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 2b5n_1_C DATA FIRST_RESID 387 DATA SEQUENCE GSHMRNGIGI HEHASIDLPG IKGLWPLRSD PNRETYDTLV LSFVGQTRVL DATA SEQUENCE MLNGEEVEET ELMGFVDDQQ TFFCGNVAHQ QLIQITSASV RLVSQEPKAL DATA SEQUENCE VSEWKEPQAK NISVASCNSS QVVVAVGRAL YYLQIHPQEL RQISHTEMEH DATA SEQUENCE EVACLDITPL GDSNGLSPLC AIGLWTDISA RILKLPSFEL LHKEMLGGEI DATA SEQUENCE IPRSILMTTF ESSHYLLCAL GDGALFYFGL NIETGLLSDR KKVTLGTQPT DATA SEQUENCE VLRTFRSLST TNVFACSDRP TVIYSSNHKL VFSNVNLKEV NYMCPLNSDG DATA SEQUENCE YPDSLALANN STLTIGTIDE 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 387 G HA2 0.000 nan 3.960 nan 0.000 0.244 387 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 387 G C 0.000 174.888 174.900 -0.020 0.000 0.946 387 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 388 S N -1.200 114.490 115.700 -0.018 0.000 2.745 388 S HA 0.707 5.177 4.470 -0.000 0.000 0.306 388 S C -0.595 173.989 174.600 -0.027 0.000 1.137 388 S CA -0.558 57.583 58.200 -0.098 0.000 0.900 388 S CB 1.183 64.259 63.200 -0.206 0.000 1.176 388 S HN 0.906 nan 8.310 nan 0.000 0.520 389 H N -0.209 118.859 119.070 -0.004 0.000 2.750 389 H HA -0.119 4.436 4.556 -0.000 0.000 0.327 389 H C -0.897 174.429 175.328 -0.003 0.000 1.199 389 H CA 0.665 56.711 56.048 -0.003 0.000 1.149 389 H CB -1.567 28.194 29.762 -0.003 0.000 1.543 389 H HN 0.433 nan 8.280 nan 0.000 0.427 390 M N 1.188 120.821 119.600 0.055 0.000 2.188 390 M HA 0.368 4.848 4.480 -0.000 0.000 0.357 390 M C 0.640 176.961 176.300 0.036 0.000 1.204 390 M CA 0.266 55.589 55.300 0.039 0.000 1.095 390 M CB 1.561 34.169 32.600 0.013 0.000 1.604 390 M HN 0.107 nan 8.290 nan 0.000 0.464 391 R N 2.036 122.556 120.500 0.033 0.000 2.502 391 R HA 0.440 4.780 4.340 -0.000 0.000 0.300 391 R C -0.831 175.479 176.300 0.016 0.000 0.984 391 R CA -0.566 55.548 56.100 0.024 0.000 0.882 391 R CB 1.869 32.184 30.300 0.026 0.000 1.180 391 R HN 0.787 nan 8.270 nan 0.000 0.444 392 N N 0.659 119.366 118.700 0.011 0.000 3.254 392 N HA 0.570 5.310 4.740 -0.000 0.000 0.344 392 N C -0.578 174.935 175.510 0.004 0.000 1.417 392 N CA -0.158 52.899 53.050 0.010 0.000 0.646 392 N CB 1.397 39.892 38.487 0.014 0.000 1.493 392 N HN 0.561 nan 8.380 nan 0.000 0.547 393 G N 1.080 109.883 108.800 0.006 0.000 2.767 393 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.686 393 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.686 393 G C -0.380 174.512 174.900 -0.015 0.000 1.213 393 G CA -0.113 44.984 45.100 -0.004 0.000 0.803 393 G HN 0.620 nan 8.290 nan 0.000 0.603 394 I N 0.555 121.110 120.570 -0.025 0.000 2.519 394 I HA 0.771 4.941 4.170 -0.000 0.000 0.287 394 I C 0.790 176.869 176.117 -0.063 0.000 1.047 394 I CA 0.073 61.350 61.300 -0.039 0.000 1.381 394 I CB 0.734 38.711 38.000 -0.038 0.000 1.417 394 I HN 1.130 nan 8.210 nan 0.000 0.540 395 G N 5.625 114.366 108.800 -0.098 0.000 2.437 395 G HA2 0.610 4.569 3.960 -0.000 0.000 0.319 395 G HA3 0.610 4.569 3.960 -0.000 0.000 0.319 395 G C -0.890 173.845 174.900 -0.275 0.000 1.158 395 G CA -0.590 44.406 45.100 -0.173 0.000 0.899 395 G HN 0.555 nan 8.290 nan 0.000 0.502 396 I N 0.757 121.171 120.570 -0.261 0.000 2.377 396 I HA 0.265 4.435 4.170 -0.000 0.000 0.293 396 I C -0.397 175.538 176.117 -0.303 0.000 0.987 396 I CA -0.825 60.338 61.300 -0.229 0.000 1.185 396 I CB 1.687 39.630 38.000 -0.095 0.000 1.341 396 I HN 0.373 nan 8.210 nan 0.000 0.455 397 H N 5.913 125.010 119.070 0.045 0.000 2.685 397 H HA 0.275 4.830 4.556 -0.000 0.000 0.286 397 H C -0.388 175.013 175.328 0.123 0.000 1.102 397 H CA -0.407 55.683 56.048 0.069 0.000 1.254 397 H CB 0.418 30.231 29.762 0.084 0.000 1.397 397 H HN 0.525 nan 8.280 nan 0.000 0.473 398 E N 2.153 122.439 120.200 0.142 0.000 2.351 398 E HA -0.013 4.337 4.350 -0.000 0.000 0.266 398 E C 0.708 177.398 176.600 0.151 0.000 1.031 398 E CA 0.058 56.526 56.400 0.113 0.000 0.911 398 E CB 0.731 30.456 29.700 0.041 0.000 0.986 398 E HN 0.657 nan 8.360 nan 0.000 0.446 399 H N 1.639 120.710 119.070 0.001 0.000 2.520 399 H HA 0.244 4.800 4.556 -0.000 0.000 0.279 399 H C 0.091 175.445 175.328 0.042 0.000 0.990 399 H CA 0.402 56.484 56.048 0.056 0.000 1.288 399 H CB 0.799 30.623 29.762 0.102 0.000 1.446 399 H HN 0.489 nan 8.280 nan 0.000 0.538 400 A N 0.413 123.268 122.820 0.059 0.000 2.594 400 A HA 0.409 4.729 4.320 -0.000 0.000 0.296 400 A C -1.162 176.400 177.584 -0.037 0.000 1.056 400 A CA -0.450 51.595 52.037 0.013 0.000 0.693 400 A CB 1.682 20.683 19.000 0.003 0.000 1.278 400 A HN 0.070 nan 8.150 nan 0.000 0.408 401 S N 0.391 116.085 115.700 -0.010 0.000 2.526 401 S HA 0.837 5.307 4.470 -0.000 0.000 0.293 401 S C -1.355 173.243 174.600 -0.003 0.000 1.092 401 S CA -0.390 57.800 58.200 -0.016 0.000 0.980 401 S CB 0.624 63.821 63.200 -0.005 0.000 1.048 401 S HN 0.792 nan 8.310 nan 0.000 0.483 402 I N 3.277 123.844 120.570 -0.005 0.000 2.569 402 I HA 0.341 4.511 4.170 -0.000 0.000 0.290 402 I C -0.982 175.147 176.117 0.021 0.000 1.088 402 I CA -0.406 60.902 61.300 0.013 0.000 1.047 402 I CB 2.182 40.193 38.000 0.018 0.000 1.237 402 I HN 0.547 nan 8.210 nan 0.000 0.421 403 D N 7.420 127.837 120.400 0.029 0.000 2.352 403 D HA 0.339 4.979 4.640 -0.000 0.000 0.245 403 D C -0.448 175.886 176.300 0.055 0.000 1.224 403 D CA 0.381 54.402 54.000 0.035 0.000 0.879 403 D CB 1.104 41.923 40.800 0.030 0.000 1.057 403 D HN 0.344 nan 8.370 nan 0.000 0.491 404 L N 4.800 126.066 121.223 0.072 0.000 2.514 404 L HA 0.250 4.590 4.340 -0.000 0.000 0.257 404 L C -2.575 174.386 176.870 0.153 0.000 1.101 404 L CA -1.596 53.323 54.840 0.131 0.000 0.911 404 L CB 2.369 44.517 42.059 0.149 0.000 1.162 404 L HN 0.007 nan 8.230 nan 0.000 0.477 405 P HA 0.207 nan 4.420 nan 0.000 0.272 405 P C 0.705 178.139 177.300 0.223 0.000 1.230 405 P CA 0.372 63.557 63.100 0.142 0.000 0.788 405 P CB 0.767 32.530 31.700 0.106 0.000 0.949 406 G N 0.870 109.763 108.800 0.155 0.000 2.203 406 G HA2 -0.280 3.679 3.960 -0.000 0.000 0.263 406 G HA3 -0.280 3.679 3.960 -0.000 0.000 0.263 406 G C 0.174 175.092 174.900 0.030 0.000 1.012 406 G CA -0.249 44.949 45.100 0.164 0.000 0.749 406 G HN 0.456 nan 8.290 nan 0.000 0.512 407 I N -0.118 120.365 120.570 -0.144 0.000 2.618 407 I HA 0.123 4.293 4.170 -0.000 0.000 0.284 407 I C 1.226 177.104 176.117 -0.399 0.000 1.146 407 I CA 0.181 61.177 61.300 -0.507 0.000 1.425 407 I CB 0.774 38.546 38.000 -0.380 0.000 1.383 407 I HN -0.098 nan 8.210 nan 0.000 0.562 408 K N 4.420 124.474 120.400 -0.576 0.000 2.374 408 K HA 0.396 4.716 4.320 -0.000 0.000 0.202 408 K C 0.182 176.019 176.600 -1.272 0.000 1.040 408 K CA -0.064 55.805 56.287 -0.697 0.000 1.085 408 K CB 1.200 33.566 32.500 -0.223 0.000 0.873 408 K HN 0.879 nan 8.250 nan 0.000 0.539 409 G N 1.155 109.316 108.800 -1.066 0.000 2.384 409 G HA2 0.387 4.346 3.960 -0.000 0.000 0.300 409 G HA3 0.387 4.346 3.960 -0.000 0.000 0.300 409 G C -2.191 172.091 174.900 -1.030 0.000 1.582 409 G CA -0.993 43.424 45.100 -1.138 0.000 0.875 409 G HN -0.003 nan 8.290 nan 0.000 0.628 410 L N -1.881 118.503 121.223 -1.398 0.000 2.445 410 L HA 0.931 5.270 4.340 -0.000 0.000 0.262 410 L C -1.041 175.278 176.870 -0.918 0.000 0.974 410 L CA -1.676 52.712 54.840 -0.753 0.000 0.822 410 L CB 1.773 43.586 42.059 -0.409 0.000 1.339 410 L HN 0.675 nan 8.230 nan 0.000 0.409 411 W N 1.851 123.114 121.300 -0.062 0.000 2.968 411 W HA 0.407 5.067 4.660 -0.000 0.000 0.337 411 W C -2.626 173.876 176.519 -0.028 0.000 1.060 411 W CA -1.161 56.146 57.345 -0.063 0.000 1.240 411 W CB 2.640 32.017 29.460 -0.139 0.000 1.370 411 W HN 0.327 nan 8.180 nan 0.000 0.459 412 P HA 0.322 nan 4.420 nan 0.000 0.275 412 P C -0.982 176.510 177.300 0.320 0.000 1.228 412 P CA -0.078 63.093 63.100 0.117 0.000 0.786 412 P CB 2.239 33.835 31.700 -0.173 0.000 0.927 413 L N 2.219 123.684 121.223 0.402 0.000 2.472 413 L HA 0.471 4.810 4.340 -0.000 0.000 0.260 413 L C -0.246 176.725 176.870 0.168 0.000 0.963 413 L CA -0.775 54.256 54.840 0.318 0.000 0.829 413 L CB 2.345 44.504 42.059 0.165 0.000 1.348 413 L HN 0.290 nan 8.230 nan 0.000 0.408 414 R N 1.723 122.197 120.500 -0.043 0.000 2.369 414 R HA 0.254 4.594 4.340 -0.000 0.000 0.310 414 R C 0.726 176.968 176.300 -0.097 0.000 1.141 414 R CA 0.110 56.092 56.100 -0.197 0.000 1.116 414 R CB 0.918 30.957 30.300 -0.433 0.000 1.135 414 R HN 0.816 nan 8.270 nan 0.000 0.529 415 S N 2.633 118.293 115.700 -0.067 0.000 2.493 415 S HA -0.169 4.301 4.470 -0.000 0.000 0.243 415 S C 0.112 174.673 174.600 -0.065 0.000 0.991 415 S CA 1.248 59.405 58.200 -0.072 0.000 0.957 415 S CB -0.265 62.895 63.200 -0.068 0.000 0.756 415 S HN 0.863 nan 8.310 nan 0.000 0.521 416 D N 0.279 120.638 120.400 -0.068 0.000 3.357 416 D HA -0.085 4.554 4.640 -0.000 0.000 0.238 416 D C -1.876 174.399 176.300 -0.043 0.000 1.126 416 D CA 0.383 54.347 54.000 -0.060 0.000 0.984 416 D CB -0.422 40.345 40.800 -0.054 0.000 0.925 416 D HN 0.271 nan 8.370 nan 0.000 0.414 417 P HA 0.149 nan 4.420 nan 0.000 0.207 417 P C 0.499 177.781 177.300 -0.030 0.000 1.208 417 P CA 0.683 63.766 63.100 -0.029 0.000 0.908 417 P CB 0.277 31.962 31.700 -0.026 0.000 0.744 418 N N -2.376 116.305 118.700 -0.031 0.000 2.193 418 N HA 0.082 4.821 4.740 -0.000 0.000 0.236 418 N C -0.425 175.063 175.510 -0.037 0.000 1.347 418 N CA -0.166 52.865 53.050 -0.031 0.000 0.812 418 N CB 0.799 39.273 38.487 -0.021 0.000 1.297 418 N HN 0.039 nan 8.380 nan 0.000 0.499 419 R N 1.151 121.625 120.500 -0.044 0.000 2.643 419 R HA 0.115 4.455 4.340 -0.000 0.000 0.270 419 R C 0.584 176.838 176.300 -0.076 0.000 1.061 419 R CA -0.020 56.053 56.100 -0.046 0.000 1.107 419 R CB 0.414 30.689 30.300 -0.041 0.000 0.999 419 R HN 0.132 nan 8.270 nan 0.000 0.460 420 E N 1.034 121.196 120.200 -0.063 0.000 2.452 420 E HA -0.031 4.319 4.350 -0.000 0.000 0.197 420 E C 0.134 176.669 176.600 -0.109 0.000 1.022 420 E CA 0.259 56.608 56.400 -0.086 0.000 0.890 420 E CB 0.105 29.788 29.700 -0.027 0.000 0.918 420 E HN 0.775 nan 8.360 nan 0.000 0.496 421 T N -0.343 114.181 114.554 -0.049 0.000 2.870 421 T HA 0.193 4.543 4.350 -0.000 0.000 0.300 421 T C -0.093 174.591 174.700 -0.026 0.000 0.989 421 T CA -0.555 61.562 62.100 0.028 0.000 1.139 421 T CB 0.098 68.990 68.868 0.040 0.000 0.920 421 T HN -0.042 nan 8.240 nan 0.000 0.537 422 Y N 2.686 123.006 120.300 0.033 0.000 2.425 422 Y HA 0.229 4.779 4.550 -0.000 0.000 0.331 422 Y C 1.315 177.236 175.900 0.035 0.000 1.157 422 Y CA -0.327 57.796 58.100 0.038 0.000 1.372 422 Y CB 0.769 39.259 38.460 0.049 0.000 1.253 422 Y HN 0.871 nan 8.280 nan 0.000 0.536 423 D N -1.470 118.998 120.400 0.112 0.000 2.469 423 D HA 0.120 4.760 4.640 -0.000 0.000 0.213 423 D C -0.265 176.083 176.300 0.081 0.000 1.135 423 D CA -0.005 54.040 54.000 0.076 0.000 0.834 423 D CB 0.370 41.182 40.800 0.020 0.000 1.009 423 D HN 0.314 nan 8.370 nan 0.000 0.507 424 T N 0.851 115.473 114.554 0.113 0.000 2.912 424 T HA 0.396 4.745 4.350 -0.000 0.000 0.299 424 T C -1.558 173.218 174.700 0.127 0.000 1.052 424 T CA -0.739 61.417 62.100 0.094 0.000 0.996 424 T CB 2.230 71.126 68.868 0.046 0.000 1.070 424 T HN 0.003 nan 8.240 nan 0.000 0.465 425 L N 4.208 125.496 121.223 0.109 0.000 2.319 425 L HA 0.664 5.004 4.340 -0.000 0.000 0.281 425 L C -1.141 175.808 176.870 0.133 0.000 1.005 425 L CA -0.664 54.241 54.840 0.108 0.000 0.828 425 L CB 1.274 43.374 42.059 0.069 0.000 1.227 425 L HN 0.449 nan 8.230 nan 0.000 0.415 426 V N 6.642 126.672 119.914 0.193 0.000 2.370 426 V HA 0.462 4.582 4.120 -0.000 0.000 0.279 426 V C 0.246 176.526 176.094 0.309 0.000 1.029 426 V CA -0.484 61.967 62.300 0.251 0.000 0.870 426 V CB 1.840 33.838 31.823 0.292 0.000 0.984 426 V HN 0.598 nan 8.190 nan 0.000 0.451 427 L N 4.349 125.714 121.223 0.236 0.000 2.342 427 L HA 0.694 5.033 4.340 -0.000 0.000 0.271 427 L C 0.245 177.199 176.870 0.140 0.000 1.008 427 L CA -0.298 54.611 54.840 0.116 0.000 0.818 427 L CB 2.354 44.405 42.059 -0.013 0.000 1.296 427 L HN 0.744 nan 8.230 nan 0.000 0.427 428 S N 1.192 116.886 115.700 -0.009 0.000 2.578 428 S HA 0.823 5.293 4.470 -0.000 0.000 0.301 428 S C -0.908 173.483 174.600 -0.347 0.000 1.091 428 S CA -0.449 57.775 58.200 0.040 0.000 1.032 428 S CB 1.421 64.760 63.200 0.232 0.000 1.064 428 S HN 0.328 nan 8.310 nan 0.000 0.508 429 F N -0.121 119.866 119.950 0.063 0.000 2.675 429 F HA 0.465 4.992 4.527 -0.000 0.000 0.324 429 F C -0.386 175.447 175.800 0.056 0.000 1.106 429 F CA -1.354 56.672 58.000 0.044 0.000 0.970 429 F CB 1.161 40.183 39.000 0.037 0.000 1.385 429 F HN 0.408 nan 8.300 nan 0.000 0.489 430 V N 2.137 122.210 119.914 0.266 0.000 2.486 430 V HA 0.229 4.349 4.120 -0.000 0.000 0.290 430 V C 1.027 177.211 176.094 0.149 0.000 0.991 430 V CA 0.921 63.325 62.300 0.174 0.000 1.142 430 V CB -0.550 31.357 31.823 0.140 0.000 0.926 430 V HN 1.092 nan 8.190 nan 0.000 0.472 431 G N 3.522 112.399 108.800 0.129 0.000 2.233 431 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.270 431 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.270 431 G C 0.156 175.104 174.900 0.080 0.000 1.011 431 G CA 0.613 45.765 45.100 0.086 0.000 0.762 431 G HN 0.699 nan 8.290 nan 0.000 0.511 432 Q N -1.353 118.528 119.800 0.135 0.000 2.553 432 Q HA 0.738 5.078 4.340 -0.000 0.000 0.293 432 Q C -0.849 175.284 176.000 0.222 0.000 1.038 432 Q CA -0.463 55.424 55.803 0.141 0.000 0.777 432 Q CB 2.220 31.025 28.738 0.112 0.000 1.487 432 Q HN 0.207 nan 8.270 nan 0.000 0.426 433 T N 1.219 115.892 114.554 0.197 0.000 3.105 433 T HA 0.528 4.878 4.350 -0.000 0.000 0.321 433 T C -0.952 173.884 174.700 0.227 0.000 1.135 433 T CA -0.798 61.444 62.100 0.237 0.000 1.053 433 T CB 1.443 70.379 68.868 0.114 0.000 1.133 433 T HN 0.203 nan 8.240 nan 0.000 0.463 434 R N 1.506 122.195 120.500 0.315 0.000 2.740 434 R HA 0.768 5.108 4.340 -0.000 0.000 0.282 434 R C -1.154 175.272 176.300 0.209 0.000 0.969 434 R CA -0.867 55.373 56.100 0.232 0.000 0.918 434 R CB 2.057 32.511 30.300 0.256 0.000 1.175 434 R HN 0.457 nan 8.270 nan 0.000 0.464 435 V N 3.886 123.884 119.914 0.141 0.000 2.378 435 V HA 0.428 4.547 4.120 -0.000 0.000 0.288 435 V C 0.106 176.250 176.094 0.083 0.000 1.016 435 V CA -0.759 61.607 62.300 0.110 0.000 0.840 435 V CB 1.635 33.491 31.823 0.055 0.000 0.994 435 V HN 0.456 nan 8.190 nan 0.000 0.431 436 L N 5.362 126.640 121.223 0.092 0.000 2.264 436 L HA 0.537 4.877 4.340 -0.000 0.000 0.289 436 L C 0.115 177.023 176.870 0.064 0.000 1.044 436 L CA -0.201 54.686 54.840 0.078 0.000 0.807 436 L CB 1.425 43.537 42.059 0.089 0.000 1.192 436 L HN 0.658 nan 8.230 nan 0.000 0.425 437 M N 3.989 123.618 119.600 0.048 0.000 2.162 437 M HA 0.188 4.668 4.480 -0.000 0.000 0.356 437 M C 0.273 176.606 176.300 0.055 0.000 1.303 437 M CA -0.037 55.286 55.300 0.037 0.000 1.116 437 M CB 0.739 33.350 32.600 0.019 0.000 1.632 437 M HN 0.677 nan 8.290 nan 0.000 0.469 438 L N 3.525 124.787 121.223 0.064 0.000 2.477 438 L HA -0.018 4.322 4.340 -0.000 0.000 0.220 438 L C 1.659 178.554 176.870 0.043 0.000 1.106 438 L CA 0.084 54.974 54.840 0.083 0.000 0.851 438 L CB -0.678 41.451 42.059 0.118 0.000 0.994 438 L HN 0.852 nan 8.230 nan 0.000 0.462 439 N N 0.861 119.576 118.700 0.024 0.000 2.106 439 N HA -0.222 4.517 4.740 -0.000 0.000 0.168 439 N C 0.917 176.422 175.510 -0.009 0.000 0.802 439 N CA 1.983 55.036 53.050 0.004 0.000 0.873 439 N CB -0.289 38.199 38.487 0.002 0.000 0.986 439 N HN 0.316 nan 8.380 nan 0.000 1.000 440 G N -1.227 107.571 108.800 -0.002 0.000 2.420 440 G HA2 0.222 4.182 3.960 -0.000 0.000 0.284 440 G HA3 0.222 4.182 3.960 -0.000 0.000 0.284 440 G C -0.360 174.530 174.900 -0.017 0.000 1.177 440 G CA -0.437 44.654 45.100 -0.013 0.000 0.841 440 G HN 0.309 nan 8.290 nan 0.000 0.527 441 E N 0.623 120.787 120.200 -0.060 0.000 2.441 441 E HA 0.097 4.447 4.350 -0.000 0.000 0.210 441 E C 0.476 177.097 176.600 0.035 0.000 1.306 441 E CA 0.093 56.434 56.400 -0.098 0.000 1.307 441 E CB 0.252 29.811 29.700 -0.234 0.000 1.297 441 E HN 0.635 nan 8.360 nan 0.000 0.440 442 E N -0.326 119.910 120.200 0.060 0.000 2.568 442 E HA 0.576 4.926 4.350 -0.000 0.000 0.242 442 E C -1.277 175.388 176.600 0.108 0.000 0.945 442 E CA -1.106 55.340 56.400 0.077 0.000 0.918 442 E CB 1.664 31.391 29.700 0.045 0.000 1.386 442 E HN -0.080 nan 8.360 nan 0.000 0.426 443 V N 0.182 120.157 119.914 0.102 0.000 2.697 443 V HA 0.550 4.670 4.120 -0.000 0.000 0.300 443 V C -1.791 174.348 176.094 0.075 0.000 1.115 443 V CA -0.322 62.045 62.300 0.111 0.000 0.912 443 V CB 1.500 33.403 31.823 0.133 0.000 1.024 443 V HN 0.710 nan 8.190 nan 0.000 0.431 444 E N 3.867 124.103 120.200 0.060 0.000 2.288 444 E HA 0.472 4.822 4.350 -0.000 0.000 0.268 444 E C -0.669 175.956 176.600 0.042 0.000 0.885 444 E CA -0.712 55.715 56.400 0.044 0.000 0.767 444 E CB 2.289 32.008 29.700 0.032 0.000 1.220 444 E HN 0.923 nan 8.360 nan 0.000 0.427 445 E N 1.263 121.485 120.200 0.037 0.000 2.404 445 E HA 0.148 4.497 4.350 -0.000 0.000 0.261 445 E C -0.840 175.773 176.600 0.023 0.000 1.074 445 E CA 0.376 56.797 56.400 0.035 0.000 0.917 445 E CB 1.128 30.844 29.700 0.027 0.000 0.965 445 E HN 0.458 nan 8.360 nan 0.000 0.433 446 T N 1.802 116.368 114.554 0.020 0.000 2.762 446 T HA 0.278 4.627 4.350 -0.000 0.000 0.301 446 T C -1.291 173.410 174.700 0.001 0.000 1.299 446 T CA -0.809 61.294 62.100 0.005 0.000 1.005 446 T CB 1.424 70.289 68.868 -0.005 0.000 1.377 446 T HN 0.404 nan 8.240 nan 0.000 0.504 447 E N 0.534 120.728 120.200 -0.011 0.000 2.314 447 E HA 0.534 4.883 4.350 -0.000 0.000 0.262 447 E C -0.265 176.313 176.600 -0.037 0.000 1.093 447 E CA -0.462 55.931 56.400 -0.011 0.000 0.908 447 E CB 0.704 30.398 29.700 -0.010 0.000 1.091 447 E HN 0.549 nan 8.360 nan 0.000 0.425 448 L N 0.790 122.000 121.223 -0.021 0.000 2.709 448 L HA 0.411 4.751 4.340 -0.000 0.000 0.236 448 L C -0.290 176.564 176.870 -0.026 0.000 1.266 448 L CA -1.050 53.751 54.840 -0.064 0.000 0.987 448 L CB 0.066 42.162 42.059 0.062 0.000 1.306 448 L HN 0.286 nan 8.230 nan 0.000 0.467 449 M N 0.486 120.052 119.600 -0.057 0.000 2.501 449 M HA 0.281 4.760 4.480 -0.000 0.000 0.363 449 M C 0.944 177.255 176.300 0.018 0.000 1.708 449 M CA 1.302 56.591 55.300 -0.018 0.000 1.078 449 M CB -1.222 31.357 32.600 -0.035 0.000 2.107 449 M HN 0.764 nan 8.290 nan 0.000 0.466 450 G N 2.463 111.316 108.800 0.089 0.000 2.345 450 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.218 450 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.218 450 G C -0.118 174.964 174.900 0.304 0.000 1.058 450 G CA -0.296 44.904 45.100 0.166 0.000 0.632 450 G HN 0.584 nan 8.290 nan 0.000 0.508 451 F N 1.283 121.221 119.950 -0.020 0.000 2.368 451 F HA 0.670 5.197 4.527 -0.000 0.000 0.308 451 F C 1.003 176.786 175.800 -0.028 0.000 1.198 451 F CA -1.036 56.945 58.000 -0.030 0.000 1.130 451 F CB 1.370 40.350 39.000 -0.032 0.000 1.300 451 F HN 0.551 nan 8.300 nan 0.000 0.537 452 V N -0.724 119.257 119.914 0.112 0.000 2.735 452 V HA 0.584 4.704 4.120 -0.000 0.000 0.310 452 V C -0.581 175.540 176.094 0.046 0.000 1.061 452 V CA -0.870 61.458 62.300 0.047 0.000 0.913 452 V CB 1.657 33.469 31.823 -0.018 0.000 1.005 452 V HN 0.749 nan 8.190 nan 0.000 0.428 453 D N 2.351 122.777 120.400 0.043 0.000 2.390 453 D HA 0.085 4.725 4.640 -0.000 0.000 0.279 453 D C 0.551 176.862 176.300 0.019 0.000 1.193 453 D CA 0.661 54.688 54.000 0.045 0.000 1.112 453 D CB -0.418 40.404 40.800 0.037 0.000 1.182 453 D HN 0.991 nan 8.370 nan 0.000 0.569 454 D N -0.905 119.505 120.400 0.016 0.000 2.781 454 D HA -0.287 4.353 4.640 -0.000 0.000 0.225 454 D C -0.589 175.708 176.300 -0.005 0.000 1.177 454 D CA 1.037 55.040 54.000 0.006 0.000 0.620 454 D CB -1.172 39.627 40.800 -0.002 0.000 1.038 454 D HN 0.432 nan 8.370 nan 0.000 0.415 455 Q N -0.659 119.137 119.800 -0.005 0.000 2.593 455 Q HA 0.200 4.540 4.340 -0.000 0.000 0.242 455 Q C -1.494 174.476 176.000 -0.051 0.000 0.944 455 Q CA -0.456 55.322 55.803 -0.041 0.000 1.041 455 Q CB 1.140 29.831 28.738 -0.078 0.000 1.588 455 Q HN 0.295 nan 8.270 nan 0.000 0.464 456 Q N 1.446 121.215 119.800 -0.052 0.000 2.289 456 Q HA 0.330 4.670 4.340 -0.000 0.000 0.273 456 Q C -0.707 175.169 176.000 -0.207 0.000 1.029 456 Q CA 0.486 56.270 55.803 -0.031 0.000 0.896 456 Q CB 0.746 29.534 28.738 0.082 0.000 1.182 456 Q HN 0.644 nan 8.270 nan 0.000 0.385 457 T N 4.501 118.973 114.554 -0.137 0.000 2.882 457 T HA 0.240 4.589 4.350 -0.000 0.000 0.287 457 T C 0.372 175.005 174.700 -0.112 0.000 0.992 457 T CA -0.265 61.654 62.100 -0.301 0.000 1.076 457 T CB 0.501 69.134 68.868 -0.392 0.000 0.961 457 T HN 0.543 nan 8.240 nan 0.000 0.490 458 F N 0.140 119.933 119.950 -0.262 0.000 2.514 458 F HA 0.382 4.909 4.527 -0.000 0.000 0.281 458 F C 0.446 176.146 175.800 -0.168 0.000 1.060 458 F CA -0.443 57.517 58.000 -0.066 0.000 1.397 458 F CB 0.558 39.592 39.000 0.058 0.000 1.129 458 F HN 0.419 nan 8.300 nan 0.000 0.620 459 F N 0.210 119.941 119.950 -0.364 0.000 2.599 459 F HA 0.606 5.132 4.527 -0.000 0.000 0.311 459 F C -1.199 174.121 175.800 -0.800 0.000 1.076 459 F CA -1.715 55.944 58.000 -0.568 0.000 0.937 459 F CB 1.890 40.824 39.000 -0.109 0.000 1.282 459 F HN -0.187 nan 8.300 nan 0.000 0.460 460 C N 3.653 121.575 119.300 -2.297 0.000 2.871 460 C HA 0.910 5.370 4.460 -0.000 0.000 0.378 460 C C -0.520 173.879 174.990 -0.985 0.000 1.052 460 C CA 0.504 58.745 59.018 -1.295 0.000 1.250 460 C CB 0.502 27.713 27.740 -0.883 0.000 1.689 460 C HN 1.439 nan 8.230 nan 0.000 0.506 461 G N 4.294 112.835 108.800 -0.432 0.000 2.342 461 G HA2 0.310 4.270 3.960 -0.000 0.000 0.297 461 G HA3 0.310 4.270 3.960 -0.000 0.000 0.297 461 G C -1.826 173.147 174.900 0.122 0.000 1.313 461 G CA -0.613 44.459 45.100 -0.046 0.000 0.830 461 G HN 0.798 nan 8.290 nan 0.000 0.506 462 N N 0.017 118.815 118.700 0.164 0.000 2.520 462 N HA 0.470 5.210 4.740 -0.000 0.000 0.273 462 N C 0.176 175.763 175.510 0.128 0.000 1.155 462 N CA 0.153 53.275 53.050 0.120 0.000 0.967 462 N CB 1.846 40.375 38.487 0.070 0.000 1.092 462 N HN 0.706 nan 8.380 nan 0.000 0.457 463 V N -1.493 118.475 119.914 0.090 0.000 3.074 463 V HA 0.707 4.827 4.120 -0.000 0.000 0.314 463 V C 1.225 177.312 176.094 -0.012 0.000 1.117 463 V CA -0.974 61.362 62.300 0.060 0.000 1.014 463 V CB 0.957 32.825 31.823 0.075 0.000 1.057 463 V HN 0.738 nan 8.190 nan 0.000 0.438 464 A N 0.930 123.694 122.820 -0.092 0.000 2.705 464 A HA -0.281 4.039 4.320 -0.000 0.000 0.261 464 A C 1.161 178.587 177.584 -0.263 0.000 1.212 464 A CA 2.310 54.182 52.037 -0.273 0.000 1.092 464 A CB -1.961 16.732 19.000 -0.512 0.000 0.505 464 A HN 1.199 nan 8.150 nan 0.000 0.426 465 H N 1.240 120.308 119.070 -0.005 0.000 4.623 465 H HA 0.146 4.702 4.556 -0.000 0.000 0.175 465 H C 0.186 175.521 175.328 0.011 0.000 1.307 465 H CA 0.996 57.045 56.048 0.002 0.000 1.403 465 H CB -1.383 28.380 29.762 0.002 0.000 1.652 465 H HN 0.614 nan 8.280 nan 0.000 0.855 466 Q N -0.194 119.641 119.800 0.058 0.000 2.453 466 Q HA -0.241 4.099 4.340 -0.000 0.000 0.294 466 Q C -0.310 175.723 176.000 0.055 0.000 1.295 466 Q CA 0.657 56.486 55.803 0.044 0.000 0.853 466 Q CB -0.910 27.855 28.738 0.045 0.000 1.193 466 Q HN 0.715 nan 8.270 nan 0.000 0.461 467 Q N -0.483 119.355 119.800 0.062 0.000 2.633 467 Q HA 0.851 5.191 4.340 -0.000 0.000 0.292 467 Q C -0.576 175.478 176.000 0.090 0.000 1.089 467 Q CA -1.010 54.841 55.803 0.079 0.000 0.811 467 Q CB 1.617 30.414 28.738 0.098 0.000 1.472 467 Q HN 0.206 nan 8.270 nan 0.000 0.464 468 L N 0.923 122.224 121.223 0.130 0.000 2.393 468 L HA 0.637 4.976 4.340 -0.000 0.000 0.260 468 L C -1.239 175.739 176.870 0.179 0.000 1.002 468 L CA -1.063 53.890 54.840 0.188 0.000 0.818 468 L CB 1.756 43.980 42.059 0.276 0.000 1.369 468 L HN 0.508 nan 8.230 nan 0.000 0.412 469 I N -0.055 120.585 120.570 0.117 0.000 2.785 469 I HA 0.617 4.787 4.170 -0.000 0.000 0.302 469 I C -0.634 175.304 176.117 -0.299 0.000 1.069 469 I CA -0.688 60.598 61.300 -0.024 0.000 1.045 469 I CB 1.721 39.759 38.000 0.064 0.000 1.236 469 I HN 0.546 nan 8.210 nan 0.000 0.429 470 Q N 3.918 123.438 119.800 -0.467 0.000 2.269 470 Q HA 0.630 4.970 4.340 -0.000 0.000 0.263 470 Q C -1.983 173.780 176.000 -0.395 0.000 0.983 470 Q CA -0.393 54.981 55.803 -0.714 0.000 0.777 470 Q CB 2.195 30.164 28.738 -1.282 0.000 1.273 470 Q HN 0.789 nan 8.270 nan 0.000 0.440 471 I N 3.512 123.898 120.570 -0.306 0.000 2.378 471 I HA 0.403 4.573 4.170 -0.000 0.000 0.291 471 I C 0.382 176.312 176.117 -0.311 0.000 0.992 471 I CA -0.466 60.731 61.300 -0.171 0.000 1.154 471 I CB 1.849 39.867 38.000 0.030 0.000 1.315 471 I HN 0.648 nan 8.210 nan 0.000 0.448 472 T N 0.227 114.561 114.554 -0.366 0.000 2.807 472 T HA 0.257 4.607 4.350 -0.000 0.000 0.277 472 T C 1.088 175.345 174.700 -0.738 0.000 1.006 472 T CA -0.150 61.588 62.100 -0.603 0.000 1.006 472 T CB 1.481 70.123 68.868 -0.377 0.000 1.274 472 T HN 0.544 nan 8.240 nan 0.000 0.569 473 S N -0.063 115.154 115.700 -0.805 0.000 2.442 473 S HA -0.002 4.467 4.470 -0.000 0.000 0.236 473 S C 2.103 176.600 174.600 -0.171 0.000 1.007 473 S CA 0.674 58.605 58.200 -0.448 0.000 0.965 473 S CB -0.964 62.122 63.200 -0.191 0.000 0.773 473 S HN 1.011 nan 8.310 nan 0.000 0.504 474 A N 1.400 124.113 122.820 -0.178 0.000 1.901 474 A HA 0.508 4.827 4.320 -0.000 0.000 0.210 474 A C 1.331 178.866 177.584 -0.080 0.000 1.208 474 A CA 0.802 52.775 52.037 -0.106 0.000 0.644 474 A CB -0.113 18.826 19.000 -0.103 0.000 0.863 474 A HN 0.868 nan 8.150 nan 0.000 0.454 475 S N -3.065 112.589 115.700 -0.077 0.000 2.683 475 S HA 0.522 4.991 4.470 -0.000 0.000 0.269 475 S C -1.352 173.264 174.600 0.026 0.000 1.165 475 S CA -0.423 57.783 58.200 0.009 0.000 0.840 475 S CB 0.922 64.101 63.200 -0.034 0.000 1.169 475 S HN 0.492 nan 8.310 nan 0.000 0.490 476 V N 1.711 121.702 119.914 0.130 0.000 2.417 476 V HA 0.636 4.756 4.120 -0.000 0.000 0.291 476 V C -0.498 175.624 176.094 0.046 0.000 1.024 476 V CA -0.616 61.732 62.300 0.081 0.000 0.861 476 V CB 1.174 33.080 31.823 0.139 0.000 0.985 476 V HN 0.855 nan 8.190 nan 0.000 0.436 477 R N 5.177 125.655 120.500 -0.037 0.000 2.513 477 R HA 0.654 4.994 4.340 -0.000 0.000 0.301 477 R C -1.276 175.017 176.300 -0.012 0.000 0.968 477 R CA -0.752 55.332 56.100 -0.027 0.000 0.872 477 R CB 1.952 32.214 30.300 -0.064 0.000 1.177 477 R HN 0.516 nan 8.270 nan 0.000 0.444 478 L N 3.402 124.649 121.223 0.040 0.000 2.276 478 L HA 0.408 4.748 4.340 -0.000 0.000 0.286 478 L C -0.649 176.275 176.870 0.092 0.000 1.061 478 L CA -0.898 53.983 54.840 0.068 0.000 0.807 478 L CB 1.680 43.785 42.059 0.075 0.000 1.177 478 L HN 0.425 nan 8.230 nan 0.000 0.429 479 V N 3.112 123.107 119.914 0.135 0.000 2.448 479 V HA 0.195 4.315 4.120 -0.000 0.000 0.295 479 V C 0.241 176.400 176.094 0.108 0.000 1.025 479 V CA -0.536 61.855 62.300 0.151 0.000 0.859 479 V CB 1.927 33.916 31.823 0.276 0.000 0.988 479 V HN 0.796 nan 8.190 nan 0.000 0.431 480 S N 3.023 118.768 115.700 0.074 0.000 2.516 480 S HA 0.065 4.534 4.470 -0.000 0.000 0.282 480 S C 0.946 175.567 174.600 0.036 0.000 1.286 480 S CA 0.082 58.314 58.200 0.053 0.000 1.066 480 S CB 0.814 64.037 63.200 0.038 0.000 0.884 480 S HN 0.842 nan 8.310 nan 0.000 0.491 481 Q N 2.934 122.752 119.800 0.030 0.000 2.187 481 Q HA -0.060 4.280 4.340 -0.000 0.000 0.199 481 Q C 1.154 177.152 176.000 -0.005 0.000 0.957 481 Q CA 0.910 56.716 55.803 0.006 0.000 0.857 481 Q CB 0.086 28.828 28.738 0.006 0.000 0.929 481 Q HN 0.733 nan 8.270 nan 0.000 0.453 482 E N 0.602 120.805 120.200 0.005 0.000 3.744 482 E HA -0.020 4.330 4.350 -0.000 0.000 0.519 482 E C -1.796 174.803 176.600 -0.003 0.000 0.605 482 E CA -0.160 56.240 56.400 0.001 0.000 3.302 482 E CB -1.631 28.073 29.700 0.007 0.000 1.647 482 E HN 0.130 nan 8.360 nan 0.000 0.425 483 P HA 0.042 nan 4.420 nan 0.000 0.264 483 P C -0.735 176.566 177.300 0.000 0.000 1.229 483 P CA 0.204 63.303 63.100 -0.002 0.000 0.780 483 P CB 0.059 31.760 31.700 0.002 0.000 0.808 484 K N 3.192 123.586 120.400 -0.010 0.000 2.320 484 K HA 0.306 4.626 4.320 -0.000 0.000 0.273 484 K C 0.132 176.735 176.600 0.006 0.000 1.146 484 K CA 0.657 56.937 56.287 -0.013 0.000 1.144 484 K CB -0.668 31.808 32.500 -0.041 0.000 0.878 484 K HN 0.457 nan 8.250 nan 0.000 0.458 485 A N 3.153 125.988 122.820 0.024 0.000 2.572 485 A HA 0.529 4.848 4.320 -0.000 0.000 0.295 485 A C -1.685 175.930 177.584 0.052 0.000 1.072 485 A CA -0.954 51.103 52.037 0.033 0.000 0.691 485 A CB 0.937 19.950 19.000 0.023 0.000 1.291 485 A HN 0.510 nan 8.150 nan 0.000 0.404 486 L N 2.540 123.794 121.223 0.052 0.000 2.361 486 L HA 0.463 4.803 4.340 -0.000 0.000 0.278 486 L C 0.891 177.787 176.870 0.043 0.000 1.113 486 L CA 0.681 55.555 54.840 0.056 0.000 0.849 486 L CB 1.190 43.275 42.059 0.043 0.000 1.155 486 L HN 1.061 nan 8.230 nan 0.000 0.452 487 V N 1.145 121.089 119.914 0.050 0.000 3.605 487 V HA 0.519 4.639 4.120 -0.000 0.000 0.284 487 V C 0.466 176.586 176.094 0.043 0.000 1.386 487 V CA 0.593 62.919 62.300 0.043 0.000 1.053 487 V CB -0.060 31.791 31.823 0.048 0.000 0.857 487 V HN 0.784 nan 8.190 nan 0.000 0.436 488 S N -0.380 115.348 115.700 0.047 0.000 2.580 488 S HA 0.502 4.972 4.470 -0.000 0.000 0.281 488 S C -1.663 172.970 174.600 0.055 0.000 1.129 488 S CA -0.435 57.796 58.200 0.052 0.000 0.862 488 S CB 1.881 65.121 63.200 0.066 0.000 1.090 488 S HN 0.689 nan 8.310 nan 0.000 0.451 489 E N 1.833 122.068 120.200 0.059 0.000 2.321 489 E HA 0.473 4.823 4.350 -0.000 0.000 0.278 489 E C -1.972 174.691 176.600 0.106 0.000 0.902 489 E CA -0.584 55.853 56.400 0.063 0.000 0.758 489 E CB 1.291 30.996 29.700 0.008 0.000 1.213 489 E HN 0.573 nan 8.360 nan 0.000 0.426 490 W N 4.101 125.364 121.300 -0.063 0.000 2.689 490 W HA 0.570 5.230 4.660 -0.000 0.000 0.340 490 W C -1.237 175.221 176.519 -0.103 0.000 1.060 490 W CA -0.379 56.917 57.345 -0.082 0.000 1.218 490 W CB 1.320 30.733 29.460 -0.078 0.000 1.410 490 W HN 0.312 nan 8.180 nan 0.000 0.528 491 K N 3.151 122.824 120.400 -1.212 0.000 2.527 491 K HA 0.085 4.405 4.320 -0.000 0.000 0.260 491 K C -0.790 174.749 176.600 -1.769 0.000 0.937 491 K CA -1.049 54.570 56.287 -1.114 0.000 0.826 491 K CB 2.240 34.414 32.500 -0.544 0.000 1.359 491 K HN 0.444 nan 8.250 nan 0.000 0.434 492 E N 2.821 122.263 120.200 -1.264 0.000 2.442 492 E HA -0.014 4.335 4.350 -0.000 0.000 0.262 492 E C -1.852 174.408 176.600 -0.567 0.000 1.004 492 E CA -0.985 54.900 56.400 -0.858 0.000 0.928 492 E CB 0.816 30.345 29.700 -0.286 0.000 0.937 492 E HN 0.225 nan 8.360 nan 0.000 0.446 493 P HA -0.185 nan 4.420 nan 0.000 0.218 493 P C 0.508 177.707 177.300 -0.168 0.000 1.150 493 P CA 1.576 64.540 63.100 -0.226 0.000 0.841 493 P CB 0.205 31.853 31.700 -0.086 0.000 0.784 494 Q N -3.116 116.601 119.800 -0.138 0.000 2.194 494 Q HA 0.414 4.754 4.340 -0.000 0.000 0.214 494 Q C 0.709 176.644 176.000 -0.108 0.000 0.838 494 Q CA 0.343 56.088 55.803 -0.097 0.000 0.972 494 Q CB 0.527 29.237 28.738 -0.047 0.000 1.131 494 Q HN 0.084 nan 8.270 nan 0.000 0.498 495 A N 0.773 123.496 122.820 -0.163 0.000 3.250 495 A HA -0.209 4.111 4.320 -0.000 0.000 0.256 495 A C 0.041 177.568 177.584 -0.094 0.000 1.231 495 A CA 0.760 52.708 52.037 -0.148 0.000 1.193 495 A CB -1.631 17.302 19.000 -0.111 0.000 1.149 495 A HN 0.267 nan 8.150 nan 0.000 0.930 496 K N 1.239 121.598 120.400 -0.069 0.000 2.485 496 K HA 0.169 4.489 4.320 -0.000 0.000 0.277 496 K C 0.445 177.047 176.600 0.003 0.000 0.990 496 K CA -0.178 56.100 56.287 -0.015 0.000 0.994 496 K CB 0.182 32.693 32.500 0.019 0.000 0.906 496 K HN 0.559 nan 8.250 nan 0.000 0.488 497 N N 1.806 120.524 118.700 0.031 0.000 2.340 497 N HA -0.009 4.731 4.740 -0.000 0.000 0.236 497 N C 0.094 175.682 175.510 0.130 0.000 1.296 497 N CA 0.146 53.231 53.050 0.059 0.000 0.896 497 N CB 0.383 38.916 38.487 0.076 0.000 1.127 497 N HN 0.307 nan 8.380 nan 0.000 0.442 498 I N 1.158 121.831 120.570 0.172 0.000 2.395 498 I HA 0.032 4.202 4.170 -0.000 0.000 0.289 498 I C 1.385 177.752 176.117 0.418 0.000 1.023 498 I CA 0.250 61.724 61.300 0.290 0.000 1.350 498 I CB 0.734 38.905 38.000 0.284 0.000 1.409 498 I HN 0.446 nan 8.210 nan 0.000 0.507 499 S N 5.023 120.911 115.700 0.312 0.000 2.384 499 S HA 0.165 4.634 4.470 -0.000 0.000 0.217 499 S C 0.614 175.288 174.600 0.124 0.000 1.041 499 S CA 0.178 58.512 58.200 0.225 0.000 0.948 499 S CB 0.377 63.656 63.200 0.131 0.000 0.872 499 S HN 0.467 nan 8.310 nan 0.000 0.512 500 V N 0.947 120.940 119.914 0.132 0.000 2.823 500 V HA 0.867 4.987 4.120 -0.000 0.000 0.312 500 V C -0.657 175.524 176.094 0.145 0.000 1.072 500 V CA -0.893 61.436 62.300 0.048 0.000 0.937 500 V CB 1.479 33.339 31.823 0.061 0.000 1.013 500 V HN 0.433 nan 8.190 nan 0.000 0.430 501 A N 2.593 125.492 122.820 0.131 0.000 2.449 501 A HA 0.944 5.264 4.320 -0.000 0.000 0.302 501 A C -0.413 177.236 177.584 0.110 0.000 1.048 501 A CA -0.389 51.760 52.037 0.187 0.000 0.708 501 A CB 1.982 21.189 19.000 0.345 0.000 1.274 501 A HN 1.281 nan 8.150 nan 0.000 0.410 502 S N 0.090 115.813 115.700 0.038 0.000 2.575 502 S HA 0.698 5.168 4.470 -0.000 0.000 0.278 502 S C -0.854 173.634 174.600 -0.187 0.000 1.139 502 S CA -0.696 57.460 58.200 -0.074 0.000 0.954 502 S CB 0.967 64.153 63.200 -0.024 0.000 1.054 502 S HN 1.544 nan 8.310 nan 0.000 0.483 503 C N 3.244 122.243 119.300 -0.501 0.000 2.802 503 C HA 0.748 5.208 4.460 -0.000 0.000 0.307 503 C C 0.046 174.770 174.990 -0.445 0.000 1.222 503 C CA -0.348 58.361 59.018 -0.515 0.000 1.580 503 C CB 1.506 28.829 27.740 -0.695 0.000 2.119 503 C HN 1.089 nan 8.230 nan 0.000 0.479 504 N N 0.347 118.939 118.700 -0.181 0.000 3.040 504 N HA 0.335 5.074 4.740 -0.000 0.000 0.339 504 N C 0.927 176.436 175.510 -0.001 0.000 1.387 504 N CA 0.226 53.227 53.050 -0.081 0.000 0.745 504 N CB 1.536 40.004 38.487 -0.033 0.000 1.237 504 N HN 0.673 nan 8.380 nan 0.000 0.565 505 S N -1.327 114.381 115.700 0.013 0.000 2.483 505 S HA 0.063 4.532 4.470 -0.000 0.000 0.221 505 S C 1.130 175.722 174.600 -0.013 0.000 1.030 505 S CA 1.223 59.440 58.200 0.027 0.000 0.925 505 S CB -0.153 63.053 63.200 0.010 0.000 0.795 505 S HN 0.611 nan 8.310 nan 0.000 0.511 506 S N -0.743 114.940 115.700 -0.029 0.000 2.817 506 S HA 0.417 4.886 4.470 -0.000 0.000 0.262 506 S C -0.014 174.570 174.600 -0.028 0.000 1.051 506 S CA -0.663 57.501 58.200 -0.061 0.000 1.185 506 S CB 0.166 63.304 63.200 -0.102 0.000 1.152 506 S HN 0.435 nan 8.310 nan 0.000 0.653 507 Q N 0.758 120.564 119.800 0.010 0.000 2.377 507 Q HA 0.780 5.120 4.340 -0.000 0.000 0.271 507 Q C -1.644 174.384 176.000 0.046 0.000 1.077 507 Q CA -0.933 54.912 55.803 0.069 0.000 0.820 507 Q CB 2.787 31.620 28.738 0.159 0.000 1.347 507 Q HN 0.185 nan 8.270 nan 0.000 0.444 508 V N 1.766 121.728 119.914 0.080 0.000 2.623 508 V HA 0.408 4.528 4.120 -0.000 0.000 0.304 508 V C -1.020 175.145 176.094 0.118 0.000 1.054 508 V CA -0.729 61.593 62.300 0.038 0.000 0.882 508 V CB 2.103 33.910 31.823 -0.028 0.000 1.002 508 V HN 0.522 nan 8.190 nan 0.000 0.424 509 V N 5.550 125.526 119.914 0.103 0.000 2.407 509 V HA 0.597 4.717 4.120 -0.000 0.000 0.291 509 V C -0.366 175.799 176.094 0.118 0.000 1.018 509 V CA -0.468 61.933 62.300 0.169 0.000 0.842 509 V CB 1.905 33.833 31.823 0.175 0.000 0.996 509 V HN 0.599 nan 8.190 nan 0.000 0.426 510 V N 4.039 124.030 119.914 0.127 0.000 2.960 510 V HA 0.989 5.109 4.120 -0.000 0.000 0.315 510 V C -0.197 176.024 176.094 0.211 0.000 1.087 510 V CA -0.253 62.133 62.300 0.143 0.000 0.982 510 V CB 2.415 34.285 31.823 0.079 0.000 1.039 510 V HN 1.004 nan 8.190 nan 0.000 0.437 511 A N 2.967 125.919 122.820 0.219 0.000 2.449 511 A HA 0.810 5.130 4.320 -0.000 0.000 0.302 511 A C -1.049 176.678 177.584 0.239 0.000 1.048 511 A CA -0.283 51.879 52.037 0.209 0.000 0.708 511 A CB 2.006 21.070 19.000 0.107 0.000 1.274 511 A HN 1.682 nan 8.150 nan 0.000 0.410 512 V N 1.020 121.083 119.914 0.247 0.000 2.340 512 V HA 0.761 4.880 4.120 -0.000 0.000 0.277 512 V C 0.605 176.769 176.094 0.117 0.000 1.017 512 V CA 0.555 62.979 62.300 0.206 0.000 0.820 512 V CB -0.245 31.736 31.823 0.264 0.000 1.028 512 V HN 2.778 nan 8.190 nan 0.000 0.436 513 G N 5.232 114.065 108.800 0.055 0.000 2.609 513 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.288 513 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.288 513 G C 0.855 175.735 174.900 -0.034 0.000 1.211 513 G CA 0.823 45.910 45.100 -0.021 0.000 0.963 513 G HN 0.888 nan 8.290 nan 0.000 0.541 514 R N 1.246 121.724 120.500 -0.038 0.000 2.282 514 R HA 0.567 4.907 4.340 -0.000 0.000 0.195 514 R C 1.447 177.701 176.300 -0.077 0.000 0.909 514 R CA 0.953 57.018 56.100 -0.059 0.000 1.039 514 R CB 0.064 30.322 30.300 -0.070 0.000 1.015 514 R HN 0.866 nan 8.270 nan 0.000 0.513 515 A N 1.332 124.133 122.820 -0.031 0.000 2.363 515 A HA 0.408 4.728 4.320 -0.000 0.000 0.270 515 A C -0.932 176.578 177.584 -0.123 0.000 1.121 515 A CA -0.233 51.761 52.037 -0.071 0.000 0.800 515 A CB 0.551 19.596 19.000 0.074 0.000 1.052 515 A HN 0.121 nan 8.150 nan 0.000 0.493 516 L N 1.924 122.925 121.223 -0.369 0.000 2.346 516 L HA 0.632 4.972 4.340 -0.000 0.000 0.274 516 L C -1.250 175.326 176.870 -0.490 0.000 1.007 516 L CA -0.112 54.489 54.840 -0.398 0.000 0.818 516 L CB 1.542 43.138 42.059 -0.772 0.000 1.284 516 L HN 0.655 nan 8.230 nan 0.000 0.424 517 Y N 2.775 123.164 120.300 0.148 0.000 2.406 517 Y HA 0.403 4.953 4.550 -0.000 0.000 0.340 517 Y C -1.139 174.929 175.900 0.280 0.000 0.975 517 Y CA -0.623 57.603 58.100 0.209 0.000 1.056 517 Y CB 1.798 40.214 38.460 -0.075 0.000 1.210 517 Y HN 0.401 nan 8.280 nan 0.000 0.448 518 Y N 5.068 125.534 120.300 0.278 0.000 2.417 518 Y HA 0.619 5.169 4.550 -0.000 0.000 0.336 518 Y C -1.463 174.427 175.900 -0.017 0.000 0.961 518 Y CA -1.805 56.343 58.100 0.079 0.000 1.215 518 Y CB 0.240 38.633 38.460 -0.112 0.000 1.120 518 Y HN 0.551 nan 8.280 nan 0.000 0.499 519 L N 5.583 126.726 121.223 -0.133 0.000 2.331 519 L HA 0.558 4.898 4.340 -0.000 0.000 0.275 519 L C -0.409 176.272 176.870 -0.314 0.000 1.022 519 L CA -0.899 53.768 54.840 -0.289 0.000 0.812 519 L CB 2.033 43.912 42.059 -0.300 0.000 1.257 519 L HN 0.481 nan 8.230 nan 0.000 0.435 520 Q N 1.840 121.500 119.800 -0.234 0.000 2.353 520 Q HA 0.552 4.892 4.340 -0.000 0.000 0.268 520 Q C -1.091 174.946 176.000 0.061 0.000 1.045 520 Q CA -0.609 55.128 55.803 -0.110 0.000 0.811 520 Q CB 2.893 31.609 28.738 -0.037 0.000 1.305 520 Q HN 0.497 nan 8.270 nan 0.000 0.447 521 I N 3.707 124.267 120.570 -0.016 0.000 2.291 521 I HA 0.232 4.402 4.170 -0.000 0.000 0.292 521 I C -0.394 175.710 176.117 -0.021 0.000 1.064 521 I CA -0.187 61.131 61.300 0.029 0.000 1.269 521 I CB 0.113 38.118 38.000 0.008 0.000 1.418 521 I HN 0.577 nan 8.210 nan 0.000 0.485 522 H N 6.086 125.222 119.070 0.109 0.000 2.801 522 H HA 0.465 5.020 4.556 -0.000 0.000 0.332 522 H C -2.437 172.929 175.328 0.063 0.000 1.330 522 H CA -2.119 53.995 56.048 0.109 0.000 1.320 522 H CB 0.629 30.392 29.762 0.003 0.000 1.908 522 H HN 0.296 nan 8.280 nan 0.000 0.654 523 P HA 0.042 nan 4.420 nan 0.000 0.266 523 P C -0.636 176.679 177.300 0.026 0.000 1.215 523 P CA 0.390 63.459 63.100 -0.051 0.000 0.763 523 P CB 0.369 31.961 31.700 -0.181 0.000 0.806 524 Q N -0.290 119.541 119.800 0.052 0.000 2.439 524 Q HA -0.260 4.079 4.340 -0.000 0.000 0.247 524 Q C 0.031 176.062 176.000 0.052 0.000 0.899 524 Q CA 1.691 57.522 55.803 0.046 0.000 1.201 524 Q CB -1.884 26.868 28.738 0.024 0.000 1.608 524 Q HN 0.660 nan 8.270 nan 0.000 0.563 525 E N -0.174 120.072 120.200 0.078 0.000 2.335 525 E HA 0.435 4.785 4.350 -0.000 0.000 0.280 525 E C -1.430 175.233 176.600 0.104 0.000 0.918 525 E CA -0.699 55.745 56.400 0.074 0.000 0.765 525 E CB 1.090 30.813 29.700 0.039 0.000 1.218 525 E HN 0.191 nan 8.360 nan 0.000 0.425 526 L N 4.438 125.713 121.223 0.087 0.000 2.264 526 L HA 0.489 4.829 4.340 -0.000 0.000 0.287 526 L C 0.310 177.209 176.870 0.049 0.000 1.039 526 L CA -0.542 54.342 54.840 0.073 0.000 0.829 526 L CB 0.989 43.093 42.059 0.076 0.000 1.211 526 L HN 0.380 nan 8.230 nan 0.000 0.427 527 R N 3.440 123.955 120.500 0.024 0.000 2.221 527 R HA 0.196 4.536 4.340 -0.000 0.000 0.327 527 R C -0.222 176.027 176.300 -0.085 0.000 1.033 527 R CA -0.498 55.577 56.100 -0.041 0.000 0.887 527 R CB 0.919 31.134 30.300 -0.141 0.000 1.057 527 R HN 0.555 nan 8.270 nan 0.000 0.455 528 Q N 5.674 125.453 119.800 -0.036 0.000 2.324 528 Q HA 0.068 4.408 4.340 -0.000 0.000 0.257 528 Q C 0.552 176.532 176.000 -0.033 0.000 1.080 528 Q CA -0.314 55.470 55.803 -0.031 0.000 0.907 528 Q CB 0.761 29.569 28.738 0.117 0.000 1.274 528 Q HN 0.717 nan 8.270 nan 0.000 0.434 529 I N 1.524 122.021 120.570 -0.123 0.000 2.480 529 I HA -0.014 4.155 4.170 -0.000 0.000 0.251 529 I C 0.682 176.841 176.117 0.069 0.000 1.124 529 I CA 0.854 62.093 61.300 -0.102 0.000 1.444 529 I CB -0.715 37.081 38.000 -0.339 0.000 1.098 529 I HN 0.652 nan 8.210 nan 0.000 0.428 530 S N 0.421 116.231 115.700 0.182 0.000 2.615 530 S HA 0.538 5.008 4.470 -0.000 0.000 0.268 530 S C -0.944 173.950 174.600 0.490 0.000 1.146 530 S CA -0.851 57.535 58.200 0.309 0.000 0.818 530 S CB 2.540 65.866 63.200 0.210 0.000 1.111 530 S HN 0.425 nan 8.310 nan 0.000 0.465 531 H N -0.834 118.386 119.070 0.251 0.000 3.085 531 H HA 0.777 5.333 4.556 -0.000 0.000 0.356 531 H C -1.597 173.747 175.328 0.026 0.000 1.178 531 H CA -0.275 55.831 56.048 0.097 0.000 1.214 531 H CB 1.293 30.963 29.762 -0.154 0.000 1.881 531 H HN 0.868 nan 8.280 nan 0.000 0.538 532 T N 0.501 114.878 114.554 -0.294 0.000 2.831 532 T HA 0.431 4.781 4.350 -0.000 0.000 0.287 532 T C -1.239 173.250 174.700 -0.353 0.000 1.070 532 T CA -0.578 61.313 62.100 -0.348 0.000 1.010 532 T CB 2.182 70.900 68.868 -0.250 0.000 1.264 532 T HN 0.647 nan 8.240 nan 0.000 0.532 533 E N 1.946 121.990 120.200 -0.259 0.000 2.185 533 E HA 0.460 4.810 4.350 -0.000 0.000 0.261 533 E C -0.430 176.057 176.600 -0.189 0.000 0.879 533 E CA -0.608 55.675 56.400 -0.196 0.000 0.756 533 E CB 0.732 30.351 29.700 -0.136 0.000 1.152 533 E HN 0.474 nan 8.360 nan 0.000 0.416 534 M N 2.602 122.089 119.600 -0.189 0.000 2.197 534 M HA 0.217 4.697 4.480 -0.000 0.000 0.305 534 M C 0.989 177.175 176.300 -0.190 0.000 1.162 534 M CA 0.218 55.414 55.300 -0.174 0.000 1.099 534 M CB 0.440 32.953 32.600 -0.145 0.000 1.430 534 M HN 0.604 nan 8.290 nan 0.000 0.481 535 E N -0.131 119.915 120.200 -0.258 0.000 2.152 535 E HA -0.085 4.265 4.350 -0.000 0.000 0.192 535 E C -0.083 176.074 176.600 -0.738 0.000 0.983 535 E CA 0.949 57.051 56.400 -0.496 0.000 0.818 535 E CB 0.243 29.575 29.700 -0.614 0.000 0.758 535 E HN 0.450 nan 8.360 nan 0.000 0.467 536 H N -0.750 118.313 119.070 -0.012 0.000 2.949 536 H HA 0.211 4.767 4.556 -0.000 0.000 0.356 536 H C -0.734 174.585 175.328 -0.015 0.000 1.212 536 H CA -0.885 55.167 56.048 0.007 0.000 1.136 536 H CB 0.738 30.541 29.762 0.069 0.000 1.869 536 H HN -0.044 nan 8.280 nan 0.000 0.556 537 E N 1.284 121.525 120.200 0.067 0.000 2.415 537 E HA 0.136 4.486 4.350 -0.000 0.000 0.263 537 E C -0.606 176.045 176.600 0.085 0.000 0.995 537 E CA -0.271 56.059 56.400 -0.116 0.000 0.915 537 E CB 0.630 29.967 29.700 -0.605 0.000 0.951 537 E HN 0.185 nan 8.360 nan 0.000 0.449 538 V N 4.565 124.518 119.914 0.066 0.000 2.555 538 V HA 0.148 4.268 4.120 -0.000 0.000 0.286 538 V C 0.925 177.170 176.094 0.252 0.000 1.044 538 V CA 0.726 63.108 62.300 0.138 0.000 1.026 538 V CB 1.006 32.864 31.823 0.059 0.000 0.981 538 V HN 0.897 nan 8.190 nan 0.000 0.480 539 A N 4.209 127.211 122.820 0.303 0.000 2.085 539 A HA 0.347 4.666 4.320 -0.000 0.000 0.208 539 A C 0.824 178.501 177.584 0.156 0.000 1.191 539 A CA 0.880 53.099 52.037 0.303 0.000 0.799 539 A CB 0.073 19.186 19.000 0.189 0.000 0.877 539 A HN 1.017 nan 8.150 nan 0.000 0.473 540 C N -3.081 116.287 119.300 0.113 0.000 3.312 540 C HA 0.790 5.250 4.460 -0.000 0.000 0.332 540 C C -1.179 173.852 174.990 0.068 0.000 1.340 540 C CA -1.312 57.755 59.018 0.081 0.000 1.265 540 C CB 0.465 28.249 27.740 0.074 0.000 1.563 540 C HN 0.299 nan 8.230 nan 0.000 0.471 541 L N 0.653 121.913 121.223 0.062 0.000 2.465 541 L HA 0.777 5.116 4.340 -0.000 0.000 0.257 541 L C -1.656 175.240 176.870 0.044 0.000 0.988 541 L CA -0.043 54.828 54.840 0.052 0.000 0.827 541 L CB 2.299 44.391 42.059 0.054 0.000 1.397 541 L HN 0.945 nan 8.230 nan 0.000 0.410 542 D N 1.251 121.669 120.400 0.031 0.000 2.977 542 D HA 0.505 5.144 4.640 -0.000 0.000 0.220 542 D C -0.726 175.572 176.300 -0.004 0.000 1.267 542 D CA -0.358 53.651 54.000 0.015 0.000 0.884 542 D CB 1.762 42.581 40.800 0.032 0.000 1.667 542 D HN 0.467 nan 8.370 nan 0.000 0.536 543 I N 0.283 120.836 120.570 -0.029 0.000 3.083 543 I HA 0.352 4.521 4.170 -0.000 0.000 0.336 543 I C -0.302 175.787 176.117 -0.047 0.000 1.497 543 I CA -0.596 60.679 61.300 -0.042 0.000 0.936 543 I CB 0.902 38.874 38.000 -0.046 0.000 1.671 543 I HN 0.061 nan 8.210 nan 0.000 0.535 544 T N 3.992 118.524 114.554 -0.037 0.000 2.867 544 T HA 0.199 4.548 4.350 -0.000 0.000 0.297 544 T C -2.331 172.341 174.700 -0.047 0.000 0.989 544 T CA -0.287 61.792 62.100 -0.035 0.000 1.159 544 T CB 0.252 69.106 68.868 -0.023 0.000 0.928 544 T HN 0.207 nan 8.240 nan 0.000 0.538 545 P HA 0.372 nan 4.420 nan 0.000 0.281 545 P C -0.699 176.558 177.300 -0.073 0.000 1.252 545 P CA -0.396 62.670 63.100 -0.056 0.000 0.778 545 P CB 0.597 32.275 31.700 -0.036 0.000 0.895 546 L N 2.607 123.756 121.223 -0.124 0.000 2.334 546 L HA 0.691 5.031 4.340 -0.000 0.000 0.276 546 L C 1.151 177.917 176.870 -0.174 0.000 1.014 546 L CA -0.337 54.388 54.840 -0.192 0.000 0.815 546 L CB 1.368 43.191 42.059 -0.393 0.000 1.268 546 L HN 0.667 nan 8.230 nan 0.000 0.428 547 G N 2.192 110.961 108.800 -0.051 0.000 2.562 547 G HA2 -0.232 3.727 3.960 -0.000 0.000 0.250 547 G HA3 -0.232 3.727 3.960 -0.000 0.000 0.250 547 G C -0.444 174.472 174.900 0.025 0.000 1.269 547 G CA -0.357 44.776 45.100 0.056 0.000 0.919 547 G HN 0.677 nan 8.290 nan 0.000 0.574 548 D N 1.778 122.198 120.400 0.034 0.000 2.558 548 D HA 0.388 5.028 4.640 -0.000 0.000 0.221 548 D C 1.481 177.784 176.300 0.005 0.000 1.143 548 D CA 0.744 54.757 54.000 0.021 0.000 1.010 548 D CB 0.381 41.198 40.800 0.028 0.000 1.068 548 D HN 0.627 nan 8.370 nan 0.000 0.511 549 S N 0.263 115.959 115.700 -0.007 0.000 2.526 549 S HA -0.008 4.462 4.470 -0.000 0.000 0.220 549 S C 0.993 175.588 174.600 -0.009 0.000 1.017 549 S CA -0.366 57.825 58.200 -0.015 0.000 0.930 549 S CB 0.218 63.398 63.200 -0.033 0.000 0.856 549 S HN 0.572 nan 8.310 nan 0.000 0.497 550 N N 0.611 119.308 118.700 -0.005 0.000 2.901 550 N HA -0.208 4.532 4.740 -0.000 0.000 0.248 550 N C 0.777 176.281 175.510 -0.010 0.000 1.044 550 N CA 0.397 53.445 53.050 -0.004 0.000 0.847 550 N CB -1.501 36.984 38.487 -0.003 0.000 1.127 550 N HN 1.087 nan 8.380 nan 0.000 0.562 551 G N -0.486 108.307 108.800 -0.011 0.000 2.175 551 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.244 551 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.244 551 G C -0.174 174.717 174.900 -0.016 0.000 0.982 551 G CA 0.412 45.504 45.100 -0.013 0.000 0.641 551 G HN 0.300 nan 8.290 nan 0.000 0.527 552 L N 1.745 122.959 121.223 -0.015 0.000 2.287 552 L HA 0.650 4.989 4.340 -0.000 0.000 0.287 552 L C 0.453 177.309 176.870 -0.023 0.000 1.022 552 L CA -0.591 54.244 54.840 -0.009 0.000 0.814 552 L CB 1.970 44.029 42.059 0.000 0.000 1.217 552 L HN 0.170 nan 8.230 nan 0.000 0.420 553 S N 4.234 119.917 115.700 -0.029 0.000 2.438 553 S HA 0.470 4.939 4.470 -0.000 0.000 0.293 553 S C -1.994 172.554 174.600 -0.087 0.000 1.141 553 S CA -1.220 56.944 58.200 -0.060 0.000 1.080 553 S CB 1.146 64.305 63.200 -0.068 0.000 0.978 553 S HN 0.368 nan 8.310 nan 0.000 0.479 554 P HA 0.358 nan 4.420 nan 0.000 0.262 554 P C -0.839 176.386 177.300 -0.125 0.000 1.304 554 P CA 0.164 63.202 63.100 -0.103 0.000 0.859 554 P CB 0.099 31.759 31.700 -0.067 0.000 1.310 555 L N -1.354 119.795 121.223 -0.123 0.000 2.409 555 L HA 0.533 4.873 4.340 -0.000 0.000 0.262 555 L C -0.816 175.995 176.870 -0.098 0.000 0.992 555 L CA -1.028 53.751 54.840 -0.103 0.000 0.817 555 L CB 2.581 44.598 42.059 -0.071 0.000 1.350 555 L HN -0.208 nan 8.230 nan 0.000 0.411 556 C N 2.266 121.530 119.300 -0.061 0.000 2.369 556 C HA 0.856 5.316 4.460 -0.000 0.000 0.322 556 C C 0.250 175.244 174.990 0.007 0.000 1.258 556 C CA -0.405 58.605 59.018 -0.014 0.000 1.487 556 C CB 0.648 28.427 27.740 0.065 0.000 2.165 556 C HN 0.852 nan 8.230 nan 0.000 0.483 557 A N 6.617 129.441 122.820 0.007 0.000 2.260 557 A HA 0.762 5.081 4.320 -0.000 0.000 0.308 557 A C -0.667 176.931 177.584 0.023 0.000 1.254 557 A CA -0.337 51.705 52.037 0.009 0.000 0.874 557 A CB 0.368 19.378 19.000 0.018 0.000 1.153 557 A HN 1.020 nan 8.150 nan 0.000 0.527 558 I N 1.798 122.378 120.570 0.016 0.000 2.730 558 I HA 0.750 4.920 4.170 -0.000 0.000 0.298 558 I C 0.076 176.208 176.117 0.026 0.000 1.089 558 I CA -0.647 60.667 61.300 0.024 0.000 1.041 558 I CB 2.340 40.346 38.000 0.012 0.000 1.235 558 I HN 0.684 nan 8.210 nan 0.000 0.423 559 G N 6.940 115.768 108.800 0.047 0.000 2.530 559 G HA2 0.654 4.613 3.960 -0.000 0.000 0.316 559 G HA3 0.654 4.613 3.960 -0.000 0.000 0.316 559 G C -1.386 173.570 174.900 0.092 0.000 1.298 559 G CA -0.499 44.632 45.100 0.052 0.000 0.948 559 G HN 0.508 nan 8.290 nan 0.000 0.486 560 L N 0.361 121.643 121.223 0.098 0.000 2.304 560 L HA 0.643 4.982 4.340 -0.000 0.000 0.268 560 L C -0.193 176.797 176.870 0.201 0.000 1.010 560 L CA -1.123 53.830 54.840 0.188 0.000 0.813 560 L CB 1.796 43.972 42.059 0.194 0.000 1.315 560 L HN 0.477 nan 8.230 nan 0.000 0.445 561 W N -0.693 120.619 121.300 0.020 0.000 2.181 561 W HA 0.257 4.917 4.660 -0.000 0.000 0.415 561 W C 0.643 177.091 176.519 -0.118 0.000 1.689 561 W CA -0.008 57.327 57.345 -0.017 0.000 1.859 561 W CB 0.278 29.747 29.460 0.015 0.000 1.425 561 W HN 0.645 nan 8.180 nan 0.000 0.713 562 T N 0.878 115.528 114.554 0.160 0.000 2.975 562 T HA -0.294 4.055 4.350 -0.000 0.000 0.447 562 T C -0.041 174.447 174.700 -0.353 0.000 0.775 562 T CA 1.424 63.486 62.100 -0.063 0.000 2.468 562 T CB -1.148 67.712 68.868 -0.014 0.000 1.556 562 T HN 0.805 nan 8.240 nan 0.000 0.508 563 D N -0.367 119.905 120.400 -0.214 0.000 4.412 563 D HA -0.162 4.478 4.640 -0.000 0.000 0.131 563 D C 0.204 176.444 176.300 -0.099 0.000 0.401 563 D CA 0.075 53.957 54.000 -0.197 0.000 0.589 563 D CB -1.040 39.564 40.800 -0.327 0.000 1.639 563 D HN 0.693 nan 8.370 nan 0.000 0.043 564 I N 2.104 122.622 120.570 -0.087 0.000 3.088 564 I HA -0.230 3.939 4.170 -0.000 0.000 0.126 564 I C 0.349 176.422 176.117 -0.073 0.000 0.929 564 I CA 1.511 62.764 61.300 -0.079 0.000 2.771 564 I CB -1.691 36.257 38.000 -0.087 0.000 0.874 564 I HN 0.402 nan 8.210 nan 0.000 0.349 565 S N 2.308 117.984 115.700 -0.039 0.000 2.621 565 S HA 0.944 5.414 4.470 -0.000 0.000 0.302 565 S C -0.244 174.333 174.600 -0.038 0.000 1.093 565 S CA -0.152 58.025 58.200 -0.039 0.000 1.017 565 S CB 2.445 65.646 63.200 0.002 0.000 1.077 565 S HN 0.967 nan 8.310 nan 0.000 0.517 566 A N 2.517 125.294 122.820 -0.072 0.000 2.332 566 A HA 0.767 5.087 4.320 -0.000 0.000 0.300 566 A C -0.182 177.337 177.584 -0.109 0.000 1.153 566 A CA -0.925 51.064 52.037 -0.080 0.000 0.764 566 A CB 0.779 19.715 19.000 -0.107 0.000 1.174 566 A HN 0.872 nan 8.150 nan 0.000 0.467 567 R N 1.271 121.732 120.500 -0.064 0.000 2.919 567 R HA 0.796 5.136 4.340 -0.000 0.000 0.260 567 R C -1.190 175.076 176.300 -0.057 0.000 1.067 567 R CA -0.778 55.289 56.100 -0.055 0.000 1.003 567 R CB 1.966 32.259 30.300 -0.012 0.000 1.192 567 R HN 0.616 nan 8.270 nan 0.000 0.488 568 I N 2.463 123.010 120.570 -0.040 0.000 2.534 568 I HA 0.375 4.545 4.170 -0.000 0.000 0.288 568 I C -0.953 175.168 176.117 0.006 0.000 1.077 568 I CA -0.635 60.648 61.300 -0.029 0.000 1.051 568 I CB 1.815 39.781 38.000 -0.056 0.000 1.234 568 I HN 0.289 nan 8.210 nan 0.000 0.425 569 L N 4.910 126.144 121.223 0.019 0.000 2.333 569 L HA 0.620 4.959 4.340 -0.000 0.000 0.263 569 L C -0.237 176.627 176.870 -0.011 0.000 1.014 569 L CA -1.207 53.657 54.840 0.041 0.000 0.820 569 L CB 1.630 43.772 42.059 0.138 0.000 1.352 569 L HN 0.359 nan 8.230 nan 0.000 0.421 570 K N 1.453 121.833 120.400 -0.033 0.000 2.154 570 K HA 0.555 4.875 4.320 -0.000 0.000 0.264 570 K C -0.934 175.531 176.600 -0.225 0.000 1.008 570 K CA -0.278 55.949 56.287 -0.099 0.000 0.937 570 K CB 1.196 33.653 32.500 -0.073 0.000 1.002 570 K HN 0.468 nan 8.250 nan 0.000 0.469 571 L N 5.128 126.169 121.223 -0.303 0.000 2.325 571 L HA 0.317 4.657 4.340 -0.000 0.000 0.281 571 L C -1.811 174.832 176.870 -0.379 0.000 1.004 571 L CA -0.968 53.529 54.840 -0.572 0.000 0.823 571 L CB 1.915 43.530 42.059 -0.739 0.000 1.236 571 L HN 0.639 nan 8.230 nan 0.000 0.415 572 P HA -0.196 nan 4.420 nan 0.000 0.535 572 P C 0.782 177.922 177.300 -0.267 0.000 0.473 572 P CA 1.109 64.126 63.100 -0.138 0.000 2.509 572 P CB -0.698 31.020 31.700 0.030 0.000 1.141 573 S N -0.016 115.580 115.700 -0.173 0.000 2.423 573 S HA 0.009 4.479 4.470 -0.000 0.000 0.231 573 S C 1.144 175.761 174.600 0.029 0.000 1.014 573 S CA 1.344 59.504 58.200 -0.066 0.000 0.965 573 S CB -1.369 61.814 63.200 -0.028 0.000 0.785 573 S HN 0.239 nan 8.310 nan 0.000 0.495 574 F N 1.716 121.621 119.950 -0.075 0.000 2.988 574 F HA -0.215 4.311 4.527 -0.000 0.000 0.287 574 F C 0.498 176.257 175.800 -0.067 0.000 0.781 574 F CA 0.499 58.449 58.000 -0.085 0.000 1.221 574 F CB -1.908 37.042 39.000 -0.084 0.000 1.392 574 F HN 0.513 nan 8.300 nan 0.000 0.425 575 E N 1.226 121.477 120.200 0.085 0.000 2.373 575 E HA 0.312 4.662 4.350 -0.000 0.000 0.267 575 E C -0.042 176.580 176.600 0.037 0.000 1.032 575 E CA -0.869 55.557 56.400 0.044 0.000 0.889 575 E CB 1.420 31.127 29.700 0.013 0.000 0.984 575 E HN 0.237 nan 8.360 nan 0.000 0.425 576 L N 4.769 126.007 121.223 0.024 0.000 2.433 576 L HA 0.050 4.390 4.340 -0.000 0.000 0.275 576 L C 0.150 177.030 176.870 0.017 0.000 1.128 576 L CA 0.393 55.245 54.840 0.020 0.000 0.875 576 L CB 0.259 42.325 42.059 0.010 0.000 1.171 576 L HN 0.818 nan 8.230 nan 0.000 0.463 577 L N 4.533 125.772 121.223 0.028 0.000 2.354 577 L HA 0.213 4.552 4.340 -0.000 0.000 0.212 577 L C 0.101 177.019 176.870 0.080 0.000 1.091 577 L CA 0.020 54.880 54.840 0.033 0.000 0.828 577 L CB -0.049 42.027 42.059 0.027 0.000 0.973 577 L HN 0.754 nan 8.230 nan 0.000 0.461 578 H N -0.543 118.495 119.070 -0.054 0.000 3.156 578 H HA 0.202 4.757 4.556 -0.000 0.000 0.319 578 H C -1.167 174.107 175.328 -0.091 0.000 1.067 578 H CA -0.691 55.312 56.048 -0.074 0.000 1.417 578 H CB 1.246 30.951 29.762 -0.094 0.000 2.050 578 H HN -0.168 nan 8.280 nan 0.000 0.473 579 K N 3.593 124.164 120.400 0.285 0.000 2.156 579 K HA 0.381 4.700 4.320 -0.000 0.000 0.254 579 K C -1.087 175.607 176.600 0.157 0.000 0.950 579 K CA -0.709 55.655 56.287 0.128 0.000 0.849 579 K CB 1.786 34.317 32.500 0.052 0.000 1.100 579 K HN 0.561 nan 8.250 nan 0.000 0.434 580 E N 4.049 124.233 120.200 -0.027 0.000 2.302 580 E HA 0.217 4.567 4.350 -0.000 0.000 0.263 580 E C -1.577 174.973 176.600 -0.084 0.000 0.897 580 E CA -0.548 55.804 56.400 -0.080 0.000 0.809 580 E CB 1.001 30.501 29.700 -0.333 0.000 1.270 580 E HN 0.493 nan 8.360 nan 0.000 0.410 581 M N 5.131 124.702 119.600 -0.048 0.000 2.194 581 M HA 0.172 4.652 4.480 -0.000 0.000 0.347 581 M C -0.067 176.156 176.300 -0.128 0.000 1.439 581 M CA -0.050 55.210 55.300 -0.067 0.000 1.131 581 M CB 0.662 33.242 32.600 -0.033 0.000 1.733 581 M HN 0.702 nan 8.290 nan 0.000 0.467 582 L N 3.058 124.157 121.223 -0.207 0.000 2.492 582 L HA 0.315 4.655 4.340 -0.000 0.000 0.223 582 L C 1.223 177.975 176.870 -0.197 0.000 1.132 582 L CA 0.610 55.200 54.840 -0.417 0.000 0.850 582 L CB -1.276 40.467 42.059 -0.527 0.000 0.966 582 L HN 0.965 nan 8.230 nan 0.000 0.454 583 G N -1.104 107.640 108.800 -0.093 0.000 2.880 583 G HA2 0.285 4.245 3.960 -0.000 0.000 0.617 583 G HA3 0.285 4.245 3.960 -0.000 0.000 0.617 583 G C 0.367 175.263 174.900 -0.006 0.000 1.493 583 G CA -0.286 44.798 45.100 -0.028 0.000 0.916 583 G HN 0.960 nan 8.290 nan 0.000 0.553 584 G N -0.986 107.815 108.800 0.002 0.000 2.698 584 G HA2 0.307 4.267 3.960 -0.000 0.000 0.225 584 G HA3 0.307 4.267 3.960 -0.000 0.000 0.225 584 G C 0.211 175.098 174.900 -0.021 0.000 1.345 584 G CA 0.877 45.979 45.100 0.003 0.000 0.871 584 G HN 1.976 nan 8.290 nan 0.000 0.540 585 E N -0.639 119.544 120.200 -0.027 0.000 2.583 585 E HA 0.253 4.603 4.350 -0.000 0.000 0.213 585 E C 1.076 177.631 176.600 -0.075 0.000 0.989 585 E CA -0.124 56.249 56.400 -0.044 0.000 0.991 585 E CB 0.192 29.874 29.700 -0.030 0.000 1.040 585 E HN 0.844 nan 8.360 nan 0.000 0.481 586 I N 0.946 121.473 120.570 -0.071 0.000 2.353 586 I HA 0.344 4.514 4.170 -0.000 0.000 0.293 586 I C 0.232 176.263 176.117 -0.144 0.000 0.992 586 I CA -1.234 60.003 61.300 -0.104 0.000 1.268 586 I CB 0.311 38.276 38.000 -0.058 0.000 1.387 586 I HN -0.120 nan 8.210 nan 0.000 0.478 587 I N 4.855 125.270 120.570 -0.259 0.000 2.662 587 I HA 0.580 4.750 4.170 -0.000 0.000 0.291 587 I C -2.601 173.394 176.117 -0.203 0.000 1.046 587 I CA -2.350 58.751 61.300 -0.331 0.000 1.361 587 I CB -0.128 37.425 38.000 -0.745 0.000 1.429 587 I HN 0.349 nan 8.210 nan 0.000 0.558 588 P HA 0.232 nan 4.420 nan 0.000 0.271 588 P C -0.019 177.255 177.300 -0.045 0.000 1.233 588 P CA 0.125 63.201 63.100 -0.040 0.000 0.789 588 P CB 0.633 32.331 31.700 -0.004 0.000 0.951 589 R N -0.286 120.217 120.500 0.006 0.000 2.573 589 R HA 0.354 4.694 4.340 -0.000 0.000 0.224 589 R C -0.403 175.923 176.300 0.043 0.000 0.904 589 R CA 0.383 56.490 56.100 0.012 0.000 0.995 589 R CB 0.476 30.777 30.300 0.002 0.000 1.430 589 R HN 0.389 nan 8.270 nan 0.000 0.631 590 S N -0.397 115.340 115.700 0.062 0.000 2.548 590 S HA 0.564 5.034 4.470 -0.000 0.000 0.278 590 S C -1.776 172.884 174.600 0.100 0.000 1.150 590 S CA -0.687 57.560 58.200 0.080 0.000 0.907 590 S CB 0.760 64.006 63.200 0.078 0.000 1.108 590 S HN 0.216 nan 8.310 nan 0.000 0.459 591 I N 3.983 124.614 120.570 0.101 0.000 2.769 591 I HA 0.828 4.998 4.170 -0.000 0.000 0.298 591 I C -2.080 174.102 176.117 0.108 0.000 1.128 591 I CA -1.007 60.362 61.300 0.116 0.000 1.031 591 I CB 1.801 39.859 38.000 0.097 0.000 1.235 591 I HN 0.686 nan 8.210 nan 0.000 0.423 592 L N 7.106 128.406 121.223 0.127 0.000 2.526 592 L HA 0.528 4.868 4.340 -0.000 0.000 0.263 592 L C -1.635 175.304 176.870 0.116 0.000 0.943 592 L CA -0.282 54.621 54.840 0.105 0.000 0.859 592 L CB 2.150 44.270 42.059 0.101 0.000 1.313 592 L HN 0.566 nan 8.230 nan 0.000 0.406 593 M N 3.715 123.360 119.600 0.075 0.000 2.188 593 M HA 0.557 5.037 4.480 -0.000 0.000 0.357 593 M C -0.189 176.138 176.300 0.044 0.000 1.204 593 M CA -0.071 55.275 55.300 0.075 0.000 1.095 593 M CB 1.548 34.163 32.600 0.025 0.000 1.604 593 M HN 0.757 nan 8.290 nan 0.000 0.464 594 T N 1.085 115.685 114.554 0.076 0.000 2.762 594 T HA 0.522 4.871 4.350 -0.000 0.000 0.301 594 T C -1.358 173.366 174.700 0.040 0.000 1.299 594 T CA -0.461 61.613 62.100 -0.043 0.000 1.005 594 T CB 2.073 70.793 68.868 -0.246 0.000 1.377 594 T HN 0.617 nan 8.240 nan 0.000 0.504 595 T N 2.545 117.032 114.554 -0.111 0.000 2.840 595 T HA 0.552 4.902 4.350 -0.000 0.000 0.287 595 T C -0.166 174.408 174.700 -0.210 0.000 0.991 595 T CA -0.351 61.776 62.100 0.044 0.000 0.964 595 T CB 0.942 69.910 68.868 0.166 0.000 0.954 595 T HN 0.482 nan 8.240 nan 0.000 0.438 596 F N 1.439 121.427 119.950 0.063 0.000 2.390 596 F HA 0.348 4.874 4.527 -0.000 0.000 0.281 596 F C 1.546 177.333 175.800 -0.021 0.000 1.016 596 F CA -0.190 57.773 58.000 -0.061 0.000 1.286 596 F CB 0.618 39.470 39.000 -0.248 0.000 1.134 596 F HN 0.379 nan 8.300 nan 0.000 0.597 597 E N 0.080 120.432 120.200 0.254 0.000 3.374 597 E HA 0.238 4.588 4.350 -0.000 0.000 0.223 597 E C -0.214 176.468 176.600 0.138 0.000 1.210 597 E CA 0.032 56.510 56.400 0.129 0.000 0.987 597 E CB 0.283 30.008 29.700 0.041 0.000 1.322 597 E HN 0.252 nan 8.360 nan 0.000 0.404 598 S N -0.931 114.815 115.700 0.077 0.000 3.011 598 S HA -0.217 4.253 4.470 -0.000 0.000 0.278 598 S C 0.432 174.952 174.600 -0.133 0.000 1.300 598 S CA 1.303 59.505 58.200 0.005 0.000 1.248 598 S CB -1.165 62.058 63.200 0.039 0.000 1.517 598 S HN 0.376 nan 8.310 nan 0.000 0.685 599 S N 1.934 117.626 115.700 -0.014 0.000 2.549 599 S HA 0.591 5.061 4.470 -0.000 0.000 0.297 599 S C -0.336 174.254 174.600 -0.017 0.000 1.115 599 S CA -0.744 57.398 58.200 -0.097 0.000 1.059 599 S CB 0.637 63.908 63.200 0.119 0.000 1.046 599 S HN 0.370 nan 8.310 nan 0.000 0.506 600 H N 1.526 120.659 119.070 0.106 0.000 2.467 600 H HA 0.463 5.018 4.556 -0.000 0.000 0.326 600 H C -1.032 174.348 175.328 0.088 0.000 1.094 600 H CA -0.162 55.973 56.048 0.145 0.000 1.253 600 H CB 0.440 30.242 29.762 0.065 0.000 1.439 600 H HN 0.520 nan 8.280 nan 0.000 0.479 601 Y N 0.918 121.387 120.300 0.282 0.000 2.630 601 Y HA 0.337 4.887 4.550 -0.000 0.000 0.337 601 Y C -0.036 176.019 175.900 0.257 0.000 1.051 601 Y CA -1.080 57.197 58.100 0.295 0.000 1.121 601 Y CB 1.990 40.670 38.460 0.366 0.000 1.299 601 Y HN 0.363 nan 8.280 nan 0.000 0.498 602 L N 3.549 125.075 121.223 0.505 0.000 2.427 602 L HA 0.472 4.812 4.340 -0.000 0.000 0.264 602 L C -2.009 175.171 176.870 0.518 0.000 0.989 602 L CA -0.630 54.453 54.840 0.405 0.000 0.865 602 L CB 0.626 42.860 42.059 0.291 0.000 1.209 602 L HN 0.525 nan 8.230 nan 0.000 0.430 603 L N 4.467 125.925 121.223 0.391 0.000 2.343 603 L HA 0.548 4.888 4.340 -0.000 0.000 0.275 603 L C -0.179 176.877 176.870 0.310 0.000 1.056 603 L CA -0.064 54.997 54.840 0.368 0.000 0.804 603 L CB 1.564 43.796 42.059 0.288 0.000 1.203 603 L HN 0.684 nan 8.230 nan 0.000 0.440 604 C N 2.956 122.448 119.300 0.321 0.000 2.887 604 C HA 0.813 5.273 4.460 -0.000 0.000 0.379 604 C C -0.040 175.108 174.990 0.263 0.000 1.064 604 C CA -0.718 58.460 59.018 0.266 0.000 1.282 604 C CB -0.146 27.761 27.740 0.278 0.000 1.749 604 C HN 0.965 nan 8.230 nan 0.000 0.489 605 A N 5.866 128.795 122.820 0.181 0.000 2.293 605 A HA 0.882 5.201 4.320 -0.000 0.000 0.302 605 A C -0.726 176.929 177.584 0.118 0.000 1.119 605 A CA -0.364 51.758 52.037 0.141 0.000 0.823 605 A CB 0.604 19.660 19.000 0.093 0.000 1.097 605 A HN 0.918 nan 8.150 nan 0.000 0.491 606 L N 0.608 121.890 121.223 0.097 0.000 2.313 606 L HA 0.493 4.833 4.340 -0.000 0.000 0.268 606 L C 1.710 178.583 176.870 0.006 0.000 1.010 606 L CA -0.582 54.291 54.840 0.055 0.000 0.814 606 L CB 1.616 43.730 42.059 0.091 0.000 1.304 606 L HN 0.884 nan 8.230 nan 0.000 0.441 607 G N -0.624 108.157 108.800 -0.033 0.000 2.479 607 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.220 607 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.220 607 G C 1.049 175.927 174.900 -0.035 0.000 1.115 607 G CA 0.779 45.852 45.100 -0.045 0.000 0.757 607 G HN 0.816 nan 8.290 nan 0.000 0.560 608 D N 0.482 120.866 120.400 -0.028 0.000 2.097 608 D HA 0.068 4.708 4.640 -0.000 0.000 0.197 608 D C 2.058 178.338 176.300 -0.033 0.000 0.984 608 D CA 2.089 56.072 54.000 -0.027 0.000 0.826 608 D CB -0.410 40.380 40.800 -0.017 0.000 0.973 608 D HN 0.427 nan 8.370 nan 0.000 0.460 609 G N -1.126 107.655 108.800 -0.030 0.000 2.425 609 G HA2 0.074 4.034 3.960 -0.000 0.000 0.177 609 G HA3 0.074 4.034 3.960 -0.000 0.000 0.177 609 G C 0.326 175.187 174.900 -0.066 0.000 0.999 609 G CA 0.380 45.453 45.100 -0.044 0.000 0.723 609 G HN 0.650 nan 8.290 nan 0.000 0.491 610 A N 0.273 123.052 122.820 -0.067 0.000 2.371 610 A HA 0.774 5.094 4.320 -0.000 0.000 0.257 610 A C -0.256 177.267 177.584 -0.102 0.000 1.089 610 A CA 0.185 52.138 52.037 -0.141 0.000 0.794 610 A CB 1.062 19.960 19.000 -0.170 0.000 1.029 610 A HN 1.497 nan 8.150 nan 0.000 0.488 611 L N 2.225 123.334 121.223 -0.190 0.000 2.376 611 L HA 0.760 5.100 4.340 -0.000 0.000 0.275 611 L C -1.546 175.239 176.870 -0.142 0.000 0.987 611 L CA -0.336 54.477 54.840 -0.046 0.000 0.828 611 L CB 0.843 42.919 42.059 0.030 0.000 1.249 611 L HN 0.529 nan 8.230 nan 0.000 0.409 612 F N 5.391 125.359 119.950 0.029 0.000 2.422 612 F HA 0.665 5.192 4.527 -0.000 0.000 0.333 612 F C -0.509 175.254 175.800 -0.061 0.000 1.095 612 F CA -0.062 57.860 58.000 -0.130 0.000 1.038 612 F CB 1.548 40.474 39.000 -0.123 0.000 1.156 612 F HN 0.543 nan 8.300 nan 0.000 0.483 613 Y N 0.746 120.893 120.300 -0.254 0.000 2.513 613 Y HA 0.807 5.356 4.550 -0.000 0.000 0.340 613 Y C -2.108 173.587 175.900 -0.342 0.000 1.055 613 Y CA -2.228 55.809 58.100 -0.106 0.000 1.020 613 Y CB 1.089 39.631 38.460 0.137 0.000 1.301 613 Y HN 0.387 nan 8.280 nan 0.000 0.453 614 F N 0.666 120.847 119.950 0.384 0.000 2.629 614 F HA 0.832 5.359 4.527 -0.000 0.000 0.316 614 F C 0.502 176.369 175.800 0.112 0.000 1.081 614 F CA -1.569 56.541 58.000 0.184 0.000 0.954 614 F CB 1.859 40.897 39.000 0.063 0.000 1.337 614 F HN 0.870 nan 8.300 nan 0.000 0.474 615 G N 0.924 109.811 108.800 0.145 0.000 2.372 615 G HA2 0.533 4.493 3.960 -0.000 0.000 0.283 615 G HA3 0.533 4.493 3.960 -0.000 0.000 0.283 615 G C -1.832 173.076 174.900 0.012 0.000 1.177 615 G CA -0.359 44.657 45.100 -0.141 0.000 0.842 615 G HN 0.559 nan 8.290 nan 0.000 0.503 616 L N 1.438 122.671 121.223 0.018 0.000 2.346 616 L HA 0.596 4.936 4.340 -0.000 0.000 0.276 616 L C -0.490 176.432 176.870 0.086 0.000 1.006 616 L CA -1.111 53.767 54.840 0.062 0.000 0.817 616 L CB 2.096 44.211 42.059 0.093 0.000 1.272 616 L HN 0.510 nan 8.230 nan 0.000 0.421 617 N N 4.119 122.855 118.700 0.060 0.000 2.485 617 N HA 0.298 5.037 4.740 -0.000 0.000 0.243 617 N C 0.868 176.408 175.510 0.050 0.000 0.987 617 N CA -0.292 52.799 53.050 0.068 0.000 0.940 617 N CB 0.525 39.040 38.487 0.046 0.000 1.122 617 N HN 0.751 nan 8.380 nan 0.000 0.509 618 I N 2.270 122.875 120.570 0.058 0.000 2.423 618 I HA -0.271 3.899 4.170 -0.000 0.000 0.254 618 I C 1.845 177.958 176.117 -0.008 0.000 1.151 618 I CA 1.256 62.549 61.300 -0.011 0.000 1.421 618 I CB -0.137 37.829 38.000 -0.056 0.000 1.079 618 I HN 0.751 nan 8.210 nan 0.000 0.431 619 E N 0.329 120.536 120.200 0.012 0.000 2.478 619 E HA -0.079 4.271 4.350 -0.000 0.000 0.194 619 E C 1.328 177.929 176.600 0.002 0.000 1.045 619 E CA 1.198 57.600 56.400 0.004 0.000 0.868 619 E CB 0.046 29.752 29.700 0.010 0.000 0.885 619 E HN 0.514 nan 8.360 nan 0.000 0.505 620 T N -4.141 110.417 114.554 0.008 0.000 3.252 620 T HA 0.289 4.639 4.350 -0.000 0.000 0.295 620 T C 0.961 175.674 174.700 0.022 0.000 0.897 620 T CA -0.012 62.094 62.100 0.010 0.000 0.905 620 T CB 0.458 69.334 68.868 0.013 0.000 1.202 620 T HN 0.413 nan 8.240 nan 0.000 0.592 621 G N 2.440 111.250 108.800 0.017 0.000 2.331 621 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.254 621 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.254 621 G C -0.546 174.392 174.900 0.062 0.000 0.879 621 G CA -0.153 44.955 45.100 0.013 0.000 1.287 621 G HN 0.565 nan 8.290 nan 0.000 0.383 622 L N 2.996 124.261 121.223 0.070 0.000 2.376 622 L HA 0.508 4.848 4.340 -0.000 0.000 0.275 622 L C 0.470 177.382 176.870 0.070 0.000 0.987 622 L CA -0.707 54.246 54.840 0.189 0.000 0.828 622 L CB 1.650 43.783 42.059 0.124 0.000 1.249 622 L HN 0.412 nan 8.230 nan 0.000 0.409 623 L N 3.647 124.815 121.223 -0.093 0.000 2.278 623 L HA 0.379 4.719 4.340 -0.000 0.000 0.287 623 L C 0.381 177.299 176.870 0.081 0.000 1.072 623 L CA -0.004 54.678 54.840 -0.263 0.000 0.819 623 L CB 1.089 42.542 42.059 -1.011 0.000 1.176 623 L HN 0.600 nan 8.230 nan 0.000 0.435 624 S N 1.074 116.854 115.700 0.133 0.000 2.648 624 S HA 0.292 4.762 4.470 -0.000 0.000 0.305 624 S C -0.654 174.054 174.600 0.180 0.000 1.094 624 S CA -0.798 57.488 58.200 0.144 0.000 0.983 624 S CB 1.529 64.771 63.200 0.070 0.000 1.101 624 S HN 0.737 nan 8.310 nan 0.000 0.514 625 D N 1.341 121.810 120.400 0.114 0.000 2.886 625 D HA -0.190 4.450 4.640 -0.000 0.000 0.221 625 D C 0.040 176.356 176.300 0.027 0.000 1.227 625 D CA 0.637 54.678 54.000 0.068 0.000 0.746 625 D CB -0.706 40.118 40.800 0.039 0.000 0.935 625 D HN 0.509 nan 8.370 nan 0.000 0.399 626 R N 1.193 121.732 120.500 0.064 0.000 2.446 626 R HA 0.143 4.483 4.340 -0.000 0.000 0.314 626 R C 0.046 176.192 176.300 -0.256 0.000 1.003 626 R CA 0.353 56.393 56.100 -0.101 0.000 1.018 626 R CB 0.572 30.955 30.300 0.139 0.000 0.945 626 R HN 0.131 nan 8.270 nan 0.000 0.419 627 K N 3.357 123.429 120.400 -0.546 0.000 2.395 627 K HA 0.439 4.759 4.320 -0.000 0.000 0.245 627 K C -1.174 175.049 176.600 -0.629 0.000 1.017 627 K CA -1.064 54.870 56.287 -0.588 0.000 0.852 627 K CB 2.210 34.207 32.500 -0.838 0.000 1.311 627 K HN 0.464 nan 8.250 nan 0.000 0.452 628 K N 0.588 120.673 120.400 -0.524 0.000 2.532 628 K HA 0.554 4.873 4.320 -0.000 0.000 0.265 628 K C -1.657 174.679 176.600 -0.439 0.000 0.948 628 K CA -0.752 55.156 56.287 -0.632 0.000 0.842 628 K CB 2.065 34.080 32.500 -0.809 0.000 1.392 628 K HN 0.462 nan 8.250 nan 0.000 0.436 629 V N -1.631 118.025 119.914 -0.429 0.000 3.178 629 V HA 0.596 4.716 4.120 -0.000 0.000 0.302 629 V C -1.126 174.759 176.094 -0.350 0.000 1.262 629 V CA -0.737 61.339 62.300 -0.372 0.000 1.030 629 V CB 1.810 33.342 31.823 -0.485 0.000 1.074 629 V HN 0.745 nan 8.190 nan 0.000 0.438 630 T N 3.363 117.736 114.554 -0.302 0.000 2.770 630 T HA 0.611 4.961 4.350 -0.000 0.000 0.297 630 T C 0.735 175.301 174.700 -0.225 0.000 0.997 630 T CA -0.225 61.736 62.100 -0.231 0.000 0.949 630 T CB 0.960 69.722 68.868 -0.178 0.000 0.941 630 T HN 0.629 nan 8.240 nan 0.000 0.457 631 L N 2.168 123.277 121.223 -0.190 0.000 2.129 631 L HA 0.419 4.759 4.340 -0.000 0.000 0.200 631 L C 1.812 178.618 176.870 -0.107 0.000 1.159 631 L CA 0.457 55.203 54.840 -0.157 0.000 0.795 631 L CB -0.517 41.477 42.059 -0.109 0.000 0.951 631 L HN 0.667 nan 8.230 nan 0.000 0.463 632 G N -1.419 107.333 108.800 -0.079 0.000 3.008 632 G HA2 0.390 4.350 3.960 -0.000 0.000 0.181 632 G HA3 0.390 4.350 3.960 -0.000 0.000 0.181 632 G C 0.382 175.248 174.900 -0.057 0.000 1.309 632 G CA 0.596 45.659 45.100 -0.061 0.000 1.009 632 G HN 0.262 nan 8.290 nan 0.000 0.584 633 T N -1.600 112.927 114.554 -0.045 0.000 2.969 633 T HA 0.190 4.540 4.350 -0.000 0.000 0.250 633 T C 0.928 175.608 174.700 -0.034 0.000 1.021 633 T CA 0.348 62.424 62.100 -0.040 0.000 1.003 633 T CB 0.048 68.895 68.868 -0.034 0.000 1.040 633 T HN 0.661 nan 8.240 nan 0.000 0.492 634 Q N 1.046 120.827 119.800 -0.032 0.000 2.286 634 Q HA 0.633 4.972 4.340 -0.000 0.000 0.250 634 Q C -3.129 172.853 176.000 -0.029 0.000 1.021 634 Q CA -2.606 53.180 55.803 -0.028 0.000 0.930 634 Q CB 0.033 28.755 28.738 -0.025 0.000 1.266 634 Q HN -0.088 nan 8.270 nan 0.000 0.491 635 P HA 0.061 nan 4.420 nan 0.000 0.268 635 P C -1.039 176.243 177.300 -0.030 0.000 1.208 635 P CA 0.197 63.281 63.100 -0.026 0.000 0.777 635 P CB 0.626 32.311 31.700 -0.025 0.000 0.875 636 T N 0.949 115.494 114.554 -0.015 0.000 2.886 636 T HA 0.472 4.822 4.350 -0.000 0.000 0.292 636 T C -0.611 174.094 174.700 0.007 0.000 1.012 636 T CA -0.554 61.540 62.100 -0.010 0.000 0.982 636 T CB 1.065 69.939 68.868 0.010 0.000 1.018 636 T HN 0.248 nan 8.240 nan 0.000 0.451 637 V N 1.767 121.676 119.914 -0.009 0.000 2.513 637 V HA 0.747 4.867 4.120 -0.000 0.000 0.299 637 V C -0.912 175.222 176.094 0.067 0.000 1.035 637 V CA -1.043 61.269 62.300 0.020 0.000 0.889 637 V CB 1.145 32.956 31.823 -0.020 0.000 0.988 637 V HN 0.552 nan 8.190 nan 0.000 0.440 638 L N 5.038 126.321 121.223 0.099 0.000 2.309 638 L HA 0.743 5.083 4.340 -0.000 0.000 0.282 638 L C 0.265 177.215 176.870 0.134 0.000 1.036 638 L CA -0.284 54.636 54.840 0.134 0.000 0.806 638 L CB 1.246 43.388 42.059 0.139 0.000 1.220 638 L HN 0.833 nan 8.230 nan 0.000 0.429 639 R N 0.563 121.165 120.500 0.169 0.000 2.584 639 R HA 0.478 4.818 4.340 -0.000 0.000 0.276 639 R C -0.504 175.920 176.300 0.207 0.000 1.046 639 R CA -0.679 55.514 56.100 0.155 0.000 0.906 639 R CB 2.502 32.869 30.300 0.111 0.000 1.215 639 R HN 0.757 nan 8.270 nan 0.000 0.449 640 T N -0.490 114.145 114.554 0.133 0.000 2.874 640 T HA 0.733 5.083 4.350 -0.000 0.000 0.281 640 T C -0.065 174.750 174.700 0.192 0.000 0.994 640 T CA -0.463 61.684 62.100 0.079 0.000 1.015 640 T CB 0.695 69.536 68.868 -0.045 0.000 1.028 640 T HN 0.499 nan 8.240 nan 0.000 0.523 641 F N -2.057 117.900 119.950 0.012 0.000 2.741 641 F HA 0.699 5.226 4.527 -0.000 0.000 0.311 641 F C -1.150 174.650 175.800 0.000 0.000 1.149 641 F CA -1.517 56.483 58.000 0.000 0.000 0.930 641 F CB 1.349 40.357 39.000 0.013 0.000 1.312 641 F HN 0.607 nan 8.300 nan 0.000 0.450 642 R N 1.021 121.615 120.500 0.157 0.000 2.668 642 R HA 0.693 5.033 4.340 -0.000 0.000 0.279 642 R C -0.336 176.067 176.300 0.173 0.000 0.976 642 R CA -0.633 55.486 56.100 0.032 0.000 0.978 642 R CB 1.941 32.263 30.300 0.036 0.000 1.133 642 R HN 0.932 nan 8.270 nan 0.000 0.484 643 S N 0.527 116.266 115.700 0.064 0.000 3.730 643 S HA 0.314 4.784 4.470 -0.000 0.000 0.218 643 S C 0.847 175.476 174.600 0.049 0.000 1.053 643 S CA -0.069 58.194 58.200 0.104 0.000 0.878 643 S CB 0.403 63.666 63.200 0.104 0.000 1.064 643 S HN 0.548 nan 8.310 nan 0.000 0.583 644 L N -0.383 120.846 121.223 0.010 0.000 2.681 644 L HA 0.313 4.653 4.340 -0.000 0.000 0.163 644 L C 1.998 178.863 176.870 -0.009 0.000 1.188 644 L CA 0.746 55.589 54.840 0.005 0.000 0.944 644 L CB -0.771 41.285 42.059 -0.004 0.000 1.835 644 L HN 0.398 nan 8.230 nan 0.000 0.510 645 S N -0.483 115.200 115.700 -0.028 0.000 2.555 645 S HA -0.327 4.143 4.470 -0.000 0.000 0.267 645 S C 1.542 176.123 174.600 -0.033 0.000 1.109 645 S CA 3.221 61.400 58.200 -0.035 0.000 1.578 645 S CB -0.220 62.947 63.200 -0.054 0.000 1.234 645 S HN 0.572 nan 8.310 nan 0.000 0.413 646 T N -1.819 112.700 114.554 -0.058 0.000 3.523 646 T HA 0.162 4.512 4.350 -0.000 0.000 0.288 646 T C -0.801 173.835 174.700 -0.107 0.000 0.849 646 T CA 0.907 62.973 62.100 -0.056 0.000 0.961 646 T CB -0.445 68.402 68.868 -0.036 0.000 1.179 646 T HN 1.047 nan 8.240 nan 0.000 0.598 647 T N 1.001 115.458 114.554 -0.163 0.000 3.295 647 T HA 0.728 5.078 4.350 -0.000 0.000 0.331 647 T C -1.564 172.934 174.700 -0.336 0.000 1.142 647 T CA -0.903 61.036 62.100 -0.268 0.000 1.078 647 T CB 1.726 70.439 68.868 -0.257 0.000 1.150 647 T HN 0.187 nan 8.240 nan 0.000 0.465 648 N N 0.844 119.208 118.700 -0.559 0.000 2.629 648 N HA 0.779 5.519 4.740 -0.000 0.000 0.279 648 N C -1.337 173.942 175.510 -0.385 0.000 1.344 648 N CA -0.625 52.149 53.050 -0.460 0.000 0.789 648 N CB 2.340 40.373 38.487 -0.757 0.000 1.508 648 N HN 0.557 nan 8.380 nan 0.000 0.516 649 V N 1.073 120.983 119.914 -0.006 0.000 2.656 649 V HA 0.441 4.560 4.120 -0.000 0.000 0.307 649 V C -1.148 175.157 176.094 0.351 0.000 1.051 649 V CA -0.740 61.658 62.300 0.164 0.000 0.893 649 V CB 1.757 33.693 31.823 0.189 0.000 0.999 649 V HN 0.552 nan 8.190 nan 0.000 0.426 650 F N 3.846 123.987 119.950 0.318 0.000 2.361 650 F HA 0.723 5.249 4.527 -0.000 0.000 0.364 650 F C 0.532 176.404 175.800 0.121 0.000 1.117 650 F CA -0.540 57.608 58.000 0.248 0.000 1.071 650 F CB 1.027 40.133 39.000 0.177 0.000 1.188 650 F HN 0.574 nan 8.300 nan 0.000 0.464 651 A N 5.644 128.579 122.820 0.190 0.000 2.269 651 A HA 0.467 4.787 4.320 -0.000 0.000 0.302 651 A C -0.719 176.984 177.584 0.198 0.000 1.266 651 A CA -0.432 51.702 52.037 0.162 0.000 0.894 651 A CB -0.240 18.810 19.000 0.084 0.000 1.147 651 A HN 0.824 nan 8.150 nan 0.000 0.537 652 C N 3.155 122.560 119.300 0.176 0.000 2.347 652 C HA 0.806 5.266 4.460 -0.000 0.000 0.353 652 C C 0.947 175.937 174.990 0.000 0.000 1.273 652 C CA 0.286 59.366 59.018 0.103 0.000 1.861 652 C CB -0.855 26.856 27.740 -0.048 0.000 2.420 652 C HN 1.136 nan 8.230 nan 0.000 0.542 653 S N 1.268 116.969 115.700 0.002 0.000 2.671 653 S HA 0.274 4.744 4.470 -0.000 0.000 0.270 653 S C -0.082 174.507 174.600 -0.018 0.000 1.166 653 S CA -0.115 58.069 58.200 -0.028 0.000 0.868 653 S CB 0.387 63.574 63.200 -0.023 0.000 1.190 653 S HN 0.610 nan 8.310 nan 0.000 0.494 654 D N 0.067 120.454 120.400 -0.023 0.000 2.348 654 D HA 0.030 4.670 4.640 -0.000 0.000 0.216 654 D C 0.540 176.831 176.300 -0.015 0.000 0.970 654 D CA 0.556 54.545 54.000 -0.017 0.000 0.889 654 D CB -0.221 40.568 40.800 -0.019 0.000 0.912 654 D HN 0.483 nan 8.370 nan 0.000 0.524 655 R N 0.632 121.120 120.500 -0.019 0.000 2.494 655 R HA 0.305 4.645 4.340 -0.000 0.000 0.284 655 R C -2.772 173.509 176.300 -0.031 0.000 1.525 655 R CA -1.735 54.349 56.100 -0.027 0.000 1.460 655 R CB 1.243 31.520 30.300 -0.038 0.000 1.134 655 R HN 0.077 nan 8.270 nan 0.000 0.592 656 P HA -0.032 nan 4.420 nan 0.000 0.261 656 P C -0.650 176.549 177.300 -0.169 0.000 1.183 656 P CA 0.760 63.823 63.100 -0.062 0.000 0.761 656 P CB 0.725 32.426 31.700 0.002 0.000 0.785 657 T N 2.489 116.897 114.554 -0.243 0.000 2.916 657 T HA 0.393 4.743 4.350 -0.000 0.000 0.298 657 T C -0.877 173.651 174.700 -0.285 0.000 1.031 657 T CA -0.548 61.445 62.100 -0.179 0.000 0.993 657 T CB 1.587 70.445 68.868 -0.017 0.000 1.045 657 T HN 0.131 nan 8.240 nan 0.000 0.454 658 V N 4.862 124.661 119.914 -0.192 0.000 2.435 658 V HA 0.675 4.795 4.120 -0.000 0.000 0.290 658 V C -0.880 175.241 176.094 0.044 0.000 1.030 658 V CA -0.819 61.428 62.300 -0.088 0.000 0.881 658 V CB 0.719 32.537 31.823 -0.008 0.000 0.983 658 V HN 0.810 nan 8.190 nan 0.000 0.445 659 I N 8.291 128.882 120.570 0.035 0.000 2.412 659 I HA 0.637 4.807 4.170 -0.000 0.000 0.296 659 I C -0.652 175.453 176.117 -0.020 0.000 0.987 659 I CA -0.565 60.608 61.300 -0.212 0.000 1.180 659 I CB 1.588 39.413 38.000 -0.293 0.000 1.340 659 I HN 0.850 nan 8.210 nan 0.000 0.455 660 Y N 2.361 122.352 120.300 -0.514 0.000 2.725 660 Y HA 0.633 5.182 4.550 -0.000 0.000 0.333 660 Y C -1.022 174.513 175.900 -0.607 0.000 1.242 660 Y CA -1.175 56.707 58.100 -0.362 0.000 1.059 660 Y CB 1.300 39.656 38.460 -0.173 0.000 1.306 660 Y HN 0.375 nan 8.280 nan 0.000 0.454 661 S N 0.637 116.170 115.700 -0.277 0.000 2.472 661 S HA 0.797 5.267 4.470 -0.000 0.000 0.303 661 S C -1.325 173.187 174.600 -0.147 0.000 1.099 661 S CA -0.436 57.551 58.200 -0.356 0.000 1.077 661 S CB 0.878 63.940 63.200 -0.230 0.000 1.031 661 S HN 0.672 nan 8.310 nan 0.000 0.487 662 S N 4.427 120.004 115.700 -0.205 0.000 2.775 662 S HA 0.437 4.907 4.470 -0.000 0.000 0.277 662 S C -0.802 173.732 174.600 -0.110 0.000 1.156 662 S CA -0.844 57.293 58.200 -0.105 0.000 1.081 662 S CB 0.796 63.954 63.200 -0.070 0.000 1.054 662 S HN 0.855 nan 8.310 nan 0.000 0.482 663 N N 3.610 122.237 118.700 -0.121 0.000 2.771 663 N HA -0.156 4.584 4.740 -0.000 0.000 0.249 663 N C -0.446 175.060 175.510 -0.007 0.000 1.069 663 N CA 0.622 53.621 53.050 -0.086 0.000 0.688 663 N CB -1.420 37.054 38.487 -0.022 0.000 0.928 663 N HN 0.913 nan 8.380 nan 0.000 0.551 664 H N -3.176 115.889 119.070 -0.007 0.000 2.820 664 H HA -0.183 4.373 4.556 -0.000 0.000 0.295 664 H C 0.255 175.589 175.328 0.010 0.000 1.187 664 H CA 1.736 57.797 56.048 0.021 0.000 1.144 664 H CB -0.712 29.071 29.762 0.036 0.000 1.354 664 H HN 0.475 nan 8.280 nan 0.000 0.395 665 K N 0.557 120.949 120.400 -0.012 0.000 2.553 665 K HA 0.380 4.700 4.320 -0.000 0.000 0.250 665 K C -0.501 175.901 176.600 -0.329 0.000 0.953 665 K CA -0.588 55.655 56.287 -0.074 0.000 0.800 665 K CB 1.205 33.691 32.500 -0.025 0.000 1.243 665 K HN 0.122 nan 8.250 nan 0.000 0.435 666 L N 3.902 124.824 121.223 -0.502 0.000 2.540 666 L HA 0.187 4.527 4.340 -0.000 0.000 0.276 666 L C -0.129 176.199 176.870 -0.904 0.000 1.212 666 L CA -0.223 54.025 54.840 -0.986 0.000 0.893 666 L CB 0.165 41.420 42.059 -1.339 0.000 1.138 666 L HN 0.259 nan 8.230 nan 0.000 0.491 667 V N 3.556 122.750 119.914 -1.199 0.000 2.769 667 V HA 0.502 4.622 4.120 -0.000 0.000 0.312 667 V C -0.522 174.852 176.094 -1.201 0.000 1.061 667 V CA -0.570 61.143 62.300 -0.978 0.000 0.931 667 V CB 2.007 33.235 31.823 -0.992 0.000 1.010 667 V HN 0.354 nan 8.190 nan 0.000 0.433 668 F N 0.972 120.698 119.950 -0.373 0.000 2.493 668 F HA 0.639 5.166 4.527 -0.000 0.000 0.329 668 F C 0.405 176.142 175.800 -0.106 0.000 1.126 668 F CA -0.520 57.346 58.000 -0.223 0.000 0.937 668 F CB 2.062 40.952 39.000 -0.182 0.000 1.146 668 F HN 0.293 nan 8.300 nan 0.000 0.442 669 S N 3.097 118.870 115.700 0.121 0.000 2.498 669 S HA 0.350 4.819 4.470 -0.000 0.000 0.317 669 S C -0.326 174.293 174.600 0.032 0.000 1.090 669 S CA -1.007 57.256 58.200 0.105 0.000 1.089 669 S CB 0.713 64.019 63.200 0.177 0.000 0.997 669 S HN 0.470 nan 8.310 nan 0.000 0.470 670 N N 1.531 120.237 118.700 0.010 0.000 2.374 670 N HA 0.129 4.868 4.740 -0.000 0.000 0.241 670 N C -0.483 174.997 175.510 -0.049 0.000 1.262 670 N CA 0.185 53.219 53.050 -0.027 0.000 0.880 670 N CB 0.588 39.062 38.487 -0.021 0.000 1.105 670 N HN 0.279 nan 8.380 nan 0.000 0.438 671 V N 1.993 121.860 119.914 -0.079 0.000 2.459 671 V HA 0.182 4.302 4.120 -0.000 0.000 0.295 671 V C 0.175 176.243 176.094 -0.043 0.000 1.029 671 V CA -1.041 61.210 62.300 -0.081 0.000 0.874 671 V CB 1.498 33.239 31.823 -0.138 0.000 0.985 671 V HN 0.493 nan 8.190 nan 0.000 0.438 672 N N 5.813 124.491 118.700 -0.036 0.000 2.671 672 N HA 0.436 5.176 4.740 -0.000 0.000 0.274 672 N C -0.909 174.590 175.510 -0.018 0.000 1.188 672 N CA 0.274 53.309 53.050 -0.027 0.000 1.065 672 N CB 0.092 38.560 38.487 -0.031 0.000 1.415 672 N HN 0.554 nan 8.380 nan 0.000 0.511 673 L N 0.808 122.026 121.223 -0.008 0.000 2.611 673 L HA 0.192 4.532 4.340 -0.000 0.000 0.260 673 L C 1.137 178.009 176.870 0.003 0.000 0.924 673 L CA -0.657 54.184 54.840 0.002 0.000 0.901 673 L CB 2.297 44.370 42.059 0.024 0.000 1.369 673 L HN 0.092 nan 8.230 nan 0.000 0.415 674 K N 1.323 121.722 120.400 -0.001 0.000 2.000 674 K HA -0.169 4.151 4.320 -0.000 0.000 0.218 674 K C -0.419 176.181 176.600 0.000 0.000 1.053 674 K CA 1.829 58.115 56.287 -0.002 0.000 0.946 674 K CB -0.013 32.486 32.500 -0.002 0.000 0.723 674 K HN 0.600 nan 8.250 nan 0.000 0.446 675 E N -1.358 118.844 120.200 0.003 0.000 2.390 675 E HA 0.449 4.798 4.350 -0.000 0.000 0.280 675 E C -1.628 174.974 176.600 0.003 0.000 0.992 675 E CA -0.774 55.628 56.400 0.003 0.000 0.790 675 E CB 2.225 31.921 29.700 -0.006 0.000 1.248 675 E HN -0.122 nan 8.360 nan 0.000 0.447 676 V N 2.219 122.137 119.914 0.006 0.000 2.668 676 V HA 0.356 4.476 4.120 -0.000 0.000 0.304 676 V C -0.351 175.690 176.094 -0.087 0.000 1.071 676 V CA -0.779 61.506 62.300 -0.024 0.000 0.894 676 V CB 1.789 33.630 31.823 0.030 0.000 1.008 676 V HN 0.729 nan 8.190 nan 0.000 0.425 677 N N 2.312 120.915 118.700 -0.162 0.000 2.454 677 N HA 0.163 4.903 4.740 -0.000 0.000 0.177 677 N C -0.493 174.529 175.510 -0.813 0.000 1.049 677 N CA 0.816 53.627 53.050 -0.399 0.000 0.887 677 N CB 0.692 39.006 38.487 -0.289 0.000 1.095 677 N HN 0.636 nan 8.380 nan 0.000 0.446 678 Y N -0.396 119.810 120.300 -0.158 0.000 2.553 678 Y HA 0.589 5.139 4.550 -0.000 0.000 0.347 678 Y C 0.021 175.729 175.900 -0.320 0.000 1.019 678 Y CA -0.989 56.972 58.100 -0.232 0.000 1.032 678 Y CB 2.153 40.443 38.460 -0.285 0.000 1.284 678 Y HN -0.237 nan 8.280 nan 0.000 0.466 679 M N 3.050 122.516 119.600 -0.224 0.000 2.562 679 M HA 0.693 5.173 4.480 -0.000 0.000 0.281 679 M C -2.090 174.021 176.300 -0.315 0.000 1.195 679 M CA -0.520 54.554 55.300 -0.378 0.000 0.888 679 M CB 1.792 33.985 32.600 -0.679 0.000 1.731 679 M HN 0.991 nan 8.290 nan 0.000 0.493 680 C N 1.386 120.498 119.300 -0.314 0.000 3.239 680 C HA 0.908 5.368 4.460 -0.000 0.000 0.329 680 C C -3.120 171.743 174.990 -0.211 0.000 1.252 680 C CA -1.160 57.723 59.018 -0.226 0.000 1.323 680 C CB 1.599 29.194 27.740 -0.243 0.000 1.663 680 C HN 0.691 nan 8.230 nan 0.000 0.487 681 P HA 0.583 nan 4.420 nan 0.000 0.274 681 P C -1.050 176.121 177.300 -0.215 0.000 1.246 681 P CA -0.407 62.611 63.100 -0.137 0.000 0.795 681 P CB 0.545 32.202 31.700 -0.071 0.000 1.006 682 L N 1.841 122.949 121.223 -0.191 0.000 2.639 682 L HA 0.370 4.710 4.340 -0.000 0.000 0.264 682 L C -1.296 175.530 176.870 -0.073 0.000 0.948 682 L CA -0.286 54.448 54.840 -0.178 0.000 0.912 682 L CB 1.257 43.247 42.059 -0.114 0.000 1.294 682 L HN 0.356 nan 8.230 nan 0.000 0.412 683 N N 2.975 121.666 118.700 -0.015 0.000 2.776 683 N HA 0.335 5.074 4.740 -0.000 0.000 0.245 683 N C -0.680 174.954 175.510 0.208 0.000 1.121 683 N CA -0.208 52.915 53.050 0.123 0.000 0.852 683 N CB 1.002 39.591 38.487 0.171 0.000 1.142 683 N HN 0.654 nan 8.380 nan 0.000 0.514 684 S N 1.306 117.100 115.700 0.156 0.000 2.766 684 S HA 0.347 4.817 4.470 -0.000 0.000 0.307 684 S C 0.682 175.317 174.600 0.058 0.000 1.121 684 S CA -0.603 57.674 58.200 0.129 0.000 0.980 684 S CB 1.581 64.867 63.200 0.144 0.000 1.159 684 S HN 0.242 nan 8.310 nan 0.000 0.546 685 D N 0.989 121.397 120.400 0.012 0.000 2.117 685 D HA 0.016 4.656 4.640 -0.000 0.000 0.198 685 D C 1.893 178.143 176.300 -0.084 0.000 0.982 685 D CA 1.694 55.679 54.000 -0.023 0.000 0.828 685 D CB -0.797 39.984 40.800 -0.031 0.000 0.967 685 D HN 0.769 nan 8.370 nan 0.000 0.464 686 G N -1.190 107.491 108.800 -0.199 0.000 2.551 686 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.216 686 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.216 686 G C 0.232 174.796 174.900 -0.559 0.000 1.137 686 G CA 0.096 44.931 45.100 -0.441 0.000 0.798 686 G HN 0.275 nan 8.290 nan 0.000 0.536 687 Y N 0.590 120.906 120.300 0.027 0.000 2.592 687 Y HA 0.332 4.881 4.550 -0.000 0.000 0.354 687 Y C -2.565 173.303 175.900 -0.054 0.000 1.063 687 Y CA -2.301 55.775 58.100 -0.039 0.000 1.205 687 Y CB 1.838 40.260 38.460 -0.064 0.000 1.106 687 Y HN -0.031 nan 8.280 nan 0.000 0.649 688 P HA 0.065 nan 4.420 nan 0.000 0.275 688 P C -0.138 177.177 177.300 0.025 0.000 1.228 688 P CA -0.077 63.056 63.100 0.055 0.000 0.786 688 P CB 0.540 32.273 31.700 0.055 0.000 0.927 689 D N -0.217 120.203 120.400 0.035 0.000 2.730 689 D HA -0.205 4.435 4.640 -0.000 0.000 0.227 689 D C -0.656 175.635 176.300 -0.016 0.000 1.196 689 D CA 0.916 54.930 54.000 0.023 0.000 0.620 689 D CB -2.100 38.725 40.800 0.042 0.000 1.012 689 D HN 0.145 nan 8.370 nan 0.000 0.411 690 S N -0.788 114.878 115.700 -0.058 0.000 2.677 690 S HA 0.840 5.310 4.470 -0.000 0.000 0.290 690 S C 0.320 174.831 174.600 -0.149 0.000 1.124 690 S CA -1.071 57.048 58.200 -0.135 0.000 1.017 690 S CB 1.218 64.302 63.200 -0.192 0.000 1.215 690 S HN 0.325 nan 8.310 nan 0.000 0.524 691 L N 0.246 121.342 121.223 -0.211 0.000 2.455 691 L HA 0.693 5.033 4.340 -0.000 0.000 0.264 691 L C -0.918 175.788 176.870 -0.274 0.000 0.968 691 L CA -0.902 53.779 54.840 -0.265 0.000 0.827 691 L CB 1.950 43.798 42.059 -0.352 0.000 1.317 691 L HN 0.729 nan 8.230 nan 0.000 0.407 692 A N 3.627 126.281 122.820 -0.276 0.000 2.258 692 A HA 0.830 5.150 4.320 -0.000 0.000 0.316 692 A C -1.090 176.322 177.584 -0.287 0.000 1.279 692 A CA -0.324 51.560 52.037 -0.256 0.000 0.876 692 A CB 0.664 19.536 19.000 -0.214 0.000 1.170 692 A HN 0.473 nan 8.150 nan 0.000 0.520 693 L N 1.874 122.941 121.223 -0.260 0.000 2.346 693 L HA 0.759 5.098 4.340 -0.000 0.000 0.276 693 L C 0.307 177.073 176.870 -0.173 0.000 1.006 693 L CA -0.009 54.672 54.840 -0.266 0.000 0.817 693 L CB 1.990 43.884 42.059 -0.275 0.000 1.272 693 L HN 0.771 nan 8.230 nan 0.000 0.421 694 A N 3.359 126.094 122.820 -0.142 0.000 2.319 694 A HA 0.700 5.020 4.320 -0.000 0.000 0.310 694 A C -0.578 176.987 177.584 -0.031 0.000 1.152 694 A CA -0.684 51.309 52.037 -0.074 0.000 0.783 694 A CB 0.583 19.543 19.000 -0.066 0.000 1.184 694 A HN 0.847 nan 8.150 nan 0.000 0.474 695 N N 0.991 119.678 118.700 -0.021 0.000 2.671 695 N HA 0.159 4.899 4.740 -0.000 0.000 0.303 695 N C 0.157 175.681 175.510 0.022 0.000 1.277 695 N CA -0.644 52.403 53.050 -0.005 0.000 0.933 695 N CB 0.702 39.182 38.487 -0.010 0.000 1.190 695 N HN 0.683 nan 8.380 nan 0.000 0.600 696 N N -1.163 117.554 118.700 0.029 0.000 2.617 696 N HA -0.091 4.648 4.740 -0.000 0.000 0.198 696 N C 0.211 175.748 175.510 0.045 0.000 1.317 696 N CA 0.315 53.393 53.050 0.046 0.000 0.892 696 N CB -0.043 38.470 38.487 0.044 0.000 1.041 696 N HN 0.627 nan 8.380 nan 0.000 0.450 697 S N -2.169 113.552 115.700 0.035 0.000 2.506 697 S HA 0.078 4.548 4.470 -0.000 0.000 0.255 697 S C -0.107 174.513 174.600 0.033 0.000 0.976 697 S CA -0.355 57.869 58.200 0.040 0.000 1.493 697 S CB 0.654 63.873 63.200 0.032 0.000 1.241 697 S HN 0.128 nan 8.310 nan 0.000 0.655 698 T N 2.446 117.010 114.554 0.016 0.000 2.900 698 T HA 0.679 5.028 4.350 -0.000 0.000 0.303 698 T C -2.043 172.646 174.700 -0.018 0.000 1.142 698 T CA -0.499 61.604 62.100 0.005 0.000 1.007 698 T CB 2.009 70.875 68.868 -0.003 0.000 1.156 698 T HN 0.325 nan 8.240 nan 0.000 0.490 699 L N 3.077 124.285 121.223 -0.024 0.000 2.322 699 L HA 0.844 5.184 4.340 -0.000 0.000 0.281 699 L C -0.415 176.410 176.870 -0.074 0.000 1.014 699 L CA 0.113 54.919 54.840 -0.057 0.000 0.815 699 L CB 1.336 43.370 42.059 -0.042 0.000 1.247 699 L HN 0.897 nan 8.230 nan 0.000 0.421 700 T N 3.448 117.935 114.554 -0.111 0.000 2.916 700 T HA 0.719 5.069 4.350 -0.000 0.000 0.305 700 T C -0.808 173.781 174.700 -0.185 0.000 1.119 700 T CA -0.706 61.320 62.100 -0.124 0.000 1.008 700 T CB 1.634 70.448 68.868 -0.090 0.000 1.129 700 T HN 0.362 nan 8.240 nan 0.000 0.480 701 I N 1.323 121.758 120.570 -0.225 0.000 2.498 701 I HA 0.852 5.021 4.170 -0.000 0.000 0.290 701 I C 0.590 176.586 176.117 -0.202 0.000 1.032 701 I CA -0.298 60.814 61.300 -0.314 0.000 1.073 701 I CB 1.033 38.657 38.000 -0.627 0.000 1.251 701 I HN 1.180 nan 8.210 nan 0.000 0.426 702 G N 4.274 112.959 108.800 -0.192 0.000 2.490 702 G HA2 0.689 4.649 3.960 -0.000 0.000 0.308 702 G HA3 0.689 4.649 3.960 -0.000 0.000 0.308 702 G C -1.384 173.456 174.900 -0.099 0.000 1.286 702 G CA -0.330 44.733 45.100 -0.061 0.000 0.825 702 G HN 0.525 nan 8.290 nan 0.000 0.479 703 T N -0.363 114.209 114.554 0.031 0.000 2.887 703 T HA 0.687 5.037 4.350 -0.000 0.000 0.292 703 T C 0.313 175.044 174.700 0.052 0.000 1.087 703 T CA -0.391 61.724 62.100 0.025 0.000 1.009 703 T CB 1.669 70.586 68.868 0.082 0.000 1.203 703 T HN 1.093 nan 8.240 nan 0.000 0.518 704 I N -0.918 119.679 120.570 0.045 0.000 3.078 704 I HA 0.639 4.809 4.170 -0.000 0.000 0.318 704 I C -0.282 175.902 176.117 0.112 0.000 1.016 704 I CA -0.869 60.451 61.300 0.032 0.000 1.130 704 I CB 0.941 38.970 38.000 0.049 0.000 1.397 704 I HN 0.667 nan 8.210 nan 0.000 0.570 705 D N 0.165 120.610 120.400 0.075 0.000 2.559 705 D HA 0.164 4.804 4.640 -0.000 0.000 0.234 705 D C 0.398 176.730 176.300 0.053 0.000 1.226 705 D CA -0.464 53.618 54.000 0.138 0.000 0.830 705 D CB -0.084 40.838 40.800 0.204 0.000 1.028 705 D HN 0.645 nan 8.370 nan 0.000 0.492 706 E N 0.000 120.214 120.200 0.023 0.000 2.725 706 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 706 E CA 0.000 56.373 56.400 -0.044 0.000 0.976 706 E CB 0.000 29.674 29.700 -0.044 0.000 0.812 706 E HN 0.000 nan 8.360 nan 0.000 0.440