.542 120.200 0.162 0.000 2.449 446 E HA 0.844 5.321 4.350 0.212 0.000 0.278 446 E C -0.692 175.757 176.600 -0.253 0.000 0.992 446 E CA -1.305 55.127 56.400 0.054 0.000 0.807 446 E CB 2.482 32.292 29.700 0.184 0.000 1.350 446 E HN 0.953 nan 8.360 nan 0.000 0.462 447 G N -0.246 108.131 108.800 -0.704 0.000 2.361 447 G HA2 -0.150 3.937 3.960 0.212 0.000 0.331 447 G HA3 -0.150 3.937 3.960 0.212 0.000 0.331 447 G C -0.534 173.546 174.900 -1.366 0.000 1.324 447 G CA -0.316 43.863 45.100 -1.535 0.000 0.984 447 G HN 0.689 nan 8.290 nan 0.000 0.586 448 Y N -0.198 119.187 120.300 -1.526 0.000 2.151 448 Y HA -0.161 4.516 4.550 0.212 0.000 0.284 448 Y C 2.988 178.725 175.900 -0.271 0.000 1.166 448 Y CA 3.154 60.843 58.100 -0.685 0.000 1.163 448 Y CB -0.262 38.053 38.460 -0.242 0.000 0.974 448 Y HN 0.555 nan 8.280 nan 0.000 0.511 449 C N -0.114 119.194 119.300 0.013 0.000 2.446 449 C HA -0.094 4.493 4.460 0.212 0.000 0.279 449 C C 2.623 177.506 174.990 -0.178 0.000 1.366 449 C CA 0.308 59.295 59.018 -0.052 0.000 1.763 449 C CB -1.276 26.466 27.740 0.003 0.000 1.929 449 C HN 0.586 nan 8.230 nan 0.000 0.509 450 L N 0.871 121.990 121.223 -0.174 0.000 2.056 450 L HA -0.087 4.380 4.340 0.212 0.000 0.207 450 L C 2.146 178.973 176.870 -0.071 0.000 1.078 450 L CA 2.013 56.798 54.840 -0.091 0.000 0.749 450 L CB -1.516 40.532 42.059 -0.019 0.000 0.901 450 L HN 0.312 nan 8.230 nan 0.000 0.433 451 D N -0.241 120.107 120.400 -0.086 0.000 2.117 451 D HA -0.171 4.596 4.640 0.212 0.000 0.197 451 D C 2.171 178.377 176.300 -0.156 0.000 0.987 451 D CA 0.701 54.677 54.000 -0.039 0.000 0.829 451 D CB -0.113 40.735 40.800 0.080 0.000 0.961 451 D HN 0.090 nan 8.370 nan 0.000 0.460 452 L N 0.539 121.583 121.223 -0.298 0.000 2.012 452 L HA -0.131 4.337 4.340 0.212 0.000 0.210 452 L C 2.113 178.831 176.870 -0.254 0.000 1.073 452 L CA 1.453 56.091 54.840 -0.338 0.000 0.748 452 L CB -0.629 41.146 42.059 -0.474 0.000 0.891 452 L HN 0.043 nan 8.230 nan 0.000 0.431 453 L N -0.760 120.302 121.223 -0.269 0.000 2.042 453 L HA -0.264 4.204 4.340 0.212 0.000 0.210 453 L C 2.606 179.317 176.870 -0.264 0.000 1.076 453 L CA 1.575 56.193 54.840 -0.371 0.000 0.749 453 L CB -0.473 41.228 42.059 -0.597 0.000 0.893 453 L HN 0.278 nan 8.230 nan 0.000 0.432 454 K N -0.580 119.769 120.400 -0.086 0.000 2.063 454 K HA -0.177 4.271 4.320 0.212 0.000 0.208 454 K C 2.038 178.596 176.600 -0.070 0.000 1.048 454 K CA 1.189 57.479 56.287 0.004 0.000 0.928 454 K CB -0.075 32.450 32.500 0.040 0.000 0.713 454 K HN 0.294 nan 8.250 nan 0.000 0.442 455 E N 0.992 121.134 120.200 -0.096 0.000 2.046 455 E HA -0.112 4.366 4.350 0.212 0.000 0.190 455 E C 2.232 178.765 176.600 -0.111 0.000 0.982 455 E CA 0.874 57.221 56.400 -0.089 0.000 0.800 455 E CB -0.219 29.431 29.700 -0.083 0.000 0.756 455 E HN 0.272 nan 8.360 nan 0.000 0.449 456 L N 1.573 122.713 121.223 -0.138 0.000 2.012 456 L HA -0.197 4.270 4.340 0.212 0.000 0.210 456 L C 2.740 179.468 176.870 -0.237 0.000 1.073 456 L CA 1.656 56.431 54.840 -0.109 0.000 0.748 456 L CB -0.688 41.341 42.059 -0.050 0.000 0.891 456 L HN 0.145 nan 8.230 nan 0.000 0.431 457 S N -0.643 114.753 115.700 -0.507 0.000 2.399 457 S HA -0.174 4.423 4.470 0.212 0.000 0.231 457 S C 1.734 176.043 174.600 -0.484 0.000 1.022 457 S CA 1.405 58.983 58.200 -1.038 0.000 0.983 457 S CB -0.553 62.108 63.200 -0.899 0.000 0.803 457 S HN 0.357 nan 8.310 nan 0.000 0.480 458 N N 1.806 120.362 118.700 -0.239 0.000 2.120 458 N HA 0.104 4.972 4.740 0.212 0.000 0.188 458 N C 1.558 177.019 175.510 -0.082 0.000 1.024 458 N CA 1.591 54.567 53.050 -0.123 0.000 0.852 458 N CB -0.495 37.948 38.487 -0.073 0.000 1.003 458 N HN 0.510 nan 8.380 nan 0.000 0.424 459 I N -0.263 120.265 120.570 -0.070 0.000 2.439 459 I HA -0.154 4.143 4.170 0.212 0.000 0.251 459 I C 1.266 177.402 176.117 0.031 0.000 1.139 459 I CA 0.849 62.144 61.300 -0.009 0.000 1.438 459 I CB 0.016 38.021 38.000 0.007 0.000 1.085 459 I HN 0.110 nan 8.210 nan 0.000 0.427 460 L N -0.218 121.031 121.223 0.044 0.000 2.590 460 L HA 0.345 4.812 4.340 0.212 0.000 0.227 460 L C 1.187 178.187 176.870 0.215 0.000 1.099 460 L CA 0.334 55.286 54.840 0.188 0.000 0.872 460 L CB 0.010 42.308 42.059 0.398 0.000 1.088 460 L HN 0.370 nan 8.230 nan 0.000 0.479 461 G N 1.471 110.313 108.800 0.069 0.000 2.248 461 G HA2 -0.275 3.812 3.960 0.212 0.000 0.252 461 G HA3 -0.275 3.812 3.960 0.212 0.000 0.252 461 G C -0.228 174.783 174.900 0.185 0.000 1.085 461 G CA 0.167 45.319 45.100 0.087 0.000 0.845 461 G HN 0.331 nan 8.290 nan 0.000 0.494 462 F N -1.243 118.753 119.950 0.076 0.000 2.629 462 F HA 0.870 5.524 4.527 0.212 0.000 0.316 462 F C -0.010 175.850 175.800 0.100 0.000 1.081 462 F CA -2.085 55.959 58.000 0.074 0.000 0.954 462 F CB 1.083 40.110 39.000 0.044 0.000 1.337 462 F HN 0.309 nan 8.300 nan 0.000 0.474 463 I N 0.444 121.185 120.570 0.285 0.000 3.076 463 I HA 0.861 5.159 4.170 0.212 0.000 0.313 463 I C -1.551 174.772 176.117 0.344 0.000 1.053 463 I CA -1.369 60.011 61.300 0.133 0.000 1.048 463 I CB 2.208 40.175 38.000 -0.055 0.000 1.264 463 I HN 0.868 nan 8.210 nan 0.000 0.498 464 Y N -0.744 119.658 120.300 0.170 0.000 2.609 464 Y HA 0.651 5.331 4.550 0.215 0.000 0.336 464 Y C -1.757 174.188 175.900 0.076 0.000 1.129 464 Y CA -1.342 56.843 58.100 0.142 0.000 1.040 464 Y CB 0.929 39.521 38.460 0.221 0.000 1.310 464 Y HN 0.507 nan 8.280 nan 0.000 0.460 465 D N 1.484 122.004 120.400 0.200 0.000 2.425 465 D HA 0.425 5.192 4.640 0.212 0.000 0.240 465 D C -1.242 175.161 176.300 0.171 0.000 1.080 465 D CA -0.328 53.752 54.000 0.133 0.000 0.836 465 D CB 2.190 43.035 40.800 0.075 0.000 1.125 465 D HN 0.545 nan 8.370 nan 0.000 0.525 466 V N 5.338 125.372 119.914 0.201 0.000 2.455 466 V HA 0.265 4.512 4.120 0.212 0.000 0.273 466 V C 0.287 176.416 176.094 0.059 0.000 1.045 466 V CA -0.182 62.179 62.300 0.103 0.000 0.976 466 V CB 0.827 32.703 31.823 0.088 0.000 0.993 466 V HN 0.304 nan 8.190 nan 0.000 0.475 467 K N 5.787 126.168 120.400 -0.030 0.000 2.502 467 K HA 0.505 4.953 4.320 0.212 0.000 0.254 467 K C -0.742 175.804 176.600 -0.091 0.000 0.947 467 K CA -0.598 55.682 56.287 -0.012 0.000 0.834 467 K CB 2.329 34.831 32.500 0.005 0.000 1.112 467 K HN 0.496 nan 8.250 nan 0.000 0.427 468 L N 1.991 123.167 121.223 -0.078 0.000 2.490 468 L HA 0.076 4.543 4.340 0.212 0.000 0.274 468 L C 0.867 177.691 176.870 -0.078 0.000 1.201 468 L CA -0.413 54.355 54.840 -0.119 0.000 0.869 468 L CB 0.584 42.616 42.059 -0.046 0.000 1.123 468 L HN 0.262 nan 8.230 nan 0.000 0.484 469 V N 7.180 127.025 119.914 -0.116 0.000 2.493 469 V HA 0.009 4.256 4.120 0.212 0.000 0.292 469 V C -1.132 174.934 176.094 -0.046 0.000 1.016 469 V CA -0.868 61.380 62.300 -0.087 0.000 1.097 469 V CB 1.115 32.865 31.823 -0.122 0.000 0.947 469 V HN 0.665 nan 8.190 nan 0.000 0.479 470 P HA -0.163 nan 4.420 nan 0.000 0.216 470 P C 0.958 178.261 177.300 0.005 0.000 1.153 470 P CA 1.738 64.839 63.100 0.002 0.000 0.858 470 P CB 0.050 31.756 31.700 0.010 0.000 0.789 471 D N -1.956 118.445 120.400 0.002 0.000 2.349 471 D HA 0.069 4.836 4.640 0.212 0.000 0.224 471 D C 1.300 177.605 176.300 0.008 0.000 1.029 471 D CA 0.652 54.660 54.000 0.013 0.000 0.879 471 D CB -1.158 39.657 40.800 0.025 0.000 0.906 471 D HN 0.210 nan 8.370 nan 0.000 0.528 472 G N 0.186 108.974 108.800 -0.020 0.000 2.179 472 G HA2 -0.332 3.755 3.960 0.212 0.000 0.257 472 G HA3 -0.332 3.755 3.960 0.212 0.000 0.257 472 G C -0.002 174.875 174.900 -0.039 0.000 1.010 472 G CA 0.533 45.611 45.100 -0.037 0.000 0.736 472 G HN 0.517 nan 8.290 nan 0.000 0.513 473 K N -1.665 118.715 120.400 -0.035 0.000 2.267 473 K HA 0.617 5.065 4.320 0.212 0.000 0.246 473 K C 0.603 177.185 176.600 -0.029 0.000 0.954 473 K CA -1.089 55.218 56.287 0.033 0.000 0.824 473 K CB 1.275 33.831 32.500 0.094 0.000 1.167 473 K HN 0.019 nan 8.250 nan 0.000 0.431 474 Y N 0.608 120.936 120.300 0.047 0.000 2.176 474 Y HA 0.080 4.756 4.550 0.211 0.000 0.291 474 Y C 1.133 177.091 175.900 0.096 0.000 1.122 474 Y CA 1.103 59.231 58.100 0.047 0.000 1.128 474 Y CB 0.520 39.009 38.460 0.048 0.000 1.005 474 Y HN 0.784 nan 8.280 nan 0.000 0.509 475 G N -0.711 108.284 108.800 0.325 0.000 2.350 475 G HA2 0.463 4.551 3.960 0.212 0.000 0.274 475 G HA3 0.463 4.551 3.960 0.212 0.000 0.274 475 G C -1.772 173.391 174.900 0.438 0.000 1.621 475 G CA -0.517 44.798 45.100 0.359 0.000 0.935 475 G HN 0.439 nan 8.290 nan 0.000 0.694 476 A N 1.792 124.787 122.820 0.290 0.000 2.566 476 A HA 0.925 5.372 4.320 0.212 0.000 0.292 476 A C -0.397 176.911 177.584 -0.459 0.000 1.112 476 A CA -0.520 51.496 52.037 -0.034 0.000 0.707 476 A CB 2.084 21.076 19.000 -0.014 0.000 1.302 476 A HN 1.118 nan 8.150 nan 0.000 0.409 477 Q N 0.911 120.120 119.800 -0.985 0.000 2.271 477 Q HA 0.406 4.873 4.340 0.212 0.000 0.258 477 Q C -0.250 175.464 176.000 -0.477 0.000 0.936 477 Q CA -0.759 54.390 55.803 -1.089 0.000 0.909 477 Q CB 0.936 28.699 28.738 -1.624 0.000 1.253 477 Q HN 0.898 nan 8.270 nan 0.000 0.440 478 N N 2.371 120.886 118.700 -0.308 0.000 2.366 478 N HA 0.025 4.892 4.740 0.212 0.000 0.277 478 N C -0.029 175.402 175.510 -0.133 0.000 1.275 478 N CA -0.130 52.827 53.050 -0.154 0.000 0.964 478 N CB 0.293 38.731 38.487 -0.082 0.000 1.167 478 N HN 0.481 nan 8.380 nan 0.000 0.568 479 D N -1.291 119.070 120.400 -0.066 0.000 2.182 479 D HA -0.102 4.665 4.640 0.212 0.000 0.201 479 D C 1.483 177.758 176.300 -0.042 0.000 0.986 479 D CA 2.275 56.249 54.000 -0.043 0.000 0.847 479 D CB -0.479 40.313 40.800 -0.013 0.000 0.942 479 D HN 0.783 nan 8.370 nan 0.000 0.467 480 K N 0.149 120.524 120.400 -0.042 0.000 2.525 480 K HA 0.311 4.758 4.320 0.212 0.000 0.192 480 K C 1.538 178.119 176.600 -0.033 0.000 1.029 480 K CA 0.883 57.154 56.287 -0.026 0.000 1.029 480 K CB -0.733 31.759 32.500 -0.013 0.000 0.814 480 K HN 0.288 nan 8.250 nan 0.000 0.503 481 G N 0.578 109.329 108.800 -0.081 0.000 2.143 481 G HA2 -0.242 3.846 3.960 0.212 0.000 0.249 481 G HA3 -0.242 3.846 3.960 0.212 0.000 0.249 481 G C -0.212 174.632 174.900 -0.093 0.000 0.981 481 G CA 0.258 45.300 45.100 -0.096 0.000 0.665 481 G HN 0.660 nan 8.290 nan 0.000 0.528 482 E N -0.594 119.546 120.200 -0.100 0.000 2.229 482 E HA 0.446 4.923 4.350 0.212 0.000 0.283 482 E C -0.005 176.537 176.600 -0.097 0.000 1.030 482 E CA -0.706 55.686 56.400 -0.014 0.000 0.836 482 E CB 0.713 30.418 29.700 0.008 0.000 1.068 482 E HN 0.397 nan 8.360 nan 0.000 0.401 483 W N 2.573 123.881 121.300 0.012 0.000 2.332 483 W HA 0.198 4.969 4.660 0.185 0.000 0.351 483 W C 0.627 177.155 176.519 0.015 0.000 1.195 483 W CA -0.190 57.163 57.345 0.014 0.000 1.334 483 W CB 0.660 30.122 29.460 0.004 0.000 1.206 483 W HN 0.562 nan 8.180 nan 0.000 0.637 484 N N -0.160 118.719 118.700 0.298 0.000 3.167 484 N HA 0.758 5.625 4.740 0.212 0.000 0.323 484 N C 0.317 175.934 175.510 0.178 0.000 1.478 484 N CA -0.117 53.041 53.050 0.180 0.000 0.753 484 N CB 0.093 38.648 38.487 0.113 0.000 1.721 484 N HN 0.752 nan 8.380 nan 0.000 0.618 485 G N -0.377 108.484 108.800 0.102 0.000 2.601 485 G HA2 -0.316 3.771 3.960 0.212 0.000 0.261 485 G HA3 -0.316 3.771 3.960 0.212 0.000 0.261 485 G C 0.663 175.572 174.900 0.015 0.000 1.289 485 G CA 0.592 45.727 45.100 0.059 0.000 0.920 485 G HN 0.681 nan 8.290 nan 0.000 0.571 486 M N -0.478 119.105 119.600 -0.029 0.000 2.213 486 M HA -0.094 4.514 4.480 0.212 0.000 0.263 486 M C 2.762 179.011 176.300 -0.085 0.000 1.062 486 M CA 1.881 57.135 55.300 -0.077 0.000 1.105 486 M CB -0.489 32.042 32.600 -0.115 0.000 1.385 486 M HN 0.372 nan 8.290 nan 0.000 0.417 487 V N 0.667 120.550 119.914 -0.052 0.000 2.295 487 V HA -0.299 3.948 4.120 0.212 0.000 0.246 487 V C 2.345 178.336 176.094 -0.171 0.000 1.049 487 V CA 1.996 64.188 62.300 -0.180 0.000 1.024 487 V CB -0.802 30.879 31.823 -0.237 0.000 0.648 487 V HN 0.493 nan 8.190 nan 0.000 0.447 488 K N -0.148 120.246 120.400 -0.010 0.000 2.097 488 K HA -0.223 4.224 4.320 0.212 0.000 0.206 488 K C 2.137 178.718 176.600 -0.031 0.000 1.049 488 K CA 1.543 57.843 56.287 0.023 0.000 0.933 488 K CB -0.101 32.465 32.500 0.109 0.000 0.717 488 K HN 0.400 nan 8.250 nan 0.000 0.442 489 E N 0.943 121.113 120.200 -0.049 0.000 2.118 489 E HA -0.193 4.284 4.350 0.212 0.000 0.195 489 E C 2.103 178.638 176.600 -0.110 0.000 0.992 489 E CA 1.059 57.420 56.400 -0.064 0.000 0.804 489 E CB -0.177 29.478 29.700 -0.074 0.000 0.741 489 E HN 0.408 nan 8.360 nan 0.000 0.458 490 L N 0.198 121.320 121.223 -0.168 0.000 2.044 490 L HA -0.088 4.380 4.340 0.212 0.000 0.205 490 L C 2.594 179.311 176.870 -0.255 0.000 1.075 490 L CA 0.710 55.401 54.840 -0.248 0.000 0.747 490 L CB -0.412 41.469 42.059 -0.297 0.000 0.903 490 L HN 0.057 nan 8.230 nan 0.000 0.435 491 I N 0.241 120.692 120.570 -0.198 0.000 2.194 491 I HA -0.311 3.987 4.170 0.212 0.000 0.246 491 I C 1.344 177.481 176.117 0.033 0.000 1.093 491 I CA 1.328 62.557 61.300 -0.118 0.000 1.355 491 I CB -0.327 37.594 38.000 -0.131 0.000 1.046 491 I HN 0.273 nan 8.210 nan 0.000 0.413 492 D N -0.580 119.834 120.400 0.025 0.000 2.328 492 D HA -0.007 4.760 4.640 0.212 0.000 0.226 492 D C 0.298 176.691 176.300 0.155 0.000 1.066 492 D CA 0.297 54.348 54.000 0.085 0.000 0.861 492 D CB -0.283 40.543 40.800 0.044 0.000 0.912 492 D HN 0.311 nan 8.370 nan 0.000 0.521 493 H N -0.099 118.940 119.070 -0.052 0.000 2.713 493 H HA -0.163 4.521 4.556 0.214 0.000 0.311 493 H C 0.908 176.213 175.328 -0.039 0.000 1.175 493 H CA 0.225 56.245 56.048 -0.047 0.000 1.143 493 H CB -0.353 29.387 29.762 -0.036 0.000 1.434 493 H HN 0.176 nan 8.280 nan 0.000 0.418 494 R N -0.366 120.143 120.500 0.015 0.000 2.210 494 R HA 0.344 4.812 4.340 0.212 0.000 0.203 494 R C 1.104 177.385 176.300 -0.032 0.000 1.010 494 R CA 0.960 57.060 56.100 -0.001 0.000 1.008 494 R CB 0.699 30.994 30.300 -0.008 0.000 0.923 494 R HN 0.338 nan 8.270 nan 0.000 0.469 495 A N 0.271 123.046 122.820 -0.075 0.000 2.454 495 A HA 0.438 4.885 4.320 0.212 0.000 0.302 495 A C -0.180 177.316 177.584 -0.146 0.000 1.079 495 A CA -0.720 51.256 52.037 -0.102 0.000 0.731 495 A CB 1.587 20.518 19.000 -0.114 0.000 1.299 495 A HN -0.071 nan 8.150 nan 0.000 0.413 496 D N -0.138 120.167 120.400 -0.158 0.000 2.183 496 D HA 0.101 4.869 4.640 0.212 0.000 0.205 496 D C 0.061 176.223 176.300 -0.229 0.000 0.962 496 D CA 1.321 55.200 54.000 -0.202 0.000 0.849 496 D CB 0.198 40.825 40.800 -0.288 0.000 0.978 496 D HN 0.279 nan 8.370 nan 0.000 0.488 497 L N -0.339 120.752 121.223 -0.222 0.000 2.465 497 L HA 0.553 5.020 4.340 0.212 0.000 0.257 497 L C -0.740 176.031 176.870 -0.164 0.000 0.988 497 L CA -1.040 53.683 54.840 -0.196 0.000 0.827 497 L CB 1.594 43.523 42.059 -0.216 0.000 1.397 497 L HN -0.269 nan 8.230 nan 0.000 0.410 498 A N 1.848 124.584 122.820 -0.140 0.000 2.273 498 A HA 0.735 5.183 4.320 0.212 0.000 0.315 498 A C -0.673 176.870 177.584 -0.068 0.000 1.256 498 A CA -0.465 51.502 52.037 -0.118 0.000 0.851 498 A CB 1.008 19.936 19.000 -0.119 0.000 1.172 498 A HN 0.378 nan 8.150 nan 0.000 0.508 499 V N 2.189 122.045 119.914 -0.097 0.000 2.326 499 V HA 0.769 5.017 4.120 0.212 0.000 0.281 499 V C 0.291 176.331 176.094 -0.090 0.000 1.015 499 V CA 0.441 62.693 62.300 -0.079 0.000 0.823 499 V CB 0.344 32.075 31.823 -0.153 0.000 1.009 499 V HN 1.430 nan 8.190 nan 0.000 0.436 500 A N 6.415 129.224 122.820 -0.019 0.000 2.540 500 A HA 0.845 5.293 4.320 0.212 0.000 0.291 500 A C -3.087 174.411 177.584 -0.143 0.000 1.083 500 A CA -1.037 50.941 52.037 -0.100 0.000 0.650 500 A CB 1.589 20.502 19.000 -0.144 0.000 1.292 500 A HN 0.431 nan 8.150 nan 0.000 0.435 501 P HA 0.301 nan 4.420 nan 0.000 0.241 501 P C -0.894 175.899 177.300 -0.844 0.000 1.760 501 P CA 0.258 62.564 63.100 -1.324 0.000 1.081 501 P CB -0.322 30.266 31.700 -1.853 0.000 1.975 502 L N 2.919 123.944 121.223 -0.330 0.000 2.262 502 L HA 0.357 4.824 4.340 0.212 0.000 0.288 502 L C -0.000 176.957 176.870 0.145 0.000 1.035 502 L CA 0.006 54.888 54.840 0.070 0.000 0.820 502 L CB 1.008 43.198 42.059 0.218 0.000 1.204 502 L HN -0.015 nan 8.230 nan 0.000 0.424 503 T N 6.357 120.999 114.554 0.147 0.000 2.851 503 T HA 0.359 4.836 4.350 0.212 0.000 0.298 503 T C 0.490 175.071 174.700 -0.198 0.000 0.977 503 T CA 0.064 62.203 62.100 0.065 0.000 1.126 503 T CB 0.090 68.989 68.868 0.051 0.000 0.916 503 T HN 0.402 nan 8.240 nan 0.000 0.529 504 I N 4.615 124.866 120.570 -0.531 0.000 2.421 504 I HA 0.215 4.513 4.170 0.212 0.000 0.291 504 I C 1.066 176.925 176.117 -0.430 0.000 1.089 504 I CA -0.119 60.553 61.300 -1.047 0.000 1.354 504 I CB 0.094 37.563 38.000 -0.885 0.000 1.413 504 I HN 0.689 nan 8.210 nan 0.000 0.513 505 T N 1.877 116.302 114.554 -0.215 0.000 2.906 505 T HA 0.248 4.726 4.350 0.212 0.000 0.295 505 T C 0.653 175.432 174.700 0.132 0.000 1.061 505 T CA -0.694 61.422 62.100 0.025 0.000 1.000 505 T CB 1.416 70.352 68.868 0.115 0.000 1.103 505 T HN 0.504 nan 8.240 nan 0.000 0.486 506 Y N 3.051 123.374 120.300 0.037 0.000 2.081 506 Y HA -0.196 4.360 4.550 0.010 0.000 0.280 506 Y C 2.302 178.268 175.900 0.110 0.000 1.163 506 Y CA 2.760 60.895 58.100 0.058 0.000 1.135 506 Y CB -0.799 37.679 38.460 0.031 0.000 0.970 506 Y HN 0.532 nan 8.280 nan 0.000 0.498 507 V N -0.746 119.234 119.914 0.109 0.000 2.407 507 V HA -0.224 4.023 4.120 0.212 0.000 0.248 507 V C 2.221 178.403 176.094 0.145 0.000 1.055 507 V CA 2.142 64.494 62.300 0.088 0.000 1.049 507 V CB -0.849 31.145 31.823 0.285 0.000 0.662 507 V HN 0.368 nan 8.190 nan 0.000 0.455 508 R N 0.261 120.863 120.500 0.169 0.000 2.093 508 R HA -0.034 4.434 4.340 0.212 0.000 0.224 508 R C 2.386 178.679 176.300 -0.013 0.000 1.101 508 R CA 1.332 57.440 56.100 0.013 0.000 0.979 508 R CB -0.320 30.114 30.300 0.224 0.000 0.877 508 R HN 0.586 nan 8.270 nan 0.000 0.441 509 E N 1.371 121.653 120.200 0.138 0.000 2.265 509 E HA -0.141 4.337 4.350 0.212 0.000 0.196 509 E C 1.225 177.792 176.600 -0.055 0.000 0.996 509 E CA 1.298 57.769 56.400 0.118 0.000 0.832 509 E CB 0.124 29.921 29.700 0.161 0.000 0.756 509 E HN 0.128 nan 8.360 nan 0.000 0.491 510 K N -0.552 119.765 120.400 -0.139 0.000 2.283 510 K HA -0.055 4.393 4.320 0.212 0.000 0.202 510 K C 1.683 178.207 176.600 -0.126 0.000 1.048 510 K CA 1.296 57.495 56.287 -0.148 0.000 0.948 510 K CB 0.305 32.683 32.500 -0.202 0.000 0.742 510 K HN 0.245 nan 8.250 nan 0.000 0.458 511 V N -1.941 117.856 119.914 -0.195 0.000 3.612 511 V HA 0.268 4.516 4.120 0.212 0.000 0.268 511 V C 0.611 176.517 176.094 -0.313 0.000 1.365 511 V CA -0.409 61.737 62.300 -0.257 0.000 1.044 511 V CB -0.334 31.256 31.823 -0.390 0.000 0.820 511 V HN 0.146 nan 8.190 nan 0.000 0.444 512 I N -2.842 117.519 120.570 -0.348 0.000 3.145 512 I HA 0.757 5.054 4.170 0.212 0.000 0.313 512 I C -1.597 174.333 176.117 -0.311 0.000 1.122 512 I CA -0.798 60.273 61.300 -0.382 0.000 0.987 512 I CB 2.242 39.905 38.000 -0.562 0.000 1.236 512 I HN -0.232 nan 8.210 nan 0.000 0.453 513 D N 2.604 122.834 120.400 -0.282 0.000 2.392 513 D HA 0.446 5.213 4.640 0.212 0.000 0.228 513 D C -1.033 175.161 176.300 -0.177 0.000 1.074 513 D CA 0.162 54.069 54.000 -0.155 0.000 0.838 513 D CB 1.177 41.926 40.800 -0.084 0.000 1.067 513 D HN 0.258 nan 8.370 nan 0.000 0.511 514 F N 1.087 121.015 119.950 -0.037 0.000 2.375 514 F HA 0.173 4.826 4.527 0.210 0.000 0.333 514 F C 1.653 177.463 175.800 0.016 0.000 1.104 514 F CA -0.636 57.358 58.000 -0.010 0.000 1.149 514 F CB 0.899 39.894 39.000 -0.009 0.000 1.190 514 F HN 0.126 nan 8.300 nan 0.000 0.533 515 S N 2.300 118.164 115.700 0.273 0.000 2.596 515 S HA 0.244 4.841 4.470 0.212 0.000 0.260 515 S C -0.043 174.662 174.600 0.175 0.000 1.336 515 S CA -0.948 57.371 58.200 0.199 0.000 0.993 515 S CB 0.418 63.743 63.200 0.208 0.000 0.923 515 S HN 0.575 nan 8.310 nan 0.000 0.567 516 K N 1.569 122.046 120.400 0.128 0.000 2.336 516 K HA 0.205 4.652 4.320 0.212 0.000 0.262 516 K C -2.251 174.405 176.600 0.093 0.000 0.992 516 K CA -1.271 55.067 56.287 0.085 0.000 0.927 516 K CB -0.150 32.393 32.500 0.072 0.000 0.956 516 K HN 0.536 nan 8.250 nan 0.000 0.495 517 P HA -0.029 nan 4.420 nan 0.000 0.271 517 P C -0.335 177.001 177.300 0.060 0.000 1.216 517 P CA 0.125 63.187 63.100 -0.063 0.000 0.776 517 P CB 0.244 31.857 31.700 -0.144 0.000 0.881 518 F N 0.219 120.234 119.950 0.108 0.000 2.678 518 F HA 0.558 5.220 4.527 0.225 0.000 0.305 518 F C 0.429 176.316 175.800 0.145 0.000 1.090 518 F CA -0.465 57.625 58.000 0.150 0.000 1.272 518 F CB 0.301 39.434 39.000 0.221 0.000 1.060 518 F HN 0.112 nan 8.300 nan 0.000 0.576 519 M N 1.183 120.697 119.600 -0.142 0.000 2.562 519 M HA 0.409 5.016 4.480 0.212 0.000 0.281 519 M C -1.526 174.571 176.300 -0.338 0.000 1.195 519 M CA -0.375 54.840 55.300 -0.142 0.000 0.888 519 M CB 2.296 34.863 32.600 -0.055 0.000 1.731 519 M HN 0.152 nan 8.290 nan 0.000 0.493 520 T N 2.479 116.858 114.554 -0.291 0.000 2.924 520 T HA 0.924 5.402 4.350 0.212 0.000 0.291 520 T C -0.848 173.640 174.700 -0.352 0.000 1.045 520 T CA -0.747 61.153 62.100 -0.334 0.000 1.015 520 T CB 1.751 70.491 68.868 -0.213 0.000 1.103 520 T HN 0.802 nan 8.240 nan 0.000 0.496 521 L N -1.929 119.075 121.223 -0.365 0.000 3.041 521 L HA 0.979 5.447 4.340 0.212 0.000 0.278 521 L C -0.645 176.070 176.870 -0.259 0.000 1.051 521 L CA -0.911 53.745 54.840 -0.308 0.000 0.957 521 L CB 1.048 42.869 42.059 -0.396 0.000 1.538 521 L HN 1.186 nan 8.230 nan 0.000 0.393 522 G N -0.030 108.646 108.800 -0.206 0.000 2.704 522 G HA2 0.641 4.728 3.960 0.212 0.000 0.293 522 G HA3 0.641 4.728 3.960 0.212 0.000 0.293 522 G C -1.216 173.564 174.900 -0.200 0.000 1.421 522 G CA -0.804 44.168 45.100 -0.212 0.000 0.870 522 G HN 0.610 nan 8.290 nan 0.000 0.492 523 I N 1.315 121.716 120.570 -0.282 0.000 2.648 523 I HA 0.358 4.655 4.170 0.212 0.000 0.284 523 I C 0.871 176.875 176.117 -0.187 0.000 1.153 523 I CA 0.606 61.749 61.300 -0.261 0.000 1.426 523 I CB 1.355 39.076 38.000 -0.465 0.000 1.381 523 I HN 0.451 nan 8.210 nan 0.000 0.571 524 S N 5.797 121.440 115.700 -0.096 0.000 2.880 524 S HA 0.687 5.285 4.470 0.212 0.000 0.308 524 S C -0.933 173.655 174.600 -0.020 0.000 1.195 524 S CA -0.676 57.490 58.200 -0.056 0.000 0.866 524 S CB 1.123 64.303 63.200 -0.034 0.000 1.254 524 S HN 0.385 nan 8.310 nan 0.000 0.571 525 I N 2.149 122.715 120.570 -0.007 0.000 2.433 525 I HA 0.496 4.793 4.170 0.212 0.000 0.292 525 I C -1.128 175.012 176.117 0.039 0.000 1.001 525 I CA -0.699 60.599 61.300 -0.003 0.000 1.119 525 I CB 1.799 39.777 38.000 -0.037 0.000 1.289 525 I HN 0.416 nan 8.210 nan 0.000 0.438 526 L N 7.771 129.033 121.223 0.065 0.000 2.296 526 L HA 0.560 5.027 4.340 0.212 0.000 0.286 526 L C -1.330 175.655 176.870 0.191 0.000 1.023 526 L CA 0.049 54.954 54.840 0.109 0.000 0.812 526 L CB 0.880 43.006 42.059 0.111 0.000 1.223 526 L HN 0.492 nan 8.230 nan 0.000 0.421 527 Y N 3.736 124.044 120.300 0.013 0.000 2.829 527 Y HA 0.586 5.263 4.550 0.212 0.000 0.322 527 Y C -0.300 175.617 175.900 0.029 0.000 1.357 527 Y CA -1.263 56.848 58.100 0.017 0.000 1.081 527 Y CB 1.388 39.846 38.460 -0.005 0.000 1.339 527 Y HN 0.585 nan 8.280 nan 0.000 0.469 528 R N 1.558 121.518 120.500 -0.901 0.000 2.652 528 R HA 0.363 4.831 4.340 0.212 0.000 0.271 528 R C -0.562 175.583 176.300 -0.258 0.000 1.129 528 R CA -0.736 55.033 56.100 -0.552 0.000 1.200 528 R CB 0.568 30.478 30.300 -0.649 0.000 1.146 528 R HN 0.542 nan 8.270 nan 0.000 0.581 653 I N 1.761 122.331 120.570 -0.001 0.000 2.587 653 I HA 0.062 4.359 4.170 0.212 0.000 0.284 653 I C 0.933 177.042 176.117 -0.014 0.000 1.134 653 I CA 0.649 61.930 61.300 -0.031 0.000 1.410 653 I CB 0.696 38.648 38.000 -0.081 0.000 1.392 653 I HN -0.040 nan 8.210 nan 0.000 0.545 654 D N 3.262 123.649 120.400 -0.021 0.000 2.520 654 D HA 0.110 4.878 4.640 0.212 0.000 0.223 654 D C -0.104 176.188 176.300 -0.013 0.000 1.186 654 D CA 0.151 54.146 54.000 -0.009 0.000 0.821 654 D CB 0.656 41.453 40.800 -0.004 0.000 1.072 654 D HN 0.604 nan 8.370 nan 0.000 0.518 655 S N -1.936 113.747 115.700 -0.028 0.000 2.611 655 S HA 0.601 5.198 4.470 0.212 0.000 0.268 655 S C 0.945 175.520 174.600 -0.041 0.000 1.156 655 S CA -0.290 57.898 58.200 -0.020 0.000 0.817 655 S CB 0.828 64.024 63.200 -0.007 0.000 1.122 655 S HN -0.077 nan 8.310 nan 0.000 0.466 656 A N 0.929 123.750 122.820 0.002 0.000 1.908 656 A HA -0.060 4.388 4.320 0.212 0.000 0.218 656 A C 1.617 179.186 177.584 -0.024 0.000 1.181 656 A CA 2.235 54.279 52.037 0.012 0.000 0.627 656 A CB -1.352 17.788 19.000 0.235 0.000 0.818 656 A HN 0.838 nan 8.150 nan 0.000 0.445 657 D N 0.318 120.715 120.400 -0.005 0.000 2.116 657 D HA -0.142 4.626 4.640 0.212 0.000 0.193 657 D C 1.435 177.697 176.300 -0.065 0.000 0.998 657 D CA 1.569 55.546 54.000 -0.038 0.000 0.836 657 D CB -0.390 40.389 40.800 -0.034 0.000 0.951 657 D HN 0.403 nan 8.370 nan 0.000 0.449 658 D N -0.145 120.214 120.400 -0.067 0.000 2.097 658 D HA -0.120 4.648 4.640 0.212 0.000 0.195 658 D C 2.137 178.361 176.300 -0.126 0.000 0.989 658 D CA 0.316 54.269 54.000 -0.078 0.000 0.827 658 D CB -0.409 40.352 40.800 -0.065 0.000 0.966 658 D HN 0.124 nan 8.370 nan 0.000 0.456 659 L N 0.865 121.975 121.223 -0.188 0.000 2.046 659 L HA -0.081 4.386 4.340 0.212 0.000 0.208 659 L C 2.073 178.725 176.870 -0.363 0.000 1.077 659 L CA 1.765 56.416 54.840 -0.315 0.000 0.747 659 L CB -0.700 41.091 42.059 -0.446 0.000 0.896 659 L HN -0.017 nan 8.230 nan 0.000 0.432 660 A N -1.065 121.570 122.820 -0.309 0.000 1.969 660 A HA -0.201 4.246 4.320 0.212 0.000 0.218 660 A C 2.443 179.972 177.584 -0.092 0.000 1.169 660 A CA 1.708 53.623 52.037 -0.203 0.000 0.635 660 A CB -0.498 18.448 19.000 -0.090 0.000 0.810 660 A HN 0.490 nan 8.150 nan 0.000 0.445 661 K N -0.077 120.272 120.400 -0.084 0.000 2.076 661 K HA -0.092 4.355 4.320 0.212 0.000 0.204 661 K C 0.937 177.511 176.600 -0.043 0.000 1.051 661 K CA 0.885 57.145 56.287 -0.047 0.000 0.949 661 K CB -0.135 32.340 32.500 -0.041 0.000 0.726 661 K HN 0.712 nan 8.250 nan 0.000 0.443 662 Q N 0.013 119.775 119.800 -0.063 0.000 2.443 662 Q HA 0.037 4.504 4.340 0.212 0.000 0.232 662 Q C 0.129 176.104 176.000 -0.042 0.000 1.026 662 Q CA 0.474 56.248 55.803 -0.049 0.000 0.924 662 Q CB 0.828 29.529 28.738 -0.061 0.000 1.256 662 Q HN 0.116 nan 8.270 nan 0.000 0.519 663 T N -3.502 111.043 114.554 -0.015 0.000 3.231 663 T HA 0.364 4.841 4.350 0.212 0.000 0.292 663 T C 0.456 175.171 174.700 0.026 0.000 1.001 663 T CA -0.500 61.607 62.100 0.013 0.000 0.920 663 T CB 0.099 68.987 68.868 0.033 0.000 1.140 663 T HN 0.557 nan 8.240 nan 0.000 0.525 664 K N 1.226 121.630 120.400 0.007 0.000 2.168 664 K HA 0.372 4.819 4.320 0.212 0.000 0.201 664 K C 0.901 177.519 176.600 0.030 0.000 1.049 664 K CA 0.540 56.840 56.287 0.022 0.000 0.974 664 K CB 0.221 32.730 32.500 0.015 0.000 0.792 664 K HN 0.609 nan 8.250 nan 0.000 0.463 665 I N -0.659 119.904 120.570 -0.011 0.000 2.493 665 I HA 0.331 4.628 4.170 0.212 0.000 0.298 665 I C -0.677 175.450 176.117 0.017 0.000 0.998 665 I CA -0.861 60.433 61.300 -0.010 0.000 1.137 665 I CB 1.971 39.873 38.000 -0.163 0.000 1.310 665 I HN -0.061 nan 8.210 nan 0.000 0.445 666 E N 3.830 124.096 120.200 0.111 0.000 2.342 666 E HA 0.462 4.939 4.350 0.212 0.000 0.257 666 E C -1.557 175.055 176.600 0.021 0.000 1.150 666 E CA -0.349 56.150 56.400 0.165 0.000 0.926 666 E CB 1.216 31.111 29.700 0.326 0.000 1.074 666 E HN 0.665 nan 8.360 nan 0.000 0.449 667 Y N -2.533 117.769 120.300 0.005 0.000 2.656 667 Y HA 0.730 5.406 4.550 0.211 0.000 0.334 667 Y C -0.202 175.629 175.900 -0.115 0.000 1.179 667 Y CA -0.741 57.106 58.100 -0.422 0.000 1.050 667 Y CB 1.154 39.364 38.460 -0.417 0.000 1.308 667 Y HN 0.639 nan 8.280 nan 0.000 0.456 668 G N -0.021 108.763 108.800 -0.027 0.000 2.393 668 G HA2 0.748 4.835 3.960 0.212 0.000 0.264 668 G HA3 0.748 4.835 3.960 0.212 0.000 0.264 668 G C -1.930 173.066 174.900 0.161 0.000 1.221 668 G CA -0.198 45.006 45.100 0.173 0.000 0.912 668 G HN 1.629 nan 8.290 nan 0.000 0.483 669 A N -1.553 121.412 122.820 0.241 0.000 2.602 669 A HA 0.769 5.216 4.320 0.212 0.000 0.290 669 A C -0.812 176.906 177.584 0.223 0.000 1.114 669 A CA -0.307 51.861 52.037 0.217 0.000 0.683 669 A CB 1.060 20.196 19.000 0.226 0.000 1.281 669 A HN 1.662 nan 8.150 nan 0.000 0.416 670 V N 1.819 121.843 119.914 0.183 0.000 2.585 670 V HA 0.142 4.390 4.120 0.212 0.000 0.296 670 V C 1.154 177.351 176.094 0.173 0.000 1.035 670 V CA 0.148 62.547 62.300 0.165 0.000 1.084 670 V CB 0.530 32.435 31.823 0.137 0.000 0.953 670 V HN 0.839 nan 8.190 nan 0.000 0.483 671 R N 4.289 124.888 120.500 0.164 0.000 2.522 671 R HA 0.036 4.503 4.340 0.212 0.000 0.284 671 R C 0.099 176.498 176.300 0.165 0.000 1.032 671 R CA 0.181 56.379 56.100 0.164 0.000 1.049 671 R CB -0.077 30.301 30.300 0.130 0.000 0.956 671 R HN 0.892 nan 8.270 nan 0.000 0.422 672 D N 1.312 121.811 120.400 0.164 0.000 3.017 672 D HA -0.133 4.635 4.640 0.212 0.000 0.220 672 D C -0.122 176.291 176.300 0.188 0.000 1.141 672 D CA 1.564 55.656 54.000 0.153 0.000 0.848 672 D CB -1.226 39.657 40.800 0.138 0.000 1.102 672 D HN 0.771 nan 8.370 nan 0.000 0.427 673 G N -0.802 108.094 108.800 0.160 0.000 2.820 673 G HA2 0.496 4.584 3.960 0.212 0.000 0.291 673 G HA3 0.496 4.584 3.960 0.212 0.000 0.291 673 G C 1.069 176.026 174.900 0.095 0.000 1.323 673 G CA 0.181 45.348 45.100 0.111 0.000 1.055 673 G HN 0.136 nan 8.290 nan 0.000 0.520 674 S N -1.403 114.328 115.700 0.051 0.000 2.423 674 S HA -0.100 4.497 4.470 0.212 0.000 0.231 674 S C 1.994 176.644 174.600 0.083 0.000 1.014 674 S CA 1.936 60.181 58.200 0.074 0.000 0.965 674 S CB -0.409 62.821 63.200 0.050 0.000 0.785 674 S HN 0.432 nan 8.310 nan 0.000 0.495 675 T N 2.482 117.080 114.554 0.074 0.000 2.737 675 T HA 0.049 4.527 4.350 0.212 0.000 0.265 675 T C 1.722 176.616 174.700 0.324 0.000 1.038 675 T CA 1.416 63.605 62.100 0.149 0.000 1.144 675 T CB -0.400 68.543 68.868 0.125 0.000 0.866 675 T HN 0.420 nan 8.240 nan 0.000 0.434 676 M N 1.034 120.788 119.600 0.257 0.000 2.080 676 M HA -0.170 4.437 4.480 0.212 0.000 0.260 676 M C 2.133 178.470 176.300 0.062 0.000 1.068 676 M CA 1.687 57.151 55.300 0.274 0.000 1.109 676 M CB -0.554 32.190 32.600 0.240 0.000 1.342 676 M HN 0.188 nan 8.290 nan 0.000 0.405 677 T N 0.486 115.052 114.554 0.021 0.000 2.788 677 T HA -0.165 4.313 4.350 0.212 0.000 0.268 677 T C 1.304 175.936 174.700 -0.113 0.000 1.044 677 T CA 1.528 63.569 62.100 -0.098 0.000 1.139 677 T CB -0.578 68.286 68.868 -0.006 0.000 0.867 677 T HN 0.523 nan 8.240 nan 0.000 0.454 678 F N 1.248 121.100 119.950 -0.163 0.000 2.091 678 F HA -0.146 4.496 4.527 0.191 0.000 0.299 678 F C 1.660 177.226 175.800 -0.390 0.000 1.103 678 F CA 1.390 59.215 58.000 -0.293 0.000 1.228 678 F CB -0.452 38.308 39.000 -0.399 0.000 0.984 678 F HN 0.104 nan 8.300 nan 0.000 0.477 679 F N 0.748 120.689 119.950 -0.014 0.000 2.146 679 F HA -0.078 4.582 4.527 0.223 0.000 0.298 679 F C 2.503 178.035 175.800 -0.446 0.000 1.096 679 F CA 1.730 59.696 58.000 -0.058 0.000 1.275 679 F CB -0.863 38.321 39.000 0.307 0.000 1.008 679 F HN -0.112 nan 8.300 nan 0.000 0.480 680 K N 0.342 120.223 120.400 -0.864 0.000 2.152 680 K HA -0.161 4.286 4.320 0.212 0.000 0.206 680 K C 1.744 177.950 176.600 -0.656 0.000 1.048 680 K CA 1.244 56.617 56.287 -1.523 0.000 0.933 680 K CB 0.064 31.724 32.500 -1.400 0.000 0.721 680 K HN 0.016 nan 8.250 nan 0.000 0.447 681 K N 0.390 120.519 120.400 -0.451 0.000 2.361 681 K HA 0.078 4.525 4.320 0.212 0.000 0.194 681 K C 0.444 176.868 176.600 -0.293 0.000 1.032 681 K CA 0.013 56.120 56.287 -0.300 0.000 1.048 681 K CB 0.681 33.038 32.500 -0.239 0.000 0.842 681 K HN 0.004 nan 8.250 nan 0.000 0.526 682 S N 1.161 116.641 115.700 -0.367 0.000 2.562 682 S HA 0.071 4.668 4.470 0.212 0.000 0.281 682 S C 0.664 175.182 174.600 -0.137 0.000 1.333 682 S CA 0.143 58.141 58.200 -0.336 0.000 1.052 682 S CB 0.582 63.569 63.200 -0.356 0.000 0.884 682 S HN 0.125 nan 8.310 nan 0.000 0.506 683 K N 3.263 123.592 120.400 -0.119 0.000 2.414 683 K HA 0.328 4.775 4.320 0.212 0.000 0.204 683 K C -0.459 176.109 176.600 -0.053 0.000 1.026 683 K CA -0.004 56.244 56.287 -0.064 0.000 1.108 683 K CB 0.291 32.750 32.500 -0.069 0.000 0.855 683 K HN 0.563 nan 8.250 nan 0.000 0.517 684 I N 1.140 121.677 120.570 -0.056 0.000 2.342 684 I HA 0.010 4.308 4.170 0.212 0.000 0.291 684 I C 1.206 177.259 176.117 -0.107 0.000 1.010 684 I CA -0.121 61.113 61.300 -0.110 0.000 1.308 684 I CB 1.778 39.666 38.000 -0.187 0.000 1.400 684 I HN 0.077 nan 8.210 nan 0.000 0.488 685 S N 3.187 118.825 115.700 -0.103 0.000 2.368 685 S HA -0.212 4.385 4.470 0.212 0.000 0.226 685 S C 1.934 176.513 174.600 -0.036 0.000 1.044 685 S CA 2.170 60.341 58.200 -0.048 0.000 1.062 685 S CB -0.261 62.910 63.200 -0.048 0.000 0.931 685 S HN 0.799 nan 8.310 nan 0.000 0.440 686 T N 1.102 115.567 114.554 -0.147 0.000 2.720 686 T HA -0.120 4.357 4.350 0.212 0.000 0.268 686 T C 1.517 176.298 174.700 0.136 0.000 1.037 686 T CA 1.557 63.602 62.100 -0.092 0.000 1.144 686 T CB -0.434 68.292 68.868 -0.237 0.000 0.864 686 T HN 0.439 nan 8.240 nan 0.000 0.444 687 Y N 1.435 121.851 120.300 0.193 0.000 2.337 687 Y HA 0.130 4.808 4.550 0.213 0.000 0.293 687 Y C 2.366 178.489 175.900 0.371 0.000 1.123 687 Y CA -0.345 57.970 58.100 0.358 0.000 1.201 687 Y CB -0.786 37.785 38.460 0.185 0.000 1.011 687 Y HN 0.369 nan 8.280 nan 0.000 0.545 688 E N 0.553 120.955 120.200 0.335 0.000 2.077 688 E HA -0.235 4.242 4.350 0.212 0.000 0.193 688 E C 2.116 178.909 176.600 0.321 0.000 0.989 688 E CA 1.366 57.946 56.400 0.300 0.000 0.800 688 E CB -0.104 29.695 29.700 0.166 0.000 0.746 688 E HN 0.387 nan 8.360 nan 0.000 0.452 689 K N 0.814 121.366 120.400 0.253 0.000 2.026 689 K HA -0.151 4.296 4.320 0.212 0.000 0.208 689 K C 2.155 178.942 176.600 0.311 0.000 1.048 689 K CA 1.299 57.721 56.287 0.225 0.000 0.929 689 K CB -0.021 32.573 32.500 0.155 0.000 0.713 689 K HN 0.048 nan 8.250 nan 0.000 0.439 690 M N -0.220 119.609 119.600 0.382 0.000 2.108 690 M HA -0.209 4.398 4.480 0.212 0.000 0.261 690 M C 2.107 178.683 176.300 0.460 0.000 1.066 690 M CA 1.690 57.259 55.300 0.449 0.000 1.107 690 M CB -0.484 32.307 32.600 0.317 0.000 1.356 690 M HN 0.433 nan 8.290 nan 0.000 0.406 691 W N 1.145 122.634 121.300 0.315 0.000 2.355 691 W HA -0.224 4.576 4.660 0.232 0.000 0.309 691 W C 2.256 178.881 176.519 0.177 0.000 1.206 691 W CA 1.588 59.081 57.345 0.248 0.000 1.284 691 W CB -0.162 29.455 29.460 0.262 0.000 1.145 691 W HN 0.241 nan 8.180 nan 0.000 0.502 692 A N 0.357 123.209 122.820 0.054 0.000 1.908 692 A HA -0.268 4.179 4.320 0.212 0.000 0.218 692 A C 1.845 179.343 177.584 -0.143 0.000 1.181 692 A CA 1.736 53.706 52.037 -0.111 0.000 0.627 692 A CB -1.562 17.466 19.000 0.047 0.000 0.818 692 A HN 0.477 nan 8.150 nan 0.000 0.445 693 F N 0.155 120.023 119.950 -0.137 0.000 2.075 693 F HA -0.178 4.475 4.527 0.210 0.000 0.297 693 F C 2.359 177.970 175.800 -0.315 0.000 1.113 693 F CA 2.182 60.063 58.000 -0.198 0.000 1.218 693 F CB -0.260 38.641 39.000 -0.165 0.000 0.984 693 F HN 0.153 nan 8.300 nan 0.000 0.472 694 M N -0.683 118.839 119.600 -0.131 0.000 2.108 694 M HA -0.241 4.366 4.480 0.212 0.000 0.261 694 M C 2.546 178.554 176.300 -0.487 0.000 1.066 694 M CA 1.950 57.092 55.300 -0.263 0.000 1.107 694 M CB -0.742 31.801 32.600 -0.095 0.000 1.356 694 M HN 0.277 nan 8.290 nan 0.000 0.406 695 S N 0.252 115.496 115.700 -0.760 0.000 2.368 695 S HA -0.132 4.465 4.470 0.212 0.000 0.225 695 S C 1.989 176.327 174.600 -0.436 0.000 1.030 695 S CA 1.784 59.547 58.200 -0.729 0.000 0.999 695 S CB -0.304 62.313 63.200 -0.972 0.000 0.844 695 S HN 0.620 nan 8.310 nan 0.000 0.459 696 S N 0.748 116.194 115.700 -0.423 0.000 2.447 696 S HA 0.055 4.652 4.470 0.212 0.000 0.233 696 S C 1.320 175.706 174.600 -0.357 0.000 1.006 696 S CA 0.384 58.377 58.200 -0.344 0.000 0.957 696 S CB -0.324 62.678 63.200 -0.330 0.000 0.773 696 S HN 0.593 nan 8.310 nan 0.000 0.507 697 R N 0.629 120.869 120.500 -0.434 0.000 2.690 697 R HA 0.183 4.650 4.340 0.212 0.000 0.419 697 R C 1.282 177.433 176.300 -0.249 0.000 1.090 697 R CA 0.275 56.155 56.100 -0.367 0.000 1.064 697 R CB 0.226 30.210 30.300 -0.527 0.000 1.391 697 R HN 0.582 nan 8.270 nan 0.000 0.586 698 Q N 1.326 120.994 119.800 -0.219 0.000 2.152 698 Q HA -0.286 4.181 4.340 0.212 0.000 0.206 698 Q C 1.936 177.885 176.000 -0.085 0.000 0.985 698 Q CA 1.942 57.659 55.803 -0.144 0.000 0.863 698 Q CB -0.325 28.336 28.738 -0.129 0.000 0.904 698 Q HN 0.296 nan 8.270 nan 0.000 0.422 699 Q N 0.742 120.488 119.800 -0.090 0.000 2.197 699 Q HA -0.172 4.295 4.340 0.212 0.000 0.207 699 Q C 1.439 177.401 176.000 -0.064 0.000 0.984 699 Q CA 2.424 58.188 55.803 -0.064 0.000 0.869 699 Q CB -0.733 27.965 28.738 -0.066 0.000 0.906 699 Q HN 0.706 nan 8.270 nan 0.000 0.426 700 T N -3.796 110.708 114.554 -0.082 0.000 2.987 700 T HA 0.521 4.999 4.350 0.212 0.000 0.248 700 T C 1.991 176.643 174.700 -0.080 0.000 0.997 700 T CA 0.385 62.428 62.100 -0.095 0.000 1.013 700 T CB -0.084 68.726 68.868 -0.098 0.000 1.077 700 T HN 0.301 nan 8.240 nan 0.000 0.483 701 A N 1.612 124.418 122.820 -0.025 0.000 1.929 701 A HA 0.413 4.860 4.320 0.212 0.000 0.216 701 A C 1.156 178.843 177.584 0.171 0.000 1.176 701 A CA 0.472 52.585 52.037 0.127 0.000 0.628 701 A CB -0.624 18.379 19.000 0.005 0.000 0.816 701 A HN 0.547 nan 8.150 nan 0.000 0.444 702 L N 1.986 123.257 121.223 0.079 0.000 2.259 702 L HA 0.345 4.813 4.340 0.212 0.000 0.288 702 L C -0.138 176.781 176.870 0.082 0.000 1.051 702 L CA -0.856 54.055 54.840 0.118 0.000 0.824 702 L CB 1.125 43.251 42.059 0.112 0.000 1.206 702 L HN 0.253 nan 8.230 nan 0.000 0.429 703 V N 0.915 120.892 119.914 0.105 0.000 2.863 703 V HA 0.369 4.617 4.120 0.212 0.000 0.307 703 V C 1.298 177.440 176.094 0.080 0.000 1.061 703 V CA -0.637 61.697 62.300 0.056 0.000 1.024 703 V CB 1.690 33.538 31.823 0.042 0.000 1.049 703 V HN 0.808 nan 8.190 nan 0.000 0.471 704 R N 1.956 122.491 120.500 0.058 0.000 2.096 704 R HA -0.062 4.405 4.340 0.212 0.000 0.235 704 R C 0.338 176.696 176.300 0.097 0.000 1.127 704 R CA 1.962 58.104 56.100 0.069 0.000 0.968 704 R CB 0.028 30.358 30.300 0.049 0.000 0.861 704 R HN 1.087 nan 8.270 nan 0.000 0.440 705 N N -3.669 115.092 118.700 0.101 0.000 3.116 705 N HA -0.046 4.821 4.740 0.212 0.000 0.244 705 N C 0.086 175.671 175.510 0.125 0.000 1.485 705 N CA -0.107 53.019 53.050 0.126 0.000 0.884 705 N CB 0.767 39.318 38.487 0.106 0.000 1.415 705 N HN -0.141 nan 8.380 nan 0.000 0.524 706 S N -1.287 114.496 115.700 0.138 0.000 2.399 706 S HA -0.150 4.447 4.470 0.212 0.000 0.231 706 S C 0.804 175.474 174.600 0.117 0.000 1.022 706 S CA 1.372 59.651 58.200 0.132 0.000 0.983 706 S CB -0.546 62.734 63.200 0.134 0.000 0.803 706 S HN 0.541 nan 8.310 nan 0.000 0.480 707 D N 1.835 122.295 120.400 0.101 0.000 2.104 707 D HA -0.080 4.687 4.640 0.212 0.000 0.194 707 D C 2.138 178.482 176.300 0.074 0.000 0.994 707 D CA 1.446 55.497 54.000 0.086 0.000 0.830 707 D CB -0.386 40.460 40.800 0.076 0.000 0.959 707 D HN 0.642 nan 8.370 nan 0.000 0.452 708 E N 0.085 120.324 120.200 0.064 0.000 2.106 708 E HA -0.086 4.392 4.350 0.212 0.000 0.192 708 E C 2.157 178.779 176.600 0.036 0.000 0.984 708 E CA 0.860 57.282 56.400 0.037 0.000 0.806 708 E CB -0.173 29.541 29.700 0.023 0.000 0.750 708 E HN 0.265 nan 8.360 nan 0.000 0.458 709 G N 1.567 110.417 108.800 0.084 0.000 2.421 709 G HA2 -0.246 3.842 3.960 0.212 0.000 0.216 709 G HA3 -0.246 3.842 3.960 0.212 0.000 0.216 709 G C 1.615 176.627 174.900 0.187 0.000 1.171 709 G CA 0.606 45.799 45.100 0.156 0.000 0.775 709 G HN 0.116 nan 8.290 nan 0.000 0.543 710 I N 0.026 120.684 120.570 0.147 0.000 2.252 710 I HA -0.162 4.136 4.170 0.212 0.000 0.245 710 I C 2.823 179.003 176.117 0.106 0.000 1.102 710 I CA 1.246 62.627 61.300 0.135 0.000 1.385 710 I CB -0.149 37.919 38.000 0.113 0.000 1.064 710 I HN 0.158 nan 8.210 nan 0.000 0.414 711 Q N 0.970 120.815 119.800 0.075 0.000 2.170 711 Q HA -0.227 4.240 4.340 0.212 0.000 0.203 711 Q C 2.164 178.192 176.000 0.047 0.000 0.976 711 Q CA 1.576 57.409 55.803 0.050 0.000 0.858 711 Q CB -0.177 28.580 28.738 0.033 0.000 0.907 711 Q HN 0.228 nan 8.270 nan 0.000 0.433 712 R N -1.114 119.407 120.500 0.034 0.000 2.081 712 R HA -0.073 4.394 4.340 0.212 0.000 0.235 712 R C 1.943 178.343 176.300 0.167 0.000 1.131 712 R CA 1.417 57.515 56.100 -0.003 0.000 0.960 712 R CB -0.479 29.656 30.300 -0.275 0.000 0.856 712 R HN 0.193 nan 8.270 nan 0.000 0.436 713 V N 0.797 120.877 119.914 0.278 0.000 2.332 713 V HA -0.248 3.999 4.120 0.212 0.000 0.248 713 V C 2.240 178.399 176.094 0.109 0.000 1.055 713 V CA 1.881 64.355 62.300 0.289 0.000 1.038 713 V CB -0.428 31.543 31.823 0.246 0.000 0.651 713 V HN 0.332 nan 8.190 nan 0.000 0.450 714 L N 0.323 121.587 121.223 0.068 0.000 2.156 714 L HA -0.107 4.361 4.340 0.212 0.000 0.208 714 L C 2.464 179.345 176.870 0.018 0.000 1.095 714 L CA 1.976 56.825 54.840 0.015 0.000 0.770 714 L CB -0.623 41.447 42.059 0.019 0.000 0.914 714 L HN 0.605 nan 8.230 nan 0.000 0.439 715 T N -5.744 108.835 114.554 0.043 0.000 2.990 715 T HA 0.108 4.585 4.350 0.212 0.000 0.250 715 T C 0.714 175.446 174.700 0.054 0.000 1.041 715 T CA 0.350 62.472 62.100 0.036 0.000 1.010 715 T CB 0.068 68.951 68.868 0.024 0.000 1.003 715 T HN 0.298 nan 8.240 nan 0.000 0.499 716 T N -0.930 113.680 114.554 0.094 0.000 2.865 716 T HA 0.520 4.998 4.350 0.212 0.000 0.294 716 T C -1.671 173.163 174.700 0.224 0.000 1.119 716 T CA -0.793 61.382 62.100 0.125 0.000 1.007 716 T CB 1.680 70.607 68.868 0.098 0.000 1.225 716 T HN -0.161 nan 8.240 nan 0.000 0.515 717 D N 1.700 122.241 120.400 0.236 0.000 2.508 717 D HA 0.305 5.073 4.640 0.212 0.000 0.224 717 D C -1.253 175.261 176.300 0.357 0.000 1.171 717 D CA 0.499 54.693 54.000 0.323 0.000 1.006 717 D CB -0.701 40.230 40.800 0.217 0.000 1.073 717 D HN 0.515 nan 8.370 nan 0.000 0.513 718 Y N 0.543 121.040 120.300 0.327 0.000 2.441 718 Y HA 0.500 5.177 4.550 0.211 0.000 0.334 718 Y C -1.470 174.617 175.900 0.312 0.000 1.061 718 Y CA -1.095 57.136 58.100 0.218 0.000 1.032 718 Y CB 1.317 39.876 38.460 0.166 0.000 1.266 718 Y HN 0.201 nan 8.280 nan 0.000 0.441 719 A N 5.613 128.215 122.820 -0.364 0.000 2.324 719 A HA 0.687 5.135 4.320 0.212 0.000 0.330 719 A C -2.039 175.241 177.584 -0.506 0.000 1.165 719 A CA -0.681 51.215 52.037 -0.236 0.000 0.813 719 A CB 1.125 19.937 19.000 -0.313 0.000 1.197 719 A HN 0.737 nan 8.150 nan 0.000 0.484 720 L N 3.197 124.333 121.223 -0.146 0.000 2.296 720 L HA 0.438 4.906 4.340 0.212 0.000 0.286 720 L C -0.796 176.075 176.870 0.001 0.000 1.023 720 L CA -0.500 54.316 54.840 -0.039 0.000 0.812 720 L CB 1.088 43.255 42.059 0.180 0.000 1.223 720 L HN 0.560 nan 8.230 nan 0.000 0.421 721 L N 6.984 128.208 121.223 0.002 0.000 2.361 721 L HA 0.391 4.859 4.340 0.212 0.000 0.278 721 L C 0.075 176.991 176.870 0.077 0.000 1.113 721 L CA 0.334 55.197 54.840 0.039 0.000 0.849 721 L CB 0.561 42.657 42.059 0.062 0.000 1.155 721 L HN 0.911 nan 8.230 nan 0.000 0.452 722 M N 2.256 121.887 119.600 0.052 0.000 2.682 722 M HA 0.489 5.096 4.480 0.212 0.000 0.272 722 M C -1.257 175.056 176.300 0.022 0.000 1.232 722 M CA -0.818 54.514 55.300 0.053 0.000 0.849 722 M CB 2.544 35.196 32.600 0.087 0.000 1.695 722 M HN 0.360 nan 8.290 nan 0.000 0.481 723 E N 1.193 121.412 120.200 0.032 0.000 2.354 723 E HA 0.184 4.662 4.350 0.212 0.000 0.269 723 E C 0.720 177.355 176.600 0.058 0.000 1.036 723 E CA 0.241 56.650 56.400 0.015 0.000 0.876 723 E CB 1.289 31.015 29.700 0.045 0.000 1.009 723 E HN 0.792 nan 8.360 nan 0.000 0.416 724 S N 1.485 117.189 115.700 0.007 0.000 2.382 724 S HA -0.215 4.383 4.470 0.212 0.000 0.228 724 S C 1.895 176.559 174.600 0.106 0.000 1.027 724 S CA 1.691 59.910 58.200 0.031 0.000 0.991 724 S CB -0.659 62.525 63.200 -0.028 0.000 0.823 724 S HN 0.687 nan 8.310 nan 0.000 0.469 725 T N -0.074 114.556 114.554 0.128 0.000 2.867 725 T HA 0.009 4.487 4.350 0.212 0.000 0.268 725 T C 1.953 176.969 174.700 0.527 0.000 1.057 725 T CA 1.428 63.688 62.100 0.267 0.000 1.136 725 T CB -0.743 68.253 68.868 0.214 0.000 0.874 725 T HN 0.397 nan 8.240 nan 0.000 0.466 726 S N 1.121 117.061 115.700 0.401 0.000 2.395 726 S HA 0.202 4.799 4.470 0.212 0.000 0.225 726 S C 1.969 176.746 174.600 0.296 0.000 1.027 726 S CA 0.518 58.933 58.200 0.358 0.000 0.965 726 S CB -0.390 62.975 63.200 0.275 0.000 0.812 726 S HN 0.477 nan 8.310 nan 0.000 0.482 727 I N 1.659 122.362 120.570 0.221 0.000 2.226 727 I HA -0.201 4.096 4.170 0.212 0.000 0.245 727 I C 2.685 178.914 176.117 0.187 0.000 1.100 727 I CA 1.333 62.734 61.300 0.168 0.000 1.374 727 I CB -0.391 37.676 38.000 0.112 0.000 1.057 727 I HN 0.392 nan 8.210 nan 0.000 0.413 728 E N 0.766 121.108 120.200 0.237 0.000 2.085 728 E HA -0.307 4.170 4.350 0.212 0.000 0.194 728 E C 2.300 179.086 176.600 0.309 0.000 0.994 728 E CA 1.632 58.186 56.400 0.257 0.000 0.801 728 E CB -0.239 29.632 29.700 0.285 0.000 0.743 728 E HN 0.508 nan 8.360 nan 0.000 0.453 729 Y N 1.151 121.602 120.300 0.252 0.000 2.114 729 Y HA -0.228 4.451 4.550 0.214 0.000 0.284 729 Y C 2.305 178.207 175.900 0.004 0.000 1.143 729 Y CA 2.106 60.218 58.100 0.021 0.000 1.135 729 Y CB -0.384 37.929 38.460 -0.245 0.000 0.980 729 Y HN 0.082 nan 8.280 nan 0.000 0.499 730 V N -2.091 117.890 119.914 0.112 0.000 2.453 730 V HA -0.177 4.071 4.120 0.212 0.000 0.247 730 V C 2.094 178.171 176.094 -0.027 0.000 1.048 730 V CA 2.239 64.552 62.300 0.021 0.000 1.049 730 V CB -1.845 30.045 31.823 0.113 0.000 0.672 730 V HN 0.566 nan 8.190 nan 0.000 0.457 731 T N -3.305 111.260 114.554 0.019 0.000 3.072 731 T HA -0.050 4.428 4.350 0.212 0.000 0.266 731 T C 1.721 176.411 174.700 -0.017 0.000 1.127 731 T CA 0.897 63.003 62.100 0.010 0.000 1.107 731 T CB -0.294 68.596 68.868 0.036 0.000 0.910 731 T HN 0.462 nan 8.240 nan 0.000 0.513 732 Q N 0.409 120.180 119.800 -0.047 0.000 2.360 732 Q HA 0.292 4.760 4.340 0.212 0.000 0.202 732 Q C 1.765 177.698 176.000 -0.113 0.000 0.915 732 Q CA 0.323 56.089 55.803 -0.061 0.000 0.943 732 Q CB 0.314 29.031 28.738 -0.035 0.000 1.064 732 Q HN 0.624 nan 8.270 nan 0.000 0.511 733 R N -0.759 119.652 120.500 -0.147 0.000 2.342 733 R HA 0.159 4.626 4.340 0.212 0.000 0.204 733 R C 0.355 176.603 176.300 -0.086 0.000 0.882 733 R CA -0.020 55.988 56.100 -0.153 0.000 1.041 733 R CB 0.672 30.812 30.300 -0.267 0.000 1.188 733 R HN -0.076 nan 8.270 nan 0.000 0.598 734 N N 0.429 119.092 118.700 -0.062 0.000 2.531 734 N HA 0.094 4.962 4.740 0.212 0.000 0.268 734 N C -0.143 175.350 175.510 -0.027 0.000 1.023 734 N CA -0.359 52.670 53.050 -0.035 0.000 0.896 734 N CB 1.358 39.833 38.487 -0.020 0.000 1.233 734 N HN 0.053 nan 8.380 nan 0.000 0.512 735 c N 2.345 120.930 118.600 -0.026 0.000 2.539 735 c HA 0.128 4.825 4.570 0.212 0.000 0.271 735 c C 1.737 175.814 174.090 -0.022 0.000 1.412 735 c CA -0.084 56.232 56.329 -0.021 0.000 1.729 735 c CB -1.796 40.703 42.510 -0.018 0.000 1.739 735 c HN 0.707 nan 8.230 nan 0.000 0.570 736 N N 0.228 118.912 118.700 -0.027 0.000 2.412 736 N HA 0.164 5.031 4.740 0.212 0.000 0.184 736 N C 0.045 175.523 175.510 -0.054 0.000 1.101 736 N CA 0.246 53.272 53.050 -0.041 0.000 0.881 736 N CB 0.200 38.660 38.487 -0.044 0.000 0.969 736 N HN 0.490 nan 8.380 nan 0.000 0.459 737 L N -0.524 120.679 121.223 -0.033 0.000 2.334 737 L HA 0.522 4.989 4.340 0.212 0.000 0.272 737 L C 0.099 176.967 176.870 -0.003 0.000 1.020 737 L CA -0.478 54.348 54.840 -0.024 0.000 0.812 737 L CB 2.043 44.103 42.059 0.002 0.000 1.264 737 L HN -0.151 nan 8.230 nan 0.000 0.439 738 T N 0.392 114.955 114.554 0.015 0.000 2.889 738 T HA 0.181 4.658 4.350 0.212 0.000 0.315 738 T C -1.247 173.486 174.700 0.055 0.000 1.291 738 T CA -0.521 61.598 62.100 0.032 0.000 1.028 738 T CB 1.858 70.742 68.868 0.026 0.000 1.235 738 T HN 0.628 nan 8.240 nan 0.000 0.491 739 Q N 2.850 122.680 119.800 0.050 0.000 2.327 739 Q HA 0.452 4.920 4.340 0.212 0.000 0.254 739 Q C -0.756 175.271 176.000 0.045 0.000 0.952 739 Q CA -0.461 55.372 55.803 0.049 0.000 0.884 739 Q CB 0.476 29.238 28.738 0.039 0.000 1.224 739 Q HN 0.494 nan 8.270 nan 0.000 0.422 740 I N 3.825 124.419 120.570 0.041 0.000 2.362 740 I HA 0.438 4.736 4.170 0.212 0.000 0.289 740 I C 0.770 176.892 176.117 0.008 0.000 0.994 740 I CA 0.468 61.785 61.300 0.028 0.000 1.158 740 I CB 0.193 38.209 38.000 0.026 0.000 1.315 740 I HN 0.951 nan 8.210 nan 0.000 0.451 741 G N 4.899 113.703 108.800 0.006 0.000 2.750 741 G HA2 -0.039 4.048 3.960 0.212 0.000 0.228 741 G HA3 -0.039 4.048 3.960 0.212 0.000 0.228 741 G C 0.080 174.979 174.900 -0.000 0.000 1.367 741 G CA -0.294 44.807 45.100 0.002 0.000 0.871 741 G HN 0.980 nan 8.290 nan 0.000 0.560 742 G N -1.661 107.137 108.800 -0.003 0.000 2.641 742 G HA2 0.679 4.767 3.960 0.212 0.000 0.239 742 G HA3 0.679 4.767 3.960 0.212 0.000 0.239 742 G C -0.538 174.345 174.900 -0.029 0.000 1.402 742 G CA -0.593 44.499 45.100 -0.012 0.000 1.046 742 G HN 0.932 nan 8.290 nan 0.000 0.565 743 L N 0.094 121.291 121.223 -0.043 0.000 2.305 743 L HA 0.380 4.847 4.340 0.212 0.000 0.281 743 L C 1.369 178.188 176.870 -0.084 0.000 1.085 743 L CA 0.092 54.884 54.840 -0.079 0.000 0.813 743 L CB 1.577 43.583 42.059 -0.088 0.000 1.157 743 L HN 0.427 nan 8.230 nan 0.000 0.436 744 I N 1.382 121.860 120.570 -0.153 0.000 3.030 744 I HA -0.008 4.290 4.170 0.212 0.000 0.270 744 I C 0.086 176.085 176.117 -0.197 0.000 1.211 744 I CA 0.483 61.678 61.300 -0.175 0.000 1.479 744 I CB 0.015 37.778 38.000 -0.395 0.000 1.105 744 I HN 0.752 nan 8.210 nan 0.000 0.447 745 D N -1.346 118.901 120.400 -0.255 0.000 2.768 745 D HA 0.307 5.075 4.640 0.212 0.000 0.327 745 D C -0.871 175.327 176.300 -0.170 0.000 1.302 745 D CA -0.591 53.294 54.000 -0.192 0.000 0.897 745 D CB 1.673 42.314 40.800 -0.264 0.000 1.420 745 D HN -0.221 nan 8.370 nan 0.000 0.494 746 S N -0.772 114.845 115.700 -0.139 0.000 2.572 746 S HA 0.669 5.267 4.470 0.212 0.000 0.274 746 S C -1.395 173.114 174.600 -0.151 0.000 1.150 746 S CA -0.677 57.435 58.200 -0.146 0.000 0.944 746 S CB 0.634 63.767 63.200 -0.111 0.000 1.071 746 S HN 0.807 nan 8.310 nan 0.000 0.479 747 K N 2.037 122.317 120.400 -0.199 0.000 2.580 747 K HA 0.640 5.087 4.320 0.212 0.000 0.288 747 K C -0.541 175.878 176.600 -0.302 0.000 1.041 747 K CA -0.776 55.382 56.287 -0.215 0.000 0.855 747 K CB 0.603 32.987 32.500 -0.193 0.000 1.543 747 K HN 0.755 nan 8.250 nan 0.000 0.388 748 G N -0.268 108.337 108.800 -0.324 0.000 2.569 748 G HA2 0.615 4.703 3.960 0.212 0.000 0.300 748 G HA3 0.615 4.703 3.960 0.212 0.000 0.300 748 G C -1.683 172.960 174.900 -0.429 0.000 1.269 748 G CA -0.516 44.341 45.100 -0.405 0.000 0.959 748 G HN 0.256 nan 8.290 nan 0.000 0.478 749 Y N -0.321 119.668 120.300 -0.519 0.000 2.334 749 Y HA 0.678 5.350 4.550 0.202 0.000 0.328 749 Y C 0.878 176.304 175.900 -0.790 0.000 1.130 749 Y CA -0.977 56.713 58.100 -0.683 0.000 1.163 749 Y CB 1.966 39.847 38.460 -0.965 0.000 1.207 749 Y HN 0.713 nan 8.280 nan 0.000 0.471 750 G N 0.779 109.480 108.800 -0.166 0.000 2.642 750 G HA2 0.526 4.613 3.960 0.212 0.000 0.293 750 G HA3 0.526 4.613 3.960 0.212 0.000 0.293 750 G C -1.741 173.461 174.900 0.504 0.000 1.341 750 G CA -0.870 44.330 45.100 0.167 0.000 0.916 750 G HN 0.406 nan 8.290 nan 0.000 0.474 751 V N 0.624 120.839 119.914 0.502 0.000 2.508 751 V HA 0.499 4.746 4.120 0.212 0.000 0.281 751 V C 1.233 177.444 176.094 0.194 0.000 1.041 751 V CA 0.308 62.794 62.300 0.311 0.000 1.016 751 V CB 0.979 32.918 31.823 0.194 0.000 0.984 751 V HN 0.913 nan 8.190 nan 0.000 0.478 752 G N 3.497 112.312 108.800 0.024 0.000 2.377 752 G HA2 0.633 4.720 3.960 0.212 0.000 0.299 752 G HA3 0.633 4.720 3.960 0.212 0.000 0.299 752 G C -0.104 174.668 174.900 -0.214 0.000 1.150 752 G CA 0.033 44.979 45.100 -0.256 0.000 0.847 752 G HN 0.869 nan 8.290 nan 0.000 0.501 753 T N -0.219 114.179 114.554 -0.259 0.000 2.896 753 T HA 0.711 5.189 4.350 0.212 0.000 0.297 753 T C -3.165 171.374 174.700 -0.269 0.000 1.108 753 T CA -1.925 60.048 62.100 -0.212 0.000 1.004 753 T CB 2.493 71.294 68.868 -0.110 0.000 1.159 753 T HN 0.242 nan 8.240 nan 0.000 0.499 754 P HA 0.279 nan 4.420 nan 0.000 0.269 754 P C 0.060 177.240 177.300 -0.199 0.000 1.209 754 P CA -0.530 62.360 63.100 -0.350 0.000 0.776 754 P CB 0.225 31.496 31.700 -0.715 0.000 0.876 755 I N 1.713 122.195 120.570 -0.147 0.000 2.826 755 I HA -0.059 4.238 4.170 0.212 0.000 0.295 755 I C 1.641 177.745 176.117 -0.021 0.000 1.213 755 I CA 1.511 62.764 61.300 -0.078 0.000 1.436 755 I CB -0.621 37.344 38.000 -0.058 0.000 1.348 755 I HN 0.759 nan 8.210 nan 0.000 0.570 756 G N 3.952 112.739 108.800 -0.022 0.000 2.179 756 G HA2 -0.292 3.795 3.960 0.212 0.000 0.260 756 G HA3 -0.292 3.795 3.960 0.212 0.000 0.260 756 G C 0.484 175.381 174.900 -0.007 0.000 0.977 756 G CA 0.327 45.424 45.100 -0.005 0.000 0.641 756 G HN 0.738 nan 8.290 nan 0.000 0.533 757 S N 1.398 117.088 115.700 -0.017 0.000 2.546 757 S HA 0.381 4.978 4.470 0.212 0.000 0.290 757 S C -0.011 174.562 174.600 -0.046 0.000 1.290 757 S CA 0.069 58.265 58.200 -0.007 0.000 1.069 757 S CB 1.029 64.231 63.200 0.004 0.000 0.846 757 S HN 0.279 nan 8.310 nan 0.000 0.495 758 P HA 0.083 nan 4.420 nan 0.000 0.249 758 P C -0.088 176.975 177.300 -0.395 0.000 1.241 758 P CA 0.521 63.460 63.100 -0.268 0.000 0.781 758 P CB -0.116 31.360 31.700 -0.373 0.000 1.088 759 Y N -0.969 119.300 120.300 -0.052 0.000 2.498 759 Y HA 0.220 4.896 4.550 0.209 0.000 0.259 759 Y C 2.675 178.558 175.900 -0.029 0.000 1.086 759 Y CA -0.198 57.870 58.100 -0.055 0.000 1.287 759 Y CB -0.349 38.036 38.460 -0.125 0.000 1.146 759 Y HN -0.207 nan 8.280 nan 0.000 0.523 760 R N 1.304 121.861 120.500 0.094 0.000 2.080 760 R HA -0.179 4.289 4.340 0.212 0.000 0.236 760 R C 0.951 177.294 176.300 0.072 0.000 1.137 760 R CA 2.209 58.351 56.100 0.069 0.000 0.943 760 R CB -0.503 29.815 30.300 0.031 0.000 0.846 760 R HN 0.317 nan 8.270 nan 0.000 0.431 761 D N 0.529 120.958 120.400 0.048 0.000 2.117 761 D HA -0.134 4.633 4.640 0.212 0.000 0.197 761 D C 1.935 178.272 176.300 0.062 0.000 0.987 761 D CA 1.243 55.270 54.000 0.046 0.000 0.829 761 D CB -0.077 40.737 40.800 0.023 0.000 0.961 761 D HN 0.317 nan 8.370 nan 0.000 0.460 762 K N 0.266 120.709 120.400 0.073 0.000 2.057 762 K HA -0.055 4.392 4.320 0.212 0.000 0.207 762 K C 2.293 178.966 176.600 0.122 0.000 1.049 762 K CA 0.643 56.990 56.287 0.100 0.000 0.931 762 K CB -0.032 32.547 32.500 0.131 0.000 0.714 762 K HN 0.149 nan 8.250 nan 0.000 0.440 763 I N 0.680 121.331 120.570 0.135 0.000 2.252 763 I HA -0.261 4.036 4.170 0.212 0.000 0.245 763 I C 2.242 178.428 176.117 0.115 0.000 1.102 763 I CA 1.192 62.571 61.300 0.131 0.000 1.385 763 I CB -0.375 37.699 38.000 0.123 0.000 1.064 763 I HN 0.154 nan 8.210 nan 0.000 0.414 764 T N 1.076 115.694 114.554 0.106 0.000 2.684 764 T HA -0.149 4.328 4.350 0.212 0.000 0.267 764 T C 1.911 176.663 174.700 0.086 0.000 1.036 764 T CA 1.529 63.690 62.100 0.100 0.000 1.148 764 T CB -0.266 68.654 68.868 0.085 0.000 0.863 764 T HN 0.222 nan 8.240 nan 0.000 0.436 765 I N 1.130 121.745 120.570 0.075 0.000 2.226 765 I HA -0.191 4.106 4.170 0.212 0.000 0.245 765 I C 2.831 178.987 176.117 0.065 0.000 1.100 765 I CA 1.168 62.506 61.300 0.063 0.000 1.374 765 I CB -0.418 37.615 38.000 0.056 0.000 1.057 765 I HN 0.186 nan 8.210 nan 0.000 0.413 766 A N 0.805 123.670 122.820 0.074 0.000 1.933 766 A HA -0.168 4.279 4.320 0.212 0.000 0.218 766 A C 2.308 179.930 177.584 0.063 0.000 1.175 766 A CA 1.464 53.539 52.037 0.064 0.000 0.628 766 A CB -0.812 18.230 19.000 0.070 0.000 0.814 766 A HN 0.389 nan 8.150 nan 0.000 0.444 767 I N -0.391 120.230 120.570 0.085 0.000 2.226 767 I HA -0.261 4.037 4.170 0.212 0.000 0.245 767 I C 2.332 178.508 176.117 0.099 0.000 1.100 767 I CA 1.087 62.451 61.300 0.107 0.000 1.374 767 I CB -0.280 37.819 38.000 0.164 0.000 1.057 767 I HN 0.304 nan 8.210 nan 0.000 0.413 768 L N 0.040 121.313 121.223 0.083 0.000 2.083 768 L HA -0.254 4.213 4.340 0.212 0.000 0.209 768 L C 2.671 179.575 176.870 0.056 0.000 1.083 768 L CA 1.335 56.215 54.840 0.068 0.000 0.752 768 L CB -0.603 41.490 42.059 0.056 0.000 0.899 768 L HN 0.363 nan 8.230 nan 0.000 0.433 769 Q N 0.544 120.374 119.800 0.051 0.000 2.030 769 Q HA -0.229 4.238 4.340 0.212 0.000 0.204 769 Q C 2.366 178.391 176.000 0.042 0.000 0.986 769 Q CA 1.711 57.538 55.803 0.040 0.000 0.843 769 Q CB -0.095 28.664 28.738 0.035 0.000 0.904 769 Q HN 0.501 nan 8.270 nan 0.000 0.420 770 L N 0.455 121.706 121.223 0.047 0.000 2.083 770 L HA -0.220 4.247 4.340 0.212 0.000 0.209 770 L C 2.811 179.722 176.870 0.068 0.000 1.083 770 L CA 1.533 56.401 54.840 0.047 0.000 0.752 770 L CB -0.605 41.476 42.059 0.036 0.000 0.899 770 L HN 0.443 nan 8.230 nan 0.000 0.433 771 Q N 0.710 120.560 119.800 0.082 0.000 2.002 771 Q HA -0.266 4.201 4.340 0.212 0.000 0.204 771 Q C 1.999 178.036 176.000 0.062 0.000 0.988 771 Q CA 2.085 57.941 55.803 0.089 0.000 0.843 771 Q CB -0.048 28.744 28.738 0.089 0.000 0.908 771 Q HN 0.525 nan 8.270 nan 0.000 0.420 772 E N 0.070 120.298 120.200 0.047 0.000 2.150 772 E HA -0.168 4.309 4.350 0.212 0.000 0.193 772 E C 1.626 178.240 176.600 0.024 0.000 0.985 772 E CA 1.056 57.474 56.400 0.030 0.000 0.814 772 E CB 0.085 29.801 29.700 0.026 0.000 0.752 772 E HN 0.480 nan 8.360 nan 0.000 0.466 773 E N -0.580 119.639 120.200 0.031 0.000 2.502 773 E HA 0.018 4.495 4.350 0.212 0.000 0.194 773 E C 0.982 177.601 176.600 0.031 0.000 1.062 773 E CA 0.284 56.699 56.400 0.026 0.000 0.867 773 E CB 0.414 30.130 29.700 0.026 0.000 0.888 773 E HN 0.373 nan 8.360 nan 0.000 0.510 774 G N 2.027 110.854 108.800 0.044 0.000 2.179 774 G HA2 -0.361 3.727 3.960 0.212 0.000 0.260 774 G HA3 -0.361 3.727 3.960 0.212 0.000 0.260 774 G C 1.105 176.070 174.900 0.110 0.000 0.977 774 G CA 0.800 45.938 45.100 0.062 0.000 0.641 774 G HN 0.165 nan 8.290 nan 0.000 0.533 775 K N 0.546 120.997 120.400 0.085 0.000 2.097 775 K HA 0.214 4.662 4.320 0.212 0.000 0.205 775 K C 2.555 179.215 176.600 0.099 0.000 1.050 775 K CA 1.717 58.050 56.287 0.076 0.000 0.938 775 K CB -0.494 32.029 32.500 0.038 0.000 0.718 775 K HN 0.494 nan 8.250 nan 0.000 0.442 776 L N -0.110 121.191 121.223 0.129 0.000 2.046 776 L HA -0.205 4.262 4.340 0.212 0.000 0.208 776 L C 2.670 179.687 176.870 0.244 0.000 1.077 776 L CA 1.630 56.584 54.840 0.191 0.000 0.747 776 L CB -0.753 41.450 42.059 0.240 0.000 0.896 776 L HN 0.433 nan 8.230 nan 0.000 0.432 777 H N 0.528 119.669 119.070 0.119 0.000 2.353 777 H HA -0.171 4.512 4.556 0.211 0.000 0.300 777 H C 2.293 177.683 175.328 0.104 0.000 1.090 777 H CA 1.860 57.964 56.048 0.092 0.000 1.327 777 H CB 0.073 29.866 29.762 0.053 0.000 1.383 777 H HN 0.278 nan 8.280 nan 0.000 0.508 778 M N -0.268 119.448 119.600 0.193 0.000 2.117 778 M HA -0.192 4.416 4.480 0.212 0.000 0.262 778 M C 2.662 179.028 176.300 0.110 0.000 1.065 778 M CA 1.553 56.928 55.300 0.125 0.000 1.114 778 M CB -0.159 32.510 32.600 0.115 0.000 1.361 778 M HN 0.264 nan 8.290 nan 0.000 0.408 779 M N -0.453 119.241 119.600 0.158 0.000 2.175 779 M HA -0.193 4.415 4.480 0.212 0.000 0.264 779 M C 2.162 178.784 176.300 0.537 0.000 1.063 779 M CA 1.497 56.953 55.300 0.262 0.000 1.119 779 M CB -0.333 32.280 32.600 0.023 0.000 1.377 779 M HN 0.044 nan 8.290 nan 0.000 0.415 780 K N 1.070 121.733 120.400 0.439 0.000 2.026 780 K HA -0.175 4.272 4.320 0.212 0.000 0.208 780 K C 2.094 178.845 176.600 0.251 0.000 1.048 780 K CA 2.272 58.720 56.287 0.268 0.000 0.929 780 K CB -0.386 32.018 32.500 -0.160 0.000 0.713 780 K HN 0.335 nan 8.250 nan 0.000 0.439 781 E N 1.505 121.735 120.200 0.050 0.000 2.118 781 E HA -0.257 4.221 4.350 0.212 0.000 0.195 781 E C 1.912 178.579 176.600 0.111 0.000 0.992 781 E CA 1.897 58.322 56.400 0.043 0.000 0.804 781 E CB -0.674 28.996 29.700 -0.050 0.000 0.741 781 E HN 0.551 nan 8.360 nan 0.000 0.458 782 K N -1.494 118.951 120.400 0.075 0.000 2.057 782 K HA -0.136 4.312 4.320 0.212 0.000 0.207 782 K C 1.940 178.420 176.600 -0.200 0.000 1.049 782 K CA 1.704 57.905 56.287 -0.143 0.000 0.931 782 K CB -0.307 32.010 32.500 -0.305 0.000 0.714 782 K HN 0.591 nan 8.250 nan 0.000 0.440 783 W N -1.120 120.360 121.300 0.300 0.000 2.942 783 W HA 0.103 4.892 4.660 0.214 0.000 0.263 783 W C 1.670 178.314 176.519 0.209 0.000 1.296 783 W CA -0.587 56.893 57.345 0.225 0.000 1.504 783 W CB 0.172 29.748 29.460 0.193 0.000 1.096 783 W HN 0.158 nan 8.180 nan 0.000 0.639 784 W N 0.304 121.765 121.300 0.269 0.000 2.907 784 W HA 0.196 4.982 4.660 0.210 0.000 0.271 784 W C 1.102 177.690 176.519 0.114 0.000 1.253 784 W CA -0.306 57.191 57.345 0.254 0.000 1.501 784 W CB -0.231 29.334 29.460 0.175 0.000 1.047 784 W HN -0.435 nan 8.180 nan 0.000 0.610 785 R N 1.426 122.079 120.500 0.255 0.000 2.494 785 R HA 0.150 4.617 4.340 0.212 0.000 0.291 785 R C 0.212 176.545 176.300 0.055 0.000 0.953 785 R CA 1.186 57.355 56.100 0.114 0.000 1.098 785 R CB 0.111 30.442 30.300 0.051 0.000 0.911 785 R HN 0.011 nan 8.270 nan 0.000 0.407 786 G N 0.985 109.801 108.800 0.026 0.000 2.975 786 G HA2 0.313 4.400 3.960 0.212 0.000 0.291 786 G HA3 0.313 4.400 3.960 0.212 0.000 0.291 786 G C -1.048 173.863 174.900 0.020 0.000 1.334 786 G CA -0.343 44.782 45.100 0.041 0.000 0.843 786 G HN 0.847 nan 8.290 nan 0.000 0.548 787 N N -0.403 118.311 118.700 0.023 0.000 2.438 787 N HA 0.450 5.317 4.740 0.212 0.000 0.267 787 N C 0.992 176.499 175.510 -0.004 0.000 1.222 787 N CA 0.333 53.391 53.050 0.013 0.000 0.930 787 N CB 0.906 39.405 38.487 0.020 0.000 1.083 787 N HN 1.269 nan 8.380 nan 0.000 0.476 788 G N -0.544 108.246 108.800 -0.017 0.000 3.228 788 G HA2 0.347 4.434 3.960 0.212 0.000 0.245 788 G HA3 0.347 4.434 3.960 0.212 0.000 0.245 788 G C -0.017 174.871 174.900 -0.020 0.000 1.051 788 G CA 0.258 45.343 45.100 -0.024 0.000 0.809 788 G HN 0.736 nan 8.290 nan 0.000 0.531 789 c N 0.632 119.224 118.600 -0.014 0.000 2.634 789 c HA 0.652 5.350 4.570 0.212 0.000 0.313 789 c C -1.788 172.300 174.090 -0.003 0.000 1.198 789 c CA -1.252 55.070 56.329 -0.011 0.000 1.605 789 c CB 1.567 44.069 42.510 -0.013 0.000 2.196 789 c HN 0.284 nan 8.230 nan 0.000 0.486 790 P HA 0.000 nan 4.420 nan 0.000 0.216 790 P CA 0.000 63.100 63.100 0.000 0.000 0.800 790 P CB 0.000 31.700 31.700 -0.001 0.000 0.726