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 2zns_1_A DATA FIRST_RESID 415 DATA SEQUENCE ANRTLIVTTI LEEPYVMYRK SDKPLYGNDR FEGYCLDLLK ELSNILGFIY DATA SEQUENCE DVKLVPDGKY GAQNDKGEWN GMVKELIDHR ADLAVAPLTI TYVREKVIDF DATA SEQUENCE SKPFMTLGIS ILYRKXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXGTXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXPID SADDLAKQTK DATA SEQUENCE IEYGAVRDGS TMTFFKKSKI STYEKMWAFM SSRQQTALVR NSDEGIQRVL DATA SEQUENCE TTDYALLMES TSIEYVTQRN CNLTQIGGLI DSKGYGVGTP IGSPYRDKIT DATA SEQUENCE IAILQLQEEG KLHMMKEKWW RGNGC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 415 A HA 0.000 nan 4.320 nan 0.000 0.244 415 A C 0.000 177.602 177.584 0.030 0.000 1.274 415 A CA 0.000 52.051 52.037 0.023 0.000 0.836 415 A CB 0.000 19.012 19.000 0.019 0.000 0.831 416 N N 0.724 119.447 118.700 0.038 0.000 2.684 416 N HA -0.177 4.585 4.740 0.037 0.000 0.284 416 N C 0.023 175.559 175.510 0.044 0.000 1.067 416 N CA 1.117 54.194 53.050 0.045 0.000 0.791 416 N CB -0.996 37.516 38.487 0.041 0.000 0.934 416 N HN 0.669 nan 8.380 nan 0.000 0.566 417 R N 0.387 120.915 120.500 0.047 0.000 2.679 417 R HA 0.078 4.440 4.340 0.037 0.000 0.268 417 R C -0.319 176.006 176.300 0.043 0.000 1.044 417 R CA 0.405 56.531 56.100 0.043 0.000 1.105 417 R CB 0.402 30.732 30.300 0.049 0.000 0.989 417 R HN 0.245 nan 8.270 nan 0.000 0.447 418 T N 5.566 120.143 114.554 0.039 0.000 2.749 418 T HA 0.235 4.607 4.350 0.037 0.000 0.295 418 T C 0.167 174.892 174.700 0.042 0.000 0.936 418 T CA -0.466 61.666 62.100 0.052 0.000 1.060 418 T CB 0.404 69.294 68.868 0.038 0.000 0.904 418 T HN 0.359 nan 8.240 nan 0.000 0.500 419 L N 4.202 125.450 121.223 0.041 0.000 2.453 419 L HA 0.266 4.629 4.340 0.037 0.000 0.272 419 L C 0.221 177.108 176.870 0.029 0.000 1.182 419 L CA -0.612 54.199 54.840 -0.048 0.000 0.858 419 L CB 0.265 42.153 42.059 -0.286 0.000 1.120 419 L HN 0.387 nan 8.230 nan 0.000 0.474 420 I N 3.915 124.480 120.570 -0.008 0.000 2.331 420 I HA 0.236 4.429 4.170 0.037 0.000 0.292 420 I C 0.153 176.253 176.117 -0.028 0.000 0.998 420 I CA -0.366 60.939 61.300 0.009 0.000 1.267 420 I CB 1.424 39.425 38.000 0.001 0.000 1.386 420 I HN 0.166 nan 8.210 nan 0.000 0.476 421 V N 5.522 125.429 119.914 -0.011 0.000 2.370 421 V HA 0.327 4.470 4.120 0.037 0.000 0.283 421 V C 0.455 176.493 176.094 -0.094 0.000 1.023 421 V CA -0.552 61.706 62.300 -0.071 0.000 0.857 421 V CB 1.733 33.506 31.823 -0.084 0.000 0.985 421 V HN 0.828 nan 8.190 nan 0.000 0.443 422 T N 3.639 118.125 114.554 -0.113 0.000 2.875 422 T HA 0.622 4.994 4.350 0.037 0.000 0.284 422 T C -0.203 174.394 174.700 -0.172 0.000 0.995 422 T CA 0.132 62.154 62.100 -0.129 0.000 1.060 422 T CB 1.337 70.141 68.868 -0.106 0.000 0.967 422 T HN 0.923 nan 8.240 nan 0.000 0.476 423 T N 3.168 117.591 114.554 -0.218 0.000 2.671 423 T HA 0.686 5.058 4.350 0.037 0.000 0.300 423 T C -1.818 172.711 174.700 -0.286 0.000 1.238 423 T CA -0.638 61.306 62.100 -0.261 0.000 1.020 423 T CB 1.113 69.788 68.868 -0.321 0.000 1.503 423 T HN 0.675 nan 8.240 nan 0.000 0.497 424 I N 1.549 121.934 120.570 -0.309 0.000 2.656 424 I HA 0.534 4.727 4.170 0.037 0.000 0.292 424 I C -1.313 174.658 176.117 -0.243 0.000 1.144 424 I CA -1.128 59.984 61.300 -0.315 0.000 1.038 424 I CB 1.597 39.284 38.000 -0.522 0.000 1.244 424 I HN 0.586 nan 8.210 nan 0.000 0.420 425 L N 6.206 127.316 121.223 -0.188 0.000 2.410 425 L HA 0.373 4.736 4.340 0.037 0.000 0.273 425 L C -0.533 176.292 176.870 -0.075 0.000 1.144 425 L CA 0.444 55.195 54.840 -0.148 0.000 0.863 425 L CB 0.486 42.471 42.059 -0.124 0.000 1.140 425 L HN 0.527 nan 8.230 nan 0.000 0.463 426 E N 2.482 122.659 120.200 -0.039 0.000 2.522 426 E HA 0.116 4.489 4.350 0.037 0.000 0.315 426 E C -1.146 175.463 176.600 0.015 0.000 0.917 426 E CA -0.442 55.988 56.400 0.049 0.000 0.796 426 E CB 1.119 30.908 29.700 0.147 0.000 1.323 426 E HN 0.491 nan 8.360 nan 0.000 0.397 427 E N 4.997 125.145 120.200 -0.086 0.000 2.373 427 E HA 0.175 4.547 4.350 0.037 0.000 0.267 427 E C -1.646 174.492 176.600 -0.769 0.000 1.032 427 E CA -1.624 54.580 56.400 -0.326 0.000 0.889 427 E CB 0.831 30.405 29.700 -0.209 0.000 0.984 427 E HN 0.305 nan 8.360 nan 0.000 0.425 428 P HA 0.034 nan 4.420 nan 0.000 0.266 428 P C -0.068 176.793 177.300 -0.732 0.000 1.381 428 P CA 0.243 62.782 63.100 -0.934 0.000 0.940 428 P CB 0.041 31.066 31.700 -1.124 0.000 1.435 429 Y N 0.084 120.142 120.300 -0.404 0.000 2.220 429 Y HA 0.012 4.584 4.550 0.035 0.000 0.291 429 Y C 1.282 176.999 175.900 -0.305 0.000 1.129 429 Y CA 0.728 58.689 58.100 -0.231 0.000 1.161 429 Y CB -0.079 38.321 38.460 -0.100 0.000 0.997 429 Y HN -0.270 nan 8.280 nan 0.000 0.522 430 V N 1.117 120.960 119.914 -0.118 0.000 2.655 430 V HA 0.352 4.494 4.120 0.037 0.000 0.301 430 V C -0.683 175.324 176.094 -0.144 0.000 1.082 430 V CA -0.970 61.230 62.300 -0.166 0.000 0.899 430 V CB 1.709 33.413 31.823 -0.197 0.000 1.014 430 V HN 0.095 nan 8.190 nan 0.000 0.429 431 M N 3.374 122.911 119.600 -0.106 0.000 2.531 431 M HA 0.567 5.070 4.480 0.037 0.000 0.286 431 M C -1.445 174.845 176.300 -0.016 0.000 1.232 431 M CA -0.603 54.654 55.300 -0.071 0.000 0.877 431 M CB 3.008 35.588 32.600 -0.034 0.000 1.726 431 M HN 0.524 nan 8.290 nan 0.000 0.463 432 Y N 1.406 121.758 120.300 0.086 0.000 2.496 432 Y HA 0.195 4.769 4.550 0.039 0.000 0.334 432 Y C 0.751 176.643 175.900 -0.014 0.000 1.080 432 Y CA -0.069 58.019 58.100 -0.020 0.000 1.355 432 Y CB 0.352 38.777 38.460 -0.059 0.000 1.193 432 Y HN 0.513 nan 8.280 nan 0.000 0.523 433 R N 3.692 124.271 120.500 0.131 0.000 2.590 433 R HA 0.108 4.470 4.340 0.037 0.000 0.274 433 R C -0.884 175.450 176.300 0.056 0.000 1.061 433 R CA -0.277 55.878 56.100 0.091 0.000 1.081 433 R CB 0.443 30.780 30.300 0.061 0.000 0.984 433 R HN 0.612 nan 8.270 nan 0.000 0.448 434 K N 1.765 122.195 120.400 0.049 0.000 2.185 434 K HA 0.271 4.613 4.320 0.037 0.000 0.269 434 K C -0.860 175.738 176.600 -0.004 0.000 0.987 434 K CA -0.390 55.907 56.287 0.016 0.000 0.865 434 K CB 1.970 34.486 32.500 0.027 0.000 1.090 434 K HN 0.473 nan 8.250 nan 0.000 0.450 435 S N 1.145 116.825 115.700 -0.033 0.000 2.579 435 S HA 0.208 4.700 4.470 0.037 0.000 0.272 435 S C -0.312 174.258 174.600 -0.050 0.000 1.141 435 S CA -0.706 57.470 58.200 -0.040 0.000 0.843 435 S CB 1.354 64.520 63.200 -0.057 0.000 1.122 435 S HN 0.588 nan 8.310 nan 0.000 0.468 436 D N 1.545 121.921 120.400 -0.041 0.000 2.120 436 D HA 0.046 4.708 4.640 0.037 0.000 0.202 436 D C 0.541 176.809 176.300 -0.054 0.000 0.972 436 D CA 1.003 54.979 54.000 -0.041 0.000 0.837 436 D CB 0.018 40.802 40.800 -0.027 0.000 0.989 436 D HN 0.699 nan 8.370 nan 0.000 0.469 437 K N 1.586 121.951 120.400 -0.059 0.000 2.258 437 K HA 0.315 4.658 4.320 0.037 0.000 0.264 437 K C -2.643 173.872 176.600 -0.141 0.000 1.007 437 K CA -1.435 54.807 56.287 -0.075 0.000 0.941 437 K CB 0.036 32.502 32.500 -0.056 0.000 0.966 437 K HN -0.212 nan 8.250 nan 0.000 0.480 438 P HA 0.101 nan 4.420 nan 0.000 0.271 438 P C -0.942 175.993 177.300 -0.608 0.000 1.216 438 P CA -0.087 62.783 63.100 -0.384 0.000 0.776 438 P CB 0.502 31.990 31.700 -0.352 0.000 0.881 439 L N 3.697 124.528 121.223 -0.654 0.000 2.341 439 L HA 0.480 4.842 4.340 0.037 0.000 0.278 439 L C -0.524 175.968 176.870 -0.630 0.000 1.005 439 L CA -0.735 53.788 54.840 -0.529 0.000 0.818 439 L CB 0.995 42.893 42.059 -0.269 0.000 1.259 439 L HN 0.399 nan 8.230 nan 0.000 0.418 440 Y N 0.872 121.146 120.300 -0.044 0.000 2.468 440 Y HA 0.666 5.238 4.550 0.037 0.000 0.342 440 Y C 1.039 176.925 175.900 -0.022 0.000 1.021 440 Y CA -0.080 57.998 58.100 -0.037 0.000 1.079 440 Y CB 2.011 40.457 38.460 -0.024 0.000 1.226 440 Y HN 0.799 nan 8.280 nan 0.000 0.460 441 G N 1.889 110.787 108.800 0.163 0.000 2.583 441 G HA2 -0.426 3.557 3.960 0.037 0.000 0.292 441 G HA3 -0.426 3.557 3.960 0.037 0.000 0.292 441 G C 0.655 175.644 174.900 0.148 0.000 1.203 441 G CA 0.892 46.075 45.100 0.137 0.000 0.987 441 G HN 0.853 nan 8.290 nan 0.000 0.554 442 N N 1.038 119.843 118.700 0.174 0.000 2.223 442 N HA -0.021 4.742 4.740 0.037 0.000 0.185 442 N C 1.420 177.052 175.510 0.204 0.000 1.016 442 N CA 1.086 54.304 53.050 0.281 0.000 0.863 442 N CB -0.157 38.453 38.487 0.204 0.000 0.983 442 N HN 0.507 nan 8.380 nan 0.000 0.429 443 D N 0.960 121.413 120.400 0.088 0.000 2.271 443 D HA -0.141 4.522 4.640 0.037 0.000 0.207 443 D C 1.546 177.828 176.300 -0.031 0.000 0.983 443 D CA 0.843 54.865 54.000 0.037 0.000 0.878 443 D CB -0.111 40.692 40.800 0.005 0.000 0.920 443 D HN 0.288 nan 8.370 nan 0.000 0.479 444 R N -0.932 119.481 120.500 -0.144 0.000 2.237 444 R HA 0.034 4.396 4.340 0.037 0.000 0.219 444 R C 0.252 176.353 176.300 -0.332 0.000 1.080 444 R CA 0.412 56.329 56.100 -0.306 0.000 0.995 444 R CB 0.047 30.030 30.300 -0.528 0.000 0.875 444 R HN 0.152 nan 8.270 nan 0.000 0.462 445 F N 0.371 120.372 119.950 0.085 0.000 2.458 445 F HA 0.298 4.848 4.527 0.039 0.000 0.330 445 F C 0.277 176.078 175.800 0.003 0.000 1.082 445 F CA -1.072 56.931 58.000 0.005 0.000 0.995 445 F CB 1.526 40.496 39.000 -0.049 0.000 1.170 445 F HN -0.055 nan 8.300 nan 0.000 0.478 446 E N 0.637 120.926 120.200 0.148 0.000 2.433 446 E HA 0.872 5.244 4.350 0.037 0.000 0.278 446 E C -0.758 175.695 176.600 -0.244 0.000 0.976 446 E CA -1.327 55.102 56.400 0.048 0.000 0.793 446 E CB 2.572 32.383 29.700 0.184 0.000 1.311 446 E HN 0.907 nan 8.360 nan 0.000 0.460 447 G N -0.121 108.291 108.800 -0.646 0.000 2.368 447 G HA2 -0.101 3.881 3.960 0.037 0.000 0.302 447 G HA3 -0.101 3.881 3.960 0.037 0.000 0.302 447 G C -0.609 173.452 174.900 -1.398 0.000 1.329 447 G CA -0.332 43.915 45.100 -1.422 0.000 0.935 447 G HN 0.631 nan 8.290 nan 0.000 0.590 448 Y N -0.163 119.192 120.300 -1.575 0.000 2.114 448 Y HA -0.184 4.386 4.550 0.033 0.000 0.282 448 Y C 2.928 178.654 175.900 -0.290 0.000 1.165 448 Y CA 3.200 60.866 58.100 -0.723 0.000 1.148 448 Y CB -0.315 38.062 38.460 -0.138 0.000 0.972 448 Y HN 0.529 nan 8.280 nan 0.000 0.504 449 C N -0.345 118.874 119.300 -0.136 0.000 2.464 449 C HA -0.057 4.426 4.460 0.037 0.000 0.278 449 C C 2.610 177.433 174.990 -0.278 0.000 1.375 449 C CA 0.243 59.147 59.018 -0.189 0.000 1.761 449 C CB -1.255 26.436 27.740 -0.081 0.000 1.944 449 C HN 0.568 nan 8.230 nan 0.000 0.509 450 L N 0.779 121.855 121.223 -0.245 0.000 2.109 450 L HA -0.057 4.306 4.340 0.037 0.000 0.207 450 L C 2.147 178.944 176.870 -0.121 0.000 1.086 450 L CA 1.926 56.674 54.840 -0.153 0.000 0.760 450 L CB -1.526 40.504 42.059 -0.047 0.000 0.910 450 L HN 0.311 nan 8.230 nan 0.000 0.437 451 D N -0.082 120.247 120.400 -0.119 0.000 2.097 451 D HA -0.191 4.471 4.640 0.037 0.000 0.195 451 D C 2.193 178.386 176.300 -0.179 0.000 0.989 451 D CA 0.890 54.858 54.000 -0.053 0.000 0.827 451 D CB -0.135 40.715 40.800 0.083 0.000 0.966 451 D HN 0.121 nan 8.370 nan 0.000 0.456 452 L N 0.538 121.551 121.223 -0.351 0.000 2.017 452 L HA -0.124 4.238 4.340 0.037 0.000 0.208 452 L C 2.086 178.784 176.870 -0.286 0.000 1.073 452 L CA 1.331 55.942 54.840 -0.382 0.000 0.745 452 L CB -0.759 40.940 42.059 -0.599 0.000 0.894 452 L HN 0.018 nan 8.230 nan 0.000 0.432 453 L N -0.156 120.883 121.223 -0.307 0.000 2.042 453 L HA -0.248 4.115 4.340 0.037 0.000 0.210 453 L C 2.475 179.144 176.870 -0.335 0.000 1.076 453 L CA 1.891 56.514 54.840 -0.361 0.000 0.749 453 L CB -0.840 40.921 42.059 -0.497 0.000 0.893 453 L HN 0.315 nan 8.230 nan 0.000 0.432 454 K N -0.708 119.586 120.400 -0.177 0.000 2.026 454 K HA -0.160 4.182 4.320 0.037 0.000 0.208 454 K C 1.925 178.459 176.600 -0.109 0.000 1.048 454 K CA 1.574 57.828 56.287 -0.055 0.000 0.929 454 K CB -0.210 32.298 32.500 0.014 0.000 0.713 454 K HN 0.429 nan 8.250 nan 0.000 0.439 455 E N 1.100 121.231 120.200 -0.115 0.000 2.072 455 E HA -0.133 4.239 4.350 0.037 0.000 0.191 455 E C 2.248 178.779 176.600 -0.115 0.000 0.985 455 E CA 0.800 57.142 56.400 -0.096 0.000 0.801 455 E CB -0.247 29.406 29.700 -0.078 0.000 0.750 455 E HN 0.293 nan 8.360 nan 0.000 0.452 456 L N 1.496 122.641 121.223 -0.131 0.000 2.043 456 L HA -0.214 4.148 4.340 0.037 0.000 0.212 456 L C 2.793 179.527 176.870 -0.226 0.000 1.075 456 L CA 1.738 56.530 54.840 -0.079 0.000 0.752 456 L CB -0.672 41.397 42.059 0.016 0.000 0.891 456 L HN 0.178 nan 8.230 nan 0.000 0.432 457 S N -1.034 114.346 115.700 -0.532 0.000 2.428 457 S HA -0.130 4.362 4.470 0.037 0.000 0.230 457 S C 1.531 175.854 174.600 -0.462 0.000 1.014 457 S CA 1.110 58.688 58.200 -1.036 0.000 0.957 457 S CB -0.599 61.977 63.200 -1.040 0.000 0.784 457 S HN 0.481 nan 8.310 nan 0.000 0.499 458 N N 1.389 119.943 118.700 -0.244 0.000 2.084 458 N HA 0.022 4.785 4.740 0.037 0.000 0.190 458 N C 1.706 177.159 175.510 -0.096 0.000 1.030 458 N CA 1.735 54.705 53.050 -0.133 0.000 0.849 458 N CB -0.351 38.088 38.487 -0.081 0.000 1.012 458 N HN 0.409 nan 8.380 nan 0.000 0.423 459 I N 0.785 121.308 120.570 -0.079 0.000 2.233 459 I HA -0.198 3.994 4.170 0.037 0.000 0.243 459 I C 1.734 177.851 176.117 -0.000 0.000 1.093 459 I CA 1.069 62.355 61.300 -0.024 0.000 1.380 459 I CB -0.082 37.919 38.000 0.001 0.000 1.067 459 I HN 0.115 nan 8.210 nan 0.000 0.413 460 L N 0.216 121.446 121.223 0.010 0.000 2.509 460 L HA 0.235 4.597 4.340 0.037 0.000 0.222 460 L C 1.167 178.103 176.870 0.110 0.000 1.123 460 L CA 0.387 55.297 54.840 0.117 0.000 0.856 460 L CB -0.313 41.920 42.059 0.290 0.000 0.985 460 L HN 0.472 nan 8.230 nan 0.000 0.456 461 G N 1.288 110.072 108.800 -0.027 0.000 2.291 461 G HA2 -0.289 3.693 3.960 0.037 0.000 0.271 461 G HA3 -0.289 3.693 3.960 0.037 0.000 0.271 461 G C -0.196 174.736 174.900 0.053 0.000 1.099 461 G CA 0.235 45.323 45.100 -0.020 0.000 0.919 461 G HN 0.330 nan 8.290 nan 0.000 0.496 462 F N -1.049 118.899 119.950 -0.003 0.000 2.611 462 F HA 0.890 5.434 4.527 0.028 0.000 0.324 462 F C 0.070 175.900 175.800 0.049 0.000 1.061 462 F CA -2.280 55.714 58.000 -0.009 0.000 0.954 462 F CB 1.215 40.165 39.000 -0.083 0.000 1.301 462 F HN 0.313 nan 8.300 nan 0.000 0.482 463 I N 0.352 121.081 120.570 0.266 0.000 2.910 463 I HA 0.831 5.023 4.170 0.037 0.000 0.310 463 I C -1.678 174.629 176.117 0.317 0.000 1.043 463 I CA -1.352 60.024 61.300 0.127 0.000 1.053 463 I CB 2.329 40.304 38.000 -0.041 0.000 1.242 463 I HN 0.899 nan 8.210 nan 0.000 0.452 464 Y N 0.030 120.415 120.300 0.142 0.000 2.597 464 Y HA 0.724 5.298 4.550 0.040 0.000 0.340 464 Y C -1.790 174.153 175.900 0.073 0.000 1.097 464 Y CA -1.265 56.915 58.100 0.133 0.000 1.037 464 Y CB 1.204 39.789 38.460 0.209 0.000 1.305 464 Y HN 0.587 nan 8.280 nan 0.000 0.463 465 D N 1.338 121.866 120.400 0.213 0.000 2.481 465 D HA 0.458 5.120 4.640 0.037 0.000 0.246 465 D C -1.465 174.942 176.300 0.180 0.000 1.109 465 D CA -0.396 53.688 54.000 0.141 0.000 0.845 465 D CB 2.100 42.948 40.800 0.081 0.000 1.160 465 D HN 0.571 nan 8.370 nan 0.000 0.534 466 V N 4.762 124.796 119.914 0.200 0.000 2.461 466 V HA 0.370 4.512 4.120 0.037 0.000 0.275 466 V C 0.478 176.583 176.094 0.019 0.000 1.047 466 V CA -0.230 62.108 62.300 0.062 0.000 0.955 466 V CB 0.986 32.805 31.823 -0.007 0.000 0.988 466 V HN 0.416 nan 8.190 nan 0.000 0.471 467 K N 4.439 124.799 120.400 -0.066 0.000 2.385 467 K HA 0.677 5.020 4.320 0.037 0.000 0.248 467 K C -1.120 175.404 176.600 -0.128 0.000 0.955 467 K CA -0.872 55.399 56.287 -0.028 0.000 0.816 467 K CB 2.513 35.014 32.500 0.002 0.000 1.250 467 K HN 0.419 nan 8.250 nan 0.000 0.434 468 L N 1.247 122.429 121.223 -0.068 0.000 2.439 468 L HA 0.287 4.649 4.340 0.037 0.000 0.261 468 L C 0.306 177.129 176.870 -0.078 0.000 1.153 468 L CA -0.885 53.891 54.840 -0.107 0.000 0.808 468 L CB 1.108 43.150 42.059 -0.029 0.000 1.126 468 L HN 0.325 nan 8.230 nan 0.000 0.460 469 V N 4.231 124.079 119.914 -0.110 0.000 2.485 469 V HA 0.045 4.188 4.120 0.037 0.000 0.287 469 V C -1.362 174.707 176.094 -0.042 0.000 1.022 469 V CA -0.906 61.345 62.300 -0.082 0.000 1.067 469 V CB 1.117 32.871 31.823 -0.115 0.000 0.967 469 V HN 0.630 nan 8.190 nan 0.000 0.479 470 P HA -0.166 nan 4.420 nan 0.000 0.216 470 P C 0.827 178.132 177.300 0.008 0.000 1.154 470 P CA 1.831 64.935 63.100 0.006 0.000 0.865 470 P CB 0.061 31.768 31.700 0.013 0.000 0.789 471 D N -2.295 118.108 120.400 0.004 0.000 2.340 471 D HA 0.111 4.774 4.640 0.037 0.000 0.220 471 D C 1.202 177.504 176.300 0.002 0.000 1.039 471 D CA 0.441 54.449 54.000 0.013 0.000 0.866 471 D CB -1.184 39.632 40.800 0.027 0.000 0.913 471 D HN 0.179 nan 8.370 nan 0.000 0.523 472 G N 0.274 109.058 108.800 -0.027 0.000 2.225 472 G HA2 -0.340 3.642 3.960 0.037 0.000 0.267 472 G HA3 -0.340 3.642 3.960 0.037 0.000 0.267 472 G C -0.014 174.843 174.900 -0.072 0.000 1.024 472 G CA 0.494 45.561 45.100 -0.056 0.000 0.784 472 G HN 0.493 nan 8.290 nan 0.000 0.507 473 K N -1.698 118.663 120.400 -0.066 0.000 2.267 473 K HA 0.574 4.917 4.320 0.037 0.000 0.246 473 K C 0.675 177.229 176.600 -0.077 0.000 0.954 473 K CA -1.104 55.177 56.287 -0.010 0.000 0.824 473 K CB 1.232 33.779 32.500 0.078 0.000 1.167 473 K HN 0.005 nan 8.250 nan 0.000 0.431 474 Y N 0.762 121.095 120.300 0.055 0.000 2.109 474 Y HA 0.003 4.575 4.550 0.035 0.000 0.285 474 Y C 1.216 177.181 175.900 0.109 0.000 1.131 474 Y CA 1.385 59.520 58.100 0.058 0.000 1.121 474 Y CB 0.336 38.831 38.460 0.059 0.000 0.987 474 Y HN 0.787 nan 8.280 nan 0.000 0.495 475 G N -1.009 107.993 108.800 0.337 0.000 2.350 475 G HA2 0.475 4.457 3.960 0.037 0.000 0.274 475 G HA3 0.475 4.457 3.960 0.037 0.000 0.274 475 G C -1.727 173.451 174.900 0.464 0.000 1.621 475 G CA -0.561 44.765 45.100 0.376 0.000 0.935 475 G HN 0.464 nan 8.290 nan 0.000 0.694 476 A N 1.539 124.559 122.820 0.334 0.000 2.566 476 A HA 0.933 5.275 4.320 0.037 0.000 0.292 476 A C -0.377 176.984 177.584 -0.373 0.000 1.112 476 A CA -0.492 51.559 52.037 0.023 0.000 0.707 476 A CB 2.041 21.046 19.000 0.008 0.000 1.302 476 A HN 1.256 nan 8.150 nan 0.000 0.409 477 Q N 1.081 120.317 119.800 -0.941 0.000 2.314 477 Q HA 0.400 4.762 4.340 0.037 0.000 0.259 477 Q C -0.143 175.578 176.000 -0.465 0.000 0.951 477 Q CA -0.772 54.397 55.803 -1.058 0.000 0.909 477 Q CB 0.770 28.560 28.738 -1.580 0.000 1.236 477 Q HN 0.874 nan 8.270 nan 0.000 0.444 478 N N 2.594 121.129 118.700 -0.275 0.000 2.322 478 N HA -0.006 4.756 4.740 0.037 0.000 0.270 478 N C -0.204 175.235 175.510 -0.118 0.000 1.286 478 N CA 0.058 53.026 53.050 -0.136 0.000 0.948 478 N CB 0.377 38.826 38.487 -0.064 0.000 1.164 478 N HN 0.515 nan 8.380 nan 0.000 0.551 479 D N -0.807 119.558 120.400 -0.058 0.000 2.178 479 D HA -0.094 4.568 4.640 0.037 0.000 0.201 479 D C 0.945 177.221 176.300 -0.040 0.000 0.980 479 D CA 1.436 55.412 54.000 -0.041 0.000 0.842 479 D CB -0.110 40.684 40.800 -0.010 0.000 0.948 479 D HN 0.602 nan 8.370 nan 0.000 0.472 480 K N -0.369 120.011 120.400 -0.034 0.000 2.574 480 K HA 0.104 4.446 4.320 0.037 0.000 0.193 480 K C 1.259 177.840 176.600 -0.032 0.000 1.035 480 K CA 0.630 56.903 56.287 -0.024 0.000 0.982 480 K CB 0.130 32.624 32.500 -0.010 0.000 0.795 480 K HN 0.217 nan 8.250 nan 0.000 0.491 481 G N 1.640 110.397 108.800 -0.072 0.000 2.176 481 G HA2 -0.281 3.701 3.960 0.037 0.000 0.253 481 G HA3 -0.281 3.701 3.960 0.037 0.000 0.253 481 G C -0.441 174.401 174.900 -0.096 0.000 0.979 481 G CA -0.117 44.931 45.100 -0.088 0.000 0.641 481 G HN 0.421 nan 8.290 nan 0.000 0.530 482 E N -0.523 119.629 120.200 -0.079 0.000 2.259 482 E HA 0.441 4.814 4.350 0.037 0.000 0.281 482 E C -0.136 176.432 176.600 -0.053 0.000 1.027 482 E CA -0.754 55.644 56.400 -0.004 0.000 0.838 482 E CB 0.709 30.426 29.700 0.027 0.000 1.066 482 E HN 0.387 nan 8.360 nan 0.000 0.401 483 W N 2.806 124.124 121.300 0.030 0.000 2.303 483 W HA 0.144 4.829 4.660 0.041 0.000 0.334 483 W C 0.666 177.205 176.519 0.032 0.000 1.197 483 W CA -0.219 57.147 57.345 0.034 0.000 1.262 483 W CB 0.675 30.154 29.460 0.032 0.000 1.153 483 W HN 0.590 nan 8.180 nan 0.000 0.596 484 N N 0.587 119.489 118.700 0.336 0.000 3.294 484 N HA 0.782 5.544 4.740 0.037 0.000 0.355 484 N C 0.362 175.992 175.510 0.199 0.000 1.497 484 N CA -0.073 53.101 53.050 0.206 0.000 0.707 484 N CB -0.133 38.433 38.487 0.131 0.000 1.732 484 N HN 0.721 nan 8.380 nan 0.000 0.640 485 G N -0.590 108.280 108.800 0.117 0.000 2.645 485 G HA2 -0.293 3.689 3.960 0.037 0.000 0.246 485 G HA3 -0.293 3.689 3.960 0.037 0.000 0.246 485 G C 0.601 175.520 174.900 0.032 0.000 1.322 485 G CA 0.430 45.575 45.100 0.074 0.000 0.898 485 G HN 0.663 nan 8.290 nan 0.000 0.573 486 M N -0.371 119.222 119.600 -0.012 0.000 2.213 486 M HA -0.103 4.400 4.480 0.037 0.000 0.263 486 M C 2.742 179.008 176.300 -0.057 0.000 1.062 486 M CA 1.867 57.136 55.300 -0.052 0.000 1.105 486 M CB -0.516 32.034 32.600 -0.083 0.000 1.385 486 M HN 0.396 nan 8.290 nan 0.000 0.417 487 V N 0.390 120.287 119.914 -0.030 0.000 2.255 487 V HA -0.281 3.861 4.120 0.037 0.000 0.247 487 V C 2.382 178.390 176.094 -0.144 0.000 1.051 487 V CA 1.935 64.142 62.300 -0.154 0.000 1.018 487 V CB -0.723 30.948 31.823 -0.252 0.000 0.641 487 V HN 0.365 nan 8.190 nan 0.000 0.445 488 K N 0.306 120.704 120.400 -0.003 0.000 2.103 488 K HA -0.194 4.148 4.320 0.037 0.000 0.207 488 K C 2.038 178.636 176.600 -0.003 0.000 1.048 488 K CA 1.465 57.771 56.287 0.031 0.000 0.930 488 K CB -0.417 32.148 32.500 0.109 0.000 0.716 488 K HN 0.429 nan 8.250 nan 0.000 0.444 489 E N 0.297 120.485 120.200 -0.019 0.000 2.118 489 E HA -0.164 4.208 4.350 0.037 0.000 0.195 489 E C 2.081 178.650 176.600 -0.050 0.000 0.992 489 E CA 1.130 57.513 56.400 -0.028 0.000 0.804 489 E CB -0.230 29.444 29.700 -0.042 0.000 0.741 489 E HN 0.358 nan 8.360 nan 0.000 0.458 490 L N 0.197 121.361 121.223 -0.099 0.000 2.044 490 L HA -0.084 4.279 4.340 0.037 0.000 0.205 490 L C 2.579 179.390 176.870 -0.098 0.000 1.075 490 L CA 0.669 55.422 54.840 -0.145 0.000 0.747 490 L CB -0.430 41.499 42.059 -0.217 0.000 0.903 490 L HN 0.053 nan 8.230 nan 0.000 0.435 491 I N 0.292 120.809 120.570 -0.088 0.000 2.185 491 I HA -0.340 3.853 4.170 0.037 0.000 0.246 491 I C 1.353 177.541 176.117 0.119 0.000 1.088 491 I CA 1.394 62.684 61.300 -0.017 0.000 1.347 491 I CB -0.369 37.595 38.000 -0.060 0.000 1.041 491 I HN 0.291 nan 8.210 nan 0.000 0.415 492 D N -0.469 119.982 120.400 0.085 0.000 2.319 492 D HA -0.001 4.661 4.640 0.037 0.000 0.230 492 D C 0.303 176.706 176.300 0.171 0.000 1.094 492 D CA 0.289 54.345 54.000 0.094 0.000 0.856 492 D CB -0.377 40.453 40.800 0.050 0.000 0.915 492 D HN 0.385 nan 8.370 nan 0.000 0.517 493 H N -0.663 118.381 119.070 -0.043 0.000 2.741 493 H HA -0.190 4.389 4.556 0.039 0.000 0.305 493 H C 0.997 176.308 175.328 -0.027 0.000 1.169 493 H CA 0.257 56.282 56.048 -0.039 0.000 1.144 493 H CB -0.812 28.930 29.762 -0.033 0.000 1.397 493 H HN 0.254 nan 8.280 nan 0.000 0.409 494 R N -0.086 120.446 120.500 0.053 0.000 2.300 494 R HA 0.390 4.752 4.340 0.037 0.000 0.199 494 R C 0.700 176.994 176.300 -0.010 0.000 0.920 494 R CA 0.703 56.816 56.100 0.023 0.000 1.046 494 R CB 0.888 31.199 30.300 0.018 0.000 0.984 494 R HN 0.242 nan 8.270 nan 0.000 0.493 495 A N -0.027 122.767 122.820 -0.043 0.000 2.475 495 A HA 0.294 4.637 4.320 0.037 0.000 0.301 495 A C -0.458 177.067 177.584 -0.100 0.000 1.059 495 A CA -0.810 51.188 52.037 -0.065 0.000 0.710 495 A CB 1.576 20.528 19.000 -0.080 0.000 1.288 495 A HN -0.043 nan 8.150 nan 0.000 0.408 496 D N 0.182 120.530 120.400 -0.087 0.000 2.162 496 D HA 0.109 4.772 4.640 0.037 0.000 0.203 496 D C 0.079 176.313 176.300 -0.110 0.000 0.967 496 D CA 1.469 55.418 54.000 -0.085 0.000 0.840 496 D CB 0.206 40.969 40.800 -0.062 0.000 0.972 496 D HN 0.449 nan 8.370 nan 0.000 0.482 497 L N -0.199 120.944 121.223 -0.134 0.000 2.445 497 L HA 0.536 4.898 4.340 0.037 0.000 0.262 497 L C -1.008 175.785 176.870 -0.128 0.000 0.974 497 L CA -1.049 53.708 54.840 -0.139 0.000 0.822 497 L CB 2.474 44.428 42.059 -0.174 0.000 1.339 497 L HN -0.270 nan 8.230 nan 0.000 0.409 498 A N 2.451 125.202 122.820 -0.115 0.000 2.256 498 A HA 0.713 5.055 4.320 0.037 0.000 0.317 498 A C -0.608 176.943 177.584 -0.055 0.000 1.318 498 A CA -0.431 51.548 52.037 -0.097 0.000 0.894 498 A CB 0.813 19.758 19.000 -0.092 0.000 1.165 498 A HN 0.384 nan 8.150 nan 0.000 0.525 499 V N 2.453 122.311 119.914 -0.094 0.000 2.275 499 V HA 0.713 4.855 4.120 0.037 0.000 0.272 499 V C 0.323 176.359 176.094 -0.097 0.000 1.028 499 V CA 0.392 62.639 62.300 -0.089 0.000 0.810 499 V CB 0.243 31.960 31.823 -0.176 0.000 1.043 499 V HN 1.277 nan 8.190 nan 0.000 0.453 500 A N 6.458 129.276 122.820 -0.003 0.000 2.601 500 A HA 0.879 5.221 4.320 0.037 0.000 0.291 500 A C -3.061 174.497 177.584 -0.043 0.000 1.075 500 A CA -1.288 50.714 52.037 -0.058 0.000 0.671 500 A CB 1.913 20.861 19.000 -0.085 0.000 1.277 500 A HN 0.415 nan 8.150 nan 0.000 0.417 501 P HA 0.275 nan 4.420 nan 0.000 0.241 501 P C -0.830 175.975 177.300 -0.826 0.000 1.760 501 P CA 0.258 62.671 63.100 -1.146 0.000 1.081 501 P CB -0.337 30.194 31.700 -1.949 0.000 1.975 502 L N 2.797 123.865 121.223 -0.260 0.000 2.262 502 L HA 0.364 4.726 4.340 0.037 0.000 0.288 502 L C -0.021 176.932 176.870 0.139 0.000 1.035 502 L CA -0.033 54.856 54.840 0.082 0.000 0.820 502 L CB 1.020 43.224 42.059 0.242 0.000 1.204 502 L HN -0.031 nan 8.230 nan 0.000 0.424 503 T N 6.470 121.091 114.554 0.110 0.000 2.834 503 T HA 0.326 4.698 4.350 0.037 0.000 0.298 503 T C 0.480 174.997 174.700 -0.306 0.000 0.966 503 T CA 0.137 62.234 62.100 -0.006 0.000 1.141 503 T CB -0.130 68.726 68.868 -0.019 0.000 0.905 503 T HN 0.413 nan 8.240 nan 0.000 0.535 504 I N 4.575 124.747 120.570 -0.663 0.000 2.436 504 I HA 0.235 4.427 4.170 0.037 0.000 0.289 504 I C 1.084 176.822 176.117 -0.632 0.000 1.083 504 I CA -0.053 60.521 61.300 -1.211 0.000 1.372 504 I CB 0.209 37.582 38.000 -1.044 0.000 1.408 504 I HN 0.690 nan 8.210 nan 0.000 0.516 505 T N 1.397 115.683 114.554 -0.447 0.000 2.903 505 T HA 0.393 4.766 4.350 0.037 0.000 0.299 505 T C 0.764 175.378 174.700 -0.145 0.000 1.093 505 T CA -0.648 61.305 62.100 -0.245 0.000 1.002 505 T CB 1.028 69.880 68.868 -0.027 0.000 1.127 505 T HN 0.400 nan 8.240 nan 0.000 0.488 506 Y N 1.315 121.632 120.300 0.029 0.000 2.128 506 Y HA -0.154 4.419 4.550 0.038 0.000 0.284 506 Y C 2.981 178.948 175.900 0.111 0.000 1.154 506 Y CA 1.849 59.983 58.100 0.056 0.000 1.149 506 Y CB -0.838 37.641 38.460 0.031 0.000 0.976 506 Y HN 0.615 nan 8.280 nan 0.000 0.505 507 V N -0.573 119.508 119.914 0.278 0.000 2.332 507 V HA -0.305 3.837 4.120 0.037 0.000 0.248 507 V C 2.058 178.368 176.094 0.359 0.000 1.055 507 V CA 2.009 64.502 62.300 0.322 0.000 1.038 507 V CB -0.757 31.265 31.823 0.333 0.000 0.651 507 V HN 0.283 nan 8.190 nan 0.000 0.450 508 R N 0.425 121.097 120.500 0.286 0.000 2.075 508 R HA -0.072 4.291 4.340 0.037 0.000 0.232 508 R C 2.415 178.775 176.300 0.100 0.000 1.126 508 R CA 1.766 57.920 56.100 0.089 0.000 0.963 508 R CB -0.441 30.002 30.300 0.238 0.000 0.858 508 R HN 0.644 nan 8.270 nan 0.000 0.435 509 E N 0.487 120.829 120.200 0.237 0.000 2.331 509 E HA -0.162 4.210 4.350 0.037 0.000 0.199 509 E C 1.501 178.161 176.600 0.100 0.000 1.008 509 E CA 0.760 57.280 56.400 0.200 0.000 0.843 509 E CB 0.165 29.989 29.700 0.207 0.000 0.761 509 E HN 0.162 nan 8.360 nan 0.000 0.507 510 K N 0.118 120.581 120.400 0.104 0.000 2.217 510 K HA -0.066 4.276 4.320 0.037 0.000 0.202 510 K C 2.064 178.672 176.600 0.013 0.000 1.051 510 K CA 1.087 57.423 56.287 0.082 0.000 0.952 510 K CB 0.235 32.817 32.500 0.137 0.000 0.736 510 K HN 0.235 nan 8.250 nan 0.000 0.453 511 V N -1.821 118.042 119.914 -0.084 0.000 3.570 511 V HA 0.298 4.440 4.120 0.037 0.000 0.257 511 V C 1.013 176.963 176.094 -0.240 0.000 1.272 511 V CA -0.280 61.908 62.300 -0.187 0.000 1.079 511 V CB -0.312 31.285 31.823 -0.376 0.000 0.829 511 V HN 0.155 nan 8.190 nan 0.000 0.454 512 I N -2.688 117.716 120.570 -0.278 0.000 3.264 512 I HA 0.772 4.965 4.170 0.037 0.000 0.315 512 I C -1.594 174.342 176.117 -0.302 0.000 1.154 512 I CA -0.805 60.297 61.300 -0.331 0.000 0.962 512 I CB 2.260 39.963 38.000 -0.495 0.000 1.265 512 I HN -0.183 nan 8.210 nan 0.000 0.463 513 D N 1.490 121.695 120.400 -0.326 0.000 2.228 513 D HA 0.613 5.275 4.640 0.037 0.000 0.247 513 D C -1.405 174.687 176.300 -0.346 0.000 0.995 513 D CA 0.200 54.076 54.000 -0.206 0.000 0.903 513 D CB 1.998 42.729 40.800 -0.115 0.000 1.205 513 D HN 0.360 nan 8.370 nan 0.000 0.459 514 F N 0.229 120.156 119.950 -0.038 0.000 2.551 514 F HA 0.245 4.790 4.527 0.030 0.000 0.316 514 F C 1.015 176.813 175.800 -0.003 0.000 1.089 514 F CA -0.932 57.054 58.000 -0.023 0.000 0.915 514 F CB 1.579 40.554 39.000 -0.041 0.000 1.186 514 F HN 0.162 nan 8.300 nan 0.000 0.456 515 S N 1.752 117.591 115.700 0.231 0.000 2.587 515 S HA 0.222 4.714 4.470 0.037 0.000 0.260 515 S C -0.046 174.639 174.600 0.141 0.000 1.353 515 S CA -0.840 57.460 58.200 0.167 0.000 0.995 515 S CB 0.412 63.725 63.200 0.188 0.000 0.912 515 S HN 0.601 nan 8.310 nan 0.000 0.568 516 K N 1.613 122.070 120.400 0.095 0.000 2.440 516 K HA 0.166 4.508 4.320 0.037 0.000 0.270 516 K C -2.276 174.351 176.600 0.045 0.000 0.980 516 K CA -1.150 55.167 56.287 0.049 0.000 0.953 516 K CB -0.237 32.290 32.500 0.044 0.000 0.925 516 K HN 0.525 nan 8.250 nan 0.000 0.497 517 P HA -0.061 nan 4.420 nan 0.000 0.268 517 P C -0.160 177.124 177.300 -0.028 0.000 1.204 517 P CA 0.170 63.185 63.100 -0.142 0.000 0.768 517 P CB 0.197 31.760 31.700 -0.228 0.000 0.842 518 F N 0.987 120.998 119.950 0.101 0.000 2.776 518 F HA 0.457 4.999 4.527 0.024 0.000 0.300 518 F C 0.659 176.542 175.800 0.138 0.000 1.116 518 F CA -0.269 57.813 58.000 0.138 0.000 1.375 518 F CB 0.054 39.174 39.000 0.199 0.000 1.109 518 F HN 0.136 nan 8.300 nan 0.000 0.585 519 M N 1.155 120.662 119.600 -0.154 0.000 2.490 519 M HA 0.392 4.894 4.480 0.037 0.000 0.286 519 M C -1.465 174.643 176.300 -0.320 0.000 1.185 519 M CA -0.420 54.816 55.300 -0.107 0.000 0.912 519 M CB 2.175 34.807 32.600 0.053 0.000 1.744 519 M HN 0.124 nan 8.290 nan 0.000 0.494 520 T N 1.945 116.332 114.554 -0.278 0.000 2.940 520 T HA 0.903 5.275 4.350 0.037 0.000 0.288 520 T C -0.663 173.824 174.700 -0.354 0.000 1.033 520 T CA -0.689 61.217 62.100 -0.323 0.000 1.033 520 T CB 1.800 70.543 68.868 -0.210 0.000 1.079 520 T HN 0.878 nan 8.240 nan 0.000 0.496 521 L N -1.867 119.132 121.223 -0.374 0.000 2.999 521 L HA 0.988 5.350 4.340 0.037 0.000 0.274 521 L C -0.555 176.151 176.870 -0.275 0.000 1.044 521 L CA -0.945 53.696 54.840 -0.331 0.000 0.943 521 L CB 1.259 43.032 42.059 -0.476 0.000 1.522 521 L HN 1.106 nan 8.230 nan 0.000 0.400 522 G N -0.065 108.606 108.800 -0.215 0.000 2.690 522 G HA2 0.670 4.652 3.960 0.037 0.000 0.291 522 G HA3 0.670 4.652 3.960 0.037 0.000 0.291 522 G C -1.177 173.601 174.900 -0.204 0.000 1.403 522 G CA -1.059 43.907 45.100 -0.224 0.000 0.864 522 G HN 0.769 nan 8.290 nan 0.000 0.480 523 I N 1.272 121.676 120.570 -0.277 0.000 2.710 523 I HA 0.269 4.461 4.170 0.037 0.000 0.286 523 I C 0.907 176.922 176.117 -0.170 0.000 1.181 523 I CA 0.731 61.885 61.300 -0.243 0.000 1.430 523 I CB 1.148 38.888 38.000 -0.435 0.000 1.367 523 I HN 0.427 nan 8.210 nan 0.000 0.577 524 S N 5.875 121.527 115.700 -0.081 0.000 2.998 524 S HA 0.686 5.179 4.470 0.037 0.000 0.321 524 S C -0.808 173.786 174.600 -0.010 0.000 1.171 524 S CA -0.707 57.466 58.200 -0.045 0.000 0.882 524 S CB 1.139 64.325 63.200 -0.023 0.000 1.301 524 S HN 0.395 nan 8.310 nan 0.000 0.629 525 I N 2.256 122.827 120.570 0.002 0.000 2.433 525 I HA 0.476 4.668 4.170 0.037 0.000 0.292 525 I C -1.091 175.059 176.117 0.054 0.000 1.001 525 I CA -0.704 60.599 61.300 0.005 0.000 1.119 525 I CB 1.763 39.744 38.000 -0.030 0.000 1.289 525 I HN 0.404 nan 8.210 nan 0.000 0.438 526 L N 8.025 129.296 121.223 0.080 0.000 2.282 526 L HA 0.566 4.928 4.340 0.037 0.000 0.288 526 L C -1.326 175.672 176.870 0.214 0.000 1.033 526 L CA 0.084 55.003 54.840 0.131 0.000 0.807 526 L CB 0.795 42.935 42.059 0.135 0.000 1.209 526 L HN 0.506 nan 8.230 nan 0.000 0.423 527 Y N 3.907 124.226 120.300 0.031 0.000 2.764 527 Y HA 0.559 5.131 4.550 0.037 0.000 0.331 527 Y C -1.003 174.918 175.900 0.035 0.000 1.280 527 Y CA -1.463 56.654 58.100 0.030 0.000 1.065 527 Y CB 1.290 39.750 38.460 0.001 0.000 1.319 527 Y HN 0.755 nan 8.280 nan 0.000 0.453 528 R N 2.199 122.340 120.500 -0.598 0.000 2.560 528 R HA 0.519 4.881 4.340 0.037 0.000 0.270 528 R C -0.682 175.408 176.300 -0.349 0.000 1.074 528 R CA -0.902 54.951 56.100 -0.411 0.000 1.140 528 R CB 1.070 31.115 30.300 -0.425 0.000 1.073 528 R HN 0.515 nan 8.270 nan 0.000 0.527 653 I N 1.978 122.603 120.570 0.092 0.000 2.494 653 I HA 0.087 4.279 4.170 0.037 0.000 0.289 653 I C 0.485 176.635 176.117 0.056 0.000 1.106 653 I CA 0.423 61.761 61.300 0.064 0.000 1.369 653 I CB 0.391 38.439 38.000 0.080 0.000 1.410 653 I HN 0.053 nan 8.210 nan 0.000 0.523 654 D N 3.440 123.852 120.400 0.020 0.000 2.441 654 D HA 0.084 4.746 4.640 0.037 0.000 0.210 654 D C 0.591 176.895 176.300 0.007 0.000 1.102 654 D CA 0.451 54.463 54.000 0.019 0.000 0.840 654 D CB 0.997 41.805 40.800 0.014 0.000 0.990 654 D HN 0.629 nan 8.370 nan 0.000 0.505 655 S N -1.410 114.282 115.700 -0.013 0.000 2.615 655 S HA 0.528 5.021 4.470 0.037 0.000 0.268 655 S C 0.815 175.386 174.600 -0.048 0.000 1.146 655 S CA -0.183 58.010 58.200 -0.013 0.000 0.818 655 S CB 1.364 64.565 63.200 0.003 0.000 1.111 655 S HN -0.116 nan 8.310 nan 0.000 0.465 656 A N 0.845 123.659 122.820 -0.010 0.000 1.948 656 A HA -0.099 4.243 4.320 0.037 0.000 0.220 656 A C 1.499 179.049 177.584 -0.056 0.000 1.177 656 A CA 2.444 54.473 52.037 -0.014 0.000 0.636 656 A CB -1.558 17.575 19.000 0.221 0.000 0.815 656 A HN 0.902 nan 8.150 nan 0.000 0.449 657 D N -0.384 120.006 120.400 -0.016 0.000 2.144 657 D HA -0.103 4.559 4.640 0.037 0.000 0.199 657 D C 1.291 177.545 176.300 -0.077 0.000 0.984 657 D CA 1.293 55.269 54.000 -0.041 0.000 0.834 657 D CB -0.084 40.699 40.800 -0.028 0.000 0.955 657 D HN 0.377 nan 8.370 nan 0.000 0.465 658 D N -0.251 120.098 120.400 -0.085 0.000 2.178 658 D HA -0.068 4.594 4.640 0.037 0.000 0.202 658 D C 2.089 178.294 176.300 -0.158 0.000 0.974 658 D CA 0.469 54.413 54.000 -0.093 0.000 0.841 658 D CB -0.070 40.691 40.800 -0.065 0.000 0.953 658 D HN 0.262 nan 8.370 nan 0.000 0.478 659 L N 0.399 121.461 121.223 -0.267 0.000 2.109 659 L HA -0.051 4.312 4.340 0.037 0.000 0.207 659 L C 2.451 179.050 176.870 -0.451 0.000 1.086 659 L CA 0.873 55.435 54.840 -0.465 0.000 0.760 659 L CB -0.292 41.281 42.059 -0.809 0.000 0.910 659 L HN -0.032 nan 8.230 nan 0.000 0.437 660 A N 0.964 123.584 122.820 -0.333 0.000 1.930 660 A HA -0.193 4.149 4.320 0.037 0.000 0.217 660 A C 2.058 179.604 177.584 -0.064 0.000 1.175 660 A CA 1.563 53.512 52.037 -0.147 0.000 0.627 660 A CB -0.391 18.584 19.000 -0.041 0.000 0.815 660 A HN 0.498 nan 8.150 nan 0.000 0.443 661 K N -0.225 120.133 120.400 -0.069 0.000 2.546 661 K HA 0.080 4.423 4.320 0.037 0.000 0.198 661 K C -0.114 176.469 176.600 -0.029 0.000 1.028 661 K CA 0.256 56.523 56.287 -0.032 0.000 1.150 661 K CB -0.193 32.290 32.500 -0.028 0.000 0.876 661 K HN 0.635 nan 8.250 nan 0.000 0.508 662 Q N -1.145 118.625 119.800 -0.049 0.000 2.590 662 Q HA 0.269 4.632 4.340 0.037 0.000 0.295 662 Q C 0.016 175.984 176.000 -0.054 0.000 0.973 662 Q CA -0.791 54.991 55.803 -0.034 0.000 0.768 662 Q CB 1.409 30.124 28.738 -0.039 0.000 1.479 662 Q HN 0.041 nan 8.270 nan 0.000 0.419 663 T N -3.780 110.777 114.554 0.005 0.000 2.969 663 T HA 0.185 4.558 4.350 0.037 0.000 0.258 663 T C 1.224 175.995 174.700 0.119 0.000 0.962 663 T CA 0.272 62.419 62.100 0.079 0.000 0.903 663 T CB -0.004 68.971 68.868 0.179 0.000 1.177 663 T HN 0.609 nan 8.240 nan 0.000 0.511 664 K N 1.484 121.929 120.400 0.074 0.000 2.044 664 K HA 0.001 4.343 4.320 0.037 0.000 0.210 664 K C 0.224 176.884 176.600 0.099 0.000 1.049 664 K CA 1.011 57.347 56.287 0.083 0.000 0.927 664 K CB -0.391 32.147 32.500 0.063 0.000 0.713 664 K HN 0.446 nan 8.250 nan 0.000 0.443 665 I N 2.349 122.957 120.570 0.062 0.000 2.337 665 I HA 0.056 4.248 4.170 0.037 0.000 0.291 665 I C 0.202 176.363 176.117 0.074 0.000 1.046 665 I CA -0.328 61.005 61.300 0.054 0.000 1.324 665 I CB 1.269 39.223 38.000 -0.077 0.000 1.409 665 I HN 0.223 nan 8.210 nan 0.000 0.494 666 E N 7.018 127.317 120.200 0.165 0.000 2.373 666 E HA 0.291 4.663 4.350 0.037 0.000 0.263 666 E C -1.512 175.082 176.600 -0.010 0.000 1.073 666 E CA -0.395 56.144 56.400 0.231 0.000 0.894 666 E CB 0.917 30.820 29.700 0.337 0.000 1.008 666 E HN 0.495 nan 8.360 nan 0.000 0.420 667 Y N 0.264 120.513 120.300 -0.085 0.000 2.597 667 Y HA 0.794 5.367 4.550 0.037 0.000 0.340 667 Y C -0.104 175.645 175.900 -0.253 0.000 1.097 667 Y CA -0.450 57.330 58.100 -0.533 0.000 1.037 667 Y CB 1.501 39.687 38.460 -0.457 0.000 1.305 667 Y HN 0.627 nan 8.280 nan 0.000 0.463 668 G N 0.032 108.739 108.800 -0.154 0.000 2.393 668 G HA2 0.728 4.710 3.960 0.037 0.000 0.264 668 G HA3 0.728 4.710 3.960 0.037 0.000 0.264 668 G C -1.944 173.025 174.900 0.115 0.000 1.221 668 G CA -0.287 44.861 45.100 0.080 0.000 0.912 668 G HN 1.510 nan 8.290 nan 0.000 0.483 669 A N -1.560 121.375 122.820 0.192 0.000 2.602 669 A HA 0.755 5.098 4.320 0.037 0.000 0.290 669 A C -0.931 176.769 177.584 0.194 0.000 1.114 669 A CA -0.339 51.807 52.037 0.181 0.000 0.683 669 A CB 1.099 20.208 19.000 0.181 0.000 1.281 669 A HN 1.633 nan 8.150 nan 0.000 0.416 670 V N 1.994 122.009 119.914 0.168 0.000 2.485 670 V HA 0.141 4.283 4.120 0.037 0.000 0.287 670 V C 1.166 177.362 176.094 0.170 0.000 1.022 670 V CA 0.155 62.550 62.300 0.159 0.000 1.067 670 V CB 0.282 32.192 31.823 0.145 0.000 0.967 670 V HN 0.855 nan 8.190 nan 0.000 0.479 671 R N 4.436 125.034 120.500 0.163 0.000 2.523 671 R HA -0.049 4.313 4.340 0.037 0.000 0.281 671 R C 0.360 176.760 176.300 0.168 0.000 0.969 671 R CA 0.448 56.646 56.100 0.164 0.000 1.093 671 R CB -0.131 30.246 30.300 0.129 0.000 0.917 671 R HN 0.869 nan 8.270 nan 0.000 0.408 672 D N 1.074 121.572 120.400 0.164 0.000 2.870 672 D HA -0.154 4.509 4.640 0.037 0.000 0.228 672 D C -0.142 176.282 176.300 0.207 0.000 1.147 672 D CA 1.683 55.779 54.000 0.160 0.000 0.757 672 D CB -1.162 39.724 40.800 0.145 0.000 1.091 672 D HN 0.742 nan 8.370 nan 0.000 0.429 673 G N -1.103 107.804 108.800 0.178 0.000 2.667 673 G HA2 0.495 4.477 3.960 0.037 0.000 0.310 673 G HA3 0.495 4.477 3.960 0.037 0.000 0.310 673 G C 1.061 176.021 174.900 0.100 0.000 1.259 673 G CA 0.090 45.267 45.100 0.127 0.000 1.019 673 G HN 0.137 nan 8.290 nan 0.000 0.496 674 S N -1.248 114.481 115.700 0.049 0.000 2.447 674 S HA -0.105 4.387 4.470 0.037 0.000 0.233 674 S C 1.977 176.630 174.600 0.089 0.000 1.006 674 S CA 1.904 60.145 58.200 0.069 0.000 0.957 674 S CB -0.376 62.842 63.200 0.030 0.000 0.773 674 S HN 0.443 nan 8.310 nan 0.000 0.507 675 T N 2.542 117.147 114.554 0.084 0.000 2.770 675 T HA 0.056 4.428 4.350 0.037 0.000 0.263 675 T C 1.732 176.636 174.700 0.341 0.000 1.039 675 T CA 1.362 63.567 62.100 0.174 0.000 1.142 675 T CB -0.409 68.544 68.868 0.142 0.000 0.868 675 T HN 0.401 nan 8.240 nan 0.000 0.435 676 M N 1.114 120.865 119.600 0.251 0.000 2.082 676 M HA -0.191 4.311 4.480 0.037 0.000 0.258 676 M C 2.153 178.486 176.300 0.055 0.000 1.069 676 M CA 1.783 57.235 55.300 0.254 0.000 1.102 676 M CB -0.633 32.110 32.600 0.238 0.000 1.336 676 M HN 0.210 nan 8.290 nan 0.000 0.404 677 T N 0.482 115.051 114.554 0.025 0.000 2.746 677 T HA -0.183 4.189 4.350 0.037 0.000 0.267 677 T C 1.341 175.979 174.700 -0.104 0.000 1.039 677 T CA 1.685 63.731 62.100 -0.090 0.000 1.142 677 T CB -0.646 68.218 68.868 -0.006 0.000 0.866 677 T HN 0.546 nan 8.240 nan 0.000 0.444 678 F N 1.100 120.970 119.950 -0.135 0.000 2.120 678 F HA -0.170 4.379 4.527 0.037 0.000 0.300 678 F C 1.668 177.264 175.800 -0.340 0.000 1.095 678 F CA 1.415 59.274 58.000 -0.236 0.000 1.249 678 F CB -0.437 38.386 39.000 -0.296 0.000 0.995 678 F HN 0.113 nan 8.300 nan 0.000 0.480 679 F N 0.594 120.530 119.950 -0.022 0.000 2.163 679 F HA -0.049 4.500 4.527 0.038 0.000 0.297 679 F C 2.511 178.011 175.800 -0.500 0.000 1.094 679 F CA 1.561 59.511 58.000 -0.082 0.000 1.290 679 F CB -0.764 38.406 39.000 0.283 0.000 1.017 679 F HN -0.159 nan 8.300 nan 0.000 0.483 680 K N 0.764 120.602 120.400 -0.938 0.000 2.103 680 K HA -0.187 4.156 4.320 0.037 0.000 0.207 680 K C 1.516 177.716 176.600 -0.667 0.000 1.048 680 K CA 1.491 56.846 56.287 -1.553 0.000 0.930 680 K CB -0.051 31.614 32.500 -1.393 0.000 0.716 680 K HN 0.207 nan 8.250 nan 0.000 0.444 681 K N 0.206 120.331 120.400 -0.459 0.000 2.367 681 K HA 0.064 4.406 4.320 0.037 0.000 0.194 681 K C 0.413 176.834 176.600 -0.298 0.000 1.027 681 K CA -0.218 55.887 56.287 -0.304 0.000 1.075 681 K CB 0.746 33.103 32.500 -0.238 0.000 0.845 681 K HN -0.040 nan 8.250 nan 0.000 0.529 682 S N 1.140 116.611 115.700 -0.382 0.000 2.549 682 S HA 0.060 4.553 4.470 0.037 0.000 0.283 682 S C 0.768 175.273 174.600 -0.157 0.000 1.320 682 S CA -0.090 57.888 58.200 -0.370 0.000 1.058 682 S CB 0.519 63.451 63.200 -0.446 0.000 0.882 682 S HN 0.047 nan 8.310 nan 0.000 0.498 683 K N 3.533 123.854 120.400 -0.131 0.000 2.387 683 K HA 0.293 4.636 4.320 0.037 0.000 0.203 683 K C -0.185 176.379 176.600 -0.060 0.000 1.030 683 K CA -0.048 56.197 56.287 -0.069 0.000 1.099 683 K CB 0.123 32.583 32.500 -0.065 0.000 0.863 683 K HN 0.613 nan 8.250 nan 0.000 0.529 684 I N 1.754 122.279 120.570 -0.076 0.000 2.471 684 I HA -0.084 4.109 4.170 0.037 0.000 0.286 684 I C 1.456 177.505 176.117 -0.114 0.000 1.079 684 I CA 0.068 61.288 61.300 -0.133 0.000 1.398 684 I CB 1.318 39.163 38.000 -0.258 0.000 1.403 684 I HN 0.045 nan 8.210 nan 0.000 0.530 685 S N 2.935 118.573 115.700 -0.102 0.000 2.369 685 S HA -0.302 4.191 4.470 0.037 0.000 0.225 685 S C 2.078 176.666 174.600 -0.020 0.000 1.043 685 S CA 2.198 60.372 58.200 -0.043 0.000 1.074 685 S CB -0.585 62.588 63.200 -0.046 0.000 0.962 685 S HN 0.883 nan 8.310 nan 0.000 0.433 686 T N 0.913 115.394 114.554 -0.122 0.000 2.720 686 T HA -0.157 4.215 4.350 0.037 0.000 0.268 686 T C 1.558 176.367 174.700 0.182 0.000 1.037 686 T CA 1.403 63.474 62.100 -0.048 0.000 1.144 686 T CB -0.653 68.131 68.868 -0.139 0.000 0.864 686 T HN 0.637 nan 8.240 nan 0.000 0.444 687 Y N 0.665 121.074 120.300 0.182 0.000 2.263 687 Y HA 0.074 4.646 4.550 0.037 0.000 0.292 687 Y C 2.889 179.011 175.900 0.370 0.000 1.130 687 Y CA 0.736 59.031 58.100 0.324 0.000 1.179 687 Y CB -0.109 38.388 38.460 0.062 0.000 0.998 687 Y HN 0.310 nan 8.280 nan 0.000 0.532 688 E N 0.962 121.364 120.200 0.337 0.000 2.058 688 E HA -0.257 4.115 4.350 0.037 0.000 0.194 688 E C 2.113 178.910 176.600 0.328 0.000 0.997 688 E CA 1.314 57.893 56.400 0.297 0.000 0.801 688 E CB -0.070 29.725 29.700 0.158 0.000 0.746 688 E HN 0.346 nan 8.360 nan 0.000 0.450 689 K N 0.460 121.016 120.400 0.260 0.000 2.057 689 K HA -0.135 4.207 4.320 0.037 0.000 0.206 689 K C 2.110 178.907 176.600 0.327 0.000 1.050 689 K CA 1.238 57.665 56.287 0.234 0.000 0.935 689 K CB -0.012 32.581 32.500 0.156 0.000 0.715 689 K HN 0.043 nan 8.250 nan 0.000 0.439 690 M N -0.302 119.550 119.600 0.420 0.000 2.159 690 M HA -0.180 4.322 4.480 0.037 0.000 0.263 690 M C 2.048 178.663 176.300 0.524 0.000 1.063 690 M CA 1.512 57.130 55.300 0.531 0.000 1.110 690 M CB -0.388 32.503 32.600 0.485 0.000 1.374 690 M HN 0.419 nan 8.290 nan 0.000 0.411 691 W N 0.998 122.512 121.300 0.357 0.000 2.381 691 W HA -0.172 4.511 4.660 0.039 0.000 0.301 691 W C 2.188 178.812 176.519 0.175 0.000 1.205 691 W CA 1.487 58.989 57.345 0.262 0.000 1.285 691 W CB -0.110 29.512 29.460 0.270 0.000 1.133 691 W HN 0.219 nan 8.180 nan 0.000 0.521 692 A N 0.299 123.176 122.820 0.095 0.000 1.940 692 A HA -0.251 4.091 4.320 0.037 0.000 0.219 692 A C 1.817 179.320 177.584 -0.135 0.000 1.176 692 A CA 1.670 53.661 52.037 -0.077 0.000 0.631 692 A CB -1.448 17.591 19.000 0.065 0.000 0.814 692 A HN 0.472 nan 8.150 nan 0.000 0.446 693 F N 1.148 121.008 119.950 -0.150 0.000 2.098 693 F HA -0.154 4.395 4.527 0.037 0.000 0.294 693 F C 2.420 178.004 175.800 -0.361 0.000 1.107 693 F CA 2.093 59.957 58.000 -0.228 0.000 1.234 693 F CB -0.291 38.579 39.000 -0.217 0.000 1.002 693 F HN 0.307 nan 8.300 nan 0.000 0.472 694 M N -0.478 119.008 119.600 -0.190 0.000 2.175 694 M HA -0.041 4.462 4.480 0.037 0.000 0.264 694 M C 2.205 178.169 176.300 -0.560 0.000 1.063 694 M CA 1.859 56.956 55.300 -0.339 0.000 1.119 694 M CB -1.115 31.419 32.600 -0.109 0.000 1.377 694 M HN 0.238 nan 8.290 nan 0.000 0.415 695 S N 0.740 115.892 115.700 -0.913 0.000 2.461 695 S HA -0.066 4.426 4.470 0.037 0.000 0.228 695 S C 2.013 176.310 174.600 -0.506 0.000 1.005 695 S CA 1.008 58.649 58.200 -0.932 0.000 0.942 695 S CB -0.630 61.668 63.200 -1.503 0.000 0.776 695 S HN 0.698 nan 8.310 nan 0.000 0.514 696 S N 1.572 116.999 115.700 -0.456 0.000 2.446 696 S HA 0.153 4.645 4.470 0.037 0.000 0.225 696 S C 1.594 175.990 174.600 -0.342 0.000 1.016 696 S CA -0.211 57.786 58.200 -0.337 0.000 0.943 696 S CB -0.369 62.650 63.200 -0.302 0.000 0.786 696 S HN 0.626 nan 8.310 nan 0.000 0.508 697 R N 1.281 121.518 120.500 -0.438 0.000 2.552 697 R HA 0.191 4.553 4.340 0.037 0.000 0.314 697 R C 1.839 177.980 176.300 -0.264 0.000 1.041 697 R CA 0.321 56.189 56.100 -0.386 0.000 1.076 697 R CB -0.067 29.885 30.300 -0.580 0.000 1.290 697 R HN 0.750 nan 8.270 nan 0.000 0.563 698 Q N 1.338 120.994 119.800 -0.241 0.000 2.197 698 Q HA -0.304 4.058 4.340 0.037 0.000 0.207 698 Q C 1.628 177.575 176.000 -0.088 0.000 0.984 698 Q CA 2.022 57.732 55.803 -0.156 0.000 0.869 698 Q CB -0.372 28.280 28.738 -0.143 0.000 0.906 698 Q HN 0.478 nan 8.270 nan 0.000 0.426 699 Q N 1.067 120.811 119.800 -0.093 0.000 2.170 699 Q HA -0.136 4.226 4.340 0.037 0.000 0.203 699 Q C 1.665 177.629 176.000 -0.060 0.000 0.976 699 Q CA 2.027 57.792 55.803 -0.063 0.000 0.858 699 Q CB -0.359 28.342 28.738 -0.063 0.000 0.907 699 Q HN 0.558 nan 8.270 nan 0.000 0.433 700 T N -2.506 112.001 114.554 -0.078 0.000 3.046 700 T HA 0.396 4.768 4.350 0.037 0.000 0.242 700 T C 2.081 176.754 174.700 -0.045 0.000 1.018 700 T CA 0.218 62.275 62.100 -0.072 0.000 1.131 700 T CB -0.338 68.486 68.868 -0.073 0.000 0.904 700 T HN 0.314 nan 8.240 nan 0.000 0.459 701 A N 1.542 124.347 122.820 -0.025 0.000 1.930 701 A HA 0.347 4.689 4.320 0.037 0.000 0.217 701 A C 1.176 178.848 177.584 0.147 0.000 1.175 701 A CA 0.535 52.634 52.037 0.104 0.000 0.627 701 A CB -0.768 18.203 19.000 -0.048 0.000 0.815 701 A HN 0.538 nan 8.150 nan 0.000 0.443 702 L N 1.205 122.464 121.223 0.060 0.000 2.292 702 L HA 0.431 4.793 4.340 0.037 0.000 0.284 702 L C -0.060 176.855 176.870 0.075 0.000 1.065 702 L CA -0.832 54.069 54.840 0.101 0.000 0.806 702 L CB 1.482 43.599 42.059 0.096 0.000 1.175 702 L HN 0.260 nan 8.230 nan 0.000 0.431 703 V N 0.830 120.804 119.914 0.099 0.000 2.975 703 V HA 0.475 4.618 4.120 0.037 0.000 0.318 703 V C 0.980 177.122 176.094 0.079 0.000 1.077 703 V CA -0.814 61.522 62.300 0.060 0.000 1.000 703 V CB 1.841 33.694 31.823 0.050 0.000 1.066 703 V HN 0.719 nan 8.190 nan 0.000 0.452 704 R N 1.447 121.983 120.500 0.061 0.000 2.115 704 R HA 0.111 4.473 4.340 0.037 0.000 0.226 704 R C -0.035 176.325 176.300 0.099 0.000 1.100 704 R CA 1.558 57.701 56.100 0.073 0.000 0.980 704 R CB -0.124 30.207 30.300 0.052 0.000 0.875 704 R HN 1.022 nan 8.270 nan 0.000 0.445 705 N N -3.100 115.660 118.700 0.101 0.000 2.927 705 N HA 0.102 4.864 4.740 0.037 0.000 0.248 705 N C -0.221 175.364 175.510 0.125 0.000 1.443 705 N CA -0.616 52.511 53.050 0.128 0.000 0.870 705 N CB 0.865 39.415 38.487 0.106 0.000 1.444 705 N HN -0.373 nan 8.380 nan 0.000 0.519 706 S N -0.540 115.247 115.700 0.144 0.000 2.383 706 S HA -0.154 4.339 4.470 0.037 0.000 0.229 706 S C 0.669 175.339 174.600 0.117 0.000 1.030 706 S CA 1.385 59.667 58.200 0.137 0.000 1.002 706 S CB -0.541 62.748 63.200 0.147 0.000 0.829 706 S HN 0.615 nan 8.310 nan 0.000 0.467 707 D N 1.380 121.840 120.400 0.101 0.000 2.116 707 D HA -0.122 4.541 4.640 0.037 0.000 0.193 707 D C 1.963 178.304 176.300 0.068 0.000 0.998 707 D CA 1.070 55.120 54.000 0.083 0.000 0.836 707 D CB -0.332 40.511 40.800 0.073 0.000 0.951 707 D HN 0.513 nan 8.370 nan 0.000 0.449 708 E N -0.013 120.221 120.200 0.057 0.000 2.110 708 E HA -0.086 4.286 4.350 0.037 0.000 0.193 708 E C 2.159 178.767 176.600 0.013 0.000 0.988 708 E CA 0.903 57.319 56.400 0.026 0.000 0.804 708 E CB -0.162 29.549 29.700 0.017 0.000 0.745 708 E HN 0.292 nan 8.360 nan 0.000 0.458 709 G N 1.179 110.017 108.800 0.063 0.000 2.402 709 G HA2 -0.211 3.771 3.960 0.037 0.000 0.216 709 G HA3 -0.211 3.771 3.960 0.037 0.000 0.216 709 G C 1.588 176.572 174.900 0.140 0.000 1.162 709 G CA 0.364 45.528 45.100 0.107 0.000 0.777 709 G HN 0.110 nan 8.290 nan 0.000 0.539 710 I N 0.285 120.932 120.570 0.129 0.000 2.226 710 I HA -0.170 4.022 4.170 0.037 0.000 0.245 710 I C 2.962 179.136 176.117 0.094 0.000 1.100 710 I CA 0.835 62.211 61.300 0.128 0.000 1.374 710 I CB -0.111 37.958 38.000 0.114 0.000 1.057 710 I HN 0.086 nan 8.210 nan 0.000 0.413 711 Q N 0.439 120.275 119.800 0.059 0.000 2.096 711 Q HA -0.182 4.180 4.340 0.037 0.000 0.204 711 Q C 2.365 178.374 176.000 0.015 0.000 0.982 711 Q CA 1.354 57.177 55.803 0.033 0.000 0.850 711 Q CB -0.428 28.320 28.738 0.017 0.000 0.901 711 Q HN 0.344 nan 8.270 nan 0.000 0.422 712 R N 0.129 120.608 120.500 -0.034 0.000 2.073 712 R HA -0.071 4.291 4.340 0.037 0.000 0.234 712 R C 2.380 178.728 176.300 0.081 0.000 1.134 712 R CA 0.789 56.822 56.100 -0.111 0.000 0.952 712 R CB -1.205 28.781 30.300 -0.524 0.000 0.850 712 R HN 0.165 nan 8.270 nan 0.000 0.433 713 V N 1.545 121.592 119.914 0.221 0.000 2.324 713 V HA -0.252 3.890 4.120 0.037 0.000 0.250 713 V C 2.480 178.673 176.094 0.163 0.000 1.060 713 V CA 1.701 64.174 62.300 0.288 0.000 1.042 713 V CB -0.501 31.486 31.823 0.274 0.000 0.650 713 V HN 0.212 nan 8.190 nan 0.000 0.450 714 L N 0.347 121.633 121.223 0.104 0.000 2.044 714 L HA -0.114 4.248 4.340 0.037 0.000 0.205 714 L C 2.609 179.510 176.870 0.052 0.000 1.075 714 L CA 2.086 56.964 54.840 0.064 0.000 0.747 714 L CB -0.847 41.241 42.059 0.049 0.000 0.903 714 L HN 0.574 nan 8.230 nan 0.000 0.435 715 T N -6.051 108.532 114.554 0.048 0.000 3.065 715 T HA 0.087 4.459 4.350 0.037 0.000 0.252 715 T C 0.781 175.508 174.700 0.046 0.000 1.099 715 T CA 0.074 62.196 62.100 0.035 0.000 1.063 715 T CB 0.315 69.194 68.868 0.018 0.000 0.948 715 T HN 0.070 nan 8.240 nan 0.000 0.506 716 T N 1.027 115.626 114.554 0.075 0.000 2.841 716 T HA 0.382 4.754 4.350 0.037 0.000 0.296 716 T C -1.773 173.030 174.700 0.172 0.000 1.166 716 T CA -0.646 61.512 62.100 0.096 0.000 1.007 716 T CB 1.927 70.829 68.868 0.058 0.000 1.253 716 T HN -0.011 nan 8.240 nan 0.000 0.511 717 D N 1.713 122.229 120.400 0.193 0.000 2.508 717 D HA 0.275 4.937 4.640 0.037 0.000 0.224 717 D C -1.371 175.143 176.300 0.357 0.000 1.171 717 D CA 0.270 54.428 54.000 0.263 0.000 1.006 717 D CB -0.601 40.321 40.800 0.203 0.000 1.073 717 D HN 0.386 nan 8.370 nan 0.000 0.513 718 Y N 0.965 121.414 120.300 0.248 0.000 2.513 718 Y HA 0.557 5.129 4.550 0.037 0.000 0.340 718 Y C -1.563 174.466 175.900 0.214 0.000 1.055 718 Y CA -1.046 57.160 58.100 0.176 0.000 1.020 718 Y CB 1.530 40.069 38.460 0.131 0.000 1.301 718 Y HN 0.200 nan 8.280 nan 0.000 0.453 719 A N 6.373 128.952 122.820 -0.401 0.000 2.330 719 A HA 0.646 4.988 4.320 0.037 0.000 0.327 719 A C -1.965 175.349 177.584 -0.451 0.000 1.155 719 A CA -0.815 51.041 52.037 -0.302 0.000 0.803 719 A CB 1.109 19.792 19.000 -0.528 0.000 1.208 719 A HN 0.800 nan 8.150 nan 0.000 0.477 720 L N 3.705 124.878 121.223 -0.084 0.000 2.282 720 L HA 0.368 4.730 4.340 0.037 0.000 0.288 720 L C -0.980 175.895 176.870 0.007 0.000 1.033 720 L CA -0.818 54.033 54.840 0.018 0.000 0.807 720 L CB 1.130 43.325 42.059 0.226 0.000 1.209 720 L HN 0.549 nan 8.230 nan 0.000 0.423 721 L N 6.334 127.554 121.223 -0.005 0.000 2.369 721 L HA 0.342 4.705 4.340 0.037 0.000 0.279 721 L C 0.001 176.913 176.870 0.070 0.000 1.108 721 L CA 0.618 55.471 54.840 0.023 0.000 0.852 721 L CB 0.917 42.981 42.059 0.009 0.000 1.169 721 L HN 0.740 nan 8.230 nan 0.000 0.452 722 M N 2.731 122.365 119.600 0.057 0.000 2.520 722 M HA 0.359 4.861 4.480 0.037 0.000 0.283 722 M C -0.941 175.385 176.300 0.043 0.000 1.237 722 M CA -0.638 54.705 55.300 0.072 0.000 0.885 722 M CB 2.850 35.513 32.600 0.104 0.000 1.727 722 M HN 0.512 nan 8.290 nan 0.000 0.468 723 E N 1.065 121.298 120.200 0.054 0.000 2.373 723 E HA 0.115 4.488 4.350 0.037 0.000 0.267 723 E C 0.769 177.414 176.600 0.075 0.000 1.032 723 E CA 0.169 56.586 56.400 0.030 0.000 0.889 723 E CB 1.003 30.737 29.700 0.056 0.000 0.984 723 E HN 0.755 nan 8.360 nan 0.000 0.425 724 S N 1.395 117.104 115.700 0.016 0.000 2.419 724 S HA -0.192 4.301 4.470 0.037 0.000 0.233 724 S C 1.797 176.464 174.600 0.113 0.000 1.016 724 S CA 1.577 59.800 58.200 0.038 0.000 0.974 724 S CB -0.534 62.650 63.200 -0.027 0.000 0.786 724 S HN 0.664 nan 8.310 nan 0.000 0.492 725 T N -0.377 114.267 114.554 0.149 0.000 2.904 725 T HA 0.072 4.444 4.350 0.037 0.000 0.267 725 T C 1.950 176.984 174.700 0.556 0.000 1.059 725 T CA 1.236 63.511 62.100 0.293 0.000 1.137 725 T CB -0.625 68.416 68.868 0.288 0.000 0.879 725 T HN 0.402 nan 8.240 nan 0.000 0.467 726 S N 1.255 117.215 115.700 0.433 0.000 2.395 726 S HA 0.210 4.703 4.470 0.037 0.000 0.225 726 S C 2.004 176.782 174.600 0.296 0.000 1.027 726 S CA 0.458 58.879 58.200 0.369 0.000 0.965 726 S CB -0.389 62.999 63.200 0.312 0.000 0.812 726 S HN 0.456 nan 8.310 nan 0.000 0.482 727 I N 1.848 122.555 120.570 0.229 0.000 2.151 727 I HA -0.249 3.944 4.170 0.037 0.000 0.243 727 I C 2.691 178.924 176.117 0.194 0.000 1.080 727 I CA 1.485 62.892 61.300 0.178 0.000 1.339 727 I CB -0.461 37.614 38.000 0.124 0.000 1.039 727 I HN 0.398 nan 8.210 nan 0.000 0.409 728 E N 0.616 120.962 120.200 0.243 0.000 2.085 728 E HA -0.301 4.071 4.350 0.037 0.000 0.194 728 E C 2.280 179.061 176.600 0.301 0.000 0.994 728 E CA 1.639 58.198 56.400 0.265 0.000 0.801 728 E CB -0.215 29.665 29.700 0.300 0.000 0.743 728 E HN 0.526 nan 8.360 nan 0.000 0.453 729 Y N 0.545 120.971 120.300 0.210 0.000 2.163 729 Y HA -0.207 4.365 4.550 0.038 0.000 0.288 729 Y C 2.116 178.003 175.900 -0.021 0.000 1.136 729 Y CA 1.575 59.649 58.100 -0.044 0.000 1.147 729 Y CB -0.243 38.004 38.460 -0.355 0.000 0.987 729 Y HN -0.101 nan 8.280 nan 0.000 0.509 730 V N -0.016 119.971 119.914 0.121 0.000 2.270 730 V HA -0.330 3.813 4.120 0.037 0.000 0.245 730 V C 2.581 178.671 176.094 -0.006 0.000 1.043 730 V CA 2.569 64.899 62.300 0.050 0.000 1.014 730 V CB -1.427 30.471 31.823 0.125 0.000 0.645 730 V HN 0.683 nan 8.190 nan 0.000 0.447 731 T N -1.974 112.602 114.554 0.036 0.000 2.833 731 T HA -0.298 4.074 4.350 0.037 0.000 0.269 731 T C 1.758 176.451 174.700 -0.011 0.000 1.054 731 T CA 1.687 63.800 62.100 0.022 0.000 1.135 731 T CB -0.431 68.464 68.868 0.045 0.000 0.869 731 T HN 0.500 nan 8.240 nan 0.000 0.466 732 Q N 0.325 120.106 119.800 -0.032 0.000 2.291 732 Q HA 0.079 4.441 4.340 0.037 0.000 0.205 732 Q C 2.254 178.189 176.000 -0.109 0.000 0.970 732 Q CA 0.897 56.663 55.803 -0.061 0.000 0.876 732 Q CB 0.003 28.694 28.738 -0.078 0.000 0.935 732 Q HN 0.544 nan 8.270 nan 0.000 0.455 733 R N -0.561 119.853 120.500 -0.144 0.000 2.365 733 R HA 0.136 4.498 4.340 0.037 0.000 0.223 733 R C -0.096 176.160 176.300 -0.074 0.000 0.899 733 R CA -0.021 55.993 56.100 -0.143 0.000 1.059 733 R CB 0.686 30.842 30.300 -0.240 0.000 1.086 733 R HN -0.049 nan 8.270 nan 0.000 0.522 734 N N 0.220 118.892 118.700 -0.048 0.000 2.571 734 N HA 0.010 4.773 4.740 0.037 0.000 0.286 734 N C 0.226 175.725 175.510 -0.018 0.000 1.138 734 N CA -0.443 52.592 53.050 -0.025 0.000 0.859 734 N CB 1.147 39.628 38.487 -0.010 0.000 1.414 734 N HN 0.123 nan 8.380 nan 0.000 0.529 735 C N 1.584 120.872 119.300 -0.019 0.000 2.511 735 C HA 0.237 4.719 4.460 0.037 0.000 0.277 735 C C 1.391 176.371 174.990 -0.017 0.000 1.451 735 C CA -0.390 58.618 59.018 -0.015 0.000 1.735 735 C CB -0.872 26.860 27.740 -0.015 0.000 1.704 735 C HN 0.555 nan 8.230 nan 0.000 0.571 736 N N 0.648 119.336 118.700 -0.019 0.000 2.422 736 N HA 0.130 4.892 4.740 0.037 0.000 0.181 736 N C 0.032 175.520 175.510 -0.037 0.000 1.080 736 N CA 0.529 53.561 53.050 -0.030 0.000 0.893 736 N CB 0.181 38.650 38.487 -0.031 0.000 0.973 736 N HN 0.404 nan 8.380 nan 0.000 0.456 737 L N 0.001 121.214 121.223 -0.017 0.000 2.344 737 L HA 0.452 4.814 4.340 0.037 0.000 0.272 737 L C 0.504 177.379 176.870 0.009 0.000 1.035 737 L CA -0.107 54.731 54.840 -0.003 0.000 0.807 737 L CB 1.625 43.699 42.059 0.025 0.000 1.237 737 L HN -0.212 nan 8.230 nan 0.000 0.442 738 T N 0.890 115.459 114.554 0.026 0.000 2.894 738 T HA 0.281 4.654 4.350 0.037 0.000 0.309 738 T C -0.985 173.755 174.700 0.066 0.000 1.208 738 T CA -0.539 61.584 62.100 0.039 0.000 1.016 738 T CB 1.286 70.168 68.868 0.023 0.000 1.192 738 T HN 0.595 nan 8.240 nan 0.000 0.491 739 Q N 2.773 122.609 119.800 0.060 0.000 2.364 739 Q HA 0.337 4.700 4.340 0.037 0.000 0.267 739 Q C -0.687 175.348 176.000 0.058 0.000 0.999 739 Q CA -0.210 55.629 55.803 0.060 0.000 0.886 739 Q CB 0.408 29.174 28.738 0.046 0.000 1.243 739 Q HN 0.482 nan 8.270 nan 0.000 0.415 740 I N 4.024 124.630 120.570 0.060 0.000 2.362 740 I HA 0.397 4.590 4.170 0.037 0.000 0.289 740 I C 0.813 176.945 176.117 0.026 0.000 0.994 740 I CA 0.564 61.896 61.300 0.055 0.000 1.158 740 I CB 0.161 38.204 38.000 0.070 0.000 1.315 740 I HN 0.960 nan 8.210 nan 0.000 0.451 741 G N 5.091 113.904 108.800 0.022 0.000 2.698 741 G HA2 -0.057 3.926 3.960 0.037 0.000 0.233 741 G HA3 -0.057 3.926 3.960 0.037 0.000 0.233 741 G C 0.049 174.954 174.900 0.009 0.000 1.352 741 G CA -0.287 44.822 45.100 0.014 0.000 0.879 741 G HN 0.967 nan 8.290 nan 0.000 0.567 742 G N -1.794 107.009 108.800 0.005 0.000 2.702 742 G HA2 0.675 4.657 3.960 0.037 0.000 0.254 742 G HA3 0.675 4.657 3.960 0.037 0.000 0.254 742 G C -0.492 174.395 174.900 -0.023 0.000 1.380 742 G CA -0.667 44.429 45.100 -0.006 0.000 1.042 742 G HN 0.910 nan 8.290 nan 0.000 0.557 743 L N 0.483 121.682 121.223 -0.041 0.000 2.410 743 L HA 0.275 4.638 4.340 0.037 0.000 0.273 743 L C 1.599 178.417 176.870 -0.087 0.000 1.144 743 L CA 0.074 54.867 54.840 -0.079 0.000 0.863 743 L CB 0.942 42.949 42.059 -0.088 0.000 1.140 743 L HN 0.429 nan 8.230 nan 0.000 0.463 744 I N 1.757 122.235 120.570 -0.154 0.000 2.617 744 I HA -0.124 4.069 4.170 0.037 0.000 0.256 744 I C 0.353 176.323 176.117 -0.244 0.000 1.167 744 I CA 0.747 61.928 61.300 -0.199 0.000 1.469 744 I CB 0.018 37.780 38.000 -0.397 0.000 1.098 744 I HN 0.769 nan 8.210 nan 0.000 0.436 745 D N -1.852 118.366 120.400 -0.303 0.000 2.812 745 D HA 0.353 5.015 4.640 0.037 0.000 0.318 745 D C -0.756 175.437 176.300 -0.179 0.000 1.234 745 D CA -0.673 53.199 54.000 -0.214 0.000 0.989 745 D CB 1.347 41.979 40.800 -0.280 0.000 1.442 745 D HN -0.225 nan 8.370 nan 0.000 0.537 746 S N -1.290 114.323 115.700 -0.145 0.000 2.571 746 S HA 0.705 5.197 4.470 0.037 0.000 0.284 746 S C -1.104 173.390 174.600 -0.176 0.000 1.128 746 S CA -0.627 57.483 58.200 -0.151 0.000 0.970 746 S CB 0.406 63.543 63.200 -0.105 0.000 1.039 746 S HN 0.760 nan 8.310 nan 0.000 0.485 747 K N 2.147 122.409 120.400 -0.230 0.000 2.410 747 K HA 0.723 5.066 4.320 0.037 0.000 0.261 747 K C -0.504 175.891 176.600 -0.342 0.000 0.847 747 K CA -1.075 55.050 56.287 -0.272 0.000 0.673 747 K CB 0.395 32.727 32.500 -0.280 0.000 1.377 747 K HN 0.783 nan 8.250 nan 0.000 0.330 748 G N -0.295 108.263 108.800 -0.403 0.000 2.692 748 G HA2 0.536 4.518 3.960 0.037 0.000 0.291 748 G HA3 0.536 4.518 3.960 0.037 0.000 0.291 748 G C -2.088 172.520 174.900 -0.486 0.000 1.423 748 G CA -0.838 43.980 45.100 -0.471 0.000 0.843 748 G HN 0.381 nan 8.290 nan 0.000 0.486 749 Y N -0.150 119.826 120.300 -0.540 0.000 2.330 749 Y HA 0.588 5.158 4.550 0.034 0.000 0.336 749 Y C 0.980 176.371 175.900 -0.848 0.000 1.036 749 Y CA -0.495 57.199 58.100 -0.678 0.000 1.125 749 Y CB 2.323 40.276 38.460 -0.846 0.000 1.194 749 Y HN 0.730 nan 8.280 nan 0.000 0.469 750 G N 1.294 109.974 108.800 -0.200 0.000 2.658 750 G HA2 0.519 4.502 3.960 0.037 0.000 0.292 750 G HA3 0.519 4.502 3.960 0.037 0.000 0.292 750 G C -1.625 173.556 174.900 0.468 0.000 1.320 750 G CA -0.771 44.380 45.100 0.085 0.000 0.933 750 G HN 0.405 nan 8.290 nan 0.000 0.476 751 V N 0.534 120.735 119.914 0.477 0.000 2.488 751 V HA 0.533 4.675 4.120 0.037 0.000 0.277 751 V C 1.164 177.353 176.094 0.158 0.000 1.046 751 V CA 0.180 62.667 62.300 0.311 0.000 0.986 751 V CB 1.000 32.939 31.823 0.193 0.000 0.989 751 V HN 0.907 nan 8.190 nan 0.000 0.475 752 G N 3.390 112.185 108.800 -0.009 0.000 2.400 752 G HA2 0.654 4.637 3.960 0.037 0.000 0.301 752 G HA3 0.654 4.637 3.960 0.037 0.000 0.301 752 G C -0.144 174.615 174.900 -0.236 0.000 1.154 752 G CA 0.018 44.931 45.100 -0.312 0.000 0.852 752 G HN 0.857 nan 8.290 nan 0.000 0.511 753 T N -0.493 113.888 114.554 -0.289 0.000 2.883 753 T HA 0.686 5.058 4.350 0.037 0.000 0.296 753 T C -3.157 171.383 174.700 -0.267 0.000 1.117 753 T CA -1.863 60.108 62.100 -0.216 0.000 1.006 753 T CB 2.322 71.108 68.868 -0.137 0.000 1.191 753 T HN 0.237 nan 8.240 nan 0.000 0.508 754 P HA 0.225 nan 4.420 nan 0.000 0.267 754 P C -0.026 177.150 177.300 -0.205 0.000 1.200 754 P CA -0.455 62.471 63.100 -0.291 0.000 0.772 754 P CB 0.178 31.553 31.700 -0.542 0.000 0.855 755 I N 2.234 122.717 120.570 -0.144 0.000 2.826 755 I HA 0.095 4.288 4.170 0.037 0.000 0.295 755 I C 1.423 177.496 176.117 -0.073 0.000 1.213 755 I CA 1.940 63.182 61.300 -0.097 0.000 1.436 755 I CB -0.701 37.263 38.000 -0.060 0.000 1.348 755 I HN 0.737 nan 8.210 nan 0.000 0.570 756 G N 3.665 112.421 108.800 -0.074 0.000 2.176 756 G HA2 -0.275 3.707 3.960 0.037 0.000 0.253 756 G HA3 -0.275 3.707 3.960 0.037 0.000 0.253 756 G C 0.529 175.363 174.900 -0.111 0.000 0.979 756 G CA 0.244 45.302 45.100 -0.069 0.000 0.641 756 G HN 0.903 nan 8.290 nan 0.000 0.530 757 S N 1.354 116.965 115.700 -0.149 0.000 2.549 757 S HA 0.423 4.915 4.470 0.037 0.000 0.286 757 S C 0.176 174.638 174.600 -0.230 0.000 1.314 757 S CA -0.114 57.949 58.200 -0.228 0.000 1.062 757 S CB 1.091 64.165 63.200 -0.210 0.000 0.865 757 S HN 0.235 nan 8.310 nan 0.000 0.498 758 P HA -0.021 nan 4.420 nan 0.000 0.233 758 P C 0.342 177.527 177.300 -0.191 0.000 1.167 758 P CA 1.048 63.973 63.100 -0.292 0.000 0.770 758 P CB -0.115 31.361 31.700 -0.373 0.000 0.837 759 Y N -0.873 119.381 120.300 -0.076 0.000 2.510 759 Y HA 0.139 4.707 4.550 0.030 0.000 0.273 759 Y C 2.864 178.728 175.900 -0.059 0.000 1.119 759 Y CA -0.472 57.578 58.100 -0.085 0.000 1.286 759 Y CB -0.272 38.093 38.460 -0.159 0.000 1.061 759 Y HN -0.188 nan 8.280 nan 0.000 0.542 760 R N 1.354 121.884 120.500 0.050 0.000 2.083 760 R HA -0.182 4.181 4.340 0.037 0.000 0.237 760 R C 1.004 177.339 176.300 0.057 0.000 1.137 760 R CA 2.113 58.236 56.100 0.039 0.000 0.951 760 R CB -0.469 29.830 30.300 -0.001 0.000 0.851 760 R HN 0.312 nan 8.270 nan 0.000 0.434 761 D N 0.475 120.902 120.400 0.044 0.000 2.144 761 D HA -0.109 4.554 4.640 0.037 0.000 0.200 761 D C 1.877 178.217 176.300 0.065 0.000 0.978 761 D CA 1.077 55.106 54.000 0.049 0.000 0.833 761 D CB -0.039 40.781 40.800 0.032 0.000 0.961 761 D HN 0.292 nan 8.370 nan 0.000 0.470 762 K N 0.048 120.496 120.400 0.081 0.000 2.097 762 K HA -0.045 4.297 4.320 0.037 0.000 0.205 762 K C 2.199 178.859 176.600 0.100 0.000 1.050 762 K CA 0.493 56.838 56.287 0.097 0.000 0.938 762 K CB 0.031 32.611 32.500 0.132 0.000 0.718 762 K HN 0.135 nan 8.250 nan 0.000 0.442 763 I N 0.661 121.291 120.570 0.101 0.000 2.286 763 I HA -0.241 3.952 4.170 0.037 0.000 0.245 763 I C 2.190 178.369 176.117 0.103 0.000 1.104 763 I CA 1.185 62.545 61.300 0.101 0.000 1.397 763 I CB -0.287 37.765 38.000 0.086 0.000 1.072 763 I HN 0.117 nan 8.210 nan 0.000 0.417 764 T N 1.144 115.756 114.554 0.098 0.000 2.624 764 T HA -0.249 4.123 4.350 0.037 0.000 0.268 764 T C 1.905 176.653 174.700 0.080 0.000 1.041 764 T CA 1.939 64.094 62.100 0.092 0.000 1.159 764 T CB -0.406 68.507 68.868 0.076 0.000 0.863 764 T HN 0.248 nan 8.240 nan 0.000 0.434 765 I N 1.037 121.649 120.570 0.071 0.000 2.163 765 I HA -0.218 3.974 4.170 0.037 0.000 0.243 765 I C 2.908 179.062 176.117 0.061 0.000 1.085 765 I CA 1.251 62.587 61.300 0.060 0.000 1.347 765 I CB -0.531 37.503 38.000 0.056 0.000 1.044 765 I HN 0.220 nan 8.210 nan 0.000 0.408 766 A N 1.050 123.912 122.820 0.069 0.000 1.877 766 A HA -0.189 4.154 4.320 0.037 0.000 0.216 766 A C 2.303 179.925 177.584 0.063 0.000 1.186 766 A CA 1.566 53.640 52.037 0.062 0.000 0.620 766 A CB -0.883 18.159 19.000 0.070 0.000 0.822 766 A HN 0.382 nan 8.150 nan 0.000 0.443 767 I N -0.312 120.309 120.570 0.085 0.000 2.208 767 I HA -0.282 3.910 4.170 0.037 0.000 0.245 767 I C 2.305 178.478 176.117 0.094 0.000 1.097 767 I CA 1.202 62.567 61.300 0.107 0.000 1.363 767 I CB -0.311 37.786 38.000 0.161 0.000 1.051 767 I HN 0.303 nan 8.210 nan 0.000 0.413 768 L N -0.011 121.258 121.223 0.078 0.000 2.141 768 L HA -0.232 4.131 4.340 0.037 0.000 0.209 768 L C 2.653 179.554 176.870 0.053 0.000 1.094 768 L CA 1.236 56.113 54.840 0.062 0.000 0.763 768 L CB -0.606 41.483 42.059 0.051 0.000 0.908 768 L HN 0.352 nan 8.230 nan 0.000 0.437 769 Q N 0.657 120.486 119.800 0.049 0.000 2.084 769 Q HA -0.201 4.162 4.340 0.037 0.000 0.202 769 Q C 2.333 178.359 176.000 0.042 0.000 0.978 769 Q CA 1.510 57.336 55.803 0.040 0.000 0.844 769 Q CB -0.060 28.698 28.738 0.034 0.000 0.898 769 Q HN 0.513 nan 8.270 nan 0.000 0.426 770 L N 0.541 121.793 121.223 0.049 0.000 2.083 770 L HA -0.202 4.160 4.340 0.037 0.000 0.209 770 L C 2.694 179.606 176.870 0.069 0.000 1.083 770 L CA 1.226 56.097 54.840 0.052 0.000 0.752 770 L CB -0.451 41.636 42.059 0.048 0.000 0.899 770 L HN 0.323 nan 8.230 nan 0.000 0.433 771 Q N 0.922 120.768 119.800 0.076 0.000 2.016 771 Q HA -0.264 4.098 4.340 0.037 0.000 0.200 771 Q C 1.982 178.015 176.000 0.055 0.000 0.978 771 Q CA 2.075 57.925 55.803 0.078 0.000 0.833 771 Q CB -0.207 28.577 28.738 0.077 0.000 0.895 771 Q HN 0.385 nan 8.270 nan 0.000 0.427 772 E N 0.588 120.814 120.200 0.043 0.000 2.097 772 E HA -0.223 4.149 4.350 0.037 0.000 0.196 772 E C 1.401 178.019 176.600 0.030 0.000 1.000 772 E CA 1.879 58.297 56.400 0.031 0.000 0.804 772 E CB -0.197 29.519 29.700 0.028 0.000 0.740 772 E HN 0.604 nan 8.360 nan 0.000 0.454 773 E N -1.347 118.875 120.200 0.036 0.000 2.511 773 E HA 0.043 4.415 4.350 0.037 0.000 0.196 773 E C 1.089 177.718 176.600 0.047 0.000 1.066 773 E CA 0.358 56.780 56.400 0.036 0.000 0.871 773 E CB -0.015 29.705 29.700 0.034 0.000 0.863 773 E HN 0.510 nan 8.360 nan 0.000 0.520 774 G N 1.573 110.408 108.800 0.058 0.000 2.184 774 G HA2 -0.384 3.599 3.960 0.037 0.000 0.264 774 G HA3 -0.384 3.599 3.960 0.037 0.000 0.264 774 G C 0.971 175.950 174.900 0.132 0.000 0.975 774 G CA 0.773 45.925 45.100 0.087 0.000 0.642 774 G HN 0.264 nan 8.290 nan 0.000 0.536 775 K N -0.200 120.259 120.400 0.098 0.000 2.148 775 K HA 0.198 4.541 4.320 0.037 0.000 0.204 775 K C 2.503 179.173 176.600 0.117 0.000 1.050 775 K CA 1.148 57.489 56.287 0.090 0.000 0.942 775 K CB -0.174 32.357 32.500 0.052 0.000 0.724 775 K HN 0.475 nan 8.250 nan 0.000 0.446 776 L N -0.074 121.236 121.223 0.146 0.000 2.131 776 L HA -0.202 4.161 4.340 0.037 0.000 0.210 776 L C 2.538 179.551 176.870 0.239 0.000 1.092 776 L CA 1.242 56.206 54.840 0.208 0.000 0.759 776 L CB -0.521 41.672 42.059 0.223 0.000 0.903 776 L HN 0.287 nan 8.230 nan 0.000 0.435 777 H N 0.267 119.404 119.070 0.112 0.000 2.299 777 H HA -0.140 4.437 4.556 0.035 0.000 0.302 777 H C 2.326 177.715 175.328 0.103 0.000 1.078 777 H CA 1.783 57.881 56.048 0.083 0.000 1.323 777 H CB -0.007 29.784 29.762 0.047 0.000 1.381 777 H HN 0.083 nan 8.280 nan 0.000 0.498 778 M N -0.526 119.093 119.600 0.031 0.000 2.149 778 M HA -0.197 4.305 4.480 0.037 0.000 0.261 778 M C 2.408 178.737 176.300 0.048 0.000 1.064 778 M CA 1.808 57.105 55.300 -0.004 0.000 1.102 778 M CB -0.182 32.453 32.600 0.060 0.000 1.369 778 M HN 0.373 nan 8.290 nan 0.000 0.408 779 M N -0.387 119.303 119.600 0.149 0.000 2.086 779 M HA -0.205 4.297 4.480 0.037 0.000 0.261 779 M C 2.256 178.904 176.300 0.580 0.000 1.067 779 M CA 1.594 57.083 55.300 0.314 0.000 1.116 779 M CB -0.435 32.269 32.600 0.174 0.000 1.348 779 M HN 0.090 nan 8.290 nan 0.000 0.407 780 K N 0.668 121.335 120.400 0.446 0.000 2.009 780 K HA -0.181 4.161 4.320 0.037 0.000 0.210 780 K C 1.837 178.573 176.600 0.227 0.000 1.049 780 K CA 1.520 57.939 56.287 0.220 0.000 0.929 780 K CB -0.099 32.306 32.500 -0.159 0.000 0.714 780 K HN 0.078 nan 8.250 nan 0.000 0.440 781 E N 0.964 121.163 120.200 -0.001 0.000 2.070 781 E HA -0.256 4.116 4.350 0.037 0.000 0.197 781 E C 1.912 178.561 176.600 0.081 0.000 1.004 781 E CA 1.408 57.805 56.400 -0.005 0.000 0.805 781 E CB -0.306 29.295 29.700 -0.166 0.000 0.744 781 E HN 0.417 nan 8.360 nan 0.000 0.451 782 K N -0.475 119.941 120.400 0.027 0.000 2.059 782 K HA -0.198 4.145 4.320 0.037 0.000 0.212 782 K C 2.018 178.487 176.600 -0.218 0.000 1.050 782 K CA 1.952 58.139 56.287 -0.167 0.000 0.927 782 K CB -0.268 32.036 32.500 -0.326 0.000 0.714 782 K HN 0.147 nan 8.250 nan 0.000 0.447 783 W N -1.012 120.481 121.300 0.322 0.000 2.640 783 W HA 0.073 4.753 4.660 0.034 0.000 0.268 783 W C 2.049 178.722 176.519 0.256 0.000 1.263 783 W CA -0.477 57.030 57.345 0.271 0.000 1.344 783 W CB -0.067 29.555 29.460 0.270 0.000 1.093 783 W HN 0.177 nan 8.180 nan 0.000 0.603 784 W N 0.332 121.797 121.300 0.274 0.000 2.560 784 W HA -0.035 4.650 4.660 0.041 0.000 0.303 784 W C 2.096 178.675 176.519 0.100 0.000 1.151 784 W CA 0.747 58.240 57.345 0.247 0.000 1.426 784 W CB -0.431 29.124 29.460 0.158 0.000 1.135 784 W HN -0.222 nan 8.180 nan 0.000 0.522 785 R N -0.636 120.024 120.500 0.268 0.000 2.087 785 R HA 0.092 4.454 4.340 0.037 0.000 0.216 785 R C 1.864 178.191 176.300 0.045 0.000 1.114 785 R CA 1.161 57.332 56.100 0.118 0.000 1.002 785 R CB -1.032 29.325 30.300 0.095 0.000 0.903 785 R HN -0.015 nan 8.270 nan 0.000 0.445 786 G N 0.729 109.544 108.800 0.026 0.000 4.084 786 G HA2 0.038 4.020 3.960 0.037 0.000 0.293 786 G HA3 0.038 4.020 3.960 0.037 0.000 0.293 786 G C -0.669 174.186 174.900 -0.075 0.000 1.303 786 G CA -0.534 44.547 45.100 -0.032 0.000 1.289 786 G HN 0.221 nan 8.290 nan 0.000 0.609 787 N N 0.902 119.589 118.700 -0.023 0.000 2.292 787 N HA 0.305 5.068 4.740 0.037 0.000 0.258 787 N C 0.885 176.327 175.510 -0.113 0.000 1.261 787 N CA 1.353 54.398 53.050 -0.008 0.000 0.845 787 N CB 0.300 38.876 38.487 0.147 0.000 1.064 787 N HN 0.529 nan 8.380 nan 0.000 0.471 788 G N 1.286 109.876 108.800 -0.351 0.000 2.422 788 G HA2 -0.133 3.849 3.960 0.037 0.000 0.607 788 G HA3 -0.133 3.849 3.960 0.037 0.000 0.607 788 G C -0.882 173.721 174.900 -0.496 0.000 1.270 788 G CA -0.658 44.270 45.100 -0.286 0.000 0.992 788 G HN 0.743 nan 8.290 nan 0.000 0.499 789 C N 0.000 119.177 119.300 -0.205 0.000 2.653 789 C HA 0.000 4.482 4.460 0.037 0.000 0.325 789 C CA 0.000 58.931 59.018 -0.144 0.000 1.963 789 C CB 0.000 27.719 27.740 -0.035 0.000 2.134 789 C HN 0.000 nan 8.230 nan 0.000 0.568