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_D DATA FIRST_RESID 389 DATA SEQUENCE KIKACIDXXX XXXXXXKFLT 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 0.000 176.671 176.600 0.119 0.000 0.988 389 K CA 0.000 56.341 56.287 0.091 0.000 0.838 389 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 390 I N 3.806 124.454 120.570 0.129 0.000 2.389 390 I HA -0.016 4.155 4.170 0.001 0.000 0.295 390 I C 1.409 177.508 176.117 -0.030 0.000 1.117 390 I CA -0.047 61.309 61.300 0.092 0.000 1.317 390 I CB 0.437 38.493 38.000 0.092 0.000 1.431 390 I HN 0.561 nan 8.210 nan 0.000 0.521 391 K N 5.430 125.735 120.400 -0.158 0.000 2.025 391 K HA 0.091 4.412 4.320 0.001 0.000 0.207 391 K C 0.451 176.930 176.600 -0.202 0.000 1.049 391 K CA 1.193 57.322 56.287 -0.264 0.000 0.933 391 K CB 0.235 32.407 32.500 -0.547 0.000 0.714 391 K HN 0.756 nan 8.250 nan 0.000 0.438 392 A N -1.707 120.985 122.820 -0.213 0.000 2.610 392 A HA 0.512 4.833 4.320 0.001 0.000 0.291 392 A C -1.631 175.987 177.584 0.056 0.000 1.086 392 A CA -0.700 51.329 52.037 -0.013 0.000 0.677 392 A CB 1.319 20.399 19.000 0.133 0.000 1.278 392 A HN 0.181 nan 8.150 nan 0.000 0.414 393 C N 1.590 120.944 119.300 0.091 0.000 2.340 393 C HA 0.697 5.157 4.460 0.001 0.000 0.323 393 C C -0.366 174.685 174.990 0.102 0.000 1.260 393 C CA -0.659 58.416 59.018 0.094 0.000 1.464 393 C CB -1.036 26.765 27.740 0.102 0.000 2.156 393 C HN 0.660 nan 8.230 nan 0.000 0.476 394 I N 6.651 127.280 120.570 0.098 0.000 2.598 394 I HA 0.209 4.379 4.170 0.001 0.000 0.284 394 I C 0.269 176.424 176.117 0.064 0.000 1.140 394 I CA 1.356 62.703 61.300 0.078 0.000 1.420 394 I CB 0.414 38.451 38.000 0.062 0.000 1.387 394 I HN 0.753 nan 8.210 nan 0.000 0.553 406 F N 0.136 120.035 119.950 -0.085 0.000 1.863 406 F HA 0.386 4.913 4.527 0.001 0.000 0.395 406 F C 0.690 176.423 175.800 -0.111 0.000 0.946 406 F CA 1.161 59.109 58.000 -0.086 0.000 0.845 406 F CB -1.712 37.252 39.000 -0.059 0.000 0.659 406 F HN 2.153 nan 8.300 nan 0.000 0.513 407 L N 3.423 124.566 121.223 -0.133 0.000 2.409 407 L HA 1.036 5.377 4.340 0.001 0.000 0.272 407 L C -0.245 176.528 176.870 -0.162 0.000 0.980 407 L CA -0.450 54.315 54.840 -0.125 0.000 0.826 407 L CB 1.410 43.417 42.059 -0.086 0.000 1.268 407 L HN 2.230 nan 8.230 nan 0.000 0.407 408 T N 1.479 115.943 114.554 -0.149 0.000 3.094 408 T HA 0.507 4.858 4.350 0.001 0.000 0.373 408 T C -1.371 173.267 174.700 -0.103 0.000 1.806 408 T CA 0.151 62.169 62.100 -0.136 0.000 1.107 408 T CB 1.102 69.866 68.868 -0.173 0.000 1.632 408 T HN 1.960 nan 8.240 nan 0.000 0.488 409 N N 2.097 120.743 118.700 -0.091 0.000 2.362 409 N HA 0.860 5.600 4.740 0.001 0.000 0.299 409 N C -1.769 173.680 175.510 -0.102 0.000 1.170 409 N CA -0.754 52.248 53.050 -0.079 0.000 0.825 409 N CB 1.570 40.013 38.487 -0.073 0.000 1.299 409 N HN 0.997 nan 8.380 nan 0.000 0.502 410 K N -0.247 120.111 120.400 -0.070 0.000 3.733 410 K HA -0.060 4.261 4.320 0.001 0.000 0.880 410 K C -1.692 174.959 176.600 0.085 0.000 1.933 410 K CA -0.011 56.247 56.287 -0.047 0.000 1.500 410 K CB -0.835 31.511 32.500 -0.256 0.000 3.255 410 K HN 0.536 nan 8.250 nan 0.000 0.118 411 L N 2.908 124.219 121.223 0.147 0.000 2.346 411 L HA 0.624 4.964 4.340 0.001 0.000 0.274 411 L C -0.658 176.296 176.870 0.140 0.000 1.007 411 L CA -1.239 53.688 54.840 0.144 0.000 0.818 411 L CB 1.321 43.407 42.059 0.046 0.000 1.284 411 L HN 0.399 nan 8.230 nan 0.000 0.424 412 L N 3.950 125.174 121.223 0.002 0.000 2.295 412 L HA 0.531 4.872 4.340 0.001 0.000 0.281 412 L C -0.715 175.775 176.870 -0.632 0.000 1.018 412 L CA 0.061 54.712 54.840 -0.315 0.000 0.841 412 L CB 0.854 42.657 42.059 -0.426 0.000 1.218 412 L HN 0.411 nan 8.230 nan 0.000 0.424 413 L N 4.270 125.162 121.223 -0.552 0.000 2.344 413 L HA 0.592 4.933 4.340 0.001 0.000 0.272 413 L C -0.944 175.514 176.870 -0.686 0.000 1.035 413 L CA -0.633 53.868 54.840 -0.564 0.000 0.807 413 L CB 1.333 43.277 42.059 -0.192 0.000 1.237 413 L HN 0.339 nan 8.230 nan 0.000 0.442 414 F N 0.636 120.562 119.950 -0.040 0.000 2.495 414 F HA 0.791 5.319 4.527 0.003 0.000 0.327 414 F C 0.307 176.210 175.800 0.171 0.000 1.103 414 F CA -0.606 57.354 58.000 -0.065 0.000 0.949 414 F CB 1.825 40.634 39.000 -0.319 0.000 1.142 414 F HN 0.461 nan 8.300 nan 0.000 0.457 415 A N 1.395 124.431 122.820 0.361 0.000 2.485 415 A HA 0.773 5.094 4.320 0.001 0.000 0.292 415 A C -1.253 176.564 177.584 0.389 0.000 1.147 415 A CA -0.771 51.476 52.037 0.349 0.000 0.750 415 A CB 1.207 20.270 19.000 0.105 0.000 1.331 415 A HN 0.745 nan 8.150 nan 0.000 0.419 416 D N -0.607 119.935 120.400 0.235 0.000 2.529 416 D HA 0.413 5.054 4.640 0.001 0.000 0.273 416 D C 1.051 177.447 176.300 0.159 0.000 1.197 416 D CA -0.662 53.448 54.000 0.184 0.000 1.070 416 D CB 0.271 41.093 40.800 0.037 0.000 1.134 416 D HN 0.155 nan 8.370 nan 0.000 0.590 417 I N 0.157 120.809 120.570 0.137 0.000 2.163 417 I HA -0.244 3.927 4.170 0.001 0.000 0.243 417 I C 1.643 177.853 176.117 0.155 0.000 1.085 417 I CA 1.302 62.689 61.300 0.145 0.000 1.347 417 I CB -1.192 36.868 38.000 0.099 0.000 1.044 417 I HN 0.445 nan 8.210 nan 0.000 0.408 418 N N 0.739 119.500 118.700 0.102 0.000 2.223 418 N HA -0.117 4.624 4.740 0.001 0.000 0.185 418 N C 1.638 177.222 175.510 0.122 0.000 1.016 418 N CA 1.564 54.659 53.050 0.076 0.000 0.863 418 N CB 0.063 38.572 38.487 0.036 0.000 0.983 418 N HN 0.561 nan 8.380 nan 0.000 0.429 419 G N 0.392 109.291 108.800 0.166 0.000 2.192 419 G HA2 -0.204 3.757 3.960 0.001 0.000 0.193 419 G HA3 -0.204 3.757 3.960 0.001 0.000 0.193 419 G C -0.006 174.935 174.900 0.069 0.000 0.999 419 G CA -0.360 44.852 45.100 0.187 0.000 0.659 419 G HN 0.271 nan 8.290 nan 0.000 0.503 420 K N 1.403 121.828 120.400 0.042 0.000 2.339 420 K HA 0.494 4.815 4.320 0.001 0.000 0.286 420 K C 0.740 177.350 176.600 0.018 0.000 1.050 420 K CA -0.499 55.793 56.287 0.007 0.000 0.956 420 K CB 0.258 32.747 32.500 -0.018 0.000 0.990 420 K HN 0.291 nan 8.250 nan 0.000 0.475 421 L N 4.347 125.588 121.223 0.031 0.000 2.452 421 L HA 0.075 4.415 4.340 0.001 0.000 0.267 421 L C 0.271 177.214 176.870 0.122 0.000 1.188 421 L CA -0.434 54.467 54.840 0.102 0.000 0.821 421 L CB 0.083 42.180 42.059 0.063 0.000 1.102 421 L HN 0.526 nan 8.230 nan 0.000 0.470 422 Y N 1.290 121.650 120.300 0.099 0.000 2.379 422 Y HA -0.067 4.483 4.550 -0.001 0.000 0.337 422 Y C 1.637 177.618 175.900 0.135 0.000 1.238 422 Y CA 0.344 58.526 58.100 0.136 0.000 1.405 422 Y CB 0.221 38.791 38.460 0.183 0.000 1.310 422 Y HN 0.488 nan 8.280 nan 0.000 0.569 423 H N 1.041 120.214 119.070 0.172 0.000 2.319 423 H HA -0.229 4.328 4.556 0.001 0.000 0.297 423 H C 1.096 176.499 175.328 0.125 0.000 1.097 423 H CA 2.420 58.534 56.048 0.109 0.000 1.285 423 H CB 0.272 30.082 29.762 0.079 0.000 1.368 423 H HN 0.788 nan 8.280 nan 0.000 0.495 424 D N -0.420 120.125 120.400 0.242 0.000 2.144 424 D HA -0.086 4.554 4.640 0.001 0.000 0.199 424 D C 2.284 178.645 176.300 0.101 0.000 0.984 424 D CA 1.008 55.104 54.000 0.160 0.000 0.834 424 D CB -0.159 40.767 40.800 0.209 0.000 0.955 424 D HN 0.239 nan 8.370 nan 0.000 0.465 425 S N -0.043 115.744 115.700 0.145 0.000 2.461 425 S HA -0.101 4.370 4.470 0.001 0.000 0.228 425 S C 1.772 176.388 174.600 0.028 0.000 1.005 425 S CA 0.382 58.626 58.200 0.073 0.000 0.942 425 S CB 0.132 63.384 63.200 0.087 0.000 0.776 425 S HN 0.155 nan 8.310 nan 0.000 0.514 426 Q N 2.148 121.959 119.800 0.018 0.000 2.172 426 Q HA 0.060 4.401 4.340 0.001 0.000 0.200 426 Q C 1.514 177.480 176.000 -0.057 0.000 0.964 426 Q CA 1.177 56.964 55.803 -0.026 0.000 0.855 426 Q CB -0.153 28.553 28.738 -0.052 0.000 0.918 426 Q HN 0.328 nan 8.270 nan 0.000 0.444 427 N N -0.649 118.000 118.700 -0.085 0.000 2.396 427 N HA -0.065 4.676 4.740 0.001 0.000 0.180 427 N C 1.263 176.753 175.510 -0.033 0.000 1.028 427 N CA 0.875 53.880 53.050 -0.076 0.000 0.893 427 N CB -0.076 38.357 38.487 -0.091 0.000 0.967 427 N HN 0.370 nan 8.380 nan 0.000 0.440 428 M N 0.346 119.935 119.600 -0.019 0.000 2.460 428 M HA 0.007 4.487 4.480 0.001 0.000 0.263 428 M C 0.188 176.484 176.300 -0.006 0.000 1.071 428 M CA 0.518 55.813 55.300 -0.010 0.000 1.096 428 M CB 0.027 32.621 32.600 -0.010 0.000 1.408 428 M HN 0.001 nan 8.290 nan 0.000 0.463 429 L N 0.844 122.063 121.223 -0.006 0.000 2.417 429 L HA 0.112 4.452 4.340 0.001 0.000 0.268 429 L C 0.612 177.482 176.870 0.001 0.000 1.158 429 L CA -0.144 54.698 54.840 0.004 0.000 0.819 429 L CB 0.377 42.441 42.059 0.008 0.000 1.112 429 L HN 0.095 nan 8.230 nan 0.000 0.458 430 R N 2.376 122.879 120.500 0.006 0.000 2.835 430 R HA 0.214 4.555 4.340 0.001 0.000 0.290 430 R C 0.373 176.678 176.300 0.008 0.000 1.410 430 R CA -0.048 56.054 56.100 0.003 0.000 1.590 430 R CB 0.882 31.182 30.300 -0.001 0.000 1.288 430 R HN 0.959 nan 8.270 nan 0.000 0.637 431 G N 1.621 110.428 108.800 0.011 0.000 2.323 431 G HA2 -0.324 3.637 3.960 0.001 0.000 0.292 431 G HA3 -0.324 3.637 3.960 0.001 0.000 0.292 431 G C -0.145 174.770 174.900 0.025 0.000 1.040 431 G CA 0.365 45.474 45.100 0.016 0.000 0.942 431 G HN 0.407 nan 8.290 nan 0.000 0.506 432 E N -0.381 119.842 120.200 0.038 0.000 2.318 432 E HA 0.444 4.795 4.350 0.001 0.000 0.265 432 E C 0.133 176.784 176.600 0.086 0.000 1.069 432 E CA -0.646 55.788 56.400 0.058 0.000 0.893 432 E CB 0.783 30.525 29.700 0.069 0.000 1.076 432 E HN 0.238 nan 8.360 nan 0.000 0.414 433 D N 1.666 122.130 120.400 0.107 0.000 2.348 433 D HA -0.012 4.629 4.640 0.001 0.000 0.259 433 D C -0.267 176.187 176.300 0.257 0.000 1.296 433 D CA 0.165 54.249 54.000 0.141 0.000 0.931 433 D CB 0.381 41.253 40.800 0.120 0.000 1.067 433 D HN 0.200 nan 8.370 nan 0.000 0.503 434 M N 2.617 122.303 119.600 0.143 0.000 2.738 434 M HA 0.082 4.563 4.480 0.001 0.000 0.295 434 M C 1.110 177.366 176.300 -0.075 0.000 1.266 434 M CA 0.041 55.352 55.300 0.019 0.000 0.985 434 M CB -0.105 32.474 32.600 -0.036 0.000 1.365 434 M HN 0.249 nan 8.290 nan 0.000 0.492 435 S N 0.648 116.389 115.700 0.069 0.000 2.446 435 S HA -0.039 4.431 4.470 0.001 0.000 0.225 435 S C 1.515 176.152 174.600 0.062 0.000 1.016 435 S CA 0.466 58.698 58.200 0.053 0.000 0.943 435 S CB -0.260 62.995 63.200 0.091 0.000 0.786 435 S HN 0.664 nan 8.310 nan 0.000 0.508 436 F N 1.123 121.100 119.950 0.045 0.000 2.269 436 F HA 0.110 4.638 4.527 0.002 0.000 0.301 436 F C 1.630 177.488 175.800 0.097 0.000 1.082 436 F CA 0.402 58.437 58.000 0.058 0.000 1.360 436 F CB -0.576 38.449 39.000 0.043 0.000 1.041 436 F HN 0.091 nan 8.300 nan 0.000 0.512 437 L N 0.492 121.315 121.223 -0.666 0.000 2.240 437 L HA 0.057 4.398 4.340 0.001 0.000 0.211 437 L C 2.104 178.974 176.870 -0.001 0.000 1.106 437 L CA 1.473 56.066 54.840 -0.412 0.000 0.793 437 L CB -0.761 40.925 42.059 -0.621 0.000 0.927 437 L HN 0.169 nan 8.230 nan 0.000 0.446 438 E N -1.253 118.923 120.200 -0.040 0.000 2.447 438 E HA -0.083 4.267 4.350 0.001 0.000 0.195 438 E C 1.876 178.482 176.600 0.009 0.000 1.028 438 E CA 0.276 56.680 56.400 0.006 0.000 0.876 438 E CB 0.228 29.919 29.700 -0.014 0.000 0.885 438 E HN 0.102 nan 8.360 nan 0.000 0.500 439 K N 0.145 120.568 120.400 0.038 0.000 2.288 439 K HA -0.039 4.282 4.320 0.001 0.000 0.201 439 K C 0.116 176.726 176.600 0.017 0.000 1.048 439 K CA 1.243 57.555 56.287 0.043 0.000 0.956 439 K CB 0.260 32.812 32.500 0.086 0.000 0.746 439 K HN 0.078 nan 8.250 nan 0.000 0.461 440 D N -0.892 119.515 120.400 0.012 0.000 2.513 440 D HA 0.189 4.829 4.640 0.001 0.000 0.222 440 D C -0.774 175.149 176.300 -0.628 0.000 1.210 440 D CA -0.113 53.812 54.000 -0.125 0.000 0.825 440 D CB 0.862 41.720 40.800 0.096 0.000 1.037 440 D HN 0.114 nan 8.370 nan 0.000 0.506 441 A N 2.002 124.496 122.820 -0.544 0.000 2.407 441 A HA 0.489 4.810 4.320 0.001 0.000 0.248 441 A C -1.845 175.518 177.584 -0.368 0.000 1.082 441 A CA -0.817 50.840 52.037 -0.634 0.000 0.785 441 A CB -0.017 18.870 19.000 -0.189 0.000 1.020 441 A HN 0.008 nan 8.150 nan 0.000 0.489 442 P HA 0.501 nan 4.420 nan 0.000 0.279 442 P C -1.309 175.770 177.300 -0.370 0.000 1.252 442 P CA -0.024 62.921 63.100 -0.259 0.000 0.811 442 P CB 0.450 32.096 31.700 -0.089 0.000 1.035 443 Y N -0.720 119.594 120.300 0.023 0.000 2.587 443 Y HA 0.531 5.081 4.550 -0.000 0.000 0.337 443 Y C 0.960 176.881 175.900 0.035 0.000 1.065 443 Y CA -1.025 57.093 58.100 0.031 0.000 1.126 443 Y CB 1.388 39.870 38.460 0.036 0.000 1.279 443 Y HN 0.159 nan 8.280 nan 0.000 0.489 444 M N 0.494 120.227 119.600 0.221 0.000 2.471 444 M HA 0.414 4.895 4.480 0.001 0.000 0.309 444 M C -0.821 175.557 176.300 0.130 0.000 1.186 444 M CA -0.874 54.508 55.300 0.136 0.000 1.008 444 M CB 1.290 33.950 32.600 0.101 0.000 1.551 444 M HN 0.278 nan 8.290 nan 0.000 0.477 445 V N 2.189 122.161 119.914 0.098 0.000 2.485 445 V HA 0.284 4.404 4.120 0.001 0.000 0.287 445 V C 0.959 177.092 176.094 0.065 0.000 1.022 445 V CA 1.542 63.892 62.300 0.083 0.000 1.067 445 V CB 0.083 31.952 31.823 0.076 0.000 0.967 445 V HN 1.130 nan 8.190 nan 0.000 0.479 446 G N 4.084 112.916 108.800 0.054 0.000 2.179 446 G HA2 -0.163 3.798 3.960 0.001 0.000 0.220 446 G HA3 -0.163 3.798 3.960 0.001 0.000 0.220 446 G C -0.164 174.758 174.900 0.037 0.000 0.990 446 G CA -0.190 44.933 45.100 0.039 0.000 0.646 446 G HN 0.658 nan 8.290 nan 0.000 0.517 447 D N 0.703 121.128 120.400 0.042 0.000 2.348 447 D HA 0.467 5.107 4.640 0.001 0.000 0.253 447 D C 0.429 176.705 176.300 -0.040 0.000 1.161 447 D CA 0.190 54.209 54.000 0.033 0.000 0.876 447 D CB 1.697 42.557 40.800 0.100 0.000 1.160 447 D HN 0.151 nan 8.370 nan 0.000 0.459 448 V N 4.343 124.249 119.914 -0.013 0.000 2.370 448 V HA 0.391 4.512 4.120 0.001 0.000 0.283 448 V C 0.207 176.296 176.094 -0.009 0.000 1.023 448 V CA -0.697 61.590 62.300 -0.022 0.000 0.857 448 V CB 1.070 32.896 31.823 0.005 0.000 0.985 448 V HN 0.299 nan 8.190 nan 0.000 0.443 449 I N 4.180 124.737 120.570 -0.021 0.000 2.406 449 I HA 0.584 4.755 4.170 0.001 0.000 0.290 449 I C 0.122 176.327 176.117 0.146 0.000 0.999 449 I CA 0.059 61.401 61.300 0.070 0.000 1.124 449 I CB 2.175 40.188 38.000 0.022 0.000 1.289 449 I HN 0.553 nan 8.210 nan 0.000 0.441 450 T N 2.954 117.575 114.554 0.112 0.000 2.861 450 T HA 0.508 4.859 4.350 0.001 0.000 0.287 450 T C -0.377 174.222 174.700 -0.169 0.000 1.003 450 T CA -0.839 61.269 62.100 0.014 0.000 0.977 450 T CB 1.628 70.504 68.868 0.014 0.000 0.996 450 T HN 0.446 nan 8.240 nan 0.000 0.448 451 S N 2.037 117.492 115.700 -0.408 0.000 2.389 451 S HA 0.580 5.050 4.470 0.001 0.000 0.201 451 S C 0.855 175.235 174.600 -0.368 0.000 1.422 451 S CA 0.417 58.241 58.200 -0.627 0.000 1.216 451 S CB -0.643 61.592 63.200 -1.607 0.000 1.130 451 S HN 1.381 nan 8.310 nan 0.000 0.465 452 G N 4.407 113.084 108.800 -0.205 0.000 2.609 452 G HA2 -0.290 3.671 3.960 0.001 0.000 0.288 452 G HA3 -0.290 3.671 3.960 0.001 0.000 0.288 452 G C 0.395 175.239 174.900 -0.093 0.000 1.211 452 G CA 0.660 45.682 45.100 -0.130 0.000 0.963 452 G HN 0.564 nan 8.290 nan 0.000 0.541 453 D N 0.885 121.238 120.400 -0.079 0.000 2.271 453 D HA 0.171 4.811 4.640 0.001 0.000 0.206 453 D C 1.446 177.743 176.300 -0.004 0.000 0.967 453 D CA 0.352 54.326 54.000 -0.043 0.000 0.867 453 D CB 0.055 40.830 40.800 -0.042 0.000 0.960 453 D HN 0.452 nan 8.370 nan 0.000 0.509 454 I N 1.506 122.062 120.570 -0.025 0.000 2.505 454 I HA 0.005 4.176 4.170 0.001 0.000 0.287 454 I C 0.040 176.191 176.117 0.057 0.000 1.104 454 I CA 0.591 61.910 61.300 0.032 0.000 1.387 454 I CB 0.688 38.732 38.000 0.073 0.000 1.404 454 I HN -0.282 nan 8.210 nan 0.000 0.528 455 T N 5.290 119.896 114.554 0.086 0.000 2.812 455 T HA 0.486 4.837 4.350 0.001 0.000 0.282 455 T C -0.656 174.033 174.700 -0.018 0.000 0.990 455 T CA -0.524 61.617 62.100 0.069 0.000 0.960 455 T CB 0.931 69.878 68.868 0.131 0.000 0.948 455 T HN 0.489 nan 8.240 nan 0.000 0.438 456 C N 2.625 121.923 119.300 -0.004 0.000 2.455 456 C HA 0.849 5.309 4.460 0.001 0.000 0.320 456 C C 0.072 175.004 174.990 -0.096 0.000 1.226 456 C CA -0.865 58.105 59.018 -0.080 0.000 1.569 456 C CB 1.100 28.806 27.740 -0.058 0.000 2.200 456 C HN 0.780 nan 8.230 nan 0.000 0.491 457 V N 3.801 123.665 119.914 -0.085 0.000 2.588 457 V HA 0.579 4.700 4.120 0.001 0.000 0.304 457 V C -0.597 175.522 176.094 0.041 0.000 1.042 457 V CA -0.287 62.001 62.300 -0.020 0.000 0.877 457 V CB 2.096 33.930 31.823 0.019 0.000 0.996 457 V HN 0.736 nan 8.190 nan 0.000 0.425 458 V N 8.282 128.199 119.914 0.005 0.000 2.405 458 V HA 0.323 4.444 4.120 0.001 0.000 0.264 458 V C 0.337 176.481 176.094 0.083 0.000 1.048 458 V CA 0.036 62.374 62.300 0.062 0.000 0.966 458 V CB 0.645 32.499 31.823 0.051 0.000 1.015 458 V HN 0.741 nan 8.190 nan 0.000 0.477 459 I N 5.013 125.646 120.570 0.105 0.000 2.676 459 I HA 0.714 4.885 4.170 0.001 0.000 0.309 459 I C -2.297 173.887 176.117 0.111 0.000 0.990 459 I CA -2.587 58.732 61.300 0.032 0.000 1.168 459 I CB 1.591 39.493 38.000 -0.162 0.000 1.343 459 I HN 0.329 nan 8.210 nan 0.000 0.482 460 P HA 0.096 nan 4.420 nan 0.000 0.274 460 P C -0.719 176.746 177.300 0.274 0.000 1.231 460 P CA -0.336 62.869 63.100 0.175 0.000 0.790 460 P CB 1.260 33.059 31.700 0.166 0.000 0.951 461 S N 0.912 116.726 115.700 0.189 0.000 2.438 461 S HA 0.141 4.611 4.470 0.001 0.000 0.293 461 S C 1.199 175.780 174.600 -0.032 0.000 1.141 461 S CA -0.631 57.652 58.200 0.138 0.000 1.080 461 S CB 0.132 63.399 63.200 0.111 0.000 0.978 461 S HN 0.394 nan 8.310 nan 0.000 0.479 462 K N 3.877 124.104 120.400 -0.287 0.000 2.097 462 K HA -0.091 4.230 4.320 0.001 0.000 0.205 462 K C 1.821 178.298 176.600 -0.205 0.000 1.050 462 K CA 1.469 57.471 56.287 -0.474 0.000 0.938 462 K CB -0.054 31.857 32.500 -0.981 0.000 0.718 462 K HN 0.736 nan 8.250 nan 0.000 0.442 463 K N -0.718 119.608 120.400 -0.123 0.000 2.283 463 K HA -0.025 4.296 4.320 0.001 0.000 0.202 463 K C 1.425 178.012 176.600 -0.023 0.000 1.048 463 K CA 1.277 57.536 56.287 -0.046 0.000 0.948 463 K CB 0.059 32.550 32.500 -0.015 0.000 0.742 463 K HN 0.022 nan 8.250 nan 0.000 0.458 464 A N 0.709 123.517 122.820 -0.020 0.000 2.345 464 A HA 0.446 4.766 4.320 0.001 0.000 0.225 464 A C 1.407 178.989 177.584 -0.002 0.000 1.243 464 A CA 0.196 52.234 52.037 0.000 0.000 0.875 464 A CB -0.118 18.893 19.000 0.019 0.000 0.929 464 A HN 0.522 nan 8.150 nan 0.000 0.502 465 G N -1.562 107.224 108.800 -0.023 0.000 2.201 465 G HA2 -0.020 3.941 3.960 0.001 0.000 0.212 465 G HA3 -0.020 3.941 3.960 0.001 0.000 0.212 465 G C 0.773 175.665 174.900 -0.012 0.000 0.994 465 G CA 0.019 45.108 45.100 -0.018 0.000 0.644 465 G HN 1.414 nan 8.290 nan 0.000 0.508 466 G N 0.780 109.574 108.800 -0.010 0.000 2.414 466 G HA2 0.539 4.500 3.960 0.001 0.000 0.236 466 G HA3 0.539 4.500 3.960 0.001 0.000 0.236 466 G C 0.600 175.541 174.900 0.069 0.000 1.293 466 G CA 1.361 46.496 45.100 0.058 0.000 0.869 466 G HN 1.399 nan 8.290 nan 0.000 0.556 467 T N -1.140 113.503 114.554 0.149 0.000 2.948 467 T HA 0.463 4.814 4.350 0.001 0.000 0.285 467 T C 1.528 176.387 174.700 0.266 0.000 1.019 467 T CA -0.022 62.175 62.100 0.162 0.000 1.013 467 T CB 1.483 70.401 68.868 0.082 0.000 1.117 467 T HN 0.277 nan 8.240 nan 0.000 0.533 468 T N 0.803 115.479 114.554 0.203 0.000 2.788 468 T HA -0.071 4.280 4.350 0.001 0.000 0.268 468 T C 1.645 176.346 174.700 0.001 0.000 1.044 468 T CA 1.583 63.740 62.100 0.096 0.000 1.139 468 T CB -0.379 68.528 68.868 0.066 0.000 0.867 468 T HN 0.722 nan 8.240 nan 0.000 0.454 469 E N 1.048 121.263 120.200 0.025 0.000 2.106 469 E HA 0.043 4.394 4.350 0.001 0.000 0.192 469 E C 2.116 178.717 176.600 0.002 0.000 0.984 469 E CA 0.866 57.270 56.400 0.007 0.000 0.806 469 E CB -0.379 29.332 29.700 0.018 0.000 0.750 469 E HN 0.445 nan 8.360 nan 0.000 0.458 470 M N -0.288 119.326 119.600 0.024 0.000 2.132 470 M HA -0.097 4.384 4.480 0.001 0.000 0.263 470 M C 2.078 178.370 176.300 -0.014 0.000 1.065 470 M CA 0.925 56.241 55.300 0.026 0.000 1.122 470 M CB -0.086 32.554 32.600 0.067 0.000 1.365 470 M HN 0.167 nan 8.290 nan 0.000 0.411 471 L N -0.785 120.394 121.223 -0.072 0.000 2.027 471 L HA -0.113 4.228 4.340 0.001 0.000 0.206 471 L C 2.470 179.234 176.870 -0.176 0.000 1.074 471 L CA 1.729 56.439 54.840 -0.216 0.000 0.745 471 L CB -0.682 41.040 42.059 -0.561 0.000 0.898 471 L HN 0.120 nan 8.230 nan 0.000 0.433 472 S N -0.845 114.774 115.700 -0.136 0.000 2.399 472 S HA -0.222 4.249 4.470 0.001 0.000 0.231 472 S C 2.228 176.802 174.600 -0.043 0.000 1.022 472 S CA 1.435 59.583 58.200 -0.087 0.000 0.983 472 S CB -0.296 62.868 63.200 -0.059 0.000 0.803 472 S HN 0.471 nan 8.310 nan 0.000 0.480 473 R N 0.179 120.660 120.500 -0.031 0.000 2.115 473 R HA 0.093 4.434 4.340 0.001 0.000 0.226 473 R C 2.263 178.560 176.300 -0.005 0.000 1.100 473 R CA 1.113 57.208 56.100 -0.008 0.000 0.980 473 R CB -0.357 29.944 30.300 0.002 0.000 0.875 473 R HN 0.391 nan 8.270 nan 0.000 0.445 474 A N 0.270 123.079 122.820 -0.017 0.000 1.968 474 A HA -0.069 4.252 4.320 0.001 0.000 0.217 474 A C 1.871 179.451 177.584 -0.005 0.000 1.169 474 A CA 0.789 52.822 52.037 -0.008 0.000 0.638 474 A CB -0.211 18.780 19.000 -0.015 0.000 0.812 474 A HN 0.256 nan 8.150 nan 0.000 0.446 475 L N -0.455 120.755 121.223 -0.022 0.000 2.217 475 L HA -0.034 4.307 4.340 0.001 0.000 0.211 475 L C 2.136 179.028 176.870 0.038 0.000 1.107 475 L CA 1.538 56.381 54.840 0.005 0.000 0.783 475 L CB -0.223 41.819 42.059 -0.028 0.000 0.919 475 L HN 0.262 nan 8.230 nan 0.000 0.442 476 K N -0.753 119.662 120.400 0.026 0.000 2.439 476 K HA -0.066 4.255 4.320 0.001 0.000 0.197 476 K C 1.657 178.276 176.600 0.031 0.000 1.041 476 K CA 0.560 56.867 56.287 0.033 0.000 0.970 476 K CB 0.082 32.596 32.500 0.023 0.000 0.773 476 K HN 0.217 nan 8.250 nan 0.000 0.479 477 K N 0.531 120.946 120.400 0.025 0.000 2.418 477 K HA 0.056 4.377 4.320 0.001 0.000 0.195 477 K C 0.097 176.713 176.600 0.025 0.000 1.035 477 K CA 0.206 56.508 56.287 0.025 0.000 1.003 477 K CB 0.475 32.989 32.500 0.024 0.000 0.793 477 K HN -0.083 nan 8.250 nan 0.000 0.494 478 V N 4.585 124.512 119.914 0.021 0.000 2.555 478 V HA 0.069 4.189 4.120 0.001 0.000 0.286 478 V C -2.044 174.081 176.094 0.052 0.000 1.044 478 V CA -1.623 60.681 62.300 0.006 0.000 1.026 478 V CB 0.664 32.448 31.823 -0.065 0.000 0.981 478 V HN 0.139 nan 8.190 nan 0.000 0.480 479 P HA 0.115 nan 4.420 nan 0.000 0.271 479 P C -0.352 177.052 177.300 0.173 0.000 1.226 479 P CA -0.147 63.020 63.100 0.112 0.000 0.765 479 P CB 0.636 32.401 31.700 0.108 0.000 0.835 480 V N 4.521 124.494 119.914 0.099 0.000 2.479 480 V HA -0.004 4.117 4.120 0.001 0.000 0.284 480 V C 0.843 176.963 176.094 0.043 0.000 0.981 480 V CA 1.209 63.552 62.300 0.071 0.000 1.139 480 V CB -1.021 30.812 31.823 0.016 0.000 0.947 480 V HN 0.700 nan 8.190 nan 0.000 0.468 481 D N 2.734 123.166 120.400 0.053 0.000 2.851 481 D HA 0.310 4.950 4.640 0.001 0.000 0.339 481 D C -1.010 175.121 176.300 -0.282 0.000 1.347 481 D CA -0.689 53.203 54.000 -0.180 0.000 0.888 481 D CB 2.006 42.577 40.800 -0.382 0.000 1.431 481 D HN 0.557 nan 8.370 nan 0.000 0.509 482 E N 0.397 120.364 120.200 -0.388 0.000 2.174 482 E HA 0.454 4.805 4.350 0.001 0.000 0.282 482 E C -1.147 175.239 176.600 -0.357 0.000 0.992 482 E CA -0.227 56.025 56.400 -0.248 0.000 0.803 482 E CB 1.221 30.868 29.700 -0.089 0.000 1.090 482 E HN 0.195 nan 8.360 nan 0.000 0.396 483 Y N 1.342 121.649 120.300 0.011 0.000 2.512 483 Y HA 0.446 4.997 4.550 0.003 0.000 0.348 483 Y C -0.497 175.543 175.900 0.233 0.000 0.990 483 Y CA -1.149 57.023 58.100 0.120 0.000 1.033 483 Y CB 1.302 39.871 38.460 0.182 0.000 1.259 483 Y HN 0.361 nan 8.280 nan 0.000 0.461 484 I N 1.954 122.718 120.570 0.324 0.000 2.321 484 I HA 0.506 4.676 4.170 0.001 0.000 0.291 484 I C 0.185 176.399 176.117 0.161 0.000 0.998 484 I CA 0.175 61.615 61.300 0.233 0.000 1.227 484 I CB 1.440 39.506 38.000 0.109 0.000 1.368 484 I HN 0.625 nan 8.210 nan 0.000 0.466 485 T N 3.285 117.908 114.554 0.116 0.000 2.696 485 T HA 0.719 5.069 4.350 0.001 0.000 0.291 485 T C -0.316 174.348 174.700 -0.059 0.000 1.095 485 T CA -0.350 61.744 62.100 -0.009 0.000 1.026 485 T CB 1.406 70.239 68.868 -0.058 0.000 1.390 485 T HN 0.671 nan 8.240 nan 0.000 0.513 486 T N -0.573 113.962 114.554 -0.031 0.000 2.841 486 T HA 0.673 5.024 4.350 0.001 0.000 0.276 486 T C -1.104 173.561 174.700 -0.059 0.000 1.003 486 T CA -0.614 61.467 62.100 -0.033 0.000 0.995 486 T CB 0.467 69.395 68.868 0.100 0.000 1.260 486 T HN 0.467 nan 8.240 nan 0.000 0.581 487 Y N 2.378 122.706 120.300 0.047 0.000 2.359 487 Y HA 0.375 4.926 4.550 0.001 0.000 0.334 487 Y C -1.931 173.836 175.900 -0.222 0.000 1.058 487 Y CA -2.073 55.976 58.100 -0.085 0.000 1.244 487 Y CB 0.520 38.936 38.460 -0.073 0.000 1.187 487 Y HN 0.400 nan 8.280 nan 0.000 0.510 488 P HA 0.169 nan 4.420 nan 0.000 0.275 488 P C 0.106 177.082 177.300 -0.540 0.000 1.227 488 P CA 0.002 62.487 63.100 -1.025 0.000 0.781 488 P CB 1.168 31.894 31.700 -1.623 0.000 0.906 489 G N 1.973 110.448 108.800 -0.542 0.000 2.422 489 G HA2 -0.148 3.813 3.960 0.001 0.000 0.290 489 G HA3 -0.148 3.813 3.960 0.001 0.000 0.290 489 G C -0.463 174.526 174.900 0.148 0.000 1.059 489 G CA -0.468 44.591 45.100 -0.069 0.000 1.242 489 G HN 0.571 nan 8.290 nan 0.000 0.520 490 Q N -0.752 119.167 119.800 0.198 0.000 2.337 490 Q HA 0.734 5.075 4.340 0.001 0.000 0.266 490 Q C 0.878 176.988 176.000 0.183 0.000 1.023 490 Q CA -0.131 55.770 55.803 0.163 0.000 0.829 490 Q CB 1.896 30.717 28.738 0.137 0.000 1.306 490 Q HN 0.845 nan 8.270 nan 0.000 0.449 491 G N -0.033 108.814 108.800 0.079 0.000 2.371 491 G HA2 -0.060 3.901 3.960 0.001 0.000 0.177 491 G HA3 -0.060 3.901 3.960 0.001 0.000 0.177 491 G C -0.088 174.799 174.900 -0.021 0.000 1.427 491 G CA 0.041 45.156 45.100 0.025 0.000 0.739 491 G HN 0.603 nan 8.290 nan 0.000 1.033 492 c N 2.558 121.141 118.600 -0.028 0.000 2.610 492 c HA 0.512 5.083 4.570 0.001 0.000 0.382 492 c C 1.875 175.957 174.090 -0.014 0.000 1.287 492 c CA 0.730 57.035 56.329 -0.040 0.000 1.640 492 c CB -1.246 41.240 42.510 -0.041 0.000 2.335 492 c HN 1.649 nan 8.230 nan 0.000 0.577 493 A N 4.311 127.118 122.820 -0.022 0.000 3.413 493 A HA -0.124 4.197 4.320 0.001 0.000 0.268 493 A C 1.012 178.561 177.584 -0.060 0.000 1.128 493 A CA 1.509 53.552 52.037 0.010 0.000 1.062 493 A CB -2.174 16.882 19.000 0.093 0.000 1.121 493 A HN 1.623 nan 8.150 nan 0.000 0.895 494 G N -2.061 106.699 108.800 -0.068 0.000 2.494 494 G HA2 0.478 4.439 3.960 0.001 0.000 0.270 494 G HA3 0.478 4.439 3.960 0.001 0.000 0.270 494 G C -0.057 174.741 174.900 -0.170 0.000 1.423 494 G CA -0.248 44.780 45.100 -0.119 0.000 1.055 494 G HN 0.490 nan 8.290 nan 0.000 0.536 495 Y N 0.126 120.406 120.300 -0.033 0.000 2.411 495 Y HA 0.321 4.872 4.550 0.002 0.000 0.333 495 Y C 1.624 177.474 175.900 -0.084 0.000 1.186 495 Y CA -0.047 58.013 58.100 -0.067 0.000 1.381 495 Y CB 0.660 39.058 38.460 -0.102 0.000 1.273 495 Y HN 0.535 nan 8.280 nan 0.000 0.546 496 T N -0.302 114.293 114.554 0.068 0.000 2.828 496 T HA 0.137 4.488 4.350 0.001 0.000 0.290 496 T C 1.022 175.674 174.700 -0.080 0.000 1.019 496 T CA -0.777 61.306 62.100 -0.029 0.000 1.031 496 T CB 0.810 69.649 68.868 -0.048 0.000 1.001 496 T HN 0.725 nan 8.240 nan 0.000 0.531 497 L N 0.181 121.304 121.223 -0.165 0.000 2.083 497 L HA -0.029 4.312 4.340 0.001 0.000 0.209 497 L C 2.804 179.499 176.870 -0.291 0.000 1.083 497 L CA 1.571 56.209 54.840 -0.337 0.000 0.752 497 L CB -0.438 41.385 42.059 -0.393 0.000 0.899 497 L HN 0.701 nan 8.230 nan 0.000 0.433 498 E N -0.176 119.924 120.200 -0.167 0.000 2.106 498 E HA -0.218 4.133 4.350 0.001 0.000 0.192 498 E C 2.066 178.620 176.600 -0.077 0.000 0.984 498 E CA 1.200 57.534 56.400 -0.110 0.000 0.806 498 E CB 0.090 29.747 29.700 -0.072 0.000 0.750 498 E HN 0.638 nan 8.360 nan 0.000 0.458 499 E N 0.252 120.417 120.200 -0.058 0.000 2.072 499 E HA -0.066 4.285 4.350 0.001 0.000 0.190 499 E C 1.991 178.536 176.600 -0.091 0.000 0.982 499 E CA 0.782 57.162 56.400 -0.033 0.000 0.803 499 E CB -0.007 29.725 29.700 0.054 0.000 0.755 499 E HN 0.155 nan 8.360 nan 0.000 0.453 500 A N 1.448 124.200 122.820 -0.114 0.000 1.930 500 A HA -0.198 4.123 4.320 0.001 0.000 0.217 500 A C 1.980 179.539 177.584 -0.041 0.000 1.175 500 A CA 1.309 53.262 52.037 -0.140 0.000 0.627 500 A CB -0.253 18.694 19.000 -0.090 0.000 0.815 500 A HN 0.013 nan 8.150 nan 0.000 0.443 501 K N -0.776 119.617 120.400 -0.012 0.000 2.032 501 K HA -0.130 4.191 4.320 0.001 0.000 0.209 501 K C 2.072 178.686 176.600 0.023 0.000 1.048 501 K CA 1.937 58.269 56.287 0.075 0.000 0.927 501 K CB -0.278 32.227 32.500 0.009 0.000 0.712 501 K HN 0.562 nan 8.250 nan 0.000 0.441 502 T N 0.517 115.060 114.554 -0.019 0.000 2.821 502 T HA -0.102 4.249 4.350 0.001 0.000 0.267 502 T C 1.908 176.589 174.700 -0.032 0.000 1.046 502 T CA 1.144 63.233 62.100 -0.018 0.000 1.139 502 T CB -0.228 68.626 68.868 -0.023 0.000 0.871 502 T HN 0.289 nan 8.240 nan 0.000 0.454 503 A N 1.436 124.208 122.820 -0.081 0.000 1.902 503 A HA 0.039 4.360 4.320 0.001 0.000 0.217 503 A C 2.300 179.831 177.584 -0.089 0.000 1.181 503 A CA 1.166 53.132 52.037 -0.118 0.000 0.623 503 A CB -0.815 18.046 19.000 -0.231 0.000 0.818 503 A HN 0.478 nan 8.150 nan 0.000 0.443 504 L N -1.091 120.065 121.223 -0.112 0.000 2.109 504 L HA -0.116 4.224 4.340 0.001 0.000 0.207 504 L C 2.496 179.455 176.870 0.148 0.000 1.086 504 L CA 1.433 56.200 54.840 -0.121 0.000 0.760 504 L CB -0.366 41.498 42.059 -0.325 0.000 0.910 504 L HN 0.286 nan 8.230 nan 0.000 0.437 505 K N -0.037 120.416 120.400 0.088 0.000 2.211 505 K HA -0.162 4.159 4.320 0.001 0.000 0.203 505 K C 2.147 178.793 176.600 0.077 0.000 1.050 505 K CA 0.914 57.258 56.287 0.095 0.000 0.945 505 K CB 0.022 32.555 32.500 0.056 0.000 0.732 505 K HN 0.120 nan 8.250 nan 0.000 0.451 506 K N 0.538 120.972 120.400 0.057 0.000 2.228 506 K HA -0.022 4.298 4.320 0.001 0.000 0.202 506 K C 0.548 177.184 176.600 0.061 0.000 1.051 506 K CA 0.144 56.455 56.287 0.041 0.000 0.960 506 K CB 0.047 32.556 32.500 0.015 0.000 0.743 506 K HN 0.140 nan 8.250 nan 0.000 0.458 507 C N 1.673 121.041 119.300 0.114 0.000 2.689 507 C HA 0.096 4.557 4.460 0.001 0.000 0.409 507 C C 1.589 176.637 174.990 0.097 0.000 1.293 507 C CA -0.152 58.954 59.018 0.147 0.000 2.136 507 C CB 0.245 28.173 27.740 0.314 0.000 2.719 507 C HN 0.431 nan 8.230 nan 0.000 0.644 508 K N 1.697 122.127 120.400 0.049 0.000 2.366 508 K HA 0.008 4.328 4.320 0.001 0.000 0.198 508 K C 0.891 177.450 176.600 -0.068 0.000 1.044 508 K CA 0.539 56.824 56.287 -0.002 0.000 0.973 508 K CB 0.036 32.538 32.500 0.003 0.000 0.767 508 K HN 0.622 nan 8.250 nan 0.000 0.475 509 S N 0.820 116.446 115.700 -0.124 0.000 2.592 509 S HA 0.350 4.821 4.470 0.001 0.000 0.271 509 S C -0.151 174.027 174.600 -0.703 0.000 1.326 509 S CA -0.881 57.113 58.200 -0.343 0.000 1.024 509 S CB 1.463 64.461 63.200 -0.336 0.000 0.921 509 S HN 0.269 nan 8.310 nan 0.000 0.527 510 A N 1.977 124.430 122.820 -0.610 0.000 2.309 510 A HA 0.731 5.052 4.320 0.001 0.000 0.298 510 A C -0.909 176.259 177.584 -0.694 0.000 1.165 510 A CA -0.443 51.270 52.037 -0.540 0.000 0.821 510 A CB -0.099 18.721 19.000 -0.300 0.000 1.102 510 A HN 0.586 nan 8.150 nan 0.000 0.500 511 F N 0.439 120.323 119.950 -0.110 0.000 2.532 511 F HA 0.500 5.028 4.527 0.002 0.000 0.321 511 F C -0.823 174.819 175.800 -0.262 0.000 1.089 511 F CA -0.493 57.456 58.000 -0.086 0.000 0.926 511 F CB 1.754 40.730 39.000 -0.040 0.000 1.168 511 F HN 0.476 nan 8.300 nan 0.000 0.459 512 Y N 2.082 122.499 120.300 0.196 0.000 2.478 512 Y HA 0.530 5.081 4.550 0.001 0.000 0.329 512 Y C -0.448 175.478 175.900 0.042 0.000 0.967 512 Y CA -1.053 57.098 58.100 0.085 0.000 1.255 512 Y CB 1.318 39.809 38.460 0.050 0.000 1.103 512 Y HN 0.244 nan 8.280 nan 0.000 0.497 513 V N 5.670 125.627 119.914 0.073 0.000 2.406 513 V HA 0.272 4.393 4.120 0.001 0.000 0.272 513 V C 0.151 176.195 176.094 -0.083 0.000 1.043 513 V CA -0.878 61.349 62.300 -0.122 0.000 0.915 513 V CB 0.816 32.384 31.823 -0.425 0.000 0.988 513 V HN 0.566 nan 8.190 nan 0.000 0.466 514 L N 8.068 129.242 121.223 -0.081 0.000 2.371 514 L HA 0.420 4.760 4.340 0.001 0.000 0.272 514 L C -1.759 175.115 176.870 0.007 0.000 1.124 514 L CA -1.443 53.389 54.840 -0.013 0.000 0.816 514 L CB 1.264 43.326 42.059 0.005 0.000 1.129 514 L HN 0.463 nan 8.230 nan 0.000 0.448 515 P HA 0.076 nan 4.420 nan 0.000 0.274 515 P C -0.472 176.918 177.300 0.151 0.000 1.237 515 P CA -0.385 62.814 63.100 0.165 0.000 0.793 515 P CB 1.246 33.019 31.700 0.121 0.000 0.977 525 I N 3.375 123.939 120.570 -0.009 0.000 2.248 525 I HA -0.261 3.910 4.170 0.001 0.000 0.248 525 I C 1.916 178.021 176.117 -0.020 0.000 1.107 525 I CA 1.255 62.548 61.300 -0.011 0.000 1.373 525 I CB -0.427 37.562 38.000 -0.019 0.000 1.055 525 I HN 0.572 nan 8.210 nan 0.000 0.418 526 L N 0.348 121.557 121.223 -0.023 0.000 2.201 526 L HA -0.056 4.285 4.340 0.001 0.000 0.212 526 L C 2.517 179.351 176.870 -0.059 0.000 1.105 526 L CA 1.262 56.083 54.840 -0.032 0.000 0.775 526 L CB -1.027 41.021 42.059 -0.018 0.000 0.913 526 L HN 0.354 nan 8.230 nan 0.000 0.440 527 G N -0.964 107.800 108.800 -0.059 0.000 2.712 527 G HA2 -0.063 3.897 3.960 0.001 0.000 0.212 527 G HA3 -0.063 3.897 3.960 0.001 0.000 0.212 527 G C 0.606 175.404 174.900 -0.170 0.000 1.142 527 G CA 0.053 45.093 45.100 -0.100 0.000 0.789 527 G HN 0.243 nan 8.290 nan 0.000 0.535 528 T N 1.542 116.018 114.554 -0.129 0.000 2.727 528 T HA 0.448 4.799 4.350 0.001 0.000 0.295 528 T C 0.197 174.735 174.700 -0.270 0.000 0.915 528 T CA -0.308 61.688 62.100 -0.174 0.000 1.066 528 T CB 1.449 70.307 68.868 -0.018 0.000 0.891 528 T HN 0.284 nan 8.240 nan 0.000 0.516 529 V N 0.485 120.131 119.914 -0.446 0.000 3.166 529 V HA 0.876 4.997 4.120 0.001 0.000 0.317 529 V C 0.093 175.925 176.094 -0.436 0.000 1.136 529 V CA -1.023 60.921 62.300 -0.594 0.000 1.035 529 V CB 2.237 33.242 31.823 -1.363 0.000 1.110 529 V HN 0.617 nan 8.190 nan 0.000 0.450 530 S N 1.759 117.277 115.700 -0.303 0.000 2.060 530 S HA 0.494 4.964 4.470 0.001 0.000 0.156 530 S C -1.368 173.340 174.600 0.181 0.000 1.690 530 S CA -0.488 57.675 58.200 -0.061 0.000 1.238 530 S CB -0.356 62.845 63.200 0.003 0.000 1.150 530 S HN 0.632 nan 8.310 nan 0.000 0.437 531 W N 2.921 124.203 121.300 -0.031 0.000 2.627 531 W HA 0.459 5.120 4.660 0.001 0.000 0.339 531 W C 0.200 176.725 176.519 0.009 0.000 1.058 531 W CA -1.842 55.495 57.345 -0.013 0.000 1.223 531 W CB 0.347 29.790 29.460 -0.029 0.000 1.389 531 W HN 0.568 nan 8.180 nan 0.000 0.541 532 N N 0.307 119.153 118.700 0.243 0.000 2.405 532 N HA 0.313 5.054 4.740 0.001 0.000 0.269 532 N C 0.704 176.317 175.510 0.171 0.000 1.249 532 N CA -0.626 52.523 53.050 0.165 0.000 0.974 532 N CB 0.486 39.041 38.487 0.112 0.000 1.204 532 N HN 0.240 nan 8.380 nan 0.000 0.565 533 L N -0.374 120.938 121.223 0.149 0.000 2.042 533 L HA -0.082 4.259 4.340 0.001 0.000 0.210 533 L C 2.546 179.511 176.870 0.157 0.000 1.076 533 L CA 1.698 56.638 54.840 0.165 0.000 0.749 533 L CB -0.600 41.553 42.059 0.156 0.000 0.893 533 L HN 0.734 nan 8.230 nan 0.000 0.432 534 R N -0.462 120.105 120.500 0.111 0.000 2.083 534 R HA -0.199 4.142 4.340 0.001 0.000 0.237 534 R C 2.129 178.454 176.300 0.042 0.000 1.137 534 R CA 2.003 58.149 56.100 0.077 0.000 0.951 534 R CB -0.272 30.054 30.300 0.042 0.000 0.851 534 R HN 0.528 nan 8.270 nan 0.000 0.434 535 E N 0.079 120.284 120.200 0.008 0.000 2.051 535 E HA -0.212 4.139 4.350 0.001 0.000 0.192 535 E C 2.147 178.683 176.600 -0.106 0.000 0.991 535 E CA 1.739 58.059 56.400 -0.132 0.000 0.799 535 E CB -0.113 29.464 29.700 -0.205 0.000 0.748 535 E HN 0.401 nan 8.360 nan 0.000 0.449 536 M N 0.384 120.061 119.600 0.129 0.000 2.175 536 M HA -0.146 4.334 4.480 0.001 0.000 0.264 536 M C 2.237 178.667 176.300 0.216 0.000 1.063 536 M CA 1.208 56.673 55.300 0.275 0.000 1.119 536 M CB -0.113 32.677 32.600 0.318 0.000 1.377 536 M HN 0.103 nan 8.290 nan 0.000 0.415 537 L N -0.515 120.820 121.223 0.186 0.000 2.141 537 L HA -0.128 4.213 4.340 0.001 0.000 0.209 537 L C 2.767 179.724 176.870 0.145 0.000 1.094 537 L CA 0.946 55.908 54.840 0.202 0.000 0.763 537 L CB -0.749 41.506 42.059 0.326 0.000 0.908 537 L HN 0.282 nan 8.230 nan 0.000 0.437 538 A N -0.639 122.232 122.820 0.084 0.000 1.898 538 A HA -0.278 4.043 4.320 0.001 0.000 0.216 538 A C 2.109 179.697 177.584 0.007 0.000 1.181 538 A CA 1.769 53.821 52.037 0.025 0.000 0.620 538 A CB -0.755 18.222 19.000 -0.038 0.000 0.819 538 A HN 0.500 nan 8.150 nan 0.000 0.442 539 H N -0.191 118.826 119.070 -0.088 0.000 2.389 539 H HA 0.090 4.647 4.556 0.001 0.000 0.299 539 H C 2.108 177.439 175.328 0.006 0.000 1.081 539 H CA 1.746 57.759 56.048 -0.058 0.000 1.345 539 H CB -0.127 29.615 29.762 -0.032 0.000 1.393 539 H HN 0.390 nan 8.280 nan 0.000 0.520 540 A N 0.840 123.696 122.820 0.060 0.000 1.930 540 A HA -0.158 4.163 4.320 0.001 0.000 0.217 540 A C 2.236 179.747 177.584 -0.121 0.000 1.175 540 A CA 1.490 53.503 52.037 -0.040 0.000 0.627 540 A CB -0.487 18.481 19.000 -0.054 0.000 0.815 540 A HN 0.822 nan 8.150 nan 0.000 0.443 541 E N 0.657 120.809 120.200 -0.079 0.000 2.152 541 E HA -0.228 4.123 4.350 0.001 0.000 0.192 541 E C 1.743 178.297 176.600 -0.076 0.000 0.983 541 E CA 1.235 57.595 56.400 -0.066 0.000 0.818 541 E CB -0.421 29.300 29.700 0.036 0.000 0.758 541 E HN 0.890 nan 8.360 nan 0.000 0.467 542 E N 1.565 121.706 120.200 -0.097 0.000 2.102 542 E HA -0.108 4.243 4.350 0.001 0.000 0.190 542 E C 2.058 178.575 176.600 -0.138 0.000 0.971 542 E CA 1.452 57.789 56.400 -0.106 0.000 0.821 542 E CB -0.363 29.277 29.700 -0.100 0.000 0.777 542 E HN 0.287 nan 8.360 nan 0.000 0.460 543 T N -1.801 112.622 114.554 -0.217 0.000 3.067 543 T HA 0.108 4.459 4.350 0.001 0.000 0.261 543 T C 1.147 175.767 174.700 -0.133 0.000 1.110 543 T CA 0.439 62.412 62.100 -0.212 0.000 1.113 543 T CB -0.060 68.585 68.868 -0.372 0.000 0.917 543 T HN 0.193 nan 8.240 nan 0.000 0.499 544 R N 0.477 120.902 120.500 -0.126 0.000 3.953 544 R HA -0.121 4.220 4.340 0.001 0.000 0.340 544 R C -0.435 175.811 176.300 -0.090 0.000 1.195 544 R CA 0.742 56.781 56.100 -0.102 0.000 0.929 544 R CB -2.190 28.063 30.300 -0.077 0.000 1.402 544 R HN 0.573 nan 8.270 nan 0.000 0.540 545 K N -0.076 120.273 120.400 -0.086 0.000 2.180 545 K HA 0.177 4.498 4.320 0.001 0.000 0.251 545 K C 0.148 176.710 176.600 -0.064 0.000 1.014 545 K CA -0.501 55.757 56.287 -0.048 0.000 0.913 545 K CB 0.374 32.880 32.500 0.009 0.000 1.008 545 K HN 0.003 nan 8.250 nan 0.000 0.490 546 L N 2.023 123.219 121.223 -0.045 0.000 2.371 546 L HA 0.231 4.572 4.340 0.001 0.000 0.272 546 L C -0.407 176.455 176.870 -0.013 0.000 1.124 546 L CA 0.525 55.337 54.840 -0.046 0.000 0.816 546 L CB 0.717 42.747 42.059 -0.048 0.000 1.129 546 L HN 0.559 nan 8.230 nan 0.000 0.448 547 M N 7.267 126.861 119.600 -0.011 0.000 2.023 547 M HA 0.468 4.949 4.480 0.001 0.000 0.325 547 M C -2.500 173.924 176.300 0.206 0.000 0.963 547 M CA -1.715 53.629 55.300 0.072 0.000 0.928 547 M CB 1.613 34.213 32.600 -0.001 0.000 1.429 547 M HN 0.338 nan 8.290 nan 0.000 0.404 548 P HA 0.240 nan 4.420 nan 0.000 0.276 548 P C -1.208 176.372 177.300 0.466 0.000 1.253 548 P CA -0.022 63.362 63.100 0.473 0.000 0.766 548 P CB 0.436 32.373 31.700 0.395 0.000 0.845 549 I N 3.253 124.039 120.570 0.360 0.000 2.533 549 I HA 0.148 4.318 4.170 0.001 0.000 0.290 549 I C -0.013 175.974 176.117 -0.217 0.000 1.056 549 I CA -0.983 60.410 61.300 0.156 0.000 1.057 549 I CB 1.774 39.887 38.000 0.189 0.000 1.240 549 I HN 0.319 nan 8.210 nan 0.000 0.423 550 C N 6.782 125.795 119.300 -0.479 0.000 2.555 550 C HA 0.187 4.647 4.460 0.001 0.000 0.385 550 C C 1.950 176.764 174.990 -0.292 0.000 1.296 550 C CA -0.207 58.371 59.018 -0.733 0.000 1.757 550 C CB -0.452 26.997 27.740 -0.485 0.000 2.445 550 C HN 0.871 nan 8.230 nan 0.000 0.571 551 M N 2.650 122.094 119.600 -0.261 0.000 2.279 551 M HA -0.077 4.404 4.480 0.001 0.000 0.264 551 M C 1.051 177.230 176.300 -0.203 0.000 1.062 551 M CA 1.585 56.748 55.300 -0.229 0.000 1.099 551 M CB -0.116 32.344 32.600 -0.232 0.000 1.394 551 M HN 0.708 nan 8.290 nan 0.000 0.426 552 D N -0.127 120.164 120.400 -0.181 0.000 2.324 552 D HA 0.054 4.695 4.640 0.001 0.000 0.235 552 D C -0.187 176.039 176.300 -0.122 0.000 1.095 552 D CA 0.358 54.269 54.000 -0.147 0.000 0.871 552 D CB 0.046 40.759 40.800 -0.144 0.000 0.906 552 D HN 0.108 nan 8.370 nan 0.000 0.522 553 V N 2.515 122.359 119.914 -0.116 0.000 2.277 553 V HA 0.131 4.251 4.120 0.001 0.000 0.269 553 V C 1.499 177.548 176.094 -0.075 0.000 1.036 553 V CA -0.641 61.611 62.300 -0.079 0.000 0.821 553 V CB 1.033 32.824 31.823 -0.052 0.000 1.052 553 V HN 0.031 nan 8.190 nan 0.000 0.462 554 R N 3.535 123.992 120.500 -0.072 0.000 2.103 554 R HA -0.192 4.149 4.340 0.001 0.000 0.242 554 R C 2.187 178.458 176.300 -0.048 0.000 1.142 554 R CA 1.544 57.603 56.100 -0.068 0.000 0.960 554 R CB -0.547 29.715 30.300 -0.062 0.000 0.858 554 R HN 0.665 nan 8.270 nan 0.000 0.439 555 A N 1.798 124.600 122.820 -0.031 0.000 1.902 555 A HA -0.111 4.210 4.320 0.001 0.000 0.217 555 A C 2.285 179.871 177.584 0.002 0.000 1.181 555 A CA 1.225 53.255 52.037 -0.011 0.000 0.623 555 A CB -0.433 18.567 19.000 -0.001 0.000 0.818 555 A HN 0.209 nan 8.150 nan 0.000 0.443 556 I N -0.860 119.713 120.570 0.004 0.000 2.286 556 I HA -0.221 3.950 4.170 0.001 0.000 0.245 556 I C 2.505 178.627 176.117 0.007 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 0.242 nan 8.210 nan 0.000 0.417 557 M N 0.415 119.987 119.600 -0.047 0.000 2.213 557 M HA -0.162 4.319 4.480 0.001 0.000 0.263 557 M C 2.562 178.822 176.300 -0.067 0.000 1.062 557 M CA 1.782 57.022 55.300 -0.100 0.000 1.105 557 M CB -1.344 31.161 32.600 -0.158 0.000 1.385 557 M HN 0.298 nan 8.290 nan 0.000 0.417 558 A N -0.052 122.744 122.820 -0.039 0.000 1.898 558 A HA -0.124 4.197 4.320 0.001 0.000 0.216 558 A C 2.286 179.874 177.584 0.007 0.000 1.181 558 A CA 2.194 54.217 52.037 -0.023 0.000 0.620 558 A CB -1.082 17.906 19.000 -0.019 0.000 0.819 558 A HN 0.497 nan 8.150 nan 0.000 0.442 559 T N 0.296 114.868 114.554 0.029 0.000 2.788 559 T HA -0.074 4.277 4.350 0.001 0.000 0.268 559 T C 1.786 176.551 174.700 0.109 0.000 1.044 559 T CA 1.471 63.608 62.100 0.061 0.000 1.139 559 T CB -0.388 68.526 68.868 0.078 0.000 0.867 559 T HN 0.409 nan 8.240 nan 0.000 0.454 560 I N 0.943 121.589 120.570 0.126 0.000 2.202 560 I HA -0.170 4.001 4.170 0.001 0.000 0.242 560 I C 2.748 178.993 176.117 0.213 0.000 1.091 560 I CA 1.338 62.775 61.300 0.227 0.000 1.368 560 I CB -0.328 37.698 38.000 0.044 0.000 1.058 560 I HN 0.227 nan 8.210 nan 0.000 0.410 561 Q N -0.124 119.718 119.800 0.070 0.000 2.297 561 Q HA -0.150 4.191 4.340 0.001 0.000 0.204 561 Q C 2.141 178.172 176.000 0.053 0.000 0.962 561 Q CA 0.902 56.730 55.803 0.042 0.000 0.879 561 Q CB 0.092 28.812 28.738 -0.029 0.000 0.947 561 Q HN 0.218 nan 8.270 nan 0.000 0.462 562 R N 0.266 120.792 120.500 0.043 0.000 2.112 562 R HA 0.040 4.380 4.340 0.001 0.000 0.216 562 R C 1.759 178.052 176.300 -0.012 0.000 1.080 562 R CA 1.087 57.197 56.100 0.016 0.000 0.996 562 R CB 0.048 30.352 30.300 0.006 0.000 0.902 562 R HN 0.032 nan 8.270 nan 0.000 0.449 563 K N -1.191 119.184 120.400 -0.041 0.000 2.137 563 K HA 0.014 4.335 4.320 0.001 0.000 0.202 563 K C -0.354 176.020 176.600 -0.376 0.000 1.052 563 K CA 0.830 56.967 56.287 -0.250 0.000 0.961 563 K CB 0.308 32.591 32.500 -0.360 0.000 0.741 563 K HN 0.062 nan 8.250 nan 0.000 0.452 564 Y N 1.860 122.272 120.300 0.186 0.000 2.915 564 Y HA 0.300 4.851 4.550 0.001 0.000 0.350 564 Y C -0.890 175.159 175.900 0.248 0.000 1.061 564 Y CA -0.998 57.278 58.100 0.293 0.000 1.179 564 Y CB 0.782 39.508 38.460 0.443 0.000 1.180 564 Y HN -0.237 nan 8.280 nan 0.000 0.605 565 K N 0.537 121.099 120.400 0.269 0.000 2.326 565 K HA 0.448 4.768 4.320 0.001 0.000 0.275 565 K C 1.100 177.823 176.600 0.205 0.000 1.018 565 K CA 0.729 57.117 56.287 0.168 0.000 0.962 565 K CB 0.541 33.104 32.500 0.105 0.000 0.953 565 K HN 0.793 nan 8.250 nan 0.000 0.475 566 G N 2.079 110.904 108.800 0.042 0.000 2.157 566 G HA2 -0.279 3.682 3.960 0.001 0.000 0.248 566 G HA3 -0.279 3.682 3.960 0.001 0.000 0.248 566 G C 0.086 174.736 174.900 -0.417 0.000 0.979 566 G CA -0.254 44.822 45.100 -0.041 0.000 0.650 566 G HN 0.601 nan 8.290 nan 0.000 0.529 567 I N 0.754 121.003 120.570 -0.536 0.000 2.588 567 I HA 0.367 4.537 4.170 0.001 0.000 0.283 567 I C 0.696 176.585 176.117 -0.380 0.000 1.119 567 I CA -0.290 60.561 61.300 -0.747 0.000 1.419 567 I CB 0.562 38.349 38.000 -0.354 0.000 1.394 567 I HN 0.014 nan 8.210 nan 0.000 0.562 568 K N 8.958 129.170 120.400 -0.313 0.000 2.356 568 K HA 0.346 4.667 4.320 0.001 0.000 0.243 568 K C -0.742 175.766 176.600 -0.154 0.000 1.072 568 K CA -0.597 55.582 56.287 -0.181 0.000 1.014 568 K CB 0.264 32.696 32.500 -0.112 0.000 1.523 568 K HN 0.579 nan 8.250 nan 0.000 0.455 569 I N 3.738 124.155 120.570 -0.254 0.000 2.581 569 I HA -0.043 4.128 4.170 0.001 0.000 0.285 569 I C 0.418 176.353 176.117 -0.303 0.000 1.129 569 I CA 0.663 61.700 61.300 -0.438 0.000 1.397 569 I CB 0.378 37.952 38.000 -0.711 0.000 1.399 569 I HN 0.551 nan 8.210 nan 0.000 0.537 570 Q N 5.407 125.099 119.800 -0.179 0.000 2.456 570 Q HA 0.315 4.656 4.340 0.001 0.000 0.284 570 Q C -0.976 175.040 176.000 0.027 0.000 1.061 570 Q CA -0.875 54.887 55.803 -0.067 0.000 0.799 570 Q CB 2.262 30.999 28.738 -0.002 0.000 1.445 570 Q HN 0.581 nan 8.270 nan 0.000 0.411 571 E N 0.322 120.518 120.200 -0.006 0.000 2.376 571 E HA 0.373 4.723 4.350 0.001 0.000 0.266 571 E C 0.166 176.760 176.600 -0.009 0.000 1.009 571 E CA 1.441 57.837 56.400 -0.007 0.000 0.902 571 E CB 0.347 30.030 29.700 -0.029 0.000 0.972 571 E HN 0.813 nan 8.360 nan 0.000 0.439 572 G N 3.587 112.304 108.800 -0.138 0.000 2.484 572 G HA2 -0.228 3.733 3.960 0.001 0.000 0.225 572 G HA3 -0.228 3.733 3.960 0.001 0.000 0.225 572 G C -0.483 174.412 174.900 -0.008 0.000 1.250 572 G CA -0.383 44.617 45.100 -0.168 0.000 0.926 572 G HN 0.538 nan 8.290 nan 0.000 0.581 573 I N 1.113 121.779 120.570 0.160 0.000 2.533 573 I HA 0.399 4.570 4.170 0.001 0.000 0.284 573 I C 0.570 176.777 176.117 0.149 0.000 1.109 573 I CA -0.013 61.394 61.300 0.178 0.000 1.412 573 I CB 0.291 38.398 38.000 0.178 0.000 1.396 573 I HN 0.407 nan 8.210 nan 0.000 0.543 574 V N 5.793 125.802 119.914 0.157 0.000 2.385 574 V HA 0.175 4.296 4.120 0.001 0.000 0.277 574 V C -0.204 176.026 176.094 0.227 0.000 1.012 574 V CA -0.652 61.786 62.300 0.229 0.000 0.832 574 V CB 1.789 33.847 31.823 0.393 0.000 1.028 574 V HN 0.631 nan 8.190 nan 0.000 0.436 575 D N 3.790 124.293 120.400 0.172 0.000 2.411 575 D HA 0.263 4.904 4.640 0.001 0.000 0.225 575 D C -1.196 175.230 176.300 0.210 0.000 1.156 575 D CA 0.000 54.071 54.000 0.118 0.000 0.874 575 D CB 0.673 41.510 40.800 0.061 0.000 1.034 575 D HN 0.545 nan 8.370 nan 0.000 0.502 576 Y N 2.981 123.309 120.300 0.047 0.000 2.412 576 Y HA 0.390 4.941 4.550 0.002 0.000 0.339 576 Y C 0.844 176.750 175.900 0.009 0.000 1.151 576 Y CA 0.300 58.447 58.100 0.079 0.000 1.355 576 Y CB 0.754 39.309 38.460 0.158 0.000 1.120 576 Y HN 0.518 nan 8.280 nan 0.000 0.529 577 G N 1.840 110.564 108.800 -0.127 0.000 3.444 577 G HA2 -0.284 3.677 3.960 0.001 0.000 0.222 577 G HA3 -0.284 3.677 3.960 0.001 0.000 0.222 577 G C -0.679 174.083 174.900 -0.229 0.000 1.358 577 G CA 0.246 45.298 45.100 -0.079 0.000 0.880 577 G HN 0.734 nan 8.290 nan 0.000 0.555 578 V N 2.085 121.679 119.914 -0.535 0.000 2.555 578 V HA 0.561 4.681 4.120 0.001 0.000 0.302 578 V C 0.485 176.164 176.094 -0.692 0.000 1.038 578 V CA -0.831 61.005 62.300 -0.772 0.000 0.887 578 V CB 1.755 32.770 31.823 -1.347 0.000 0.991 578 V HN 0.415 nan 8.190 nan 0.000 0.434 579 R N 3.891 124.122 120.500 -0.449 0.000 2.441 579 R HA 0.293 4.634 4.340 0.001 0.000 0.300 579 R C -1.058 175.072 176.300 -0.282 0.000 1.284 579 R CA 0.003 55.959 56.100 -0.241 0.000 1.069 579 R CB -0.116 30.107 30.300 -0.129 0.000 1.087 579 R HN 0.423 nan 8.270 nan 0.000 0.519 580 F N 1.769 121.609 119.950 -0.183 0.000 2.371 580 F HA 0.240 4.768 4.527 0.001 0.000 0.329 580 F C 0.331 175.943 175.800 -0.313 0.000 1.107 580 F CA -0.628 57.137 58.000 -0.393 0.000 1.137 580 F CB 0.620 39.093 39.000 -0.879 0.000 1.214 580 F HN 0.284 nan 8.300 nan 0.000 0.536 581 F N 3.825 123.643 119.950 -0.220 0.000 2.532 581 F HA 0.480 5.007 4.527 0.001 0.000 0.365 581 F C -1.538 174.227 175.800 -0.059 0.000 1.112 581 F CA -1.210 56.734 58.000 -0.094 0.000 1.082 581 F CB 0.066 39.083 39.000 0.027 0.000 1.319 581 F HN 0.137 nan 8.300 nan 0.000 0.457 582 F N 6.724 126.527 119.950 -0.245 0.000 2.421 582 F HA 0.311 4.838 4.527 0.001 0.000 0.358 582 F C -0.196 175.395 175.800 -0.349 0.000 1.115 582 F CA -0.677 57.170 58.000 -0.254 0.000 1.160 582 F CB -0.019 38.855 39.000 -0.209 0.000 1.123 582 F HN 0.427 nan 8.300 nan 0.000 0.508 583 Y N 0.021 120.274 120.300 -0.080 0.000 2.549 583 Y HA 0.834 5.383 4.550 -0.000 0.000 0.339 583 Y C -0.185 175.737 175.900 0.038 0.000 1.053 583 Y CA -1.457 56.605 58.100 -0.062 0.000 1.105 583 Y CB 0.872 39.356 38.460 0.040 0.000 1.258 583 Y HN 0.519 nan 8.280 nan 0.000 0.478 584 T N -1.795 112.872 114.554 0.188 0.000 2.952 584 T HA 0.324 4.674 4.350 0.001 0.000 0.286 584 T C 0.727 175.505 174.700 0.129 0.000 1.024 584 T CA -0.295 61.842 62.100 0.061 0.000 1.029 584 T CB 1.300 70.173 68.868 0.008 0.000 1.094 584 T HN 0.881 nan 8.240 nan 0.000 0.515 585 S N -0.683 114.946 115.700 -0.119 0.000 2.562 585 S HA 0.045 4.515 4.470 0.001 0.000 0.221 585 S C 1.604 176.029 174.600 -0.293 0.000 0.975 585 S CA -0.013 57.900 58.200 -0.480 0.000 0.918 585 S CB -0.373 62.563 63.200 -0.441 0.000 0.772 585 S HN 0.777 nan 8.310 nan 0.000 0.531 586 K N 1.713 122.061 120.400 -0.086 0.000 2.044 586 K HA 0.066 4.387 4.320 0.001 0.000 0.204 586 K C 0.842 177.469 176.600 0.046 0.000 1.049 586 K CA 0.578 56.846 56.287 -0.031 0.000 0.945 586 K CB -0.092 32.395 32.500 -0.022 0.000 0.724 586 K HN 0.513 nan 8.250 nan 0.000 0.440 587 E N 2.033 122.304 120.200 0.118 0.000 2.366 587 E HA 0.076 4.427 4.350 0.001 0.000 0.266 587 E C -2.388 174.349 176.600 0.229 0.000 1.015 587 E CA -2.270 54.224 56.400 0.157 0.000 0.906 587 E CB 0.881 30.683 29.700 0.169 0.000 0.979 587 E HN 0.042 nan 8.360 nan 0.000 0.443 588 P HA -0.098 nan 4.420 nan 0.000 0.268 588 P C 0.523 177.837 177.300 0.024 0.000 1.208 588 P CA -0.167 62.996 63.100 0.105 0.000 0.777 588 P CB 0.784 32.520 31.700 0.060 0.000 0.875 589 V N 2.313 122.193 119.914 -0.056 0.000 2.343 589 V HA -0.271 3.850 4.120 0.001 0.000 0.247 589 V C 2.298 178.356 176.094 -0.061 0.000 1.051 589 V CA 2.643 64.858 62.300 -0.142 0.000 1.036 589 V CB -1.657 30.154 31.823 -0.019 0.000 0.654 589 V HN 0.665 nan 8.190 nan 0.000 0.451 590 A N -0.797 122.018 122.820 -0.009 0.000 2.015 590 A HA -0.197 4.124 4.320 0.001 0.000 0.219 590 A C 2.521 180.091 177.584 -0.023 0.000 1.163 590 A CA 1.998 54.024 52.037 -0.018 0.000 0.646 590 A CB -0.552 18.445 19.000 -0.005 0.000 0.806 590 A HN 0.481 nan 8.150 nan 0.000 0.448 591 S N -0.642 115.055 115.700 -0.005 0.000 2.395 591 S HA -0.038 4.433 4.470 0.001 0.000 0.225 591 S C 1.827 176.441 174.600 0.022 0.000 1.027 591 S CA 1.089 59.297 58.200 0.014 0.000 0.965 591 S CB -0.446 62.777 63.200 0.039 0.000 0.812 591 S HN 0.485 nan 8.310 nan 0.000 0.482 592 I N 0.935 121.504 120.570 -0.002 0.000 2.233 592 I HA -0.087 4.084 4.170 0.001 0.000 0.243 592 I C 2.146 178.223 176.117 -0.067 0.000 1.093 592 I CA 1.036 62.337 61.300 0.001 0.000 1.380 592 I CB -0.314 37.590 38.000 -0.160 0.000 1.067 592 I HN 0.266 nan 8.210 nan 0.000 0.413 593 I N 0.361 120.871 120.570 -0.100 0.000 2.208 593 I HA -0.313 3.857 4.170 0.001 0.000 0.245 593 I C 2.479 178.537 176.117 -0.099 0.000 1.097 593 I CA 1.620 62.854 61.300 -0.110 0.000 1.363 593 I CB -0.376 37.566 38.000 -0.096 0.000 1.051 593 I HN 0.247 nan 8.210 nan 0.000 0.413 594 T N 0.122 114.634 114.554 -0.069 0.000 2.746 594 T HA -0.185 4.166 4.350 0.001 0.000 0.267 594 T C 1.884 176.552 174.700 -0.054 0.000 1.039 594 T CA 1.213 63.279 62.100 -0.057 0.000 1.142 594 T CB -0.118 68.728 68.868 -0.036 0.000 0.866 594 T HN 0.302 nan 8.240 nan 0.000 0.444 595 K N 0.528 120.904 120.400 -0.040 0.000 2.148 595 K HA 0.096 4.417 4.320 0.001 0.000 0.204 595 K C 2.071 178.566 176.600 -0.176 0.000 1.050 595 K CA 0.851 57.116 56.287 -0.038 0.000 0.942 595 K CB -0.164 32.399 32.500 0.105 0.000 0.724 595 K HN 0.305 nan 8.250 nan 0.000 0.446 596 L N 0.629 121.702 121.223 -0.251 0.000 2.209 596 L HA -0.069 4.272 4.340 0.001 0.000 0.207 596 L C 1.685 178.445 176.870 -0.183 0.000 1.094 596 L CA 0.501 55.151 54.840 -0.316 0.000 0.790 596 L CB -0.246 41.604 42.059 -0.347 0.000 0.932 596 L HN 0.124 nan 8.230 nan 0.000 0.447 597 N N -0.507 118.115 118.700 -0.130 0.000 2.270 597 N HA -0.146 4.595 4.740 0.001 0.000 0.181 597 N C 2.119 177.589 175.510 -0.066 0.000 1.016 597 N CA 1.450 54.447 53.050 -0.088 0.000 0.870 597 N CB -0.132 38.307 38.487 -0.080 0.000 0.979 597 N HN 0.209 nan 8.380 nan 0.000 0.431 598 S N 0.396 116.057 115.700 -0.066 0.000 2.368 598 S HA -0.032 4.439 4.470 0.001 0.000 0.224 598 S C 1.775 176.347 174.600 -0.046 0.000 1.029 598 S CA 0.578 58.753 58.200 -0.042 0.000 0.988 598 S CB -0.133 63.050 63.200 -0.029 0.000 0.838 598 S HN 0.052 nan 8.310 nan 0.000 0.462 599 L N 2.582 123.759 121.223 -0.076 0.000 2.201 599 L HA 0.188 4.529 4.340 0.001 0.000 0.212 599 L C 1.323 178.154 176.870 -0.065 0.000 1.105 599 L CA 0.889 55.684 54.840 -0.076 0.000 0.775 599 L CB -1.542 40.438 42.059 -0.131 0.000 0.913 599 L HN 0.462 nan 8.230 nan 0.000 0.440 600 N N 1.536 120.193 118.700 -0.071 0.000 2.689 600 N HA -0.223 4.518 4.740 0.001 0.000 0.263 600 N C -0.128 175.353 175.510 -0.048 0.000 0.987 600 N CA 0.551 53.569 53.050 -0.055 0.000 0.782 600 N CB -0.305 38.161 38.487 -0.034 0.000 0.903 600 N HN 0.548 nan 8.380 nan 0.000 0.547 601 E N -0.093 120.068 120.200 -0.065 0.000 2.232 601 E HA 0.467 4.817 4.350 0.001 0.000 0.264 601 E C -2.469 174.104 176.600 -0.045 0.000 0.973 601 E CA -1.833 54.536 56.400 -0.053 0.000 0.849 601 E CB 1.068 30.729 29.700 -0.064 0.000 1.198 601 E HN 0.156 nan 8.360 nan 0.000 0.407 602 P HA 0.187 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 0.084 63.179 63.100 -0.008 0.000 0.784 602 P CB 0.553 32.257 31.700 0.008 0.000 0.913 603 L N 2.264 123.489 121.223 0.004 0.000 2.319 603 L HA 0.766 5.107 4.340 0.001 0.000 0.267 603 L C -0.277 176.625 176.870 0.054 0.000 1.011 603 L CA -1.138 53.709 54.840 0.012 0.000 0.818 603 L CB 2.140 44.185 42.059 -0.023 0.000 1.316 603 L HN 0.064 nan 8.230 nan 0.000 0.432 604 V N 0.768 120.729 119.914 0.078 0.000 2.498 604 V HA 0.593 4.714 4.120 0.001 0.000 0.283 604 V C -0.739 175.416 176.094 0.103 0.000 1.015 604 V CA 0.275 62.640 62.300 0.108 0.000 0.867 604 V CB 1.620 33.593 31.823 0.251 0.000 1.025 604 V HN 0.909 nan 8.190 nan 0.000 0.441 605 T N 5.966 120.555 114.554 0.059 0.000 2.778 605 T HA 0.710 5.061 4.350 0.001 0.000 0.293 605 T C -0.586 174.138 174.700 0.040 0.000 1.144 605 T CA -0.522 61.632 62.100 0.090 0.000 1.010 605 T CB 1.908 70.832 68.868 0.094 0.000 1.325 605 T HN 0.616 nan 8.240 nan 0.000 0.515 606 M N 1.967 121.621 119.600 0.089 0.000 2.573 606 M HA 0.485 4.966 4.480 0.001 0.000 0.309 606 M C -2.329 173.995 176.300 0.039 0.000 1.202 606 M CA -2.215 53.111 55.300 0.045 0.000 0.975 606 M CB 1.590 34.275 32.600 0.143 0.000 1.600 606 M HN 0.331 nan 8.290 nan 0.000 0.479 607 P HA 0.082 nan 4.420 nan 0.000 0.259 607 P C -0.927 176.479 177.300 0.177 0.000 1.211 607 P CA 0.275 63.397 63.100 0.037 0.000 0.810 607 P CB -0.362 31.330 31.700 -0.014 0.000 0.815 608 I N 2.997 123.644 120.570 0.129 0.000 2.742 608 I HA 0.027 4.197 4.170 0.001 0.000 0.287 608 I C 1.722 177.945 176.117 0.176 0.000 1.186 608 I CA 1.441 62.803 61.300 0.103 0.000 1.417 608 I CB -0.633 37.308 38.000 -0.099 0.000 1.377 608 I HN 0.705 nan 8.210 nan 0.000 0.556 609 G N 4.623 113.558 108.800 0.225 0.000 2.232 609 G HA2 -0.322 3.639 3.960 0.001 0.000 0.226 609 G HA3 -0.322 3.639 3.960 0.001 0.000 0.226 609 G C 0.202 175.362 174.900 0.434 0.000 0.996 609 G CA -0.449 44.804 45.100 0.256 0.000 0.626 609 G HN 0.600 nan 8.290 nan 0.000 0.509 610 Y N 2.204 122.693 120.300 0.315 0.000 2.677 610 Y HA 0.342 4.893 4.550 0.001 0.000 0.335 610 Y C 1.795 177.807 175.900 0.187 0.000 1.162 610 Y CA 1.156 59.407 58.100 0.252 0.000 1.483 610 Y CB 0.351 38.921 38.460 0.183 0.000 1.209 610 Y HN 0.874 nan 8.280 nan 0.000 0.528 611 V N 1.879 121.647 119.914 -0.242 0.000 0.550 611 V HA -0.556 3.565 4.120 0.001 0.000 0.092 611 V C 2.022 178.059 176.094 -0.095 0.000 2.065 611 V CA 2.800 64.937 62.300 -0.271 0.000 3.496 611 V CB -2.297 29.280 31.823 -0.409 0.000 0.788 611 V HN 0.914 nan 8.190 nan 0.000 0.820 612 T N -1.818 112.738 114.554 0.004 0.000 2.737 612 T HA -0.286 4.065 4.350 0.001 0.000 0.269 612 T C 1.149 175.777 174.700 -0.119 0.000 1.040 612 T CA 2.731 64.839 62.100 0.013 0.000 1.142 612 T CB -0.407 68.563 68.868 0.170 0.000 0.861 612 T HN 0.817 nan 8.240 nan 0.000 0.456 613 H N 0.232 119.215 119.070 -0.145 0.000 2.594 613 H HA 0.504 5.060 4.556 0.000 0.000 0.279 613 H C 1.612 176.669 175.328 -0.451 0.000 1.042 613 H CA -0.158 55.700 56.048 -0.316 0.000 1.177 613 H CB 0.496 29.994 29.762 -0.440 0.000 1.524 613 H HN 0.593 nan 8.280 nan 0.000 0.537 614 G N -0.052 108.632 108.800 -0.193 0.000 2.141 614 G HA2 -0.258 3.702 3.960 0.001 0.000 0.231 614 G HA3 -0.258 3.702 3.960 0.001 0.000 0.231 614 G C -0.300 174.609 174.900 0.015 0.000 0.984 614 G CA -0.404 44.621 45.100 -0.124 0.000 0.660 614 G HN 0.117 nan 8.290 nan 0.000 0.525 615 F N 1.974 121.965 119.950 0.068 0.000 2.375 615 F HA 0.541 5.069 4.527 0.001 0.000 0.333 615 F C 0.899 176.774 175.800 0.125 0.000 1.104 615 F CA -1.783 56.271 58.000 0.089 0.000 1.149 615 F CB 0.855 39.934 39.000 0.132 0.000 1.190 615 F HN 0.310 nan 8.300 nan 0.000 0.533 616 N N 1.843 120.746 118.700 0.338 0.000 2.447 616 N HA 0.149 4.889 4.740 0.001 0.000 0.271 616 N C 0.776 176.488 175.510 0.337 0.000 1.226 616 N CA -0.608 52.633 53.050 0.319 0.000 0.980 616 N CB 0.325 38.897 38.487 0.141 0.000 1.206 616 N HN 0.474 nan 8.380 nan 0.000 0.558 617 L N 0.121 121.504 121.223 0.268 0.000 2.043 617 L HA -0.179 4.162 4.340 0.001 0.000 0.212 617 L C 2.423 179.183 176.870 -0.184 0.000 1.075 617 L CA 1.935 56.753 54.840 -0.037 0.000 0.752 617 L CB -0.980 41.065 42.059 -0.024 0.000 0.891 617 L HN 0.890 nan 8.230 nan 0.000 0.432 618 E N -0.655 119.191 120.200 -0.590 0.000 2.038 618 E HA -0.282 4.069 4.350 0.001 0.000 0.195 618 E C 2.033 178.363 176.600 -0.450 0.000 1.000 618 E CA 1.818 57.633 56.400 -0.975 0.000 0.803 618 E CB -0.144 28.894 29.700 -1.103 0.000 0.750 618 E HN 0.617 nan 8.360 nan 0.000 0.448 619 E N -0.175 119.823 120.200 -0.338 0.000 2.077 619 E HA -0.175 4.176 4.350 0.001 0.000 0.193 619 E C 1.967 178.213 176.600 -0.589 0.000 0.989 619 E CA 0.958 57.087 56.400 -0.453 0.000 0.800 619 E CB -0.128 29.300 29.700 -0.453 0.000 0.746 619 E HN 0.394 nan 8.360 nan 0.000 0.452 620 A N 1.089 123.734 122.820 -0.292 0.000 1.969 620 A HA -0.031 4.290 4.320 0.001 0.000 0.218 620 A C 2.312 179.874 177.584 -0.037 0.000 1.169 620 A CA 1.399 53.384 52.037 -0.085 0.000 0.635 620 A CB -0.442 18.695 19.000 0.228 0.000 0.810 620 A HN 0.288 nan 8.150 nan 0.000 0.445 621 A N -0.079 122.705 122.820 -0.060 0.000 1.930 621 A HA -0.118 4.203 4.320 0.001 0.000 0.217 621 A C 2.229 179.700 177.584 -0.188 0.000 1.175 621 A CA 1.284 53.229 52.037 -0.153 0.000 0.627 621 A CB -0.403 18.394 19.000 -0.339 0.000 0.815 621 A HN 0.534 nan 8.150 nan 0.000 0.443 622 R N -1.308 119.066 120.500 -0.209 0.000 2.092 622 R HA -0.113 4.228 4.340 0.001 0.000 0.231 622 R C 2.148 178.350 176.300 -0.162 0.000 1.119 622 R CA 1.464 57.450 56.100 -0.190 0.000 0.970 622 R CB -0.685 29.483 30.300 -0.219 0.000 0.864 622 R HN 0.567 nan 8.270 nan 0.000 0.440 623 c N 0.449 118.936 118.600 -0.189 0.000 2.450 623 c HA 0.042 4.612 4.570 0.001 0.000 0.279 623 c C 2.551 176.598 174.090 -0.072 0.000 1.335 623 c CA 0.400 56.654 56.329 -0.126 0.000 1.749 623 c CB -0.444 41.997 42.510 -0.115 0.000 1.963 623 c HN 0.435 nan 8.230 nan 0.000 0.501 624 M N 0.246 119.819 119.600 -0.046 0.000 2.374 624 M HA -0.047 4.434 4.480 0.001 0.000 0.264 624 M C 2.094 178.375 176.300 -0.030 0.000 1.067 624 M CA 1.214 56.513 55.300 -0.003 0.000 1.103 624 M CB -1.107 31.558 32.600 0.108 0.000 1.402 624 M HN 0.435 nan 8.290 nan 0.000 0.444 625 R N -0.525 119.937 120.500 -0.062 0.000 2.127 625 R HA -0.069 4.272 4.340 0.001 0.000 0.238 625 R C 1.995 178.258 176.300 -0.062 0.000 1.134 625 R CA 1.500 57.563 56.100 -0.062 0.000 0.975 625 R CB -0.403 29.856 30.300 -0.069 0.000 0.865 625 R HN 0.286 nan 8.270 nan 0.000 0.447 626 S N 0.713 116.365 115.700 -0.079 0.000 2.607 626 S HA 0.005 4.475 4.470 0.001 0.000 0.224 626 S C 0.402 174.931 174.600 -0.119 0.000 0.969 626 S CA -0.010 58.119 58.200 -0.118 0.000 0.927 626 S CB 0.009 63.139 63.200 -0.117 0.000 0.772 626 S HN 0.083 nan 8.310 nan 0.000 0.533 627 L N 2.682 123.857 121.223 -0.080 0.000 2.325 627 L HA 0.288 4.628 4.340 0.001 0.000 0.284 627 L C 0.978 177.813 176.870 -0.059 0.000 1.089 627 L CA 0.143 54.940 54.840 -0.073 0.000 0.836 627 L CB 0.406 42.432 42.059 -0.055 0.000 1.184 627 L HN -0.074 nan 8.230 nan 0.000 0.444 628 R N 3.409 123.871 120.500 -0.064 0.000 2.189 628 R HA 0.320 4.661 4.340 0.001 0.000 0.203 628 R C 0.549 176.832 176.300 -0.029 0.000 1.012 628 R CA 0.412 56.490 56.100 -0.036 0.000 1.015 628 R CB 0.111 30.397 30.300 -0.024 0.000 0.938 628 R HN 0.717 nan 8.270 nan 0.000 0.472 629 A N 3.656 126.449 122.820 -0.046 0.000 2.488 629 A HA 0.210 4.530 4.320 0.001 0.000 0.249 629 A C -2.101 175.462 177.584 -0.035 0.000 1.083 629 A CA -1.296 50.714 52.037 -0.045 0.000 0.768 629 A CB -0.225 18.732 19.000 -0.070 0.000 1.017 629 A HN 0.004 nan 8.150 nan 0.000 0.496 630 P HA 0.242 nan 4.420 nan 0.000 0.261 630 P C -0.384 176.908 177.300 -0.013 0.000 1.183 630 P CA 0.677 63.770 63.100 -0.012 0.000 0.761 630 P CB 0.589 32.286 31.700 -0.003 0.000 0.785 631 A N 3.421 126.232 122.820 -0.015 0.000 2.539 631 A HA 0.565 4.886 4.320 0.001 0.000 0.296 631 A C -1.059 176.499 177.584 -0.044 0.000 1.073 631 A CA -0.657 51.368 52.037 -0.021 0.000 0.700 631 A CB 1.702 20.686 19.000 -0.027 0.000 1.296 631 A HN 0.268 nan 8.150 nan 0.000 0.405 632 V N 2.151 122.025 119.914 -0.066 0.000 2.311 632 V HA 0.340 4.461 4.120 0.001 0.000 0.275 632 V C -0.347 175.625 176.094 -0.204 0.000 1.022 632 V CA -0.416 61.777 62.300 -0.178 0.000 0.830 632 V CB 1.107 32.784 31.823 -0.242 0.000 1.012 632 V HN 0.618 nan 8.190 nan 0.000 0.452 633 V N 4.341 124.118 119.914 -0.229 0.000 2.406 633 V HA 0.361 4.481 4.120 0.001 0.000 0.272 633 V C 0.544 176.410 176.094 -0.380 0.000 1.043 633 V CA -0.021 62.122 62.300 -0.263 0.000 0.915 633 V CB 1.565 33.234 31.823 -0.258 0.000 0.988 633 V HN 0.819 nan 8.190 nan 0.000 0.466 634 S N 4.913 120.425 115.700 -0.313 0.000 2.442 634 S HA 0.692 5.162 4.470 0.001 0.000 0.297 634 S C -0.427 174.021 174.600 -0.254 0.000 1.131 634 S CA -0.581 57.443 58.200 -0.293 0.000 1.092 634 S CB 1.191 64.310 63.200 -0.135 0.000 0.998 634 S HN 0.844 nan 8.310 nan 0.000 0.478 635 V N 3.221 122.979 119.914 -0.260 0.000 2.994 635 V HA 0.651 4.772 4.120 0.001 0.000 0.318 635 V C 1.139 177.188 176.094 -0.075 0.000 1.085 635 V CA -0.410 61.763 62.300 -0.213 0.000 0.998 635 V CB 0.953 32.615 31.823 -0.268 0.000 1.063 635 V HN 0.872 nan 8.190 nan 0.000 0.447 636 S N 2.225 117.913 115.700 -0.020 0.000 2.436 636 S HA -0.077 4.393 4.470 0.001 0.000 0.215 636 S C 1.134 175.758 174.600 0.040 0.000 1.047 636 S CA 1.318 59.545 58.200 0.046 0.000 1.086 636 S CB -0.780 62.476 63.200 0.092 0.000 1.072 636 S HN 1.398 nan 8.310 nan 0.000 0.411 637 S N 2.046 117.766 115.700 0.034 0.000 2.652 637 S HA 0.398 4.869 4.470 0.001 0.000 0.270 637 S C -2.485 172.125 174.600 0.016 0.000 1.243 637 S CA -1.363 56.857 58.200 0.033 0.000 0.999 637 S CB 0.773 63.996 63.200 0.039 0.000 0.973 637 S HN 0.013 nan 8.310 nan 0.000 0.544 638 P HA 0.074 nan 4.420 nan 0.000 0.229 638 P C -0.059 177.242 177.300 0.002 0.000 1.160 638 P CA 0.820 63.926 63.100 0.009 0.000 0.777 638 P CB -0.151 31.562 31.700 0.021 0.000 0.814 639 D N -0.504 119.902 120.400 0.009 0.000 2.277 639 D HA -0.033 4.608 4.640 0.001 0.000 0.208 639 D C 1.882 178.185 176.300 0.004 0.000 0.962 639 D CA 0.774 54.778 54.000 0.007 0.000 0.865 639 D CB -0.501 40.308 40.800 0.015 0.000 0.939 639 D HN 0.073 nan 8.370 nan 0.000 0.510 640 A N 0.433 123.258 122.820 0.008 0.000 2.072 640 A HA 0.011 4.331 4.320 0.001 0.000 0.216 640 A C 2.186 179.777 177.584 0.012 0.000 1.156 640 A CA 0.303 52.348 52.037 0.015 0.000 0.701 640 A CB -0.433 18.572 19.000 0.007 0.000 0.816 640 A HN 0.114 nan 8.150 nan 0.000 0.458 641 V N 0.915 120.823 119.914 -0.011 0.000 2.252 641 V HA -0.299 3.822 4.120 0.001 0.000 0.249 641 V C 2.993 179.095 176.094 0.012 0.000 1.056 641 V CA 2.677 64.971 62.300 -0.011 0.000 1.022 641 V CB -1.636 30.164 31.823 -0.039 0.000 0.641 641 V HN 0.781 nan 8.190 nan 0.000 0.445 642 T N -1.857 112.684 114.554 -0.022 0.000 2.867 642 T HA -0.185 4.165 4.350 0.001 0.000 0.268 642 T C 1.740 176.373 174.700 -0.111 0.000 1.057 642 T CA 1.845 63.913 62.100 -0.053 0.000 1.136 642 T CB -0.795 68.040 68.868 -0.054 0.000 0.874 642 T HN 0.579 nan 8.240 nan 0.000 0.466 643 T N 0.806 115.290 114.554 -0.116 0.000 2.701 643 T HA -0.083 4.268 4.350 0.001 0.000 0.263 643 T C 1.606 176.108 174.700 -0.330 0.000 1.040 643 T CA 1.266 63.201 62.100 -0.275 0.000 1.147 643 T CB -0.822 67.963 68.868 -0.137 0.000 0.865 643 T HN 0.484 nan 8.240 nan 0.000 0.426 644 Y N 2.839 123.061 120.300 -0.130 0.000 2.207 644 Y HA -0.161 4.389 4.550 0.001 0.000 0.287 644 Y C 2.125 177.995 175.900 -0.050 0.000 1.156 644 Y CA 1.233 59.332 58.100 -0.002 0.000 1.182 644 Y CB -0.515 37.922 38.460 -0.037 0.000 0.979 644 Y HN 0.074 nan 8.280 nan 0.000 0.521 645 N N 0.126 118.794 118.700 -0.052 0.000 2.309 645 N HA -0.087 4.653 4.740 0.001 0.000 0.182 645 N C 1.958 177.358 175.510 -0.185 0.000 1.018 645 N CA 1.196 54.175 53.050 -0.117 0.000 0.876 645 N CB -0.781 37.685 38.487 -0.036 0.000 0.972 645 N HN 0.566 nan 8.380 nan 0.000 0.434 646 G N -0.339 108.314 108.800 -0.245 0.000 2.394 646 G HA2 -0.196 3.765 3.960 0.001 0.000 0.214 646 G HA3 -0.196 3.765 3.960 0.001 0.000 0.214 646 G C 1.046 175.800 174.900 -0.243 0.000 1.176 646 G CA 0.337 45.271 45.100 -0.276 0.000 0.786 646 G HN 0.261 nan 8.290 nan 0.000 0.533 647 Y N -0.124 120.068 120.300 -0.179 0.000 2.352 647 Y HA 0.122 4.674 4.550 0.003 0.000 0.292 647 Y C 2.453 178.192 175.900 -0.269 0.000 1.136 647 Y CA 0.237 58.214 58.100 -0.206 0.000 1.227 647 Y CB -0.529 37.806 38.460 -0.210 0.000 0.991 647 Y HN 0.179 nan 8.280 nan 0.000 0.545 648 L N -1.046 120.040 121.223 -0.229 0.000 2.095 648 L HA -0.105 4.236 4.340 0.001 0.000 0.204 648 L C 2.500 179.279 176.870 -0.152 0.000 1.080 648 L CA 2.005 56.681 54.840 -0.273 0.000 0.759 648 L CB -0.870 40.934 42.059 -0.424 0.000 0.914 648 L HN 0.191 nan 8.230 nan 0.000 0.439 649 T N -1.558 112.919 114.554 -0.129 0.000 2.812 649 T HA -0.000 4.350 4.350 0.001 0.000 0.264 649 T C 1.226 175.887 174.700 -0.065 0.000 1.042 649 T CA 0.977 63.026 62.100 -0.085 0.000 1.140 649 T CB -0.099 68.724 68.868 -0.076 0.000 0.870 649 T HN 0.396 nan 8.240 nan 0.000 0.445 650 S N 1.666 117.327 115.700 -0.064 0.000 2.634 650 S HA 0.329 4.800 4.470 0.001 0.000 0.254 650 S C 0.473 175.043 174.600 -0.050 0.000 1.299 650 S CA -0.342 57.830 58.200 -0.048 0.000 0.974 650 S CB 0.587 63.765 63.200 -0.037 0.000 1.001 650 S HN 0.766 nan 8.310 nan 0.000 0.584 651 S N 0.357 116.026 115.700 -0.052 0.000 2.600 651 S HA 0.324 4.794 4.470 0.001 0.000 0.265 651 S C 0.366 174.918 174.600 -0.080 0.000 1.325 651 S CA -0.661 57.493 58.200 -0.078 0.000 1.002 651 S CB 0.852 63.997 63.200 -0.092 0.000 0.921 651 S HN 0.577 nan 8.310 nan 0.000 0.554 652 S N 0.000 115.635 115.700 -0.108 0.000 2.498 652 S HA 0.000 4.471 4.470 0.001 0.000 0.327 652 S CA 0.000 58.137 58.200 -0.106 0.000 1.107 652 S CB 0.000 63.133 63.200 -0.112 0.000 0.593 652 S HN 0.000 nan 8.310 nan 0.000 0.517