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 1ldk_1_B DATA FIRST_RESID 411 DATA SEQUENCE MAQSSSKSPE LLARYCDSLL KKSSKNPEEA ELEDTLNQVM VVFKYIEDKD DATA SEQUENCE VFQKFYAKML AKRLVHQNSA SDDAEASMIS KLKQACGFEY TSKLQRMFQD DATA SEQUENCE IGVSKDLNEQ FKKHLTNSEP LDLDFSIQVL SSGSWPFQQS CTFALPSELE DATA SEQUENCE RSYQRFTAFY ASRHSGRKLT WLYQLSKGEL VTNCFKNRYT LQASTFQMAI DATA SEQUENCE LLQYNTEDAY TVQQLTDSTQ IKMDILAQVL QILLKSKLLV LEDENANVDE DATA SEQUENCE VELKPDTLIK LYLGYKNKKL RVNINVPMKT EQKQEQETTH KNIEEDRKLL DATA SEQUENCE IQAAIVRIMK MRKVLKHQQL LGEVLTQLSS RFKPRVPVIK KCIDILIEKE DATA SEQUENCE YLERVDGEKD TYSYLA 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 411 M HA 0.000 nan 4.480 nan 0.000 0.227 411 M C 0.000 176.302 176.300 0.004 0.000 1.140 411 M CA 0.000 55.303 55.300 0.005 0.000 0.988 411 M CB 0.000 32.603 32.600 0.005 0.000 1.302 412 A N 1.461 124.283 122.820 0.003 0.000 2.346 412 A HA 0.262 4.582 4.320 -0.000 0.000 0.252 412 A C 0.387 177.977 177.584 0.011 0.000 1.089 412 A CA 0.104 52.138 52.037 -0.004 0.000 0.797 412 A CB 0.099 19.085 19.000 -0.024 0.000 1.047 412 A HN 0.488 nan 8.150 nan 0.000 0.494 413 Q N 1.342 121.150 119.800 0.014 0.000 3.107 413 Q HA 0.120 4.460 4.340 -0.000 0.000 0.268 413 Q C -0.677 175.355 176.000 0.053 0.000 1.382 413 Q CA 0.485 56.305 55.803 0.027 0.000 0.927 413 Q CB -0.615 28.137 28.738 0.023 0.000 1.755 413 Q HN 0.516 nan 8.270 nan 0.000 0.545 414 S N 0.748 116.482 115.700 0.056 0.000 2.552 414 S HA 0.388 4.858 4.470 -0.000 0.000 0.314 414 S C -0.029 174.600 174.600 0.049 0.000 1.099 414 S CA -0.427 57.821 58.200 0.080 0.000 1.070 414 S CB 1.427 64.697 63.200 0.116 0.000 0.998 414 S HN 0.430 nan 8.310 nan 0.000 0.474 415 S N 2.703 118.429 115.700 0.044 0.000 2.578 415 S HA 0.197 4.667 4.470 -0.000 0.000 0.231 415 S C 0.629 175.245 174.600 0.026 0.000 0.994 415 S CA 0.278 58.495 58.200 0.028 0.000 0.956 415 S CB -0.039 63.175 63.200 0.024 0.000 0.870 415 S HN 0.777 nan 8.310 nan 0.000 0.494 416 S N -0.200 115.519 115.700 0.033 0.000 2.941 416 S HA 0.375 4.845 4.470 -0.000 0.000 0.251 416 S C 0.678 175.283 174.600 0.007 0.000 1.029 416 S CA -0.528 57.687 58.200 0.025 0.000 1.062 416 S CB 0.591 63.807 63.200 0.028 0.000 0.977 416 S HN 0.181 nan 8.310 nan 0.000 0.552 417 K N 2.375 122.784 120.400 0.015 0.000 2.228 417 K HA 0.182 4.501 4.320 -0.000 0.000 0.202 417 K C 2.032 178.612 176.600 -0.034 0.000 1.051 417 K CA 1.330 57.614 56.287 -0.005 0.000 0.960 417 K CB -0.599 31.916 32.500 0.025 0.000 0.743 417 K HN 0.323 nan 8.250 nan 0.000 0.458 418 S N 1.165 116.860 115.700 -0.009 0.000 2.359 418 S HA -0.069 4.401 4.470 -0.000 0.000 0.222 418 S C -0.874 173.737 174.600 0.018 0.000 1.038 418 S CA 1.638 59.839 58.200 0.001 0.000 1.051 418 S CB -1.079 62.124 63.200 0.006 0.000 0.944 418 S HN 0.343 nan 8.310 nan 0.000 0.433 419 P HA -0.126 nan 4.420 nan 0.000 0.221 419 P C 1.273 178.643 177.300 0.116 0.000 1.145 419 P CA 1.370 64.547 63.100 0.130 0.000 0.795 419 P CB -0.179 31.614 31.700 0.155 0.000 0.775 420 E N -0.569 119.554 120.200 -0.128 0.000 2.152 420 E HA -0.103 4.247 4.350 -0.000 0.000 0.192 420 E C 1.973 178.495 176.600 -0.130 0.000 0.983 420 E CA 0.478 56.632 56.400 -0.411 0.000 0.818 420 E CB -0.217 29.124 29.700 -0.599 0.000 0.758 420 E HN 0.013 nan 8.360 nan 0.000 0.467 421 L N 1.053 122.264 121.223 -0.020 0.000 2.023 421 L HA -0.128 4.212 4.340 -0.000 0.000 0.205 421 L C 2.498 179.459 176.870 0.152 0.000 1.073 421 L CA 1.163 56.029 54.840 0.044 0.000 0.745 421 L CB -1.385 40.684 42.059 0.017 0.000 0.900 421 L HN 0.384 nan 8.230 nan 0.000 0.435 422 L N -0.015 121.321 121.223 0.189 0.000 2.189 422 L HA -0.235 4.105 4.340 -0.000 0.000 0.214 422 L C 2.445 179.640 176.870 0.541 0.000 1.097 422 L CA 1.694 56.701 54.840 0.279 0.000 0.764 422 L CB -0.448 41.683 42.059 0.121 0.000 0.900 422 L HN 0.265 nan 8.230 nan 0.000 0.436 423 A N -0.805 122.332 122.820 0.527 0.000 1.898 423 A HA -0.120 4.200 4.320 -0.000 0.000 0.214 423 A C 2.255 179.966 177.584 0.212 0.000 1.183 423 A CA 0.598 52.832 52.037 0.328 0.000 0.622 423 A CB -0.298 18.686 19.000 -0.028 0.000 0.824 423 A HN 0.288 nan 8.150 nan 0.000 0.444 424 R N -1.783 118.823 120.500 0.176 0.000 2.119 424 R HA -0.008 4.332 4.340 -0.000 0.000 0.222 424 R C 1.922 178.343 176.300 0.202 0.000 1.088 424 R CA 0.919 57.097 56.100 0.130 0.000 0.984 424 R CB -0.723 29.636 30.300 0.099 0.000 0.884 424 R HN 0.803 nan 8.270 nan 0.000 0.447 425 Y N 0.153 120.501 120.300 0.080 0.000 2.139 425 Y HA -0.401 4.149 4.550 -0.000 0.000 0.282 425 Y C 2.405 178.346 175.900 0.068 0.000 1.179 425 Y CA 1.245 59.386 58.100 0.069 0.000 1.161 425 Y CB 0.008 38.513 38.460 0.075 0.000 0.970 425 Y HN 0.054 nan 8.280 nan 0.000 0.511 426 C N -0.007 119.356 119.300 0.104 0.000 2.486 426 C HA -0.119 4.341 4.460 -0.000 0.000 0.279 426 C C 2.386 177.337 174.990 -0.065 0.000 1.302 426 C CA 1.248 60.215 59.018 -0.084 0.000 1.720 426 C CB -1.065 26.755 27.740 0.133 0.000 2.030 426 C HN 0.706 nan 8.230 nan 0.000 0.490 427 D N 0.633 121.022 120.400 -0.018 0.000 2.157 427 D HA -0.189 4.451 4.640 -0.000 0.000 0.191 427 D C 2.212 178.497 176.300 -0.025 0.000 1.004 427 D CA 2.120 56.090 54.000 -0.050 0.000 0.854 427 D CB -0.233 40.547 40.800 -0.033 0.000 0.936 427 D HN 0.425 nan 8.370 nan 0.000 0.446 428 S N -1.246 114.471 115.700 0.027 0.000 2.368 428 S HA -0.100 4.370 4.470 -0.000 0.000 0.225 428 S C 2.164 176.762 174.600 -0.003 0.000 1.030 428 S CA 1.051 59.281 58.200 0.051 0.000 0.999 428 S CB -0.430 62.867 63.200 0.162 0.000 0.844 428 S HN 0.393 nan 8.310 nan 0.000 0.459 429 L N 0.555 121.724 121.223 -0.090 0.000 2.141 429 L HA -0.048 4.292 4.340 -0.000 0.000 0.209 429 L C 2.035 178.851 176.870 -0.089 0.000 1.094 429 L CA 0.680 55.439 54.840 -0.134 0.000 0.763 429 L CB -0.377 41.505 42.059 -0.296 0.000 0.908 429 L HN 0.370 nan 8.230 nan 0.000 0.437 430 L N -0.832 120.340 121.223 -0.085 0.000 2.356 430 L HA 0.122 4.462 4.340 -0.000 0.000 0.193 430 L C 1.014 177.857 176.870 -0.045 0.000 1.087 430 L CA 0.601 55.399 54.840 -0.069 0.000 0.817 430 L CB -1.032 40.971 42.059 -0.092 0.000 1.035 430 L HN 0.082 nan 8.230 nan 0.000 0.482 431 K N 1.459 121.830 120.400 -0.048 0.000 2.579 431 K HA -0.223 4.097 4.320 -0.000 0.000 0.267 431 K C 0.285 176.879 176.600 -0.011 0.000 1.011 431 K CA 0.451 56.721 56.287 -0.029 0.000 1.078 431 K CB 0.041 32.526 32.500 -0.025 0.000 0.782 431 K HN -0.092 nan 8.250 nan 0.000 0.468 432 K N 2.055 122.456 120.400 0.001 0.000 2.404 432 K HA -0.109 4.211 4.320 -0.000 0.000 0.271 432 K C 0.016 176.621 176.600 0.009 0.000 1.130 432 K CA 0.579 56.873 56.287 0.010 0.000 1.181 432 K CB 0.120 32.630 32.500 0.018 0.000 0.840 432 K HN 0.467 nan 8.250 nan 0.000 0.483 433 S N 2.619 118.324 115.700 0.009 0.000 2.610 433 S HA 0.137 4.607 4.470 -0.000 0.000 0.273 433 S C 1.106 175.715 174.600 0.014 0.000 1.274 433 S CA -0.449 57.758 58.200 0.011 0.000 1.023 433 S CB 1.091 64.296 63.200 0.010 0.000 0.962 433 S HN 0.655 nan 8.310 nan 0.000 0.523 434 S N 2.479 118.189 115.700 0.016 0.000 2.392 434 S HA -0.088 4.382 4.470 -0.000 0.000 0.232 434 S C 1.174 175.783 174.600 0.015 0.000 1.041 434 S CA 1.352 59.562 58.200 0.017 0.000 1.026 434 S CB -0.162 63.049 63.200 0.018 0.000 0.845 434 S HN 0.557 nan 8.310 nan 0.000 0.465 435 K N 0.461 120.869 120.400 0.014 0.000 2.221 435 K HA 0.384 4.704 4.320 -0.000 0.000 0.294 435 K C -0.150 176.457 176.600 0.012 0.000 0.960 435 K CA -0.333 55.962 56.287 0.013 0.000 1.024 435 K CB -0.266 32.241 32.500 0.012 0.000 3.406 435 K HN 0.405 nan 8.250 nan 0.000 1.152 436 N N 0.244 118.950 118.700 0.011 0.000 2.469 436 N HA 0.496 5.236 4.740 -0.000 0.000 0.286 436 N C -2.859 172.655 175.510 0.007 0.000 1.275 436 N CA -1.059 51.997 53.050 0.009 0.000 0.790 436 N CB 1.129 39.622 38.487 0.010 0.000 1.446 436 N HN -0.038 nan 8.380 nan 0.000 0.501 437 P HA 0.219 nan 4.420 nan 0.000 0.281 437 P C -1.018 176.283 177.300 0.002 0.000 1.249 437 P CA -0.233 62.867 63.100 0.001 0.000 0.810 437 P CB 0.542 32.238 31.700 -0.007 0.000 1.008 438 E N 1.315 121.517 120.200 0.003 0.000 2.290 438 E HA -0.022 4.328 4.350 -0.000 0.000 0.277 438 E C 0.923 177.522 176.600 -0.001 0.000 1.035 438 E CA -0.147 56.254 56.400 0.003 0.000 0.873 438 E CB 0.866 30.569 29.700 0.005 0.000 1.029 438 E HN 0.503 nan 8.360 nan 0.000 0.419 439 E N 3.556 123.756 120.200 -0.000 0.000 2.094 439 E HA -0.378 3.972 4.350 -0.000 0.000 0.232 439 E C 1.796 178.392 176.600 -0.007 0.000 1.055 439 E CA 2.096 58.494 56.400 -0.003 0.000 0.923 439 E CB -0.123 29.577 29.700 0.000 0.000 0.815 439 E HN 0.658 nan 8.360 nan 0.000 0.502 440 A N 0.738 123.555 122.820 -0.004 0.000 1.903 440 A HA -0.328 3.992 4.320 -0.000 0.000 0.219 440 A C 2.034 179.614 177.584 -0.007 0.000 1.191 440 A CA 2.439 54.473 52.037 -0.005 0.000 0.638 440 A CB -0.979 18.020 19.000 -0.002 0.000 0.823 440 A HN 0.567 nan 8.150 nan 0.000 0.451 441 E N -0.185 120.013 120.200 -0.004 0.000 2.045 441 E HA -0.248 4.102 4.350 -0.000 0.000 0.212 441 E C 1.756 178.349 176.600 -0.011 0.000 1.039 441 E CA 1.899 58.298 56.400 -0.002 0.000 0.860 441 E CB -0.674 29.028 29.700 0.003 0.000 0.776 441 E HN 0.410 nan 8.360 nan 0.000 0.467 442 L N 0.912 122.124 121.223 -0.019 0.000 1.956 442 L HA -0.234 4.106 4.340 -0.000 0.000 0.216 442 L C 2.465 179.307 176.870 -0.046 0.000 1.073 442 L CA 2.797 57.614 54.840 -0.038 0.000 0.762 442 L CB -1.202 40.833 42.059 -0.040 0.000 0.889 442 L HN 0.399 nan 8.230 nan 0.000 0.433 443 E N -0.121 120.057 120.200 -0.037 0.000 2.055 443 E HA -0.348 4.002 4.350 -0.000 0.000 0.209 443 E C 1.989 178.567 176.600 -0.035 0.000 1.036 443 E CA 2.221 58.599 56.400 -0.038 0.000 0.849 443 E CB -0.780 28.904 29.700 -0.026 0.000 0.767 443 E HN 0.636 nan 8.360 nan 0.000 0.461 444 D N -1.394 118.994 120.400 -0.021 0.000 2.133 444 D HA -0.153 4.487 4.640 -0.000 0.000 0.195 444 D C 1.799 178.090 176.300 -0.015 0.000 0.997 444 D CA 2.017 56.008 54.000 -0.015 0.000 0.840 444 D CB -0.439 40.358 40.800 -0.006 0.000 0.947 444 D HN 0.312 nan 8.370 nan 0.000 0.452 445 T N 0.305 114.848 114.554 -0.018 0.000 2.746 445 T HA -0.098 4.252 4.350 -0.000 0.000 0.267 445 T C 1.770 176.442 174.700 -0.046 0.000 1.039 445 T CA 0.462 62.552 62.100 -0.015 0.000 1.142 445 T CB -0.095 68.760 68.868 -0.022 0.000 0.866 445 T HN 0.116 nan 8.240 nan 0.000 0.444 446 L N 1.880 123.057 121.223 -0.077 0.000 2.083 446 L HA -0.067 4.273 4.340 -0.000 0.000 0.209 446 L C 2.363 179.187 176.870 -0.076 0.000 1.083 446 L CA 1.477 56.257 54.840 -0.100 0.000 0.752 446 L CB -1.522 40.476 42.059 -0.102 0.000 0.899 446 L HN 0.285 nan 8.230 nan 0.000 0.433 447 N N -0.011 118.657 118.700 -0.054 0.000 2.104 447 N HA -0.213 4.527 4.740 -0.000 0.000 0.190 447 N C 1.838 177.328 175.510 -0.033 0.000 1.024 447 N CA 1.090 54.113 53.050 -0.045 0.000 0.853 447 N CB -0.101 38.367 38.487 -0.032 0.000 1.008 447 N HN 0.470 nan 8.380 nan 0.000 0.424 448 Q N 0.388 120.181 119.800 -0.011 0.000 2.014 448 Q HA -0.133 4.207 4.340 -0.000 0.000 0.207 448 Q C 2.119 178.134 176.000 0.024 0.000 0.993 448 Q CA 1.539 57.353 55.803 0.019 0.000 0.850 448 Q CB -0.319 28.455 28.738 0.059 0.000 0.916 448 Q HN 0.160 nan 8.270 nan 0.000 0.417 449 V N 0.884 120.814 119.914 0.027 0.000 2.370 449 V HA -0.320 3.800 4.120 -0.000 0.000 0.252 449 V C 2.296 178.370 176.094 -0.033 0.000 1.068 449 V CA 1.555 63.871 62.300 0.028 0.000 1.061 449 V CB -0.477 31.328 31.823 -0.031 0.000 0.656 449 V HN 0.429 nan 8.190 nan 0.000 0.455 450 M N -1.192 118.372 119.600 -0.060 0.000 2.156 450 M HA -0.068 4.412 4.480 -0.000 0.000 0.264 450 M C 2.308 178.588 176.300 -0.034 0.000 1.067 450 M CA 1.392 56.666 55.300 -0.044 0.000 1.131 450 M CB -1.062 31.497 32.600 -0.069 0.000 1.368 450 M HN 0.278 nan 8.290 nan 0.000 0.416 451 V N 0.058 119.933 119.914 -0.065 0.000 2.392 451 V HA -0.240 3.879 4.120 -0.000 0.000 0.249 451 V C 2.479 178.478 176.094 -0.159 0.000 1.059 451 V CA 1.454 63.673 62.300 -0.134 0.000 1.051 451 V CB -0.320 31.460 31.823 -0.072 0.000 0.658 451 V HN 0.208 nan 8.190 nan 0.000 0.455 452 V N -0.459 119.440 119.914 -0.025 0.000 2.343 452 V HA -0.265 3.855 4.120 -0.000 0.000 0.247 452 V C 2.098 178.188 176.094 -0.006 0.000 1.051 452 V CA 2.647 64.975 62.300 0.046 0.000 1.036 452 V CB -0.759 31.101 31.823 0.062 0.000 0.654 452 V HN 0.698 nan 8.190 nan 0.000 0.451 453 F N 1.822 121.640 119.950 -0.219 0.000 2.149 453 F HA 0.003 4.530 4.527 -0.000 0.000 0.294 453 F C 1.938 177.614 175.800 -0.207 0.000 1.095 453 F CA 1.173 58.987 58.000 -0.310 0.000 1.276 453 F CB -0.478 38.242 39.000 -0.467 0.000 1.023 453 F HN 0.003 nan 8.300 nan 0.000 0.480 454 K N -0.268 119.867 120.400 -0.442 0.000 2.732 454 K HA -0.162 4.158 4.320 -0.000 0.000 0.206 454 K C 0.342 176.698 176.600 -0.408 0.000 0.992 454 K CA 0.988 56.963 56.287 -0.519 0.000 1.035 454 K CB -0.695 31.613 32.500 -0.320 0.000 0.843 454 K HN 0.546 nan 8.250 nan 0.000 0.488 455 Y N -0.952 119.158 120.300 -0.317 0.000 2.435 455 Y HA 0.162 4.712 4.550 -0.000 0.000 0.270 455 Y C 0.373 176.142 175.900 -0.218 0.000 1.093 455 Y CA -1.100 56.878 58.100 -0.204 0.000 1.226 455 Y CB 0.851 39.234 38.460 -0.130 0.000 1.289 455 Y HN -0.062 nan 8.280 nan 0.000 0.529 456 I N 2.277 122.752 120.570 -0.158 0.000 2.828 456 I HA -0.183 3.986 4.170 -0.000 0.000 0.292 456 I C 1.468 177.519 176.117 -0.111 0.000 1.206 456 I CA 0.839 62.053 61.300 -0.144 0.000 1.420 456 I CB 0.467 38.342 38.000 -0.207 0.000 1.368 456 I HN 0.296 nan 8.210 nan 0.000 0.556 457 E N 4.043 124.219 120.200 -0.040 0.000 2.012 457 E HA -0.200 4.150 4.350 -0.000 0.000 0.197 457 E C 0.089 176.698 176.600 0.014 0.000 1.007 457 E CA 1.431 57.822 56.400 -0.015 0.000 0.816 457 E CB 0.202 29.904 29.700 0.005 0.000 0.762 457 E HN 0.590 nan 8.360 nan 0.000 0.451 458 D N 0.729 121.165 120.400 0.061 0.000 2.767 458 D HA 0.061 4.701 4.640 -0.000 0.000 0.241 458 D C -0.186 176.209 176.300 0.159 0.000 1.187 458 D CA 0.076 54.158 54.000 0.137 0.000 0.999 458 D CB 0.597 41.495 40.800 0.162 0.000 1.042 458 D HN 0.145 nan 8.370 nan 0.000 0.510 459 K N 0.631 121.095 120.400 0.107 0.000 2.640 459 K HA -0.121 4.199 4.320 -0.000 0.000 0.193 459 K C 1.180 177.997 176.600 0.362 0.000 1.036 459 K CA 0.590 57.000 56.287 0.204 0.000 0.962 459 K CB 0.219 32.755 32.500 0.060 0.000 0.791 459 K HN 0.386 nan 8.250 nan 0.000 0.491 460 D N -0.238 120.346 120.400 0.307 0.000 2.305 460 D HA -0.076 4.564 4.640 -0.000 0.000 0.206 460 D C 1.636 178.122 176.300 0.311 0.000 0.974 460 D CA 0.435 54.632 54.000 0.328 0.000 0.871 460 D CB -0.006 41.046 40.800 0.419 0.000 0.947 460 D HN -0.019 nan 8.370 nan 0.000 0.516 461 V N 0.472 120.559 119.914 0.288 0.000 2.379 461 V HA -0.097 4.023 4.120 -0.000 0.000 0.243 461 V C 2.229 178.516 176.094 0.322 0.000 1.035 461 V CA 0.979 63.441 62.300 0.271 0.000 1.035 461 V CB -0.808 31.104 31.823 0.147 0.000 0.673 461 V HN 0.071 nan 8.190 nan 0.000 0.457 462 F N 1.088 121.148 119.950 0.182 0.000 2.202 462 F HA -0.260 4.267 4.527 -0.000 0.000 0.301 462 F C 2.475 178.391 175.800 0.193 0.000 1.082 462 F CA 2.213 60.305 58.000 0.154 0.000 1.313 462 F CB -0.278 38.834 39.000 0.186 0.000 1.024 462 F HN 0.207 nan 8.300 nan 0.000 0.495 463 Q N 0.619 120.633 119.800 0.357 0.000 2.014 463 Q HA -0.289 4.051 4.340 -0.000 0.000 0.207 463 Q C 2.185 178.311 176.000 0.210 0.000 0.993 463 Q CA 2.454 58.498 55.803 0.400 0.000 0.850 463 Q CB -0.196 28.826 28.738 0.474 0.000 0.916 463 Q HN 0.450 nan 8.270 nan 0.000 0.417 464 K N -0.742 119.777 120.400 0.198 0.000 2.044 464 K HA -0.066 4.254 4.320 -0.000 0.000 0.204 464 K C 2.028 178.648 176.600 0.033 0.000 1.049 464 K CA 1.195 57.533 56.287 0.085 0.000 0.945 464 K CB -0.159 32.366 32.500 0.042 0.000 0.724 464 K HN 0.142 nan 8.250 nan 0.000 0.440 465 F N 0.217 120.108 119.950 -0.099 0.000 2.134 465 F HA -0.207 4.320 4.527 -0.000 0.000 0.299 465 F C 2.291 177.961 175.800 -0.216 0.000 1.097 465 F CA 1.182 59.104 58.000 -0.129 0.000 1.264 465 F CB -0.624 38.315 39.000 -0.103 0.000 1.001 465 F HN 0.065 nan 8.300 nan 0.000 0.479 466 Y N 0.473 120.631 120.300 -0.238 0.000 2.219 466 Y HA -0.359 4.191 4.550 -0.000 0.000 0.283 466 Y C 2.208 177.925 175.900 -0.304 0.000 1.191 466 Y CA 1.372 59.202 58.100 -0.450 0.000 1.199 466 Y CB -0.518 37.448 38.460 -0.823 0.000 0.972 466 Y HN 0.022 nan 8.280 nan 0.000 0.527 467 A N -0.383 122.292 122.820 -0.241 0.000 1.903 467 A HA -0.047 4.273 4.320 -0.000 0.000 0.213 467 A C 2.157 179.543 177.584 -0.330 0.000 1.185 467 A CA 1.022 52.883 52.037 -0.295 0.000 0.628 467 A CB -0.323 18.568 19.000 -0.180 0.000 0.830 467 A HN 0.399 nan 8.150 nan 0.000 0.446 468 K N -0.639 119.595 120.400 -0.276 0.000 2.280 468 K HA -0.069 4.251 4.320 -0.000 0.000 0.202 468 K C 1.746 178.213 176.600 -0.220 0.000 1.047 468 K CA 1.028 57.152 56.287 -0.271 0.000 0.942 468 K CB -0.202 32.139 32.500 -0.265 0.000 0.739 468 K HN 0.385 nan 8.250 nan 0.000 0.457 469 M N 0.347 119.793 119.600 -0.256 0.000 2.134 469 M HA -0.060 4.419 4.480 -0.000 0.000 0.262 469 M C 2.341 178.479 176.300 -0.271 0.000 1.076 469 M CA 1.177 56.332 55.300 -0.242 0.000 1.143 469 M CB -0.859 31.558 32.600 -0.305 0.000 1.346 469 M HN 0.166 nan 8.290 nan 0.000 0.421 470 L N 0.638 121.614 121.223 -0.412 0.000 2.056 470 L HA -0.072 4.268 4.340 -0.000 0.000 0.207 470 L C 2.515 179.260 176.870 -0.210 0.000 1.078 470 L CA 1.537 56.163 54.840 -0.356 0.000 0.749 470 L CB -0.512 41.245 42.059 -0.503 0.000 0.901 470 L HN 0.238 nan 8.230 nan 0.000 0.433 471 A N -0.009 122.659 122.820 -0.252 0.000 1.948 471 A HA -0.275 4.045 4.320 -0.000 0.000 0.220 471 A C 2.324 180.139 177.584 0.385 0.000 1.177 471 A CA 2.280 54.237 52.037 -0.133 0.000 0.636 471 A CB -0.473 18.302 19.000 -0.376 0.000 0.815 471 A HN 0.558 nan 8.150 nan 0.000 0.449 472 K N -1.352 119.171 120.400 0.205 0.000 2.099 472 K HA 0.047 4.367 4.320 -0.000 0.000 0.203 472 K C 2.293 178.906 176.600 0.021 0.000 1.047 472 K CA 0.632 57.030 56.287 0.185 0.000 0.963 472 K CB -0.136 32.361 32.500 -0.005 0.000 0.759 472 K HN 0.323 nan 8.250 nan 0.000 0.451 473 R N 0.937 121.423 120.500 -0.023 0.000 2.139 473 R HA -0.124 4.216 4.340 -0.000 0.000 0.243 473 R C 2.207 178.559 176.300 0.086 0.000 1.145 473 R CA 1.167 57.257 56.100 -0.017 0.000 0.976 473 R CB -0.286 29.976 30.300 -0.064 0.000 0.866 473 R HN 0.182 nan 8.270 nan 0.000 0.449 474 L N -0.668 120.660 121.223 0.175 0.000 2.034 474 L HA -0.111 4.229 4.340 -0.000 0.000 0.203 474 L C 2.394 179.442 176.870 0.297 0.000 1.074 474 L CA 0.713 55.722 54.840 0.282 0.000 0.748 474 L CB -0.755 41.537 42.059 0.387 0.000 0.905 474 L HN -0.039 nan 8.230 nan 0.000 0.439 475 V N -0.176 119.985 119.914 0.411 0.000 2.222 475 V HA -0.339 3.781 4.120 -0.000 0.000 0.252 475 V C 1.457 177.653 176.094 0.169 0.000 1.060 475 V CA 1.581 64.004 62.300 0.205 0.000 1.027 475 V CB -0.914 31.013 31.823 0.173 0.000 0.644 475 V HN 0.430 nan 8.190 nan 0.000 0.448 476 H N -0.104 118.944 119.070 -0.037 0.000 2.581 476 H HA 0.230 4.786 4.556 -0.000 0.000 0.369 476 H C 0.702 176.029 175.328 -0.001 0.000 1.351 476 H CA -0.115 55.900 56.048 -0.055 0.000 1.434 476 H CB 0.338 30.070 29.762 -0.050 0.000 1.558 476 H HN 0.328 nan 8.280 nan 0.000 0.608 477 Q N 1.828 121.699 119.800 0.118 0.000 2.263 477 Q HA 0.004 4.344 4.340 -0.000 0.000 0.337 477 Q C -0.697 175.348 176.000 0.075 0.000 0.906 477 Q CA -0.319 55.538 55.803 0.091 0.000 1.124 477 Q CB 0.005 28.776 28.738 0.054 0.000 1.255 477 Q HN 0.514 nan 8.270 nan 0.000 0.435 478 N N 1.006 119.749 118.700 0.073 0.000 3.259 478 N HA 0.082 4.822 4.740 -0.000 0.000 0.308 478 N C -1.209 174.312 175.510 0.018 0.000 1.334 478 N CA 0.123 53.197 53.050 0.041 0.000 1.202 478 N CB 0.206 38.712 38.487 0.032 0.000 1.485 478 N HN 0.135 nan 8.380 nan 0.000 0.549 479 S N 0.257 115.975 115.700 0.030 0.000 2.293 479 S HA 0.348 4.817 4.470 -0.000 0.000 0.154 479 S C 0.037 174.655 174.600 0.030 0.000 1.602 479 S CA -0.687 57.520 58.200 0.012 0.000 1.260 479 S CB 0.805 64.010 63.200 0.008 0.000 1.270 479 S HN 0.517 nan 8.310 nan 0.000 0.416 480 A N 1.199 124.033 122.820 0.023 0.000 2.492 480 A HA 0.574 4.894 4.320 -0.000 0.000 0.236 480 A C 0.926 178.524 177.584 0.024 0.000 1.078 480 A CA 0.097 52.151 52.037 0.028 0.000 0.773 480 A CB -0.212 18.799 19.000 0.019 0.000 1.023 480 A HN 1.358 nan 8.150 nan 0.000 0.504 481 S N 0.705 116.425 115.700 0.033 0.000 3.791 481 S HA -0.135 4.335 4.470 -0.000 0.000 0.393 481 S C 0.300 174.924 174.600 0.041 0.000 0.936 481 S CA 0.918 59.136 58.200 0.030 0.000 1.234 481 S CB -1.638 61.565 63.200 0.006 0.000 0.891 481 S HN 0.852 nan 8.310 nan 0.000 0.519 482 D N 1.600 122.062 120.400 0.103 0.000 2.158 482 D HA -0.123 4.517 4.640 -0.000 0.000 0.197 482 D C 1.712 178.106 176.300 0.157 0.000 0.995 482 D CA 1.272 55.397 54.000 0.208 0.000 0.846 482 D CB -0.066 40.969 40.800 0.392 0.000 0.941 482 D HN 0.577 nan 8.370 nan 0.000 0.456 483 D N -0.173 120.301 120.400 0.123 0.000 2.149 483 D HA -0.162 4.478 4.640 -0.000 0.000 0.198 483 D C 1.971 178.275 176.300 0.006 0.000 0.990 483 D CA 1.185 55.235 54.000 0.083 0.000 0.839 483 D CB 0.024 40.861 40.800 0.061 0.000 0.948 483 D HN 0.169 nan 8.370 nan 0.000 0.460 484 A N 1.074 123.884 122.820 -0.016 0.000 1.834 484 A HA -0.232 4.088 4.320 -0.000 0.000 0.216 484 A C 2.167 179.685 177.584 -0.109 0.000 1.203 484 A CA 1.923 53.929 52.037 -0.052 0.000 0.621 484 A CB -0.929 18.042 19.000 -0.048 0.000 0.841 484 A HN 0.300 nan 8.150 nan 0.000 0.446 485 E N -0.498 119.602 120.200 -0.168 0.000 2.130 485 E HA -0.193 4.157 4.350 -0.000 0.000 0.196 485 E C 2.037 178.416 176.600 -0.368 0.000 0.998 485 E CA 0.993 57.223 56.400 -0.282 0.000 0.806 485 E CB -0.273 29.185 29.700 -0.404 0.000 0.738 485 E HN 0.581 nan 8.360 nan 0.000 0.459 486 A N 0.076 122.682 122.820 -0.357 0.000 2.131 486 A HA -0.194 4.126 4.320 -0.000 0.000 0.220 486 A C 2.125 179.639 177.584 -0.117 0.000 1.158 486 A CA 1.804 53.705 52.037 -0.227 0.000 0.665 486 A CB -0.413 18.612 19.000 0.040 0.000 0.795 486 A HN 0.279 nan 8.150 nan 0.000 0.460 487 S N -1.963 113.670 115.700 -0.112 0.000 2.452 487 S HA 0.022 4.492 4.470 -0.000 0.000 0.225 487 S C 1.977 176.520 174.600 -0.095 0.000 1.057 487 S CA 0.835 58.989 58.200 -0.077 0.000 0.949 487 S CB -0.291 62.875 63.200 -0.058 0.000 0.836 487 S HN 0.379 nan 8.310 nan 0.000 0.518 488 M N 2.549 122.079 119.600 -0.117 0.000 2.202 488 M HA -0.069 4.411 4.480 -0.000 0.000 0.262 488 M C 1.698 177.913 176.300 -0.141 0.000 1.063 488 M CA 1.066 56.293 55.300 -0.122 0.000 1.097 488 M CB -1.137 31.405 32.600 -0.096 0.000 1.382 488 M HN 0.386 nan 8.290 nan 0.000 0.413 489 I N -0.608 119.881 120.570 -0.135 0.000 2.093 489 I HA -0.368 3.802 4.170 -0.000 0.000 0.239 489 I C 2.221 178.286 176.117 -0.087 0.000 1.026 489 I CA 1.838 63.069 61.300 -0.114 0.000 1.295 489 I CB -2.306 35.636 38.000 -0.098 0.000 1.007 489 I HN 0.208 nan 8.210 nan 0.000 0.401 490 S N 1.268 116.932 115.700 -0.060 0.000 2.378 490 S HA -0.255 4.215 4.470 -0.000 0.000 0.229 490 S C 1.898 176.479 174.600 -0.030 0.000 1.052 490 S CA 2.183 60.367 58.200 -0.027 0.000 1.084 490 S CB -0.398 62.789 63.200 -0.021 0.000 0.950 490 S HN 0.428 nan 8.310 nan 0.000 0.440 491 K N 1.566 121.927 120.400 -0.065 0.000 2.026 491 K HA 0.070 4.390 4.320 -0.000 0.000 0.208 491 K C 1.926 178.478 176.600 -0.081 0.000 1.048 491 K CA 0.958 57.202 56.287 -0.072 0.000 0.929 491 K CB -0.705 31.730 32.500 -0.107 0.000 0.713 491 K HN 0.305 nan 8.250 nan 0.000 0.439 492 L N 0.807 121.936 121.223 -0.158 0.000 2.265 492 L HA -0.157 4.183 4.340 -0.000 0.000 0.215 492 L C 1.995 178.895 176.870 0.050 0.000 1.117 492 L CA 1.080 55.813 54.840 -0.179 0.000 0.782 492 L CB -0.381 41.425 42.059 -0.422 0.000 0.914 492 L HN 0.205 nan 8.230 nan 0.000 0.441 493 K N 0.244 120.667 120.400 0.039 0.000 1.973 493 K HA -0.097 4.223 4.320 -0.000 0.000 0.210 493 K C 0.669 177.372 176.600 0.172 0.000 1.045 493 K CA 0.724 57.079 56.287 0.113 0.000 0.937 493 K CB -0.179 32.383 32.500 0.104 0.000 0.721 493 K HN 0.321 nan 8.250 nan 0.000 0.438 494 Q N 0.032 119.901 119.800 0.116 0.000 2.304 494 Q HA -0.020 4.320 4.340 -0.000 0.000 0.315 494 Q C 0.477 176.549 176.000 0.119 0.000 1.075 494 Q CA 0.399 56.263 55.803 0.102 0.000 0.988 494 Q CB 0.300 29.071 28.738 0.055 0.000 1.146 494 Q HN 0.442 nan 8.270 nan 0.000 0.383 495 A N 1.642 124.524 122.820 0.103 0.000 2.869 495 A HA -0.255 4.065 4.320 -0.000 0.000 0.272 495 A C 0.441 178.085 177.584 0.100 0.000 1.332 495 A CA 1.354 53.440 52.037 0.080 0.000 0.939 495 A CB -2.039 16.989 19.000 0.046 0.000 1.018 495 A HN 0.803 nan 8.150 nan 0.000 0.696 496 C N -0.329 119.070 119.300 0.165 0.000 2.647 496 C HA 0.621 5.081 4.460 -0.000 0.000 0.273 496 C C 1.315 176.363 174.990 0.096 0.000 1.088 496 C CA 0.479 59.605 59.018 0.179 0.000 1.529 496 C CB -1.167 26.828 27.740 0.424 0.000 1.810 496 C HN 2.527 nan 8.230 nan 0.000 0.422 497 G N 3.729 112.552 108.800 0.038 0.000 2.606 497 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.285 497 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.285 497 G C -0.268 174.707 174.900 0.125 0.000 1.311 497 G CA 0.786 45.896 45.100 0.017 0.000 0.922 497 G HN 1.313 nan 8.290 nan 0.000 0.559 498 F N 0.387 120.271 119.950 -0.111 0.000 2.880 498 F HA 0.349 4.876 4.527 -0.000 0.000 0.328 498 F C 1.932 177.674 175.800 -0.096 0.000 1.146 498 F CA 0.513 58.473 58.000 -0.066 0.000 1.135 498 F CB 0.339 39.318 39.000 -0.035 0.000 1.151 498 F HN 0.404 nan 8.300 nan 0.000 0.523 499 E N -0.115 119.963 120.200 -0.203 0.000 2.110 499 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 499 E C 1.528 177.980 176.600 -0.247 0.000 0.988 499 E CA 1.463 57.714 56.400 -0.250 0.000 0.804 499 E CB -0.511 29.000 29.700 -0.315 0.000 0.745 499 E HN 0.470 nan 8.360 nan 0.000 0.458 500 Y N 1.573 121.792 120.300 -0.136 0.000 2.274 500 Y HA -0.098 4.452 4.550 -0.000 0.000 0.290 500 Y C 2.520 178.269 175.900 -0.253 0.000 1.145 500 Y CA 1.152 59.157 58.100 -0.158 0.000 1.203 500 Y CB -1.095 37.278 38.460 -0.144 0.000 0.984 500 Y HN -0.017 nan 8.280 nan 0.000 0.533 501 T N -1.262 113.085 114.554 -0.346 0.000 3.035 501 T HA -0.142 4.208 4.350 -0.000 0.000 0.268 501 T C 2.118 176.582 174.700 -0.394 0.000 1.109 501 T CA 1.206 62.974 62.100 -0.555 0.000 1.119 501 T CB -0.214 67.755 68.868 -1.498 0.000 0.900 501 T HN 0.408 nan 8.240 nan 0.000 0.503 502 S N 1.155 116.676 115.700 -0.299 0.000 2.324 502 S HA 0.015 4.485 4.470 -0.000 0.000 0.210 502 S C 1.922 176.467 174.600 -0.092 0.000 1.027 502 S CA 0.506 58.615 58.200 -0.152 0.000 0.945 502 S CB -0.034 63.109 63.200 -0.094 0.000 0.908 502 S HN 0.406 nan 8.310 nan 0.000 0.496 503 K N 0.975 121.327 120.400 -0.081 0.000 1.967 503 K HA 0.066 4.386 4.320 -0.000 0.000 0.212 503 K C 2.211 178.754 176.600 -0.095 0.000 1.044 503 K CA 1.343 57.582 56.287 -0.081 0.000 0.942 503 K CB -0.869 31.588 32.500 -0.072 0.000 0.726 503 K HN 0.301 nan 8.250 nan 0.000 0.440 504 L N 1.552 122.737 121.223 -0.064 0.000 1.978 504 L HA -0.375 3.965 4.340 -0.000 0.000 0.235 504 L C 2.948 179.773 176.870 -0.075 0.000 1.094 504 L CA 1.842 56.637 54.840 -0.076 0.000 0.814 504 L CB -0.846 41.215 42.059 0.003 0.000 0.911 504 L HN 0.397 nan 8.230 nan 0.000 0.442 505 Q N -0.156 119.629 119.800 -0.025 0.000 2.242 505 Q HA -0.318 4.021 4.340 -0.000 0.000 0.211 505 Q C 2.289 178.335 176.000 0.076 0.000 0.992 505 Q CA 2.076 57.917 55.803 0.063 0.000 0.889 505 Q CB -0.126 28.643 28.738 0.050 0.000 0.913 505 Q HN 0.318 nan 8.270 nan 0.000 0.422 506 R N -0.076 120.425 120.500 0.001 0.000 2.103 506 R HA -0.189 4.151 4.340 -0.000 0.000 0.234 506 R C 2.331 178.635 176.300 0.007 0.000 1.132 506 R CA 2.168 58.274 56.100 0.011 0.000 0.925 506 R CB -0.344 29.950 30.300 -0.011 0.000 0.842 506 R HN 0.379 nan 8.270 nan 0.000 0.430 507 M N -0.541 118.953 119.600 -0.177 0.000 2.331 507 M HA -0.219 4.261 4.480 -0.000 0.000 0.260 507 M C 1.753 178.033 176.300 -0.033 0.000 1.072 507 M CA 1.398 56.439 55.300 -0.431 0.000 1.065 507 M CB -0.172 31.794 32.600 -1.057 0.000 1.392 507 M HN 0.214 nan 8.290 nan 0.000 0.427 508 F N 0.477 120.363 119.950 -0.105 0.000 2.698 508 F HA -0.050 4.477 4.527 -0.000 0.000 0.295 508 F C 2.287 178.107 175.800 0.033 0.000 1.124 508 F CA 0.806 58.793 58.000 -0.022 0.000 1.426 508 F CB 0.068 39.039 39.000 -0.049 0.000 1.120 508 F HN 0.214 nan 8.300 nan 0.000 0.583 509 Q N -1.465 118.337 119.800 0.004 0.000 2.396 509 Q HA 0.018 4.358 4.340 -0.000 0.000 0.220 509 Q C 1.378 177.382 176.000 0.007 0.000 0.900 509 Q CA 0.951 56.726 55.803 -0.048 0.000 0.925 509 Q CB -0.545 28.209 28.738 0.027 0.000 1.065 509 Q HN 0.285 nan 8.270 nan 0.000 0.535 510 D N 1.156 121.615 120.400 0.097 0.000 2.144 510 D HA -0.156 4.484 4.640 -0.000 0.000 0.200 510 D C 1.614 178.001 176.300 0.145 0.000 0.978 510 D CA 0.771 54.870 54.000 0.163 0.000 0.833 510 D CB 0.011 41.003 40.800 0.320 0.000 0.961 510 D HN 0.292 nan 8.370 nan 0.000 0.470 511 I N -0.269 120.405 120.570 0.173 0.000 3.176 511 I HA 0.127 4.297 4.170 -0.000 0.000 0.275 511 I C 1.763 177.860 176.117 -0.033 0.000 1.298 511 I CA 0.728 62.092 61.300 0.107 0.000 1.445 511 I CB -0.263 37.845 38.000 0.180 0.000 1.075 511 I HN 0.109 nan 8.210 nan 0.000 0.482 512 G N -0.890 107.868 108.800 -0.070 0.000 2.486 512 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.210 512 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.210 512 G C 1.602 176.486 174.900 -0.027 0.000 1.168 512 G CA 0.599 45.642 45.100 -0.095 0.000 0.820 512 G HN 0.271 nan 8.290 nan 0.000 0.544 513 V N 2.308 122.225 119.914 0.005 0.000 2.324 513 V HA -0.236 3.884 4.120 -0.000 0.000 0.250 513 V C 3.158 179.279 176.094 0.046 0.000 1.060 513 V CA 3.207 65.528 62.300 0.035 0.000 1.042 513 V CB -0.560 31.297 31.823 0.056 0.000 0.650 513 V HN 0.511 nan 8.190 nan 0.000 0.450 514 S N -0.317 115.401 115.700 0.029 0.000 2.383 514 S HA -0.277 4.193 4.470 -0.000 0.000 0.229 514 S C 1.895 176.511 174.600 0.026 0.000 1.030 514 S CA 1.732 59.943 58.200 0.019 0.000 1.002 514 S CB -0.591 62.583 63.200 -0.043 0.000 0.829 514 S HN 0.731 nan 8.310 nan 0.000 0.467 515 K N 0.971 121.375 120.400 0.007 0.000 2.148 515 K HA -0.065 4.255 4.320 -0.000 0.000 0.204 515 K C 1.818 178.445 176.600 0.045 0.000 1.050 515 K CA 1.384 57.677 56.287 0.011 0.000 0.942 515 K CB -0.230 32.260 32.500 -0.016 0.000 0.724 515 K HN 0.410 nan 8.250 nan 0.000 0.446 516 D N 0.639 121.071 120.400 0.052 0.000 2.249 516 D HA -0.092 4.548 4.640 -0.000 0.000 0.205 516 D C 1.678 178.049 176.300 0.118 0.000 0.962 516 D CA 0.229 54.273 54.000 0.073 0.000 0.860 516 D CB 0.179 41.015 40.800 0.059 0.000 0.955 516 D HN -0.026 nan 8.370 nan 0.000 0.505 517 L N 0.582 121.884 121.223 0.132 0.000 2.093 517 L HA -0.058 4.282 4.340 -0.000 0.000 0.208 517 L C 1.656 178.686 176.870 0.266 0.000 1.085 517 L CA 1.525 56.486 54.840 0.202 0.000 0.755 517 L CB -0.771 41.404 42.059 0.193 0.000 0.904 517 L HN 0.018 nan 8.230 nan 0.000 0.435 518 N N 0.238 119.063 118.700 0.208 0.000 2.069 518 N HA -0.224 4.516 4.740 -0.000 0.000 0.191 518 N C 1.616 177.283 175.510 0.263 0.000 1.031 518 N CA 1.875 55.075 53.050 0.250 0.000 0.852 518 N CB -0.272 38.300 38.487 0.140 0.000 1.018 518 N HN 0.571 nan 8.380 nan 0.000 0.423 519 E N 0.811 121.120 120.200 0.182 0.000 2.409 519 E HA -0.130 4.220 4.350 -0.000 0.000 0.198 519 E C 1.649 178.373 176.600 0.207 0.000 1.024 519 E CA 0.445 56.939 56.400 0.156 0.000 0.861 519 E CB -0.047 29.717 29.700 0.107 0.000 0.788 519 E HN 0.504 nan 8.360 nan 0.000 0.521 520 Q N -0.595 119.367 119.800 0.270 0.000 2.245 520 Q HA -0.070 4.269 4.340 -0.000 0.000 0.201 520 Q C 1.405 177.691 176.000 0.477 0.000 0.955 520 Q CA 0.637 56.641 55.803 0.335 0.000 0.870 520 Q CB 0.081 29.008 28.738 0.314 0.000 0.945 520 Q HN 0.223 nan 8.270 nan 0.000 0.461 521 F N 0.691 120.772 119.950 0.217 0.000 2.754 521 F HA 0.103 4.630 4.527 -0.000 0.000 0.297 521 F C 1.415 177.262 175.800 0.078 0.000 1.122 521 F CA 0.482 58.561 58.000 0.132 0.000 1.400 521 F CB 0.504 39.638 39.000 0.222 0.000 1.117 521 F HN -0.191 nan 8.300 nan 0.000 0.587 522 K N -0.075 120.383 120.400 0.096 0.000 2.276 522 K HA 0.104 4.424 4.320 -0.000 0.000 0.198 522 K C 1.843 178.428 176.600 -0.025 0.000 1.052 522 K CA 0.521 56.779 56.287 -0.049 0.000 0.984 522 K CB -0.028 32.476 32.500 0.007 0.000 0.836 522 K HN 0.227 nan 8.250 nan 0.000 0.490 523 K N -0.059 120.385 120.400 0.073 0.000 2.128 523 K HA -0.071 4.249 4.320 -0.000 0.000 0.202 523 K C 2.093 178.743 176.600 0.082 0.000 1.050 523 K CA 0.704 57.029 56.287 0.063 0.000 0.966 523 K CB -0.086 32.468 32.500 0.090 0.000 0.759 523 K HN 0.075 nan 8.250 nan 0.000 0.454 524 H N 1.430 120.522 119.070 0.035 0.000 2.353 524 H HA -0.123 4.433 4.556 -0.000 0.000 0.300 524 H C 1.888 177.200 175.328 -0.027 0.000 1.090 524 H CA 1.460 57.536 56.048 0.047 0.000 1.327 524 H CB -0.356 29.493 29.762 0.145 0.000 1.383 524 H HN 0.038 nan 8.280 nan 0.000 0.508 525 L N 0.547 121.585 121.223 -0.309 0.000 2.034 525 L HA -0.258 4.082 4.340 -0.000 0.000 0.217 525 L C 2.210 178.889 176.870 -0.317 0.000 1.077 525 L CA 2.697 57.253 54.840 -0.474 0.000 0.769 525 L CB -1.386 40.364 42.059 -0.515 0.000 0.890 525 L HN 0.450 nan 8.230 nan 0.000 0.435 526 T N -0.080 114.362 114.554 -0.187 0.000 2.685 526 T HA -0.261 4.089 4.350 -0.000 0.000 0.268 526 T C 1.682 176.317 174.700 -0.108 0.000 1.034 526 T CA 1.308 63.337 62.100 -0.117 0.000 1.149 526 T CB -0.637 68.195 68.868 -0.060 0.000 0.860 526 T HN 0.507 nan 8.240 nan 0.000 0.449 527 N N 0.992 119.628 118.700 -0.106 0.000 2.067 527 N HA -0.194 4.546 4.740 -0.000 0.000 0.181 527 N C 0.634 176.106 175.510 -0.063 0.000 0.943 527 N CA 2.036 55.054 53.050 -0.053 0.000 0.885 527 N CB -0.263 38.216 38.487 -0.013 0.000 1.036 527 N HN 0.439 nan 8.380 nan 0.000 0.799 528 S N 0.044 115.686 115.700 -0.096 0.000 2.548 528 S HA 0.300 4.770 4.470 -0.000 0.000 0.168 528 S C -1.834 172.702 174.600 -0.107 0.000 1.068 528 S CA -0.513 57.646 58.200 -0.069 0.000 1.129 528 S CB 0.005 63.191 63.200 -0.023 0.000 1.435 528 S HN 0.356 nan 8.310 nan 0.000 0.410 529 E N 3.596 123.707 120.200 -0.149 0.000 2.874 529 E HA 0.254 4.604 4.350 -0.000 0.000 0.320 529 E C -2.728 173.779 176.600 -0.154 0.000 1.141 529 E CA -1.378 54.915 56.400 -0.179 0.000 0.774 529 E CB 1.555 31.054 29.700 -0.335 0.000 1.542 529 E HN 0.482 nan 8.360 nan 0.000 0.380 530 P HA 0.191 nan 4.420 nan 0.000 0.271 530 P C -0.724 176.535 177.300 -0.068 0.000 1.216 530 P CA -0.416 62.640 63.100 -0.074 0.000 0.776 530 P CB 1.217 32.890 31.700 -0.044 0.000 0.881 531 L N 2.719 123.905 121.223 -0.061 0.000 3.657 531 L HA 0.185 4.525 4.340 -0.000 0.000 0.264 531 L C -1.396 175.460 176.870 -0.023 0.000 0.988 531 L CA -0.307 54.511 54.840 -0.036 0.000 1.245 531 L CB 0.956 42.990 42.059 -0.043 0.000 1.965 531 L HN 0.462 nan 8.230 nan 0.000 0.626 532 D N 5.106 125.505 120.400 -0.002 0.000 2.494 532 D HA 0.506 5.146 4.640 -0.000 0.000 0.217 532 D C -0.527 175.791 176.300 0.031 0.000 1.153 532 D CA -0.172 53.832 54.000 0.007 0.000 0.954 532 D CB 1.492 42.295 40.800 0.005 0.000 1.034 532 D HN 0.387 nan 8.370 nan 0.000 0.518 533 L N 1.080 122.331 121.223 0.045 0.000 3.002 533 L HA 0.212 4.552 4.340 -0.000 0.000 0.267 533 L C -1.610 175.322 176.870 0.102 0.000 0.997 533 L CA -0.387 54.505 54.840 0.087 0.000 0.961 533 L CB 2.185 44.325 42.059 0.135 0.000 1.502 533 L HN -0.026 nan 8.230 nan 0.000 0.408 534 D N 1.703 122.170 120.400 0.111 0.000 2.643 534 D HA 0.233 4.873 4.640 -0.000 0.000 0.244 534 D C -0.153 176.227 176.300 0.133 0.000 1.257 534 D CA 0.031 54.087 54.000 0.093 0.000 0.831 534 D CB -0.140 40.684 40.800 0.039 0.000 1.043 534 D HN 0.277 nan 8.370 nan 0.000 0.488 535 F N 1.504 121.489 119.950 0.057 0.000 2.668 535 F HA 0.112 4.639 4.527 -0.000 0.000 0.338 535 F C 0.680 176.511 175.800 0.051 0.000 1.194 535 F CA 0.783 58.812 58.000 0.049 0.000 1.385 535 F CB 0.554 39.622 39.000 0.113 0.000 1.088 535 F HN -0.100 nan 8.300 nan 0.000 0.624 536 S N 5.173 120.408 115.700 -0.775 0.000 2.284 536 S HA 0.222 4.692 4.470 -0.000 0.000 0.220 536 S C -0.927 173.229 174.600 -0.740 0.000 0.692 536 S CA -0.709 57.223 58.200 -0.447 0.000 0.895 536 S CB -0.544 62.559 63.200 -0.161 0.000 1.346 536 S HN 0.767 nan 8.310 nan 0.000 0.391 537 I N 2.736 122.791 120.570 -0.858 0.000 2.918 537 I HA 0.645 4.815 4.170 -0.000 0.000 0.316 537 I C -0.713 175.109 176.117 -0.492 0.000 1.001 537 I CA -0.515 60.276 61.300 -0.847 0.000 1.142 537 I CB 1.311 38.767 38.000 -0.908 0.000 1.356 537 I HN 0.437 nan 8.210 nan 0.000 0.524 538 Q N 5.163 124.665 119.800 -0.497 0.000 2.674 538 Q HA 0.272 4.612 4.340 -0.000 0.000 0.249 538 Q C -1.088 174.635 176.000 -0.461 0.000 1.011 538 Q CA -0.578 54.991 55.803 -0.389 0.000 0.734 538 Q CB 1.486 30.006 28.738 -0.362 0.000 1.201 538 Q HN 0.504 nan 8.270 nan 0.000 0.498 539 V N 4.435 124.129 119.914 -0.366 0.000 2.452 539 V HA -0.042 4.078 4.120 -0.000 0.000 0.286 539 V C 0.907 176.777 176.094 -0.374 0.000 0.995 539 V CA 0.643 62.718 62.300 -0.375 0.000 1.116 539 V CB -0.598 31.082 31.823 -0.238 0.000 0.954 539 V HN 0.495 nan 8.190 nan 0.000 0.473 540 L N 3.813 124.700 121.223 -0.560 0.000 2.448 540 L HA 0.428 4.768 4.340 -0.000 0.000 0.258 540 L C 0.785 177.509 176.870 -0.243 0.000 1.104 540 L CA -0.471 53.892 54.840 -0.794 0.000 0.800 540 L CB 0.814 41.833 42.059 -1.734 0.000 1.241 540 L HN 0.468 nan 8.230 nan 0.000 0.472 541 S N -0.030 115.838 115.700 0.280 0.000 3.363 541 S HA 0.018 4.488 4.470 -0.000 0.000 0.267 541 S C 1.134 175.987 174.600 0.422 0.000 1.288 541 S CA -0.249 58.201 58.200 0.417 0.000 0.948 541 S CB 0.758 64.255 63.200 0.494 0.000 1.397 541 S HN 0.713 nan 8.310 nan 0.000 0.493 542 S N 3.456 119.269 115.700 0.187 0.000 2.414 542 S HA -0.212 4.258 4.470 -0.000 0.000 0.241 542 S C 1.711 176.419 174.600 0.181 0.000 1.079 542 S CA 1.857 60.157 58.200 0.166 0.000 1.087 542 S CB -0.438 62.813 63.200 0.085 0.000 0.927 542 S HN 0.841 nan 8.310 nan 0.000 0.456 543 G N -0.912 107.976 108.800 0.148 0.000 3.471 543 G HA2 0.450 4.410 3.960 -0.000 0.000 0.254 543 G HA3 0.450 4.410 3.960 -0.000 0.000 0.254 543 G C 0.413 175.365 174.900 0.087 0.000 1.199 543 G CA 0.382 45.541 45.100 0.099 0.000 1.683 543 G HN 0.513 nan 8.290 nan 0.000 0.625 544 S N -1.292 114.481 115.700 0.121 0.000 4.997 544 S HA 0.061 4.531 4.470 -0.000 0.000 0.169 544 S C -0.365 174.190 174.600 -0.075 0.000 1.122 544 S CA -0.625 57.562 58.200 -0.021 0.000 1.305 544 S CB -0.039 63.092 63.200 -0.114 0.000 1.806 544 S HN 0.398 nan 8.310 nan 0.000 0.547 545 W N 5.839 127.093 121.300 -0.077 0.000 2.546 545 W HA 0.373 5.033 4.660 -0.000 0.000 0.323 545 W C -2.118 174.199 176.519 -0.336 0.000 1.272 545 W CA -2.100 55.109 57.345 -0.226 0.000 1.404 545 W CB -0.524 29.002 29.460 0.110 0.000 1.411 545 W HN 0.255 nan 8.180 nan 0.000 0.480 546 P HA -0.191 nan 4.420 nan 0.000 0.240 546 P C -0.115 177.073 177.300 -0.187 0.000 1.186 546 P CA 0.422 63.379 63.100 -0.238 0.000 0.755 546 P CB -0.307 31.227 31.700 -0.277 0.000 0.870 547 F N 1.144 121.155 119.950 0.101 0.000 2.538 547 F HA 0.058 4.585 4.527 -0.000 0.000 0.382 547 F C 1.495 177.327 175.800 0.054 0.000 1.069 547 F CA 0.263 58.303 58.000 0.066 0.000 1.138 547 F CB -0.478 38.555 39.000 0.056 0.000 1.068 547 F HN -0.037 nan 8.300 nan 0.000 0.556 548 Q N 2.295 122.221 119.800 0.210 0.000 2.306 548 Q HA 0.288 4.628 4.340 -0.000 0.000 0.241 548 Q C -0.215 175.881 176.000 0.159 0.000 0.948 548 Q CA -0.743 55.148 55.803 0.148 0.000 0.886 548 Q CB 1.195 29.997 28.738 0.107 0.000 1.227 548 Q HN 0.461 nan 8.270 nan 0.000 0.457 549 Q N 0.475 120.360 119.800 0.142 0.000 2.337 549 Q HA 0.425 4.765 4.340 -0.000 0.000 0.266 549 Q C -0.858 175.222 176.000 0.133 0.000 1.023 549 Q CA -0.148 55.748 55.803 0.155 0.000 0.829 549 Q CB 2.218 31.051 28.738 0.159 0.000 1.306 549 Q HN 0.751 nan 8.270 nan 0.000 0.449 550 S N 0.421 116.206 115.700 0.141 0.000 4.207 550 S HA 0.315 4.785 4.470 -0.000 0.000 0.177 550 S C -0.243 174.408 174.600 0.085 0.000 0.981 550 S CA 0.002 58.264 58.200 0.104 0.000 1.097 550 S CB 0.081 63.339 63.200 0.096 0.000 1.525 550 S HN 0.774 nan 8.310 nan 0.000 0.686 551 C N 2.896 122.245 119.300 0.082 0.000 2.382 551 C HA 0.706 5.166 4.460 -0.000 0.000 0.363 551 C C 0.418 175.437 174.990 0.047 0.000 1.213 551 C CA -0.615 58.430 59.018 0.044 0.000 2.363 551 C CB 0.759 28.505 27.740 0.010 0.000 2.397 551 C HN 0.495 nan 8.230 nan 0.000 0.573 552 T N 2.314 116.865 114.554 -0.006 0.000 2.749 552 T HA 0.317 4.667 4.350 -0.000 0.000 0.295 552 T C -0.655 173.959 174.700 -0.143 0.000 0.936 552 T CA 0.305 62.362 62.100 -0.070 0.000 1.060 552 T CB -0.050 68.779 68.868 -0.066 0.000 0.904 552 T HN 0.474 nan 8.240 nan 0.000 0.500 553 F N 3.113 122.782 119.950 -0.468 0.000 2.420 553 F HA 0.618 5.145 4.527 -0.000 0.000 0.342 553 F C -0.062 175.421 175.800 -0.529 0.000 1.113 553 F CA -1.008 56.713 58.000 -0.465 0.000 1.059 553 F CB 0.720 39.515 39.000 -0.341 0.000 1.128 553 F HN 0.570 nan 8.300 nan 0.000 0.475 554 A N 6.923 129.272 122.820 -0.785 0.000 2.271 554 A HA 0.611 4.931 4.320 -0.000 0.000 0.317 554 A C -1.736 175.604 177.584 -0.406 0.000 1.245 554 A CA -0.627 51.140 52.037 -0.449 0.000 0.857 554 A CB 0.812 19.623 19.000 -0.316 0.000 1.175 554 A HN 0.776 nan 8.150 nan 0.000 0.512 555 L N 5.447 126.647 121.223 -0.039 0.000 2.276 555 L HA 0.571 4.911 4.340 -0.000 0.000 0.286 555 L C -2.196 174.708 176.870 0.057 0.000 1.024 555 L CA -1.479 53.441 54.840 0.132 0.000 0.826 555 L CB 0.844 43.111 42.059 0.347 0.000 1.211 555 L HN 0.443 nan 8.230 nan 0.000 0.422 556 P HA 0.079 nan 4.420 nan 0.000 0.286 556 P C -0.634 176.694 177.300 0.048 0.000 1.278 556 P CA -0.030 63.083 63.100 0.021 0.000 0.785 556 P CB 0.147 31.842 31.700 -0.008 0.000 1.269 557 S N -0.083 115.636 115.700 0.031 0.000 4.625 557 S HA -0.262 4.208 4.470 -0.000 0.000 0.424 557 S C 0.273 174.900 174.600 0.045 0.000 0.628 557 S CA 1.065 59.284 58.200 0.032 0.000 1.230 557 S CB -1.574 61.641 63.200 0.024 0.000 2.252 557 S HN 0.605 nan 8.310 nan 0.000 0.323 558 E N 0.106 120.331 120.200 0.042 0.000 3.303 558 E HA -0.215 4.135 4.350 -0.000 0.000 0.302 558 E C 0.093 176.734 176.600 0.069 0.000 0.902 558 E CA 0.972 57.401 56.400 0.050 0.000 1.042 558 E CB -1.458 28.271 29.700 0.049 0.000 1.528 558 E HN 0.546 nan 8.360 nan 0.000 0.424 559 L N -0.548 120.718 121.223 0.072 0.000 2.758 559 L HA 0.168 4.508 4.340 -0.000 0.000 0.234 559 L C 1.707 178.628 176.870 0.086 0.000 1.049 559 L CA 1.171 56.064 54.840 0.088 0.000 0.908 559 L CB 0.375 42.490 42.059 0.094 0.000 1.362 559 L HN -0.003 nan 8.230 nan 0.000 0.499 560 E N -0.232 120.018 120.200 0.084 0.000 2.516 560 E HA -0.156 4.194 4.350 -0.000 0.000 0.199 560 E C 1.868 178.495 176.600 0.046 0.000 1.069 560 E CA 0.379 56.838 56.400 0.099 0.000 0.876 560 E CB 0.015 29.759 29.700 0.075 0.000 0.843 560 E HN 0.129 nan 8.360 nan 0.000 0.530 561 R N -1.361 119.161 120.500 0.037 0.000 2.265 561 R HA 0.259 4.599 4.340 -0.000 0.000 0.194 561 R C 1.135 177.437 176.300 0.004 0.000 0.931 561 R CA 1.026 57.136 56.100 0.018 0.000 1.032 561 R CB 0.167 30.481 30.300 0.022 0.000 0.980 561 R HN 0.033 nan 8.270 nan 0.000 0.497 562 S N -1.072 114.620 115.700 -0.013 0.000 2.731 562 S HA 0.052 4.522 4.470 -0.000 0.000 0.244 562 S C 0.912 175.447 174.600 -0.108 0.000 1.084 562 S CA 0.034 58.163 58.200 -0.118 0.000 0.877 562 S CB -0.575 62.470 63.200 -0.258 0.000 0.798 562 S HN 0.273 nan 8.310 nan 0.000 0.496 563 Y N 3.048 123.209 120.300 -0.232 0.000 2.002 563 Y HA -0.238 4.311 4.550 -0.000 0.000 0.268 563 Y C 2.440 178.217 175.900 -0.204 0.000 1.177 563 Y CA 2.041 59.913 58.100 -0.380 0.000 1.111 563 Y CB -0.735 37.484 38.460 -0.401 0.000 0.952 563 Y HN 0.166 nan 8.280 nan 0.000 0.491 564 Q N 0.010 119.615 119.800 -0.326 0.000 2.172 564 Q HA -0.188 4.152 4.340 -0.000 0.000 0.200 564 Q C 2.408 178.357 176.000 -0.085 0.000 0.964 564 Q CA 1.481 57.082 55.803 -0.337 0.000 0.855 564 Q CB -0.230 28.363 28.738 -0.241 0.000 0.918 564 Q HN 0.456 nan 8.270 nan 0.000 0.444 565 R N -0.127 120.367 120.500 -0.010 0.000 2.083 565 R HA -0.161 4.179 4.340 -0.000 0.000 0.237 565 R C 1.820 178.225 176.300 0.175 0.000 1.137 565 R CA 1.618 57.760 56.100 0.070 0.000 0.951 565 R CB -0.955 29.382 30.300 0.061 0.000 0.851 565 R HN 0.170 nan 8.270 nan 0.000 0.434 566 F N 0.729 120.660 119.950 -0.032 0.000 2.025 566 F HA -0.051 4.476 4.527 -0.000 0.000 0.291 566 F C 2.288 178.216 175.800 0.213 0.000 1.150 566 F CA 2.241 60.297 58.000 0.095 0.000 1.166 566 F CB -1.058 38.008 39.000 0.111 0.000 0.995 566 F HN 0.056 nan 8.300 nan 0.000 0.474 567 T N 0.673 115.470 114.554 0.404 0.000 2.693 567 T HA -0.410 3.940 4.350 -0.000 0.000 0.263 567 T C 2.003 176.816 174.700 0.188 0.000 1.046 567 T CA 2.082 64.337 62.100 0.257 0.000 1.160 567 T CB -1.123 67.688 68.868 -0.095 0.000 0.853 567 T HN 0.382 nan 8.240 nan 0.000 0.462 568 A N 0.510 123.394 122.820 0.107 0.000 1.908 568 A HA -0.050 4.270 4.320 -0.000 0.000 0.218 568 A C 2.026 179.683 177.584 0.123 0.000 1.181 568 A CA 1.745 53.835 52.037 0.087 0.000 0.627 568 A CB -0.978 18.062 19.000 0.067 0.000 0.818 568 A HN 0.479 nan 8.150 nan 0.000 0.445 569 F N -1.152 118.781 119.950 -0.030 0.000 2.134 569 F HA -0.183 4.344 4.527 -0.000 0.000 0.299 569 F C 2.118 177.854 175.800 -0.105 0.000 1.097 569 F CA 1.740 59.671 58.000 -0.114 0.000 1.264 569 F CB -0.566 38.252 39.000 -0.304 0.000 1.001 569 F HN 0.364 nan 8.300 nan 0.000 0.479 570 Y N 0.497 120.710 120.300 -0.145 0.000 2.333 570 Y HA -0.104 4.446 4.550 -0.000 0.000 0.290 570 Y C 2.394 178.251 175.900 -0.073 0.000 1.144 570 Y CA 0.995 59.026 58.100 -0.114 0.000 1.228 570 Y CB -0.880 37.624 38.460 0.074 0.000 0.985 570 Y HN 0.100 nan 8.280 nan 0.000 0.542 571 A N -0.566 122.251 122.820 -0.005 0.000 2.024 571 A HA -0.241 4.079 4.320 -0.000 0.000 0.220 571 A C 2.410 179.899 177.584 -0.158 0.000 1.164 571 A CA 1.944 53.955 52.037 -0.044 0.000 0.643 571 A CB -1.181 17.819 19.000 -0.000 0.000 0.806 571 A HN 0.569 nan 8.150 nan 0.000 0.451 572 S N -0.356 115.193 115.700 -0.252 0.000 2.419 572 S HA -0.150 4.320 4.470 -0.000 0.000 0.235 572 S C 1.531 175.896 174.600 -0.392 0.000 1.019 572 S CA 1.332 59.331 58.200 -0.334 0.000 0.982 572 S CB -0.256 62.633 63.200 -0.520 0.000 0.789 572 S HN 0.693 nan 8.310 nan 0.000 0.490 573 R N 0.101 120.302 120.500 -0.498 0.000 2.572 573 R HA 0.312 4.652 4.340 -0.000 0.000 0.370 573 R C -0.681 175.062 176.300 -0.929 0.000 1.005 573 R CA -0.192 55.501 56.100 -0.678 0.000 1.146 573 R CB 0.540 30.370 30.300 -0.783 0.000 1.390 573 R HN 0.430 nan 8.270 nan 0.000 0.553 574 H N -0.164 118.712 119.070 -0.323 0.000 3.291 574 H HA 0.003 4.559 4.556 -0.000 0.000 0.376 574 H C 0.626 175.879 175.328 -0.124 0.000 1.598 574 H CA -0.336 55.585 56.048 -0.213 0.000 1.599 574 H CB 1.009 30.624 29.762 -0.245 0.000 2.255 574 H HN 0.101 nan 8.280 nan 0.000 0.686 575 S N 0.749 116.434 115.700 -0.025 0.000 2.441 575 S HA -0.129 4.341 4.470 -0.000 0.000 0.242 575 S C 1.630 176.245 174.600 0.026 0.000 1.018 575 S CA 1.499 59.692 58.200 -0.012 0.000 0.988 575 S CB 0.075 63.260 63.200 -0.025 0.000 0.778 575 S HN 0.640 nan 8.310 nan 0.000 0.498 576 G N 1.334 110.166 108.800 0.054 0.000 4.238 576 G HA2 0.431 4.391 3.960 -0.000 0.000 0.292 576 G HA3 0.431 4.391 3.960 -0.000 0.000 0.292 576 G C -0.117 174.833 174.900 0.083 0.000 1.036 576 G CA -0.908 44.228 45.100 0.060 0.000 0.812 576 G HN 0.503 nan 8.290 nan 0.000 0.489 577 R N 0.415 120.983 120.500 0.113 0.000 2.410 577 R HA 0.681 5.021 4.340 -0.000 0.000 0.288 577 R C -0.325 176.081 176.300 0.177 0.000 1.051 577 R CA -1.372 54.815 56.100 0.144 0.000 1.021 577 R CB 0.758 31.174 30.300 0.192 0.000 1.032 577 R HN 0.150 nan 8.270 nan 0.000 0.481 578 K N 2.077 122.571 120.400 0.156 0.000 2.306 578 K HA 0.753 5.073 4.320 -0.000 0.000 0.236 578 K C -1.138 175.559 176.600 0.162 0.000 1.013 578 K CA -0.911 55.470 56.287 0.157 0.000 0.857 578 K CB 1.284 33.856 32.500 0.120 0.000 1.214 578 K HN 0.607 nan 8.250 nan 0.000 0.449 579 L N 0.221 121.561 121.223 0.195 0.000 2.540 579 L HA 0.561 4.901 4.340 -0.000 0.000 0.256 579 L C -1.273 175.785 176.870 0.313 0.000 1.001 579 L CA -1.094 53.875 54.840 0.214 0.000 0.843 579 L CB 2.278 44.514 42.059 0.296 0.000 1.436 579 L HN 0.879 nan 8.230 nan 0.000 0.410 580 T N -1.985 112.744 114.554 0.291 0.000 3.798 580 T HA 0.396 4.746 4.350 -0.000 0.000 0.339 580 T C -1.933 172.895 174.700 0.213 0.000 0.967 580 T CA -0.338 61.956 62.100 0.322 0.000 1.046 580 T CB 0.402 69.383 68.868 0.188 0.000 1.092 580 T HN 0.403 nan 8.240 nan 0.000 0.465 581 W N 4.094 125.391 121.300 -0.004 0.000 2.287 581 W HA 0.570 5.230 4.660 -0.000 0.000 0.313 581 W C 0.251 176.587 176.519 -0.306 0.000 1.267 581 W CA -1.315 55.891 57.345 -0.230 0.000 1.201 581 W CB 0.579 29.819 29.460 -0.367 0.000 1.196 581 W HN 0.592 nan 8.180 nan 0.000 0.536 582 L N 4.369 125.419 121.223 -0.288 0.000 2.313 582 L HA 0.115 4.455 4.340 -0.000 0.000 0.282 582 L C 0.126 176.758 176.870 -0.397 0.000 1.092 582 L CA -0.368 54.322 54.840 -0.250 0.000 0.831 582 L CB 0.204 42.049 42.059 -0.356 0.000 1.159 582 L HN 0.565 nan 8.230 nan 0.000 0.442 583 Y N 0.273 120.495 120.300 -0.130 0.000 2.498 583 Y HA 0.048 4.598 4.550 -0.000 0.000 0.259 583 Y C 1.797 177.253 175.900 -0.739 0.000 1.086 583 Y CA -0.163 57.770 58.100 -0.278 0.000 1.287 583 Y CB 0.275 38.761 38.460 0.044 0.000 1.146 583 Y HN 0.555 nan 8.280 nan 0.000 0.523 584 Q N -0.010 119.592 119.800 -0.329 0.000 2.515 584 Q HA 0.023 4.363 4.340 -0.000 0.000 0.214 584 Q C 0.296 176.046 176.000 -0.417 0.000 0.971 584 Q CA 0.903 56.438 55.803 -0.447 0.000 0.952 584 Q CB 0.105 28.808 28.738 -0.058 0.000 0.999 584 Q HN 0.425 nan 8.270 nan 0.000 0.524 585 L N -1.701 119.248 121.223 -0.457 0.000 3.888 585 L HA 0.166 4.505 4.340 -0.000 0.000 0.369 585 L C -0.142 176.427 176.870 -0.501 0.000 1.200 585 L CA 0.026 54.613 54.840 -0.422 0.000 1.268 585 L CB 1.534 43.280 42.059 -0.522 0.000 1.573 585 L HN -0.110 nan 8.230 nan 0.000 0.632 586 S N -0.070 115.340 115.700 -0.484 0.000 2.608 586 S HA 0.789 5.259 4.470 -0.000 0.000 0.291 586 S C -0.286 174.082 174.600 -0.386 0.000 1.146 586 S CA -0.339 57.584 58.200 -0.461 0.000 1.043 586 S CB 1.222 64.169 63.200 -0.421 0.000 1.037 586 S HN 0.040 nan 8.310 nan 0.000 0.520 587 K N 0.775 120.967 120.400 -0.347 0.000 2.349 587 K HA 0.914 5.234 4.320 -0.000 0.000 0.243 587 K C -0.239 176.255 176.600 -0.176 0.000 1.058 587 K CA -0.616 55.523 56.287 -0.246 0.000 0.871 587 K CB 1.422 33.778 32.500 -0.241 0.000 1.337 587 K HN 0.820 nan 8.250 nan 0.000 0.469 588 G N -0.151 108.580 108.800 -0.115 0.000 2.655 588 G HA2 0.378 4.338 3.960 -0.000 0.000 0.296 588 G HA3 0.378 4.338 3.960 -0.000 0.000 0.296 588 G C -1.551 173.326 174.900 -0.038 0.000 1.485 588 G CA -0.753 44.304 45.100 -0.071 0.000 0.869 588 G HN 0.369 nan 8.290 nan 0.000 0.540 589 E N 0.277 120.464 120.200 -0.021 0.000 2.283 589 E HA 0.662 5.012 4.350 -0.000 0.000 0.271 589 E C -0.158 176.449 176.600 0.012 0.000 1.031 589 E CA -0.559 55.842 56.400 0.001 0.000 0.868 589 E CB 2.059 31.761 29.700 0.005 0.000 1.094 589 E HN 0.309 nan 8.360 nan 0.000 0.401 590 L N 0.460 121.698 121.223 0.026 0.000 2.216 590 L HA 0.675 5.015 4.340 -0.000 0.000 0.260 590 L C -0.693 176.197 176.870 0.034 0.000 1.036 590 L CA -1.187 53.668 54.840 0.025 0.000 0.914 590 L CB 1.727 43.800 42.059 0.022 0.000 1.501 590 L HN 0.291 nan 8.230 nan 0.000 0.485 591 V N -1.459 118.466 119.914 0.018 0.000 3.049 591 V HA 0.429 4.549 4.120 -0.000 0.000 0.309 591 V C -0.328 175.753 176.094 -0.020 0.000 1.148 591 V CA -0.576 61.736 62.300 0.020 0.000 0.990 591 V CB 1.837 33.664 31.823 0.006 0.000 1.039 591 V HN 0.836 nan 8.190 nan 0.000 0.430 592 T N -1.332 113.223 114.554 0.003 0.000 3.444 592 T HA 0.277 4.627 4.350 -0.000 0.000 0.265 592 T C -0.043 174.606 174.700 -0.084 0.000 1.537 592 T CA -0.568 61.462 62.100 -0.115 0.000 1.530 592 T CB -0.679 68.194 68.868 0.008 0.000 0.958 592 T HN 0.481 nan 8.240 nan 0.000 0.684 593 N N 2.149 120.803 118.700 -0.078 0.000 2.971 593 N HA 0.246 4.986 4.740 -0.000 0.000 0.294 593 N C 1.037 176.508 175.510 -0.064 0.000 1.210 593 N CA -0.025 53.000 53.050 -0.041 0.000 1.157 593 N CB 0.068 38.539 38.487 -0.026 0.000 1.450 593 N HN 0.882 nan 8.380 nan 0.000 0.527 594 C N -2.487 116.774 119.300 -0.065 0.000 5.257 594 C HA 0.248 4.708 4.460 -0.000 0.000 0.362 594 C C 0.450 175.537 174.990 0.162 0.000 1.545 594 C CA -0.666 58.337 59.018 -0.025 0.000 2.006 594 C CB -0.830 26.838 27.740 -0.120 0.000 2.389 594 C HN 0.230 nan 8.230 nan 0.000 0.524 595 F N 2.052 122.066 119.950 0.106 0.000 2.410 595 F HA 0.397 4.924 4.527 -0.000 0.000 0.324 595 F C 1.912 177.778 175.800 0.111 0.000 1.093 595 F CA -0.745 57.328 58.000 0.120 0.000 1.028 595 F CB 0.643 39.767 39.000 0.208 0.000 1.309 595 F HN -0.074 nan 8.300 nan 0.000 0.499 596 K N 0.133 120.712 120.400 0.298 0.000 2.360 596 K HA -0.106 4.214 4.320 -0.000 0.000 0.201 596 K C -0.139 176.556 176.600 0.157 0.000 1.046 596 K CA 1.114 57.499 56.287 0.164 0.000 0.940 596 K CB 0.008 32.562 32.500 0.090 0.000 0.748 596 K HN 0.484 nan 8.250 nan 0.000 0.465 597 N N -0.518 118.335 118.700 0.255 0.000 2.853 597 N HA 0.144 4.883 4.740 -0.000 0.000 0.258 597 N C -1.498 174.058 175.510 0.076 0.000 1.444 597 N CA -0.794 52.309 53.050 0.088 0.000 0.837 597 N CB 1.494 39.940 38.487 -0.068 0.000 1.489 597 N HN -0.119 nan 8.380 nan 0.000 0.529 598 R N 0.610 121.027 120.500 -0.139 0.000 2.308 598 R HA 0.368 4.708 4.340 -0.000 0.000 0.305 598 R C -1.473 174.642 176.300 -0.307 0.000 1.053 598 R CA 0.171 56.211 56.100 -0.100 0.000 0.957 598 R CB 0.072 30.323 30.300 -0.083 0.000 1.022 598 R HN 0.470 nan 8.270 nan 0.000 0.461 599 Y N 0.935 121.287 120.300 0.085 0.000 2.477 599 Y HA 0.294 4.844 4.550 -0.000 0.000 0.347 599 Y C 0.020 175.962 175.900 0.071 0.000 0.981 599 Y CA -0.899 57.269 58.100 0.113 0.000 1.033 599 Y CB 2.721 41.324 38.460 0.238 0.000 1.245 599 Y HN 0.523 nan 8.280 nan 0.000 0.455 600 T N 3.886 118.564 114.554 0.206 0.000 3.465 600 T HA 0.210 4.560 4.350 -0.000 0.000 0.323 600 T C -0.056 174.723 174.700 0.133 0.000 1.774 600 T CA -0.518 61.656 62.100 0.123 0.000 1.348 600 T CB -0.351 68.560 68.868 0.071 0.000 1.147 600 T HN 0.303 nan 8.240 nan 0.000 0.778 601 L N 3.121 124.431 121.223 0.145 0.000 2.838 601 L HA 0.003 4.343 4.340 -0.000 0.000 0.287 601 L C 0.915 177.819 176.870 0.057 0.000 1.124 601 L CA 1.060 55.963 54.840 0.105 0.000 1.091 601 L CB -0.948 41.155 42.059 0.072 0.000 1.448 601 L HN 0.559 nan 8.230 nan 0.000 0.455 602 Q N 1.969 121.800 119.800 0.053 0.000 2.314 602 Q HA 0.589 4.929 4.340 -0.000 0.000 0.258 602 Q C 0.010 176.014 176.000 0.007 0.000 0.954 602 Q CA -0.067 55.748 55.803 0.020 0.000 0.890 602 Q CB 1.770 30.518 28.738 0.017 0.000 1.210 602 Q HN 0.774 nan 8.270 nan 0.000 0.410 603 A N 1.553 124.363 122.820 -0.017 0.000 2.806 603 A HA 0.646 4.966 4.320 -0.000 0.000 0.310 603 A C -0.924 176.622 177.584 -0.064 0.000 1.169 603 A CA -0.393 51.628 52.037 -0.027 0.000 0.621 603 A CB 0.664 19.658 19.000 -0.010 0.000 1.412 603 A HN 0.704 nan 8.150 nan 0.000 0.576 604 S N -1.384 114.275 115.700 -0.069 0.000 2.738 604 S HA 0.541 5.011 4.470 -0.000 0.000 0.284 604 S C 0.846 175.373 174.600 -0.121 0.000 1.146 604 S CA 0.527 58.648 58.200 -0.131 0.000 0.997 604 S CB 0.903 64.016 63.200 -0.145 0.000 1.081 604 S HN 0.810 nan 8.310 nan 0.000 0.553 605 T N 0.767 115.197 114.554 -0.207 0.000 2.737 605 T HA 0.021 4.371 4.350 -0.000 0.000 0.265 605 T C 1.377 176.018 174.700 -0.099 0.000 1.038 605 T CA 1.364 63.374 62.100 -0.150 0.000 1.144 605 T CB -0.722 68.025 68.868 -0.202 0.000 0.866 605 T HN 0.583 nan 8.240 nan 0.000 0.434 606 F N 1.629 121.364 119.950 -0.359 0.000 2.250 606 F HA -0.154 4.373 4.527 -0.000 0.000 0.301 606 F C 2.862 178.562 175.800 -0.166 0.000 1.077 606 F CA 0.556 58.316 58.000 -0.401 0.000 1.348 606 F CB -0.257 38.579 39.000 -0.273 0.000 1.040 606 F HN 0.269 nan 8.300 nan 0.000 0.509 607 Q N -0.349 119.499 119.800 0.080 0.000 2.061 607 Q HA -0.131 4.209 4.340 -0.000 0.000 0.195 607 Q C 2.386 178.425 176.000 0.065 0.000 0.967 607 Q CA 0.844 56.684 55.803 0.061 0.000 0.829 607 Q CB -0.091 28.662 28.738 0.025 0.000 0.900 607 Q HN 0.308 nan 8.270 nan 0.000 0.450 608 M N 0.721 120.349 119.600 0.046 0.000 2.116 608 M HA -0.265 4.215 4.480 -0.000 0.000 0.255 608 M C 2.304 178.672 176.300 0.113 0.000 1.075 608 M CA 1.762 57.100 55.300 0.064 0.000 1.087 608 M CB -1.253 31.379 32.600 0.053 0.000 1.340 608 M HN 0.278 nan 8.290 nan 0.000 0.402 609 A N 1.356 124.271 122.820 0.158 0.000 1.852 609 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 609 A C 1.936 179.629 177.584 0.182 0.000 1.215 609 A CA 2.331 54.518 52.037 0.250 0.000 0.641 609 A CB -0.968 18.297 19.000 0.441 0.000 0.838 609 A HN 0.586 nan 8.150 nan 0.000 0.450 610 I N -2.259 118.412 120.570 0.169 0.000 3.059 610 I HA 0.073 4.243 4.170 -0.000 0.000 0.270 610 I C 1.828 178.090 176.117 0.241 0.000 1.238 610 I CA 1.096 62.502 61.300 0.177 0.000 1.478 610 I CB -1.281 36.818 38.000 0.165 0.000 1.097 610 I HN 0.271 nan 8.210 nan 0.000 0.455 611 L N 0.335 121.665 121.223 0.178 0.000 2.552 611 L HA 0.072 4.412 4.340 -0.000 0.000 0.227 611 L C 2.222 179.201 176.870 0.183 0.000 1.146 611 L CA 0.554 55.491 54.840 0.162 0.000 0.858 611 L CB -0.004 42.096 42.059 0.069 0.000 0.969 611 L HN 0.242 nan 8.230 nan 0.000 0.451 612 L N -1.510 119.811 121.223 0.163 0.000 2.609 612 L HA 0.054 4.394 4.340 -0.000 0.000 0.230 612 L C 1.536 178.450 176.870 0.074 0.000 1.087 612 L CA -0.050 54.856 54.840 0.110 0.000 0.874 612 L CB 0.128 42.235 42.059 0.080 0.000 1.114 612 L HN 0.160 nan 8.230 nan 0.000 0.488 613 Q N -0.237 119.594 119.800 0.051 0.000 2.408 613 Q HA -0.024 4.316 4.340 -0.000 0.000 0.214 613 Q C 0.036 175.775 176.000 -0.435 0.000 0.957 613 Q CA 0.679 56.382 55.803 -0.166 0.000 0.965 613 Q CB -0.062 28.559 28.738 -0.194 0.000 0.991 613 Q HN 0.514 nan 8.270 nan 0.000 0.505 614 Y N -1.396 118.882 120.300 -0.036 0.000 2.612 614 Y HA 0.217 4.767 4.550 -0.000 0.000 0.250 614 Y C 1.204 177.080 175.900 -0.041 0.000 1.175 614 Y CA -0.228 57.854 58.100 -0.031 0.000 1.205 614 Y CB 0.489 38.954 38.460 0.008 0.000 1.201 614 Y HN 0.250 nan 8.280 nan 0.000 0.532 615 N N -1.351 117.352 118.700 0.006 0.000 2.415 615 N HA 0.016 4.756 4.740 -0.000 0.000 0.174 615 N C 0.792 176.272 175.510 -0.050 0.000 1.048 615 N CA 0.536 53.580 53.050 -0.009 0.000 0.895 615 N CB 0.381 38.861 38.487 -0.013 0.000 1.036 615 N HN 0.055 nan 8.380 nan 0.000 0.449 616 T N 1.019 115.508 114.554 -0.108 0.000 3.440 616 T HA 0.092 4.442 4.350 -0.000 0.000 0.308 616 T C -0.047 174.547 174.700 -0.178 0.000 1.249 616 T CA -0.397 61.616 62.100 -0.144 0.000 0.903 616 T CB 0.094 68.851 68.868 -0.186 0.000 2.240 616 T HN 0.038 nan 8.240 nan 0.000 0.546 617 E N 2.179 122.224 120.200 -0.258 0.000 2.351 617 E HA 0.091 4.441 4.350 -0.000 0.000 0.266 617 E C 0.242 176.666 176.600 -0.293 0.000 1.031 617 E CA -0.347 55.906 56.400 -0.246 0.000 0.911 617 E CB 0.155 29.701 29.700 -0.257 0.000 0.986 617 E HN 0.334 nan 8.360 nan 0.000 0.446 618 D N 2.129 122.461 120.400 -0.113 0.000 1.676 618 D HA -0.267 4.373 4.640 -0.000 0.000 0.600 618 D C 0.402 176.657 176.300 -0.074 0.000 1.154 618 D CA 1.674 55.669 54.000 -0.008 0.000 1.563 618 D CB -0.393 40.449 40.800 0.070 0.000 1.727 618 D HN 0.583 nan 8.370 nan 0.000 0.525 619 A N -0.865 122.018 122.820 0.106 0.000 2.310 619 A HA 0.468 4.788 4.320 -0.000 0.000 0.299 619 A C -0.780 176.955 177.584 0.252 0.000 1.147 619 A CA -0.288 51.850 52.037 0.169 0.000 0.818 619 A CB 0.637 19.812 19.000 0.292 0.000 1.096 619 A HN 0.310 nan 8.150 nan 0.000 0.495 620 Y N -0.407 119.849 120.300 -0.074 0.000 2.675 620 Y HA 0.700 5.250 4.550 -0.000 0.000 0.328 620 Y C 0.920 176.816 175.900 -0.007 0.000 1.092 620 Y CA -0.851 57.215 58.100 -0.055 0.000 1.190 620 Y CB 1.838 40.234 38.460 -0.105 0.000 1.350 620 Y HN 0.705 nan 8.280 nan 0.000 0.525 621 T N -0.556 113.999 114.554 0.002 0.000 2.940 621 T HA 0.478 4.828 4.350 -0.000 0.000 0.288 621 T C 0.956 175.658 174.700 0.004 0.000 1.033 621 T CA -0.329 61.765 62.100 -0.010 0.000 1.033 621 T CB 0.673 69.494 68.868 -0.078 0.000 1.079 621 T HN 0.397 nan 8.240 nan 0.000 0.496 622 V N 3.466 123.388 119.914 0.013 0.000 2.289 622 V HA -0.379 3.741 4.120 -0.000 0.000 0.250 622 V C 2.686 178.780 176.094 -0.001 0.000 1.034 622 V CA 2.735 65.042 62.300 0.012 0.000 1.093 622 V CB -1.289 30.534 31.823 0.001 0.000 0.742 622 V HN 0.982 nan 8.190 nan 0.000 0.491 623 Q N -0.822 118.964 119.800 -0.023 0.000 2.045 623 Q HA -0.325 4.015 4.340 -0.000 0.000 0.206 623 Q C 2.383 178.363 176.000 -0.033 0.000 0.991 623 Q CA 2.164 57.948 55.803 -0.032 0.000 0.851 623 Q CB -0.309 28.403 28.738 -0.044 0.000 0.911 623 Q HN 0.759 nan 8.270 nan 0.000 0.418 624 Q N 0.103 119.862 119.800 -0.069 0.000 2.368 624 Q HA -0.165 4.175 4.340 -0.000 0.000 0.210 624 Q C 1.427 177.482 176.000 0.090 0.000 0.982 624 Q CA 0.705 56.458 55.803 -0.084 0.000 0.884 624 Q CB 0.184 28.686 28.738 -0.394 0.000 0.933 624 Q HN 0.220 nan 8.270 nan 0.000 0.460 625 L N -1.132 120.133 121.223 0.069 0.000 2.638 625 L HA 0.140 4.480 4.340 -0.000 0.000 0.232 625 L C 1.558 178.454 176.870 0.043 0.000 1.099 625 L CA 0.912 55.807 54.840 0.092 0.000 0.883 625 L CB 0.323 42.442 42.059 0.100 0.000 1.136 625 L HN 0.019 nan 8.230 nan 0.000 0.492 626 T N -1.129 113.434 114.554 0.015 0.000 2.901 626 T HA -0.047 4.303 4.350 -0.000 0.000 0.252 626 T C 1.297 175.976 174.700 -0.035 0.000 1.035 626 T CA 1.154 63.248 62.100 -0.009 0.000 1.142 626 T CB -0.034 68.823 68.868 -0.018 0.000 0.869 626 T HN 0.251 nan 8.240 nan 0.000 0.442 627 D N 1.750 122.129 120.400 -0.035 0.000 2.144 627 D HA -0.064 4.576 4.640 -0.000 0.000 0.199 627 D C 2.351 178.606 176.300 -0.076 0.000 0.984 627 D CA 0.929 54.896 54.000 -0.055 0.000 0.834 627 D CB -0.273 40.503 40.800 -0.040 0.000 0.955 627 D HN 0.260 nan 8.370 nan 0.000 0.465 628 S N 0.235 115.907 115.700 -0.046 0.000 2.381 628 S HA -0.212 4.258 4.470 -0.000 0.000 0.230 628 S C 2.222 176.735 174.600 -0.145 0.000 1.052 628 S CA 2.288 60.452 58.200 -0.061 0.000 1.068 628 S CB -0.480 62.710 63.200 -0.017 0.000 0.918 628 S HN 0.565 nan 8.310 nan 0.000 0.448 629 T N -2.201 112.247 114.554 -0.178 0.000 3.000 629 T HA 0.227 4.577 4.350 -0.000 0.000 0.248 629 T C 0.586 174.976 174.700 -0.517 0.000 1.034 629 T CA 0.446 62.277 62.100 -0.449 0.000 1.060 629 T CB -0.327 68.439 68.868 -0.171 0.000 0.983 629 T HN 0.306 nan 8.240 nan 0.000 0.482 630 Q N 0.682 120.333 119.800 -0.248 0.000 2.454 630 Q HA -0.165 4.175 4.340 -0.000 0.000 0.341 630 Q C 0.064 175.952 176.000 -0.187 0.000 1.437 630 Q CA 0.129 55.818 55.803 -0.190 0.000 0.935 630 Q CB -1.486 27.139 28.738 -0.188 0.000 1.164 630 Q HN 0.756 nan 8.270 nan 0.000 0.373 631 I N 0.081 120.589 120.570 -0.102 0.000 2.731 631 I HA 0.148 4.318 4.170 -0.000 0.000 0.235 631 I C 0.670 176.730 176.117 -0.095 0.000 1.064 631 I CA 0.600 61.868 61.300 -0.053 0.000 1.439 631 I CB 0.194 38.113 38.000 -0.135 0.000 1.255 631 I HN 0.239 nan 8.210 nan 0.000 0.446 632 K N 0.728 121.065 120.400 -0.104 0.000 2.560 632 K HA 0.092 4.412 4.320 -0.000 0.000 0.276 632 K C 0.173 176.738 176.600 -0.057 0.000 1.025 632 K CA -0.286 55.961 56.287 -0.067 0.000 0.974 632 K CB 1.109 33.580 32.500 -0.049 0.000 1.347 632 K HN 0.036 nan 8.250 nan 0.000 0.447 633 M N 2.956 122.532 119.600 -0.039 0.000 2.213 633 M HA -0.120 4.360 4.480 -0.000 0.000 0.263 633 M C 0.926 177.215 176.300 -0.019 0.000 1.062 633 M CA 2.720 58.003 55.300 -0.029 0.000 1.105 633 M CB -0.562 32.025 32.600 -0.022 0.000 1.385 633 M HN 0.816 nan 8.290 nan 0.000 0.417 634 D N -0.059 120.334 120.400 -0.012 0.000 2.162 634 D HA -0.127 4.513 4.640 -0.000 0.000 0.205 634 D C 2.075 178.375 176.300 -0.000 0.000 0.964 634 D CA 0.992 54.990 54.000 -0.004 0.000 0.847 634 D CB -0.594 40.207 40.800 0.001 0.000 0.988 634 D HN 0.490 nan 8.370 nan 0.000 0.480 635 I N -0.244 120.327 120.570 0.001 0.000 2.700 635 I HA -0.173 3.997 4.170 -0.000 0.000 0.261 635 I C 1.764 177.879 176.117 -0.004 0.000 1.219 635 I CA 0.440 61.747 61.300 0.010 0.000 1.463 635 I CB -0.009 38.003 38.000 0.021 0.000 1.092 635 I HN 0.129 nan 8.210 nan 0.000 0.452 636 L N 0.938 122.144 121.223 -0.029 0.000 2.081 636 L HA -0.222 4.118 4.340 -0.000 0.000 0.212 636 L C 2.514 179.381 176.870 -0.004 0.000 1.080 636 L CA 2.254 57.071 54.840 -0.038 0.000 0.754 636 L CB -0.713 41.324 42.059 -0.036 0.000 0.893 636 L HN 0.309 nan 8.230 nan 0.000 0.433 637 A N -2.069 120.754 122.820 0.004 0.000 2.016 637 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 637 A C 2.106 179.701 177.584 0.018 0.000 1.162 637 A CA 0.853 52.897 52.037 0.012 0.000 0.662 637 A CB -0.317 18.688 19.000 0.009 0.000 0.812 637 A HN 0.531 nan 8.150 nan 0.000 0.450 638 Q N -0.228 119.585 119.800 0.022 0.000 1.998 638 Q HA -0.215 4.125 4.340 -0.000 0.000 0.209 638 Q C 2.178 178.201 176.000 0.039 0.000 1.002 638 Q CA 2.344 58.167 55.803 0.032 0.000 0.858 638 Q CB -0.523 28.242 28.738 0.046 0.000 0.932 638 Q HN 0.503 nan 8.270 nan 0.000 0.416 639 V N 1.328 121.273 119.914 0.052 0.000 2.261 639 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 639 V C 2.306 178.425 176.094 0.041 0.000 1.047 639 V CA 1.465 63.802 62.300 0.062 0.000 1.015 639 V CB -0.825 31.052 31.823 0.091 0.000 0.642 639 V HN 0.438 nan 8.190 nan 0.000 0.446 640 L N 0.349 121.594 121.223 0.037 0.000 1.978 640 L HA -0.325 4.015 4.340 -0.000 0.000 0.218 640 L C 2.631 179.513 176.870 0.020 0.000 1.075 640 L CA 2.879 57.740 54.840 0.035 0.000 0.767 640 L CB -1.172 40.908 42.059 0.036 0.000 0.890 640 L HN 0.571 nan 8.230 nan 0.000 0.434 641 Q N -0.477 119.332 119.800 0.015 0.000 2.173 641 Q HA -0.256 4.084 4.340 -0.000 0.000 0.208 641 Q C 2.228 178.226 176.000 -0.004 0.000 0.989 641 Q CA 2.314 58.120 55.803 0.005 0.000 0.872 641 Q CB -0.136 28.606 28.738 0.007 0.000 0.909 641 Q HN 0.654 nan 8.270 nan 0.000 0.420 642 I N 0.252 120.823 120.570 0.002 0.000 2.113 642 I HA -0.293 3.877 4.170 -0.000 0.000 0.238 642 I C 2.163 178.264 176.117 -0.027 0.000 1.070 642 I CA 0.684 61.980 61.300 -0.006 0.000 1.332 642 I CB -0.447 37.557 38.000 0.006 0.000 1.044 642 I HN 0.308 nan 8.210 nan 0.000 0.402 643 L N 0.679 121.888 121.223 -0.024 0.000 2.089 643 L HA -0.246 4.094 4.340 -0.000 0.000 0.213 643 L C 2.579 179.398 176.870 -0.084 0.000 1.079 643 L CA 1.990 56.798 54.840 -0.055 0.000 0.758 643 L CB -1.442 40.600 42.059 -0.029 0.000 0.891 643 L HN 0.346 nan 8.230 nan 0.000 0.433 644 L N -0.620 120.570 121.223 -0.055 0.000 2.083 644 L HA -0.244 4.096 4.340 -0.000 0.000 0.209 644 L C 2.620 179.439 176.870 -0.086 0.000 1.083 644 L CA 1.378 56.178 54.840 -0.066 0.000 0.752 644 L CB -0.556 41.482 42.059 -0.035 0.000 0.899 644 L HN 0.271 nan 8.230 nan 0.000 0.433 645 K N 0.484 120.844 120.400 -0.066 0.000 2.103 645 K HA -0.065 4.255 4.320 -0.000 0.000 0.204 645 K C 1.326 177.880 176.600 -0.077 0.000 1.052 645 K CA 0.615 56.865 56.287 -0.062 0.000 0.945 645 K CB 0.105 32.583 32.500 -0.036 0.000 0.722 645 K HN 0.329 nan 8.250 nan 0.000 0.443 646 S N 0.597 116.242 115.700 -0.092 0.000 2.580 646 S HA 0.036 4.506 4.470 -0.000 0.000 0.266 646 S C 0.131 174.617 174.600 -0.190 0.000 1.354 646 S CA -0.197 57.923 58.200 -0.133 0.000 1.008 646 S CB 0.810 63.899 63.200 -0.186 0.000 0.898 646 S HN 0.100 nan 8.310 nan 0.000 0.555 647 K N 1.701 121.957 120.400 -0.240 0.000 2.969 647 K HA 0.419 4.739 4.320 -0.000 0.000 0.222 647 K C 0.071 176.453 176.600 -0.362 0.000 1.172 647 K CA -0.020 56.102 56.287 -0.276 0.000 1.192 647 K CB -0.117 32.250 32.500 -0.222 0.000 1.111 647 K HN 0.425 nan 8.250 nan 0.000 0.457 648 L N -0.430 120.544 121.223 -0.415 0.000 2.200 648 L HA 0.183 4.523 4.340 -0.000 0.000 0.200 648 L C -0.121 176.619 176.870 -0.217 0.000 1.072 648 L CA 0.902 55.514 54.840 -0.380 0.000 0.787 648 L CB 0.069 41.899 42.059 -0.382 0.000 0.957 648 L HN 0.139 nan 8.230 nan 0.000 0.459 649 L N -0.061 121.045 121.223 -0.195 0.000 2.301 649 L HA 0.405 4.745 4.340 -0.000 0.000 0.278 649 L C -0.516 176.310 176.870 -0.074 0.000 1.022 649 L CA -0.092 54.667 54.840 -0.135 0.000 0.854 649 L CB 0.954 42.959 42.059 -0.090 0.000 1.226 649 L HN -0.274 nan 8.230 nan 0.000 0.429 650 V N 3.135 123.025 119.914 -0.039 0.000 2.834 650 V HA 0.483 4.603 4.120 -0.000 0.000 0.313 650 V C 0.795 176.899 176.094 0.016 0.000 1.060 650 V CA -0.947 61.330 62.300 -0.038 0.000 0.989 650 V CB 1.868 33.651 31.823 -0.068 0.000 1.041 650 V HN 0.481 nan 8.190 nan 0.000 0.459 651 L N 1.271 122.497 121.223 0.005 0.000 2.540 651 L HA 0.250 4.590 4.340 -0.000 0.000 0.215 651 L C 1.483 178.374 176.870 0.035 0.000 1.204 651 L CA -0.246 54.608 54.840 0.023 0.000 0.841 651 L CB 0.160 42.224 42.059 0.010 0.000 1.420 651 L HN 0.687 nan 8.230 nan 0.000 0.519 652 E N -0.922 119.299 120.200 0.035 0.000 2.170 652 E HA -0.047 4.303 4.350 -0.000 0.000 0.191 652 E C -0.176 176.441 176.600 0.029 0.000 0.981 652 E CA 0.476 56.898 56.400 0.038 0.000 0.830 652 E CB 0.042 29.762 29.700 0.033 0.000 0.775 652 E HN 0.339 nan 8.360 nan 0.000 0.470 653 D N 0.250 120.661 120.400 0.019 0.000 2.217 653 D HA 0.027 4.667 4.640 -0.000 0.000 0.243 653 D C 0.543 176.846 176.300 0.005 0.000 1.054 653 D CA -0.184 53.823 54.000 0.013 0.000 0.838 653 D CB 1.136 41.941 40.800 0.008 0.000 1.162 653 D HN -0.179 nan 8.370 nan 0.000 0.472 654 E N 2.468 122.671 120.200 0.006 0.000 2.007 654 E HA -0.143 4.207 4.350 -0.000 0.000 0.203 654 E C 0.326 176.918 176.600 -0.013 0.000 1.020 654 E CA 0.882 57.279 56.400 -0.005 0.000 0.845 654 E CB -0.401 29.300 29.700 0.002 0.000 0.779 654 E HN 0.538 nan 8.360 nan 0.000 0.466 655 N N 1.412 120.107 118.700 -0.008 0.000 2.301 655 N HA 0.127 4.867 4.740 -0.000 0.000 0.267 655 N C -0.456 175.048 175.510 -0.010 0.000 1.304 655 N CA 0.805 53.850 53.050 -0.009 0.000 0.851 655 N CB 0.504 38.988 38.487 -0.005 0.000 1.070 655 N HN 0.222 nan 8.380 nan 0.000 0.483 656 A N 2.733 125.545 122.820 -0.014 0.000 2.599 656 A HA 0.153 4.473 4.320 -0.000 0.000 0.306 656 A C -0.754 176.820 177.584 -0.017 0.000 1.014 656 A CA -0.828 51.200 52.037 -0.014 0.000 0.784 656 A CB 0.454 19.446 19.000 -0.014 0.000 1.229 656 A HN 0.532 nan 8.150 nan 0.000 0.398 657 N N 1.994 120.686 118.700 -0.013 0.000 3.229 657 N HA 0.301 5.041 4.740 -0.000 0.000 0.275 657 N C 1.332 176.834 175.510 -0.013 0.000 1.225 657 N CA 0.304 53.346 53.050 -0.013 0.000 1.119 657 N CB 0.270 38.752 38.487 -0.009 0.000 1.392 657 N HN 1.056 nan 8.380 nan 0.000 0.520 658 V N -1.190 118.713 119.914 -0.018 0.000 2.592 658 V HA -0.307 3.813 4.120 -0.000 0.000 0.262 658 V C 1.249 177.336 176.094 -0.012 0.000 1.108 658 V CA 1.825 64.115 62.300 -0.018 0.000 1.121 658 V CB -0.425 31.381 31.823 -0.028 0.000 0.689 658 V HN 0.368 nan 8.190 nan 0.000 0.479 659 D N 0.458 120.852 120.400 -0.011 0.000 2.091 659 D HA -0.071 4.569 4.640 -0.000 0.000 0.199 659 D C 2.308 178.607 176.300 -0.003 0.000 0.980 659 D CA 1.869 55.865 54.000 -0.006 0.000 0.831 659 D CB -0.063 40.733 40.800 -0.006 0.000 0.987 659 D HN 0.669 nan 8.370 nan 0.000 0.460 660 E N 0.385 120.583 120.200 -0.003 0.000 2.162 660 E HA 0.065 4.415 4.350 -0.000 0.000 0.193 660 E C 0.632 177.231 176.600 -0.001 0.000 0.953 660 E CA -0.146 56.253 56.400 -0.002 0.000 0.849 660 E CB 0.501 30.199 29.700 -0.002 0.000 0.810 660 E HN -0.093 nan 8.360 nan 0.000 0.470 661 V N 3.227 123.139 119.914 -0.003 0.000 3.086 661 V HA -0.254 3.866 4.120 -0.000 0.000 0.273 661 V C 0.996 177.090 176.094 -0.000 0.000 1.480 661 V CA 1.166 63.465 62.300 -0.002 0.000 1.481 661 V CB 0.026 31.847 31.823 -0.003 0.000 0.944 661 V HN 0.230 nan 8.190 nan 0.000 0.532 662 E N 2.769 122.969 120.200 0.000 0.000 4.145 662 E HA 0.681 5.031 4.350 -0.000 0.000 0.483 662 E C -0.807 175.794 176.600 0.002 0.000 0.739 662 E CA -0.650 55.751 56.400 0.001 0.000 2.968 662 E CB 0.398 30.099 29.700 0.001 0.000 2.129 662 E HN 0.453 nan 8.360 nan 0.000 0.614 663 L N 0.006 121.230 121.223 0.002 0.000 2.549 663 L HA 0.421 4.761 4.340 -0.000 0.000 0.259 663 L C -0.971 175.900 176.870 0.002 0.000 0.934 663 L CA -0.638 54.204 54.840 0.003 0.000 0.865 663 L CB 1.997 44.059 42.059 0.006 0.000 1.352 663 L HN 0.290 nan 8.230 nan 0.000 0.410 664 K N 2.079 122.480 120.400 0.001 0.000 2.400 664 K HA 0.509 4.829 4.320 -0.000 0.000 0.246 664 K C -2.151 174.447 176.600 -0.003 0.000 0.995 664 K CA -1.626 54.660 56.287 -0.002 0.000 0.840 664 K CB 2.318 34.816 32.500 -0.003 0.000 1.293 664 K HN 0.134 nan 8.250 nan 0.000 0.445 665 P HA -0.017 nan 4.420 nan 0.000 0.242 665 P C -0.476 176.811 177.300 -0.021 0.000 1.197 665 P CA 1.072 64.163 63.100 -0.015 0.000 0.765 665 P CB 0.290 31.979 31.700 -0.018 0.000 0.936 666 D N -2.701 117.689 120.400 -0.016 0.000 2.479 666 D HA 0.065 4.705 4.640 -0.000 0.000 0.218 666 D C 0.298 176.591 176.300 -0.011 0.000 1.177 666 D CA 0.434 54.422 54.000 -0.019 0.000 0.830 666 D CB 0.358 41.147 40.800 -0.017 0.000 1.014 666 D HN -0.001 nan 8.370 nan 0.000 0.503 667 T N 0.452 115.004 114.554 -0.003 0.000 2.855 667 T HA 0.475 4.825 4.350 -0.000 0.000 0.281 667 T C -0.479 174.231 174.700 0.018 0.000 1.007 667 T CA -0.632 61.473 62.100 0.007 0.000 1.009 667 T CB 0.783 69.657 68.868 0.010 0.000 0.983 667 T HN -0.249 nan 8.240 nan 0.000 0.455 668 L N 4.622 125.862 121.223 0.029 0.000 2.395 668 L HA 0.533 4.873 4.340 -0.000 0.000 0.269 668 L C -0.322 176.592 176.870 0.075 0.000 1.133 668 L CA -0.011 54.861 54.840 0.053 0.000 0.812 668 L CB 0.619 42.714 42.059 0.060 0.000 1.125 668 L HN 0.545 nan 8.230 nan 0.000 0.452 669 I N 3.617 124.256 120.570 0.115 0.000 2.503 669 I HA 0.343 4.513 4.170 -0.000 0.000 0.282 669 I C 0.086 176.356 176.117 0.255 0.000 1.059 669 I CA -0.434 60.952 61.300 0.142 0.000 1.081 669 I CB 0.894 38.975 38.000 0.134 0.000 1.210 669 I HN 0.592 nan 8.210 nan 0.000 0.450 670 K N 5.885 126.424 120.400 0.233 0.000 2.359 670 K HA 0.605 4.925 4.320 -0.000 0.000 0.261 670 K C -0.940 175.713 176.600 0.089 0.000 1.050 670 K CA -0.644 55.863 56.287 0.365 0.000 1.053 670 K CB 1.277 33.934 32.500 0.262 0.000 1.492 670 K HN 0.370 nan 8.250 nan 0.000 0.640 671 L N 1.348 122.580 121.223 0.016 0.000 2.329 671 L HA 0.334 4.674 4.340 -0.000 0.000 0.279 671 L C -1.319 175.559 176.870 0.013 0.000 1.014 671 L CA -0.652 54.035 54.840 -0.254 0.000 0.814 671 L CB 1.197 43.068 42.059 -0.313 0.000 1.257 671 L HN 0.666 nan 8.230 nan 0.000 0.424 672 Y N 5.754 125.957 120.300 -0.161 0.000 2.632 672 Y HA 0.183 4.733 4.550 -0.000 0.000 0.336 672 Y C 0.239 176.036 175.900 -0.172 0.000 1.237 672 Y CA -0.746 57.263 58.100 -0.151 0.000 1.595 672 Y CB 0.064 38.407 38.460 -0.195 0.000 1.508 672 Y HN 0.566 nan 8.280 nan 0.000 0.480 673 L N 5.818 126.912 121.223 -0.215 0.000 2.919 673 L HA 0.120 4.460 4.340 -0.000 0.000 0.289 673 L C 0.847 177.485 176.870 -0.387 0.000 1.050 673 L CA 1.724 56.473 54.840 -0.152 0.000 1.071 673 L CB -0.782 41.218 42.059 -0.098 0.000 1.499 673 L HN 0.899 nan 8.230 nan 0.000 0.443 674 G N 3.539 112.112 108.800 -0.378 0.000 1.801 674 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.203 674 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.203 674 G C 0.090 174.613 174.900 -0.629 0.000 2.274 674 G CA -0.017 44.851 45.100 -0.386 0.000 1.481 674 G HN 1.377 nan 8.290 nan 0.000 0.471 675 Y N 2.571 122.560 120.300 -0.520 0.000 2.861 675 Y HA -0.119 4.431 4.550 -0.000 0.000 0.091 675 Y C 0.372 176.107 175.900 -0.274 0.000 1.957 675 Y CA 0.466 58.331 58.100 -0.392 0.000 1.092 675 Y CB -0.838 37.042 38.460 -0.968 0.000 1.742 675 Y HN 0.579 nan 8.280 nan 0.000 0.314 676 K N 3.780 123.950 120.400 -0.384 0.000 2.233 676 K HA 0.467 4.787 4.320 -0.000 0.000 0.239 676 K C 0.034 176.203 176.600 -0.718 0.000 1.064 676 K CA -0.133 55.945 56.287 -0.349 0.000 0.884 676 K CB 0.710 33.136 32.500 -0.124 0.000 1.166 676 K HN 0.691 nan 8.250 nan 0.000 0.512 677 N N -1.106 117.418 118.700 -0.292 0.000 3.993 677 N HA -0.027 4.713 4.740 -0.000 0.000 0.204 677 N C 0.300 175.826 175.510 0.028 0.000 1.071 677 N CA -0.270 52.665 53.050 -0.192 0.000 1.076 677 N CB 0.743 39.045 38.487 -0.309 0.000 1.644 677 N HN 0.485 nan 8.380 nan 0.000 0.650 678 K N 1.716 122.133 120.400 0.029 0.000 2.032 678 K HA -0.225 4.095 4.320 -0.000 0.000 0.218 678 K C -0.151 176.479 176.600 0.050 0.000 1.054 678 K CA 1.436 57.745 56.287 0.038 0.000 0.941 678 K CB -0.429 32.096 32.500 0.041 0.000 0.720 678 K HN 0.671 nan 8.250 nan 0.000 0.449 679 K N -0.285 120.167 120.400 0.086 0.000 2.568 679 K HA 0.298 4.618 4.320 -0.000 0.000 0.273 679 K C -0.828 175.835 176.600 0.105 0.000 0.951 679 K CA -0.973 55.349 56.287 0.059 0.000 0.854 679 K CB 1.356 33.877 32.500 0.035 0.000 1.424 679 K HN -0.078 nan 8.250 nan 0.000 0.427 680 L N 1.274 122.504 121.223 0.012 0.000 2.356 680 L HA 0.078 4.418 4.340 -0.000 0.000 0.241 680 L C 1.014 177.949 176.870 0.108 0.000 1.242 680 L CA 0.516 55.367 54.840 0.018 0.000 0.820 680 L CB -0.366 41.636 42.059 -0.094 0.000 1.124 680 L HN 0.916 nan 8.230 nan 0.000 0.584 681 R N -0.934 119.636 120.500 0.116 0.000 3.225 681 R HA -0.152 4.188 4.340 -0.000 0.000 0.245 681 R C -1.287 175.090 176.300 0.128 0.000 0.928 681 R CA 0.193 56.357 56.100 0.107 0.000 0.632 681 R CB -1.522 28.812 30.300 0.057 0.000 1.038 681 R HN 0.284 nan 8.270 nan 0.000 0.461 682 V N 2.699 122.731 119.914 0.197 0.000 2.521 682 V HA 0.082 4.202 4.120 -0.000 0.000 0.286 682 V C 0.954 177.115 176.094 0.111 0.000 1.034 682 V CA -0.040 62.362 62.300 0.170 0.000 1.045 682 V CB 1.080 33.047 31.823 0.239 0.000 0.974 682 V HN 0.503 nan 8.190 nan 0.000 0.480 683 N N 5.726 124.472 118.700 0.078 0.000 2.515 683 N HA 0.489 5.229 4.740 -0.000 0.000 0.279 683 N C -0.580 174.955 175.510 0.041 0.000 1.164 683 N CA -0.446 52.634 53.050 0.049 0.000 0.982 683 N CB 1.375 39.886 38.487 0.040 0.000 1.170 683 N HN 0.641 nan 8.380 nan 0.000 0.474 684 I N -0.328 120.256 120.570 0.025 0.000 2.743 684 I HA 0.331 4.501 4.170 -0.000 0.000 0.268 684 I C -0.958 175.164 176.117 0.008 0.000 1.441 684 I CA -0.672 60.637 61.300 0.015 0.000 0.912 684 I CB 0.467 38.469 38.000 0.003 0.000 1.410 684 I HN 0.176 nan 8.210 nan 0.000 0.540 685 N N 2.225 120.933 118.700 0.013 0.000 2.305 685 N HA 0.201 4.941 4.740 -0.000 0.000 0.248 685 N C -0.188 175.334 175.510 0.021 0.000 1.290 685 N CA -0.012 53.044 53.050 0.009 0.000 0.873 685 N CB 2.069 40.558 38.487 0.003 0.000 1.261 685 N HN 0.305 nan 8.380 nan 0.000 0.504 686 V N 3.193 123.119 119.914 0.021 0.000 2.439 686 V HA 0.183 4.303 4.120 -0.000 0.000 0.271 686 V C -1.749 174.358 176.094 0.023 0.000 1.040 686 V CA -1.030 61.284 62.300 0.023 0.000 1.002 686 V CB 0.524 32.360 31.823 0.021 0.000 1.000 686 V HN -0.011 nan 8.190 nan 0.000 0.477 687 P HA -0.004 nan 4.420 nan 0.000 0.267 687 P C 0.592 177.910 177.300 0.031 0.000 1.195 687 P CA 0.224 63.343 63.100 0.032 0.000 0.773 687 P CB 0.343 32.063 31.700 0.034 0.000 0.837 688 M N 1.274 120.896 119.600 0.037 0.000 1.667 688 M HA -0.169 4.311 4.480 -0.000 0.000 0.075 688 M C 1.475 177.791 176.300 0.027 0.000 0.958 688 M CA 1.317 56.636 55.300 0.031 0.000 0.280 688 M CB -0.476 32.147 32.600 0.038 0.000 0.556 688 M HN 0.278 nan 8.290 nan 0.000 0.163 689 K N -0.825 119.589 120.400 0.024 0.000 2.399 689 K HA 0.073 4.393 4.320 -0.000 0.000 0.196 689 K C 2.087 178.701 176.600 0.023 0.000 1.117 689 K CA 0.743 57.042 56.287 0.021 0.000 0.965 689 K CB 0.154 32.663 32.500 0.017 0.000 0.983 689 K HN 0.816 nan 8.250 nan 0.000 0.531 690 T N 1.438 116.006 114.554 0.024 0.000 2.674 690 T HA -0.179 4.171 4.350 -0.000 0.000 0.265 690 T C 1.658 176.374 174.700 0.028 0.000 1.039 690 T CA 1.651 63.765 62.100 0.024 0.000 1.150 690 T CB 0.018 68.901 68.868 0.024 0.000 0.864 690 T HN 0.292 nan 8.240 nan 0.000 0.427 691 E N -0.425 119.795 120.200 0.034 0.000 2.472 691 E HA -0.129 4.221 4.350 -0.000 0.000 0.200 691 E C 2.083 178.704 176.600 0.034 0.000 1.046 691 E CA 0.502 56.924 56.400 0.038 0.000 0.871 691 E CB -0.067 29.662 29.700 0.048 0.000 0.806 691 E HN 0.487 nan 8.360 nan 0.000 0.533 692 Q N 0.525 120.345 119.800 0.032 0.000 2.230 692 Q HA -0.148 4.192 4.340 -0.000 0.000 0.202 692 Q C 1.725 177.747 176.000 0.037 0.000 0.963 692 Q CA 1.344 57.167 55.803 0.034 0.000 0.866 692 Q CB 0.113 28.870 28.738 0.031 0.000 0.931 692 Q HN 0.015 nan 8.270 nan 0.000 0.452 693 K N -0.164 120.254 120.400 0.031 0.000 2.063 693 K HA -0.037 4.283 4.320 -0.000 0.000 0.204 693 K C 1.889 178.505 176.600 0.026 0.000 1.039 693 K CA 1.610 57.913 56.287 0.028 0.000 0.957 693 K CB -0.242 32.269 32.500 0.018 0.000 0.764 693 K HN 0.214 nan 8.250 nan 0.000 0.447 694 Q N 0.537 120.351 119.800 0.023 0.000 2.156 694 Q HA -0.276 4.064 4.340 -0.000 0.000 0.211 694 Q C 1.968 177.977 176.000 0.016 0.000 0.995 694 Q CA 2.084 57.900 55.803 0.021 0.000 0.877 694 Q CB -0.332 28.422 28.738 0.027 0.000 0.920 694 Q HN 0.380 nan 8.270 nan 0.000 0.416 695 E N 0.944 121.155 120.200 0.018 0.000 2.095 695 E HA -0.294 4.056 4.350 -0.000 0.000 0.212 695 E C 1.975 178.559 176.600 -0.026 0.000 1.044 695 E CA 2.035 58.434 56.400 -0.001 0.000 0.857 695 E CB -0.074 29.635 29.700 0.014 0.000 0.764 695 E HN 0.361 nan 8.360 nan 0.000 0.462 696 Q N -0.530 119.285 119.800 0.026 0.000 1.967 696 Q HA -0.230 4.110 4.340 -0.000 0.000 0.202 696 Q C 2.339 178.402 176.000 0.105 0.000 0.985 696 Q CA 1.968 57.823 55.803 0.087 0.000 0.839 696 Q CB -0.325 28.505 28.738 0.152 0.000 0.906 696 Q HN 0.556 nan 8.270 nan 0.000 0.423 697 E N 0.299 120.539 120.200 0.067 0.000 2.038 697 E HA -0.233 4.117 4.350 -0.000 0.000 0.195 697 E C 1.979 178.614 176.600 0.059 0.000 1.000 697 E CA 1.931 58.367 56.400 0.060 0.000 0.803 697 E CB -0.786 28.915 29.700 0.001 0.000 0.750 697 E HN 0.393 nan 8.360 nan 0.000 0.448 698 T N -1.288 113.275 114.554 0.014 0.000 2.685 698 T HA -0.253 4.097 4.350 -0.000 0.000 0.268 698 T C 2.112 176.789 174.700 -0.038 0.000 1.034 698 T CA 2.145 64.241 62.100 -0.007 0.000 1.149 698 T CB -0.863 67.996 68.868 -0.015 0.000 0.860 698 T HN 0.306 nan 8.240 nan 0.000 0.449 699 T N 0.148 114.643 114.554 -0.098 0.000 3.069 699 T HA 0.109 4.459 4.350 -0.000 0.000 0.252 699 T C 1.485 176.066 174.700 -0.199 0.000 1.053 699 T CA -0.014 61.962 62.100 -0.207 0.000 0.964 699 T CB -0.406 68.227 68.868 -0.392 0.000 1.005 699 T HN 0.604 nan 8.240 nan 0.000 0.532 700 H N 0.908 119.910 119.070 -0.113 0.000 2.344 700 H HA 0.219 4.775 4.556 -0.000 0.000 0.307 700 H C 2.002 177.354 175.328 0.041 0.000 1.057 700 H CA 1.374 57.445 56.048 0.038 0.000 1.373 700 H CB 0.216 30.041 29.762 0.104 0.000 1.421 700 H HN 0.202 nan 8.280 nan 0.000 0.532 701 K N 1.173 121.716 120.400 0.238 0.000 2.365 701 K HA -0.055 4.265 4.320 -0.000 0.000 0.197 701 K C 1.798 178.430 176.600 0.053 0.000 1.042 701 K CA 0.508 56.911 56.287 0.193 0.000 0.987 701 K CB -0.334 32.248 32.500 0.135 0.000 0.779 701 K HN 0.234 nan 8.250 nan 0.000 0.484 702 N N 1.055 119.768 118.700 0.022 0.000 2.334 702 N HA -0.210 4.530 4.740 -0.000 0.000 0.187 702 N C 1.544 177.037 175.510 -0.027 0.000 1.016 702 N CA 1.053 54.093 53.050 -0.017 0.000 0.879 702 N CB -0.070 38.386 38.487 -0.051 0.000 0.965 702 N HN 0.282 nan 8.380 nan 0.000 0.438 703 I N 1.966 122.513 120.570 -0.039 0.000 2.208 703 I HA -0.196 3.974 4.170 -0.000 0.000 0.245 703 I C 2.125 178.199 176.117 -0.070 0.000 1.097 703 I CA 1.340 62.612 61.300 -0.047 0.000 1.363 703 I CB -0.410 37.541 38.000 -0.082 0.000 1.051 703 I HN 0.062 nan 8.210 nan 0.000 0.413 704 E N 0.522 120.683 120.200 -0.065 0.000 2.160 704 E HA -0.245 4.105 4.350 -0.000 0.000 0.195 704 E C 2.089 178.651 176.600 -0.063 0.000 0.991 704 E CA 1.217 57.568 56.400 -0.080 0.000 0.810 704 E CB -0.244 29.431 29.700 -0.041 0.000 0.742 704 E HN 0.638 nan 8.360 nan 0.000 0.466 705 E N 0.531 120.711 120.200 -0.034 0.000 2.085 705 E HA -0.179 4.171 4.350 -0.000 0.000 0.194 705 E C 1.567 178.160 176.600 -0.012 0.000 0.994 705 E CA 0.980 57.368 56.400 -0.019 0.000 0.801 705 E CB -0.024 29.671 29.700 -0.009 0.000 0.743 705 E HN 0.282 nan 8.360 nan 0.000 0.453 706 D N 0.073 120.469 120.400 -0.006 0.000 2.277 706 D HA -0.056 4.584 4.640 -0.000 0.000 0.208 706 D C 1.928 178.236 176.300 0.014 0.000 0.962 706 D CA 0.220 54.236 54.000 0.027 0.000 0.865 706 D CB 0.073 40.914 40.800 0.067 0.000 0.939 706 D HN 0.103 nan 8.370 nan 0.000 0.510 707 R N 1.283 121.672 120.500 -0.185 0.000 2.112 707 R HA -0.176 4.164 4.340 -0.000 0.000 0.242 707 R C 1.961 178.200 176.300 -0.101 0.000 1.137 707 R CA 1.225 57.055 56.100 -0.450 0.000 0.944 707 R CB -0.469 29.462 30.300 -0.617 0.000 0.857 707 R HN 0.150 nan 8.270 nan 0.000 0.435 708 K N 0.626 120.982 120.400 -0.073 0.000 2.063 708 K HA 0.128 4.448 4.320 -0.000 0.000 0.204 708 K C 2.317 178.921 176.600 0.007 0.000 1.039 708 K CA 0.454 56.729 56.287 -0.020 0.000 0.957 708 K CB -0.711 31.768 32.500 -0.035 0.000 0.764 708 K HN -0.010 nan 8.250 nan 0.000 0.447 709 L N 0.592 121.816 121.223 0.002 0.000 2.021 709 L HA -0.252 4.088 4.340 -0.000 0.000 0.215 709 L C 2.252 179.142 176.870 0.035 0.000 1.074 709 L CA 1.011 55.857 54.840 0.009 0.000 0.760 709 L CB -0.517 41.550 42.059 0.012 0.000 0.889 709 L HN 0.124 nan 8.230 nan 0.000 0.433 710 L N -0.172 121.092 121.223 0.069 0.000 2.042 710 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 710 L C 2.103 179.025 176.870 0.087 0.000 1.076 710 L CA 1.739 56.634 54.840 0.092 0.000 0.749 710 L CB -0.335 41.816 42.059 0.154 0.000 0.893 710 L HN 0.157 nan 8.230 nan 0.000 0.432 711 I N -0.423 120.206 120.570 0.099 0.000 3.550 711 I HA -0.106 4.064 4.170 -0.000 0.000 0.295 711 I C 0.692 176.837 176.117 0.046 0.000 1.291 711 I CA 0.106 61.454 61.300 0.080 0.000 1.298 711 I CB -0.286 37.776 38.000 0.102 0.000 1.026 711 I HN 0.318 nan 8.210 nan 0.000 0.491 712 Q N 0.503 120.318 119.800 0.026 0.000 2.225 712 Q HA 0.403 4.743 4.340 -0.000 0.000 0.259 712 Q C 0.883 176.955 176.000 0.121 0.000 0.872 712 Q CA 0.076 55.861 55.803 -0.030 0.000 1.042 712 Q CB 1.127 29.748 28.738 -0.195 0.000 1.142 712 Q HN 0.449 nan 8.270 nan 0.000 0.463 713 A N -0.873 122.029 122.820 0.137 0.000 2.642 713 A HA 0.416 4.736 4.320 -0.000 0.000 0.164 713 A C 1.138 178.778 177.584 0.094 0.000 1.594 713 A CA 0.455 52.600 52.037 0.181 0.000 1.137 713 A CB -0.087 19.007 19.000 0.156 0.000 1.353 713 A HN 0.157 nan 8.150 nan 0.000 0.450 714 A N -0.039 122.819 122.820 0.063 0.000 2.345 714 A HA 0.526 4.846 4.320 -0.000 0.000 0.225 714 A C 1.306 178.888 177.584 -0.004 0.000 1.243 714 A CA 0.601 52.652 52.037 0.023 0.000 0.875 714 A CB -0.625 18.388 19.000 0.022 0.000 0.929 714 A HN 0.425 nan 8.150 nan 0.000 0.502 715 I N -1.187 119.390 120.570 0.011 0.000 3.462 715 I HA -0.035 4.135 4.170 -0.000 0.000 0.290 715 I C 1.711 177.777 176.117 -0.085 0.000 1.236 715 I CA 0.436 61.716 61.300 -0.034 0.000 1.418 715 I CB 0.385 38.391 38.000 0.010 0.000 1.102 715 I HN 0.127 nan 8.210 nan 0.000 0.441 716 V N 0.763 120.648 119.914 -0.049 0.000 2.446 716 V HA -0.093 4.027 4.120 -0.000 0.000 0.244 716 V C 2.389 178.411 176.094 -0.120 0.000 1.039 716 V CA 1.157 63.386 62.300 -0.119 0.000 1.045 716 V CB -0.715 31.099 31.823 -0.015 0.000 0.681 716 V HN 0.303 nan 8.190 nan 0.000 0.459 717 R N 0.007 120.470 120.500 -0.060 0.000 2.174 717 R HA -0.228 4.111 4.340 -0.000 0.000 0.253 717 R C 1.890 178.143 176.300 -0.078 0.000 1.165 717 R CA 1.893 57.960 56.100 -0.054 0.000 0.984 717 R CB -0.420 29.857 30.300 -0.037 0.000 0.873 717 R HN 0.445 nan 8.270 nan 0.000 0.456 718 I N -0.845 119.662 120.570 -0.106 0.000 3.526 718 I HA -0.018 4.152 4.170 -0.000 0.000 0.294 718 I C 2.039 178.061 176.117 -0.158 0.000 1.229 718 I CA 0.500 61.731 61.300 -0.114 0.000 1.408 718 I CB -0.102 37.830 38.000 -0.114 0.000 1.127 718 I HN 0.048 nan 8.210 nan 0.000 0.439 719 M N 0.432 119.889 119.600 -0.237 0.000 2.706 719 M HA -0.166 4.313 4.480 -0.000 0.000 0.251 719 M C 1.693 177.763 176.300 -0.383 0.000 1.070 719 M CA 1.102 56.154 55.300 -0.412 0.000 1.073 719 M CB -0.021 32.180 32.600 -0.666 0.000 1.449 719 M HN -0.076 nan 8.290 nan 0.000 0.531 720 K N 0.552 120.839 120.400 -0.189 0.000 2.044 720 K HA -0.091 4.229 4.320 -0.000 0.000 0.210 720 K C 1.158 177.743 176.600 -0.025 0.000 1.049 720 K CA 1.480 57.724 56.287 -0.071 0.000 0.927 720 K CB -0.146 32.329 32.500 -0.041 0.000 0.713 720 K HN 0.367 nan 8.250 nan 0.000 0.443 721 M N 0.684 120.254 119.600 -0.049 0.000 2.549 721 M HA 0.164 4.644 4.480 -0.000 0.000 0.273 721 M C -0.627 175.664 176.300 -0.015 0.000 1.213 721 M CA 0.263 55.555 55.300 -0.014 0.000 0.976 721 M CB 0.008 32.596 32.600 -0.021 0.000 1.457 721 M HN -0.090 nan 8.290 nan 0.000 0.485 722 R N 1.083 121.551 120.500 -0.054 0.000 2.621 722 R HA 0.451 4.791 4.340 -0.000 0.000 0.284 722 R C 0.653 177.012 176.300 0.099 0.000 0.998 722 R CA -0.408 55.669 56.100 -0.038 0.000 0.895 722 R CB 1.902 32.124 30.300 -0.130 0.000 1.195 722 R HN 0.006 nan 8.270 nan 0.000 0.450 723 K N 0.051 120.609 120.400 0.263 0.000 2.570 723 K HA 0.084 4.404 4.320 -0.000 0.000 0.201 723 K C -0.502 176.246 176.600 0.246 0.000 1.730 723 K CA 0.103 56.696 56.287 0.510 0.000 1.034 723 K CB 0.840 33.585 32.500 0.408 0.000 1.471 723 K HN 0.286 nan 8.250 nan 0.000 0.608 724 V N 3.697 123.704 119.914 0.155 0.000 2.558 724 V HA 0.345 4.465 4.120 -0.000 0.000 0.261 724 V C -1.081 175.068 176.094 0.091 0.000 0.958 724 V CA -0.799 61.569 62.300 0.113 0.000 0.852 724 V CB 0.806 32.678 31.823 0.080 0.000 1.067 724 V HN 0.315 nan 8.190 nan 0.000 0.468 725 L N 1.007 122.293 121.223 0.106 0.000 2.283 725 L HA 0.838 5.178 4.340 -0.000 0.000 0.259 725 L C -0.467 176.480 176.870 0.130 0.000 1.027 725 L CA -1.080 53.809 54.840 0.081 0.000 0.828 725 L CB 1.444 43.517 42.059 0.022 0.000 1.380 725 L HN 0.144 nan 8.230 nan 0.000 0.425 726 K N -0.171 120.296 120.400 0.112 0.000 2.182 726 K HA 0.280 4.600 4.320 -0.000 0.000 0.262 726 K C 0.297 177.024 176.600 0.213 0.000 0.957 726 K CA -0.688 55.694 56.287 0.160 0.000 0.842 726 K CB 1.158 33.724 32.500 0.111 0.000 1.099 726 K HN 0.720 nan 8.250 nan 0.000 0.438 727 H N 1.990 121.195 119.070 0.226 0.000 2.566 727 H HA -0.134 4.422 4.556 -0.000 0.000 0.285 727 H C 1.189 176.611 175.328 0.156 0.000 1.041 727 H CA 1.486 57.723 56.048 0.315 0.000 1.207 727 H CB 0.471 30.413 29.762 0.299 0.000 1.353 727 H HN 0.568 nan 8.280 nan 0.000 0.604 728 Q N -0.297 119.662 119.800 0.266 0.000 2.354 728 Q HA -0.016 4.324 4.340 -0.000 0.000 0.203 728 Q C 1.891 177.933 176.000 0.070 0.000 0.933 728 Q CA 0.637 56.550 55.803 0.185 0.000 0.901 728 Q CB 0.352 29.167 28.738 0.127 0.000 1.007 728 Q HN 0.365 nan 8.270 nan 0.000 0.495 729 Q N -0.507 119.310 119.800 0.028 0.000 2.165 729 Q HA 0.018 4.358 4.340 -0.000 0.000 0.197 729 Q C 1.867 177.808 176.000 -0.100 0.000 0.952 729 Q CA 0.620 56.406 55.803 -0.029 0.000 0.848 729 Q CB -0.331 28.393 28.738 -0.024 0.000 0.931 729 Q HN 0.344 nan 8.270 nan 0.000 0.470 730 L N 1.003 122.111 121.223 -0.192 0.000 2.141 730 L HA -0.009 4.331 4.340 -0.000 0.000 0.209 730 L C 0.836 177.565 176.870 -0.234 0.000 1.094 730 L CA 0.857 55.521 54.840 -0.294 0.000 0.763 730 L CB -0.486 41.224 42.059 -0.582 0.000 0.908 730 L HN 0.108 nan 8.230 nan 0.000 0.437 731 L N 1.313 122.408 121.223 -0.213 0.000 2.843 731 L HA 0.073 4.413 4.340 -0.000 0.000 0.296 731 L C 1.238 178.068 176.870 -0.066 0.000 1.228 731 L CA 0.724 55.495 54.840 -0.115 0.000 1.188 731 L CB -1.420 40.622 42.059 -0.029 0.000 1.475 731 L HN 0.595 nan 8.230 nan 0.000 0.433 732 G N 1.657 110.413 108.800 -0.072 0.000 2.260 732 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.179 732 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.179 732 G C 0.498 175.357 174.900 -0.068 0.000 1.002 732 G CA -0.454 44.615 45.100 -0.051 0.000 0.677 732 G HN 0.563 nan 8.290 nan 0.000 0.486 733 E N 0.334 120.473 120.200 -0.101 0.000 2.296 733 E HA 0.381 4.731 4.350 -0.000 0.000 0.196 733 E C 1.085 177.616 176.600 -0.115 0.000 1.143 733 E CA 0.275 56.610 56.400 -0.109 0.000 1.145 733 E CB 0.488 30.108 29.700 -0.134 0.000 1.215 733 E HN 0.370 nan 8.360 nan 0.000 0.447 734 V N -0.242 119.617 119.914 -0.093 0.000 3.392 734 V HA 0.051 4.171 4.120 -0.000 0.000 0.294 734 V C 1.157 177.212 176.094 -0.066 0.000 1.561 734 V CA 0.143 62.396 62.300 -0.079 0.000 1.056 734 V CB 0.290 32.074 31.823 -0.065 0.000 0.882 734 V HN 0.253 nan 8.190 nan 0.000 0.440 735 L N -0.685 120.500 121.223 -0.063 0.000 2.347 735 L HA 0.092 4.432 4.340 -0.000 0.000 0.196 735 L C 2.479 179.303 176.870 -0.076 0.000 1.072 735 L CA 1.215 56.016 54.840 -0.064 0.000 0.817 735 L CB -0.935 41.103 42.059 -0.036 0.000 1.029 735 L HN 0.182 nan 8.230 nan 0.000 0.478 736 T N -0.679 113.837 114.554 -0.064 0.000 2.685 736 T HA -0.309 4.041 4.350 -0.000 0.000 0.268 736 T C 1.371 176.030 174.700 -0.068 0.000 1.034 736 T CA 1.518 63.582 62.100 -0.060 0.000 1.149 736 T CB -0.169 68.668 68.868 -0.052 0.000 0.860 736 T HN 0.232 nan 8.240 nan 0.000 0.449 737 Q N -0.062 119.694 119.800 -0.074 0.000 2.462 737 Q HA 0.473 4.813 4.340 -0.000 0.000 0.395 737 Q C -0.064 175.883 176.000 -0.088 0.000 0.911 737 Q CA -0.171 55.587 55.803 -0.075 0.000 1.112 737 Q CB 0.207 28.905 28.738 -0.066 0.000 1.350 737 Q HN 0.362 nan 8.270 nan 0.000 0.407 738 L N -1.449 119.707 121.223 -0.112 0.000 1.276 738 L HA 0.049 4.389 4.340 -0.000 0.000 0.093 738 L C 0.858 177.586 176.870 -0.237 0.000 1.433 738 L CA 1.413 56.167 54.840 -0.144 0.000 1.166 738 L CB -0.541 41.447 42.059 -0.119 0.000 2.405 738 L HN 0.147 nan 8.230 nan 0.000 0.460 739 S N 0.581 116.132 115.700 -0.248 0.000 2.795 739 S HA -0.037 4.433 4.470 -0.000 0.000 0.236 739 S C 1.108 175.509 174.600 -0.331 0.000 0.973 739 S CA 0.472 58.439 58.200 -0.388 0.000 0.982 739 S CB -1.545 61.538 63.200 -0.195 0.000 0.786 739 S HN 0.667 nan 8.310 nan 0.000 0.538 740 S N 0.588 116.140 115.700 -0.245 0.000 3.048 740 S HA 0.300 4.770 4.470 -0.000 0.000 0.254 740 S C 1.008 175.497 174.600 -0.184 0.000 1.084 740 S CA -0.680 57.419 58.200 -0.169 0.000 1.195 740 S CB -0.228 62.901 63.200 -0.120 0.000 0.870 740 S HN 0.458 nan 8.310 nan 0.000 0.483 741 R N -0.290 120.033 120.500 -0.294 0.000 2.688 741 R HA 0.308 4.648 4.340 -0.000 0.000 0.236 741 R C -0.762 175.492 176.300 -0.078 0.000 0.981 741 R CA 0.416 56.386 56.100 -0.217 0.000 1.139 741 R CB 0.618 30.738 30.300 -0.299 0.000 1.677 741 R HN 0.599 nan 8.270 nan 0.000 0.554 742 F N -1.225 118.732 119.950 0.012 0.000 2.725 742 F HA 0.449 4.976 4.527 -0.000 0.000 0.309 742 F C -0.992 174.810 175.800 0.003 0.000 1.132 742 F CA -1.574 56.434 58.000 0.013 0.000 0.957 742 F CB 0.905 39.919 39.000 0.022 0.000 1.286 742 F HN -0.349 nan 8.300 nan 0.000 0.440 743 K N 2.845 123.430 120.400 0.309 0.000 2.296 743 K HA 0.491 4.811 4.320 -0.000 0.000 0.257 743 K C -2.681 174.023 176.600 0.174 0.000 1.088 743 K CA -1.573 54.827 56.287 0.188 0.000 0.980 743 K CB 0.417 32.974 32.500 0.094 0.000 1.430 743 K HN 0.397 nan 8.250 nan 0.000 0.441 744 P HA 0.045 nan 4.420 nan 0.000 0.266 744 P C -0.607 176.730 177.300 0.061 0.000 1.215 744 P CA 0.046 63.210 63.100 0.107 0.000 0.763 744 P CB 0.587 32.377 31.700 0.150 0.000 0.806 745 R N 1.372 121.890 120.500 0.029 0.000 2.822 745 R HA 0.045 4.385 4.340 -0.000 0.000 0.277 745 R C 1.707 178.023 176.300 0.026 0.000 1.102 745 R CA -0.378 55.737 56.100 0.025 0.000 1.207 745 R CB 0.033 30.342 30.300 0.015 0.000 1.139 745 R HN 0.308 nan 8.270 nan 0.000 0.557 746 V N -1.406 118.523 119.914 0.025 0.000 2.427 746 V HA -0.074 4.046 4.120 -0.000 0.000 0.248 746 V C -0.827 175.283 176.094 0.026 0.000 1.051 746 V CA 0.990 63.306 62.300 0.027 0.000 1.048 746 V CB -1.331 30.506 31.823 0.024 0.000 0.666 746 V HN 0.784 nan 8.190 nan 0.000 0.456 747 P HA 0.047 nan 4.420 nan 0.000 0.222 747 P C 1.726 179.035 177.300 0.016 0.000 1.157 747 P CA 1.756 64.867 63.100 0.019 0.000 0.816 747 P CB -0.091 31.618 31.700 0.014 0.000 0.813 748 V N -2.465 117.455 119.914 0.010 0.000 3.623 748 V HA 0.030 4.150 4.120 -0.000 0.000 0.274 748 V C 1.899 177.996 176.094 0.005 0.000 1.244 748 V CA 0.523 62.823 62.300 -0.001 0.000 1.182 748 V CB -1.675 30.136 31.823 -0.020 0.000 0.925 748 V HN 0.012 nan 8.190 nan 0.000 0.462 749 I N -1.544 119.040 120.570 0.023 0.000 3.081 749 I HA 0.308 4.478 4.170 -0.000 0.000 0.274 749 I C 1.380 177.524 176.117 0.046 0.000 1.178 749 I CA 0.129 61.452 61.300 0.037 0.000 1.460 749 I CB -0.086 37.942 38.000 0.047 0.000 1.137 749 I HN 0.162 nan 8.210 nan 0.000 0.443 750 K N 2.601 123.029 120.400 0.047 0.000 2.229 750 K HA 0.219 4.539 4.320 -0.000 0.000 0.247 750 K C 0.213 176.835 176.600 0.036 0.000 1.117 750 K CA 0.063 56.383 56.287 0.055 0.000 1.036 750 K CB 0.170 32.706 32.500 0.061 0.000 1.654 750 K HN 0.017 nan 8.250 nan 0.000 0.405 751 K N 1.374 121.792 120.400 0.030 0.000 3.148 751 K HA -0.020 4.300 4.320 -0.000 0.000 0.219 751 K C 1.132 177.738 176.600 0.010 0.000 2.206 751 K CA 0.936 57.233 56.287 0.016 0.000 1.506 751 K CB -0.762 31.743 32.500 0.008 0.000 2.496 751 K HN 0.511 nan 8.250 nan 0.000 0.570 752 C N 1.880 121.184 119.300 0.007 0.000 2.491 752 C HA 0.261 4.721 4.460 -0.000 0.000 0.277 752 C C 2.234 177.224 174.990 0.000 0.000 1.455 752 C CA -0.120 58.895 59.018 -0.005 0.000 1.758 752 C CB -1.396 26.337 27.740 -0.012 0.000 1.745 752 C HN 0.400 nan 8.230 nan 0.000 0.558 753 I N 2.577 123.163 120.570 0.027 0.000 2.546 753 I HA -0.044 4.126 4.170 -0.000 0.000 0.255 753 I C 1.525 177.660 176.117 0.030 0.000 1.163 753 I CA 1.518 62.849 61.300 0.051 0.000 1.457 753 I CB -0.376 37.681 38.000 0.094 0.000 1.092 753 I HN 0.180 nan 8.210 nan 0.000 0.434 754 D N -0.379 120.031 120.400 0.017 0.000 2.347 754 D HA -0.061 4.579 4.640 -0.000 0.000 0.215 754 D C 1.984 178.281 176.300 -0.005 0.000 0.976 754 D CA 0.666 54.670 54.000 0.008 0.000 0.884 754 D CB 0.112 40.916 40.800 0.007 0.000 0.915 754 D HN 0.226 nan 8.370 nan 0.000 0.526 755 I N 0.214 120.772 120.570 -0.020 0.000 2.206 755 I HA -0.130 4.040 4.170 -0.000 0.000 0.239 755 I C 2.022 178.096 176.117 -0.072 0.000 1.078 755 I CA 0.860 62.133 61.300 -0.044 0.000 1.367 755 I CB -0.648 37.319 38.000 -0.056 0.000 1.078 755 I HN -0.011 nan 8.210 nan 0.000 0.413 756 L N 0.017 121.162 121.223 -0.131 0.000 2.261 756 L HA -0.196 4.144 4.340 -0.000 0.000 0.216 756 L C 2.343 179.235 176.870 0.037 0.000 1.114 756 L CA 1.070 55.782 54.840 -0.212 0.000 0.777 756 L CB -0.987 40.869 42.059 -0.337 0.000 0.910 756 L HN 0.214 nan 8.230 nan 0.000 0.440 757 I N 0.474 121.077 120.570 0.055 0.000 2.248 757 I HA -0.259 3.911 4.170 -0.000 0.000 0.248 757 I C 2.629 178.793 176.117 0.078 0.000 1.107 757 I CA 1.564 62.913 61.300 0.080 0.000 1.373 757 I CB -0.556 37.471 38.000 0.046 0.000 1.055 757 I HN 0.438 nan 8.210 nan 0.000 0.418 758 E N 2.585 122.814 120.200 0.050 0.000 2.502 758 E HA -0.116 4.234 4.350 -0.000 0.000 0.194 758 E C 0.852 177.498 176.600 0.076 0.000 1.062 758 E CA 0.567 56.997 56.400 0.050 0.000 0.867 758 E CB 0.089 29.805 29.700 0.026 0.000 0.888 758 E HN 0.542 nan 8.360 nan 0.000 0.510 759 K N 1.087 121.562 120.400 0.125 0.000 2.506 759 K HA 0.111 4.431 4.320 -0.000 0.000 0.204 759 K C -0.557 176.253 176.600 0.350 0.000 1.045 759 K CA -0.217 56.194 56.287 0.206 0.000 1.074 759 K CB 0.822 33.410 32.500 0.146 0.000 0.842 759 K HN -0.117 nan 8.250 nan 0.000 0.514 760 E N -0.696 119.656 120.200 0.254 0.000 2.468 760 E HA -0.205 4.145 4.350 -0.000 0.000 0.264 760 E C -0.717 175.977 176.600 0.155 0.000 1.069 760 E CA 0.921 57.418 56.400 0.162 0.000 0.768 760 E CB -2.219 27.524 29.700 0.072 0.000 1.332 760 E HN 0.343 nan 8.360 nan 0.000 0.398 761 Y N -0.555 119.778 120.300 0.055 0.000 3.288 761 Y HA 0.495 5.045 4.550 -0.000 0.000 0.346 761 Y C 1.837 177.793 175.900 0.093 0.000 1.333 761 Y CA -0.686 57.461 58.100 0.078 0.000 0.853 761 Y CB -0.170 38.338 38.460 0.080 0.000 1.155 761 Y HN 0.041 nan 8.280 nan 0.000 0.862 762 L N 0.992 122.423 121.223 0.348 0.000 2.473 762 L HA 0.106 4.446 4.340 -0.000 0.000 0.265 762 L C -0.072 176.893 176.870 0.159 0.000 1.243 762 L CA 0.607 55.598 54.840 0.253 0.000 0.822 762 L CB 0.318 42.554 42.059 0.294 0.000 1.101 762 L HN 0.556 nan 8.230 nan 0.000 0.507 763 E N 0.076 120.343 120.200 0.112 0.000 2.401 763 E HA 0.196 4.546 4.350 -0.000 0.000 0.280 763 E C -1.205 175.393 176.600 -0.004 0.000 1.039 763 E CA -0.888 55.540 56.400 0.046 0.000 0.814 763 E CB 1.408 31.138 29.700 0.049 0.000 1.275 763 E HN 0.387 nan 8.360 nan 0.000 0.448 764 R N 2.672 123.147 120.500 -0.042 0.000 2.429 764 R HA 0.188 4.528 4.340 -0.000 0.000 0.302 764 R C -0.552 175.734 176.300 -0.023 0.000 1.268 764 R CA -0.231 55.824 56.100 -0.076 0.000 1.090 764 R CB -0.079 30.172 30.300 -0.082 0.000 1.102 764 R HN 0.284 nan 8.270 nan 0.000 0.522 765 V N 4.326 124.243 119.914 0.006 0.000 2.726 765 V HA -0.187 3.933 4.120 -0.000 0.000 0.304 765 V C 0.387 176.490 176.094 0.015 0.000 1.115 765 V CA 1.012 63.329 62.300 0.028 0.000 1.264 765 V CB 0.356 32.215 31.823 0.060 0.000 0.867 765 V HN 0.724 nan 8.190 nan 0.000 0.498 766 D N 3.938 124.346 120.400 0.013 0.000 3.085 766 D HA 0.316 4.956 4.640 -0.000 0.000 0.243 766 D C 1.064 177.372 176.300 0.013 0.000 1.232 766 D CA 0.744 54.749 54.000 0.008 0.000 0.913 766 D CB 0.404 41.207 40.800 0.005 0.000 1.108 766 D HN 0.725 nan 8.370 nan 0.000 0.468 767 G N -0.374 108.438 108.800 0.019 0.000 2.834 767 G HA2 0.094 4.054 3.960 -0.000 0.000 0.198 767 G HA3 0.094 4.054 3.960 -0.000 0.000 0.198 767 G C 0.484 175.398 174.900 0.022 0.000 1.070 767 G CA -0.146 44.968 45.100 0.023 0.000 0.771 767 G HN 0.182 nan 8.290 nan 0.000 0.601 768 E N -0.647 119.568 120.200 0.025 0.000 2.413 768 E HA 0.211 4.561 4.350 -0.000 0.000 0.277 768 E C -0.013 176.594 176.600 0.011 0.000 0.958 768 E CA -0.630 55.783 56.400 0.023 0.000 0.779 768 E CB 2.004 31.727 29.700 0.038 0.000 1.278 768 E HN 0.184 nan 8.360 nan 0.000 0.456 769 K N -0.110 120.289 120.400 -0.001 0.000 2.442 769 K HA -0.053 4.267 4.320 -0.000 0.000 0.198 769 K C -0.232 176.346 176.600 -0.036 0.000 1.044 769 K CA 1.139 57.412 56.287 -0.024 0.000 0.948 769 K CB 0.085 32.568 32.500 -0.029 0.000 0.762 769 K HN 0.209 nan 8.250 nan 0.000 0.472 770 D N 1.923 122.330 120.400 0.011 0.000 2.412 770 D HA 0.134 4.774 4.640 -0.000 0.000 0.276 770 D C -0.846 175.551 176.300 0.162 0.000 1.196 770 D CA -0.052 53.993 54.000 0.074 0.000 0.905 770 D CB 1.495 42.356 40.800 0.101 0.000 1.081 770 D HN 0.303 nan 8.370 nan 0.000 0.502 771 T N -1.840 112.775 114.554 0.101 0.000 2.894 771 T HA 0.583 4.933 4.350 -0.000 0.000 0.309 771 T C -1.041 173.696 174.700 0.062 0.000 1.208 771 T CA -0.715 61.486 62.100 0.167 0.000 1.016 771 T CB 1.494 70.425 68.868 0.106 0.000 1.192 771 T HN -0.062 nan 8.240 nan 0.000 0.491 772 Y N 0.592 120.949 120.300 0.095 0.000 2.393 772 Y HA 0.683 5.233 4.550 -0.000 0.000 0.341 772 Y C 0.558 176.532 175.900 0.124 0.000 0.988 772 Y CA -1.012 57.148 58.100 0.102 0.000 1.078 772 Y CB 2.419 40.929 38.460 0.083 0.000 1.203 772 Y HN 0.821 nan 8.280 nan 0.000 0.453 773 S N 4.495 120.334 115.700 0.231 0.000 2.426 773 S HA 0.307 4.777 4.470 -0.000 0.000 0.236 773 S C -1.176 173.548 174.600 0.206 0.000 1.368 773 S CA -0.656 57.650 58.200 0.177 0.000 1.154 773 S CB -0.785 62.468 63.200 0.089 0.000 1.037 773 S HN 0.529 nan 8.310 nan 0.000 0.481 774 Y N 3.662 124.013 120.300 0.086 0.000 2.336 774 Y HA 0.649 5.199 4.550 -0.000 0.000 0.335 774 Y C -0.803 175.108 175.900 0.019 0.000 1.046 774 Y CA -1.049 57.089 58.100 0.062 0.000 1.198 774 Y CB 0.448 38.945 38.460 0.061 0.000 1.182 774 Y HN 0.415 nan 8.280 nan 0.000 0.502 775 L N 6.349 127.597 121.223 0.043 0.000 2.265 775 L HA 0.769 5.109 4.340 -0.000 0.000 0.288 775 L C -0.006 176.826 176.870 -0.063 0.000 1.058 775 L CA -0.375 54.429 54.840 -0.060 0.000 0.809 775 L CB 0.865 42.895 42.059 -0.048 0.000 1.179 775 L HN 1.028 nan 8.230 nan 0.000 0.429 776 A N 0.000 122.768 122.820 -0.086 0.000 2.254 776 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 776 A CA 0.000 52.007 52.037 -0.050 0.000 0.836 776 A CB 0.000 19.044 19.000 0.073 0.000 0.831 776 A HN 0.000 nan 8.150 nan 0.000 0.486