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 2wct_1_C DATA FIRST_RESID 389 DATA SEQUENCE KIKACIDXXX XXLEETKFLT NKLLLFADIN GKLYHDSQNM LRGEDMSFLE DATA SEQUENCE KDAPYMVGDV ITSGDITCVV IPSKKAGGTT EMLSRALKKV PVDEYITTYP DATA SEQUENCE GQGcAGYTLE EAKTALKKCK SAFYVLPSXX XXXXXEILGT VSWNLREMLA DATA SEQUENCE HAEETRKLMP ICMDVRAIMA TIQRKYKGIK IQEGIVDYGV RFFFYTSKEP DATA SEQUENCE VASIITKLNS LNEPLVTMPI GYVTHGFNLE EAARcMRSLR APAVVSVSSP DATA SEQUENCE DAVTTYNGYL TSSS 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 389 K HA 0.000 nan 4.320 nan 0.000 0.191 389 K C 0.000 176.672 176.600 0.121 0.000 0.988 389 K CA 0.000 56.342 56.287 0.092 0.000 0.838 389 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 390 I N 3.806 124.455 120.570 0.131 0.000 2.389 390 I HA -0.015 4.155 4.170 -0.000 0.000 0.295 390 I C 1.407 177.508 176.117 -0.027 0.000 1.117 390 I CA -0.050 61.307 61.300 0.094 0.000 1.317 390 I CB 0.442 38.498 38.000 0.094 0.000 1.431 390 I HN 0.560 nan 8.210 nan 0.000 0.521 391 K N 5.442 125.749 120.400 -0.155 0.000 2.025 391 K HA 0.091 4.411 4.320 -0.000 0.000 0.207 391 K C 0.447 176.928 176.600 -0.197 0.000 1.049 391 K CA 1.194 57.325 56.287 -0.260 0.000 0.933 391 K CB 0.234 32.408 32.500 -0.543 0.000 0.714 391 K HN 0.755 nan 8.250 nan 0.000 0.438 392 A N -1.708 120.987 122.820 -0.209 0.000 2.610 392 A HA 0.512 4.832 4.320 -0.000 0.000 0.291 392 A C -1.627 175.994 177.584 0.061 0.000 1.086 392 A CA -0.697 51.336 52.037 -0.007 0.000 0.677 392 A CB 1.320 20.405 19.000 0.142 0.000 1.278 392 A HN 0.183 nan 8.150 nan 0.000 0.414 393 C N 1.622 120.979 119.300 0.096 0.000 2.340 393 C HA 0.696 5.156 4.460 -0.000 0.000 0.323 393 C C -0.360 174.694 174.990 0.107 0.000 1.260 393 C CA -0.660 58.417 59.018 0.098 0.000 1.464 393 C CB -1.047 26.757 27.740 0.107 0.000 2.156 393 C HN 0.661 nan 8.230 nan 0.000 0.476 394 I N 6.661 127.292 120.570 0.102 0.000 2.598 394 I HA 0.207 4.377 4.170 -0.000 0.000 0.284 394 I C 0.269 176.427 176.117 0.068 0.000 1.140 394 I CA 1.356 62.705 61.300 0.083 0.000 1.420 394 I CB 0.407 38.445 38.000 0.063 0.000 1.387 394 I HN 0.753 nan 8.210 nan 0.000 0.553 402 E N 0.713 120.824 120.200 -0.149 0.000 2.150 402 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 402 E C 1.476 177.840 176.600 -0.393 0.000 0.985 402 E CA 1.553 57.810 56.400 -0.237 0.000 0.814 402 E CB -0.132 29.473 29.700 -0.157 0.000 0.752 402 E HN 0.768 nan 8.360 nan 0.000 0.466 403 E N 1.077 121.143 120.200 -0.223 0.000 2.107 403 E HA -0.118 4.232 4.350 -0.000 0.000 0.191 403 E C 1.953 178.458 176.600 -0.158 0.000 0.982 403 E CA 1.721 58.041 56.400 -0.133 0.000 0.809 403 E CB 0.074 29.777 29.700 0.006 0.000 0.756 403 E HN 0.373 nan 8.360 nan 0.000 0.459 404 T N -1.347 113.106 114.554 -0.168 0.000 2.995 404 T HA -0.003 4.347 4.350 -0.000 0.000 0.269 404 T C 1.616 176.176 174.700 -0.233 0.000 1.091 404 T CA 0.521 62.518 62.100 -0.171 0.000 1.128 404 T CB -0.091 68.696 68.868 -0.135 0.000 0.891 404 T HN 0.031 nan 8.240 nan 0.000 0.492 405 K N 0.049 120.256 120.400 -0.322 0.000 2.360 405 K HA 0.028 4.348 4.320 -0.000 0.000 0.201 405 K C 1.356 177.802 176.600 -0.257 0.000 1.046 405 K CA 0.886 56.984 56.287 -0.314 0.000 0.945 405 K CB -0.297 31.996 32.500 -0.345 0.000 0.750 405 K HN 0.371 nan 8.250 nan 0.000 0.464 406 F N 0.446 120.336 119.950 -0.099 0.000 2.259 406 F HA -0.101 4.426 4.527 -0.000 0.000 0.298 406 F C 1.938 177.665 175.800 -0.121 0.000 1.088 406 F CA 0.545 58.490 58.000 -0.092 0.000 1.358 406 F CB -0.311 38.644 39.000 -0.076 0.000 1.040 406 F HN -0.032 nan 8.300 nan 0.000 0.505 407 L N -0.871 120.340 121.223 -0.020 0.000 2.217 407 L HA 0.027 4.367 4.340 -0.000 0.000 0.211 407 L C 0.671 177.433 176.870 -0.180 0.000 1.107 407 L CA 1.643 56.380 54.840 -0.173 0.000 0.783 407 L CB -0.819 40.972 42.059 -0.446 0.000 0.919 407 L HN 0.335 nan 8.230 nan 0.000 0.442 408 T N -1.970 112.493 114.554 -0.153 0.000 3.041 408 T HA 0.227 4.577 4.350 -0.000 0.000 0.359 408 T C -0.284 174.350 174.700 -0.110 0.000 1.846 408 T CA -0.048 61.988 62.100 -0.107 0.000 1.066 408 T CB 0.570 69.390 68.868 -0.079 0.000 1.774 408 T HN 0.300 nan 8.240 nan 0.000 0.509 409 N N 0.961 119.607 118.700 -0.089 0.000 2.273 409 N HA -0.113 4.627 4.740 -0.000 0.000 0.252 409 N C -1.143 174.324 175.510 -0.072 0.000 0.654 409 N CA -0.051 52.951 53.050 -0.080 0.000 1.727 409 N CB -0.642 37.792 38.487 -0.088 0.000 1.907 409 N HN 0.776 nan 8.380 nan 0.000 0.320 410 K N 1.776 122.118 120.400 -0.096 0.000 2.270 410 K HA 0.501 4.821 4.320 -0.000 0.000 0.276 410 K C -0.381 176.262 176.600 0.071 0.000 1.023 410 K CA 0.147 56.397 56.287 -0.062 0.000 0.955 410 K CB 0.666 33.010 32.500 -0.259 0.000 0.975 410 K HN 0.262 nan 8.250 nan 0.000 0.471 411 L N 3.091 124.394 121.223 0.134 0.000 2.346 411 L HA 0.455 4.795 4.340 -0.000 0.000 0.274 411 L C -0.924 176.024 176.870 0.130 0.000 1.007 411 L CA -1.240 53.678 54.840 0.131 0.000 0.818 411 L CB 1.252 43.328 42.059 0.029 0.000 1.284 411 L HN 0.356 nan 8.230 nan 0.000 0.424 412 L N 3.975 125.194 121.223 -0.007 0.000 2.295 412 L HA 0.532 4.872 4.340 -0.000 0.000 0.281 412 L C -0.705 175.781 176.870 -0.640 0.000 1.018 412 L CA 0.064 54.711 54.840 -0.322 0.000 0.841 412 L CB 0.849 42.650 42.059 -0.430 0.000 1.218 412 L HN 0.415 nan 8.230 nan 0.000 0.424 413 L N 4.230 125.119 121.223 -0.557 0.000 2.344 413 L HA 0.592 4.932 4.340 -0.000 0.000 0.272 413 L C -0.940 175.509 176.870 -0.700 0.000 1.035 413 L CA -0.634 53.865 54.840 -0.567 0.000 0.807 413 L CB 1.324 43.264 42.059 -0.199 0.000 1.237 413 L HN 0.339 nan 8.230 nan 0.000 0.442 414 F N 0.584 120.507 119.950 -0.045 0.000 2.495 414 F HA 0.789 5.316 4.527 -0.000 0.000 0.327 414 F C 0.296 176.194 175.800 0.164 0.000 1.103 414 F CA -0.608 57.349 58.000 -0.070 0.000 0.949 414 F CB 1.835 40.641 39.000 -0.324 0.000 1.142 414 F HN 0.457 nan 8.300 nan 0.000 0.457 415 A N 1.367 124.400 122.820 0.355 0.000 2.485 415 A HA 0.773 5.093 4.320 -0.000 0.000 0.292 415 A C -1.258 176.557 177.584 0.386 0.000 1.147 415 A CA -0.769 51.475 52.037 0.345 0.000 0.750 415 A CB 1.211 20.271 19.000 0.102 0.000 1.331 415 A HN 0.746 nan 8.150 nan 0.000 0.419 416 D N -0.599 119.941 120.400 0.233 0.000 2.529 416 D HA 0.412 5.052 4.640 -0.000 0.000 0.273 416 D C 1.051 177.445 176.300 0.157 0.000 1.197 416 D CA -0.660 53.449 54.000 0.182 0.000 1.070 416 D CB 0.270 41.091 40.800 0.036 0.000 1.134 416 D HN 0.155 nan 8.370 nan 0.000 0.590 417 I N 0.152 120.803 120.570 0.136 0.000 2.163 417 I HA -0.243 3.927 4.170 -0.000 0.000 0.243 417 I C 1.642 177.851 176.117 0.153 0.000 1.085 417 I CA 1.296 62.682 61.300 0.143 0.000 1.347 417 I CB -1.190 36.869 38.000 0.098 0.000 1.044 417 I HN 0.444 nan 8.210 nan 0.000 0.408 418 N N 0.745 119.505 118.700 0.100 0.000 2.223 418 N HA -0.117 4.623 4.740 -0.000 0.000 0.185 418 N C 1.638 177.220 175.510 0.120 0.000 1.016 418 N CA 1.564 54.658 53.050 0.074 0.000 0.863 418 N CB 0.062 38.569 38.487 0.035 0.000 0.983 418 N HN 0.560 nan 8.380 nan 0.000 0.429 419 G N 0.396 109.295 108.800 0.164 0.000 2.192 419 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.193 419 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.193 419 G C -0.007 174.933 174.900 0.067 0.000 0.999 419 G CA -0.360 44.851 45.100 0.185 0.000 0.659 419 G HN 0.271 nan 8.290 nan 0.000 0.503 420 K N 1.388 121.812 120.400 0.040 0.000 2.339 420 K HA 0.498 4.818 4.320 -0.000 0.000 0.286 420 K C 0.748 177.357 176.600 0.015 0.000 1.050 420 K CA -0.503 55.787 56.287 0.005 0.000 0.956 420 K CB 0.262 32.751 32.500 -0.020 0.000 0.990 420 K HN 0.290 nan 8.250 nan 0.000 0.475 421 L N 4.329 125.568 121.223 0.027 0.000 2.452 421 L HA 0.075 4.415 4.340 -0.000 0.000 0.267 421 L C 0.272 177.213 176.870 0.118 0.000 1.188 421 L CA -0.430 54.469 54.840 0.098 0.000 0.821 421 L CB 0.079 42.172 42.059 0.057 0.000 1.102 421 L HN 0.525 nan 8.230 nan 0.000 0.470 422 Y N 1.268 121.624 120.300 0.094 0.000 2.379 422 Y HA -0.066 4.484 4.550 -0.000 0.000 0.337 422 Y C 1.637 177.615 175.900 0.129 0.000 1.238 422 Y CA 0.344 58.523 58.100 0.131 0.000 1.405 422 Y CB 0.223 38.790 38.460 0.178 0.000 1.310 422 Y HN 0.487 nan 8.280 nan 0.000 0.569 423 H N 1.040 120.210 119.070 0.167 0.000 2.319 423 H HA -0.229 4.326 4.556 -0.000 0.000 0.297 423 H C 1.097 176.496 175.328 0.119 0.000 1.097 423 H CA 2.426 58.537 56.048 0.105 0.000 1.285 423 H CB 0.271 30.078 29.762 0.075 0.000 1.368 423 H HN 0.787 nan 8.280 nan 0.000 0.495 424 D N -0.426 120.114 120.400 0.233 0.000 2.144 424 D HA -0.086 4.554 4.640 -0.000 0.000 0.199 424 D C 2.284 178.640 176.300 0.093 0.000 0.984 424 D CA 1.002 55.093 54.000 0.152 0.000 0.834 424 D CB -0.158 40.764 40.800 0.203 0.000 0.955 424 D HN 0.239 nan 8.370 nan 0.000 0.465 425 S N -0.042 115.740 115.700 0.138 0.000 2.461 425 S HA -0.101 4.369 4.470 -0.000 0.000 0.228 425 S C 1.772 176.383 174.600 0.018 0.000 1.005 425 S CA 0.383 58.622 58.200 0.065 0.000 0.942 425 S CB 0.132 63.380 63.200 0.081 0.000 0.776 425 S HN 0.155 nan 8.310 nan 0.000 0.514 426 Q N 2.146 121.951 119.800 0.009 0.000 2.172 426 Q HA 0.060 4.400 4.340 -0.000 0.000 0.200 426 Q C 1.515 177.475 176.000 -0.067 0.000 0.964 426 Q CA 1.174 56.956 55.803 -0.035 0.000 0.855 426 Q CB -0.153 28.549 28.738 -0.059 0.000 0.918 426 Q HN 0.328 nan 8.270 nan 0.000 0.444 427 N N -0.640 118.002 118.700 -0.096 0.000 2.396 427 N HA -0.066 4.674 4.740 -0.000 0.000 0.180 427 N C 1.254 176.735 175.510 -0.048 0.000 1.028 427 N CA 0.880 53.877 53.050 -0.087 0.000 0.893 427 N CB -0.076 38.350 38.487 -0.101 0.000 0.967 427 N HN 0.370 nan 8.380 nan 0.000 0.440 428 M N 0.345 119.924 119.600 -0.035 0.000 2.460 428 M HA 0.010 4.489 4.480 -0.000 0.000 0.263 428 M C 0.170 176.453 176.300 -0.029 0.000 1.071 428 M CA 0.504 55.786 55.300 -0.030 0.000 1.096 428 M CB 0.032 32.615 32.600 -0.029 0.000 1.408 428 M HN 0.000 nan 8.290 nan 0.000 0.463 429 L N 0.848 122.056 121.223 -0.025 0.000 2.417 429 L HA 0.119 4.459 4.340 -0.000 0.000 0.268 429 L C 0.606 177.464 176.870 -0.019 0.000 1.158 429 L CA -0.159 54.672 54.840 -0.015 0.000 0.819 429 L CB 0.393 42.448 42.059 -0.006 0.000 1.112 429 L HN 0.091 nan 8.230 nan 0.000 0.458 430 R N 2.410 122.901 120.500 -0.015 0.000 2.835 430 R HA 0.215 4.555 4.340 -0.000 0.000 0.290 430 R C 0.376 176.670 176.300 -0.009 0.000 1.410 430 R CA -0.057 56.032 56.100 -0.018 0.000 1.590 430 R CB 0.884 31.166 30.300 -0.030 0.000 1.288 430 R HN 0.959 nan 8.270 nan 0.000 0.637 431 G N 1.624 110.422 108.800 -0.003 0.000 2.295 431 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.287 431 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.287 431 G C -0.152 174.757 174.900 0.015 0.000 1.055 431 G CA 0.361 45.464 45.100 0.005 0.000 0.922 431 G HN 0.407 nan 8.290 nan 0.000 0.503 432 E N -0.378 119.838 120.200 0.027 0.000 2.318 432 E HA 0.445 4.795 4.350 -0.000 0.000 0.265 432 E C 0.119 176.765 176.600 0.078 0.000 1.069 432 E CA -0.655 55.773 56.400 0.048 0.000 0.893 432 E CB 0.797 30.531 29.700 0.058 0.000 1.076 432 E HN 0.236 nan 8.360 nan 0.000 0.414 433 D N 1.687 122.147 120.400 0.100 0.000 2.348 433 D HA -0.009 4.631 4.640 -0.000 0.000 0.259 433 D C -0.269 176.181 176.300 0.251 0.000 1.296 433 D CA 0.156 54.237 54.000 0.135 0.000 0.931 433 D CB 0.384 41.254 40.800 0.116 0.000 1.067 433 D HN 0.200 nan 8.370 nan 0.000 0.503 434 M N 2.616 122.298 119.600 0.136 0.000 2.738 434 M HA 0.083 4.563 4.480 -0.000 0.000 0.295 434 M C 1.111 177.362 176.300 -0.082 0.000 1.266 434 M CA 0.040 55.346 55.300 0.010 0.000 0.985 434 M CB -0.110 32.463 32.600 -0.045 0.000 1.365 434 M HN 0.248 nan 8.290 nan 0.000 0.492 435 S N 0.649 116.387 115.700 0.063 0.000 2.446 435 S HA -0.039 4.430 4.470 -0.000 0.000 0.225 435 S C 1.516 176.151 174.600 0.058 0.000 1.016 435 S CA 0.469 58.698 58.200 0.049 0.000 0.943 435 S CB -0.259 62.994 63.200 0.087 0.000 0.786 435 S HN 0.664 nan 8.310 nan 0.000 0.508 436 F N 1.133 121.108 119.950 0.042 0.000 2.269 436 F HA 0.108 4.635 4.527 -0.000 0.000 0.301 436 F C 1.631 177.488 175.800 0.094 0.000 1.082 436 F CA 0.405 58.438 58.000 0.055 0.000 1.360 436 F CB -0.581 38.443 39.000 0.039 0.000 1.041 436 F HN 0.091 nan 8.300 nan 0.000 0.512 437 L N 0.487 121.310 121.223 -0.667 0.000 2.240 437 L HA 0.056 4.396 4.340 -0.000 0.000 0.211 437 L C 2.105 178.974 176.870 -0.002 0.000 1.106 437 L CA 1.473 56.065 54.840 -0.412 0.000 0.793 437 L CB -0.757 40.929 42.059 -0.622 0.000 0.927 437 L HN 0.170 nan 8.230 nan 0.000 0.446 438 E N -1.254 118.921 120.200 -0.041 0.000 2.447 438 E HA -0.083 4.267 4.350 -0.000 0.000 0.195 438 E C 1.878 178.482 176.600 0.008 0.000 1.028 438 E CA 0.275 56.678 56.400 0.005 0.000 0.876 438 E CB 0.228 29.919 29.700 -0.016 0.000 0.885 438 E HN 0.103 nan 8.360 nan 0.000 0.500 439 K N 0.145 120.567 120.400 0.037 0.000 2.288 439 K HA -0.040 4.280 4.320 -0.000 0.000 0.201 439 K C 0.117 176.726 176.600 0.016 0.000 1.048 439 K CA 1.251 57.562 56.287 0.041 0.000 0.956 439 K CB 0.259 32.810 32.500 0.085 0.000 0.746 439 K HN 0.080 nan 8.250 nan 0.000 0.461 440 D N -0.890 119.516 120.400 0.011 0.000 2.513 440 D HA 0.189 4.828 4.640 -0.000 0.000 0.222 440 D C -0.781 175.143 176.300 -0.627 0.000 1.210 440 D CA -0.114 53.810 54.000 -0.126 0.000 0.825 440 D CB 0.866 41.721 40.800 0.092 0.000 1.037 440 D HN 0.114 nan 8.370 nan 0.000 0.506 441 A N 2.014 124.509 122.820 -0.542 0.000 2.407 441 A HA 0.488 4.808 4.320 -0.000 0.000 0.248 441 A C -1.842 175.521 177.584 -0.367 0.000 1.082 441 A CA -0.820 50.837 52.037 -0.632 0.000 0.785 441 A CB -0.014 18.873 19.000 -0.189 0.000 1.020 441 A HN 0.009 nan 8.150 nan 0.000 0.489 442 P HA 0.499 nan 4.420 nan 0.000 0.279 442 P C -1.312 175.765 177.300 -0.373 0.000 1.252 442 P CA -0.020 62.923 63.100 -0.261 0.000 0.811 442 P CB 0.454 32.099 31.700 -0.091 0.000 1.035 443 Y N -0.704 119.609 120.300 0.022 0.000 2.587 443 Y HA 0.530 5.079 4.550 -0.000 0.000 0.337 443 Y C 0.955 176.876 175.900 0.034 0.000 1.065 443 Y CA -1.026 57.092 58.100 0.029 0.000 1.126 443 Y CB 1.393 39.874 38.460 0.034 0.000 1.279 443 Y HN 0.160 nan 8.280 nan 0.000 0.489 444 M N 0.494 120.226 119.600 0.220 0.000 2.471 444 M HA 0.414 4.893 4.480 -0.000 0.000 0.309 444 M C -0.816 175.561 176.300 0.128 0.000 1.186 444 M CA -0.865 54.516 55.300 0.135 0.000 1.008 444 M CB 1.283 33.943 32.600 0.099 0.000 1.551 444 M HN 0.278 nan 8.290 nan 0.000 0.477 445 V N 2.209 122.181 119.914 0.097 0.000 2.485 445 V HA 0.282 4.402 4.120 -0.000 0.000 0.287 445 V C 0.963 177.096 176.094 0.064 0.000 1.022 445 V CA 1.552 63.901 62.300 0.082 0.000 1.067 445 V CB 0.064 31.932 31.823 0.075 0.000 0.967 445 V HN 1.129 nan 8.190 nan 0.000 0.479 446 G N 4.088 112.920 108.800 0.053 0.000 2.179 446 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.220 446 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.220 446 G C -0.162 174.760 174.900 0.036 0.000 0.990 446 G CA -0.188 44.935 45.100 0.038 0.000 0.646 446 G HN 0.658 nan 8.290 nan 0.000 0.517 447 D N 0.699 121.124 120.400 0.042 0.000 2.348 447 D HA 0.467 5.107 4.640 -0.000 0.000 0.253 447 D C 0.425 176.700 176.300 -0.041 0.000 1.161 447 D CA 0.192 54.212 54.000 0.032 0.000 0.876 447 D CB 1.700 42.560 40.800 0.100 0.000 1.160 447 D HN 0.151 nan 8.370 nan 0.000 0.459 448 V N 4.334 124.240 119.914 -0.014 0.000 2.370 448 V HA 0.391 4.511 4.120 -0.000 0.000 0.283 448 V C 0.201 176.289 176.094 -0.010 0.000 1.023 448 V CA -0.699 61.587 62.300 -0.023 0.000 0.857 448 V CB 1.082 32.907 31.823 0.004 0.000 0.985 448 V HN 0.299 nan 8.190 nan 0.000 0.443 449 I N 4.188 124.743 120.570 -0.024 0.000 2.406 449 I HA 0.584 4.754 4.170 -0.000 0.000 0.290 449 I C 0.124 176.327 176.117 0.144 0.000 0.999 449 I CA 0.062 61.403 61.300 0.067 0.000 1.124 449 I CB 2.164 40.176 38.000 0.019 0.000 1.289 449 I HN 0.554 nan 8.210 nan 0.000 0.441 450 T N 2.951 117.570 114.554 0.109 0.000 2.861 450 T HA 0.509 4.859 4.350 -0.000 0.000 0.287 450 T C -0.374 174.222 174.700 -0.173 0.000 1.003 450 T CA -0.841 61.266 62.100 0.011 0.000 0.977 450 T CB 1.632 70.507 68.868 0.012 0.000 0.996 450 T HN 0.445 nan 8.240 nan 0.000 0.448 451 S N 2.025 117.478 115.700 -0.412 0.000 2.279 451 S HA 0.579 5.049 4.470 -0.000 0.000 0.176 451 S C 0.855 175.234 174.600 -0.368 0.000 1.554 451 S CA 0.418 58.241 58.200 -0.627 0.000 1.242 451 S CB -0.646 61.596 63.200 -1.596 0.000 1.163 451 S HN 1.383 nan 8.310 nan 0.000 0.449 452 G N 4.391 113.067 108.800 -0.207 0.000 2.609 452 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.288 452 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.288 452 G C 0.390 175.232 174.900 -0.095 0.000 1.211 452 G CA 0.661 45.682 45.100 -0.132 0.000 0.963 452 G HN 0.563 nan 8.290 nan 0.000 0.541 453 D N 0.884 121.235 120.400 -0.083 0.000 2.271 453 D HA 0.176 4.816 4.640 -0.000 0.000 0.206 453 D C 1.439 177.732 176.300 -0.011 0.000 0.967 453 D CA 0.332 54.303 54.000 -0.049 0.000 0.867 453 D CB 0.056 40.826 40.800 -0.051 0.000 0.960 453 D HN 0.454 nan 8.370 nan 0.000 0.509 454 I N 1.493 122.044 120.570 -0.032 0.000 2.505 454 I HA 0.007 4.177 4.170 -0.000 0.000 0.287 454 I C 0.036 176.184 176.117 0.051 0.000 1.104 454 I CA 0.590 61.905 61.300 0.024 0.000 1.387 454 I CB 0.687 38.726 38.000 0.065 0.000 1.404 454 I HN -0.282 nan 8.210 nan 0.000 0.528 455 T N 5.288 119.890 114.554 0.081 0.000 2.812 455 T HA 0.485 4.835 4.350 -0.000 0.000 0.282 455 T C -0.659 174.027 174.700 -0.022 0.000 0.990 455 T CA -0.522 61.617 62.100 0.065 0.000 0.960 455 T CB 0.938 69.883 68.868 0.129 0.000 0.948 455 T HN 0.488 nan 8.240 nan 0.000 0.438 456 C N 2.629 121.924 119.300 -0.008 0.000 2.455 456 C HA 0.848 5.308 4.460 -0.000 0.000 0.320 456 C C 0.072 175.001 174.990 -0.100 0.000 1.226 456 C CA -0.865 58.102 59.018 -0.085 0.000 1.569 456 C CB 1.093 28.795 27.740 -0.064 0.000 2.200 456 C HN 0.780 nan 8.230 nan 0.000 0.491 457 V N 3.830 123.690 119.914 -0.089 0.000 2.588 457 V HA 0.580 4.700 4.120 -0.000 0.000 0.304 457 V C -0.595 175.522 176.094 0.038 0.000 1.042 457 V CA -0.286 62.000 62.300 -0.024 0.000 0.877 457 V CB 2.093 33.926 31.823 0.015 0.000 0.996 457 V HN 0.736 nan 8.190 nan 0.000 0.425 458 V N 8.282 128.198 119.914 0.004 0.000 2.405 458 V HA 0.325 4.444 4.120 -0.000 0.000 0.264 458 V C 0.337 176.480 176.094 0.082 0.000 1.048 458 V CA 0.036 62.372 62.300 0.061 0.000 0.966 458 V CB 0.657 32.510 31.823 0.050 0.000 1.015 458 V HN 0.742 nan 8.190 nan 0.000 0.477 459 I N 5.006 125.638 120.570 0.103 0.000 2.676 459 I HA 0.717 4.887 4.170 -0.000 0.000 0.309 459 I C -2.301 173.882 176.117 0.110 0.000 0.990 459 I CA -2.588 58.731 61.300 0.031 0.000 1.168 459 I CB 1.602 39.505 38.000 -0.162 0.000 1.343 459 I HN 0.329 nan 8.210 nan 0.000 0.482 460 P HA 0.098 nan 4.420 nan 0.000 0.274 460 P C -0.725 176.738 177.300 0.272 0.000 1.231 460 P CA -0.338 62.866 63.100 0.173 0.000 0.790 460 P CB 1.272 33.070 31.700 0.164 0.000 0.951 461 S N 0.921 116.734 115.700 0.188 0.000 2.438 461 S HA 0.141 4.611 4.470 -0.000 0.000 0.293 461 S C 1.200 175.779 174.600 -0.035 0.000 1.141 461 S CA -0.631 57.651 58.200 0.137 0.000 1.080 461 S CB 0.136 63.402 63.200 0.109 0.000 0.978 461 S HN 0.395 nan 8.310 nan 0.000 0.479 462 K N 3.879 124.104 120.400 -0.292 0.000 2.097 462 K HA -0.093 4.227 4.320 -0.000 0.000 0.205 462 K C 1.822 178.297 176.600 -0.208 0.000 1.050 462 K CA 1.477 57.477 56.287 -0.479 0.000 0.938 462 K CB -0.056 31.853 32.500 -0.985 0.000 0.718 462 K HN 0.737 nan 8.250 nan 0.000 0.442 463 K N -0.711 119.613 120.400 -0.126 0.000 2.283 463 K HA -0.028 4.292 4.320 -0.000 0.000 0.202 463 K C 1.429 178.014 176.600 -0.025 0.000 1.048 463 K CA 1.287 57.545 56.287 -0.048 0.000 0.948 463 K CB 0.052 32.542 32.500 -0.017 0.000 0.742 463 K HN 0.023 nan 8.250 nan 0.000 0.458 464 A N 0.704 123.510 122.820 -0.022 0.000 2.345 464 A HA 0.445 4.765 4.320 -0.000 0.000 0.225 464 A C 1.405 178.986 177.584 -0.004 0.000 1.243 464 A CA 0.195 52.231 52.037 -0.002 0.000 0.875 464 A CB -0.117 18.893 19.000 0.017 0.000 0.929 464 A HN 0.522 nan 8.150 nan 0.000 0.502 465 G N -1.567 107.218 108.800 -0.025 0.000 2.184 465 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.206 465 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.206 465 G C 0.768 175.660 174.900 -0.013 0.000 0.995 465 G CA 0.020 45.109 45.100 -0.019 0.000 0.651 465 G HN 1.410 nan 8.290 nan 0.000 0.511 466 G N 0.752 109.545 108.800 -0.012 0.000 2.414 466 G HA2 0.542 4.502 3.960 -0.000 0.000 0.236 466 G HA3 0.542 4.502 3.960 -0.000 0.000 0.236 466 G C 0.595 175.536 174.900 0.069 0.000 1.293 466 G CA 1.347 46.481 45.100 0.057 0.000 0.869 466 G HN 1.397 nan 8.290 nan 0.000 0.556 467 T N -1.167 113.476 114.554 0.149 0.000 2.948 467 T HA 0.463 4.813 4.350 -0.000 0.000 0.285 467 T C 1.524 176.383 174.700 0.265 0.000 1.019 467 T CA -0.026 62.171 62.100 0.162 0.000 1.013 467 T CB 1.490 70.407 68.868 0.082 0.000 1.117 467 T HN 0.278 nan 8.240 nan 0.000 0.533 468 T N 0.824 115.500 114.554 0.204 0.000 2.788 468 T HA -0.072 4.277 4.350 -0.000 0.000 0.268 468 T C 1.640 176.340 174.700 -0.000 0.000 1.044 468 T CA 1.592 63.749 62.100 0.095 0.000 1.139 468 T CB -0.378 68.530 68.868 0.066 0.000 0.867 468 T HN 0.724 nan 8.240 nan 0.000 0.454 469 E N 1.037 121.251 120.200 0.024 0.000 2.106 469 E HA 0.048 4.397 4.350 -0.000 0.000 0.192 469 E C 2.116 178.717 176.600 0.001 0.000 0.984 469 E CA 0.851 57.255 56.400 0.007 0.000 0.806 469 E CB -0.377 29.334 29.700 0.018 0.000 0.750 469 E HN 0.443 nan 8.360 nan 0.000 0.458 470 M N -0.280 119.334 119.600 0.024 0.000 2.132 470 M HA -0.097 4.383 4.480 -0.000 0.000 0.263 470 M C 2.075 178.366 176.300 -0.014 0.000 1.065 470 M CA 0.922 56.238 55.300 0.026 0.000 1.122 470 M CB -0.083 32.557 32.600 0.066 0.000 1.365 470 M HN 0.169 nan 8.290 nan 0.000 0.411 471 L N -0.785 120.395 121.223 -0.072 0.000 2.027 471 L HA -0.113 4.227 4.340 -0.000 0.000 0.206 471 L C 2.467 179.231 176.870 -0.175 0.000 1.074 471 L CA 1.731 56.442 54.840 -0.215 0.000 0.745 471 L CB -0.686 41.037 42.059 -0.559 0.000 0.898 471 L HN 0.119 nan 8.230 nan 0.000 0.433 472 S N -0.839 114.779 115.700 -0.136 0.000 2.399 472 S HA -0.223 4.247 4.470 -0.000 0.000 0.231 472 S C 2.227 176.802 174.600 -0.043 0.000 1.022 472 S CA 1.440 59.588 58.200 -0.087 0.000 0.983 472 S CB -0.298 62.866 63.200 -0.060 0.000 0.803 472 S HN 0.472 nan 8.310 nan 0.000 0.480 473 R N 0.184 120.665 120.500 -0.031 0.000 2.115 473 R HA 0.092 4.432 4.340 -0.000 0.000 0.226 473 R C 2.257 178.554 176.300 -0.005 0.000 1.100 473 R CA 1.117 57.212 56.100 -0.009 0.000 0.980 473 R CB -0.357 29.944 30.300 0.001 0.000 0.875 473 R HN 0.391 nan 8.270 nan 0.000 0.445 474 A N 0.260 123.070 122.820 -0.018 0.000 1.968 474 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 474 A C 1.869 179.449 177.584 -0.006 0.000 1.169 474 A CA 0.781 52.813 52.037 -0.008 0.000 0.638 474 A CB -0.207 18.784 19.000 -0.015 0.000 0.812 474 A HN 0.256 nan 8.150 nan 0.000 0.446 475 L N -0.445 120.764 121.223 -0.023 0.000 2.217 475 L HA -0.034 4.306 4.340 -0.000 0.000 0.211 475 L C 2.137 179.030 176.870 0.037 0.000 1.107 475 L CA 1.541 56.383 54.840 0.004 0.000 0.783 475 L CB -0.226 41.815 42.059 -0.030 0.000 0.919 475 L HN 0.263 nan 8.230 nan 0.000 0.442 476 K N -0.750 119.665 120.400 0.025 0.000 2.439 476 K HA -0.068 4.251 4.320 -0.000 0.000 0.197 476 K C 1.666 178.284 176.600 0.031 0.000 1.041 476 K CA 0.571 56.878 56.287 0.033 0.000 0.970 476 K CB 0.079 32.593 32.500 0.023 0.000 0.773 476 K HN 0.219 nan 8.250 nan 0.000 0.479 477 K N 0.525 120.940 120.400 0.025 0.000 2.418 477 K HA 0.055 4.375 4.320 -0.000 0.000 0.195 477 K C 0.101 176.716 176.600 0.025 0.000 1.035 477 K CA 0.211 56.513 56.287 0.025 0.000 1.003 477 K CB 0.472 32.985 32.500 0.023 0.000 0.793 477 K HN -0.083 nan 8.250 nan 0.000 0.494 478 V N 4.603 124.529 119.914 0.020 0.000 2.555 478 V HA 0.069 4.188 4.120 -0.000 0.000 0.286 478 V C -2.046 174.079 176.094 0.051 0.000 1.044 478 V CA -1.626 60.677 62.300 0.005 0.000 1.026 478 V CB 0.661 32.444 31.823 -0.067 0.000 0.981 478 V HN 0.139 nan 8.190 nan 0.000 0.480 479 P HA 0.113 nan 4.420 nan 0.000 0.271 479 P C -0.347 177.057 177.300 0.172 0.000 1.226 479 P CA -0.146 63.020 63.100 0.111 0.000 0.765 479 P CB 0.631 32.395 31.700 0.107 0.000 0.835 480 V N 4.504 124.477 119.914 0.099 0.000 2.479 480 V HA -0.007 4.112 4.120 -0.000 0.000 0.284 480 V C 0.845 176.965 176.094 0.043 0.000 0.981 480 V CA 1.208 63.551 62.300 0.071 0.000 1.139 480 V CB -1.049 30.784 31.823 0.017 0.000 0.947 480 V HN 0.700 nan 8.190 nan 0.000 0.468 481 D N 2.721 123.153 120.400 0.053 0.000 2.851 481 D HA 0.311 4.951 4.640 -0.000 0.000 0.339 481 D C -1.011 175.121 176.300 -0.279 0.000 1.347 481 D CA -0.690 53.204 54.000 -0.177 0.000 0.888 481 D CB 2.011 42.585 40.800 -0.377 0.000 1.431 481 D HN 0.558 nan 8.370 nan 0.000 0.509 482 E N 0.389 120.358 120.200 -0.385 0.000 2.174 482 E HA 0.459 4.809 4.350 -0.000 0.000 0.282 482 E C -1.150 175.237 176.600 -0.355 0.000 0.992 482 E CA -0.228 56.025 56.400 -0.245 0.000 0.803 482 E CB 1.228 30.878 29.700 -0.083 0.000 1.090 482 E HN 0.196 nan 8.360 nan 0.000 0.396 483 Y N 1.316 121.622 120.300 0.010 0.000 2.512 483 Y HA 0.446 4.996 4.550 -0.000 0.000 0.348 483 Y C -0.499 175.539 175.900 0.229 0.000 0.990 483 Y CA -1.145 57.025 58.100 0.117 0.000 1.033 483 Y CB 1.309 39.876 38.460 0.178 0.000 1.259 483 Y HN 0.362 nan 8.280 nan 0.000 0.461 484 I N 1.964 122.723 120.570 0.315 0.000 2.321 484 I HA 0.502 4.672 4.170 -0.000 0.000 0.291 484 I C 0.188 176.395 176.117 0.149 0.000 0.998 484 I CA 0.179 61.612 61.300 0.221 0.000 1.227 484 I CB 1.438 39.492 38.000 0.090 0.000 1.368 484 I HN 0.626 nan 8.210 nan 0.000 0.466 485 T N 3.297 117.915 114.554 0.107 0.000 2.696 485 T HA 0.715 5.065 4.350 -0.000 0.000 0.291 485 T C -0.316 174.345 174.700 -0.066 0.000 1.095 485 T CA -0.355 61.735 62.100 -0.017 0.000 1.026 485 T CB 1.411 70.242 68.868 -0.061 0.000 1.390 485 T HN 0.671 nan 8.240 nan 0.000 0.513 486 T N -0.572 113.960 114.554 -0.036 0.000 2.841 486 T HA 0.673 5.023 4.350 -0.000 0.000 0.276 486 T C -1.099 173.563 174.700 -0.062 0.000 1.003 486 T CA -0.614 61.463 62.100 -0.038 0.000 0.995 486 T CB 0.466 69.391 68.868 0.095 0.000 1.260 486 T HN 0.467 nan 8.240 nan 0.000 0.581 487 Y N 2.377 122.702 120.300 0.042 0.000 2.359 487 Y HA 0.374 4.924 4.550 -0.000 0.000 0.334 487 Y C -1.927 173.838 175.900 -0.226 0.000 1.058 487 Y CA -2.063 55.984 58.100 -0.088 0.000 1.244 487 Y CB 0.524 38.939 38.460 -0.076 0.000 1.187 487 Y HN 0.400 nan 8.280 nan 0.000 0.510 488 P HA 0.166 nan 4.420 nan 0.000 0.275 488 P C 0.102 177.076 177.300 -0.544 0.000 1.227 488 P CA 0.007 62.487 63.100 -1.034 0.000 0.781 488 P CB 1.159 31.882 31.700 -1.628 0.000 0.906 489 G N 1.968 110.440 108.800 -0.545 0.000 2.422 489 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.290 489 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.290 489 G C -0.457 174.531 174.900 0.147 0.000 1.059 489 G CA -0.462 44.596 45.100 -0.070 0.000 1.242 489 G HN 0.573 nan 8.290 nan 0.000 0.520 490 Q N -0.776 119.142 119.800 0.196 0.000 2.342 490 Q HA 0.738 5.078 4.340 -0.000 0.000 0.267 490 Q C 0.879 176.989 176.000 0.183 0.000 1.038 490 Q CA -0.140 55.760 55.803 0.162 0.000 0.832 490 Q CB 1.907 30.726 28.738 0.135 0.000 1.323 490 Q HN 0.839 nan 8.270 nan 0.000 0.448 491 G N -0.081 108.765 108.800 0.078 0.000 2.371 491 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.177 491 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.177 491 G C -0.087 174.800 174.900 -0.022 0.000 1.427 491 G CA 0.045 45.160 45.100 0.024 0.000 0.739 491 G HN 0.604 nan 8.290 nan 0.000 1.033 492 c N 2.556 121.139 118.600 -0.029 0.000 2.610 492 c HA 0.511 5.081 4.570 -0.000 0.000 0.382 492 c C 1.873 175.956 174.090 -0.013 0.000 1.287 492 c CA 0.731 57.035 56.329 -0.041 0.000 1.640 492 c CB -1.249 41.236 42.510 -0.042 0.000 2.335 492 c HN 1.642 nan 8.230 nan 0.000 0.577 493 A N 4.301 127.110 122.820 -0.018 0.000 3.413 493 A HA -0.124 4.196 4.320 -0.000 0.000 0.268 493 A C 1.012 178.562 177.584 -0.057 0.000 1.128 493 A CA 1.508 53.553 52.037 0.014 0.000 1.062 493 A CB -2.177 16.879 19.000 0.093 0.000 1.121 493 A HN 1.620 nan 8.150 nan 0.000 0.895 494 G N -2.054 106.707 108.800 -0.066 0.000 2.494 494 G HA2 0.478 4.438 3.960 -0.000 0.000 0.270 494 G HA3 0.478 4.438 3.960 -0.000 0.000 0.270 494 G C -0.058 174.742 174.900 -0.167 0.000 1.423 494 G CA -0.248 44.782 45.100 -0.118 0.000 1.055 494 G HN 0.492 nan 8.290 nan 0.000 0.536 495 Y N 0.152 120.431 120.300 -0.034 0.000 2.411 495 Y HA 0.318 4.868 4.550 -0.000 0.000 0.333 495 Y C 1.626 177.475 175.900 -0.086 0.000 1.186 495 Y CA -0.047 58.012 58.100 -0.068 0.000 1.381 495 Y CB 0.645 39.043 38.460 -0.103 0.000 1.273 495 Y HN 0.533 nan 8.280 nan 0.000 0.546 496 T N -0.287 114.306 114.554 0.065 0.000 2.828 496 T HA 0.136 4.486 4.350 -0.000 0.000 0.290 496 T C 1.027 175.676 174.700 -0.084 0.000 1.019 496 T CA -0.778 61.303 62.100 -0.031 0.000 1.031 496 T CB 0.811 69.649 68.868 -0.050 0.000 1.001 496 T HN 0.723 nan 8.240 nan 0.000 0.531 497 L N 0.190 121.310 121.223 -0.171 0.000 2.083 497 L HA -0.032 4.308 4.340 -0.000 0.000 0.209 497 L C 2.805 179.497 176.870 -0.297 0.000 1.083 497 L CA 1.577 56.208 54.840 -0.348 0.000 0.752 497 L CB -0.441 41.375 42.059 -0.404 0.000 0.899 497 L HN 0.700 nan 8.230 nan 0.000 0.433 498 E N -0.182 119.916 120.200 -0.170 0.000 2.106 498 E HA -0.219 4.131 4.350 -0.000 0.000 0.192 498 E C 2.070 178.623 176.600 -0.078 0.000 0.984 498 E CA 1.207 57.541 56.400 -0.111 0.000 0.806 498 E CB 0.086 29.742 29.700 -0.072 0.000 0.750 498 E HN 0.638 nan 8.360 nan 0.000 0.458 499 E N 0.246 120.410 120.200 -0.060 0.000 2.072 499 E HA -0.065 4.285 4.350 -0.000 0.000 0.190 499 E C 1.989 178.534 176.600 -0.092 0.000 0.982 499 E CA 0.780 57.160 56.400 -0.034 0.000 0.803 499 E CB -0.006 29.726 29.700 0.053 0.000 0.755 499 E HN 0.155 nan 8.360 nan 0.000 0.453 500 A N 1.442 124.193 122.820 -0.115 0.000 1.930 500 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 500 A C 1.978 179.536 177.584 -0.043 0.000 1.175 500 A CA 1.296 53.248 52.037 -0.141 0.000 0.627 500 A CB -0.249 18.696 19.000 -0.091 0.000 0.815 500 A HN 0.012 nan 8.150 nan 0.000 0.443 501 K N -0.765 119.627 120.400 -0.013 0.000 2.032 501 K HA -0.130 4.190 4.320 -0.000 0.000 0.209 501 K C 2.071 178.685 176.600 0.023 0.000 1.048 501 K CA 1.936 58.268 56.287 0.074 0.000 0.927 501 K CB -0.276 32.230 32.500 0.009 0.000 0.712 501 K HN 0.562 nan 8.250 nan 0.000 0.441 502 T N 0.514 115.057 114.554 -0.019 0.000 2.821 502 T HA -0.102 4.248 4.350 -0.000 0.000 0.267 502 T C 1.911 176.591 174.700 -0.032 0.000 1.046 502 T CA 1.145 63.234 62.100 -0.018 0.000 1.139 502 T CB -0.230 68.624 68.868 -0.023 0.000 0.871 502 T HN 0.289 nan 8.240 nan 0.000 0.454 503 A N 1.440 124.211 122.820 -0.081 0.000 1.902 503 A HA 0.037 4.357 4.320 -0.000 0.000 0.217 503 A C 2.302 179.831 177.584 -0.091 0.000 1.181 503 A CA 1.172 53.137 52.037 -0.119 0.000 0.623 503 A CB -0.820 18.040 19.000 -0.233 0.000 0.818 503 A HN 0.478 nan 8.150 nan 0.000 0.443 504 L N -1.093 120.062 121.223 -0.114 0.000 2.109 504 L HA -0.118 4.222 4.340 -0.000 0.000 0.207 504 L C 2.499 179.457 176.870 0.147 0.000 1.086 504 L CA 1.439 56.205 54.840 -0.124 0.000 0.760 504 L CB -0.368 41.496 42.059 -0.326 0.000 0.910 504 L HN 0.287 nan 8.230 nan 0.000 0.437 505 K N -0.038 120.415 120.400 0.088 0.000 2.211 505 K HA -0.162 4.158 4.320 -0.000 0.000 0.203 505 K C 2.149 178.796 176.600 0.078 0.000 1.050 505 K CA 0.916 57.260 56.287 0.095 0.000 0.945 505 K CB 0.021 32.555 32.500 0.056 0.000 0.732 505 K HN 0.121 nan 8.250 nan 0.000 0.451 506 K N 0.541 120.975 120.400 0.057 0.000 2.228 506 K HA -0.024 4.296 4.320 -0.000 0.000 0.202 506 K C 0.540 177.177 176.600 0.062 0.000 1.051 506 K CA 0.148 56.460 56.287 0.041 0.000 0.960 506 K CB 0.043 32.552 32.500 0.015 0.000 0.743 506 K HN 0.140 nan 8.250 nan 0.000 0.458 507 C N 1.724 121.093 119.300 0.115 0.000 2.676 507 C HA 0.093 4.553 4.460 -0.000 0.000 0.416 507 C C 1.627 176.676 174.990 0.098 0.000 1.299 507 C CA -0.167 58.940 59.018 0.148 0.000 2.048 507 C CB 0.241 28.169 27.740 0.314 0.000 2.713 507 C HN 0.434 nan 8.230 nan 0.000 0.624 508 K N 1.742 122.172 120.400 0.051 0.000 2.288 508 K HA -0.004 4.316 4.320 -0.000 0.000 0.201 508 K C 0.918 177.478 176.600 -0.066 0.000 1.048 508 K CA 0.585 56.872 56.287 -0.000 0.000 0.956 508 K CB 0.017 32.520 32.500 0.005 0.000 0.746 508 K HN 0.635 nan 8.250 nan 0.000 0.461 509 S N 0.794 116.422 115.700 -0.121 0.000 2.592 509 S HA 0.331 4.801 4.470 -0.000 0.000 0.271 509 S C -0.146 174.034 174.600 -0.701 0.000 1.326 509 S CA -0.853 57.142 58.200 -0.342 0.000 1.024 509 S CB 1.462 64.459 63.200 -0.338 0.000 0.921 509 S HN 0.268 nan 8.310 nan 0.000 0.527 510 A N 1.974 124.429 122.820 -0.609 0.000 2.309 510 A HA 0.730 5.050 4.320 -0.000 0.000 0.298 510 A C -0.902 176.266 177.584 -0.694 0.000 1.165 510 A CA -0.446 51.268 52.037 -0.538 0.000 0.821 510 A CB -0.098 18.724 19.000 -0.297 0.000 1.102 510 A HN 0.586 nan 8.150 nan 0.000 0.500 511 F N 0.434 120.319 119.950 -0.108 0.000 2.532 511 F HA 0.500 5.027 4.527 -0.000 0.000 0.321 511 F C -0.825 174.819 175.800 -0.260 0.000 1.089 511 F CA -0.493 57.455 58.000 -0.086 0.000 0.926 511 F CB 1.755 40.731 39.000 -0.041 0.000 1.168 511 F HN 0.476 nan 8.300 nan 0.000 0.459 512 Y N 2.074 122.491 120.300 0.196 0.000 2.478 512 Y HA 0.531 5.081 4.550 -0.000 0.000 0.329 512 Y C -0.453 175.471 175.900 0.039 0.000 0.967 512 Y CA -1.051 57.100 58.100 0.086 0.000 1.255 512 Y CB 1.322 39.813 38.460 0.052 0.000 1.103 512 Y HN 0.244 nan 8.280 nan 0.000 0.497 513 V N 5.666 125.623 119.914 0.072 0.000 2.383 513 V HA 0.273 4.393 4.120 -0.000 0.000 0.275 513 V C 0.147 176.189 176.094 -0.087 0.000 1.036 513 V CA -0.882 61.342 62.300 -0.126 0.000 0.889 513 V CB 0.824 32.389 31.823 -0.431 0.000 0.985 513 V HN 0.565 nan 8.190 nan 0.000 0.459 514 L N 8.070 129.241 121.223 -0.087 0.000 2.371 514 L HA 0.414 4.754 4.340 -0.000 0.000 0.272 514 L C -1.780 175.091 176.870 0.002 0.000 1.124 514 L CA -1.450 53.378 54.840 -0.019 0.000 0.816 514 L CB 1.241 43.297 42.059 -0.005 0.000 1.129 514 L HN 0.460 nan 8.230 nan 0.000 0.448 515 P HA 0.063 nan 4.420 nan 0.000 0.274 515 P C -0.333 177.056 177.300 0.149 0.000 1.237 515 P CA -0.366 62.834 63.100 0.166 0.000 0.793 515 P CB 1.194 32.967 31.700 0.122 0.000 0.977 525 I N 3.346 123.911 120.570 -0.008 0.000 2.264 525 I HA -0.251 3.918 4.170 -0.000 0.000 0.248 525 I C 1.925 178.031 176.117 -0.019 0.000 1.111 525 I CA 1.227 62.522 61.300 -0.010 0.000 1.382 525 I CB -0.421 37.568 38.000 -0.018 0.000 1.060 525 I HN 0.568 nan 8.210 nan 0.000 0.418 526 L N 0.376 121.586 121.223 -0.022 0.000 2.141 526 L HA -0.060 4.279 4.340 -0.000 0.000 0.209 526 L C 2.510 179.345 176.870 -0.058 0.000 1.094 526 L CA 1.292 56.114 54.840 -0.031 0.000 0.763 526 L CB -1.037 41.012 42.059 -0.017 0.000 0.908 526 L HN 0.357 nan 8.230 nan 0.000 0.437 527 G N -0.992 107.774 108.800 -0.058 0.000 2.712 527 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.212 527 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.212 527 G C 0.593 175.391 174.900 -0.170 0.000 1.142 527 G CA 0.038 45.078 45.100 -0.100 0.000 0.789 527 G HN 0.240 nan 8.290 nan 0.000 0.535 528 T N 1.540 116.016 114.554 -0.129 0.000 2.727 528 T HA 0.448 4.798 4.350 -0.000 0.000 0.295 528 T C 0.192 174.730 174.700 -0.269 0.000 0.915 528 T CA -0.306 61.690 62.100 -0.174 0.000 1.066 528 T CB 1.459 70.317 68.868 -0.018 0.000 0.891 528 T HN 0.284 nan 8.240 nan 0.000 0.516 529 V N 0.480 120.128 119.914 -0.444 0.000 3.166 529 V HA 0.878 4.998 4.120 -0.000 0.000 0.317 529 V C 0.084 175.915 176.094 -0.438 0.000 1.136 529 V CA -1.021 60.922 62.300 -0.595 0.000 1.035 529 V CB 2.247 33.250 31.823 -1.367 0.000 1.110 529 V HN 0.619 nan 8.190 nan 0.000 0.450 530 S N 1.792 117.307 115.700 -0.308 0.000 2.060 530 S HA 0.494 4.964 4.470 -0.000 0.000 0.156 530 S C -1.372 173.333 174.600 0.175 0.000 1.690 530 S CA -0.486 57.676 58.200 -0.065 0.000 1.238 530 S CB -0.353 62.848 63.200 0.001 0.000 1.150 530 S HN 0.634 nan 8.310 nan 0.000 0.437 531 W N 2.928 124.209 121.300 -0.031 0.000 2.627 531 W HA 0.458 5.118 4.660 -0.000 0.000 0.339 531 W C 0.194 176.718 176.519 0.009 0.000 1.058 531 W CA -1.842 55.495 57.345 -0.013 0.000 1.223 531 W CB 0.357 29.800 29.460 -0.029 0.000 1.389 531 W HN 0.569 nan 8.180 nan 0.000 0.541 532 N N 0.317 119.165 118.700 0.245 0.000 2.405 532 N HA 0.311 5.051 4.740 -0.000 0.000 0.269 532 N C 0.705 176.319 175.510 0.172 0.000 1.249 532 N CA -0.625 52.525 53.050 0.166 0.000 0.974 532 N CB 0.499 39.054 38.487 0.113 0.000 1.204 532 N HN 0.243 nan 8.380 nan 0.000 0.565 533 L N -0.370 120.943 121.223 0.149 0.000 2.042 533 L HA -0.086 4.254 4.340 -0.000 0.000 0.210 533 L C 2.551 179.515 176.870 0.158 0.000 1.076 533 L CA 1.700 56.640 54.840 0.166 0.000 0.749 533 L CB -0.593 41.560 42.059 0.157 0.000 0.893 533 L HN 0.735 nan 8.230 nan 0.000 0.432 534 R N -0.458 120.109 120.500 0.112 0.000 2.083 534 R HA -0.199 4.141 4.340 -0.000 0.000 0.237 534 R C 2.128 178.454 176.300 0.043 0.000 1.137 534 R CA 2.007 58.154 56.100 0.078 0.000 0.951 534 R CB -0.274 30.051 30.300 0.042 0.000 0.851 534 R HN 0.529 nan 8.270 nan 0.000 0.434 535 E N 0.077 120.283 120.200 0.009 0.000 2.051 535 E HA -0.212 4.138 4.350 -0.000 0.000 0.192 535 E C 2.145 178.682 176.600 -0.105 0.000 0.991 535 E CA 1.735 58.057 56.400 -0.130 0.000 0.799 535 E CB -0.114 29.465 29.700 -0.202 0.000 0.748 535 E HN 0.403 nan 8.360 nan 0.000 0.449 536 M N 0.377 120.055 119.600 0.131 0.000 2.175 536 M HA -0.145 4.335 4.480 -0.000 0.000 0.264 536 M C 2.231 178.661 176.300 0.216 0.000 1.063 536 M CA 1.206 56.672 55.300 0.277 0.000 1.119 536 M CB -0.108 32.683 32.600 0.318 0.000 1.377 536 M HN 0.102 nan 8.290 nan 0.000 0.415 537 L N -0.527 120.808 121.223 0.187 0.000 2.141 537 L HA -0.123 4.217 4.340 -0.000 0.000 0.209 537 L C 2.767 179.723 176.870 0.145 0.000 1.094 537 L CA 0.933 55.894 54.840 0.202 0.000 0.763 537 L CB -0.748 41.508 42.059 0.327 0.000 0.908 537 L HN 0.280 nan 8.230 nan 0.000 0.437 538 A N -0.628 122.243 122.820 0.085 0.000 1.898 538 A HA -0.278 4.042 4.320 -0.000 0.000 0.216 538 A C 2.110 179.698 177.584 0.007 0.000 1.181 538 A CA 1.769 53.821 52.037 0.025 0.000 0.620 538 A CB -0.758 18.219 19.000 -0.039 0.000 0.819 538 A HN 0.499 nan 8.150 nan 0.000 0.442 539 H N -0.192 118.825 119.070 -0.088 0.000 2.389 539 H HA 0.086 4.642 4.556 -0.000 0.000 0.299 539 H C 2.107 177.438 175.328 0.005 0.000 1.081 539 H CA 1.754 57.767 56.048 -0.058 0.000 1.345 539 H CB -0.124 29.618 29.762 -0.034 0.000 1.393 539 H HN 0.392 nan 8.280 nan 0.000 0.520 540 A N 0.828 123.684 122.820 0.060 0.000 1.929 540 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 540 A C 2.236 179.748 177.584 -0.120 0.000 1.176 540 A CA 1.472 53.484 52.037 -0.040 0.000 0.628 540 A CB -0.481 18.486 19.000 -0.054 0.000 0.816 540 A HN 0.821 nan 8.150 nan 0.000 0.444 541 E N 0.666 120.819 120.200 -0.079 0.000 2.152 541 E HA -0.229 4.121 4.350 -0.000 0.000 0.192 541 E C 1.743 178.297 176.600 -0.076 0.000 0.983 541 E CA 1.239 57.599 56.400 -0.067 0.000 0.818 541 E CB -0.423 29.297 29.700 0.034 0.000 0.758 541 E HN 0.889 nan 8.360 nan 0.000 0.467 542 E N 1.560 121.702 120.200 -0.097 0.000 2.102 542 E HA -0.107 4.242 4.350 -0.000 0.000 0.190 542 E C 2.052 178.569 176.600 -0.138 0.000 0.971 542 E CA 1.451 57.787 56.400 -0.106 0.000 0.821 542 E CB -0.354 29.286 29.700 -0.101 0.000 0.777 542 E HN 0.288 nan 8.360 nan 0.000 0.460 543 T N -1.810 112.614 114.554 -0.216 0.000 3.067 543 T HA 0.112 4.462 4.350 -0.000 0.000 0.261 543 T C 1.144 175.764 174.700 -0.133 0.000 1.110 543 T CA 0.430 62.403 62.100 -0.212 0.000 1.113 543 T CB -0.055 68.590 68.868 -0.371 0.000 0.917 543 T HN 0.191 nan 8.240 nan 0.000 0.499 544 R N 0.477 120.902 120.500 -0.125 0.000 3.953 544 R HA -0.122 4.218 4.340 -0.000 0.000 0.340 544 R C -0.425 175.821 176.300 -0.089 0.000 1.195 544 R CA 0.749 56.788 56.100 -0.101 0.000 0.929 544 R CB -2.183 28.071 30.300 -0.077 0.000 1.402 544 R HN 0.572 nan 8.270 nan 0.000 0.540 545 K N -0.078 120.271 120.400 -0.085 0.000 2.180 545 K HA 0.175 4.495 4.320 -0.000 0.000 0.251 545 K C 0.152 176.714 176.600 -0.063 0.000 1.014 545 K CA -0.493 55.766 56.287 -0.047 0.000 0.913 545 K CB 0.369 32.875 32.500 0.009 0.000 1.008 545 K HN 0.002 nan 8.250 nan 0.000 0.490 546 L N 2.012 123.208 121.223 -0.044 0.000 2.371 546 L HA 0.234 4.573 4.340 -0.000 0.000 0.272 546 L C -0.412 176.451 176.870 -0.012 0.000 1.124 546 L CA 0.516 55.328 54.840 -0.045 0.000 0.816 546 L CB 0.723 42.754 42.059 -0.047 0.000 1.129 546 L HN 0.559 nan 8.230 nan 0.000 0.448 547 M N 7.265 126.859 119.600 -0.010 0.000 2.018 547 M HA 0.469 4.949 4.480 -0.000 0.000 0.311 547 M C -2.502 173.921 176.300 0.205 0.000 0.928 547 M CA -1.716 53.628 55.300 0.072 0.000 0.911 547 M CB 1.614 34.212 32.600 -0.003 0.000 1.447 547 M HN 0.339 nan 8.290 nan 0.000 0.407 548 P HA 0.241 nan 4.420 nan 0.000 0.276 548 P C -1.208 176.370 177.300 0.463 0.000 1.253 548 P CA -0.024 63.360 63.100 0.473 0.000 0.766 548 P CB 0.440 32.380 31.700 0.399 0.000 0.845 549 I N 3.233 124.017 120.570 0.356 0.000 2.533 549 I HA 0.149 4.319 4.170 -0.000 0.000 0.290 549 I C -0.022 175.963 176.117 -0.220 0.000 1.056 549 I CA -0.977 60.414 61.300 0.153 0.000 1.057 549 I CB 1.784 39.896 38.000 0.186 0.000 1.240 549 I HN 0.319 nan 8.210 nan 0.000 0.423 550 C N 6.767 125.779 119.300 -0.480 0.000 2.555 550 C HA 0.191 4.651 4.460 -0.000 0.000 0.385 550 C C 1.946 176.759 174.990 -0.294 0.000 1.296 550 C CA -0.212 58.367 59.018 -0.732 0.000 1.757 550 C CB -0.436 27.012 27.740 -0.486 0.000 2.445 550 C HN 0.872 nan 8.230 nan 0.000 0.571 551 M N 2.651 122.092 119.600 -0.264 0.000 2.279 551 M HA -0.076 4.404 4.480 -0.000 0.000 0.264 551 M C 1.060 177.236 176.300 -0.206 0.000 1.062 551 M CA 1.587 56.747 55.300 -0.233 0.000 1.099 551 M CB -0.116 32.343 32.600 -0.236 0.000 1.394 551 M HN 0.710 nan 8.290 nan 0.000 0.426 552 D N -0.142 120.148 120.400 -0.183 0.000 2.324 552 D HA 0.053 4.693 4.640 -0.000 0.000 0.235 552 D C -0.173 176.053 176.300 -0.124 0.000 1.095 552 D CA 0.362 54.272 54.000 -0.149 0.000 0.871 552 D CB 0.049 40.761 40.800 -0.146 0.000 0.906 552 D HN 0.110 nan 8.370 nan 0.000 0.522 553 V N 2.553 122.397 119.914 -0.118 0.000 2.277 553 V HA 0.132 4.252 4.120 -0.000 0.000 0.269 553 V C 1.487 177.536 176.094 -0.075 0.000 1.036 553 V CA -0.639 61.612 62.300 -0.081 0.000 0.821 553 V CB 1.170 32.961 31.823 -0.053 0.000 1.052 553 V HN 0.003 nan 8.190 nan 0.000 0.462 554 R N 3.486 123.943 120.500 -0.072 0.000 2.103 554 R HA -0.190 4.150 4.340 -0.000 0.000 0.242 554 R C 2.212 178.483 176.300 -0.048 0.000 1.142 554 R CA 1.538 57.597 56.100 -0.068 0.000 0.960 554 R CB -0.580 29.683 30.300 -0.061 0.000 0.858 554 R HN 0.691 nan 8.270 nan 0.000 0.439 555 A N 1.645 124.447 122.820 -0.030 0.000 1.902 555 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 555 A C 2.300 179.886 177.584 0.003 0.000 1.181 555 A CA 1.223 53.254 52.037 -0.010 0.000 0.623 555 A CB -0.443 18.556 19.000 -0.000 0.000 0.818 555 A HN 0.194 nan 8.150 nan 0.000 0.443 556 I N -0.877 119.696 120.570 0.005 0.000 2.286 556 I HA -0.220 3.950 4.170 -0.000 0.000 0.245 556 I C 2.507 178.628 176.117 0.008 0.000 1.104 556 I CA 0.911 62.228 61.300 0.029 0.000 1.397 556 I CB -0.269 37.757 38.000 0.043 0.000 1.072 556 I HN 0.239 nan 8.210 nan 0.000 0.417 557 M N 0.420 119.993 119.600 -0.045 0.000 2.213 557 M HA -0.162 4.318 4.480 -0.000 0.000 0.263 557 M C 2.559 178.820 176.300 -0.065 0.000 1.062 557 M CA 1.785 57.027 55.300 -0.098 0.000 1.105 557 M CB -1.352 31.154 32.600 -0.155 0.000 1.385 557 M HN 0.298 nan 8.290 nan 0.000 0.417 558 A N -0.082 122.715 122.820 -0.038 0.000 1.898 558 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 558 A C 2.285 179.873 177.584 0.008 0.000 1.181 558 A CA 2.190 54.214 52.037 -0.022 0.000 0.620 558 A CB -1.077 17.912 19.000 -0.019 0.000 0.819 558 A HN 0.497 nan 8.150 nan 0.000 0.442 559 T N 0.279 114.851 114.554 0.030 0.000 2.788 559 T HA -0.068 4.282 4.350 -0.000 0.000 0.268 559 T C 1.785 176.551 174.700 0.109 0.000 1.044 559 T CA 1.457 63.594 62.100 0.062 0.000 1.139 559 T CB -0.383 68.532 68.868 0.078 0.000 0.867 559 T HN 0.408 nan 8.240 nan 0.000 0.454 560 I N 0.950 121.596 120.570 0.127 0.000 2.202 560 I HA -0.169 4.001 4.170 -0.000 0.000 0.242 560 I C 2.748 178.991 176.117 0.211 0.000 1.091 560 I CA 1.334 62.770 61.300 0.227 0.000 1.368 560 I CB -0.327 37.703 38.000 0.049 0.000 1.058 560 I HN 0.227 nan 8.210 nan 0.000 0.410 561 Q N -0.122 119.720 119.800 0.070 0.000 2.297 561 Q HA -0.151 4.189 4.340 -0.000 0.000 0.204 561 Q C 2.140 178.171 176.000 0.052 0.000 0.962 561 Q CA 0.907 56.734 55.803 0.041 0.000 0.879 561 Q CB 0.091 28.811 28.738 -0.030 0.000 0.947 561 Q HN 0.218 nan 8.270 nan 0.000 0.462 562 R N 0.263 120.789 120.500 0.043 0.000 2.112 562 R HA 0.040 4.380 4.340 -0.000 0.000 0.216 562 R C 1.758 178.051 176.300 -0.012 0.000 1.080 562 R CA 1.085 57.194 56.100 0.016 0.000 0.996 562 R CB 0.050 30.354 30.300 0.007 0.000 0.902 562 R HN 0.031 nan 8.270 nan 0.000 0.449 563 K N -1.194 119.182 120.400 -0.040 0.000 2.137 563 K HA 0.015 4.335 4.320 -0.000 0.000 0.202 563 K C -0.356 176.018 176.600 -0.378 0.000 1.052 563 K CA 0.829 56.967 56.287 -0.248 0.000 0.961 563 K CB 0.307 32.595 32.500 -0.354 0.000 0.741 563 K HN 0.061 nan 8.250 nan 0.000 0.452 564 Y N 1.862 122.273 120.300 0.186 0.000 2.915 564 Y HA 0.300 4.850 4.550 -0.000 0.000 0.350 564 Y C -0.888 175.159 175.900 0.245 0.000 1.061 564 Y CA -0.996 57.280 58.100 0.293 0.000 1.179 564 Y CB 0.786 39.512 38.460 0.443 0.000 1.180 564 Y HN -0.237 nan 8.280 nan 0.000 0.605 565 K N 0.550 121.110 120.400 0.267 0.000 2.326 565 K HA 0.447 4.767 4.320 -0.000 0.000 0.275 565 K C 1.098 177.820 176.600 0.203 0.000 1.018 565 K CA 0.728 57.114 56.287 0.166 0.000 0.962 565 K CB 0.544 33.106 32.500 0.104 0.000 0.953 565 K HN 0.795 nan 8.250 nan 0.000 0.475 566 G N 2.101 110.926 108.800 0.041 0.000 2.157 566 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.248 566 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.248 566 G C 0.088 174.741 174.900 -0.411 0.000 0.979 566 G CA -0.255 44.822 45.100 -0.040 0.000 0.650 566 G HN 0.602 nan 8.290 nan 0.000 0.529 567 I N 0.759 121.009 120.570 -0.533 0.000 2.588 567 I HA 0.364 4.533 4.170 -0.000 0.000 0.283 567 I C 0.695 176.582 176.117 -0.383 0.000 1.119 567 I CA -0.273 60.578 61.300 -0.749 0.000 1.419 567 I CB 0.556 38.339 38.000 -0.361 0.000 1.394 567 I HN 0.015 nan 8.210 nan 0.000 0.562 568 K N 8.971 129.181 120.400 -0.317 0.000 2.356 568 K HA 0.346 4.666 4.320 -0.000 0.000 0.243 568 K C -0.744 175.760 176.600 -0.159 0.000 1.072 568 K CA -0.600 55.576 56.287 -0.184 0.000 1.014 568 K CB 0.273 32.705 32.500 -0.114 0.000 1.523 568 K HN 0.580 nan 8.250 nan 0.000 0.455 569 I N 3.753 124.166 120.570 -0.261 0.000 2.581 569 I HA -0.043 4.127 4.170 -0.000 0.000 0.285 569 I C 0.417 176.347 176.117 -0.311 0.000 1.129 569 I CA 0.666 61.696 61.300 -0.450 0.000 1.397 569 I CB 0.370 37.940 38.000 -0.717 0.000 1.399 569 I HN 0.550 nan 8.210 nan 0.000 0.537 570 Q N 5.412 125.099 119.800 -0.188 0.000 2.456 570 Q HA 0.315 4.655 4.340 -0.000 0.000 0.284 570 Q C -0.971 175.042 176.000 0.022 0.000 1.061 570 Q CA -0.876 54.884 55.803 -0.072 0.000 0.799 570 Q CB 2.263 30.997 28.738 -0.005 0.000 1.445 570 Q HN 0.579 nan 8.270 nan 0.000 0.411 571 E N 0.330 120.524 120.200 -0.009 0.000 2.376 571 E HA 0.371 4.721 4.350 -0.000 0.000 0.266 571 E C 0.170 176.764 176.600 -0.010 0.000 1.009 571 E CA 1.442 57.837 56.400 -0.009 0.000 0.902 571 E CB 0.345 30.026 29.700 -0.031 0.000 0.972 571 E HN 0.813 nan 8.360 nan 0.000 0.439 572 G N 3.596 112.314 108.800 -0.137 0.000 2.484 572 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.225 572 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.225 572 G C -0.480 174.416 174.900 -0.007 0.000 1.250 572 G CA -0.380 44.620 45.100 -0.166 0.000 0.926 572 G HN 0.539 nan 8.290 nan 0.000 0.581 573 I N 1.128 121.794 120.570 0.160 0.000 2.517 573 I HA 0.399 4.569 4.170 -0.000 0.000 0.285 573 I C 0.566 176.772 176.117 0.149 0.000 1.106 573 I CA -0.011 61.395 61.300 0.178 0.000 1.402 573 I CB 0.286 38.393 38.000 0.178 0.000 1.399 573 I HN 0.403 nan 8.210 nan 0.000 0.535 574 V N 5.815 125.824 119.914 0.158 0.000 2.398 574 V HA 0.177 4.297 4.120 -0.000 0.000 0.282 574 V C -0.193 176.037 176.094 0.227 0.000 1.014 574 V CA -0.651 61.787 62.300 0.230 0.000 0.838 574 V CB 1.797 33.855 31.823 0.392 0.000 1.018 574 V HN 0.629 nan 8.190 nan 0.000 0.432 575 D N 3.801 124.304 120.400 0.172 0.000 2.411 575 D HA 0.259 4.899 4.640 -0.000 0.000 0.225 575 D C -1.198 175.226 176.300 0.207 0.000 1.156 575 D CA 0.000 54.071 54.000 0.118 0.000 0.874 575 D CB 0.677 41.513 40.800 0.061 0.000 1.034 575 D HN 0.548 nan 8.370 nan 0.000 0.502 576 Y N 2.977 123.306 120.300 0.048 0.000 2.441 576 Y HA 0.388 4.938 4.550 -0.000 0.000 0.345 576 Y C 0.855 176.762 175.900 0.011 0.000 1.129 576 Y CA 0.294 58.442 58.100 0.080 0.000 1.333 576 Y CB 0.755 39.311 38.460 0.160 0.000 1.104 576 Y HN 0.519 nan 8.280 nan 0.000 0.551 577 G N 1.845 110.569 108.800 -0.127 0.000 3.444 577 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.222 577 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.222 577 G C -0.662 174.103 174.900 -0.225 0.000 1.358 577 G CA 0.261 45.315 45.100 -0.078 0.000 0.880 577 G HN 0.727 nan 8.290 nan 0.000 0.555 578 V N 2.088 121.685 119.914 -0.529 0.000 2.555 578 V HA 0.559 4.679 4.120 -0.000 0.000 0.302 578 V C 0.499 176.183 176.094 -0.684 0.000 1.038 578 V CA -0.829 61.012 62.300 -0.766 0.000 0.887 578 V CB 1.754 32.774 31.823 -1.339 0.000 0.991 578 V HN 0.414 nan 8.190 nan 0.000 0.434 579 R N 3.890 124.123 120.500 -0.445 0.000 2.441 579 R HA 0.290 4.630 4.340 -0.000 0.000 0.300 579 R C -1.057 175.077 176.300 -0.277 0.000 1.284 579 R CA 0.004 55.961 56.100 -0.238 0.000 1.069 579 R CB -0.124 30.100 30.300 -0.128 0.000 1.087 579 R HN 0.422 nan 8.270 nan 0.000 0.519 580 F N 1.759 121.600 119.950 -0.182 0.000 2.371 580 F HA 0.237 4.764 4.527 -0.000 0.000 0.329 580 F C 0.336 175.951 175.800 -0.309 0.000 1.107 580 F CA -0.623 57.142 58.000 -0.391 0.000 1.137 580 F CB 0.615 39.091 39.000 -0.873 0.000 1.214 580 F HN 0.283 nan 8.300 nan 0.000 0.536 581 F N 3.852 123.671 119.950 -0.217 0.000 2.532 581 F HA 0.480 5.007 4.527 -0.000 0.000 0.365 581 F C -1.535 174.231 175.800 -0.057 0.000 1.112 581 F CA -1.212 56.733 58.000 -0.092 0.000 1.082 581 F CB 0.061 39.078 39.000 0.028 0.000 1.319 581 F HN 0.137 nan 8.300 nan 0.000 0.457 582 F N 6.711 126.513 119.950 -0.246 0.000 2.421 582 F HA 0.312 4.839 4.527 -0.000 0.000 0.358 582 F C -0.198 175.391 175.800 -0.353 0.000 1.115 582 F CA -0.679 57.167 58.000 -0.258 0.000 1.160 582 F CB -0.013 38.860 39.000 -0.212 0.000 1.123 582 F HN 0.427 nan 8.300 nan 0.000 0.508 583 Y N 0.016 120.266 120.300 -0.083 0.000 2.549 583 Y HA 0.833 5.382 4.550 -0.000 0.000 0.339 583 Y C -0.183 175.738 175.900 0.035 0.000 1.053 583 Y CA -1.459 56.602 58.100 -0.066 0.000 1.105 583 Y CB 0.867 39.348 38.460 0.036 0.000 1.258 583 Y HN 0.521 nan 8.280 nan 0.000 0.478 584 T N -1.785 112.879 114.554 0.185 0.000 2.944 584 T HA 0.323 4.673 4.350 -0.000 0.000 0.284 584 T C 0.731 175.504 174.700 0.122 0.000 1.010 584 T CA -0.294 61.840 62.100 0.057 0.000 1.025 584 T CB 1.300 70.171 68.868 0.005 0.000 1.079 584 T HN 0.881 nan 8.240 nan 0.000 0.516 585 S N -0.696 114.928 115.700 -0.126 0.000 2.562 585 S HA 0.046 4.516 4.470 -0.000 0.000 0.221 585 S C 1.603 176.025 174.600 -0.298 0.000 0.975 585 S CA -0.020 57.886 58.200 -0.490 0.000 0.918 585 S CB -0.372 62.561 63.200 -0.446 0.000 0.772 585 S HN 0.777 nan 8.310 nan 0.000 0.531 586 K N 1.723 122.069 120.400 -0.091 0.000 2.044 586 K HA 0.064 4.384 4.320 -0.000 0.000 0.204 586 K C 0.840 177.467 176.600 0.044 0.000 1.049 586 K CA 0.586 56.853 56.287 -0.034 0.000 0.945 586 K CB -0.098 32.387 32.500 -0.024 0.000 0.724 586 K HN 0.512 nan 8.250 nan 0.000 0.440 587 E N 2.051 122.321 120.200 0.116 0.000 2.366 587 E HA 0.075 4.425 4.350 -0.000 0.000 0.266 587 E C -2.386 174.351 176.600 0.228 0.000 1.015 587 E CA -2.267 54.226 56.400 0.155 0.000 0.906 587 E CB 0.876 30.677 29.700 0.168 0.000 0.979 587 E HN 0.044 nan 8.360 nan 0.000 0.443 588 P HA -0.100 nan 4.420 nan 0.000 0.268 588 P C 0.525 177.839 177.300 0.023 0.000 1.208 588 P CA -0.160 63.002 63.100 0.104 0.000 0.777 588 P CB 0.780 32.516 31.700 0.059 0.000 0.875 589 V N 2.331 122.211 119.914 -0.057 0.000 2.343 589 V HA -0.270 3.850 4.120 -0.000 0.000 0.247 589 V C 2.296 178.352 176.094 -0.063 0.000 1.051 589 V CA 2.640 64.854 62.300 -0.144 0.000 1.036 589 V CB -1.649 30.160 31.823 -0.023 0.000 0.654 589 V HN 0.665 nan 8.190 nan 0.000 0.451 590 A N -0.800 122.014 122.820 -0.011 0.000 2.015 590 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 590 A C 2.521 180.090 177.584 -0.025 0.000 1.163 590 A CA 1.995 54.020 52.037 -0.020 0.000 0.646 590 A CB -0.553 18.443 19.000 -0.007 0.000 0.806 590 A HN 0.480 nan 8.150 nan 0.000 0.448 591 S N -0.635 115.061 115.700 -0.006 0.000 2.395 591 S HA -0.040 4.430 4.470 -0.000 0.000 0.225 591 S C 1.828 176.441 174.600 0.021 0.000 1.027 591 S CA 1.097 59.305 58.200 0.013 0.000 0.965 591 S CB -0.448 62.775 63.200 0.037 0.000 0.812 591 S HN 0.485 nan 8.310 nan 0.000 0.482 592 I N 0.931 121.499 120.570 -0.003 0.000 2.233 592 I HA -0.087 4.083 4.170 -0.000 0.000 0.243 592 I C 2.149 178.225 176.117 -0.068 0.000 1.093 592 I CA 1.036 62.336 61.300 -0.000 0.000 1.380 592 I CB -0.316 37.587 38.000 -0.162 0.000 1.067 592 I HN 0.266 nan 8.210 nan 0.000 0.413 593 I N 0.367 120.877 120.570 -0.101 0.000 2.208 593 I HA -0.315 3.855 4.170 -0.000 0.000 0.245 593 I C 2.481 178.538 176.117 -0.101 0.000 1.097 593 I CA 1.624 62.857 61.300 -0.111 0.000 1.363 593 I CB -0.377 37.565 38.000 -0.098 0.000 1.051 593 I HN 0.248 nan 8.210 nan 0.000 0.413 594 T N 0.123 114.634 114.554 -0.071 0.000 2.746 594 T HA -0.186 4.164 4.350 -0.000 0.000 0.267 594 T C 1.884 176.551 174.700 -0.056 0.000 1.039 594 T CA 1.218 63.282 62.100 -0.059 0.000 1.142 594 T CB -0.119 68.726 68.868 -0.037 0.000 0.866 594 T HN 0.302 nan 8.240 nan 0.000 0.444 595 K N 0.522 120.897 120.400 -0.042 0.000 2.148 595 K HA 0.097 4.417 4.320 -0.000 0.000 0.204 595 K C 2.071 178.564 176.600 -0.179 0.000 1.050 595 K CA 0.851 57.114 56.287 -0.041 0.000 0.942 595 K CB -0.162 32.398 32.500 0.100 0.000 0.724 595 K HN 0.305 nan 8.250 nan 0.000 0.446 596 L N 0.628 121.700 121.223 -0.251 0.000 2.209 596 L HA -0.068 4.272 4.340 -0.000 0.000 0.207 596 L C 1.683 178.443 176.870 -0.184 0.000 1.094 596 L CA 0.496 55.147 54.840 -0.315 0.000 0.790 596 L CB -0.244 41.608 42.059 -0.345 0.000 0.932 596 L HN 0.123 nan 8.230 nan 0.000 0.447 597 N N -0.507 118.115 118.700 -0.131 0.000 2.270 597 N HA -0.147 4.593 4.740 -0.000 0.000 0.181 597 N C 2.118 177.588 175.510 -0.067 0.000 1.016 597 N CA 1.450 54.447 53.050 -0.089 0.000 0.870 597 N CB -0.134 38.305 38.487 -0.080 0.000 0.979 597 N HN 0.208 nan 8.380 nan 0.000 0.431 598 S N 0.404 116.064 115.700 -0.067 0.000 2.368 598 S HA -0.033 4.437 4.470 -0.000 0.000 0.224 598 S C 1.775 176.346 174.600 -0.048 0.000 1.029 598 S CA 0.581 58.754 58.200 -0.044 0.000 0.988 598 S CB -0.135 63.046 63.200 -0.032 0.000 0.838 598 S HN 0.052 nan 8.310 nan 0.000 0.462 599 L N 2.592 123.768 121.223 -0.078 0.000 2.201 599 L HA 0.186 4.526 4.340 -0.000 0.000 0.212 599 L C 1.325 178.155 176.870 -0.067 0.000 1.105 599 L CA 0.889 55.682 54.840 -0.078 0.000 0.775 599 L CB -1.551 40.428 42.059 -0.135 0.000 0.913 599 L HN 0.462 nan 8.230 nan 0.000 0.440 600 N N 1.538 120.195 118.700 -0.073 0.000 2.689 600 N HA -0.224 4.516 4.740 -0.000 0.000 0.263 600 N C -0.121 175.360 175.510 -0.049 0.000 0.987 600 N CA 0.554 53.571 53.050 -0.056 0.000 0.782 600 N CB -0.303 38.163 38.487 -0.035 0.000 0.903 600 N HN 0.549 nan 8.380 nan 0.000 0.547 601 E N -0.099 120.062 120.200 -0.065 0.000 2.232 601 E HA 0.465 4.815 4.350 -0.000 0.000 0.264 601 E C -2.467 174.106 176.600 -0.045 0.000 0.973 601 E CA -1.832 54.536 56.400 -0.053 0.000 0.849 601 E CB 1.061 30.722 29.700 -0.065 0.000 1.198 601 E HN 0.155 nan 8.360 nan 0.000 0.407 602 P HA 0.186 nan 4.420 nan 0.000 0.280 602 P C -0.938 176.359 177.300 -0.005 0.000 1.244 602 P CA 0.085 63.180 63.100 -0.008 0.000 0.784 602 P CB 0.552 32.257 31.700 0.008 0.000 0.913 603 L N 2.259 123.484 121.223 0.004 0.000 2.303 603 L HA 0.767 5.107 4.340 -0.000 0.000 0.266 603 L C -0.277 176.625 176.870 0.055 0.000 1.011 603 L CA -1.140 53.707 54.840 0.012 0.000 0.818 603 L CB 2.137 44.183 42.059 -0.022 0.000 1.326 603 L HN 0.064 nan 8.230 nan 0.000 0.435 604 V N 0.757 120.717 119.914 0.078 0.000 2.498 604 V HA 0.590 4.709 4.120 -0.000 0.000 0.283 604 V C -0.740 175.416 176.094 0.103 0.000 1.015 604 V CA 0.274 62.639 62.300 0.108 0.000 0.867 604 V CB 1.618 33.591 31.823 0.250 0.000 1.025 604 V HN 0.909 nan 8.190 nan 0.000 0.441 605 T N 5.961 120.550 114.554 0.059 0.000 2.778 605 T HA 0.711 5.060 4.350 -0.000 0.000 0.293 605 T C -0.578 174.147 174.700 0.041 0.000 1.144 605 T CA -0.522 61.633 62.100 0.091 0.000 1.010 605 T CB 1.910 70.835 68.868 0.095 0.000 1.325 605 T HN 0.615 nan 8.240 nan 0.000 0.515 606 M N 1.954 121.607 119.600 0.090 0.000 2.573 606 M HA 0.485 4.965 4.480 -0.000 0.000 0.309 606 M C -2.329 173.996 176.300 0.040 0.000 1.202 606 M CA -2.219 53.108 55.300 0.046 0.000 0.975 606 M CB 1.598 34.284 32.600 0.143 0.000 1.600 606 M HN 0.331 nan 8.290 nan 0.000 0.479 607 P HA 0.083 nan 4.420 nan 0.000 0.260 607 P C -0.930 176.478 177.300 0.180 0.000 1.207 607 P CA 0.275 63.399 63.100 0.040 0.000 0.780 607 P CB -0.357 31.338 31.700 -0.009 0.000 0.789 608 I N 3.015 123.665 120.570 0.132 0.000 2.742 608 I HA 0.026 4.195 4.170 -0.000 0.000 0.287 608 I C 1.719 177.943 176.117 0.179 0.000 1.186 608 I CA 1.435 62.799 61.300 0.107 0.000 1.417 608 I CB -0.640 37.303 38.000 -0.095 0.000 1.377 608 I HN 0.705 nan 8.210 nan 0.000 0.556 609 G N 4.637 113.574 108.800 0.229 0.000 2.232 609 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.226 609 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.226 609 G C 0.199 175.360 174.900 0.435 0.000 0.996 609 G CA -0.459 44.796 45.100 0.258 0.000 0.626 609 G HN 0.598 nan 8.290 nan 0.000 0.509 610 Y N 2.210 122.699 120.300 0.316 0.000 2.677 610 Y HA 0.343 4.893 4.550 -0.000 0.000 0.335 610 Y C 1.793 177.805 175.900 0.186 0.000 1.162 610 Y CA 1.153 59.404 58.100 0.252 0.000 1.483 610 Y CB 0.353 38.923 38.460 0.184 0.000 1.209 610 Y HN 0.872 nan 8.280 nan 0.000 0.528 611 V N 1.893 121.657 119.914 -0.250 0.000 0.550 611 V HA -0.555 3.564 4.120 -0.000 0.000 0.092 611 V C 2.024 178.059 176.094 -0.098 0.000 2.065 611 V CA 2.800 64.934 62.300 -0.277 0.000 3.496 611 V CB -2.293 29.280 31.823 -0.415 0.000 0.788 611 V HN 0.914 nan 8.190 nan 0.000 0.820 612 T N -1.825 112.729 114.554 0.001 0.000 2.737 612 T HA -0.284 4.065 4.350 -0.000 0.000 0.269 612 T C 1.149 175.777 174.700 -0.120 0.000 1.040 612 T CA 2.724 64.830 62.100 0.010 0.000 1.142 612 T CB -0.405 68.563 68.868 0.167 0.000 0.861 612 T HN 0.816 nan 8.240 nan 0.000 0.456 613 H N 0.239 119.220 119.070 -0.149 0.000 2.594 613 H HA 0.504 5.060 4.556 -0.000 0.000 0.279 613 H C 1.609 176.664 175.328 -0.455 0.000 1.042 613 H CA -0.161 55.694 56.048 -0.321 0.000 1.177 613 H CB 0.486 29.979 29.762 -0.449 0.000 1.524 613 H HN 0.594 nan 8.280 nan 0.000 0.537 614 G N -0.043 108.640 108.800 -0.195 0.000 2.141 614 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.231 614 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.231 614 G C -0.303 174.607 174.900 0.017 0.000 0.984 614 G CA -0.402 44.623 45.100 -0.124 0.000 0.660 614 G HN 0.118 nan 8.290 nan 0.000 0.525 615 F N 1.966 121.956 119.950 0.068 0.000 2.375 615 F HA 0.539 5.066 4.527 -0.000 0.000 0.333 615 F C 0.900 176.775 175.800 0.125 0.000 1.104 615 F CA -1.793 56.260 58.000 0.089 0.000 1.149 615 F CB 0.856 39.935 39.000 0.131 0.000 1.190 615 F HN 0.310 nan 8.300 nan 0.000 0.533 616 N N 1.863 120.766 118.700 0.337 0.000 2.447 616 N HA 0.147 4.887 4.740 -0.000 0.000 0.271 616 N C 0.778 176.490 175.510 0.338 0.000 1.226 616 N CA -0.608 52.634 53.050 0.319 0.000 0.980 616 N CB 0.328 38.900 38.487 0.141 0.000 1.206 616 N HN 0.475 nan 8.380 nan 0.000 0.558 617 L N 0.114 121.496 121.223 0.266 0.000 2.043 617 L HA -0.178 4.162 4.340 -0.000 0.000 0.212 617 L C 2.421 179.180 176.870 -0.185 0.000 1.075 617 L CA 1.930 56.745 54.840 -0.041 0.000 0.752 617 L CB -0.979 41.059 42.059 -0.033 0.000 0.891 617 L HN 0.890 nan 8.230 nan 0.000 0.432 618 E N -0.650 119.197 120.200 -0.589 0.000 2.038 618 E HA -0.282 4.068 4.350 -0.000 0.000 0.195 618 E C 2.033 178.364 176.600 -0.447 0.000 1.000 618 E CA 1.816 57.634 56.400 -0.970 0.000 0.803 618 E CB -0.146 28.892 29.700 -1.102 0.000 0.750 618 E HN 0.617 nan 8.360 nan 0.000 0.448 619 E N -0.176 119.823 120.200 -0.335 0.000 2.110 619 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 619 E C 1.965 178.213 176.600 -0.588 0.000 0.988 619 E CA 0.959 57.087 56.400 -0.453 0.000 0.804 619 E CB -0.127 29.301 29.700 -0.454 0.000 0.745 619 E HN 0.395 nan 8.360 nan 0.000 0.458 620 A N 1.081 123.729 122.820 -0.286 0.000 1.969 620 A HA -0.026 4.293 4.320 -0.000 0.000 0.218 620 A C 2.310 179.874 177.584 -0.034 0.000 1.169 620 A CA 1.387 53.376 52.037 -0.080 0.000 0.635 620 A CB -0.433 18.706 19.000 0.232 0.000 0.810 620 A HN 0.287 nan 8.150 nan 0.000 0.445 621 A N -0.069 122.717 122.820 -0.057 0.000 1.969 621 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 621 A C 2.226 179.699 177.584 -0.186 0.000 1.169 621 A CA 1.276 53.224 52.037 -0.149 0.000 0.635 621 A CB -0.402 18.397 19.000 -0.335 0.000 0.810 621 A HN 0.534 nan 8.150 nan 0.000 0.445 622 R N -1.302 119.073 120.500 -0.208 0.000 2.092 622 R HA -0.115 4.225 4.340 -0.000 0.000 0.231 622 R C 2.148 178.351 176.300 -0.162 0.000 1.119 622 R CA 1.475 57.461 56.100 -0.190 0.000 0.970 622 R CB -0.688 29.479 30.300 -0.221 0.000 0.864 622 R HN 0.566 nan 8.270 nan 0.000 0.440 623 c N 0.443 118.930 118.600 -0.188 0.000 2.450 623 c HA 0.044 4.614 4.570 -0.000 0.000 0.279 623 c C 2.554 176.601 174.090 -0.072 0.000 1.335 623 c CA 0.394 56.648 56.329 -0.125 0.000 1.749 623 c CB -0.443 41.999 42.510 -0.113 0.000 1.963 623 c HN 0.435 nan 8.230 nan 0.000 0.501 624 M N 0.255 119.828 119.600 -0.046 0.000 2.374 624 M HA -0.048 4.431 4.480 -0.000 0.000 0.264 624 M C 2.094 178.376 176.300 -0.030 0.000 1.067 624 M CA 1.217 56.516 55.300 -0.002 0.000 1.103 624 M CB -1.107 31.559 32.600 0.110 0.000 1.402 624 M HN 0.436 nan 8.290 nan 0.000 0.444 625 R N -0.512 119.951 120.500 -0.062 0.000 2.127 625 R HA -0.071 4.268 4.340 -0.000 0.000 0.238 625 R C 2.000 178.262 176.300 -0.062 0.000 1.134 625 R CA 1.518 57.581 56.100 -0.061 0.000 0.975 625 R CB -0.412 29.848 30.300 -0.068 0.000 0.865 625 R HN 0.287 nan 8.270 nan 0.000 0.447 626 S N 0.705 116.357 115.700 -0.081 0.000 2.607 626 S HA 0.004 4.474 4.470 -0.000 0.000 0.224 626 S C 0.404 174.930 174.600 -0.123 0.000 0.969 626 S CA -0.005 58.121 58.200 -0.124 0.000 0.927 626 S CB 0.010 63.136 63.200 -0.123 0.000 0.772 626 S HN 0.082 nan 8.310 nan 0.000 0.533 627 L N 2.670 123.843 121.223 -0.082 0.000 2.325 627 L HA 0.292 4.632 4.340 -0.000 0.000 0.284 627 L C 0.973 177.808 176.870 -0.059 0.000 1.089 627 L CA 0.134 54.929 54.840 -0.073 0.000 0.836 627 L CB 0.416 42.442 42.059 -0.055 0.000 1.184 627 L HN -0.077 nan 8.230 nan 0.000 0.444 628 R N 3.405 123.867 120.500 -0.063 0.000 2.189 628 R HA 0.322 4.662 4.340 -0.000 0.000 0.203 628 R C 0.550 176.832 176.300 -0.029 0.000 1.012 628 R CA 0.409 56.488 56.100 -0.035 0.000 1.015 628 R CB 0.112 30.399 30.300 -0.021 0.000 0.938 628 R HN 0.717 nan 8.270 nan 0.000 0.472 629 A N 3.648 126.440 122.820 -0.046 0.000 2.488 629 A HA 0.209 4.529 4.320 -0.000 0.000 0.249 629 A C -2.101 175.462 177.584 -0.035 0.000 1.083 629 A CA -1.287 50.723 52.037 -0.045 0.000 0.768 629 A CB -0.225 18.733 19.000 -0.070 0.000 1.017 629 A HN 0.003 nan 8.150 nan 0.000 0.496 630 P HA 0.249 nan 4.420 nan 0.000 0.261 630 P C -0.394 176.899 177.300 -0.013 0.000 1.183 630 P CA 0.664 63.757 63.100 -0.012 0.000 0.761 630 P CB 0.605 32.303 31.700 -0.004 0.000 0.785 631 A N 3.416 126.227 122.820 -0.015 0.000 2.539 631 A HA 0.559 4.879 4.320 -0.000 0.000 0.296 631 A C -1.058 176.500 177.584 -0.043 0.000 1.073 631 A CA -0.655 51.370 52.037 -0.020 0.000 0.700 631 A CB 1.693 20.677 19.000 -0.027 0.000 1.296 631 A HN 0.266 nan 8.150 nan 0.000 0.405 632 V N 2.189 122.064 119.914 -0.065 0.000 2.311 632 V HA 0.337 4.457 4.120 -0.000 0.000 0.275 632 V C -0.329 175.644 176.094 -0.202 0.000 1.022 632 V CA -0.413 61.781 62.300 -0.176 0.000 0.830 632 V CB 1.096 32.776 31.823 -0.239 0.000 1.012 632 V HN 0.617 nan 8.190 nan 0.000 0.452 633 V N 4.358 124.136 119.914 -0.227 0.000 2.406 633 V HA 0.357 4.477 4.120 -0.000 0.000 0.272 633 V C 0.547 176.415 176.094 -0.377 0.000 1.043 633 V CA -0.011 62.133 62.300 -0.261 0.000 0.915 633 V CB 1.556 33.224 31.823 -0.258 0.000 0.988 633 V HN 0.819 nan 8.190 nan 0.000 0.466 634 S N 4.905 120.419 115.700 -0.310 0.000 2.442 634 S HA 0.695 5.165 4.470 -0.000 0.000 0.297 634 S C -0.430 174.019 174.600 -0.252 0.000 1.131 634 S CA -0.580 57.445 58.200 -0.291 0.000 1.092 634 S CB 1.202 64.321 63.200 -0.135 0.000 0.998 634 S HN 0.844 nan 8.310 nan 0.000 0.478 635 V N 3.202 122.961 119.914 -0.258 0.000 2.994 635 V HA 0.652 4.772 4.120 -0.000 0.000 0.318 635 V C 1.139 177.188 176.094 -0.074 0.000 1.085 635 V CA -0.403 61.771 62.300 -0.211 0.000 0.998 635 V CB 0.954 32.617 31.823 -0.266 0.000 1.063 635 V HN 0.874 nan 8.190 nan 0.000 0.447 636 S N 2.230 117.918 115.700 -0.020 0.000 2.436 636 S HA -0.079 4.390 4.470 -0.000 0.000 0.215 636 S C 1.135 175.759 174.600 0.040 0.000 1.047 636 S CA 1.319 59.546 58.200 0.046 0.000 1.086 636 S CB -0.794 62.461 63.200 0.092 0.000 1.072 636 S HN 1.407 nan 8.310 nan 0.000 0.411 637 S N 2.055 117.775 115.700 0.034 0.000 2.672 637 S HA 0.400 4.870 4.470 -0.000 0.000 0.276 637 S C -2.484 172.125 174.600 0.015 0.000 1.207 637 S CA -1.367 56.853 58.200 0.033 0.000 1.002 637 S CB 0.779 64.002 63.200 0.038 0.000 0.998 637 S HN 0.014 nan 8.310 nan 0.000 0.542 638 P HA 0.072 nan 4.420 nan 0.000 0.229 638 P C -0.057 177.244 177.300 0.002 0.000 1.160 638 P CA 0.825 63.930 63.100 0.009 0.000 0.777 638 P CB -0.150 31.562 31.700 0.021 0.000 0.814 639 D N -0.503 119.903 120.400 0.009 0.000 2.277 639 D HA -0.034 4.606 4.640 -0.000 0.000 0.208 639 D C 1.883 178.185 176.300 0.003 0.000 0.962 639 D CA 0.780 54.784 54.000 0.006 0.000 0.865 639 D CB -0.509 40.300 40.800 0.015 0.000 0.939 639 D HN 0.074 nan 8.370 nan 0.000 0.510 640 A N 0.432 123.257 122.820 0.008 0.000 2.072 640 A HA 0.011 4.331 4.320 -0.000 0.000 0.216 640 A C 2.184 179.775 177.584 0.011 0.000 1.156 640 A CA 0.302 52.347 52.037 0.014 0.000 0.701 640 A CB -0.431 18.573 19.000 0.006 0.000 0.816 640 A HN 0.114 nan 8.150 nan 0.000 0.458 641 V N 0.912 120.819 119.914 -0.012 0.000 2.252 641 V HA -0.298 3.821 4.120 -0.000 0.000 0.249 641 V C 2.993 179.095 176.094 0.012 0.000 1.056 641 V CA 2.675 64.968 62.300 -0.011 0.000 1.022 641 V CB -1.637 30.163 31.823 -0.039 0.000 0.641 641 V HN 0.781 nan 8.190 nan 0.000 0.445 642 T N -1.863 112.677 114.554 -0.022 0.000 2.867 642 T HA -0.185 4.165 4.350 -0.000 0.000 0.268 642 T C 1.739 176.373 174.700 -0.111 0.000 1.057 642 T CA 1.841 63.910 62.100 -0.053 0.000 1.136 642 T CB -0.793 68.043 68.868 -0.054 0.000 0.874 642 T HN 0.579 nan 8.240 nan 0.000 0.466 643 T N 0.803 115.287 114.554 -0.116 0.000 2.701 643 T HA -0.082 4.268 4.350 -0.000 0.000 0.263 643 T C 1.605 176.107 174.700 -0.329 0.000 1.040 643 T CA 1.264 63.200 62.100 -0.274 0.000 1.147 643 T CB -0.821 67.965 68.868 -0.137 0.000 0.865 643 T HN 0.483 nan 8.240 nan 0.000 0.426 644 Y N 2.845 123.066 120.300 -0.130 0.000 2.207 644 Y HA -0.162 4.388 4.550 -0.000 0.000 0.287 644 Y C 2.125 177.995 175.900 -0.050 0.000 1.156 644 Y CA 1.232 59.330 58.100 -0.003 0.000 1.182 644 Y CB -0.518 37.919 38.460 -0.037 0.000 0.979 644 Y HN 0.074 nan 8.280 nan 0.000 0.521 645 N N 0.124 118.792 118.700 -0.053 0.000 2.309 645 N HA -0.089 4.651 4.740 -0.000 0.000 0.182 645 N C 1.960 177.359 175.510 -0.185 0.000 1.018 645 N CA 1.201 54.180 53.050 -0.117 0.000 0.876 645 N CB -0.786 37.680 38.487 -0.036 0.000 0.972 645 N HN 0.566 nan 8.380 nan 0.000 0.434 646 G N -0.349 108.304 108.800 -0.245 0.000 2.394 646 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.214 646 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.214 646 G C 1.044 175.798 174.900 -0.244 0.000 1.176 646 G CA 0.334 45.269 45.100 -0.276 0.000 0.786 646 G HN 0.262 nan 8.290 nan 0.000 0.533 647 Y N -0.129 120.063 120.300 -0.179 0.000 2.352 647 Y HA 0.125 4.675 4.550 -0.000 0.000 0.292 647 Y C 2.450 178.190 175.900 -0.268 0.000 1.136 647 Y CA 0.218 58.195 58.100 -0.205 0.000 1.227 647 Y CB -0.522 37.813 38.460 -0.209 0.000 0.991 647 Y HN 0.178 nan 8.280 nan 0.000 0.545 648 L N -1.036 120.050 121.223 -0.228 0.000 2.095 648 L HA -0.106 4.234 4.340 -0.000 0.000 0.204 648 L C 2.500 179.280 176.870 -0.151 0.000 1.080 648 L CA 2.006 56.683 54.840 -0.272 0.000 0.759 648 L CB -0.871 40.935 42.059 -0.422 0.000 0.914 648 L HN 0.191 nan 8.230 nan 0.000 0.439 649 T N -1.566 112.912 114.554 -0.127 0.000 2.812 649 T HA -0.000 4.349 4.350 -0.000 0.000 0.264 649 T C 1.228 175.891 174.700 -0.063 0.000 1.042 649 T CA 0.979 63.029 62.100 -0.083 0.000 1.140 649 T CB -0.097 68.726 68.868 -0.075 0.000 0.870 649 T HN 0.397 nan 8.240 nan 0.000 0.445 650 S N 1.655 117.318 115.700 -0.062 0.000 2.634 650 S HA 0.332 4.802 4.470 -0.000 0.000 0.254 650 S C 0.471 175.042 174.600 -0.048 0.000 1.299 650 S CA -0.342 57.831 58.200 -0.045 0.000 0.974 650 S CB 0.587 63.766 63.200 -0.034 0.000 1.001 650 S HN 0.766 nan 8.310 nan 0.000 0.584 651 S N 0.355 116.025 115.700 -0.050 0.000 2.600 651 S HA 0.321 4.791 4.470 -0.000 0.000 0.265 651 S C 0.362 174.914 174.600 -0.080 0.000 1.325 651 S CA -0.657 57.497 58.200 -0.077 0.000 1.002 651 S CB 0.849 63.995 63.200 -0.090 0.000 0.921 651 S HN 0.576 nan 8.310 nan 0.000 0.554 652 S N 0.000 115.634 115.700 -0.110 0.000 2.498 652 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 652 S CA 0.000 58.135 58.200 -0.108 0.000 1.107 652 S CB 0.000 63.131 63.200 -0.115 0.000 0.593 652 S HN 0.000 nan 8.310 nan 0.000 0.517