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 2xxy_1_B DATA FIRST_RESID 432 DATA SEQUENCE SLIVTTILEE PYVLFKKSDK PLYGNDRFEG YCIDLLRELS TILGFTYEIR DATA SEQUENCE LVEDGKYGAQ DDVNGQWNGM VRELIDHKAD LAVAPLAITY VREKVIDFSK DATA SEQUENCE PFMTLGISIL YRKXXXXXXX XXXGXXXXXX XXXXTXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXPIDSA DDLAKQTKIE DATA SEQUENCE YGAVEDGATM TFFKKSKIST YDKMWAFMSS RRQSVLVKSN EEGIQRVLTS DATA SEQUENCE DYAFLMESTT IEFVTQRNCN LTQIGGLIDS KGYGVGTPMG SPYRKKITIA DATA SEQUENCE ILQLQEEGKL HMMKEKWW 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 432 S HA 0.000 nan 4.470 nan 0.000 0.327 432 S C 0.000 174.619 174.600 0.032 0.000 1.055 432 S CA 0.000 58.238 58.200 0.063 0.000 1.107 432 S CB 0.000 63.227 63.200 0.045 0.000 0.593 433 L N 4.785 126.023 121.223 0.025 0.000 2.367 433 L HA 0.443 4.751 4.340 -0.054 0.000 0.275 433 L C 0.126 176.976 176.870 -0.033 0.000 1.129 433 L CA -0.656 54.126 54.840 -0.097 0.000 0.839 433 L CB 0.420 42.271 42.059 -0.347 0.000 1.133 433 L HN 0.543 nan 8.230 nan 0.000 0.453 434 I N 4.673 125.200 120.570 -0.073 0.000 2.308 434 I HA 0.107 4.245 4.170 -0.054 0.000 0.293 434 I C 0.170 176.233 176.117 -0.090 0.000 1.078 434 I CA -0.095 61.177 61.300 -0.046 0.000 1.292 434 I CB 0.930 38.903 38.000 -0.045 0.000 1.423 434 I HN 0.206 nan 8.210 nan 0.000 0.493 435 V N 6.286 126.165 119.914 -0.058 0.000 2.333 435 V HA 0.182 4.270 4.120 -0.054 0.000 0.274 435 V C 0.750 176.768 176.094 -0.127 0.000 1.028 435 V CA -0.358 61.871 62.300 -0.119 0.000 0.851 435 V CB 1.433 33.176 31.823 -0.134 0.000 1.000 435 V HN 0.784 nan 8.190 nan 0.000 0.456 436 T N 4.141 118.607 114.554 -0.148 0.000 2.904 436 T HA 0.551 4.869 4.350 -0.054 0.000 0.290 436 T C -0.001 174.573 174.700 -0.210 0.000 1.018 436 T CA 0.372 62.377 62.100 -0.159 0.000 1.075 436 T CB 1.197 69.981 68.868 -0.140 0.000 0.986 436 T HN 0.945 nan 8.240 nan 0.000 0.523 437 T N 2.626 117.030 114.554 -0.250 0.000 2.661 437 T HA 0.646 4.964 4.350 -0.054 0.000 0.305 437 T C -2.010 172.490 174.700 -0.333 0.000 1.535 437 T CA -0.562 61.352 62.100 -0.310 0.000 1.000 437 T CB 0.638 69.297 68.868 -0.348 0.000 1.811 437 T HN 0.691 nan 8.240 nan 0.000 0.471 438 I N 1.262 121.620 120.570 -0.355 0.000 2.785 438 I HA 0.444 4.582 4.170 -0.054 0.000 0.293 438 I C -1.614 174.365 176.117 -0.231 0.000 1.446 438 I CA -1.009 60.113 61.300 -0.296 0.000 1.028 438 I CB 1.539 39.310 38.000 -0.381 0.000 1.349 438 I HN 0.537 nan 8.210 nan 0.000 0.438 439 L N 5.360 126.492 121.223 -0.152 0.000 2.513 439 L HA 0.338 4.646 4.340 -0.054 0.000 0.272 439 L C -0.223 176.642 176.870 -0.009 0.000 1.187 439 L CA 0.752 55.538 54.840 -0.090 0.000 0.895 439 L CB -0.215 41.841 42.059 -0.006 0.000 1.147 439 L HN 0.519 nan 8.230 nan 0.000 0.483 440 E N 2.229 122.426 120.200 -0.005 0.000 2.683 440 E HA 0.164 4.482 4.350 -0.054 0.000 0.339 440 E C -1.052 175.559 176.600 0.018 0.000 0.921 440 E CA -0.296 56.141 56.400 0.061 0.000 0.786 440 E CB 0.701 30.475 29.700 0.123 0.000 1.363 440 E HN 0.538 nan 8.360 nan 0.000 0.401 441 E N 4.986 125.141 120.200 -0.074 0.000 2.376 441 E HA 0.111 4.429 4.350 -0.054 0.000 0.266 441 E C -1.755 174.389 176.600 -0.760 0.000 1.009 441 E CA -1.429 54.781 56.400 -0.316 0.000 0.902 441 E CB 0.851 30.445 29.700 -0.176 0.000 0.972 441 E HN 0.285 nan 8.360 nan 0.000 0.439 442 P HA 0.106 nan 4.420 nan 0.000 0.266 442 P C -0.326 176.493 177.300 -0.802 0.000 1.561 442 P CA 0.082 62.643 63.100 -0.899 0.000 1.089 442 P CB 0.087 31.195 31.700 -0.987 0.000 1.534 443 Y N -0.445 119.604 120.300 -0.418 0.000 2.184 443 Y HA 0.049 4.559 4.550 -0.067 0.000 0.290 443 Y C 1.231 176.932 175.900 -0.331 0.000 1.129 443 Y CA 0.857 58.791 58.100 -0.278 0.000 1.144 443 Y CB -0.056 38.312 38.460 -0.154 0.000 0.995 443 Y HN -0.251 nan 8.280 nan 0.000 0.513 444 V N 1.608 121.438 119.914 -0.139 0.000 2.851 444 V HA 0.496 4.583 4.120 -0.054 0.000 0.307 444 V C -0.980 175.015 176.094 -0.164 0.000 1.129 444 V CA -1.127 61.047 62.300 -0.210 0.000 0.932 444 V CB 2.402 34.065 31.823 -0.266 0.000 1.024 444 V HN 0.129 nan 8.190 nan 0.000 0.426 445 L N 0.215 121.369 121.223 -0.116 0.000 2.672 445 L HA 0.691 4.999 4.340 -0.054 0.000 0.256 445 L C -1.414 175.492 176.870 0.059 0.000 0.946 445 L CA -0.779 54.046 54.840 -0.025 0.000 0.889 445 L CB 1.818 43.888 42.059 0.019 0.000 1.441 445 L HN 0.418 nan 8.230 nan 0.000 0.418 446 F N 1.761 121.809 119.950 0.163 0.000 2.571 446 F HA 0.233 4.733 4.527 -0.045 0.000 0.384 446 F C 1.154 176.977 175.800 0.038 0.000 1.058 446 F CA 0.355 58.398 58.000 0.071 0.000 1.200 446 F CB 0.454 39.460 39.000 0.009 0.000 1.077 446 F HN 0.459 nan 8.300 nan 0.000 0.558 447 K N 3.601 124.107 120.400 0.177 0.000 2.355 447 K HA 0.126 4.414 4.320 -0.054 0.000 0.270 447 K C -0.257 176.400 176.600 0.095 0.000 1.003 447 K CA -0.239 56.125 56.287 0.128 0.000 0.957 447 K CB 0.553 33.109 32.500 0.092 0.000 0.939 447 K HN 0.544 nan 8.250 nan 0.000 0.482 448 K N 1.813 122.263 120.400 0.083 0.000 2.265 448 K HA 0.169 4.457 4.320 -0.054 0.000 0.267 448 K C -0.628 175.990 176.600 0.029 0.000 0.994 448 K CA -0.341 55.976 56.287 0.049 0.000 0.860 448 K CB 1.470 34.002 32.500 0.054 0.000 1.099 448 K HN 0.751 nan 8.250 nan 0.000 0.448 449 S N 0.427 116.131 115.700 0.007 0.000 2.973 449 S HA 0.271 4.709 4.470 -0.054 0.000 0.317 449 S C -0.026 174.570 174.600 -0.008 0.000 1.196 449 S CA -0.587 57.614 58.200 0.002 0.000 0.894 449 S CB 0.806 64.005 63.200 -0.001 0.000 1.292 449 S HN 0.603 nan 8.310 nan 0.000 0.614 450 D N -0.365 120.031 120.400 -0.006 0.000 2.392 450 D HA 0.244 4.852 4.640 -0.054 0.000 0.206 450 D C -0.032 176.261 176.300 -0.011 0.000 1.046 450 D CA 0.321 54.316 54.000 -0.008 0.000 0.865 450 D CB 0.045 40.844 40.800 -0.002 0.000 0.969 450 D HN 0.227 nan 8.370 nan 0.000 0.509 451 K N 0.922 121.315 120.400 -0.012 0.000 2.267 451 K HA 0.504 4.792 4.320 -0.054 0.000 0.246 451 K C -2.691 173.886 176.600 -0.038 0.000 0.954 451 K CA -2.145 54.138 56.287 -0.007 0.000 0.824 451 K CB 1.220 33.729 32.500 0.014 0.000 1.167 451 K HN -0.099 nan 8.250 nan 0.000 0.431 452 P HA 0.143 nan 4.420 nan 0.000 0.267 452 P C -0.529 176.618 177.300 -0.254 0.000 1.205 452 P CA -0.219 62.771 63.100 -0.183 0.000 0.765 452 P CB 0.464 32.126 31.700 -0.062 0.000 0.828 453 L N 4.011 124.963 121.223 -0.451 0.000 2.331 453 L HA 0.487 4.795 4.340 -0.054 0.000 0.275 453 L C -0.286 176.211 176.870 -0.622 0.000 1.022 453 L CA -0.510 54.132 54.840 -0.329 0.000 0.812 453 L CB 0.896 42.843 42.059 -0.186 0.000 1.257 453 L HN 0.452 nan 8.230 nan 0.000 0.435 454 Y N -0.369 119.904 120.300 -0.046 0.000 2.581 454 Y HA 0.615 5.132 4.550 -0.054 0.000 0.345 454 Y C 0.892 176.768 175.900 -0.041 0.000 1.036 454 Y CA 0.125 58.198 58.100 -0.044 0.000 1.042 454 Y CB 1.628 40.073 38.460 -0.025 0.000 1.289 454 Y HN 0.826 nan 8.280 nan 0.000 0.471 455 G N 1.474 110.358 108.800 0.139 0.000 2.596 455 G HA2 -0.394 3.534 3.960 -0.054 0.000 0.295 455 G HA3 -0.394 3.534 3.960 -0.054 0.000 0.295 455 G C 0.591 175.521 174.900 0.050 0.000 1.240 455 G CA 0.697 45.852 45.100 0.093 0.000 0.985 455 G HN 0.703 nan 8.290 nan 0.000 0.555 456 N N 1.773 120.526 118.700 0.088 0.000 2.550 456 N HA 0.053 4.761 4.740 -0.054 0.000 0.186 456 N C 1.419 176.981 175.510 0.087 0.000 1.110 456 N CA 1.341 54.489 53.050 0.163 0.000 0.912 456 N CB -0.164 38.415 38.487 0.153 0.000 0.968 456 N HN 0.503 nan 8.380 nan 0.000 0.448 457 D N 0.241 120.641 120.400 -0.000 0.000 2.317 457 D HA -0.012 4.596 4.640 -0.054 0.000 0.211 457 D C 1.600 177.835 176.300 -0.108 0.000 0.966 457 D CA 0.305 54.296 54.000 -0.015 0.000 0.876 457 D CB -0.037 40.762 40.800 -0.003 0.000 0.927 457 D HN 0.275 nan 8.370 nan 0.000 0.519 458 R N -0.322 119.997 120.500 -0.302 0.000 2.200 458 R HA -0.057 4.251 4.340 -0.054 0.000 0.234 458 R C 0.042 176.034 176.300 -0.512 0.000 1.127 458 R CA 0.667 56.469 56.100 -0.497 0.000 0.989 458 R CB -0.059 29.729 30.300 -0.853 0.000 0.869 458 R HN 0.122 nan 8.270 nan 0.000 0.459 459 F N 0.244 120.194 119.950 -0.000 0.000 2.508 459 F HA 0.314 4.811 4.527 -0.050 0.000 0.325 459 F C 0.278 176.066 175.800 -0.021 0.000 1.090 459 F CA -1.391 56.563 58.000 -0.077 0.000 0.945 459 F CB 1.489 40.403 39.000 -0.143 0.000 1.156 459 F HN -0.057 nan 8.300 nan 0.000 0.463 460 E N 0.663 120.957 120.200 0.157 0.000 2.450 460 E HA 0.884 5.202 4.350 -0.054 0.000 0.272 460 E C -0.650 175.844 176.600 -0.177 0.000 0.967 460 E CA -1.467 54.998 56.400 0.109 0.000 0.818 460 E CB 2.562 32.430 29.700 0.280 0.000 1.401 460 E HN 0.951 nan 8.360 nan 0.000 0.450 461 G N -0.523 107.902 108.800 -0.625 0.000 2.375 461 G HA2 -0.185 3.743 3.960 -0.054 0.000 0.663 461 G HA3 -0.185 3.743 3.960 -0.054 0.000 0.663 461 G C -0.434 173.682 174.900 -1.306 0.000 1.391 461 G CA -0.308 43.884 45.100 -1.515 0.000 0.949 461 G HN 0.673 nan 8.290 nan 0.000 0.646 462 Y N 0.079 119.311 120.300 -1.779 0.000 2.096 462 Y HA -0.295 4.237 4.550 -0.030 0.000 0.278 462 Y C 3.009 178.705 175.900 -0.339 0.000 1.192 462 Y CA 3.350 60.972 58.100 -0.796 0.000 1.143 462 Y CB -0.408 37.846 38.460 -0.344 0.000 0.963 462 Y HN 0.644 nan 8.280 nan 0.000 0.505 463 C N -0.363 118.907 119.300 -0.050 0.000 2.450 463 C HA -0.121 4.307 4.460 -0.054 0.000 0.279 463 C C 2.665 177.519 174.990 -0.226 0.000 1.335 463 C CA 0.500 59.455 59.018 -0.106 0.000 1.749 463 C CB -1.329 26.392 27.740 -0.031 0.000 1.963 463 C HN 0.601 nan 8.230 nan 0.000 0.501 464 I N 1.527 121.965 120.570 -0.219 0.000 2.179 464 I HA -0.145 3.993 4.170 -0.054 0.000 0.242 464 I C 2.111 178.162 176.117 -0.110 0.000 1.088 464 I CA 1.781 62.995 61.300 -0.144 0.000 1.357 464 I CB -1.604 36.351 38.000 -0.074 0.000 1.051 464 I HN 0.300 nan 8.210 nan 0.000 0.409 465 D N 0.774 121.107 120.400 -0.113 0.000 2.104 465 D HA -0.183 4.425 4.640 -0.054 0.000 0.194 465 D C 2.181 178.385 176.300 -0.160 0.000 0.994 465 D CA 0.981 54.948 54.000 -0.055 0.000 0.830 465 D CB -0.416 40.415 40.800 0.051 0.000 0.959 465 D HN 0.202 nan 8.370 nan 0.000 0.452 466 L N 0.459 121.497 121.223 -0.308 0.000 1.989 466 L HA -0.145 4.163 4.340 -0.054 0.000 0.211 466 L C 2.106 178.833 176.870 -0.239 0.000 1.071 466 L CA 1.423 56.062 54.840 -0.335 0.000 0.749 466 L CB -0.819 40.933 42.059 -0.511 0.000 0.890 466 L HN 0.050 nan 8.230 nan 0.000 0.431 467 L N 0.144 121.214 121.223 -0.254 0.000 2.013 467 L HA -0.266 4.042 4.340 -0.054 0.000 0.212 467 L C 2.764 179.473 176.870 -0.268 0.000 1.073 467 L CA 2.354 57.019 54.840 -0.293 0.000 0.753 467 L CB -0.978 40.831 42.059 -0.416 0.000 0.890 467 L HN 0.473 nan 8.230 nan 0.000 0.432 468 R N -0.687 119.722 120.500 -0.151 0.000 2.083 468 R HA -0.178 4.130 4.340 -0.054 0.000 0.237 468 R C 2.146 178.398 176.300 -0.081 0.000 1.137 468 R CA 1.822 57.903 56.100 -0.032 0.000 0.951 468 R CB -0.262 30.058 30.300 0.033 0.000 0.851 468 R HN 0.503 nan 8.270 nan 0.000 0.434 469 E N 0.628 120.774 120.200 -0.090 0.000 2.077 469 E HA -0.211 4.107 4.350 -0.054 0.000 0.193 469 E C 2.181 178.730 176.600 -0.085 0.000 0.989 469 E CA 1.350 57.704 56.400 -0.077 0.000 0.800 469 E CB -0.185 29.473 29.700 -0.071 0.000 0.746 469 E HN 0.436 nan 8.360 nan 0.000 0.452 470 L N 0.716 121.888 121.223 -0.085 0.000 2.017 470 L HA -0.184 4.124 4.340 -0.054 0.000 0.208 470 L C 2.784 179.519 176.870 -0.225 0.000 1.073 470 L CA 1.040 55.869 54.840 -0.019 0.000 0.745 470 L CB -0.626 41.504 42.059 0.117 0.000 0.894 470 L HN 0.101 nan 8.230 nan 0.000 0.432 471 S N -0.608 114.789 115.700 -0.506 0.000 2.368 471 S HA -0.273 4.165 4.470 -0.054 0.000 0.226 471 S C 2.011 176.283 174.600 -0.546 0.000 1.044 471 S CA 2.364 59.966 58.200 -0.998 0.000 1.062 471 S CB -0.297 62.715 63.200 -0.312 0.000 0.931 471 S HN 0.451 nan 8.310 nan 0.000 0.440 472 T N 2.620 117.025 114.554 -0.249 0.000 2.595 472 T HA -0.022 4.296 4.350 -0.054 0.000 0.264 472 T C 1.779 176.422 174.700 -0.095 0.000 1.058 472 T CA 1.773 63.793 62.100 -0.133 0.000 1.166 472 T CB -0.515 68.309 68.868 -0.074 0.000 0.863 472 T HN 0.456 nan 8.240 nan 0.000 0.415 473 I N 0.649 121.182 120.570 -0.062 0.000 2.335 473 I HA -0.125 4.013 4.170 -0.054 0.000 0.251 473 I C 1.799 177.934 176.117 0.031 0.000 1.129 473 I CA 1.377 62.674 61.300 -0.005 0.000 1.402 473 I CB -0.362 37.650 38.000 0.019 0.000 1.069 473 I HN 0.229 nan 8.210 nan 0.000 0.424 474 L N 0.085 121.339 121.223 0.052 0.000 2.693 474 L HA 0.328 4.636 4.340 -0.054 0.000 0.235 474 L C 1.022 178.001 176.870 0.180 0.000 1.127 474 L CA 0.005 54.951 54.840 0.177 0.000 0.914 474 L CB 0.083 42.382 42.059 0.400 0.000 1.193 474 L HN 0.343 nan 8.230 nan 0.000 0.502 475 G N 2.090 110.905 108.800 0.024 0.000 2.374 475 G HA2 -0.298 3.630 3.960 -0.054 0.000 0.289 475 G HA3 -0.298 3.630 3.960 -0.054 0.000 0.289 475 G C -0.352 174.632 174.900 0.139 0.000 1.004 475 G CA 0.374 45.487 45.100 0.021 0.000 1.292 475 G HN 0.370 nan 8.290 nan 0.000 0.502 476 F N -0.547 119.471 119.950 0.112 0.000 2.588 476 F HA 0.906 5.336 4.527 -0.163 0.000 0.314 476 F C 0.165 176.038 175.800 0.121 0.000 1.069 476 F CA -1.120 56.949 58.000 0.115 0.000 0.931 476 F CB 1.123 40.192 39.000 0.115 0.000 1.260 476 F HN 0.431 nan 8.300 nan 0.000 0.465 477 T N 0.044 114.784 114.554 0.310 0.000 2.934 477 T HA 0.752 5.070 4.350 -0.054 0.000 0.283 477 T C -1.224 173.674 174.700 0.329 0.000 1.005 477 T CA -0.493 61.697 62.100 0.151 0.000 1.041 477 T CB 1.501 70.382 68.868 0.023 0.000 1.042 477 T HN 1.048 nan 8.240 nan 0.000 0.505 478 Y N -1.505 118.893 120.300 0.163 0.000 2.552 478 Y HA 0.701 5.261 4.550 0.017 0.000 0.337 478 Y C -0.926 175.016 175.900 0.072 0.000 1.094 478 Y CA -1.328 56.852 58.100 0.134 0.000 1.028 478 Y CB 1.456 40.051 38.460 0.226 0.000 1.321 478 Y HN 0.864 nan 8.280 nan 0.000 0.456 479 E N 4.060 124.378 120.200 0.197 0.000 2.145 479 E HA 0.472 4.790 4.350 -0.054 0.000 0.270 479 E C -1.241 175.468 176.600 0.182 0.000 0.906 479 E CA -0.766 55.721 56.400 0.144 0.000 0.761 479 E CB 1.079 30.825 29.700 0.076 0.000 1.116 479 E HN 0.799 nan 8.360 nan 0.000 0.408 480 I N 4.890 125.592 120.570 0.220 0.000 2.396 480 I HA 0.233 4.371 4.170 -0.054 0.000 0.289 480 I C 0.379 176.546 176.117 0.084 0.000 1.056 480 I CA -0.037 61.335 61.300 0.120 0.000 1.365 480 I CB 0.614 38.690 38.000 0.127 0.000 1.407 480 I HN 0.363 nan 8.210 nan 0.000 0.509 481 R N 6.269 126.757 120.500 -0.019 0.000 2.534 481 R HA 0.558 4.866 4.340 -0.054 0.000 0.301 481 R C -1.046 175.190 176.300 -0.107 0.000 0.961 481 R CA -0.950 55.144 56.100 -0.011 0.000 0.871 481 R CB 2.184 32.484 30.300 0.001 0.000 1.170 481 R HN 0.530 nan 8.270 nan 0.000 0.446 482 L N 3.022 124.198 121.223 -0.078 0.000 2.410 482 L HA 0.136 4.444 4.340 -0.054 0.000 0.273 482 L C 0.638 177.465 176.870 -0.071 0.000 1.144 482 L CA -0.347 54.422 54.840 -0.118 0.000 0.863 482 L CB 1.114 43.150 42.059 -0.040 0.000 1.140 482 L HN 0.370 nan 8.230 nan 0.000 0.463 483 V N 4.489 124.337 119.914 -0.110 0.000 2.584 483 V HA -0.122 3.966 4.120 -0.054 0.000 0.303 483 V C 1.253 177.327 176.094 -0.033 0.000 1.035 483 V CA 0.340 62.592 62.300 -0.080 0.000 1.172 483 V CB 0.869 32.622 31.823 -0.118 0.000 0.896 483 V HN 0.870 nan 8.190 nan 0.000 0.486 484 E N 3.481 123.675 120.200 -0.009 0.000 2.072 484 E HA -0.159 4.159 4.350 -0.054 0.000 0.191 484 E C 1.567 178.181 176.600 0.023 0.000 0.985 484 E CA 1.758 58.167 56.400 0.015 0.000 0.801 484 E CB -0.110 29.601 29.700 0.019 0.000 0.750 484 E HN 1.041 nan 8.360 nan 0.000 0.452 485 D N -1.218 119.195 120.400 0.022 0.000 2.323 485 D HA 0.036 4.644 4.640 -0.054 0.000 0.209 485 D C 1.190 177.514 176.300 0.040 0.000 0.973 485 D CA 0.821 54.841 54.000 0.034 0.000 0.874 485 D CB -0.060 40.764 40.800 0.040 0.000 0.930 485 D HN 0.203 nan 8.370 nan 0.000 0.521 486 G N 0.026 108.841 108.800 0.025 0.000 2.137 486 G HA2 -0.261 3.667 3.960 -0.054 0.000 0.237 486 G HA3 -0.261 3.667 3.960 -0.054 0.000 0.237 486 G C -0.052 174.885 174.900 0.062 0.000 1.002 486 G CA 0.181 45.299 45.100 0.030 0.000 0.702 486 G HN 0.483 nan 8.290 nan 0.000 0.515 487 K N -1.400 119.035 120.400 0.059 0.000 2.328 487 K HA 0.608 4.896 4.320 -0.054 0.000 0.246 487 K C 0.486 177.159 176.600 0.122 0.000 0.955 487 K CA -1.103 55.271 56.287 0.145 0.000 0.817 487 K CB 1.384 33.967 32.500 0.138 0.000 1.208 487 K HN -0.043 nan 8.250 nan 0.000 0.432 488 Y N 0.542 120.871 120.300 0.047 0.000 2.114 488 Y HA 0.076 4.593 4.550 -0.054 0.000 0.284 488 Y C 1.235 177.189 175.900 0.090 0.000 1.119 488 Y CA 1.054 59.181 58.100 0.045 0.000 1.108 488 Y CB 0.358 38.840 38.460 0.038 0.000 0.995 488 Y HN 0.791 nan 8.280 nan 0.000 0.491 489 G N -0.968 108.025 108.800 0.322 0.000 1.834 489 G HA2 0.539 4.467 3.960 -0.054 0.000 0.247 489 G HA3 0.539 4.467 3.960 -0.054 0.000 0.247 489 G C -1.744 173.427 174.900 0.453 0.000 1.691 489 G CA -0.225 45.097 45.100 0.369 0.000 0.922 489 G HN 0.402 nan 8.290 nan 0.000 0.682 490 A N 1.969 124.995 122.820 0.343 0.000 2.556 490 A HA 0.912 5.200 4.320 -0.054 0.000 0.294 490 A C -0.573 176.771 177.584 -0.401 0.000 1.091 490 A CA -0.715 51.337 52.037 0.025 0.000 0.704 490 A CB 2.125 21.130 19.000 0.009 0.000 1.300 490 A HN 0.918 nan 8.150 nan 0.000 0.406 491 Q N 1.257 120.534 119.800 -0.871 0.000 2.347 491 Q HA 0.308 4.616 4.340 -0.054 0.000 0.262 491 Q C -1.168 174.540 176.000 -0.487 0.000 0.980 491 Q CA -0.665 54.499 55.803 -1.065 0.000 0.867 491 Q CB 0.928 28.710 28.738 -1.593 0.000 1.242 491 Q HN 0.711 nan 8.270 nan 0.000 0.453 492 D N 2.997 123.207 120.400 -0.315 0.000 2.493 492 D HA -0.066 4.542 4.640 -0.054 0.000 0.240 492 D C 0.174 176.376 176.300 -0.163 0.000 1.142 492 D CA 0.460 54.357 54.000 -0.171 0.000 0.872 492 D CB 1.011 41.750 40.800 -0.102 0.000 1.173 492 D HN 0.569 nan 8.370 nan 0.000 0.467 493 D N 1.736 122.074 120.400 -0.104 0.000 2.312 493 D HA -0.097 4.511 4.640 -0.054 0.000 0.211 493 D C 1.654 177.923 176.300 -0.052 0.000 0.964 493 D CA 0.296 54.251 54.000 -0.077 0.000 0.877 493 D CB 0.450 41.229 40.800 -0.035 0.000 0.924 493 D HN 0.217 nan 8.370 nan 0.000 0.515 494 V N 1.980 121.868 119.914 -0.044 0.000 2.339 494 V HA -0.127 3.961 4.120 -0.054 0.000 0.234 494 V C 1.518 177.592 176.094 -0.034 0.000 1.053 494 V CA 1.690 63.972 62.300 -0.029 0.000 1.042 494 V CB -0.328 31.484 31.823 -0.018 0.000 0.678 494 V HN 0.117 nan 8.190 nan 0.000 0.475 495 N N 0.889 119.566 118.700 -0.038 0.000 2.494 495 N HA 0.145 4.853 4.740 -0.054 0.000 0.182 495 N C 1.345 176.831 175.510 -0.040 0.000 1.076 495 N CA 1.219 54.252 53.050 -0.030 0.000 0.908 495 N CB -0.352 38.123 38.487 -0.020 0.000 0.967 495 N HN 0.988 nan 8.380 nan 0.000 0.449 496 G N -0.903 107.849 108.800 -0.079 0.000 2.153 496 G HA2 -0.299 3.629 3.960 -0.054 0.000 0.252 496 G HA3 -0.299 3.629 3.960 -0.054 0.000 0.252 496 G C -0.415 174.410 174.900 -0.125 0.000 0.994 496 G CA 0.165 45.200 45.100 -0.109 0.000 0.698 496 G HN 0.441 nan 8.290 nan 0.000 0.521 497 Q N -1.203 118.529 119.800 -0.113 0.000 2.299 497 Q HA 0.478 4.786 4.340 -0.054 0.000 0.246 497 Q C -0.049 175.873 176.000 -0.130 0.000 0.935 497 Q CA -0.144 55.635 55.803 -0.040 0.000 0.887 497 Q CB 1.014 29.751 28.738 -0.002 0.000 1.223 497 Q HN 0.426 nan 8.270 nan 0.000 0.439 498 W N 1.988 123.288 121.300 0.000 0.000 2.516 498 W HA 0.222 4.853 4.660 -0.048 0.000 0.343 498 W C 0.558 177.082 176.519 0.007 0.000 1.094 498 W CA -0.211 57.136 57.345 0.003 0.000 1.250 498 W CB 0.868 30.326 29.460 -0.004 0.000 1.308 498 W HN 0.644 nan 8.180 nan 0.000 0.588 499 N N 0.629 119.501 118.700 0.286 0.000 2.653 499 N HA 0.774 5.482 4.740 -0.054 0.000 0.294 499 N C 0.398 176.013 175.510 0.174 0.000 1.305 499 N CA -0.004 53.152 53.050 0.176 0.000 0.827 499 N CB 0.350 38.902 38.487 0.109 0.000 1.415 499 N HN 0.740 nan 8.380 nan 0.000 0.546 500 G N -0.335 108.527 108.800 0.104 0.000 2.601 500 G HA2 -0.326 3.602 3.960 -0.054 0.000 0.261 500 G HA3 -0.326 3.602 3.960 -0.054 0.000 0.261 500 G C 0.749 175.660 174.900 0.019 0.000 1.289 500 G CA 0.615 45.752 45.100 0.062 0.000 0.920 500 G HN 0.685 nan 8.290 nan 0.000 0.571 501 M N -0.776 118.801 119.600 -0.039 0.000 2.149 501 M HA -0.137 4.311 4.480 -0.054 0.000 0.261 501 M C 2.807 179.059 176.300 -0.080 0.000 1.064 501 M CA 2.150 57.396 55.300 -0.091 0.000 1.102 501 M CB -0.603 31.898 32.600 -0.164 0.000 1.369 501 M HN 0.374 nan 8.290 nan 0.000 0.408 502 V N 0.088 119.975 119.914 -0.045 0.000 2.295 502 V HA -0.285 3.803 4.120 -0.054 0.000 0.246 502 V C 2.446 178.463 176.094 -0.129 0.000 1.049 502 V CA 2.027 64.244 62.300 -0.139 0.000 1.024 502 V CB -0.706 31.013 31.823 -0.174 0.000 0.648 502 V HN 0.424 nan 8.190 nan 0.000 0.447 503 R N 0.879 121.385 120.500 0.009 0.000 2.094 503 R HA -0.185 4.123 4.340 -0.054 0.000 0.239 503 R C 2.176 178.469 176.300 -0.010 0.000 1.137 503 R CA 2.043 58.169 56.100 0.043 0.000 0.943 503 R CB -0.843 29.527 30.300 0.117 0.000 0.850 503 R HN 0.595 nan 8.270 nan 0.000 0.433 504 E N 0.289 120.477 120.200 -0.020 0.000 2.147 504 E HA -0.235 4.083 4.350 -0.054 0.000 0.199 504 E C 2.095 178.669 176.600 -0.044 0.000 1.005 504 E CA 1.645 58.027 56.400 -0.031 0.000 0.810 504 E CB -0.274 29.396 29.700 -0.049 0.000 0.736 504 E HN 0.401 nan 8.360 nan 0.000 0.460 505 L N 0.447 121.618 121.223 -0.087 0.000 2.027 505 L HA -0.161 4.147 4.340 -0.054 0.000 0.206 505 L C 2.597 179.447 176.870 -0.035 0.000 1.074 505 L CA 0.811 55.585 54.840 -0.109 0.000 0.745 505 L CB -0.360 41.583 42.059 -0.193 0.000 0.898 505 L HN 0.108 nan 8.230 nan 0.000 0.433 506 I N 0.085 120.614 120.570 -0.068 0.000 2.208 506 I HA -0.315 3.823 4.170 -0.054 0.000 0.245 506 I C 1.465 177.604 176.117 0.037 0.000 1.097 506 I CA 1.321 62.598 61.300 -0.039 0.000 1.363 506 I CB -0.296 37.639 38.000 -0.108 0.000 1.051 506 I HN 0.254 nan 8.210 nan 0.000 0.413 507 D N -0.489 119.927 120.400 0.027 0.000 2.349 507 D HA -0.030 4.578 4.640 -0.054 0.000 0.224 507 D C 0.426 176.783 176.300 0.094 0.000 1.029 507 D CA 0.401 54.407 54.000 0.010 0.000 0.879 507 D CB -0.354 40.450 40.800 0.008 0.000 0.906 507 D HN 0.399 nan 8.370 nan 0.000 0.528 508 H N -0.913 118.122 119.070 -0.058 0.000 2.861 508 H HA -0.173 4.354 4.556 -0.048 0.000 0.289 508 H C 0.924 176.223 175.328 -0.048 0.000 1.176 508 H CA 0.430 56.445 56.048 -0.055 0.000 1.146 508 H CB -0.503 29.234 29.762 -0.041 0.000 1.330 508 H HN 0.190 nan 8.280 nan 0.000 0.379 509 K N -0.113 120.321 120.400 0.058 0.000 2.418 509 K HA 0.335 4.623 4.320 -0.054 0.000 0.195 509 K C 0.915 177.503 176.600 -0.021 0.000 1.035 509 K CA 0.880 57.176 56.287 0.015 0.000 1.003 509 K CB 0.772 33.277 32.500 0.007 0.000 0.793 509 K HN 0.335 nan 8.250 nan 0.000 0.494 510 A N 0.577 123.366 122.820 -0.051 0.000 2.587 510 A HA 0.361 4.649 4.320 -0.054 0.000 0.293 510 A C -0.637 176.859 177.584 -0.146 0.000 1.087 510 A CA -0.716 51.265 52.037 -0.094 0.000 0.692 510 A CB 1.274 20.213 19.000 -0.102 0.000 1.291 510 A HN -0.089 nan 8.150 nan 0.000 0.407 511 D N -0.100 120.187 120.400 -0.187 0.000 2.324 511 D HA 0.235 4.843 4.640 -0.054 0.000 0.212 511 D C 0.037 176.163 176.300 -0.290 0.000 0.984 511 D CA 1.165 55.011 54.000 -0.256 0.000 0.885 511 D CB 0.388 40.999 40.800 -0.315 0.000 0.996 511 D HN 0.419 nan 8.370 nan 0.000 0.505 512 L N 0.067 121.128 121.223 -0.271 0.000 2.434 512 L HA 0.605 4.913 4.340 -0.054 0.000 0.260 512 L C -1.113 175.635 176.870 -0.202 0.000 0.983 512 L CA -1.100 53.586 54.840 -0.256 0.000 0.820 512 L CB 2.562 44.427 42.059 -0.324 0.000 1.361 512 L HN -0.253 nan 8.230 nan 0.000 0.410 513 A N 2.438 125.155 122.820 -0.172 0.000 2.267 513 A HA 0.730 5.018 4.320 -0.054 0.000 0.315 513 A C -0.756 176.769 177.584 -0.099 0.000 1.297 513 A CA -0.442 51.505 52.037 -0.150 0.000 0.865 513 A CB 1.012 19.923 19.000 -0.149 0.000 1.165 513 A HN 0.365 nan 8.150 nan 0.000 0.513 514 V N 2.394 122.231 119.914 -0.129 0.000 2.275 514 V HA 0.720 4.808 4.120 -0.054 0.000 0.272 514 V C 0.386 176.414 176.094 -0.109 0.000 1.028 514 V CA 0.453 62.697 62.300 -0.093 0.000 0.810 514 V CB 0.127 31.852 31.823 -0.162 0.000 1.043 514 V HN 1.296 nan 8.190 nan 0.000 0.453 515 A N 6.257 129.058 122.820 -0.032 0.000 2.515 515 A HA 0.907 5.195 4.320 -0.054 0.000 0.299 515 A C -2.999 174.504 177.584 -0.134 0.000 1.179 515 A CA -1.218 50.749 52.037 -0.117 0.000 0.656 515 A CB 1.465 20.309 19.000 -0.259 0.000 1.306 515 A HN 0.443 nan 8.150 nan 0.000 0.459 516 P HA 0.299 nan 4.420 nan 0.000 0.225 516 P C -0.694 176.091 177.300 -0.859 0.000 1.768 516 P CA 0.044 62.385 63.100 -1.265 0.000 0.943 516 P CB -0.479 30.226 31.700 -1.658 0.000 1.936 517 L N 0.867 121.937 121.223 -0.255 0.000 2.281 517 L HA 0.517 4.825 4.340 -0.054 0.000 0.285 517 L C 0.184 177.150 176.870 0.160 0.000 1.074 517 L CA -0.724 54.185 54.840 0.115 0.000 0.817 517 L CB 0.237 42.431 42.059 0.226 0.000 1.168 517 L HN 0.093 nan 8.230 nan 0.000 0.434 518 A N 6.296 129.221 122.820 0.175 0.000 2.409 518 A HA 0.427 4.715 4.320 -0.054 0.000 0.262 518 A C 0.091 177.518 177.584 -0.261 0.000 1.113 518 A CA -0.412 51.673 52.037 0.080 0.000 0.790 518 A CB -0.285 18.757 19.000 0.070 0.000 1.046 518 A HN 0.735 nan 8.150 nan 0.000 0.496 519 I N 3.561 123.793 120.570 -0.562 0.000 2.372 519 I HA 0.131 4.269 4.170 -0.054 0.000 0.298 519 I C 0.889 176.769 176.117 -0.394 0.000 1.137 519 I CA 0.329 61.047 61.300 -0.969 0.000 1.314 519 I CB -0.158 37.351 38.000 -0.819 0.000 1.444 519 I HN 0.734 nan 8.210 nan 0.000 0.541 520 T N 1.928 116.356 114.554 -0.211 0.000 2.912 520 T HA 0.289 4.607 4.350 -0.054 0.000 0.288 520 T C 0.777 175.545 174.700 0.113 0.000 1.030 520 T CA -0.716 61.397 62.100 0.021 0.000 1.020 520 T CB 1.469 70.386 68.868 0.082 0.000 1.056 520 T HN 0.501 nan 8.240 nan 0.000 0.480 521 Y N 2.749 123.068 120.300 0.032 0.000 2.314 521 Y HA 0.055 4.573 4.550 -0.055 0.000 0.293 521 Y C 2.172 178.134 175.900 0.103 0.000 1.129 521 Y CA 1.197 59.329 58.100 0.054 0.000 1.201 521 Y CB -1.327 37.152 38.460 0.031 0.000 0.999 521 Y HN 0.442 nan 8.280 nan 0.000 0.541 522 V N 0.429 119.924 119.914 -0.698 0.000 2.490 522 V HA -0.199 3.889 4.120 -0.054 0.000 0.250 522 V C 2.250 178.341 176.094 -0.006 0.000 1.061 522 V CA 2.034 64.057 62.300 -0.462 0.000 1.064 522 V CB -0.691 30.992 31.823 -0.234 0.000 0.670 522 V HN 0.411 nan 8.190 nan 0.000 0.461 523 R N -0.348 120.190 120.500 0.064 0.000 2.075 523 R HA 0.046 4.354 4.340 -0.054 0.000 0.226 523 R C 2.450 178.778 176.300 0.045 0.000 1.114 523 R CA 1.165 57.288 56.100 0.039 0.000 0.972 523 R CB -0.301 30.150 30.300 0.250 0.000 0.869 523 R HN 0.512 nan 8.270 nan 0.000 0.437 524 E N 1.005 121.313 120.200 0.180 0.000 2.331 524 E HA -0.181 4.137 4.350 -0.054 0.000 0.199 524 E C 1.155 177.778 176.600 0.038 0.000 1.008 524 E CA 1.023 57.524 56.400 0.168 0.000 0.843 524 E CB 0.088 29.908 29.700 0.200 0.000 0.761 524 E HN 0.278 nan 8.360 nan 0.000 0.507 525 K N 0.329 120.726 120.400 -0.004 0.000 2.525 525 K HA -0.041 4.247 4.320 -0.054 0.000 0.192 525 K C 1.753 178.315 176.600 -0.064 0.000 1.029 525 K CA 0.585 56.865 56.287 -0.012 0.000 1.029 525 K CB 0.403 32.906 32.500 0.004 0.000 0.814 525 K HN 0.071 nan 8.250 nan 0.000 0.503 526 V N -3.006 116.801 119.914 -0.178 0.000 3.294 526 V HA 0.263 4.351 4.120 -0.054 0.000 0.255 526 V C 0.331 176.252 176.094 -0.288 0.000 1.528 526 V CA -0.539 61.596 62.300 -0.274 0.000 1.086 526 V CB -0.151 31.337 31.823 -0.558 0.000 0.906 526 V HN 0.110 nan 8.190 nan 0.000 0.433 527 I N -1.928 118.450 120.570 -0.319 0.000 3.206 527 I HA 0.816 4.954 4.170 -0.054 0.000 0.313 527 I C -1.176 174.764 176.117 -0.295 0.000 1.103 527 I CA -0.792 60.304 61.300 -0.340 0.000 0.985 527 I CB 1.939 39.642 38.000 -0.495 0.000 1.240 527 I HN -0.156 nan 8.210 nan 0.000 0.464 528 D N 0.898 121.119 120.400 -0.299 0.000 2.326 528 D HA 0.606 5.214 4.640 -0.054 0.000 0.251 528 D C -1.396 174.704 176.300 -0.332 0.000 1.023 528 D CA 0.212 54.099 54.000 -0.189 0.000 0.966 528 D CB 1.793 42.539 40.800 -0.090 0.000 1.156 528 D HN 0.342 nan 8.370 nan 0.000 0.494 529 F N 0.110 120.050 119.950 -0.016 0.000 2.569 529 F HA 0.212 4.699 4.527 -0.067 0.000 0.312 529 F C 0.644 176.456 175.800 0.020 0.000 1.109 529 F CA -0.938 57.061 58.000 -0.000 0.000 0.919 529 F CB 1.565 40.562 39.000 -0.005 0.000 1.211 529 F HN 0.145 nan 8.300 nan 0.000 0.446 530 S N 2.858 118.705 115.700 0.244 0.000 2.569 530 S HA 0.205 4.643 4.470 -0.054 0.000 0.274 530 S C 0.110 174.809 174.600 0.165 0.000 1.353 530 S CA -0.873 57.440 58.200 0.188 0.000 1.023 530 S CB 0.445 63.769 63.200 0.207 0.000 0.876 530 S HN 0.502 nan 8.310 nan 0.000 0.540 531 K N 1.427 121.896 120.400 0.114 0.000 2.397 531 K HA 0.144 4.432 4.320 -0.054 0.000 0.265 531 K C -2.484 174.151 176.600 0.058 0.000 0.982 531 K CA -1.064 55.262 56.287 0.066 0.000 0.931 531 K CB -0.651 31.884 32.500 0.057 0.000 0.943 531 K HN 0.486 nan 8.250 nan 0.000 0.501 532 P HA 0.001 nan 4.420 nan 0.000 0.271 532 P C 0.049 177.338 177.300 -0.018 0.000 1.216 532 P CA -0.023 62.999 63.100 -0.131 0.000 0.771 532 P CB 0.100 31.692 31.700 -0.180 0.000 0.864 533 F N 0.711 120.730 119.950 0.115 0.000 2.776 533 F HA 0.496 5.046 4.527 0.038 0.000 0.300 533 F C 0.460 176.348 175.800 0.146 0.000 1.116 533 F CA -0.195 57.894 58.000 0.149 0.000 1.375 533 F CB -0.024 39.103 39.000 0.212 0.000 1.109 533 F HN 0.100 nan 8.300 nan 0.000 0.585 534 M N 1.497 121.029 119.600 -0.114 0.000 2.322 534 M HA 0.375 4.823 4.480 -0.054 0.000 0.285 534 M C -1.305 174.824 176.300 -0.285 0.000 1.119 534 M CA -0.498 54.738 55.300 -0.107 0.000 0.953 534 M CB 2.118 34.700 32.600 -0.029 0.000 1.701 534 M HN 0.131 nan 8.290 nan 0.000 0.479 535 T N 3.513 117.933 114.554 -0.223 0.000 2.794 535 T HA 0.777 5.095 4.350 -0.054 0.000 0.280 535 T C -0.279 174.252 174.700 -0.282 0.000 0.987 535 T CA -0.725 61.216 62.100 -0.265 0.000 0.993 535 T CB 0.887 69.648 68.868 -0.178 0.000 0.939 535 T HN 0.713 nan 8.240 nan 0.000 0.449 536 L N 0.697 121.709 121.223 -0.351 0.000 2.539 536 L HA 1.095 5.403 4.340 -0.054 0.000 0.251 536 L C 0.116 176.833 176.870 -0.255 0.000 1.382 536 L CA -1.436 53.224 54.840 -0.300 0.000 1.448 536 L CB 0.724 42.551 42.059 -0.388 0.000 1.824 536 L HN 0.983 nan 8.230 nan 0.000 0.544 537 G N -0.320 108.340 108.800 -0.234 0.000 2.556 537 G HA2 0.455 4.383 3.960 -0.054 0.000 0.294 537 G HA3 0.455 4.383 3.960 -0.054 0.000 0.294 537 G C -1.488 173.276 174.900 -0.227 0.000 1.516 537 G CA -0.858 44.100 45.100 -0.237 0.000 0.824 537 G HN 0.583 nan 8.290 nan 0.000 0.535 538 I N 1.249 121.635 120.570 -0.306 0.000 2.692 538 I HA 0.423 4.560 4.170 -0.054 0.000 0.284 538 I C 0.884 176.872 176.117 -0.216 0.000 1.159 538 I CA 0.559 61.688 61.300 -0.285 0.000 1.423 538 I CB 1.351 39.092 38.000 -0.431 0.000 1.380 538 I HN 0.489 nan 8.210 nan 0.000 0.580 539 S N 5.600 121.210 115.700 -0.149 0.000 2.843 539 S HA 0.664 5.102 4.470 -0.054 0.000 0.301 539 S C -1.060 173.487 174.600 -0.089 0.000 1.206 539 S CA -0.674 57.465 58.200 -0.102 0.000 0.875 539 S CB 1.177 64.340 63.200 -0.062 0.000 1.248 539 S HN 0.397 nan 8.310 nan 0.000 0.555 540 I N 2.243 122.784 120.570 -0.050 0.000 2.433 540 I HA 0.502 4.640 4.170 -0.054 0.000 0.292 540 I C -1.200 174.947 176.117 0.049 0.000 1.001 540 I CA -0.767 60.510 61.300 -0.039 0.000 1.119 540 I CB 1.793 39.755 38.000 -0.064 0.000 1.289 540 I HN 0.398 nan 8.210 nan 0.000 0.438 541 L N 7.879 129.167 121.223 0.109 0.000 2.280 541 L HA 0.549 4.857 4.340 -0.054 0.000 0.287 541 L C -1.406 175.638 176.870 0.291 0.000 1.023 541 L CA -0.001 54.961 54.840 0.204 0.000 0.819 541 L CB 0.647 42.874 42.059 0.281 0.000 1.212 541 L HN 0.462 nan 8.230 nan 0.000 0.420 542 Y N 3.816 124.161 120.300 0.076 0.000 2.715 542 Y HA 0.579 5.097 4.550 -0.054 0.000 0.331 542 Y C -0.406 175.530 175.900 0.060 0.000 1.197 542 Y CA -1.449 56.691 58.100 0.066 0.000 1.079 542 Y CB 1.523 40.001 38.460 0.031 0.000 1.298 542 Y HN 0.551 nan 8.280 nan 0.000 0.477 543 R N 2.283 122.486 120.500 -0.496 0.000 2.539 543 R HA 0.289 4.597 4.340 -0.054 0.000 0.275 543 R C -0.237 175.895 176.300 -0.281 0.000 1.077 543 R CA -0.575 55.293 56.100 -0.387 0.000 1.097 543 R CB 0.728 30.742 30.300 -0.477 0.000 1.018 543 R HN 0.565 nan 8.270 nan 0.000 0.483 668 I N 1.704 122.333 120.570 0.098 0.000 2.752 668 I HA 0.083 4.221 4.170 -0.054 0.000 0.289 668 I C 0.690 176.841 176.117 0.058 0.000 1.197 668 I CA 1.050 62.388 61.300 0.064 0.000 1.432 668 I CB 0.508 38.545 38.000 0.063 0.000 1.359 668 I HN 0.139 nan 8.210 nan 0.000 0.571 669 D N 2.474 122.886 120.400 0.020 0.000 2.497 669 D HA 0.099 4.707 4.640 -0.054 0.000 0.256 669 D C -0.235 176.067 176.300 0.004 0.000 1.273 669 D CA 0.239 54.251 54.000 0.020 0.000 0.812 669 D CB 0.725 41.536 40.800 0.019 0.000 1.190 669 D HN 0.682 nan 8.370 nan 0.000 0.524 670 S N -1.817 113.874 115.700 -0.016 0.000 2.611 670 S HA 0.566 5.004 4.470 -0.054 0.000 0.270 670 S C 0.941 175.513 174.600 -0.046 0.000 1.131 670 S CA -0.243 57.946 58.200 -0.017 0.000 0.826 670 S CB 0.684 63.882 63.200 -0.004 0.000 1.095 670 S HN -0.031 nan 8.310 nan 0.000 0.461 671 A N 0.882 123.695 122.820 -0.012 0.000 1.940 671 A HA -0.079 4.208 4.320 -0.054 0.000 0.219 671 A C 1.700 179.258 177.584 -0.043 0.000 1.176 671 A CA 2.514 54.543 52.037 -0.014 0.000 0.631 671 A CB -1.510 17.602 19.000 0.187 0.000 0.814 671 A HN 0.975 nan 8.150 nan 0.000 0.446 672 D N -0.047 120.346 120.400 -0.011 0.000 2.104 672 D HA -0.169 4.439 4.640 -0.054 0.000 0.194 672 D C 1.235 177.504 176.300 -0.053 0.000 0.994 672 D CA 1.622 55.604 54.000 -0.030 0.000 0.830 672 D CB -0.217 40.568 40.800 -0.026 0.000 0.959 672 D HN 0.369 nan 8.370 nan 0.000 0.452 673 D N -0.348 120.018 120.400 -0.055 0.000 2.221 673 D HA -0.133 4.475 4.640 -0.054 0.000 0.204 673 D C 2.132 178.377 176.300 -0.093 0.000 0.982 673 D CA 0.411 54.379 54.000 -0.054 0.000 0.857 673 D CB -0.170 40.606 40.800 -0.041 0.000 0.934 673 D HN 0.337 nan 8.370 nan 0.000 0.475 674 L N 0.229 121.346 121.223 -0.176 0.000 2.068 674 L HA -0.060 4.248 4.340 -0.054 0.000 0.204 674 L C 2.444 179.176 176.870 -0.230 0.000 1.076 674 L CA 0.843 55.507 54.840 -0.294 0.000 0.753 674 L CB -0.284 41.424 42.059 -0.586 0.000 0.910 674 L HN -0.024 nan 8.230 nan 0.000 0.439 675 A N 1.211 123.909 122.820 -0.203 0.000 1.851 675 A HA -0.249 4.039 4.320 -0.054 0.000 0.216 675 A C 1.949 179.558 177.584 0.041 0.000 1.195 675 A CA 2.072 54.078 52.037 -0.053 0.000 0.622 675 A CB -0.594 18.407 19.000 0.001 0.000 0.831 675 A HN 0.525 nan 8.150 nan 0.000 0.444 676 K N -0.005 120.404 120.400 0.016 0.000 2.668 676 K HA 0.040 4.328 4.320 -0.054 0.000 0.204 676 K C -0.003 176.627 176.600 0.051 0.000 1.016 676 K CA 0.527 56.838 56.287 0.039 0.000 1.131 676 K CB -0.345 32.166 32.500 0.019 0.000 0.891 676 K HN 0.710 nan 8.250 nan 0.000 0.499 677 Q N -1.295 118.545 119.800 0.067 0.000 2.693 677 Q HA 0.340 4.648 4.340 -0.054 0.000 0.306 677 Q C -0.002 176.082 176.000 0.140 0.000 0.969 677 Q CA -0.812 55.041 55.803 0.082 0.000 0.757 677 Q CB 1.195 29.963 28.738 0.050 0.000 1.494 677 Q HN 0.041 nan 8.270 nan 0.000 0.459 678 T N -4.238 110.409 114.554 0.156 0.000 3.028 678 T HA 0.188 4.506 4.350 -0.054 0.000 0.262 678 T C 1.190 176.007 174.700 0.196 0.000 0.916 678 T CA 0.221 62.480 62.100 0.264 0.000 0.873 678 T CB -0.018 68.997 68.868 0.246 0.000 1.232 678 T HN 0.589 nan 8.240 nan 0.000 0.529 679 K N 1.943 122.418 120.400 0.124 0.000 1.987 679 K HA -0.011 4.277 4.320 -0.054 0.000 0.216 679 K C 0.372 177.044 176.600 0.120 0.000 1.051 679 K CA 1.180 57.532 56.287 0.108 0.000 0.942 679 K CB -0.598 31.954 32.500 0.087 0.000 0.722 679 K HN 0.429 nan 8.250 nan 0.000 0.444 680 I N 2.727 123.354 120.570 0.095 0.000 2.505 680 I HA -0.008 4.130 4.170 -0.054 0.000 0.287 680 I C 0.220 176.363 176.117 0.043 0.000 1.104 680 I CA 0.002 61.344 61.300 0.071 0.000 1.387 680 I CB 0.738 38.721 38.000 -0.028 0.000 1.404 680 I HN 0.313 nan 8.210 nan 0.000 0.528 681 E N 6.088 126.346 120.200 0.097 0.000 2.351 681 E HA 0.466 4.783 4.350 -0.054 0.000 0.255 681 E C -1.268 175.228 176.600 -0.174 0.000 1.188 681 E CA -0.391 56.040 56.400 0.052 0.000 0.940 681 E CB 1.143 31.018 29.700 0.293 0.000 1.094 681 E HN 0.536 nan 8.360 nan 0.000 0.474 682 Y N -2.777 117.365 120.300 -0.265 0.000 2.656 682 Y HA 0.716 5.234 4.550 -0.054 0.000 0.334 682 Y C -0.301 175.495 175.900 -0.173 0.000 1.179 682 Y CA -0.964 56.794 58.100 -0.571 0.000 1.050 682 Y CB 1.230 39.358 38.460 -0.554 0.000 1.308 682 Y HN 0.629 nan 8.280 nan 0.000 0.456 683 G N -0.165 108.688 108.800 0.088 0.000 2.489 683 G HA2 0.827 4.754 3.960 -0.054 0.000 0.305 683 G HA3 0.827 4.754 3.960 -0.054 0.000 0.305 683 G C -2.016 173.045 174.900 0.268 0.000 1.311 683 G CA -0.347 44.942 45.100 0.314 0.000 0.813 683 G HN 1.528 nan 8.290 nan 0.000 0.480 684 A N -1.503 121.503 122.820 0.310 0.000 2.588 684 A HA 0.781 5.069 4.320 -0.054 0.000 0.290 684 A C -0.885 176.896 177.584 0.329 0.000 1.136 684 A CA -0.419 51.686 52.037 0.113 0.000 0.681 684 A CB 0.968 19.945 19.000 -0.038 0.000 1.282 684 A HN 1.624 nan 8.150 nan 0.000 0.421 685 V N 1.826 121.881 119.914 0.235 0.000 2.485 685 V HA 0.115 4.203 4.120 -0.054 0.000 0.287 685 V C 0.815 177.005 176.094 0.159 0.000 1.022 685 V CA 0.205 62.645 62.300 0.234 0.000 1.067 685 V CB 0.504 32.419 31.823 0.154 0.000 0.967 685 V HN 0.865 nan 8.190 nan 0.000 0.479 686 E N 4.309 124.609 120.200 0.167 0.000 2.417 686 E HA -0.006 4.311 4.350 -0.054 0.000 0.261 686 E C 0.179 176.849 176.600 0.116 0.000 1.000 686 E CA 0.015 56.504 56.400 0.149 0.000 0.919 686 E CB 0.165 29.947 29.700 0.137 0.000 0.955 686 E HN 0.780 nan 8.360 nan 0.000 0.455 687 D N 1.774 122.238 120.400 0.105 0.000 3.090 687 D HA -0.141 4.467 4.640 -0.054 0.000 0.215 687 D C 0.091 176.438 176.300 0.080 0.000 1.140 687 D CA 1.224 55.273 54.000 0.082 0.000 0.937 687 D CB -1.416 39.436 40.800 0.086 0.000 1.108 687 D HN 0.558 nan 8.370 nan 0.000 0.420 688 G N -0.771 108.066 108.800 0.061 0.000 2.588 688 G HA2 0.509 4.436 3.960 -0.054 0.000 0.281 688 G HA3 0.509 4.436 3.960 -0.054 0.000 0.281 688 G C 1.279 176.199 174.900 0.033 0.000 1.236 688 G CA 0.162 45.271 45.100 0.014 0.000 0.969 688 G HN 0.226 nan 8.290 nan 0.000 0.504 689 A N -0.786 122.039 122.820 0.008 0.000 1.897 689 A HA 0.018 4.306 4.320 -0.054 0.000 0.215 689 A C 2.469 180.088 177.584 0.058 0.000 1.181 689 A CA 2.345 54.407 52.037 0.042 0.000 0.620 689 A CB -0.934 18.078 19.000 0.021 0.000 0.821 689 A HN 0.572 nan 8.150 nan 0.000 0.443 690 T N -0.204 114.365 114.554 0.024 0.000 2.708 690 T HA -0.191 4.127 4.350 -0.054 0.000 0.266 690 T C 1.971 176.801 174.700 0.217 0.000 1.037 690 T CA 1.657 63.797 62.100 0.066 0.000 1.146 690 T CB -0.309 68.539 68.868 -0.033 0.000 0.865 690 T HN 0.461 nan 8.240 nan 0.000 0.435 691 M N 0.786 120.464 119.600 0.130 0.000 2.065 691 M HA -0.184 4.264 4.480 -0.054 0.000 0.259 691 M C 2.393 178.709 176.300 0.026 0.000 1.069 691 M CA 1.796 57.174 55.300 0.130 0.000 1.110 691 M CB -0.727 31.939 32.600 0.112 0.000 1.328 691 M HN 0.196 nan 8.290 nan 0.000 0.405 692 T N 0.668 115.221 114.554 -0.001 0.000 2.721 692 T HA -0.237 4.081 4.350 -0.054 0.000 0.268 692 T C 1.298 175.958 174.700 -0.066 0.000 1.038 692 T CA 1.917 63.973 62.100 -0.073 0.000 1.145 692 T CB -0.618 68.249 68.868 -0.002 0.000 0.858 692 T HN 0.527 nan 8.240 nan 0.000 0.459 693 F N 0.765 120.655 119.950 -0.099 0.000 2.095 693 F HA -0.121 4.374 4.527 -0.053 0.000 0.298 693 F C 1.667 177.299 175.800 -0.280 0.000 1.104 693 F CA 1.390 59.280 58.000 -0.183 0.000 1.232 693 F CB -0.454 38.395 39.000 -0.252 0.000 0.987 693 F HN 0.155 nan 8.300 nan 0.000 0.475 694 F N 0.750 120.602 119.950 -0.164 0.000 2.163 694 F HA -0.069 4.425 4.527 -0.055 0.000 0.297 694 F C 2.533 177.960 175.800 -0.622 0.000 1.094 694 F CA 1.757 59.614 58.000 -0.239 0.000 1.290 694 F CB -0.865 38.178 39.000 0.071 0.000 1.017 694 F HN -0.128 nan 8.300 nan 0.000 0.483 695 K N 0.357 120.180 120.400 -0.962 0.000 2.103 695 K HA -0.184 4.104 4.320 -0.054 0.000 0.207 695 K C 1.474 177.726 176.600 -0.581 0.000 1.048 695 K CA 1.299 56.723 56.287 -1.439 0.000 0.930 695 K CB 0.073 31.858 32.500 -1.191 0.000 0.716 695 K HN -0.075 nan 8.250 nan 0.000 0.444 696 K N 0.528 120.689 120.400 -0.398 0.000 2.404 696 K HA 0.090 4.378 4.320 -0.054 0.000 0.194 696 K C 0.272 176.712 176.600 -0.267 0.000 1.023 696 K CA 0.087 56.232 56.287 -0.236 0.000 1.094 696 K CB 0.636 33.064 32.500 -0.121 0.000 0.841 696 K HN 0.006 nan 8.250 nan 0.000 0.523 697 S N 0.681 116.171 115.700 -0.352 0.000 2.525 697 S HA 0.267 4.705 4.470 -0.054 0.000 0.278 697 S C 0.470 174.984 174.600 -0.143 0.000 1.234 697 S CA -0.492 57.494 58.200 -0.356 0.000 1.058 697 S CB 0.888 63.752 63.200 -0.561 0.000 0.983 697 S HN 0.089 nan 8.310 nan 0.000 0.495 698 K N 3.533 123.860 120.400 -0.123 0.000 2.373 698 K HA 0.326 4.614 4.320 -0.054 0.000 0.202 698 K C -0.309 176.252 176.600 -0.065 0.000 1.025 698 K CA -0.035 56.215 56.287 -0.062 0.000 1.115 698 K CB 0.205 32.669 32.500 -0.059 0.000 0.858 698 K HN 0.591 nan 8.250 nan 0.000 0.525 699 I N 1.085 121.603 120.570 -0.088 0.000 2.496 699 I HA -0.078 4.060 4.170 -0.054 0.000 0.285 699 I C 1.813 177.839 176.117 -0.152 0.000 1.080 699 I CA -0.004 61.208 61.300 -0.145 0.000 1.404 699 I CB 1.462 39.324 38.000 -0.231 0.000 1.403 699 I HN 0.120 nan 8.210 nan 0.000 0.539 700 S N 3.896 119.512 115.700 -0.139 0.000 2.414 700 S HA -0.273 4.165 4.470 -0.054 0.000 0.238 700 S C 1.912 176.457 174.600 -0.091 0.000 1.055 700 S CA 2.786 60.932 58.200 -0.091 0.000 1.174 700 S CB -0.184 62.962 63.200 -0.090 0.000 1.087 700 S HN 0.853 nan 8.310 nan 0.000 0.428 701 T N 0.628 115.054 114.554 -0.213 0.000 2.665 701 T HA -0.130 4.188 4.350 -0.054 0.000 0.268 701 T C 1.582 176.310 174.700 0.046 0.000 1.035 701 T CA 1.952 63.955 62.100 -0.162 0.000 1.151 701 T CB -0.568 68.111 68.868 -0.316 0.000 0.862 701 T HN 0.563 nan 8.240 nan 0.000 0.438 702 Y N 1.145 121.521 120.300 0.126 0.000 2.395 702 Y HA 0.118 4.637 4.550 -0.052 0.000 0.293 702 Y C 2.288 178.387 175.900 0.330 0.000 1.123 702 Y CA -0.384 57.867 58.100 0.252 0.000 1.227 702 Y CB -1.013 37.419 38.460 -0.046 0.000 1.012 702 Y HN 0.250 nan 8.280 nan 0.000 0.552 703 D N 0.517 121.098 120.400 0.302 0.000 2.117 703 D HA -0.177 4.431 4.640 -0.054 0.000 0.197 703 D C 2.120 178.620 176.300 0.333 0.000 0.987 703 D CA 1.428 55.609 54.000 0.302 0.000 0.829 703 D CB 0.058 40.955 40.800 0.162 0.000 0.961 703 D HN 0.160 nan 8.370 nan 0.000 0.460 704 K N -0.594 119.957 120.400 0.252 0.000 2.020 704 K HA -0.145 4.143 4.320 -0.054 0.000 0.212 704 K C 2.246 179.048 176.600 0.337 0.000 1.050 704 K CA 1.721 58.148 56.287 0.234 0.000 0.929 704 K CB -0.109 32.490 32.500 0.166 0.000 0.714 704 K HN 0.204 nan 8.250 nan 0.000 0.443 705 M N -0.753 119.093 119.600 0.410 0.000 2.213 705 M HA -0.190 4.258 4.480 -0.054 0.000 0.263 705 M C 2.045 178.679 176.300 0.556 0.000 1.062 705 M CA 1.363 56.958 55.300 0.491 0.000 1.105 705 M CB -0.404 32.408 32.600 0.353 0.000 1.385 705 M HN 0.438 nan 8.290 nan 0.000 0.417 706 W N 1.499 123.014 121.300 0.359 0.000 2.378 706 W HA -0.164 4.465 4.660 -0.052 0.000 0.313 706 W C 2.329 178.977 176.519 0.215 0.000 1.197 706 W CA 1.325 58.837 57.345 0.279 0.000 1.304 706 W CB -0.173 29.456 29.460 0.281 0.000 1.148 706 W HN 0.220 nan 8.180 nan 0.000 0.494 707 A N 0.893 123.735 122.820 0.037 0.000 1.903 707 A HA -0.330 3.958 4.320 -0.054 0.000 0.219 707 A C 1.849 179.350 177.584 -0.139 0.000 1.191 707 A CA 2.063 54.021 52.037 -0.132 0.000 0.638 707 A CB -1.699 17.322 19.000 0.036 0.000 0.823 707 A HN 0.508 nan 8.150 nan 0.000 0.451 708 F N 0.376 120.258 119.950 -0.113 0.000 2.069 708 F HA -0.227 4.267 4.527 -0.054 0.000 0.298 708 F C 2.404 178.040 175.800 -0.273 0.000 1.113 708 F CA 2.385 60.287 58.000 -0.163 0.000 1.214 708 F CB -0.313 38.619 39.000 -0.114 0.000 0.978 708 F HN 0.204 nan 8.300 nan 0.000 0.474 709 M N -0.185 119.451 119.600 0.060 0.000 2.156 709 M HA -0.139 4.309 4.480 -0.054 0.000 0.264 709 M C 2.247 178.338 176.300 -0.348 0.000 1.067 709 M CA 1.743 57.011 55.300 -0.053 0.000 1.131 709 M CB -0.841 31.828 32.600 0.115 0.000 1.368 709 M HN 0.263 nan 8.290 nan 0.000 0.416 710 S N 0.265 115.488 115.700 -0.794 0.000 2.474 710 S HA -0.082 4.355 4.470 -0.054 0.000 0.235 710 S C 1.901 176.253 174.600 -0.413 0.000 0.997 710 S CA 1.249 58.970 58.200 -0.798 0.000 0.949 710 S CB -0.786 61.653 63.200 -1.268 0.000 0.766 710 S HN 0.583 nan 8.310 nan 0.000 0.517 711 S N 1.459 116.930 115.700 -0.382 0.000 2.496 711 S HA 0.172 4.610 4.470 -0.054 0.000 0.224 711 S C 1.303 175.745 174.600 -0.263 0.000 0.996 711 S CA -0.354 57.672 58.200 -0.290 0.000 0.927 711 S CB -0.163 62.857 63.200 -0.300 0.000 0.774 711 S HN 0.573 nan 8.310 nan 0.000 0.524 712 R N 0.761 121.096 120.500 -0.275 0.000 2.659 712 R HA 0.336 4.644 4.340 -0.054 0.000 0.418 712 R C 1.604 177.838 176.300 -0.110 0.000 1.076 712 R CA -0.159 55.818 56.100 -0.206 0.000 1.093 712 R CB 0.169 30.301 30.300 -0.280 0.000 1.400 712 R HN 0.507 nan 8.270 nan 0.000 0.583 713 R N 1.049 121.487 120.500 -0.103 0.000 2.133 713 R HA -0.250 4.058 4.340 -0.054 0.000 0.247 713 R C 1.145 177.450 176.300 0.008 0.000 1.151 713 R CA 1.689 57.772 56.100 -0.029 0.000 0.971 713 R CB -0.461 29.825 30.300 -0.022 0.000 0.866 713 R HN 0.190 nan 8.270 nan 0.000 0.447 714 Q N 1.333 121.124 119.800 -0.016 0.000 2.096 714 Q HA -0.133 4.175 4.340 -0.054 0.000 0.204 714 Q C 2.083 178.082 176.000 -0.003 0.000 0.982 714 Q CA 2.220 58.019 55.803 -0.007 0.000 0.850 714 Q CB -0.362 28.363 28.738 -0.022 0.000 0.901 714 Q HN 0.674 nan 8.270 nan 0.000 0.422 715 S N -0.319 115.375 115.700 -0.009 0.000 2.511 715 S HA 0.130 4.568 4.470 -0.054 0.000 0.214 715 S C 1.752 176.367 174.600 0.025 0.000 0.997 715 S CA 0.309 58.504 58.200 -0.008 0.000 0.908 715 S CB 0.247 63.434 63.200 -0.021 0.000 0.803 715 S HN 0.272 nan 8.310 nan 0.000 0.504 716 V N -1.930 118.036 119.914 0.086 0.000 3.604 716 V HA 0.512 4.599 4.120 -0.054 0.000 0.277 716 V C 0.201 176.462 176.094 0.279 0.000 1.399 716 V CA -0.343 62.100 62.300 0.238 0.000 1.034 716 V CB -0.369 31.629 31.823 0.291 0.000 0.824 716 V HN 0.343 nan 8.190 nan 0.000 0.439 717 L N 3.431 124.762 121.223 0.180 0.000 2.265 717 L HA 0.602 4.910 4.340 -0.054 0.000 0.288 717 L C -0.015 176.946 176.870 0.152 0.000 1.058 717 L CA -0.568 54.395 54.840 0.206 0.000 0.809 717 L CB 1.590 43.758 42.059 0.181 0.000 1.179 717 L HN 0.313 nan 8.230 nan 0.000 0.429 718 V N 1.146 121.174 119.914 0.191 0.000 3.096 718 V HA 0.415 4.503 4.120 -0.054 0.000 0.319 718 V C 0.575 176.741 176.094 0.120 0.000 1.082 718 V CA -0.775 61.585 62.300 0.100 0.000 1.022 718 V CB 1.762 33.597 31.823 0.020 0.000 1.103 718 V HN 0.706 nan 8.190 nan 0.000 0.455 719 K N 0.676 121.121 120.400 0.075 0.000 2.374 719 K HA 0.314 4.602 4.320 -0.054 0.000 0.196 719 K C 0.239 176.897 176.600 0.097 0.000 1.023 719 K CA 0.743 57.081 56.287 0.085 0.000 1.103 719 K CB 0.526 33.064 32.500 0.062 0.000 0.848 719 K HN 0.990 nan 8.250 nan 0.000 0.528 720 S N -1.509 114.247 115.700 0.095 0.000 2.552 720 S HA 0.230 4.668 4.470 -0.054 0.000 0.272 720 S C 0.003 174.673 174.600 0.117 0.000 1.150 720 S CA -0.956 57.307 58.200 0.106 0.000 0.849 720 S CB 1.073 64.321 63.200 0.080 0.000 1.113 720 S HN -0.122 nan 8.310 nan 0.000 0.458 721 N N 1.071 119.872 118.700 0.168 0.000 2.192 721 N HA -0.149 4.558 4.740 -0.054 0.000 0.188 721 N C 1.467 177.028 175.510 0.084 0.000 1.013 721 N CA 1.862 55.052 53.050 0.233 0.000 0.863 721 N CB -0.411 38.218 38.487 0.236 0.000 0.990 721 N HN 0.823 nan 8.380 nan 0.000 0.430 722 E N 1.307 121.540 120.200 0.056 0.000 2.047 722 E HA -0.143 4.175 4.350 -0.054 0.000 0.191 722 E C 1.755 178.318 176.600 -0.062 0.000 0.987 722 E CA 1.259 57.672 56.400 0.020 0.000 0.799 722 E CB -0.340 29.385 29.700 0.042 0.000 0.752 722 E HN 0.445 nan 8.360 nan 0.000 0.449 723 E N -0.810 119.343 120.200 -0.079 0.000 2.153 723 E HA -0.137 4.181 4.350 -0.054 0.000 0.194 723 E C 1.915 178.337 176.600 -0.297 0.000 0.988 723 E CA 1.173 57.492 56.400 -0.136 0.000 0.811 723 E CB -0.459 29.190 29.700 -0.086 0.000 0.746 723 E HN 0.371 nan 8.360 nan 0.000 0.466 724 G N 1.010 109.508 108.800 -0.503 0.000 2.403 724 G HA2 -0.188 3.740 3.960 -0.054 0.000 0.216 724 G HA3 -0.188 3.740 3.960 -0.054 0.000 0.216 724 G C 1.552 175.971 174.900 -0.801 0.000 1.154 724 G CA 0.694 45.078 45.100 -1.193 0.000 0.784 724 G HN 0.246 nan 8.290 nan 0.000 0.538 725 I N 0.078 120.403 120.570 -0.408 0.000 2.315 725 I HA -0.136 4.002 4.170 -0.054 0.000 0.248 725 I C 2.753 178.824 176.117 -0.076 0.000 1.117 725 I CA 1.065 62.301 61.300 -0.107 0.000 1.404 725 I CB -0.116 37.889 38.000 0.008 0.000 1.071 725 I HN 0.137 nan 8.210 nan 0.000 0.419 726 Q N 1.076 120.806 119.800 -0.116 0.000 2.170 726 Q HA -0.167 4.141 4.340 -0.054 0.000 0.203 726 Q C 2.254 178.188 176.000 -0.111 0.000 0.976 726 Q CA 1.599 57.349 55.803 -0.089 0.000 0.858 726 Q CB -0.104 28.581 28.738 -0.087 0.000 0.907 726 Q HN 0.244 nan 8.270 nan 0.000 0.433 727 R N -0.728 119.646 120.500 -0.210 0.000 2.075 727 R HA -0.046 4.262 4.340 -0.054 0.000 0.232 727 R C 2.221 178.495 176.300 -0.044 0.000 1.126 727 R CA 1.363 57.291 56.100 -0.286 0.000 0.963 727 R CB -0.844 28.982 30.300 -0.790 0.000 0.858 727 R HN 0.236 nan 8.270 nan 0.000 0.435 728 V N 1.530 121.518 119.914 0.123 0.000 2.392 728 V HA -0.196 3.892 4.120 -0.054 0.000 0.249 728 V C 2.256 178.440 176.094 0.149 0.000 1.059 728 V CA 1.471 63.944 62.300 0.288 0.000 1.051 728 V CB -0.355 31.648 31.823 0.299 0.000 0.658 728 V HN 0.246 nan 8.190 nan 0.000 0.455 729 L N 0.212 121.474 121.223 0.066 0.000 2.558 729 L HA 0.053 4.361 4.340 -0.054 0.000 0.225 729 L C 1.642 178.524 176.870 0.020 0.000 1.128 729 L CA 1.228 56.088 54.840 0.034 0.000 0.868 729 L CB -0.137 41.931 42.059 0.015 0.000 1.006 729 L HN 0.566 nan 8.230 nan 0.000 0.454 730 T N -4.547 110.018 114.554 0.018 0.000 3.337 730 T HA 0.321 4.639 4.350 -0.054 0.000 0.299 730 T C 0.144 174.856 174.700 0.020 0.000 0.998 730 T CA 0.101 62.205 62.100 0.006 0.000 0.948 730 T CB 0.190 69.047 68.868 -0.017 0.000 1.170 730 T HN 0.183 nan 8.240 nan 0.000 0.508 731 S N -0.438 115.298 115.700 0.061 0.000 2.643 731 S HA 0.424 4.862 4.470 -0.054 0.000 0.266 731 S C -2.016 172.691 174.600 0.178 0.000 1.130 731 S CA -0.878 57.378 58.200 0.093 0.000 0.817 731 S CB 0.765 64.003 63.200 0.064 0.000 1.107 731 S HN -0.021 nan 8.310 nan 0.000 0.471 732 D N 1.083 121.600 120.400 0.195 0.000 2.508 732 D HA 0.426 5.034 4.640 -0.054 0.000 0.224 732 D C -1.239 175.273 176.300 0.353 0.000 1.171 732 D CA 0.486 54.644 54.000 0.263 0.000 1.006 732 D CB -0.707 40.212 40.800 0.199 0.000 1.073 732 D HN 0.483 nan 8.370 nan 0.000 0.513 733 Y N 1.156 121.617 120.300 0.268 0.000 2.470 733 Y HA 0.561 5.078 4.550 -0.054 0.000 0.341 733 Y C -1.469 174.595 175.900 0.275 0.000 1.021 733 Y CA -1.060 57.163 58.100 0.206 0.000 1.025 733 Y CB 1.594 40.142 38.460 0.147 0.000 1.266 733 Y HN 0.221 nan 8.280 nan 0.000 0.448 734 A N 5.573 128.168 122.820 -0.375 0.000 2.331 734 A HA 0.674 4.962 4.320 -0.054 0.000 0.320 734 A C -2.126 175.254 177.584 -0.342 0.000 1.138 734 A CA -0.474 51.399 52.037 -0.274 0.000 0.790 734 A CB 0.588 19.236 19.000 -0.586 0.000 1.206 734 A HN 0.603 nan 8.150 nan 0.000 0.470 735 F N 3.071 122.929 119.950 -0.154 0.000 2.443 735 F HA 0.587 5.082 4.527 -0.055 0.000 0.335 735 F C -0.744 175.036 175.800 -0.034 0.000 1.104 735 F CA -1.618 56.363 58.000 -0.031 0.000 1.013 735 F CB 1.524 40.650 39.000 0.211 0.000 1.136 735 F HN 0.295 nan 8.300 nan 0.000 0.470 736 L N 7.807 128.667 121.223 -0.604 0.000 2.272 736 L HA 0.395 4.703 4.340 -0.054 0.000 0.284 736 L C -0.167 176.242 176.870 -0.769 0.000 1.045 736 L CA -0.087 54.442 54.840 -0.519 0.000 0.842 736 L CB -0.076 41.758 42.059 -0.375 0.000 1.224 736 L HN 0.754 nan 8.230 nan 0.000 0.430 737 M N 0.567 119.876 119.600 -0.485 0.000 2.745 737 M HA 0.660 5.108 4.480 -0.054 0.000 0.290 737 M C -0.555 175.670 176.300 -0.125 0.000 1.262 737 M CA -1.019 54.092 55.300 -0.316 0.000 0.795 737 M CB 2.091 34.615 32.600 -0.126 0.000 1.758 737 M HN 0.154 nan 8.290 nan 0.000 0.461 738 E N 1.080 121.258 120.200 -0.037 0.000 2.366 738 E HA 0.160 4.478 4.350 -0.054 0.000 0.266 738 E C 0.774 177.400 176.600 0.044 0.000 1.051 738 E CA 0.117 56.509 56.400 -0.014 0.000 0.884 738 E CB 1.386 31.114 29.700 0.046 0.000 1.006 738 E HN 0.783 nan 8.360 nan 0.000 0.417 739 S N 1.354 117.051 115.700 -0.004 0.000 2.370 739 S HA -0.252 4.186 4.470 -0.054 0.000 0.226 739 S C 1.988 176.661 174.600 0.122 0.000 1.033 739 S CA 1.824 60.042 58.200 0.029 0.000 1.011 739 S CB -0.845 62.336 63.200 -0.032 0.000 0.852 739 S HN 0.728 nan 8.310 nan 0.000 0.457 740 T N 0.055 114.694 114.554 0.142 0.000 2.684 740 T HA -0.137 4.181 4.350 -0.054 0.000 0.267 740 T C 1.932 176.954 174.700 0.537 0.000 1.036 740 T CA 1.968 64.249 62.100 0.301 0.000 1.148 740 T CB -1.675 67.380 68.868 0.311 0.000 0.863 740 T HN 0.477 nan 8.240 nan 0.000 0.436 741 T N 2.100 116.922 114.554 0.447 0.000 2.821 741 T HA 0.144 4.462 4.350 -0.054 0.000 0.267 741 T C 1.964 176.887 174.700 0.371 0.000 1.046 741 T CA 1.102 63.455 62.100 0.422 0.000 1.139 741 T CB -0.461 68.611 68.868 0.341 0.000 0.871 741 T HN 0.404 nan 8.240 nan 0.000 0.454 742 I N 1.199 121.939 120.570 0.283 0.000 2.142 742 I HA -0.187 3.951 4.170 -0.054 0.000 0.240 742 I C 2.756 179.021 176.117 0.246 0.000 1.078 742 I CA 1.487 62.926 61.300 0.231 0.000 1.343 742 I CB -0.421 37.673 38.000 0.157 0.000 1.046 742 I HN 0.301 nan 8.210 nan 0.000 0.405 743 E N 0.788 121.157 120.200 0.282 0.000 2.187 743 E HA -0.302 4.016 4.350 -0.054 0.000 0.199 743 E C 2.101 178.939 176.600 0.398 0.000 1.004 743 E CA 1.570 58.157 56.400 0.310 0.000 0.813 743 E CB -0.131 29.761 29.700 0.320 0.000 0.736 743 E HN 0.484 nan 8.360 nan 0.000 0.468 744 F N -0.044 120.071 119.950 0.275 0.000 2.219 744 F HA -0.057 4.442 4.527 -0.047 0.000 0.294 744 F C 1.939 177.749 175.800 0.017 0.000 1.086 744 F CA 0.889 58.904 58.000 0.025 0.000 1.330 744 F CB -0.147 38.687 39.000 -0.277 0.000 1.047 744 F HN -0.121 nan 8.300 nan 0.000 0.495 745 V N 0.329 120.322 119.914 0.130 0.000 2.427 745 V HA -0.257 3.831 4.120 -0.054 0.000 0.248 745 V C 2.354 178.434 176.094 -0.024 0.000 1.051 745 V CA 2.148 64.469 62.300 0.034 0.000 1.048 745 V CB -1.435 30.490 31.823 0.171 0.000 0.666 745 V HN 0.595 nan 8.190 nan 0.000 0.456 746 T N -2.424 112.149 114.554 0.031 0.000 3.163 746 T HA -0.099 4.219 4.350 -0.054 0.000 0.260 746 T C 1.414 176.103 174.700 -0.019 0.000 1.156 746 T CA 0.949 63.063 62.100 0.024 0.000 1.072 746 T CB -0.097 68.807 68.868 0.060 0.000 0.937 746 T HN 0.585 nan 8.240 nan 0.000 0.528 747 Q N 0.049 119.796 119.800 -0.089 0.000 2.387 747 Q HA 0.253 4.561 4.340 -0.054 0.000 0.212 747 Q C 2.243 178.158 176.000 -0.140 0.000 0.925 747 Q CA 0.178 55.914 55.803 -0.113 0.000 0.901 747 Q CB 0.166 28.811 28.738 -0.154 0.000 1.020 747 Q HN 0.282 nan 8.270 nan 0.000 0.545 748 R N 0.743 121.115 120.500 -0.214 0.000 2.236 748 R HA 0.104 4.412 4.340 -0.054 0.000 0.208 748 R C -0.158 176.091 176.300 -0.084 0.000 1.036 748 R CA 0.550 56.550 56.100 -0.168 0.000 1.001 748 R CB 0.237 30.400 30.300 -0.228 0.000 0.896 748 R HN 0.134 nan 8.270 nan 0.000 0.464 749 N N -0.803 117.861 118.700 -0.061 0.000 2.540 749 N HA 0.101 4.809 4.740 -0.054 0.000 0.275 749 N C -0.686 174.814 175.510 -0.017 0.000 1.053 749 N CA -0.286 52.748 53.050 -0.026 0.000 0.876 749 N CB 1.832 40.316 38.487 -0.004 0.000 1.284 749 N HN 0.001 nan 8.380 nan 0.000 0.518 750 C N 0.607 119.897 119.300 -0.018 0.000 2.626 750 C HA 0.020 4.448 4.460 -0.054 0.000 0.266 750 C C 1.963 176.946 174.990 -0.011 0.000 1.317 750 C CA -0.115 58.894 59.018 -0.014 0.000 1.716 750 C CB -1.197 26.533 27.740 -0.016 0.000 1.819 750 C HN 0.706 nan 8.230 nan 0.000 0.578 751 N N 0.423 119.116 118.700 -0.012 0.000 2.280 751 N HA 0.095 4.803 4.740 -0.054 0.000 0.192 751 N C 0.120 175.616 175.510 -0.023 0.000 1.109 751 N CA 0.242 53.279 53.050 -0.020 0.000 0.855 751 N CB -0.061 38.409 38.487 -0.027 0.000 0.974 751 N HN 0.404 nan 8.380 nan 0.000 0.482 752 L N -0.498 120.725 121.223 -0.000 0.000 2.358 752 L HA 0.569 4.877 4.340 -0.054 0.000 0.268 752 L C 0.212 177.102 176.870 0.034 0.000 1.032 752 L CA -0.554 54.299 54.840 0.021 0.000 0.805 752 L CB 1.746 43.838 42.059 0.054 0.000 1.253 752 L HN -0.001 nan 8.230 nan 0.000 0.452 753 T N -0.312 114.277 114.554 0.059 0.000 2.786 753 T HA 0.131 4.449 4.350 -0.054 0.000 0.316 753 T C -1.618 173.135 174.700 0.089 0.000 1.503 753 T CA -0.577 61.561 62.100 0.063 0.000 1.019 753 T CB 1.862 70.756 68.868 0.044 0.000 1.415 753 T HN 0.620 nan 8.240 nan 0.000 0.496 754 Q N 3.061 122.906 119.800 0.075 0.000 2.294 754 Q HA 0.418 4.726 4.340 -0.054 0.000 0.257 754 Q C -0.522 175.515 176.000 0.061 0.000 0.955 754 Q CA -0.689 55.156 55.803 0.071 0.000 0.936 754 Q CB 0.375 29.146 28.738 0.055 0.000 1.188 754 Q HN 0.494 nan 8.270 nan 0.000 0.420 755 I N 4.431 125.041 120.570 0.068 0.000 2.395 755 I HA 0.310 4.448 4.170 -0.054 0.000 0.289 755 I C 1.237 177.365 176.117 0.019 0.000 1.023 755 I CA 1.005 62.338 61.300 0.055 0.000 1.350 755 I CB -0.161 37.879 38.000 0.066 0.000 1.409 755 I HN 0.982 nan 8.210 nan 0.000 0.507 756 G N 5.169 113.979 108.800 0.017 0.000 2.601 756 G HA2 -0.091 3.837 3.960 -0.054 0.000 0.252 756 G HA3 -0.091 3.837 3.960 -0.054 0.000 0.252 756 G C 0.161 175.060 174.900 -0.001 0.000 1.294 756 G CA -0.205 44.898 45.100 0.005 0.000 0.912 756 G HN 1.022 nan 8.290 nan 0.000 0.574 757 G N -1.903 106.891 108.800 -0.010 0.000 2.828 757 G HA2 0.669 4.597 3.960 -0.054 0.000 0.244 757 G HA3 0.669 4.597 3.960 -0.054 0.000 0.244 757 G C -0.617 174.257 174.900 -0.042 0.000 1.365 757 G CA -0.598 44.490 45.100 -0.020 0.000 1.041 757 G HN 0.911 nan 8.290 nan 0.000 0.560 758 L N 0.491 121.678 121.223 -0.059 0.000 2.410 758 L HA 0.289 4.597 4.340 -0.054 0.000 0.273 758 L C 1.584 178.385 176.870 -0.116 0.000 1.144 758 L CA 0.177 54.957 54.840 -0.100 0.000 0.863 758 L CB 1.030 43.025 42.059 -0.108 0.000 1.140 758 L HN 0.446 nan 8.230 nan 0.000 0.463 759 I N 1.682 122.141 120.570 -0.185 0.000 2.286 759 I HA -0.123 4.015 4.170 -0.054 0.000 0.245 759 I C 0.779 176.724 176.117 -0.288 0.000 1.104 759 I CA 0.934 62.093 61.300 -0.235 0.000 1.397 759 I CB 0.046 37.795 38.000 -0.418 0.000 1.072 759 I HN 0.779 nan 8.210 nan 0.000 0.417 760 D N -1.555 118.606 120.400 -0.399 0.000 2.898 760 D HA 0.215 4.822 4.640 -0.054 0.000 0.266 760 D C -0.446 175.708 176.300 -0.244 0.000 1.173 760 D CA -0.459 53.345 54.000 -0.327 0.000 1.078 760 D CB 1.488 41.972 40.800 -0.527 0.000 1.326 760 D HN -0.191 nan 8.370 nan 0.000 0.622 761 S N -0.799 114.776 115.700 -0.209 0.000 2.488 761 S HA 0.314 4.752 4.470 -0.054 0.000 0.151 761 S C -0.883 173.606 174.600 -0.186 0.000 1.401 761 S CA -0.809 57.282 58.200 -0.181 0.000 1.221 761 S CB -0.501 62.620 63.200 -0.132 0.000 1.407 761 S HN 0.518 nan 8.310 nan 0.000 0.406 762 K N 1.325 121.587 120.400 -0.231 0.000 2.267 762 K HA 0.909 5.197 4.320 -0.054 0.000 0.236 762 K C 0.533 176.946 176.600 -0.311 0.000 1.030 762 K CA -1.049 55.095 56.287 -0.239 0.000 0.930 762 K CB 0.730 33.092 32.500 -0.228 0.000 1.182 762 K HN 0.319 nan 8.250 nan 0.000 0.474 763 G N -0.438 108.159 108.800 -0.337 0.000 2.714 763 G HA2 0.493 4.420 3.960 -0.054 0.000 0.292 763 G HA3 0.493 4.420 3.960 -0.054 0.000 0.292 763 G C -1.650 172.979 174.900 -0.451 0.000 1.308 763 G CA -0.713 44.129 45.100 -0.429 0.000 0.964 763 G HN 0.378 nan 8.290 nan 0.000 0.484 764 Y N -0.601 119.406 120.300 -0.489 0.000 2.361 764 Y HA 0.697 5.210 4.550 -0.060 0.000 0.332 764 Y C 0.852 176.253 175.900 -0.830 0.000 1.101 764 Y CA -1.028 56.690 58.100 -0.636 0.000 1.137 764 Y CB 1.954 39.965 38.460 -0.749 0.000 1.207 764 Y HN 0.727 nan 8.280 nan 0.000 0.463 765 G N 0.569 109.247 108.800 -0.203 0.000 2.680 765 G HA2 0.550 4.478 3.960 -0.054 0.000 0.290 765 G HA3 0.550 4.478 3.960 -0.054 0.000 0.290 765 G C -1.833 173.342 174.900 0.457 0.000 1.355 765 G CA -0.879 44.276 45.100 0.093 0.000 0.903 765 G HN 0.395 nan 8.290 nan 0.000 0.474 766 V N 0.542 120.728 119.914 0.454 0.000 2.461 766 V HA 0.540 4.628 4.120 -0.054 0.000 0.275 766 V C 1.140 177.323 176.094 0.148 0.000 1.047 766 V CA -0.072 62.406 62.300 0.296 0.000 0.955 766 V CB 1.088 33.024 31.823 0.189 0.000 0.988 766 V HN 0.922 nan 8.190 nan 0.000 0.471 767 G N 3.477 112.276 108.800 -0.001 0.000 2.355 767 G HA2 0.521 4.449 3.960 -0.054 0.000 0.276 767 G HA3 0.521 4.449 3.960 -0.054 0.000 0.276 767 G C 0.108 174.861 174.900 -0.245 0.000 1.198 767 G CA 0.036 44.970 45.100 -0.277 0.000 0.876 767 G HN 0.838 nan 8.290 nan 0.000 0.478 768 T N 1.016 115.401 114.554 -0.281 0.000 2.893 768 T HA 0.699 5.017 4.350 -0.054 0.000 0.291 768 T C -2.941 171.616 174.700 -0.238 0.000 1.028 768 T CA -2.142 59.830 62.100 -0.214 0.000 0.995 768 T CB 2.732 71.525 68.868 -0.124 0.000 1.051 768 T HN 0.195 nan 8.240 nan 0.000 0.470 769 P HA 0.118 nan 4.420 nan 0.000 0.268 769 P C -0.096 177.121 177.300 -0.137 0.000 1.208 769 P CA -0.403 62.587 63.100 -0.183 0.000 0.777 769 P CB 0.274 31.797 31.700 -0.296 0.000 0.875 770 M N 2.283 121.829 119.600 -0.089 0.000 2.252 770 M HA 0.268 4.716 4.480 -0.054 0.000 0.348 770 M C 1.149 177.433 176.300 -0.028 0.000 1.334 770 M CA 1.703 56.964 55.300 -0.065 0.000 1.071 770 M CB -0.794 31.773 32.600 -0.055 0.000 1.763 770 M HN 0.724 nan 8.290 nan 0.000 0.452 771 G N 2.418 111.199 108.800 -0.032 0.000 2.157 771 G HA2 -0.232 3.696 3.960 -0.054 0.000 0.239 771 G HA3 -0.232 3.696 3.960 -0.054 0.000 0.239 771 G C 0.129 175.010 174.900 -0.032 0.000 0.982 771 G CA 0.318 45.406 45.100 -0.020 0.000 0.650 771 G HN 0.870 nan 8.290 nan 0.000 0.527 772 S N 0.618 116.289 115.700 -0.048 0.000 2.565 772 S HA 0.541 4.978 4.470 -0.054 0.000 0.276 772 S C -0.069 174.510 174.600 -0.036 0.000 1.326 772 S CA -0.404 57.770 58.200 -0.043 0.000 1.045 772 S CB 1.240 64.413 63.200 -0.045 0.000 0.918 772 S HN 0.052 nan 8.310 nan 0.000 0.505 773 P HA -0.022 nan 4.420 nan 0.000 0.218 773 P C 0.347 177.517 177.300 -0.217 0.000 1.149 773 P CA 1.144 64.136 63.100 -0.179 0.000 0.817 773 P CB -0.027 31.486 31.700 -0.311 0.000 0.785 774 Y N -0.664 119.589 120.300 -0.078 0.000 2.457 774 Y HA 0.018 4.533 4.550 -0.059 0.000 0.292 774 Y C 2.707 178.578 175.900 -0.049 0.000 1.125 774 Y CA 0.622 58.674 58.100 -0.079 0.000 1.254 774 Y CB -0.487 37.881 38.460 -0.153 0.000 1.012 774 Y HN -0.167 nan 8.280 nan 0.000 0.555 775 R N 1.050 121.595 120.500 0.074 0.000 2.094 775 R HA -0.266 4.042 4.340 -0.054 0.000 0.239 775 R C 2.160 178.494 176.300 0.056 0.000 1.137 775 R CA 2.196 58.328 56.100 0.053 0.000 0.943 775 R CB -0.158 30.155 30.300 0.022 0.000 0.850 775 R HN 0.181 nan 8.270 nan 0.000 0.433 776 K N 0.800 121.216 120.400 0.026 0.000 2.057 776 K HA -0.094 4.194 4.320 -0.054 0.000 0.206 776 K C 1.972 178.594 176.600 0.035 0.000 1.050 776 K CA 1.705 58.006 56.287 0.024 0.000 0.935 776 K CB 0.000 32.500 32.500 0.000 0.000 0.715 776 K HN 0.131 nan 8.250 nan 0.000 0.439 777 K N 0.106 120.521 120.400 0.025 0.000 2.032 777 K HA -0.095 4.193 4.320 -0.054 0.000 0.209 777 K C 2.087 178.750 176.600 0.105 0.000 1.048 777 K CA 1.905 58.221 56.287 0.049 0.000 0.927 777 K CB -0.243 32.274 32.500 0.028 0.000 0.712 777 K HN 0.180 nan 8.250 nan 0.000 0.441 778 I N 0.604 121.255 120.570 0.135 0.000 2.394 778 I HA -0.222 3.916 4.170 -0.054 0.000 0.251 778 I C 2.169 178.361 176.117 0.125 0.000 1.136 778 I CA 0.990 62.377 61.300 0.146 0.000 1.425 778 I CB -0.281 37.805 38.000 0.143 0.000 1.079 778 I HN 0.178 nan 8.210 nan 0.000 0.425 779 T N 1.268 115.886 114.554 0.107 0.000 2.746 779 T HA -0.078 4.240 4.350 -0.054 0.000 0.267 779 T C 1.920 176.670 174.700 0.084 0.000 1.039 779 T CA 1.237 63.396 62.100 0.099 0.000 1.142 779 T CB -0.094 68.822 68.868 0.080 0.000 0.866 779 T HN 0.235 nan 8.240 nan 0.000 0.444 780 I N 1.287 121.900 120.570 0.071 0.000 2.202 780 I HA -0.144 3.994 4.170 -0.054 0.000 0.242 780 I C 2.988 179.145 176.117 0.067 0.000 1.091 780 I CA 1.214 62.550 61.300 0.060 0.000 1.368 780 I CB -0.805 37.224 38.000 0.048 0.000 1.058 780 I HN 0.184 nan 8.210 nan 0.000 0.410 781 A N 1.395 124.263 122.820 0.080 0.000 1.940 781 A HA -0.171 4.117 4.320 -0.054 0.000 0.219 781 A C 2.321 179.951 177.584 0.077 0.000 1.176 781 A CA 1.523 53.607 52.037 0.078 0.000 0.631 781 A CB -0.732 18.326 19.000 0.098 0.000 0.814 781 A HN 0.394 nan 8.150 nan 0.000 0.446 782 I N -0.605 120.024 120.570 0.098 0.000 2.286 782 I HA -0.197 3.940 4.170 -0.054 0.000 0.245 782 I C 2.351 178.529 176.117 0.102 0.000 1.104 782 I CA 0.875 62.245 61.300 0.118 0.000 1.397 782 I CB -0.373 37.733 38.000 0.178 0.000 1.072 782 I HN 0.297 nan 8.210 nan 0.000 0.417 783 L N 0.320 121.594 121.223 0.086 0.000 2.079 783 L HA -0.262 4.046 4.340 -0.054 0.000 0.210 783 L C 2.697 179.602 176.870 0.057 0.000 1.081 783 L CA 1.600 56.481 54.840 0.067 0.000 0.752 783 L CB -0.560 41.531 42.059 0.054 0.000 0.896 783 L HN 0.367 nan 8.230 nan 0.000 0.433 784 Q N -0.203 119.629 119.800 0.053 0.000 2.050 784 Q HA -0.207 4.101 4.340 -0.054 0.000 0.202 784 Q C 2.366 178.394 176.000 0.046 0.000 0.980 784 Q CA 1.295 57.124 55.803 0.043 0.000 0.840 784 Q CB -0.201 28.560 28.738 0.039 0.000 0.898 784 Q HN 0.495 nan 8.270 nan 0.000 0.424 785 L N 0.512 121.767 121.223 0.053 0.000 2.079 785 L HA -0.261 4.047 4.340 -0.054 0.000 0.210 785 L C 2.553 179.465 176.870 0.069 0.000 1.081 785 L CA 1.266 56.137 54.840 0.053 0.000 0.752 785 L CB -0.323 41.763 42.059 0.045 0.000 0.896 785 L HN 0.327 nan 8.230 nan 0.000 0.433 786 Q N -0.324 119.524 119.800 0.081 0.000 2.046 786 Q HA -0.257 4.051 4.340 -0.054 0.000 0.200 786 Q C 2.138 178.174 176.000 0.060 0.000 0.975 786 Q CA 1.643 57.496 55.803 0.083 0.000 0.836 786 Q CB 0.031 28.817 28.738 0.080 0.000 0.896 786 Q HN 0.412 nan 8.270 nan 0.000 0.428 787 E N 0.271 120.499 120.200 0.047 0.000 2.268 787 E HA -0.177 4.141 4.350 -0.054 0.000 0.195 787 E C 0.838 177.456 176.600 0.031 0.000 0.995 787 E CA 1.053 57.473 56.400 0.033 0.000 0.836 787 E CB 0.245 29.962 29.700 0.028 0.000 0.763 787 E HN 0.425 nan 8.360 nan 0.000 0.491 788 E N -1.557 118.665 120.200 0.038 0.000 2.501 788 E HA 0.166 4.484 4.350 -0.054 0.000 0.200 788 E C 0.986 177.614 176.600 0.047 0.000 1.016 788 E CA 0.406 56.828 56.400 0.035 0.000 0.921 788 E CB 0.795 30.513 29.700 0.030 0.000 1.034 788 E HN 0.221 nan 8.360 nan 0.000 0.468 789 G N 1.947 110.784 108.800 0.062 0.000 2.179 789 G HA2 -0.325 3.602 3.960 -0.054 0.000 0.260 789 G HA3 -0.325 3.602 3.960 -0.054 0.000 0.260 789 G C 1.100 176.071 174.900 0.118 0.000 0.977 789 G CA 0.525 45.681 45.100 0.094 0.000 0.641 789 G HN 0.209 nan 8.290 nan 0.000 0.533 790 K N -0.052 120.398 120.400 0.084 0.000 2.103 790 K HA 0.195 4.483 4.320 -0.054 0.000 0.204 790 K C 2.590 179.237 176.600 0.077 0.000 1.052 790 K CA 1.079 57.405 56.287 0.064 0.000 0.945 790 K CB -0.217 32.303 32.500 0.034 0.000 0.722 790 K HN 0.494 nan 8.250 nan 0.000 0.443 791 L N 0.038 121.326 121.223 0.108 0.000 2.056 791 L HA -0.200 4.108 4.340 -0.054 0.000 0.207 791 L C 2.650 179.647 176.870 0.212 0.000 1.078 791 L CA 1.352 56.286 54.840 0.157 0.000 0.749 791 L CB -0.585 41.593 42.059 0.198 0.000 0.901 791 L HN 0.260 nan 8.230 nan 0.000 0.433 792 H N 0.167 119.297 119.070 0.101 0.000 2.321 792 H HA -0.254 4.268 4.556 -0.056 0.000 0.300 792 H C 2.286 177.672 175.328 0.096 0.000 1.087 792 H CA 2.198 58.294 56.048 0.081 0.000 1.319 792 H CB -0.075 29.715 29.762 0.047 0.000 1.379 792 H HN 0.140 nan 8.280 nan 0.000 0.501 793 M N -0.470 119.146 119.600 0.027 0.000 2.106 793 M HA -0.235 4.213 4.480 -0.054 0.000 0.259 793 M C 2.011 178.322 176.300 0.018 0.000 1.068 793 M CA 2.131 57.418 55.300 -0.022 0.000 1.100 793 M CB -0.113 32.512 32.600 0.042 0.000 1.351 793 M HN 0.449 nan 8.290 nan 0.000 0.404 794 M N -0.272 119.388 119.600 0.100 0.000 2.159 794 M HA -0.240 4.208 4.480 -0.054 0.000 0.263 794 M C 2.205 178.804 176.300 0.498 0.000 1.063 794 M CA 1.750 57.186 55.300 0.227 0.000 1.110 794 M CB -0.381 32.241 32.600 0.037 0.000 1.374 794 M HN 0.280 nan 8.290 nan 0.000 0.411 795 K N 0.173 120.797 120.400 0.373 0.000 2.031 795 K HA -0.146 4.142 4.320 -0.054 0.000 0.205 795 K C 1.871 178.613 176.600 0.236 0.000 1.049 795 K CA 1.061 57.500 56.287 0.254 0.000 0.939 795 K CB 0.097 32.488 32.500 -0.182 0.000 0.717 795 K HN 0.131 nan 8.250 nan 0.000 0.438 796 E N 1.154 121.350 120.200 -0.007 0.000 2.086 796 E HA -0.292 4.026 4.350 -0.054 0.000 0.205 796 E C 1.893 178.554 176.600 0.102 0.000 1.027 796 E CA 1.506 57.901 56.400 -0.008 0.000 0.830 796 E CB -0.196 29.425 29.700 -0.131 0.000 0.751 796 E HN 0.338 nan 8.360 nan 0.000 0.456 797 K N -0.436 120.001 120.400 0.063 0.000 2.063 797 K HA -0.181 4.107 4.320 -0.054 0.000 0.208 797 K C 1.826 178.336 176.600 -0.151 0.000 1.048 797 K CA 1.706 57.926 56.287 -0.112 0.000 0.928 797 K CB -0.207 32.140 32.500 -0.254 0.000 0.713 797 K HN 0.133 nan 8.250 nan 0.000 0.442 798 W N -0.529 120.963 121.300 0.319 0.000 3.211 798 W HA 0.188 4.817 4.660 -0.052 0.000 0.292 798 W C 0.734 177.392 176.519 0.232 0.000 1.268 798 W CA -0.876 56.621 57.345 0.254 0.000 1.702 798 W CB 0.308 29.902 29.460 0.222 0.000 1.092 798 W HN 0.058 nan 8.180 nan 0.000 0.643 799 W N 0.000 121.470 121.300 0.284 0.000 2.388 799 W HA 0.000 4.622 4.660 -0.064 0.000 0.303 799 W CA 0.000 57.513 57.345 0.281 0.000 1.226 799 W CB 0.000 29.583 29.460 0.205 0.000 1.126 799 W HN 0.000 nan 8.180 nan 0.000 0.535