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 2wt0_1_A DATA FIRST_RESID 386 DATA SEQUENCE GGQQGRIPFV LPLPDGVPTG ASIVLEGTLT PSAVFFTLDL VTGPASLALH DATA SEQUENCE FNVRLPLEGE KHIVCNSREG SSNWGEEVRP QEFPFEREKP FVLVIVIQSD DATA SEQUENCE TYQITVNGKP LVDFPQRLQG ITRASLSGDL VFTRLTMYPP GDPRPTTLLP DATA SEQUENCE PPAAPLDVIP DAYVLNLPTG LTPRTLLTVT GTPTPLAEFF IVNLVYDLHY DATA SEQUENCE DSKNVALHFN VGFTSDSKGH IACNARMNGT WGSEITVSDF PFQRGKPFTL DATA SEQUENCE QILTREADFQ VLVDKQPLTQ FQYRLKELDQ IKYVHMFGHV VQTHLEHQVP 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 386 G HA2 0.000 nan 3.960 nan 0.000 0.244 386 G HA3 0.000 3.890 3.960 -0.116 0.000 0.244 386 G C 0.000 174.896 174.900 -0.007 0.000 0.946 386 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 387 G N 0.087 108.885 108.800 -0.004 0.000 2.432 387 G HA2 0.543 4.433 3.960 -0.116 0.000 0.331 387 G HA3 0.543 4.433 3.960 -0.116 0.000 0.331 387 G C -0.563 174.332 174.900 -0.007 0.000 1.170 387 G CA -0.388 44.709 45.100 -0.005 0.000 0.943 387 G HN 0.298 nan 8.290 nan 0.000 0.483 388 Q N -0.160 119.635 119.800 -0.009 0.000 2.364 388 Q HA 0.264 4.534 4.340 -0.116 0.000 0.267 388 Q C -0.235 175.756 176.000 -0.016 0.000 0.999 388 Q CA 0.336 56.131 55.803 -0.012 0.000 0.886 388 Q CB 0.512 29.242 28.738 -0.012 0.000 1.243 388 Q HN 0.549 nan 8.270 nan 0.000 0.415 389 Q N 1.049 120.837 119.800 -0.019 0.000 2.387 389 Q HA 0.542 4.812 4.340 -0.116 0.000 0.273 389 Q C 0.061 176.045 176.000 -0.027 0.000 1.089 389 Q CA -0.250 55.541 55.803 -0.021 0.000 0.824 389 Q CB 1.961 30.689 28.738 -0.017 0.000 1.367 389 Q HN 0.996 nan 8.270 nan 0.000 0.443 390 G N 1.264 110.045 108.800 -0.031 0.000 2.159 390 G HA2 -0.256 3.634 3.960 -0.116 0.000 0.227 390 G HA3 -0.256 3.634 3.960 -0.116 0.000 0.227 390 G C -0.113 174.760 174.900 -0.046 0.000 0.986 390 G CA 0.292 45.370 45.100 -0.036 0.000 0.651 390 G HN 0.521 nan 8.290 nan 0.000 0.523 391 R N -0.216 120.254 120.500 -0.049 0.000 2.673 391 R HA 0.714 4.984 4.340 -0.116 0.000 0.281 391 R C -1.019 175.238 176.300 -0.072 0.000 0.991 391 R CA -1.155 54.907 56.100 -0.064 0.000 0.896 391 R CB 1.034 31.294 30.300 -0.066 0.000 1.201 391 R HN 0.133 nan 8.270 nan 0.000 0.457 392 I N 6.489 127.008 120.570 -0.086 0.000 2.306 392 I HA 0.284 4.384 4.170 -0.116 0.000 0.288 392 I C -1.516 174.509 176.117 -0.152 0.000 1.036 392 I CA -2.261 58.984 61.300 -0.091 0.000 1.221 392 I CB 2.013 39.970 38.000 -0.072 0.000 1.385 392 I HN 0.530 nan 8.210 nan 0.000 0.472 393 P HA 0.025 nan 4.420 nan 0.000 0.221 393 P C 0.759 177.626 177.300 -0.723 0.000 1.155 393 P CA 1.334 64.148 63.100 -0.476 0.000 0.812 393 P CB 0.341 31.757 31.700 -0.474 0.000 0.801 394 F N -2.187 117.705 119.950 -0.097 0.000 2.839 394 F HA 0.184 4.640 4.527 -0.118 0.000 0.355 394 F C 0.495 176.185 175.800 -0.182 0.000 0.904 394 F CA 0.036 57.952 58.000 -0.139 0.000 1.098 394 F CB 0.630 39.475 39.000 -0.258 0.000 0.982 394 F HN -0.435 nan 8.300 nan 0.000 0.600 395 V N 2.688 122.593 119.914 -0.015 0.000 2.443 395 V HA 0.448 4.498 4.120 -0.116 0.000 0.293 395 V C -1.334 174.755 176.094 -0.009 0.000 1.021 395 V CA -0.644 61.638 62.300 -0.030 0.000 0.848 395 V CB 2.096 33.866 31.823 -0.088 0.000 0.998 395 V HN -0.034 nan 8.190 nan 0.000 0.424 396 L N 9.009 130.238 121.223 0.011 0.000 2.301 396 L HA 0.695 4.965 4.340 -0.116 0.000 0.278 396 L C -2.560 174.319 176.870 0.014 0.000 1.022 396 L CA -2.017 52.824 54.840 0.003 0.000 0.854 396 L CB 1.514 43.572 42.059 -0.001 0.000 1.226 396 L HN 0.351 nan 8.230 nan 0.000 0.429 397 P HA 0.225 nan 4.420 nan 0.000 0.271 397 P C -0.770 176.537 177.300 0.012 0.000 1.216 397 P CA 0.181 63.290 63.100 0.016 0.000 0.771 397 P CB 0.620 32.328 31.700 0.012 0.000 0.864 398 L N 5.432 126.666 121.223 0.019 0.000 2.637 398 L HA 0.276 4.546 4.340 -0.116 0.000 0.241 398 L C -1.426 175.457 176.870 0.022 0.000 1.398 398 L CA -1.303 53.549 54.840 0.019 0.000 0.895 398 L CB 1.451 43.525 42.059 0.026 0.000 1.183 398 L HN 0.261 nan 8.230 nan 0.000 0.497 399 P HA -0.115 nan 4.420 nan 0.000 0.221 399 P C 0.354 177.665 177.300 0.019 0.000 1.150 399 P CA 1.087 64.198 63.100 0.018 0.000 0.800 399 P CB 0.397 32.105 31.700 0.014 0.000 0.787 400 D N -0.362 120.049 120.400 0.018 0.000 2.328 400 D HA 0.202 4.773 4.640 -0.116 0.000 0.226 400 D C 1.386 177.702 176.300 0.026 0.000 1.066 400 D CA 0.724 54.735 54.000 0.019 0.000 0.861 400 D CB 0.090 40.899 40.800 0.016 0.000 0.912 400 D HN 0.175 nan 8.370 nan 0.000 0.521 401 G N 0.341 109.159 108.800 0.031 0.000 2.750 401 G HA2 -0.233 3.657 3.960 -0.116 0.000 0.228 401 G HA3 -0.233 3.657 3.960 -0.116 0.000 0.228 401 G C -0.651 174.276 174.900 0.045 0.000 1.367 401 G CA -0.273 44.852 45.100 0.041 0.000 0.871 401 G HN 0.317 nan 8.290 nan 0.000 0.560 402 V N 3.340 123.290 119.914 0.060 0.000 2.385 402 V HA 0.582 4.633 4.120 -0.116 0.000 0.277 402 V C -1.624 174.516 176.094 0.076 0.000 1.012 402 V CA -0.790 61.551 62.300 0.067 0.000 0.832 402 V CB 1.459 33.328 31.823 0.076 0.000 1.028 402 V HN 0.905 nan 8.190 nan 0.000 0.436 403 P HA 0.200 nan 4.420 nan 0.000 0.272 403 P C 0.047 177.384 177.300 0.061 0.000 1.240 403 P CA -0.027 63.106 63.100 0.056 0.000 0.791 403 P CB 0.376 32.102 31.700 0.043 0.000 0.978 404 T N 0.692 115.276 114.554 0.051 0.000 2.905 404 T HA 0.304 4.584 4.350 -0.116 0.000 0.299 404 T C 1.388 176.116 174.700 0.046 0.000 1.024 404 T CA 1.566 63.693 62.100 0.046 0.000 1.151 404 T CB -0.402 68.484 68.868 0.029 0.000 0.987 404 T HN 0.842 nan 8.240 nan 0.000 0.535 405 G N 1.851 110.682 108.800 0.051 0.000 2.217 405 G HA2 -0.109 3.781 3.960 -0.116 0.000 0.246 405 G HA3 -0.109 3.781 3.960 -0.116 0.000 0.246 405 G C 0.342 175.279 174.900 0.063 0.000 0.990 405 G CA -0.000 45.129 45.100 0.049 0.000 0.627 405 G HN 1.181 nan 8.290 nan 0.000 0.522 406 A N 0.020 122.885 122.820 0.075 0.000 2.386 406 A HA 0.698 4.948 4.320 -0.116 0.000 0.248 406 A C 0.584 178.230 177.584 0.103 0.000 1.082 406 A CA 1.108 53.200 52.037 0.091 0.000 0.789 406 A CB 0.517 19.567 19.000 0.084 0.000 1.025 406 A HN 1.211 nan 8.150 nan 0.000 0.490 407 S N 0.696 116.473 115.700 0.129 0.000 2.561 407 S HA 0.535 4.935 4.470 -0.116 0.000 0.303 407 S C -0.588 174.106 174.600 0.157 0.000 1.110 407 S CA -0.243 58.036 58.200 0.131 0.000 1.034 407 S CB 0.983 64.249 63.200 0.110 0.000 1.010 407 S HN 0.517 nan 8.310 nan 0.000 0.482 408 I N 3.018 123.650 120.570 0.104 0.000 2.331 408 I HA 0.422 4.522 4.170 -0.116 0.000 0.292 408 I C -0.714 175.451 176.117 0.079 0.000 0.998 408 I CA -0.634 60.714 61.300 0.079 0.000 1.267 408 I CB 1.281 39.302 38.000 0.036 0.000 1.386 408 I HN 0.262 nan 8.210 nan 0.000 0.476 409 V N 7.224 127.200 119.914 0.103 0.000 2.540 409 V HA 0.439 4.489 4.120 -0.116 0.000 0.302 409 V C -0.575 175.553 176.094 0.057 0.000 1.035 409 V CA -0.717 61.645 62.300 0.102 0.000 0.873 409 V CB 2.127 34.066 31.823 0.193 0.000 0.992 409 V HN 0.426 nan 8.190 nan 0.000 0.428 410 L N 4.580 125.834 121.223 0.052 0.000 2.356 410 L HA 0.670 4.940 4.340 -0.116 0.000 0.277 410 L C -0.349 176.510 176.870 -0.019 0.000 0.996 410 L CA 0.105 54.957 54.840 0.020 0.000 0.822 410 L CB 1.720 43.819 42.059 0.067 0.000 1.256 410 L HN 0.711 nan 8.230 nan 0.000 0.413 411 E N 3.299 123.422 120.200 -0.129 0.000 2.191 411 E HA 0.829 5.109 4.350 -0.116 0.000 0.274 411 E C -0.466 175.871 176.600 -0.438 0.000 0.948 411 E CA -0.664 55.578 56.400 -0.263 0.000 0.802 411 E CB 1.911 31.514 29.700 -0.162 0.000 1.137 411 E HN 0.903 nan 8.360 nan 0.000 0.397 412 G N 0.774 109.097 108.800 -0.796 0.000 2.506 412 G HA2 0.441 4.331 3.960 -0.116 0.000 0.292 412 G HA3 0.441 4.331 3.960 -0.116 0.000 0.292 412 G C -1.285 173.164 174.900 -0.752 0.000 1.425 412 G CA -0.585 44.090 45.100 -0.709 0.000 0.788 412 G HN 0.321 nan 8.290 nan 0.000 0.490 413 T N 1.089 115.458 114.554 -0.309 0.000 2.881 413 T HA 0.497 4.777 4.350 -0.116 0.000 0.291 413 T C 0.104 174.806 174.700 0.003 0.000 0.990 413 T CA -0.389 61.670 62.100 -0.068 0.000 0.976 413 T CB 1.272 70.204 68.868 0.107 0.000 0.970 413 T HN 0.484 nan 8.240 nan 0.000 0.438 414 L N 3.600 124.900 121.223 0.128 0.000 2.453 414 L HA 0.285 4.555 4.340 -0.116 0.000 0.272 414 L C 1.560 178.490 176.870 0.101 0.000 1.182 414 L CA -0.398 54.518 54.840 0.126 0.000 0.858 414 L CB 0.351 42.523 42.059 0.189 0.000 1.120 414 L HN 0.752 nan 8.230 nan 0.000 0.474 415 T N -0.217 114.398 114.554 0.103 0.000 2.813 415 T HA 0.177 4.457 4.350 -0.116 0.000 0.297 415 T C -1.858 172.894 174.700 0.087 0.000 1.036 415 T CA -1.567 60.583 62.100 0.084 0.000 1.044 415 T CB 0.798 69.739 68.868 0.122 0.000 0.993 415 T HN 0.375 nan 8.240 nan 0.000 0.535 416 P HA 0.028 nan 4.420 nan 0.000 0.220 416 P C 1.023 178.363 177.300 0.066 0.000 1.148 416 P CA 0.742 63.883 63.100 0.069 0.000 0.803 416 P CB 0.163 31.898 31.700 0.059 0.000 0.782 417 S N -1.580 114.159 115.700 0.065 0.000 2.651 417 S HA 0.480 4.881 4.470 -0.116 0.000 0.246 417 S C 0.417 175.026 174.600 0.015 0.000 1.039 417 S CA -0.635 57.590 58.200 0.041 0.000 1.013 417 S CB -0.922 62.308 63.200 0.050 0.000 0.861 417 S HN 0.045 nan 8.310 nan 0.000 0.485 418 A N 0.805 123.658 122.820 0.054 0.000 2.565 418 A HA 0.324 4.574 4.320 -0.116 0.000 0.237 418 A C 1.217 178.814 177.584 0.021 0.000 1.053 418 A CA 0.450 52.520 52.037 0.056 0.000 0.755 418 A CB 0.102 19.158 19.000 0.094 0.000 0.980 418 A HN 1.144 nan 8.150 nan 0.000 0.506 419 V N 0.106 120.034 119.914 0.022 0.000 3.562 419 V HA 0.596 4.647 4.120 -0.116 0.000 0.270 419 V C 0.114 176.315 176.094 0.179 0.000 1.418 419 V CA 0.669 62.994 62.300 0.043 0.000 1.033 419 V CB -1.311 30.493 31.823 -0.033 0.000 0.820 419 V HN 1.314 nan 8.190 nan 0.000 0.441 420 F N 0.348 120.306 119.950 0.014 0.000 2.719 420 F HA 0.794 5.250 4.527 -0.118 0.000 0.309 420 F C -1.624 174.227 175.800 0.085 0.000 1.138 420 F CA -1.838 56.145 58.000 -0.028 0.000 0.943 420 F CB 1.426 40.433 39.000 0.010 0.000 1.304 420 F HN 0.128 nan 8.300 nan 0.000 0.445 421 F N -0.200 119.500 119.950 -0.416 0.000 2.626 421 F HA 0.910 5.368 4.527 -0.116 0.000 0.311 421 F C -1.640 174.103 175.800 -0.096 0.000 1.088 421 F CA -0.966 56.730 58.000 -0.507 0.000 0.949 421 F CB 2.080 40.886 39.000 -0.323 0.000 1.322 421 F HN 0.616 nan 8.300 nan 0.000 0.461 422 T N 3.836 118.537 114.554 0.245 0.000 2.928 422 T HA 0.551 4.831 4.350 -0.116 0.000 0.296 422 T C -1.808 173.092 174.700 0.333 0.000 1.000 422 T CA -0.382 61.828 62.100 0.182 0.000 0.989 422 T CB 1.534 70.575 68.868 0.288 0.000 1.005 422 T HN 0.772 nan 8.240 nan 0.000 0.442 423 L N 3.751 125.151 121.223 0.296 0.000 2.298 423 L HA 0.603 4.873 4.340 -0.116 0.000 0.284 423 L C -1.172 175.815 176.870 0.195 0.000 1.013 423 L CA -0.305 54.704 54.840 0.281 0.000 0.824 423 L CB 0.970 43.188 42.059 0.265 0.000 1.221 423 L HN 0.485 nan 8.230 nan 0.000 0.418 424 D N 5.780 126.304 120.400 0.207 0.000 2.278 424 D HA 0.414 4.984 4.640 -0.116 0.000 0.245 424 D C -0.639 175.727 176.300 0.111 0.000 1.052 424 D CA -0.047 54.063 54.000 0.184 0.000 0.834 424 D CB 2.325 43.272 40.800 0.245 0.000 1.194 424 D HN 0.457 nan 8.370 nan 0.000 0.481 425 L N 1.935 123.185 121.223 0.045 0.000 2.265 425 L HA 0.400 4.670 4.340 -0.116 0.000 0.289 425 L C -0.146 176.745 176.870 0.035 0.000 1.033 425 L CA -0.918 53.927 54.840 0.008 0.000 0.814 425 L CB 1.305 43.307 42.059 -0.095 0.000 1.203 425 L HN -0.050 nan 8.230 nan 0.000 0.423 426 V N 1.986 121.931 119.914 0.052 0.000 2.532 426 V HA 0.354 4.404 4.120 -0.116 0.000 0.295 426 V C 0.356 176.475 176.094 0.042 0.000 1.041 426 V CA -0.396 61.934 62.300 0.050 0.000 0.926 426 V CB 1.787 33.646 31.823 0.060 0.000 0.992 426 V HN 0.744 nan 8.190 nan 0.000 0.457 427 T N 3.572 118.146 114.554 0.034 0.000 2.912 427 T HA 0.599 4.879 4.350 -0.116 0.000 0.326 427 T C 0.366 175.077 174.700 0.018 0.000 1.080 427 T CA 0.771 62.892 62.100 0.034 0.000 1.000 427 T CB -0.229 68.667 68.868 0.047 0.000 1.008 427 T HN 1.605 nan 8.240 nan 0.000 0.473 428 G N 6.436 115.248 108.800 0.019 0.000 2.564 428 G HA2 -0.173 3.717 3.960 -0.116 0.000 0.273 428 G HA3 -0.173 3.717 3.960 -0.116 0.000 0.273 428 G C -2.527 172.373 174.900 0.000 0.000 1.242 428 G CA -0.385 44.721 45.100 0.010 0.000 0.951 428 G HN 0.721 nan 8.290 nan 0.000 0.564 429 P HA 0.521 nan 4.420 nan 0.000 0.287 429 P C 0.669 177.946 177.300 -0.040 0.000 1.307 429 P CA 1.586 64.672 63.100 -0.022 0.000 0.777 429 P CB 0.854 32.539 31.700 -0.025 0.000 0.883 430 A N 3.309 126.101 122.820 -0.046 0.000 1.347 430 A HA -0.220 4.031 4.320 -0.116 0.000 0.220 430 A C 1.094 178.623 177.584 -0.091 0.000 0.455 430 A CA 1.383 53.373 52.037 -0.079 0.000 1.100 430 A CB -2.721 16.220 19.000 -0.099 0.000 1.467 430 A HN 0.505 nan 8.150 nan 0.000 0.721 431 S N 0.488 116.140 115.700 -0.080 0.000 2.558 431 S HA 0.435 4.835 4.470 -0.116 0.000 0.287 431 S C 0.049 174.615 174.600 -0.057 0.000 1.321 431 S CA 0.671 58.819 58.200 -0.087 0.000 1.048 431 S CB 0.175 63.345 63.200 -0.049 0.000 0.844 431 S HN 0.711 nan 8.310 nan 0.000 0.512 432 L N 2.340 123.521 121.223 -0.071 0.000 2.343 432 L HA 0.423 4.694 4.340 -0.116 0.000 0.278 432 L C 1.000 177.907 176.870 0.061 0.000 0.996 432 L CA -0.662 54.176 54.840 -0.004 0.000 0.831 432 L CB 1.335 43.385 42.059 -0.015 0.000 1.232 432 L HN 0.822 nan 8.230 nan 0.000 0.413 433 A N 3.972 126.843 122.820 0.086 0.000 1.930 433 A HA 0.077 4.327 4.320 -0.116 0.000 0.217 433 A C 0.396 178.084 177.584 0.174 0.000 1.175 433 A CA 1.253 53.388 52.037 0.163 0.000 0.627 433 A CB 0.144 19.240 19.000 0.160 0.000 0.815 433 A HN 0.494 nan 8.150 nan 0.000 0.443 434 L N -1.862 119.368 121.223 0.012 0.000 2.493 434 L HA 0.579 4.849 4.340 -0.116 0.000 0.265 434 L C -1.346 175.540 176.870 0.025 0.000 0.954 434 L CA -0.620 54.152 54.840 -0.113 0.000 0.844 434 L CB 1.989 43.813 42.059 -0.392 0.000 1.302 434 L HN 0.320 nan 8.230 nan 0.000 0.405 435 H N 4.327 123.358 119.070 -0.066 0.000 2.708 435 H HA 0.495 4.979 4.556 -0.120 0.000 0.320 435 H C -2.012 173.310 175.328 -0.010 0.000 0.991 435 H CA -0.420 55.667 56.048 0.066 0.000 1.243 435 H CB 1.037 30.962 29.762 0.273 0.000 1.446 435 H HN 0.546 nan 8.280 nan 0.000 0.502 436 F N 6.134 125.870 119.950 -0.356 0.000 2.347 436 F HA 0.344 4.797 4.527 -0.124 0.000 0.366 436 F C -0.967 174.519 175.800 -0.523 0.000 1.107 436 F CA -0.533 57.246 58.000 -0.367 0.000 1.058 436 F CB 0.426 39.299 39.000 -0.212 0.000 1.236 436 F HN 0.606 nan 8.300 nan 0.000 0.456 437 N N 5.976 124.109 118.700 -0.945 0.000 2.442 437 N HA 0.442 5.112 4.740 -0.116 0.000 0.274 437 N C -1.905 173.078 175.510 -0.878 0.000 1.002 437 N CA -0.388 52.148 53.050 -0.857 0.000 0.910 437 N CB 1.772 39.777 38.487 -0.804 0.000 1.244 437 N HN 0.364 nan 8.380 nan 0.000 0.492 438 V N 4.168 123.540 119.914 -0.903 0.000 2.398 438 V HA 0.468 4.519 4.120 -0.116 0.000 0.286 438 V C -0.087 175.762 176.094 -0.409 0.000 1.026 438 V CA -0.600 61.249 62.300 -0.752 0.000 0.868 438 V CB 1.189 32.269 31.823 -1.240 0.000 0.982 438 V HN 0.597 nan 8.190 nan 0.000 0.443 439 R N 5.891 126.268 120.500 -0.205 0.000 2.360 439 R HA 0.703 4.973 4.340 -0.116 0.000 0.318 439 R C -0.942 175.323 176.300 -0.057 0.000 0.950 439 R CA -0.631 55.385 56.100 -0.141 0.000 0.837 439 R CB 1.545 31.743 30.300 -0.170 0.000 1.165 439 R HN 0.765 nan 8.270 nan 0.000 0.458 440 L N 0.204 121.398 121.223 -0.049 0.000 2.481 440 L HA 0.560 4.830 4.340 -0.116 0.000 0.255 440 L C -2.637 174.169 176.870 -0.107 0.000 1.192 440 L CA -2.233 52.557 54.840 -0.083 0.000 0.924 440 L CB 1.284 43.371 42.059 0.047 0.000 1.179 440 L HN 0.297 nan 8.230 nan 0.000 0.491 441 P HA 0.082 nan 4.420 nan 0.000 0.269 441 P C 0.978 178.226 177.300 -0.087 0.000 1.215 441 P CA -0.218 62.779 63.100 -0.170 0.000 0.780 441 P CB 1.593 33.188 31.700 -0.176 0.000 0.898 442 L N -0.220 120.969 121.223 -0.056 0.000 2.079 442 L HA -0.091 4.179 4.340 -0.116 0.000 0.210 442 L C 1.319 178.183 176.870 -0.009 0.000 1.081 442 L CA 1.665 56.492 54.840 -0.023 0.000 0.752 442 L CB -0.465 41.590 42.059 -0.007 0.000 0.896 442 L HN 0.452 nan 8.230 nan 0.000 0.433 443 E N -1.007 119.194 120.200 0.002 0.000 2.248 443 E HA 0.526 4.806 4.350 -0.116 0.000 0.267 443 E C -0.262 176.336 176.600 -0.003 0.000 0.877 443 E CA 0.075 56.477 56.400 0.002 0.000 0.759 443 E CB 2.256 31.971 29.700 0.025 0.000 1.182 443 E HN 0.144 nan 8.360 nan 0.000 0.418 444 G N 2.334 111.115 108.800 -0.032 0.000 2.422 444 G HA2 -0.167 3.723 3.960 -0.116 0.000 0.607 444 G HA3 -0.167 3.723 3.960 -0.116 0.000 0.607 444 G C -0.867 173.966 174.900 -0.112 0.000 1.270 444 G CA -0.996 44.081 45.100 -0.038 0.000 0.992 444 G HN 0.519 nan 8.290 nan 0.000 0.499 445 E N 0.541 120.664 120.200 -0.127 0.000 2.392 445 E HA 0.355 4.635 4.350 -0.116 0.000 0.264 445 E C 0.243 176.550 176.600 -0.489 0.000 1.024 445 E CA 0.323 56.544 56.400 -0.297 0.000 0.903 445 E CB 0.562 30.101 29.700 -0.269 0.000 0.963 445 E HN 0.433 nan 8.360 nan 0.000 0.432 446 K N 2.440 122.435 120.400 -0.674 0.000 2.123 446 K HA 0.408 4.659 4.320 -0.116 0.000 0.259 446 K C -0.575 175.533 176.600 -0.819 0.000 0.960 446 K CA -0.657 55.158 56.287 -0.786 0.000 0.872 446 K CB 1.174 32.919 32.500 -1.259 0.000 1.079 446 K HN 0.444 nan 8.250 nan 0.000 0.440 447 H N 1.383 120.351 119.070 -0.170 0.000 2.930 447 H HA 0.410 4.895 4.556 -0.117 0.000 0.371 447 H C -0.831 174.517 175.328 0.034 0.000 1.169 447 H CA -0.724 55.300 56.048 -0.039 0.000 1.157 447 H CB 1.693 31.394 29.762 -0.102 0.000 1.789 447 H HN 0.353 nan 8.280 nan 0.000 0.547 448 I N 2.386 123.028 120.570 0.121 0.000 2.389 448 I HA 0.259 4.360 4.170 -0.116 0.000 0.288 448 I C -0.371 175.627 176.117 -0.199 0.000 0.999 448 I CA -0.827 60.377 61.300 -0.159 0.000 1.129 448 I CB 1.915 39.796 38.000 -0.198 0.000 1.288 448 I HN 0.103 nan 8.210 nan 0.000 0.444 449 V N 5.530 125.240 119.914 -0.340 0.000 2.444 449 V HA 0.371 4.421 4.120 -0.116 0.000 0.294 449 V C -0.414 175.505 176.094 -0.293 0.000 1.022 449 V CA -0.528 61.626 62.300 -0.243 0.000 0.850 449 V CB 1.576 33.258 31.823 -0.235 0.000 0.992 449 V HN 0.801 nan 8.190 nan 0.000 0.426 450 C N 4.783 124.000 119.300 -0.137 0.000 2.376 450 C HA 0.820 5.210 4.460 -0.116 0.000 0.335 450 C C 0.278 175.283 174.990 0.025 0.000 1.229 450 C CA -0.405 58.518 59.018 -0.158 0.000 1.867 450 C CB 1.113 28.776 27.740 -0.128 0.000 2.319 450 C HN 0.948 nan 8.230 nan 0.000 0.515 451 N N -0.044 118.637 118.700 -0.032 0.000 3.116 451 N HA 0.517 5.187 4.740 -0.116 0.000 0.244 451 N C -1.133 174.587 175.510 0.350 0.000 1.485 451 N CA -0.174 53.078 53.050 0.336 0.000 0.884 451 N CB 2.118 40.835 38.487 0.383 0.000 1.415 451 N HN 0.791 nan 8.380 nan 0.000 0.524 452 S N -0.141 115.876 115.700 0.528 0.000 2.689 452 S HA 0.794 5.194 4.470 -0.116 0.000 0.306 452 S C -0.687 174.028 174.600 0.192 0.000 1.104 452 S CA -0.740 57.678 58.200 0.362 0.000 0.973 452 S CB 2.576 66.015 63.200 0.399 0.000 1.121 452 S HN 0.632 nan 8.310 nan 0.000 0.523 453 R N 0.249 120.705 120.500 -0.073 0.000 2.548 453 R HA 0.315 4.585 4.340 -0.116 0.000 0.280 453 R C -1.583 174.569 176.300 -0.246 0.000 1.061 453 R CA -0.253 55.616 56.100 -0.385 0.000 0.915 453 R CB 1.708 31.373 30.300 -1.058 0.000 1.210 453 R HN 0.863 nan 8.270 nan 0.000 0.442 454 E N 2.328 122.407 120.200 -0.201 0.000 2.115 454 E HA 0.356 4.636 4.350 -0.116 0.000 0.282 454 E C 0.256 176.755 176.600 -0.169 0.000 0.987 454 E CA 0.242 56.563 56.400 -0.132 0.000 0.797 454 E CB 1.592 31.249 29.700 -0.072 0.000 1.086 454 E HN 0.918 nan 8.360 nan 0.000 0.397 455 G N 2.576 111.288 108.800 -0.147 0.000 2.539 455 G HA2 -0.357 3.533 3.960 -0.116 0.000 0.256 455 G HA3 -0.357 3.533 3.960 -0.116 0.000 0.256 455 G C 0.836 175.612 174.900 -0.207 0.000 1.233 455 G CA 0.125 45.139 45.100 -0.143 0.000 0.936 455 G HN 0.612 nan 8.290 nan 0.000 0.571 456 S N -0.975 114.613 115.700 -0.187 0.000 2.478 456 S HA 0.299 4.699 4.470 -0.116 0.000 0.222 456 S C 1.989 176.429 174.600 -0.265 0.000 1.008 456 S CA 1.779 59.856 58.200 -0.204 0.000 0.928 456 S CB 0.177 63.292 63.200 -0.141 0.000 0.781 456 S HN 2.192 nan 8.310 nan 0.000 0.518 457 S N 0.173 115.713 115.700 -0.267 0.000 2.651 457 S HA 0.264 4.665 4.470 -0.116 0.000 0.259 457 S C 0.102 174.542 174.600 -0.267 0.000 1.073 457 S CA -0.347 57.720 58.200 -0.222 0.000 1.090 457 S CB -0.598 62.555 63.200 -0.080 0.000 1.042 457 S HN 0.283 nan 8.310 nan 0.000 0.581 458 N N 1.876 120.411 118.700 -0.276 0.000 2.555 458 N HA 0.295 4.965 4.740 -0.116 0.000 0.244 458 N C -1.329 174.063 175.510 -0.198 0.000 1.114 458 N CA -0.376 52.581 53.050 -0.155 0.000 0.963 458 N CB -0.301 38.133 38.487 -0.088 0.000 1.276 458 N HN 0.436 nan 8.380 nan 0.000 0.510 459 W N 1.909 123.204 121.300 -0.010 0.000 2.202 459 W HA 0.433 5.018 4.660 -0.125 0.000 0.332 459 W C 1.463 178.000 176.519 0.031 0.000 1.263 459 W CA -0.447 56.898 57.345 0.001 0.000 1.223 459 W CB 0.680 30.132 29.460 -0.014 0.000 1.128 459 W HN 0.400 nan 8.180 nan 0.000 0.573 460 G N 0.717 109.712 108.800 0.324 0.000 2.504 460 G HA2 0.243 4.134 3.960 -0.116 0.000 0.257 460 G HA3 0.243 4.134 3.960 -0.116 0.000 0.257 460 G C -0.853 174.177 174.900 0.217 0.000 1.451 460 G CA -0.739 44.498 45.100 0.228 0.000 1.059 460 G HN 0.499 nan 8.290 nan 0.000 0.550 461 E N 0.437 120.736 120.200 0.166 0.000 2.259 461 E HA 0.174 4.454 4.350 -0.116 0.000 0.281 461 E C -0.314 176.389 176.600 0.172 0.000 1.027 461 E CA 0.029 56.507 56.400 0.129 0.000 0.838 461 E CB 1.340 31.087 29.700 0.077 0.000 1.066 461 E HN 0.376 nan 8.360 nan 0.000 0.401 462 E N 1.296 121.575 120.200 0.132 0.000 2.383 462 E HA 0.160 4.440 4.350 -0.116 0.000 0.264 462 E C -0.812 175.883 176.600 0.158 0.000 1.050 462 E CA -0.155 56.330 56.400 0.141 0.000 0.896 462 E CB 1.196 30.922 29.700 0.043 0.000 0.982 462 E HN 0.112 nan 8.360 nan 0.000 0.424 463 V N 3.768 123.821 119.914 0.231 0.000 2.487 463 V HA 0.382 4.432 4.120 -0.116 0.000 0.298 463 V C -0.342 175.844 176.094 0.152 0.000 1.028 463 V CA -0.680 61.752 62.300 0.220 0.000 0.860 463 V CB 1.584 33.639 31.823 0.388 0.000 0.991 463 V HN 0.593 nan 8.190 nan 0.000 0.427 464 R N 4.611 125.171 120.500 0.101 0.000 2.476 464 R HA 0.582 4.852 4.340 -0.116 0.000 0.305 464 R C -2.668 173.677 176.300 0.075 0.000 0.965 464 R CA -1.559 54.579 56.100 0.064 0.000 0.867 464 R CB 2.308 32.636 30.300 0.046 0.000 1.176 464 R HN 0.490 nan 8.270 nan 0.000 0.447 465 P HA 0.100 nan 4.420 nan 0.000 0.274 465 P C -0.271 177.070 177.300 0.069 0.000 1.237 465 P CA -0.378 62.766 63.100 0.073 0.000 0.793 465 P CB 0.852 32.596 31.700 0.073 0.000 0.977 466 Q N -0.678 119.157 119.800 0.057 0.000 2.354 466 Q HA 0.051 4.321 4.340 -0.116 0.000 0.203 466 Q C 0.292 176.328 176.000 0.059 0.000 0.933 466 Q CA 0.702 56.537 55.803 0.053 0.000 0.901 466 Q CB 0.261 29.021 28.738 0.038 0.000 1.007 466 Q HN 0.549 nan 8.270 nan 0.000 0.495 467 E N 0.217 120.449 120.200 0.053 0.000 2.250 467 E HA 0.304 4.584 4.350 -0.116 0.000 0.269 467 E C -1.307 175.351 176.600 0.096 0.000 1.018 467 E CA -0.544 55.887 56.400 0.051 0.000 0.873 467 E CB 1.353 31.052 29.700 -0.002 0.000 1.134 467 E HN -0.015 nan 8.360 nan 0.000 0.403 468 F N 3.366 123.276 119.950 -0.067 0.000 2.646 468 F HA 0.267 4.724 4.527 -0.117 0.000 0.364 468 F C -1.911 173.814 175.800 -0.125 0.000 1.137 468 F CA -1.680 56.279 58.000 -0.068 0.000 1.085 468 F CB 1.443 40.426 39.000 -0.029 0.000 1.331 468 F HN 0.236 nan 8.300 nan 0.000 0.472 469 P HA 0.134 nan 4.420 nan 0.000 0.261 469 P C -0.428 176.583 177.300 -0.480 0.000 1.268 469 P CA 0.288 63.114 63.100 -0.455 0.000 0.833 469 P CB 0.074 31.432 31.700 -0.570 0.000 1.231 470 F N 1.135 120.864 119.950 -0.368 0.000 2.384 470 F HA 0.407 4.862 4.527 -0.119 0.000 0.338 470 F C 1.002 176.863 175.800 0.100 0.000 1.103 470 F CA -0.420 57.451 58.000 -0.215 0.000 1.157 470 F CB 0.930 39.685 39.000 -0.410 0.000 1.167 470 F HN -0.228 nan 8.300 nan 0.000 0.529 471 E N 1.387 121.789 120.200 0.336 0.000 2.314 471 E HA 0.372 4.652 4.350 -0.116 0.000 0.272 471 E C -0.863 175.893 176.600 0.259 0.000 0.884 471 E CA -1.203 55.363 56.400 0.277 0.000 0.753 471 E CB 2.050 31.865 29.700 0.193 0.000 1.213 471 E HN 0.452 nan 8.360 nan 0.000 0.432 472 R N 1.840 122.466 120.500 0.209 0.000 2.570 472 R HA -0.018 4.252 4.340 -0.116 0.000 0.277 472 R C -0.103 176.288 176.300 0.152 0.000 1.039 472 R CA 0.653 56.856 56.100 0.171 0.000 1.065 472 R CB 0.095 30.472 30.300 0.129 0.000 0.964 472 R HN 0.754 nan 8.270 nan 0.000 0.428 473 E N -0.184 120.103 120.200 0.145 0.000 3.628 473 E HA -0.195 4.086 4.350 -0.116 0.000 0.309 473 E C -0.779 175.902 176.600 0.135 0.000 0.839 473 E CA 0.987 57.463 56.400 0.128 0.000 1.123 473 E CB -0.507 29.256 29.700 0.104 0.000 1.568 473 E HN 0.464 nan 8.360 nan 0.000 0.440 474 K N 0.622 121.122 120.400 0.167 0.000 2.413 474 K HA 0.395 4.645 4.320 -0.116 0.000 0.257 474 K C -2.682 174.030 176.600 0.188 0.000 0.946 474 K CA -2.112 54.271 56.287 0.160 0.000 0.823 474 K CB 1.770 34.368 32.500 0.164 0.000 1.109 474 K HN -0.160 nan 8.250 nan 0.000 0.427 475 P HA 0.085 nan 4.420 nan 0.000 0.268 475 P C -0.701 176.661 177.300 0.104 0.000 1.205 475 P CA -0.043 63.068 63.100 0.018 0.000 0.771 475 P CB 0.218 31.903 31.700 -0.025 0.000 0.858 476 F N 0.329 120.322 119.950 0.072 0.000 2.631 476 F HA 0.792 5.249 4.527 -0.116 0.000 0.328 476 F C -1.316 174.513 175.800 0.048 0.000 1.067 476 F CA -1.561 56.487 58.000 0.079 0.000 0.969 476 F CB 0.841 39.949 39.000 0.181 0.000 1.332 476 F HN -0.025 nan 8.300 nan 0.000 0.490 477 V N 2.704 122.792 119.914 0.289 0.000 2.487 477 V HA 0.526 4.576 4.120 -0.116 0.000 0.298 477 V C -0.839 175.438 176.094 0.304 0.000 1.028 477 V CA -0.669 61.748 62.300 0.197 0.000 0.860 477 V CB 1.504 33.372 31.823 0.075 0.000 0.991 477 V HN 0.896 nan 8.190 nan 0.000 0.427 478 L N 5.745 127.153 121.223 0.308 0.000 2.322 478 L HA 0.828 5.098 4.340 -0.116 0.000 0.281 478 L C -1.010 175.900 176.870 0.066 0.000 1.014 478 L CA -0.317 54.633 54.840 0.183 0.000 0.815 478 L CB 1.805 44.002 42.059 0.230 0.000 1.247 478 L HN 0.486 nan 8.230 nan 0.000 0.421 479 V N 6.199 126.120 119.914 0.012 0.000 2.487 479 V HA 0.465 4.515 4.120 -0.116 0.000 0.298 479 V C -0.151 175.934 176.094 -0.016 0.000 1.028 479 V CA -0.399 61.904 62.300 0.005 0.000 0.860 479 V CB 1.727 33.550 31.823 -0.000 0.000 0.991 479 V HN 0.582 nan 8.190 nan 0.000 0.427 480 I N 4.889 125.457 120.570 -0.003 0.000 2.354 480 I HA 0.426 4.526 4.170 -0.116 0.000 0.286 480 I C -0.522 175.638 176.117 0.072 0.000 1.007 480 I CA -0.693 60.616 61.300 0.016 0.000 1.167 480 I CB 1.819 39.802 38.000 -0.028 0.000 1.320 480 I HN 0.284 nan 8.210 nan 0.000 0.458 481 V N 6.847 126.818 119.914 0.095 0.000 2.394 481 V HA 0.316 4.366 4.120 -0.116 0.000 0.282 481 V C 0.389 176.577 176.094 0.156 0.000 1.031 481 V CA -0.676 61.685 62.300 0.102 0.000 0.881 481 V CB 1.668 33.530 31.823 0.066 0.000 0.982 481 V HN 0.407 nan 8.190 nan 0.000 0.451 482 I N 5.495 126.161 120.570 0.161 0.000 2.347 482 I HA 0.255 4.355 4.170 -0.116 0.000 0.294 482 I C 0.522 176.692 176.117 0.088 0.000 1.090 482 I CA 0.137 61.546 61.300 0.182 0.000 1.314 482 I CB 0.211 38.320 38.000 0.181 0.000 1.423 482 I HN 0.646 nan 8.210 nan 0.000 0.503 483 Q N 3.639 123.466 119.800 0.045 0.000 2.199 483 Q HA 0.326 4.596 4.340 -0.116 0.000 0.205 483 Q C 1.398 177.383 176.000 -0.026 0.000 1.001 483 Q CA -0.276 55.532 55.803 0.008 0.000 1.019 483 Q CB 0.896 29.636 28.738 0.003 0.000 1.132 483 Q HN 0.677 nan 8.270 nan 0.000 0.530 484 S N -0.500 115.185 115.700 -0.025 0.000 2.368 484 S HA -0.116 4.284 4.470 -0.116 0.000 0.224 484 S C 0.607 175.168 174.600 -0.064 0.000 1.029 484 S CA 1.617 59.798 58.200 -0.031 0.000 0.988 484 S CB 0.047 63.236 63.200 -0.019 0.000 0.838 484 S HN 0.534 nan 8.310 nan 0.000 0.462 485 D N 1.074 121.424 120.400 -0.082 0.000 2.474 485 D HA 0.216 4.786 4.640 -0.116 0.000 0.213 485 D C 0.572 176.766 176.300 -0.177 0.000 1.120 485 D CA 0.839 54.773 54.000 -0.110 0.000 0.836 485 D CB 1.213 41.968 40.800 -0.074 0.000 1.019 485 D HN 0.656 nan 8.370 nan 0.000 0.507 486 T N -2.240 112.193 114.554 -0.201 0.000 2.816 486 T HA 0.502 4.782 4.350 -0.116 0.000 0.299 486 T C -1.370 173.166 174.700 -0.273 0.000 1.230 486 T CA -0.799 61.161 62.100 -0.233 0.000 1.007 486 T CB 1.499 70.326 68.868 -0.068 0.000 1.289 486 T HN -0.199 nan 8.240 nan 0.000 0.508 487 Y N 1.094 121.486 120.300 0.153 0.000 2.331 487 Y HA 0.523 5.035 4.550 -0.062 0.000 0.338 487 Y C 0.598 176.575 175.900 0.128 0.000 0.976 487 Y CA -0.955 57.232 58.100 0.145 0.000 1.137 487 Y CB 1.423 39.996 38.460 0.189 0.000 1.172 487 Y HN 0.715 nan 8.280 nan 0.000 0.478 488 Q N 4.980 124.903 119.800 0.205 0.000 2.360 488 Q HA 0.473 4.744 4.340 -0.116 0.000 0.254 488 Q C -1.332 174.734 176.000 0.110 0.000 0.975 488 Q CA -0.289 55.595 55.803 0.134 0.000 0.912 488 Q CB 0.541 29.328 28.738 0.081 0.000 1.212 488 Q HN 0.770 nan 8.270 nan 0.000 0.452 489 I N 4.134 124.765 120.570 0.102 0.000 2.354 489 I HA 0.332 4.432 4.170 -0.116 0.000 0.292 489 I C 0.069 176.199 176.117 0.021 0.000 0.989 489 I CA -0.678 60.646 61.300 0.040 0.000 1.188 489 I CB 1.722 39.745 38.000 0.039 0.000 1.342 489 I HN 0.619 nan 8.210 nan 0.000 0.457 490 T N 2.788 117.336 114.554 -0.010 0.000 2.907 490 T HA 0.750 5.030 4.350 -0.116 0.000 0.292 490 T C -0.723 173.956 174.700 -0.035 0.000 1.043 490 T CA -0.744 61.345 62.100 -0.018 0.000 1.003 490 T CB 2.231 71.093 68.868 -0.011 0.000 1.084 490 T HN 0.206 nan 8.240 nan 0.000 0.483 491 V N 3.163 123.039 119.914 -0.064 0.000 2.531 491 V HA 0.440 4.490 4.120 -0.116 0.000 0.301 491 V C -0.211 175.850 176.094 -0.056 0.000 1.034 491 V CA -1.018 61.233 62.300 -0.082 0.000 0.865 491 V CB 1.236 32.891 31.823 -0.279 0.000 0.995 491 V HN 1.079 nan 8.190 nan 0.000 0.424 492 N N 3.813 122.518 118.700 0.008 0.000 2.721 492 N HA -0.217 4.454 4.740 -0.116 0.000 0.249 492 N C 1.148 176.652 175.510 -0.010 0.000 1.072 492 N CA 1.603 54.661 53.050 0.012 0.000 0.710 492 N CB -1.079 37.413 38.487 0.008 0.000 0.993 492 N HN 1.597 nan 8.380 nan 0.000 0.547 493 G N -1.161 107.630 108.800 -0.014 0.000 2.179 493 G HA2 -0.365 3.525 3.960 -0.116 0.000 0.260 493 G HA3 -0.365 3.525 3.960 -0.116 0.000 0.260 493 G C -0.021 174.866 174.900 -0.022 0.000 0.977 493 G CA 0.852 45.940 45.100 -0.019 0.000 0.641 493 G HN 0.696 nan 8.290 nan 0.000 0.533 494 K N 0.908 121.290 120.400 -0.030 0.000 2.292 494 K HA 0.601 4.851 4.320 -0.116 0.000 0.257 494 K C -2.575 174.007 176.600 -0.030 0.000 0.940 494 K CA -2.433 53.835 56.287 -0.031 0.000 0.811 494 K CB 1.942 34.417 32.500 -0.043 0.000 1.120 494 K HN -0.072 nan 8.250 nan 0.000 0.428 495 P HA -0.098 nan 4.420 nan 0.000 0.264 495 P C -0.535 176.761 177.300 -0.006 0.000 1.183 495 P CA -0.030 63.069 63.100 -0.002 0.000 0.763 495 P CB 0.636 32.341 31.700 0.008 0.000 0.807 496 L N 4.935 126.165 121.223 0.011 0.000 2.614 496 L HA 0.466 4.736 4.340 -0.116 0.000 0.185 496 L C -0.036 176.876 176.870 0.069 0.000 1.098 496 L CA 1.013 55.866 54.840 0.021 0.000 0.852 496 L CB 0.455 42.526 42.059 0.021 0.000 1.213 496 L HN 0.238 nan 8.230 nan 0.000 0.491 497 V N -0.013 119.965 119.914 0.107 0.000 3.098 497 V HA 0.428 4.479 4.120 -0.116 0.000 0.294 497 V C -1.932 174.263 176.094 0.169 0.000 1.351 497 V CA -0.864 61.522 62.300 0.143 0.000 0.999 497 V CB 2.158 34.096 31.823 0.191 0.000 1.104 497 V HN 0.238 nan 8.190 nan 0.000 0.438 498 D N 3.749 124.245 120.400 0.161 0.000 2.168 498 D HA 0.478 5.048 4.640 -0.116 0.000 0.246 498 D C -1.108 175.349 176.300 0.261 0.000 1.050 498 D CA 0.251 54.359 54.000 0.181 0.000 0.857 498 D CB 1.927 42.786 40.800 0.098 0.000 1.169 498 D HN 0.382 nan 8.370 nan 0.000 0.453 499 F N 2.784 122.827 119.950 0.155 0.000 2.507 499 F HA 0.393 4.904 4.527 -0.027 0.000 0.325 499 F C -2.387 173.476 175.800 0.105 0.000 1.116 499 F CA -2.476 55.636 58.000 0.187 0.000 0.930 499 F CB 1.909 41.102 39.000 0.322 0.000 1.146 499 F HN 0.040 nan 8.300 nan 0.000 0.447 500 P HA 0.047 nan 4.420 nan 0.000 0.271 500 P C -1.339 175.781 177.300 -0.301 0.000 1.216 500 P CA -0.043 62.828 63.100 -0.381 0.000 0.776 500 P CB 0.539 32.010 31.700 -0.383 0.000 0.881 501 Q N 2.346 121.975 119.800 -0.286 0.000 2.281 501 Q HA 0.098 4.368 4.340 -0.116 0.000 0.267 501 Q C 1.079 177.059 176.000 -0.033 0.000 1.053 501 Q CA 0.294 55.969 55.803 -0.214 0.000 0.905 501 Q CB 0.694 29.257 28.738 -0.291 0.000 1.195 501 Q HN 0.376 nan 8.270 nan 0.000 0.398 502 R N 1.950 122.517 120.500 0.111 0.000 2.221 502 R HA 0.261 4.531 4.340 -0.116 0.000 0.195 502 R C 0.060 176.419 176.300 0.098 0.000 0.956 502 R CA 0.416 56.568 56.100 0.087 0.000 1.064 502 R CB 0.666 31.044 30.300 0.130 0.000 1.049 502 R HN 0.426 nan 8.270 nan 0.000 0.534 503 L N 0.792 122.106 121.223 0.151 0.000 2.371 503 L HA 0.403 4.673 4.340 -0.116 0.000 0.262 503 L C -0.563 176.388 176.870 0.135 0.000 1.006 503 L CA -1.118 53.793 54.840 0.118 0.000 0.818 503 L CB 2.046 44.171 42.059 0.110 0.000 1.354 503 L HN -0.102 nan 8.230 nan 0.000 0.415 504 Q N 0.565 120.422 119.800 0.094 0.000 2.306 504 Q HA 0.543 4.813 4.340 -0.116 0.000 0.269 504 Q C 0.380 176.429 176.000 0.081 0.000 1.053 504 Q CA -0.201 55.657 55.803 0.092 0.000 0.879 504 Q CB 1.813 30.588 28.738 0.061 0.000 1.344 504 Q HN 0.841 nan 8.270 nan 0.000 0.464 505 G N 1.092 109.940 108.800 0.080 0.000 2.303 505 G HA2 -0.211 3.679 3.960 -0.116 0.000 0.260 505 G HA3 -0.211 3.679 3.960 -0.116 0.000 0.260 505 G C -0.145 174.793 174.900 0.063 0.000 1.106 505 G CA -0.309 44.828 45.100 0.061 0.000 0.900 505 G HN 0.448 nan 8.290 nan 0.000 0.495 506 I N 0.980 121.596 120.570 0.078 0.000 2.668 506 I HA 0.160 4.260 4.170 -0.116 0.000 0.285 506 I C 1.830 177.978 176.117 0.051 0.000 1.168 506 I CA 1.342 62.681 61.300 0.066 0.000 1.424 506 I CB 0.833 38.877 38.000 0.073 0.000 1.377 506 I HN 0.432 nan 8.210 nan 0.000 0.560 507 T N 3.056 117.636 114.554 0.043 0.000 2.959 507 T HA 0.241 4.521 4.350 -0.116 0.000 0.254 507 T C 0.395 175.117 174.700 0.037 0.000 1.003 507 T CA -0.461 61.661 62.100 0.037 0.000 0.950 507 T CB 0.318 69.205 68.868 0.033 0.000 1.090 507 T HN 0.733 nan 8.240 nan 0.000 0.503 508 R N -0.108 120.418 120.500 0.043 0.000 2.712 508 R HA 0.775 5.045 4.340 -0.116 0.000 0.272 508 R C -2.009 174.323 176.300 0.053 0.000 1.032 508 R CA -1.094 55.034 56.100 0.046 0.000 0.874 508 R CB 0.920 31.253 30.300 0.054 0.000 1.256 508 R HN 0.077 nan 8.270 nan 0.000 0.468 509 A N 0.853 123.706 122.820 0.054 0.000 2.317 509 A HA 0.657 4.907 4.320 -0.116 0.000 0.327 509 A C -0.787 176.859 177.584 0.103 0.000 1.178 509 A CA -0.594 51.484 52.037 0.068 0.000 0.817 509 A CB 1.660 20.689 19.000 0.047 0.000 1.189 509 A HN 0.608 nan 8.150 nan 0.000 0.489 510 S N 1.775 117.570 115.700 0.158 0.000 2.672 510 S HA 0.576 4.977 4.470 -0.116 0.000 0.291 510 S C -1.286 173.510 174.600 0.328 0.000 1.145 510 S CA -0.462 57.882 58.200 0.240 0.000 1.013 510 S CB 0.666 64.042 63.200 0.293 0.000 1.017 510 S HN 0.988 nan 8.310 nan 0.000 0.487 511 L N 4.986 126.446 121.223 0.394 0.000 2.325 511 L HA 0.904 5.175 4.340 -0.116 0.000 0.278 511 L C -0.476 176.756 176.870 0.603 0.000 1.023 511 L CA 0.290 55.408 54.840 0.464 0.000 0.811 511 L CB 1.905 44.201 42.059 0.395 0.000 1.249 511 L HN 0.783 nan 8.230 nan 0.000 0.431 512 S N 2.348 118.331 115.700 0.471 0.000 2.556 512 S HA 1.014 5.414 4.470 -0.116 0.000 0.271 512 S C -0.357 174.287 174.600 0.074 0.000 1.135 512 S CA -0.106 58.300 58.200 0.344 0.000 0.858 512 S CB 1.428 64.986 63.200 0.597 0.000 1.114 512 S HN 1.780 nan 8.310 nan 0.000 0.468 513 G N 1.104 109.770 108.800 -0.224 0.000 2.352 513 G HA2 0.063 3.953 3.960 -0.116 0.000 0.324 513 G HA3 0.063 3.953 3.960 -0.116 0.000 0.324 513 G C -1.612 172.889 174.900 -0.664 0.000 1.249 513 G CA -0.313 44.235 45.100 -0.919 0.000 1.053 513 G HN 0.734 nan 8.290 nan 0.000 0.492 514 D N 1.409 121.483 120.400 -0.543 0.000 3.085 514 D HA 0.367 4.937 4.640 -0.116 0.000 0.243 514 D C 0.362 176.684 176.300 0.036 0.000 1.232 514 D CA 0.545 54.412 54.000 -0.222 0.000 0.913 514 D CB -0.149 40.644 40.800 -0.012 0.000 1.108 514 D HN 0.362 nan 8.370 nan 0.000 0.468 515 L N 0.293 121.547 121.223 0.052 0.000 2.365 515 L HA 0.530 4.800 4.340 -0.116 0.000 0.273 515 L C 0.260 177.215 176.870 0.142 0.000 1.000 515 L CA -1.152 53.712 54.840 0.039 0.000 0.819 515 L CB 2.130 44.094 42.059 -0.157 0.000 1.284 515 L HN -0.148 nan 8.230 nan 0.000 0.418 516 V N -1.271 118.589 119.914 -0.090 0.000 3.158 516 V HA 0.587 4.637 4.120 -0.116 0.000 0.315 516 V C 0.133 176.014 176.094 -0.355 0.000 1.148 516 V CA -0.934 61.166 62.300 -0.335 0.000 1.042 516 V CB 1.508 32.910 31.823 -0.702 0.000 1.101 516 V HN 0.779 nan 8.190 nan 0.000 0.448 517 F N -0.272 119.608 119.950 -0.116 0.000 3.067 517 F HA -0.185 4.272 4.527 -0.117 0.000 0.279 517 F C 0.904 176.575 175.800 -0.214 0.000 0.945 517 F CA 0.528 58.439 58.000 -0.150 0.000 0.948 517 F CB -1.962 36.961 39.000 -0.130 0.000 0.898 517 F HN 0.935 nan 8.300 nan 0.000 0.746 518 T N -0.983 113.479 114.554 -0.153 0.000 2.909 518 T HA 0.671 4.951 4.350 -0.116 0.000 0.289 518 T C -0.190 174.376 174.700 -0.222 0.000 1.005 518 T CA -0.711 61.232 62.100 -0.262 0.000 1.084 518 T CB 2.551 71.161 68.868 -0.431 0.000 0.975 518 T HN 0.474 nan 8.240 nan 0.000 0.509 519 R N 1.906 122.288 120.500 -0.196 0.000 2.515 519 R HA 0.528 4.798 4.340 -0.116 0.000 0.278 519 R C -1.711 174.519 176.300 -0.116 0.000 1.107 519 R CA -0.666 55.347 56.100 -0.145 0.000 0.945 519 R CB 1.216 31.454 30.300 -0.103 0.000 1.219 519 R HN 0.739 nan 8.270 nan 0.000 0.434 520 L N 3.901 125.063 121.223 -0.103 0.000 2.296 520 L HA 0.612 4.882 4.340 -0.116 0.000 0.286 520 L C -0.257 176.577 176.870 -0.060 0.000 1.023 520 L CA -0.515 54.288 54.840 -0.062 0.000 0.812 520 L CB 2.080 44.108 42.059 -0.051 0.000 1.223 520 L HN 0.834 nan 8.230 nan 0.000 0.421 521 T N 0.644 115.174 114.554 -0.041 0.000 2.896 521 T HA 0.622 4.902 4.350 -0.116 0.000 0.297 521 T C -0.664 173.989 174.700 -0.078 0.000 1.108 521 T CA -0.811 61.230 62.100 -0.099 0.000 1.004 521 T CB 2.299 71.080 68.868 -0.144 0.000 1.159 521 T HN 0.472 nan 8.240 nan 0.000 0.499 522 M N 2.270 121.765 119.600 -0.175 0.000 2.326 522 M HA 0.495 4.905 4.480 -0.116 0.000 0.306 522 M C -2.121 174.035 176.300 -0.239 0.000 1.054 522 M CA -0.801 54.444 55.300 -0.092 0.000 0.922 522 M CB 1.872 34.449 32.600 -0.039 0.000 1.632 522 M HN 0.869 nan 8.290 nan 0.000 0.436 523 Y N 4.862 125.166 120.300 0.006 0.000 2.360 523 Y HA 0.529 5.008 4.550 -0.118 0.000 0.337 523 Y C -1.975 173.933 175.900 0.012 0.000 1.039 523 Y CA -1.590 56.514 58.100 0.006 0.000 1.109 523 Y CB 1.048 39.511 38.460 0.005 0.000 1.201 523 Y HN 0.463 nan 8.280 nan 0.000 0.458 524 P HA 0.139 nan 4.420 nan 0.000 0.274 524 P C -2.712 174.645 177.300 0.094 0.000 1.256 524 P CA -1.763 61.390 63.100 0.088 0.000 0.795 524 P CB 0.293 32.028 31.700 0.057 0.000 1.038 525 P HA 0.028 nan 4.420 nan 0.000 0.264 525 P C 1.119 178.448 177.300 0.047 0.000 1.183 525 P CA 1.487 64.620 63.100 0.054 0.000 0.763 525 P CB -0.316 31.410 31.700 0.043 0.000 0.807 526 G N 1.841 110.663 108.800 0.037 0.000 2.253 526 G HA2 -0.242 3.648 3.960 -0.116 0.000 0.251 526 G HA3 -0.242 3.648 3.960 -0.116 0.000 0.251 526 G C 0.281 175.196 174.900 0.026 0.000 0.998 526 G CA 0.033 45.149 45.100 0.026 0.000 0.621 526 G HN 0.641 nan 8.290 nan 0.000 0.524 527 D N 2.226 122.655 120.400 0.048 0.000 2.455 527 D HA 0.360 4.930 4.640 -0.116 0.000 0.241 527 D C -1.866 174.435 176.300 0.002 0.000 1.138 527 D CA -0.698 53.340 54.000 0.064 0.000 0.877 527 D CB 0.902 41.801 40.800 0.166 0.000 1.187 527 D HN 0.147 nan 8.370 nan 0.000 0.451 528 P HA 0.187 nan 4.420 nan 0.000 0.271 528 P C -0.707 176.507 177.300 -0.143 0.000 1.216 528 P CA -0.009 63.058 63.100 -0.054 0.000 0.771 528 P CB 0.306 31.994 31.700 -0.020 0.000 0.864 529 R N 2.699 123.053 120.500 -0.243 0.000 2.701 529 R HA 0.310 4.580 4.340 -0.116 0.000 0.281 529 R C -2.398 173.760 176.300 -0.237 0.000 1.367 529 R CA -1.417 54.422 56.100 -0.435 0.000 1.510 529 R CB 0.171 29.990 30.300 -0.802 0.000 1.306 529 R HN 0.147 nan 8.270 nan 0.000 0.682 530 P HA -0.212 nan 4.420 nan 0.000 0.216 530 P C 1.442 178.700 177.300 -0.069 0.000 1.153 530 P CA 1.963 65.016 63.100 -0.080 0.000 0.858 530 P CB 0.118 31.789 31.700 -0.048 0.000 0.789 531 T N -4.224 110.291 114.554 -0.065 0.000 3.163 531 T HA -0.064 4.216 4.350 -0.116 0.000 0.260 531 T C 1.379 176.051 174.700 -0.046 0.000 1.156 531 T CA 1.424 63.499 62.100 -0.041 0.000 1.072 531 T CB -1.465 67.392 68.868 -0.017 0.000 0.937 531 T HN 0.220 nan 8.240 nan 0.000 0.528 532 T N -0.599 113.905 114.554 -0.084 0.000 3.107 532 T HA 0.317 4.597 4.350 -0.116 0.000 0.249 532 T C 1.305 175.976 174.700 -0.049 0.000 1.096 532 T CA -0.225 61.834 62.100 -0.069 0.000 1.012 532 T CB -0.462 68.332 68.868 -0.124 0.000 0.977 532 T HN 0.468 nan 8.240 nan 0.000 0.527 533 L N 1.397 122.591 121.223 -0.048 0.000 2.700 533 L HA 0.547 4.817 4.340 -0.116 0.000 0.234 533 L C 0.181 177.037 176.870 -0.022 0.000 1.156 533 L CA -0.387 54.432 54.840 -0.036 0.000 0.946 533 L CB -0.130 41.904 42.059 -0.042 0.000 1.216 533 L HN 0.433 nan 8.230 nan 0.000 0.493 534 L N -5.120 116.094 121.223 -0.015 0.000 2.775 534 L HA 0.691 4.962 4.340 -0.116 0.000 0.263 534 L C -2.973 173.899 176.870 0.004 0.000 1.017 534 L CA -2.024 52.812 54.840 -0.007 0.000 0.891 534 L CB 1.277 43.331 42.059 -0.010 0.000 1.482 534 L HN -0.311 nan 8.230 nan 0.000 0.410 535 P HA 0.290 nan 4.420 nan 0.000 0.268 535 P C -2.467 174.843 177.300 0.016 0.000 1.204 535 P CA -0.506 62.609 63.100 0.026 0.000 0.768 535 P CB -0.205 31.511 31.700 0.027 0.000 0.842 536 P HA 0.081 nan 4.420 nan 0.000 0.271 536 P C -2.234 175.063 177.300 -0.004 0.000 1.233 536 P CA -0.793 62.304 63.100 -0.004 0.000 0.795 536 P CB -1.311 30.377 31.700 -0.019 0.000 0.936 537 P HA 0.093 nan 4.420 nan 0.000 0.266 537 P C -0.671 176.622 177.300 -0.011 0.000 1.195 537 P CA 0.150 63.239 63.100 -0.017 0.000 0.768 537 P CB 0.096 31.778 31.700 -0.031 0.000 0.838 538 A N 2.840 125.660 122.820 -0.000 0.000 2.409 538 A HA 0.495 4.745 4.320 -0.116 0.000 0.262 538 A C 0.511 178.094 177.584 -0.001 0.000 1.113 538 A CA -0.252 51.791 52.037 0.011 0.000 0.790 538 A CB -0.172 18.840 19.000 0.019 0.000 1.046 538 A HN 0.590 nan 8.150 nan 0.000 0.496 539 A N 5.137 127.960 122.820 0.005 0.000 2.310 539 A HA 0.561 4.811 4.320 -0.116 0.000 0.300 539 A C -0.943 176.646 177.584 0.007 0.000 1.269 539 A CA -1.145 50.887 52.037 -0.009 0.000 0.909 539 A CB -0.269 18.728 19.000 -0.006 0.000 1.144 539 A HN 0.745 nan 8.150 nan 0.000 0.540 540 P HA -0.037 nan 4.420 nan 0.000 0.196 540 P C 1.312 178.620 177.300 0.012 0.000 1.130 540 P CA 0.681 63.784 63.100 0.006 0.000 0.860 540 P CB -0.030 31.669 31.700 -0.002 0.000 0.705 541 L N -1.071 120.155 121.223 0.005 0.000 2.291 541 L HA -0.011 4.259 4.340 -0.116 0.000 0.214 541 L C 0.179 177.059 176.870 0.018 0.000 1.120 541 L CA 0.392 55.239 54.840 0.011 0.000 0.799 541 L CB -1.388 40.674 42.059 0.004 0.000 0.925 541 L HN 0.001 nan 8.230 nan 0.000 0.446 542 D N 1.556 121.960 120.400 0.006 0.000 2.982 542 D HA -0.055 4.516 4.640 -0.116 0.000 0.222 542 D C -0.042 176.299 176.300 0.069 0.000 1.124 542 D CA 0.521 54.526 54.000 0.008 0.000 0.810 542 D CB 0.400 41.181 40.800 -0.031 0.000 1.152 542 D HN -0.171 nan 8.370 nan 0.000 0.538 543 V N 4.977 124.939 119.914 0.080 0.000 2.415 543 V HA 0.064 4.114 4.120 -0.116 0.000 0.267 543 V C 0.933 177.134 176.094 0.178 0.000 1.042 543 V CA -0.298 62.063 62.300 0.102 0.000 1.000 543 V CB 0.008 31.875 31.823 0.074 0.000 1.015 543 V HN 0.319 nan 8.190 nan 0.000 0.478 544 I N 8.849 129.508 120.570 0.150 0.000 2.301 544 I HA 0.288 4.388 4.170 -0.116 0.000 0.292 544 I C -1.602 174.527 176.117 0.020 0.000 1.046 544 I CA -1.586 59.784 61.300 0.116 0.000 1.282 544 I CB 1.138 39.202 38.000 0.107 0.000 1.409 544 I HN 0.463 nan 8.210 nan 0.000 0.484 545 P HA 0.067 nan 4.420 nan 0.000 0.272 545 P C -0.796 176.456 177.300 -0.080 0.000 1.230 545 P CA -0.328 62.740 63.100 -0.053 0.000 0.788 545 P CB 0.685 32.330 31.700 -0.093 0.000 0.949 546 D N 1.069 121.439 120.400 -0.050 0.000 2.688 546 D HA 0.207 4.777 4.640 -0.116 0.000 0.228 546 D C 1.315 177.538 176.300 -0.128 0.000 1.116 546 D CA 0.012 53.980 54.000 -0.054 0.000 1.023 546 D CB -0.111 40.673 40.800 -0.027 0.000 1.100 546 D HN 0.302 nan 8.370 nan 0.000 0.487 547 A N 0.311 122.976 122.820 -0.259 0.000 2.014 547 A HA -0.145 4.105 4.320 -0.116 0.000 0.218 547 A C 0.857 178.110 177.584 -0.553 0.000 1.163 547 A CA 1.080 52.789 52.037 -0.547 0.000 0.652 547 A CB -0.089 18.316 19.000 -0.991 0.000 0.808 547 A HN 0.400 nan 8.150 nan 0.000 0.449 548 Y N -2.543 117.812 120.300 0.092 0.000 2.437 548 Y HA 0.346 4.827 4.550 -0.115 0.000 0.266 548 Y C 0.029 176.091 175.900 0.270 0.000 1.077 548 Y CA -0.783 57.441 58.100 0.206 0.000 1.235 548 Y CB 0.735 39.377 38.460 0.303 0.000 1.303 548 Y HN -0.049 nan 8.280 nan 0.000 0.536 549 V N 1.947 122.024 119.914 0.271 0.000 2.656 549 V HA 0.451 4.501 4.120 -0.116 0.000 0.307 549 V C -1.248 174.935 176.094 0.147 0.000 1.051 549 V CA -0.922 61.507 62.300 0.215 0.000 0.893 549 V CB 2.445 34.341 31.823 0.122 0.000 0.999 549 V HN -0.029 nan 8.190 nan 0.000 0.426 550 L N 4.563 125.886 121.223 0.168 0.000 2.325 550 L HA 0.524 4.794 4.340 -0.116 0.000 0.281 550 L C -0.071 176.873 176.870 0.122 0.000 1.004 550 L CA 0.090 54.990 54.840 0.100 0.000 0.823 550 L CB 1.434 43.520 42.059 0.046 0.000 1.236 550 L HN 0.763 nan 8.230 nan 0.000 0.415 551 N N 5.138 123.874 118.700 0.060 0.000 2.514 551 N HA 0.297 4.968 4.740 -0.116 0.000 0.277 551 N C -1.196 174.189 175.510 -0.208 0.000 1.126 551 N CA -0.422 52.532 53.050 -0.160 0.000 0.978 551 N CB 0.691 39.106 38.487 -0.120 0.000 1.106 551 N HN 0.688 nan 8.380 nan 0.000 0.461 552 L N 5.623 126.642 121.223 -0.340 0.000 2.387 552 L HA 0.342 4.612 4.340 -0.116 0.000 0.259 552 L C -1.739 174.986 176.870 -0.242 0.000 1.050 552 L CA -1.669 52.998 54.840 -0.288 0.000 0.922 552 L CB 1.491 43.352 42.059 -0.330 0.000 1.280 552 L HN 0.459 nan 8.230 nan 0.000 0.449 553 P HA -0.145 nan 4.420 nan 0.000 0.218 553 P C 1.257 178.497 177.300 -0.101 0.000 1.148 553 P CA 1.240 64.261 63.100 -0.130 0.000 0.822 553 P CB 0.135 31.796 31.700 -0.065 0.000 0.784 554 T N -5.253 109.258 114.554 -0.072 0.000 3.129 554 T HA 0.553 4.833 4.350 -0.116 0.000 0.267 554 T C 0.872 175.531 174.700 -0.067 0.000 1.018 554 T CA 0.034 62.101 62.100 -0.055 0.000 0.903 554 T CB -0.440 68.418 68.868 -0.018 0.000 1.067 554 T HN 0.310 nan 8.240 nan 0.000 0.549 555 G N 1.450 110.187 108.800 -0.104 0.000 2.632 555 G HA2 -0.111 3.779 3.960 -0.116 0.000 0.224 555 G HA3 -0.111 3.779 3.960 -0.116 0.000 0.224 555 G C -0.852 174.008 174.900 -0.067 0.000 1.341 555 G CA -0.472 44.565 45.100 -0.105 0.000 0.880 555 G HN 0.608 nan 8.290 nan 0.000 0.566 556 L N 0.908 122.109 121.223 -0.038 0.000 2.334 556 L HA 0.769 5.039 4.340 -0.116 0.000 0.272 556 L C 1.052 177.936 176.870 0.024 0.000 1.020 556 L CA -0.225 54.627 54.840 0.021 0.000 0.812 556 L CB 2.171 44.267 42.059 0.061 0.000 1.264 556 L HN 1.120 nan 8.230 nan 0.000 0.439 557 T N -0.897 113.697 114.554 0.066 0.000 2.916 557 T HA 0.592 4.872 4.350 -0.116 0.000 0.292 557 T C -2.797 171.944 174.700 0.068 0.000 1.064 557 T CA -2.351 59.777 62.100 0.046 0.000 1.011 557 T CB 1.852 70.747 68.868 0.047 0.000 1.152 557 T HN 0.155 nan 8.240 nan 0.000 0.510 558 P HA 0.249 nan 4.420 nan 0.000 0.268 558 P C 0.147 177.491 177.300 0.074 0.000 1.208 558 P CA -0.035 63.112 63.100 0.078 0.000 0.777 558 P CB 0.134 31.872 31.700 0.064 0.000 0.875 559 R N -2.140 118.409 120.500 0.082 0.000 3.951 559 R HA -0.114 4.156 4.340 -0.116 0.000 0.352 559 R C -0.311 176.036 176.300 0.079 0.000 1.178 559 R CA 0.675 56.816 56.100 0.069 0.000 0.949 559 R CB -3.023 27.303 30.300 0.045 0.000 1.452 559 R HN 0.480 nan 8.270 nan 0.000 0.540 560 T N 1.325 115.948 114.554 0.115 0.000 2.889 560 T HA 0.461 4.741 4.350 -0.116 0.000 0.291 560 T C -0.089 174.704 174.700 0.155 0.000 0.995 560 T CA -0.446 61.739 62.100 0.141 0.000 1.092 560 T CB 1.531 70.536 68.868 0.228 0.000 0.954 560 T HN 0.129 nan 8.240 nan 0.000 0.506 561 L N 4.463 125.765 121.223 0.131 0.000 2.305 561 L HA 0.574 4.844 4.340 -0.116 0.000 0.284 561 L C -1.289 175.676 176.870 0.158 0.000 1.013 561 L CA -0.465 54.449 54.840 0.125 0.000 0.819 561 L CB 0.759 42.864 42.059 0.076 0.000 1.227 561 L HN 0.566 nan 8.230 nan 0.000 0.417 562 L N 4.894 126.206 121.223 0.149 0.000 2.296 562 L HA 0.578 4.848 4.340 -0.116 0.000 0.286 562 L C -0.301 176.625 176.870 0.092 0.000 1.023 562 L CA -0.374 54.545 54.840 0.132 0.000 0.812 562 L CB 1.681 43.800 42.059 0.100 0.000 1.223 562 L HN 0.578 nan 8.230 nan 0.000 0.421 563 T N 2.725 117.335 114.554 0.094 0.000 2.786 563 T HA 0.507 4.787 4.350 -0.116 0.000 0.283 563 T C -0.303 174.450 174.700 0.088 0.000 0.992 563 T CA -0.438 61.714 62.100 0.087 0.000 0.954 563 T CB 1.817 70.737 68.868 0.085 0.000 0.934 563 T HN 0.166 nan 8.240 nan 0.000 0.440 564 V N 4.381 124.356 119.914 0.101 0.000 2.407 564 V HA 0.622 4.672 4.120 -0.116 0.000 0.291 564 V C 0.408 176.563 176.094 0.102 0.000 1.018 564 V CA -0.843 61.521 62.300 0.107 0.000 0.842 564 V CB 1.564 33.474 31.823 0.145 0.000 0.996 564 V HN 1.084 nan 8.190 nan 0.000 0.426 565 T N 1.291 115.829 114.554 -0.026 0.000 2.932 565 T HA 0.974 5.254 4.350 -0.116 0.000 0.289 565 T C -0.019 174.381 174.700 -0.499 0.000 1.039 565 T CA -0.366 61.577 62.100 -0.263 0.000 1.024 565 T CB 2.237 71.015 68.868 -0.150 0.000 1.090 565 T HN 1.257 nan 8.240 nan 0.000 0.496 566 G N 0.044 108.244 108.800 -1.000 0.000 2.356 566 G HA2 0.522 4.412 3.960 -0.116 0.000 0.294 566 G HA3 0.522 4.412 3.960 -0.116 0.000 0.294 566 G C -1.457 172.913 174.900 -0.883 0.000 1.423 566 G CA -0.837 43.765 45.100 -0.830 0.000 0.806 566 G HN 0.818 nan 8.290 nan 0.000 0.527 567 T N 2.617 116.953 114.554 -0.363 0.000 2.890 567 T HA 0.620 4.900 4.350 -0.116 0.000 0.295 567 T C -2.798 171.901 174.700 -0.002 0.000 0.993 567 T CA -0.845 61.186 62.100 -0.116 0.000 0.979 567 T CB 2.222 71.049 68.868 -0.069 0.000 0.967 567 T HN 0.349 nan 8.240 nan 0.000 0.441 568 P HA 0.174 nan 4.420 nan 0.000 0.268 568 P C 0.469 177.761 177.300 -0.014 0.000 1.205 568 P CA -0.291 62.828 63.100 0.032 0.000 0.771 568 P CB 0.168 31.872 31.700 0.008 0.000 0.858 569 T N 0.932 115.483 114.554 -0.004 0.000 2.766 569 T HA 0.194 4.474 4.350 -0.116 0.000 0.295 569 T C -1.763 172.912 174.700 -0.043 0.000 1.024 569 T CA -1.517 60.595 62.100 0.020 0.000 1.018 569 T CB -0.329 68.608 68.868 0.115 0.000 1.002 569 T HN 0.178 nan 8.240 nan 0.000 0.532 570 P HA 0.100 nan 4.420 nan 0.000 0.222 570 P C 0.713 177.985 177.300 -0.046 0.000 1.147 570 P CA 0.888 63.969 63.100 -0.033 0.000 0.790 570 P CB 0.008 31.699 31.700 -0.014 0.000 0.780 571 L N -2.194 119.002 121.223 -0.045 0.000 3.066 571 L HA 0.367 4.637 4.340 -0.116 0.000 0.265 571 L C 0.518 177.368 176.870 -0.034 0.000 1.232 571 L CA -0.835 53.984 54.840 -0.034 0.000 1.031 571 L CB -0.152 41.895 42.059 -0.020 0.000 1.379 571 L HN -0.178 nan 8.230 nan 0.000 0.563 572 A N 0.502 123.270 122.820 -0.087 0.000 2.566 572 A HA -0.001 4.249 4.320 -0.116 0.000 0.245 572 A C 1.086 178.768 177.584 0.163 0.000 1.056 572 A CA 0.417 52.450 52.037 -0.006 0.000 0.757 572 A CB 0.245 19.095 19.000 -0.250 0.000 0.979 572 A HN 0.527 nan 8.150 nan 0.000 0.508 573 E N 1.000 121.524 120.200 0.539 0.000 2.127 573 E HA 0.265 4.545 4.350 -0.116 0.000 0.191 573 E C -0.069 176.888 176.600 0.595 0.000 0.964 573 E CA 0.956 57.674 56.400 0.531 0.000 0.832 573 E CB 0.255 30.308 29.700 0.587 0.000 0.790 573 E HN 0.834 nan 8.360 nan 0.000 0.465 574 F N -0.499 119.583 119.950 0.220 0.000 2.773 574 F HA 0.533 4.990 4.527 -0.116 0.000 0.314 574 F C -1.722 174.096 175.800 0.030 0.000 1.160 574 F CA -1.686 56.342 58.000 0.048 0.000 0.920 574 F CB 1.018 39.945 39.000 -0.122 0.000 1.323 574 F HN -0.144 nan 8.300 nan 0.000 0.457 575 F N 0.469 120.204 119.950 -0.358 0.000 2.645 575 F HA 0.884 5.341 4.527 -0.117 0.000 0.310 575 F C -2.101 173.492 175.800 -0.345 0.000 1.102 575 F CA -1.590 56.061 58.000 -0.582 0.000 0.952 575 F CB 1.616 40.354 39.000 -0.437 0.000 1.326 575 F HN 0.551 nan 8.300 nan 0.000 0.456 576 I N 2.347 122.730 120.570 -0.312 0.000 2.608 576 I HA 0.605 4.705 4.170 -0.116 0.000 0.295 576 I C -1.247 174.686 176.117 -0.307 0.000 1.049 576 I CA -1.294 59.727 61.300 -0.466 0.000 1.063 576 I CB 2.349 39.944 38.000 -0.676 0.000 1.248 576 I HN 0.531 nan 8.210 nan 0.000 0.424 577 V N 5.261 125.117 119.914 -0.096 0.000 2.444 577 V HA 0.462 4.513 4.120 -0.116 0.000 0.294 577 V C -0.581 175.535 176.094 0.036 0.000 1.022 577 V CA -0.720 61.600 62.300 0.033 0.000 0.850 577 V CB 1.579 33.491 31.823 0.148 0.000 0.992 577 V HN 0.625 nan 8.190 nan 0.000 0.426 578 N N 3.752 122.519 118.700 0.112 0.000 2.314 578 N HA 0.658 5.328 4.740 -0.116 0.000 0.304 578 N C -1.150 174.449 175.510 0.147 0.000 1.073 578 N CA -0.547 52.606 53.050 0.171 0.000 0.822 578 N CB 2.445 41.111 38.487 0.299 0.000 1.280 578 N HN 0.389 nan 8.380 nan 0.000 0.489 579 L N 1.729 122.995 121.223 0.073 0.000 2.265 579 L HA 0.491 4.761 4.340 -0.116 0.000 0.289 579 L C -0.118 176.835 176.870 0.138 0.000 1.033 579 L CA -0.778 54.106 54.840 0.073 0.000 0.814 579 L CB 1.157 43.179 42.059 -0.061 0.000 1.203 579 L HN 0.348 nan 8.230 nan 0.000 0.423 580 V N 0.093 120.134 119.914 0.212 0.000 2.962 580 V HA 0.480 4.530 4.120 -0.116 0.000 0.313 580 V C 0.497 176.810 176.094 0.365 0.000 1.099 580 V CA -0.657 61.782 62.300 0.233 0.000 0.971 580 V CB 1.689 33.637 31.823 0.209 0.000 1.028 580 V HN 0.540 nan 8.190 nan 0.000 0.430 581 Y N 1.995 122.350 120.300 0.091 0.000 2.163 581 Y HA 0.108 4.589 4.550 -0.116 0.000 0.288 581 Y C 1.054 177.050 175.900 0.160 0.000 1.136 581 Y CA 1.209 59.361 58.100 0.086 0.000 1.147 581 Y CB -0.260 38.219 38.460 0.032 0.000 0.987 581 Y HN 1.028 nan 8.280 nan 0.000 0.509 582 D N -1.622 118.963 120.400 0.308 0.000 2.732 582 D HA 0.387 4.957 4.640 -0.116 0.000 0.229 582 D C -1.544 174.823 176.300 0.112 0.000 1.152 582 D CA -0.725 53.418 54.000 0.239 0.000 0.854 582 D CB 1.663 42.557 40.800 0.158 0.000 1.590 582 D HN -0.117 nan 8.370 nan 0.000 0.468 583 L N 2.218 123.375 121.223 -0.111 0.000 2.268 583 L HA 0.445 4.715 4.340 -0.116 0.000 0.289 583 L C -1.188 175.651 176.870 -0.052 0.000 1.064 583 L CA 0.310 54.983 54.840 -0.278 0.000 0.824 583 L CB -0.175 41.321 42.059 -0.939 0.000 1.202 583 L HN 0.570 nan 8.230 nan 0.000 0.433 584 H N 2.700 121.732 119.070 -0.064 0.000 3.079 584 H HA 0.035 4.521 4.556 -0.116 0.000 0.356 584 H C -0.407 174.930 175.328 0.016 0.000 1.221 584 H CA -0.526 55.515 56.048 -0.011 0.000 1.185 584 H CB 1.288 31.040 29.762 -0.017 0.000 1.882 584 H HN 0.615 nan 8.280 nan 0.000 0.543 585 Y N 2.754 122.956 120.300 -0.163 0.000 2.151 585 Y HA -0.174 4.307 4.550 -0.115 0.000 0.284 585 Y C 0.284 176.105 175.900 -0.132 0.000 1.166 585 Y CA 2.028 60.003 58.100 -0.208 0.000 1.163 585 Y CB 0.369 38.693 38.460 -0.228 0.000 0.974 585 Y HN 0.442 nan 8.280 nan 0.000 0.511 586 D N 0.173 120.534 120.400 -0.064 0.000 2.749 586 D HA 0.130 4.700 4.640 -0.116 0.000 0.338 586 D C -0.803 175.466 176.300 -0.051 0.000 1.236 586 D CA -0.012 53.880 54.000 -0.181 0.000 0.845 586 D CB 0.443 41.155 40.800 -0.147 0.000 1.080 586 D HN 0.065 nan 8.370 nan 0.000 0.497 587 S N 0.770 116.449 115.700 -0.035 0.000 2.558 587 S HA -0.022 4.378 4.470 -0.116 0.000 0.293 587 S C 1.529 176.025 174.600 -0.173 0.000 1.292 587 S CA 0.066 58.232 58.200 -0.057 0.000 1.063 587 S CB 0.549 63.754 63.200 0.008 0.000 0.831 587 S HN 0.133 nan 8.310 nan 0.000 0.499 588 K N 2.937 123.217 120.400 -0.200 0.000 2.262 588 K HA 0.147 4.397 4.320 -0.116 0.000 0.200 588 K C -0.084 176.314 176.600 -0.337 0.000 1.049 588 K CA 0.537 56.670 56.287 -0.256 0.000 0.979 588 K CB -0.127 32.252 32.500 -0.202 0.000 0.773 588 K HN 0.494 nan 8.250 nan 0.000 0.474 589 N N 1.174 119.676 118.700 -0.329 0.000 2.569 589 N HA 0.162 4.832 4.740 -0.116 0.000 0.254 589 N C -1.307 173.956 175.510 -0.411 0.000 1.004 589 N CA -0.164 52.579 53.050 -0.511 0.000 0.904 589 N CB 2.188 40.157 38.487 -0.863 0.000 1.165 589 N HN -0.262 nan 8.380 nan 0.000 0.513 590 V N 2.027 121.720 119.914 -0.369 0.000 2.313 590 V HA 0.295 4.345 4.120 -0.116 0.000 0.278 590 V C 1.292 177.328 176.094 -0.097 0.000 1.017 590 V CA -0.493 61.699 62.300 -0.180 0.000 0.823 590 V CB 0.985 32.701 31.823 -0.179 0.000 1.010 590 V HN 0.668 nan 8.190 nan 0.000 0.443 591 A N 4.960 127.781 122.820 0.003 0.000 1.969 591 A HA 0.144 4.394 4.320 -0.116 0.000 0.218 591 A C 0.607 178.295 177.584 0.174 0.000 1.169 591 A CA 1.380 53.508 52.037 0.152 0.000 0.635 591 A CB 0.024 19.198 19.000 0.290 0.000 0.810 591 A HN 0.660 nan 8.150 nan 0.000 0.445 592 L N -1.486 119.724 121.223 -0.021 0.000 2.505 592 L HA 0.538 4.808 4.340 -0.116 0.000 0.266 592 L C -1.306 175.534 176.870 -0.049 0.000 0.954 592 L CA -0.611 54.087 54.840 -0.236 0.000 0.852 592 L CB 1.895 43.591 42.059 -0.605 0.000 1.282 592 L HN 0.332 nan 8.230 nan 0.000 0.403 593 H N 4.574 123.582 119.070 -0.103 0.000 2.587 593 H HA 0.536 5.022 4.556 -0.117 0.000 0.325 593 H C -1.968 173.329 175.328 -0.052 0.000 1.012 593 H CA -0.445 55.617 56.048 0.023 0.000 1.213 593 H CB 1.090 30.994 29.762 0.238 0.000 1.431 593 H HN 0.526 nan 8.280 nan 0.000 0.492 594 F N 6.162 125.807 119.950 -0.509 0.000 2.375 594 F HA 0.367 4.824 4.527 -0.116 0.000 0.361 594 F C -1.131 174.277 175.800 -0.654 0.000 1.117 594 F CA -0.749 56.958 58.000 -0.488 0.000 1.037 594 F CB 0.681 39.488 39.000 -0.321 0.000 1.192 594 F HN 0.550 nan 8.300 nan 0.000 0.452 595 N N 5.916 123.981 118.700 -1.057 0.000 2.443 595 N HA 0.381 5.051 4.740 -0.116 0.000 0.269 595 N C -1.853 173.109 175.510 -0.913 0.000 0.985 595 N CA -0.192 52.324 53.050 -0.891 0.000 0.921 595 N CB 1.852 39.948 38.487 -0.652 0.000 1.195 595 N HN 0.371 nan 8.380 nan 0.000 0.492 596 V N 2.006 121.326 119.914 -0.990 0.000 2.384 596 V HA 0.685 4.735 4.120 -0.116 0.000 0.287 596 V C 0.748 176.513 176.094 -0.547 0.000 1.020 596 V CA -0.799 60.908 62.300 -0.989 0.000 0.850 596 V CB 1.350 32.132 31.823 -1.734 0.000 0.987 596 V HN 0.682 nan 8.190 nan 0.000 0.436 597 G N 3.392 112.012 108.800 -0.300 0.000 2.452 597 G HA2 0.705 4.595 3.960 -0.116 0.000 0.324 597 G HA3 0.705 4.595 3.960 -0.116 0.000 0.324 597 G C -1.305 173.507 174.900 -0.147 0.000 1.214 597 G CA -0.438 44.611 45.100 -0.085 0.000 0.947 597 G HN 0.389 nan 8.290 nan 0.000 0.478 598 F N 1.002 121.011 119.950 0.099 0.000 2.420 598 F HA 0.401 4.858 4.527 -0.117 0.000 0.342 598 F C 1.588 177.381 175.800 -0.012 0.000 1.113 598 F CA -0.448 57.585 58.000 0.056 0.000 1.059 598 F CB 2.547 41.636 39.000 0.149 0.000 1.128 598 F HN 0.532 nan 8.300 nan 0.000 0.475 599 T N -2.801 111.781 114.554 0.046 0.000 2.971 599 T HA 0.283 4.563 4.350 -0.116 0.000 0.252 599 T C 0.404 175.128 174.700 0.040 0.000 1.022 599 T CA 0.473 62.585 62.100 0.021 0.000 0.980 599 T CB -0.054 68.781 68.868 -0.056 0.000 1.044 599 T HN 0.521 nan 8.240 nan 0.000 0.501 600 S N 0.082 115.822 115.700 0.066 0.000 2.790 600 S HA 0.467 4.867 4.470 -0.116 0.000 0.292 600 S C -0.317 174.388 174.600 0.176 0.000 1.197 600 S CA -0.550 57.704 58.200 0.090 0.000 0.851 600 S CB 0.920 64.147 63.200 0.044 0.000 1.217 600 S HN -0.120 nan 8.310 nan 0.000 0.526 601 D N 1.345 121.830 120.400 0.141 0.000 2.149 601 D HA 0.032 4.602 4.640 -0.116 0.000 0.198 601 D C 0.978 177.471 176.300 0.320 0.000 0.990 601 D CA 1.785 55.890 54.000 0.175 0.000 0.839 601 D CB -0.185 40.684 40.800 0.115 0.000 0.948 601 D HN 0.460 nan 8.370 nan 0.000 0.460 602 S N -0.791 115.071 115.700 0.270 0.000 2.846 602 S HA 0.191 4.592 4.470 -0.116 0.000 0.249 602 S C 0.202 174.934 174.600 0.220 0.000 1.028 602 S CA -0.473 57.930 58.200 0.339 0.000 1.043 602 S CB 1.258 64.595 63.200 0.227 0.000 0.990 602 S HN -0.024 nan 8.310 nan 0.000 0.564 603 K N 0.660 121.020 120.400 -0.068 0.000 2.480 603 K HA 0.849 5.099 4.320 -0.116 0.000 0.258 603 K C 0.192 176.114 176.600 -1.131 0.000 0.990 603 K CA -0.594 55.354 56.287 -0.565 0.000 0.857 603 K CB 2.021 34.372 32.500 -0.248 0.000 1.384 603 K HN 0.245 nan 8.250 nan 0.000 0.446 604 G N 0.033 107.998 108.800 -1.392 0.000 2.512 604 G HA2 0.102 3.993 3.960 -0.116 0.000 0.181 604 G HA3 0.102 3.993 3.960 -0.116 0.000 0.181 604 G C -1.826 172.807 174.900 -0.445 0.000 1.173 604 G CA -0.468 44.090 45.100 -0.903 0.000 0.988 604 G HN 0.616 nan 8.290 nan 0.000 0.485 605 H N -0.225 118.689 119.070 -0.259 0.000 2.771 605 H HA 0.705 5.191 4.556 -0.116 0.000 0.361 605 H C -1.466 173.817 175.328 -0.075 0.000 1.108 605 H CA -0.524 55.462 56.048 -0.103 0.000 1.201 605 H CB 1.833 31.514 29.762 -0.134 0.000 1.681 605 H HN 0.434 nan 8.280 nan 0.000 0.534 606 I N 3.361 123.535 120.570 -0.660 0.000 2.498 606 I HA 0.540 4.641 4.170 -0.116 0.000 0.290 606 I C -0.509 175.126 176.117 -0.805 0.000 1.032 606 I CA -0.682 60.210 61.300 -0.680 0.000 1.073 606 I CB 1.808 39.539 38.000 -0.448 0.000 1.251 606 I HN 0.610 nan 8.210 nan 0.000 0.426 607 A N 5.075 127.519 122.820 -0.626 0.000 2.435 607 A HA 0.808 5.058 4.320 -0.116 0.000 0.304 607 A C -1.220 176.209 177.584 -0.258 0.000 1.064 607 A CA -0.420 51.417 52.037 -0.333 0.000 0.727 607 A CB 1.564 20.494 19.000 -0.117 0.000 1.284 607 A HN 0.749 nan 8.150 nan 0.000 0.415 608 C N 1.488 120.758 119.300 -0.051 0.000 2.529 608 C HA 0.937 5.328 4.460 -0.116 0.000 0.329 608 C C 0.230 175.336 174.990 0.192 0.000 1.194 608 C CA -0.474 58.553 59.018 0.014 0.000 1.779 608 C CB 1.555 29.346 27.740 0.085 0.000 2.322 608 C HN 0.973 nan 8.230 nan 0.000 0.500 609 N N -0.305 118.509 118.700 0.191 0.000 3.179 609 N HA 0.755 5.425 4.740 -0.116 0.000 0.250 609 N C -1.814 173.979 175.510 0.472 0.000 1.507 609 N CA -0.159 53.151 53.050 0.433 0.000 0.883 609 N CB 1.909 40.603 38.487 0.345 0.000 1.435 609 N HN 0.944 nan 8.380 nan 0.000 0.532 610 A N 0.467 123.640 122.820 0.589 0.000 2.572 610 A HA 0.706 4.956 4.320 -0.116 0.000 0.295 610 A C -1.236 176.377 177.584 0.048 0.000 1.072 610 A CA -0.583 51.664 52.037 0.349 0.000 0.691 610 A CB 1.623 20.851 19.000 0.379 0.000 1.291 610 A HN 0.546 nan 8.150 nan 0.000 0.404 611 R N 1.847 122.055 120.500 -0.487 0.000 2.343 611 R HA 0.627 4.897 4.340 -0.116 0.000 0.320 611 R C -1.248 174.761 176.300 -0.484 0.000 0.956 611 R CA -0.348 55.235 56.100 -0.863 0.000 0.836 611 R CB 0.905 30.190 30.300 -1.693 0.000 1.151 611 R HN 0.799 nan 8.270 nan 0.000 0.450 612 M N 4.164 123.565 119.600 -0.332 0.000 2.044 612 M HA 0.158 4.569 4.480 -0.116 0.000 0.333 612 M C -0.030 176.142 176.300 -0.214 0.000 1.004 612 M CA -0.580 54.582 55.300 -0.230 0.000 0.954 612 M CB 1.430 33.961 32.600 -0.114 0.000 1.468 612 M HN 0.671 nan 8.290 nan 0.000 0.414 613 N N 2.686 121.249 118.700 -0.229 0.000 2.714 613 N HA -0.197 4.474 4.740 -0.116 0.000 0.252 613 N C 0.661 176.063 175.510 -0.181 0.000 1.014 613 N CA 1.670 54.614 53.050 -0.177 0.000 0.735 613 N CB -0.733 37.690 38.487 -0.107 0.000 0.924 613 N HN 1.148 nan 8.380 nan 0.000 0.540 614 G N -2.775 105.871 108.800 -0.257 0.000 2.175 614 G HA2 -0.250 3.641 3.960 -0.116 0.000 0.244 614 G HA3 -0.250 3.641 3.960 -0.116 0.000 0.244 614 G C 0.075 174.828 174.900 -0.245 0.000 0.982 614 G CA 0.441 45.391 45.100 -0.249 0.000 0.641 614 G HN 0.660 nan 8.290 nan 0.000 0.527 615 T N 0.568 114.972 114.554 -0.250 0.000 2.815 615 T HA 0.488 4.768 4.350 -0.116 0.000 0.289 615 T C -0.090 174.504 174.700 -0.177 0.000 1.000 615 T CA -0.467 61.543 62.100 -0.149 0.000 0.958 615 T CB 0.926 69.757 68.868 -0.062 0.000 0.944 615 T HN 0.324 nan 8.240 nan 0.000 0.442 616 W N 1.951 123.225 121.300 -0.044 0.000 2.137 616 W HA 0.498 5.087 4.660 -0.117 0.000 0.344 616 W C 1.158 177.677 176.519 0.000 0.000 1.286 616 W CA -0.023 57.303 57.345 -0.032 0.000 1.240 616 W CB 0.528 29.955 29.460 -0.054 0.000 1.141 616 W HN 0.885 nan 8.180 nan 0.000 0.579 617 G N 0.228 109.216 108.800 0.314 0.000 3.019 617 G HA2 0.345 4.235 3.960 -0.116 0.000 0.152 617 G HA3 0.345 4.235 3.960 -0.116 0.000 0.152 617 G C -0.774 174.241 174.900 0.191 0.000 1.320 617 G CA -0.735 44.486 45.100 0.201 0.000 1.013 617 G HN 0.341 nan 8.290 nan 0.000 0.593 618 S N 0.335 116.127 115.700 0.152 0.000 2.531 618 S HA 0.221 4.621 4.470 -0.116 0.000 0.279 618 S C 0.098 174.794 174.600 0.160 0.000 1.305 618 S CA -0.162 58.111 58.200 0.121 0.000 1.058 618 S CB 1.174 64.422 63.200 0.080 0.000 0.899 618 S HN 0.505 nan 8.310 nan 0.000 0.493 619 E N 2.752 123.023 120.200 0.118 0.000 2.313 619 E HA 0.221 4.501 4.350 -0.116 0.000 0.276 619 E C -0.857 175.815 176.600 0.120 0.000 1.031 619 E CA -0.510 55.962 56.400 0.119 0.000 0.857 619 E CB 0.406 30.141 29.700 0.059 0.000 1.040 619 E HN 0.335 nan 8.360 nan 0.000 0.408 620 I N 4.137 124.797 120.570 0.150 0.000 2.362 620 I HA 0.150 4.250 4.170 -0.116 0.000 0.289 620 I C -0.068 176.092 176.117 0.071 0.000 0.994 620 I CA -0.603 60.773 61.300 0.127 0.000 1.158 620 I CB 1.194 39.312 38.000 0.197 0.000 1.315 620 I HN 0.478 nan 8.210 nan 0.000 0.451 621 T N 5.841 120.427 114.554 0.053 0.000 2.761 621 T HA 0.349 4.629 4.350 -0.116 0.000 0.296 621 T C 0.369 175.060 174.700 -0.015 0.000 0.934 621 T CA -0.297 61.812 62.100 0.014 0.000 1.091 621 T CB 1.022 69.934 68.868 0.073 0.000 0.896 621 T HN 0.239 nan 8.240 nan 0.000 0.515 622 V N 4.216 124.076 119.914 -0.089 0.000 2.432 622 V HA 0.166 4.216 4.120 -0.116 0.000 0.275 622 V C 1.461 177.533 176.094 -0.036 0.000 1.043 622 V CA -0.245 62.029 62.300 -0.044 0.000 0.925 622 V CB 1.265 33.060 31.823 -0.046 0.000 0.985 622 V HN 1.117 nan 8.190 nan 0.000 0.466 623 S N 2.358 118.061 115.700 0.004 0.000 2.425 623 S HA 0.021 4.421 4.470 -0.116 0.000 0.225 623 S C 0.511 175.135 174.600 0.040 0.000 1.024 623 S CA 0.009 58.222 58.200 0.021 0.000 0.951 623 S CB -0.023 63.191 63.200 0.022 0.000 0.796 623 S HN 0.723 nan 8.310 nan 0.000 0.498 624 D N 1.016 121.436 120.400 0.033 0.000 2.313 624 D HA 0.392 4.962 4.640 -0.116 0.000 0.247 624 D C -1.374 174.978 176.300 0.086 0.000 1.094 624 D CA -0.106 53.920 54.000 0.044 0.000 0.925 624 D CB 0.784 41.583 40.800 -0.001 0.000 1.188 624 D HN 0.304 nan 8.370 nan 0.000 0.430 625 F N 2.657 122.572 119.950 -0.058 0.000 2.676 625 F HA 0.260 4.717 4.527 -0.117 0.000 0.371 625 F C -1.838 173.913 175.800 -0.081 0.000 1.141 625 F CA -1.616 56.351 58.000 -0.056 0.000 1.133 625 F CB 1.800 40.779 39.000 -0.033 0.000 1.376 625 F HN 0.100 nan 8.300 nan 0.000 0.491 626 P HA 0.153 nan 4.420 nan 0.000 0.261 626 P C -0.584 176.389 177.300 -0.545 0.000 1.352 626 P CA 0.293 63.109 63.100 -0.474 0.000 0.891 626 P CB -0.023 31.335 31.700 -0.569 0.000 1.383 627 F N 0.267 120.018 119.950 -0.332 0.000 2.440 627 F HA 0.598 5.056 4.527 -0.115 0.000 0.328 627 F C 0.784 176.760 175.800 0.293 0.000 1.070 627 F CA -0.582 57.381 58.000 -0.061 0.000 1.011 627 F CB 1.371 40.254 39.000 -0.195 0.000 1.226 627 F HN -0.246 nan 8.300 nan 0.000 0.491 628 Q N 1.362 121.512 119.800 0.583 0.000 2.284 628 Q HA 0.366 4.636 4.340 -0.116 0.000 0.269 628 Q C -1.091 175.119 176.000 0.350 0.000 1.026 628 Q CA -0.950 55.141 55.803 0.480 0.000 0.831 628 Q CB 1.807 30.722 28.738 0.296 0.000 1.322 628 Q HN 0.648 nan 8.270 nan 0.000 0.419 629 R N 0.858 121.475 120.500 0.195 0.000 2.538 629 R HA 0.160 4.430 4.340 -0.116 0.000 0.282 629 R C 0.963 177.295 176.300 0.054 0.000 1.009 629 R CA 1.684 57.774 56.100 -0.018 0.000 1.063 629 R CB 0.162 30.383 30.300 -0.131 0.000 0.945 629 R HN 1.010 nan 8.270 nan 0.000 0.414 630 G N 1.926 110.750 108.800 0.040 0.000 2.205 630 G HA2 -0.339 3.552 3.960 -0.116 0.000 0.261 630 G HA3 -0.339 3.552 3.960 -0.116 0.000 0.261 630 G C 0.120 175.062 174.900 0.070 0.000 0.980 630 G CA 0.246 45.373 45.100 0.046 0.000 0.632 630 G HN 0.521 nan 8.290 nan 0.000 0.533 631 K N 1.469 121.943 120.400 0.123 0.000 2.265 631 K HA 0.512 4.762 4.320 -0.116 0.000 0.267 631 K C -2.562 174.138 176.600 0.166 0.000 0.994 631 K CA -2.236 54.134 56.287 0.138 0.000 0.860 631 K CB 1.685 34.290 32.500 0.174 0.000 1.099 631 K HN -0.011 nan 8.250 nan 0.000 0.448 632 P HA 0.016 nan 4.420 nan 0.000 0.268 632 P C -0.977 176.390 177.300 0.111 0.000 1.205 632 P CA 0.055 63.158 63.100 0.005 0.000 0.771 632 P CB 0.198 31.875 31.700 -0.039 0.000 0.858 633 F N -0.899 119.107 119.950 0.093 0.000 2.579 633 F HA 0.778 5.234 4.527 -0.117 0.000 0.324 633 F C -0.590 175.261 175.800 0.085 0.000 1.058 633 F CA -1.001 57.075 58.000 0.127 0.000 0.944 633 F CB 0.937 40.127 39.000 0.317 0.000 1.245 633 F HN -0.003 nan 8.300 nan 0.000 0.477 634 T N 3.905 118.659 114.554 0.335 0.000 2.864 634 T HA 0.473 4.753 4.350 -0.116 0.000 0.310 634 T C -1.104 173.780 174.700 0.308 0.000 1.040 634 T CA -0.287 61.954 62.100 0.236 0.000 0.977 634 T CB 0.874 69.803 68.868 0.103 0.000 0.976 634 T HN 0.729 nan 8.240 nan 0.000 0.459 635 L N 4.044 125.500 121.223 0.388 0.000 2.275 635 L HA 0.521 4.791 4.340 -0.116 0.000 0.288 635 L C -0.396 176.526 176.870 0.087 0.000 1.046 635 L CA 0.109 55.074 54.840 0.208 0.000 0.805 635 L CB 0.985 43.182 42.059 0.231 0.000 1.193 635 L HN 0.566 nan 8.230 nan 0.000 0.426 636 Q N 5.480 125.290 119.800 0.018 0.000 2.353 636 Q HA 0.624 4.894 4.340 -0.116 0.000 0.268 636 Q C -1.371 174.622 176.000 -0.012 0.000 1.045 636 Q CA -0.487 55.328 55.803 0.020 0.000 0.811 636 Q CB 2.769 31.529 28.738 0.036 0.000 1.305 636 Q HN 0.624 nan 8.270 nan 0.000 0.447 637 I N 3.109 123.690 120.570 0.018 0.000 2.447 637 I HA 0.340 4.440 4.170 -0.116 0.000 0.287 637 I C -1.296 174.908 176.117 0.144 0.000 1.023 637 I CA -0.869 60.458 61.300 0.045 0.000 1.083 637 I CB 1.571 39.549 38.000 -0.035 0.000 1.245 637 I HN 0.344 nan 8.210 nan 0.000 0.434 638 L N 6.996 128.332 121.223 0.189 0.000 2.333 638 L HA 0.545 4.815 4.340 -0.116 0.000 0.280 638 L C 0.227 177.256 176.870 0.264 0.000 1.004 638 L CA 0.011 54.964 54.840 0.188 0.000 0.820 638 L CB 1.811 43.940 42.059 0.116 0.000 1.247 638 L HN 0.670 nan 8.230 nan 0.000 0.416 639 T N 2.439 117.154 114.554 0.267 0.000 2.779 639 T HA 0.556 4.837 4.350 -0.116 0.000 0.296 639 T C 0.400 175.184 174.700 0.141 0.000 0.938 639 T CA -0.493 61.754 62.100 0.245 0.000 1.119 639 T CB 0.562 69.570 68.868 0.233 0.000 0.891 639 T HN 0.756 nan 8.240 nan 0.000 0.526 640 R N 1.534 122.075 120.500 0.069 0.000 3.067 640 R HA 0.389 4.660 4.340 -0.116 0.000 0.222 640 R C 1.949 178.248 176.300 -0.001 0.000 1.551 640 R CA -0.950 55.153 56.100 0.004 0.000 1.034 640 R CB 0.405 30.673 30.300 -0.054 0.000 1.889 640 R HN 0.756 nan 8.270 nan 0.000 0.526 641 E N 0.475 120.649 120.200 -0.042 0.000 2.072 641 E HA -0.141 4.139 4.350 -0.116 0.000 0.191 641 E C 0.773 177.345 176.600 -0.048 0.000 0.985 641 E CA 1.776 58.167 56.400 -0.015 0.000 0.801 641 E CB 0.036 29.723 29.700 -0.022 0.000 0.750 641 E HN 0.508 nan 8.360 nan 0.000 0.452 642 A N 1.020 123.679 122.820 -0.269 0.000 2.630 642 A HA 0.250 4.500 4.320 -0.116 0.000 0.287 642 A C -0.671 176.317 177.584 -0.992 0.000 1.040 642 A CA 0.084 51.861 52.037 -0.433 0.000 0.971 642 A CB 0.281 19.167 19.000 -0.190 0.000 1.241 642 A HN 0.368 nan 8.150 nan 0.000 0.558 643 D N -2.013 117.627 120.400 -1.266 0.000 2.665 643 D HA 0.497 5.067 4.640 -0.116 0.000 0.287 643 D C -1.056 174.794 176.300 -0.750 0.000 1.266 643 D CA -0.638 52.733 54.000 -1.048 0.000 0.830 643 D CB 0.165 40.742 40.800 -0.371 0.000 1.356 643 D HN -0.132 nan 8.370 nan 0.000 0.437 644 F N 0.056 119.995 119.950 -0.018 0.000 2.408 644 F HA 0.429 4.887 4.527 -0.116 0.000 0.344 644 F C 0.704 176.552 175.800 0.080 0.000 1.112 644 F CA -0.637 57.458 58.000 0.158 0.000 1.096 644 F CB 1.752 40.905 39.000 0.254 0.000 1.129 644 F HN 0.210 nan 8.300 nan 0.000 0.486 645 Q N 2.759 122.694 119.800 0.226 0.000 2.278 645 Q HA 0.588 4.858 4.340 -0.116 0.000 0.257 645 Q C -1.662 174.403 176.000 0.108 0.000 0.928 645 Q CA -0.394 55.488 55.803 0.132 0.000 0.932 645 Q CB 1.434 30.217 28.738 0.075 0.000 1.221 645 Q HN 0.509 nan 8.270 nan 0.000 0.434 646 V N 5.999 125.947 119.914 0.056 0.000 2.417 646 V HA 0.501 4.552 4.120 -0.116 0.000 0.291 646 V C -0.727 175.339 176.094 -0.047 0.000 1.024 646 V CA -0.683 61.592 62.300 -0.042 0.000 0.861 646 V CB 1.093 32.840 31.823 -0.126 0.000 0.985 646 V HN 0.712 nan 8.190 nan 0.000 0.436 647 L N 5.374 126.562 121.223 -0.060 0.000 2.341 647 L HA 0.780 5.050 4.340 -0.116 0.000 0.267 647 L C -0.433 176.396 176.870 -0.069 0.000 1.009 647 L CA -0.619 54.192 54.840 -0.048 0.000 0.819 647 L CB 2.142 44.191 42.059 -0.016 0.000 1.323 647 L HN 0.344 nan 8.230 nan 0.000 0.425 648 V N 0.609 120.470 119.914 -0.088 0.000 2.531 648 V HA 0.383 4.434 4.120 -0.116 0.000 0.301 648 V C -0.804 175.250 176.094 -0.066 0.000 1.034 648 V CA -0.683 61.556 62.300 -0.102 0.000 0.865 648 V CB 1.627 33.258 31.823 -0.320 0.000 0.995 648 V HN 0.822 nan 8.190 nan 0.000 0.424 649 D N 3.512 123.916 120.400 0.006 0.000 2.751 649 D HA -0.204 4.366 4.640 -0.116 0.000 0.233 649 D C 0.778 177.078 176.300 -0.001 0.000 1.149 649 D CA 1.264 55.272 54.000 0.014 0.000 0.682 649 D CB -0.836 39.965 40.800 0.001 0.000 1.068 649 D HN 0.968 nan 8.370 nan 0.000 0.429 650 K N -2.451 117.951 120.400 0.003 0.000 3.281 650 K HA -0.313 3.938 4.320 -0.116 0.000 0.295 650 K C 0.385 176.979 176.600 -0.009 0.000 1.233 650 K CA 1.160 57.448 56.287 0.002 0.000 0.866 650 K CB -1.322 31.182 32.500 0.008 0.000 1.265 650 K HN 0.613 nan 8.250 nan 0.000 0.482 651 Q N 0.795 120.581 119.800 -0.024 0.000 2.330 651 Q HA 0.356 4.626 4.340 -0.116 0.000 0.269 651 Q C -2.777 173.203 176.000 -0.033 0.000 1.022 651 Q CA -2.456 53.330 55.803 -0.028 0.000 0.796 651 Q CB 2.046 30.761 28.738 -0.038 0.000 1.271 651 Q HN -0.204 nan 8.270 nan 0.000 0.450 652 P HA -0.042 nan 4.420 nan 0.000 0.268 652 P C -0.611 176.677 177.300 -0.021 0.000 1.204 652 P CA -0.055 63.037 63.100 -0.014 0.000 0.768 652 P CB 0.826 32.525 31.700 -0.001 0.000 0.842 653 L N 2.463 123.675 121.223 -0.018 0.000 2.519 653 L HA 0.428 4.698 4.340 -0.116 0.000 0.194 653 L C 0.412 177.300 176.870 0.030 0.000 1.072 653 L CA 1.580 56.414 54.840 -0.011 0.000 0.845 653 L CB 0.046 42.089 42.059 -0.027 0.000 1.138 653 L HN 0.416 nan 8.230 nan 0.000 0.487 654 T N -0.728 113.856 114.554 0.050 0.000 2.840 654 T HA 0.450 4.730 4.350 -0.116 0.000 0.317 654 T C -1.831 172.934 174.700 0.109 0.000 1.401 654 T CA -0.527 61.627 62.100 0.089 0.000 1.028 654 T CB 1.322 70.273 68.868 0.138 0.000 1.317 654 T HN 0.242 nan 8.240 nan 0.000 0.495 655 Q N 1.757 121.632 119.800 0.124 0.000 2.333 655 Q HA 0.591 4.861 4.340 -0.116 0.000 0.267 655 Q C -1.634 174.496 176.000 0.217 0.000 1.012 655 Q CA -0.649 55.238 55.803 0.140 0.000 0.824 655 Q CB 2.530 31.302 28.738 0.056 0.000 1.290 655 Q HN 0.553 nan 8.270 nan 0.000 0.449 656 F N 2.763 122.783 119.950 0.116 0.000 2.445 656 F HA 0.249 4.706 4.527 -0.116 0.000 0.348 656 F C -0.314 175.546 175.800 0.100 0.000 1.125 656 F CA -0.704 57.393 58.000 0.161 0.000 0.983 656 F CB 1.147 40.317 39.000 0.285 0.000 1.198 656 F HN 0.363 nan 8.300 nan 0.000 0.436 657 Q N 4.509 124.124 119.800 -0.309 0.000 2.330 657 Q HA -0.005 4.265 4.340 -0.116 0.000 0.279 657 Q C -0.837 175.068 176.000 -0.157 0.000 1.024 657 Q CA 0.233 55.861 55.803 -0.291 0.000 0.900 657 Q CB 0.458 29.043 28.738 -0.255 0.000 1.221 657 Q HN 0.492 nan 8.270 nan 0.000 0.396 658 Y N 1.759 122.027 120.300 -0.054 0.000 2.620 658 Y HA -0.054 4.426 4.550 -0.117 0.000 0.330 658 Y C 1.554 177.476 175.900 0.036 0.000 1.186 658 Y CA 0.370 58.488 58.100 0.030 0.000 1.467 658 Y CB 0.250 38.676 38.460 -0.056 0.000 1.262 658 Y HN 0.534 nan 8.280 nan 0.000 0.550 659 R N 1.511 122.195 120.500 0.307 0.000 2.167 659 R HA 0.284 4.554 4.340 -0.116 0.000 0.195 659 R C -0.273 176.120 176.300 0.155 0.000 1.027 659 R CA -0.221 55.987 56.100 0.181 0.000 1.114 659 R CB 0.224 30.636 30.300 0.186 0.000 1.075 659 R HN 0.431 nan 8.270 nan 0.000 0.538 660 L N 2.943 124.273 121.223 0.179 0.000 2.315 660 L HA 0.160 4.430 4.340 -0.116 0.000 0.283 660 L C 0.837 177.784 176.870 0.127 0.000 1.089 660 L CA -0.252 54.665 54.840 0.129 0.000 0.833 660 L CB 0.967 43.075 42.059 0.082 0.000 1.170 660 L HN -0.005 nan 8.230 nan 0.000 0.442 661 K N 1.440 121.900 120.400 0.100 0.000 2.361 661 K HA 0.059 4.309 4.320 -0.116 0.000 0.196 661 K C 0.119 176.711 176.600 -0.013 0.000 1.039 661 K CA 0.432 56.744 56.287 0.043 0.000 1.001 661 K CB 0.327 32.862 32.500 0.058 0.000 0.795 661 K HN 0.455 nan 8.250 nan 0.000 0.495 662 E N 1.960 122.186 120.200 0.043 0.000 2.026 662 E HA 0.111 4.391 4.350 -0.116 0.000 0.253 662 E C 1.109 177.665 176.600 -0.073 0.000 1.056 662 E CA -0.121 56.266 56.400 -0.021 0.000 0.927 662 E CB 0.271 29.957 29.700 -0.025 0.000 1.172 662 E HN 0.102 nan 8.360 nan 0.000 0.445 663 L N 1.272 122.424 121.223 -0.118 0.000 2.187 663 L HA -0.216 4.054 4.340 -0.116 0.000 0.213 663 L C 1.870 178.680 176.870 -0.100 0.000 1.100 663 L CA 1.352 56.120 54.840 -0.120 0.000 0.765 663 L CB -0.327 41.627 42.059 -0.175 0.000 0.904 663 L HN 0.389 nan 8.230 nan 0.000 0.437 664 D N -0.880 119.450 120.400 -0.116 0.000 2.350 664 D HA -0.200 4.370 4.640 -0.116 0.000 0.216 664 D C 1.596 177.778 176.300 -0.197 0.000 0.968 664 D CA 0.649 54.576 54.000 -0.123 0.000 0.894 664 D CB -0.078 40.663 40.800 -0.098 0.000 0.909 664 D HN 0.413 nan 8.370 nan 0.000 0.520 665 Q N 0.307 119.910 119.800 -0.329 0.000 2.424 665 Q HA 0.196 4.466 4.340 -0.116 0.000 0.204 665 Q C 0.906 176.598 176.000 -0.513 0.000 0.933 665 Q CA 0.011 55.445 55.803 -0.615 0.000 0.929 665 Q CB 0.703 28.675 28.738 -1.276 0.000 1.037 665 Q HN 0.473 nan 8.270 nan 0.000 0.511 666 I N 2.383 122.838 120.570 -0.192 0.000 2.311 666 I HA -0.005 4.095 4.170 -0.116 0.000 0.297 666 I C 1.073 177.170 176.117 -0.035 0.000 1.131 666 I CA 0.025 61.353 61.300 0.046 0.000 1.289 666 I CB 0.387 38.468 38.000 0.134 0.000 1.446 666 I HN -0.290 nan 8.210 nan 0.000 0.524 667 K N 5.163 125.548 120.400 -0.026 0.000 2.361 667 K HA 0.201 4.451 4.320 -0.116 0.000 0.194 667 K C -0.542 175.776 176.600 -0.470 0.000 1.032 667 K CA 0.443 56.575 56.287 -0.258 0.000 1.048 667 K CB 0.316 32.643 32.500 -0.290 0.000 0.842 667 K HN 0.408 nan 8.250 nan 0.000 0.526 668 Y N -1.046 119.280 120.300 0.042 0.000 2.544 668 Y HA 0.310 4.791 4.550 -0.115 0.000 0.342 668 Y C -0.393 175.554 175.900 0.077 0.000 1.062 668 Y CA -1.222 56.910 58.100 0.052 0.000 1.023 668 Y CB 1.793 40.298 38.460 0.074 0.000 1.308 668 Y HN -0.434 nan 8.280 nan 0.000 0.457 669 V N 2.089 122.152 119.914 0.249 0.000 2.435 669 V HA 0.337 4.387 4.120 -0.116 0.000 0.290 669 V C -0.749 175.548 176.094 0.338 0.000 1.030 669 V CA -0.623 61.814 62.300 0.228 0.000 0.881 669 V CB 1.310 33.212 31.823 0.133 0.000 0.983 669 V HN 0.833 nan 8.190 nan 0.000 0.445 670 H N 5.358 124.571 119.070 0.239 0.000 2.800 670 H HA 0.566 5.052 4.556 -0.117 0.000 0.322 670 H C -0.879 174.651 175.328 0.336 0.000 0.979 670 H CA -0.734 55.505 56.048 0.319 0.000 1.277 670 H CB 1.511 31.490 29.762 0.361 0.000 1.484 670 H HN 0.685 nan 8.280 nan 0.000 0.512 671 M N 6.935 126.764 119.600 0.381 0.000 2.336 671 M HA 0.404 4.814 4.480 -0.116 0.000 0.342 671 M C -1.739 174.690 176.300 0.215 0.000 1.128 671 M CA -0.686 54.720 55.300 0.176 0.000 1.016 671 M CB 0.731 33.458 32.600 0.212 0.000 1.665 671 M HN 0.544 nan 8.290 nan 0.000 0.445 672 F N 2.096 122.028 119.950 -0.030 0.000 2.711 672 F HA 0.986 5.444 4.527 -0.116 0.000 0.313 672 F C -0.274 175.401 175.800 -0.209 0.000 1.141 672 F CA -0.052 57.844 58.000 -0.174 0.000 0.941 672 F CB 0.739 39.619 39.000 -0.201 0.000 1.349 672 F HN 0.895 nan 8.300 nan 0.000 0.464 673 G N 0.323 108.965 108.800 -0.265 0.000 2.297 673 G HA2 -0.015 3.875 3.960 -0.116 0.000 0.209 673 G HA3 -0.015 3.875 3.960 -0.116 0.000 0.209 673 G C -1.622 172.757 174.900 -0.868 0.000 1.267 673 G CA -0.693 43.850 45.100 -0.929 0.000 1.127 673 G HN 1.162 nan 8.290 nan 0.000 0.498 674 H N 0.604 119.194 119.070 -0.799 0.000 2.588 674 H HA 0.458 4.944 4.556 -0.117 0.000 0.223 674 H C 0.235 175.366 175.328 -0.330 0.000 1.804 674 H CA -0.019 55.602 56.048 -0.712 0.000 1.269 674 H CB 0.115 29.646 29.762 -0.385 0.000 1.670 674 H HN 0.652 nan 8.280 nan 0.000 0.539 675 V N -0.455 119.350 119.914 -0.182 0.000 2.789 675 V HA 0.695 4.745 4.120 -0.116 0.000 0.311 675 V C 0.023 176.202 176.094 0.142 0.000 1.073 675 V CA -1.083 61.195 62.300 -0.036 0.000 0.921 675 V CB 1.551 33.277 31.823 -0.162 0.000 1.009 675 V HN 0.230 nan 8.190 nan 0.000 0.426 676 V N 0.648 120.608 119.914 0.076 0.000 3.155 676 V HA 0.691 4.741 4.120 -0.116 0.000 0.313 676 V C 0.051 176.113 176.094 -0.053 0.000 1.162 676 V CA -1.017 61.319 62.300 0.061 0.000 1.048 676 V CB 1.310 33.181 31.823 0.080 0.000 1.092 676 V HN 1.075 nan 8.190 nan 0.000 0.447 677 Q N 0.427 120.190 119.800 -0.063 0.000 2.423 677 Q HA -0.163 4.107 4.340 -0.116 0.000 0.332 677 Q C 0.323 176.247 176.000 -0.126 0.000 1.355 677 Q CA 0.956 56.705 55.803 -0.090 0.000 0.947 677 Q CB -1.605 27.085 28.738 -0.080 0.000 1.189 677 Q HN 1.225 nan 8.270 nan 0.000 0.418 678 T N -2.807 111.667 114.554 -0.133 0.000 2.934 678 T HA 0.679 4.959 4.350 -0.116 0.000 0.283 678 T C -0.423 174.256 174.700 -0.035 0.000 1.005 678 T CA -0.639 61.378 62.100 -0.138 0.000 1.041 678 T CB 2.162 70.930 68.868 -0.167 0.000 1.042 678 T HN 0.426 nan 8.240 nan 0.000 0.505 679 H N -0.459 118.531 119.070 -0.132 0.000 3.068 679 H HA 0.598 5.084 4.556 -0.116 0.000 0.342 679 H C -2.120 173.188 175.328 -0.033 0.000 1.284 679 H CA -0.767 55.233 56.048 -0.080 0.000 1.181 679 H CB 1.088 30.808 29.762 -0.071 0.000 1.898 679 H HN 0.658 nan 8.280 nan 0.000 0.540 680 L N 3.085 124.068 121.223 -0.400 0.000 2.401 680 L HA 0.523 4.793 4.340 -0.116 0.000 0.266 680 L C -0.808 175.932 176.870 -0.218 0.000 0.991 680 L CA -0.534 54.205 54.840 -0.169 0.000 0.818 680 L CB 2.067 44.083 42.059 -0.072 0.000 1.321 680 L HN 0.771 nan 8.230 nan 0.000 0.413 681 E N 0.518 120.715 120.200 -0.005 0.000 2.433 681 E HA 0.474 4.754 4.350 -0.116 0.000 0.278 681 E C -1.570 175.118 176.600 0.147 0.000 0.976 681 E CA -0.905 55.536 56.400 0.068 0.000 0.793 681 E CB 2.758 32.538 29.700 0.132 0.000 1.311 681 E HN 0.651 nan 8.360 nan 0.000 0.460 682 H N 0.485 119.572 119.070 0.028 0.000 2.667 682 H HA 0.307 4.794 4.556 -0.116 0.000 0.353 682 H C -1.527 173.821 175.328 0.033 0.000 1.072 682 H CA -0.633 55.433 56.048 0.030 0.000 1.214 682 H CB 2.160 31.934 29.762 0.020 0.000 1.600 682 H HN 0.565 nan 8.280 nan 0.000 0.527 683 Q N 5.034 124.742 119.800 -0.154 0.000 2.274 683 Q HA 0.352 4.623 4.340 -0.116 0.000 0.268 683 Q C -1.372 174.508 176.000 -0.199 0.000 1.015 683 Q CA -0.918 54.779 55.803 -0.178 0.000 0.775 683 Q CB 2.329 31.043 28.738 -0.040 0.000 1.256 683 Q HN 0.559 nan 8.270 nan 0.000 0.442 684 V N 1.354 121.133 119.914 -0.225 0.000 2.716 684 V HA 0.673 4.723 4.120 -0.116 0.000 0.304 684 V C -1.941 174.117 176.094 -0.059 0.000 1.053 684 V CA -1.512 60.715 62.300 -0.120 0.000 0.984 684 V CB 0.146 31.897 31.823 -0.120 0.000 1.021 684 V HN 0.742 nan 8.190 nan 0.000 0.467 685 P HA 0.000 nan 4.420 nan 0.000 0.216 685 P CA 0.000 63.093 63.100 -0.012 0.000 0.800 685 P CB 0.000 31.699 31.700 -0.002 0.000 0.726