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 1h4u_1_A DATA FIRST_RESID 367 DATA SEQUENCE cSVHAECXXX XXXXXcRcVA NYTGNGRQcV AEGSPQRVNG KVKGRIFVGS DATA SEQUENCE SQVPVVFENT DLHSYVVMNH GRSYTAISTI PETVGYSLLP LAPIGGIIGW DATA SEQUENCE MFAVEQDGFK NGFSITGGEF TRQAEVTFLG HPGKLVLKQQ FSGIDEHGHL DATA SEQUENCE TISTELEGRV PQIPYGASVH IEPYTELYHY SSSVITSSST REYTVMEPXX DATA SEQUENCE XXXXPSHTHI YQWRQTITFQ ECXXXXXXPA LPSTQQLSVD SVFVLYNKEE DATA SEQUENCE RILRYALSNS IGPVR 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 367 c HA 0.000 nan 4.570 nan 0.000 0.325 367 c C 0.000 174.086 174.090 -0.006 0.000 1.270 367 c CA 0.000 56.328 56.329 -0.001 0.000 1.963 367 c CB 0.000 42.504 42.510 -0.010 0.000 2.134 368 S N 0.544 116.247 115.700 0.005 0.000 2.572 368 S HA 0.274 4.744 4.470 0.001 0.000 0.279 368 S C 1.159 175.719 174.600 -0.067 0.000 1.341 368 S CA 0.180 58.384 58.200 0.006 0.000 1.043 368 S CB 0.804 64.048 63.200 0.072 0.000 0.887 368 S HN 1.629 nan 8.310 nan 0.000 0.516 369 V N 2.575 122.396 119.914 -0.155 0.000 3.541 369 V HA 0.171 4.291 4.120 0.001 0.000 0.272 369 V C 0.620 176.388 176.094 -0.543 0.000 1.215 369 V CA 1.016 63.124 62.300 -0.320 0.000 1.176 369 V CB -1.201 30.395 31.823 -0.379 0.000 0.854 369 V HN 0.886 nan 8.190 nan 0.000 0.496 370 H N 0.369 119.357 119.070 -0.136 0.000 2.750 370 H HA 0.769 5.325 4.556 0.001 0.000 0.252 370 H C 0.393 175.592 175.328 -0.215 0.000 1.176 370 H CA 0.549 56.413 56.048 -0.307 0.000 0.987 370 H CB 1.018 30.457 29.762 -0.539 0.000 1.810 370 H HN 0.629 nan 8.280 nan 0.000 0.630 371 A N 0.694 123.487 122.820 -0.045 0.000 2.515 371 A HA 0.571 4.892 4.320 0.001 0.000 0.296 371 A C -0.474 177.091 177.584 -0.032 0.000 1.094 371 A CA -0.733 51.292 52.037 -0.021 0.000 0.718 371 A CB 2.258 21.262 19.000 0.005 0.000 1.307 371 A HN 0.177 nan 8.150 nan 0.000 0.408 372 E N -0.122 120.066 120.200 -0.021 0.000 2.214 372 E HA 0.481 4.832 4.350 0.001 0.000 0.274 372 E C -0.689 175.902 176.600 -0.015 0.000 0.977 372 E CA -0.542 55.846 56.400 -0.020 0.000 0.827 372 E CB 2.031 31.722 29.700 -0.016 0.000 1.130 372 E HN 0.687 nan 8.360 nan 0.000 0.394 383 R N 0.049 120.546 120.500 -0.005 0.000 2.808 383 R HA 0.497 4.837 4.340 0.001 0.000 0.254 383 R C -1.441 174.866 176.300 0.012 0.000 1.145 383 R CA -0.285 55.813 56.100 -0.002 0.000 1.066 383 R CB 0.518 30.814 30.300 -0.007 0.000 1.268 383 R HN 1.014 nan 8.270 nan 0.000 0.447 384 c N 3.319 121.938 118.600 0.033 0.000 2.642 384 c HA 0.217 4.787 4.570 0.001 0.000 0.420 384 c C 1.334 175.460 174.090 0.059 0.000 1.349 384 c CA -0.588 55.782 56.329 0.069 0.000 1.821 384 c CB 0.214 42.810 42.510 0.143 0.000 2.637 384 c HN 0.542 nan 8.230 nan 0.000 0.605 385 V N 4.121 124.056 119.914 0.035 0.000 3.214 385 V HA 0.595 4.715 4.120 0.001 0.000 0.306 385 V C 1.001 177.157 176.094 0.105 0.000 1.078 385 V CA -0.026 62.296 62.300 0.036 0.000 1.077 385 V CB 1.182 33.000 31.823 -0.009 0.000 1.121 385 V HN 1.220 nan 8.190 nan 0.000 0.468 386 A N 3.606 126.478 122.820 0.086 0.000 2.639 386 A HA 0.074 4.395 4.320 0.001 0.000 0.229 386 A C 0.952 178.651 177.584 0.192 0.000 1.062 386 A CA 1.084 53.182 52.037 0.102 0.000 0.761 386 A CB -0.862 18.176 19.000 0.064 0.000 0.988 386 A HN 1.642 nan 8.150 nan 0.000 0.510 387 N N -2.614 116.165 118.700 0.132 0.000 2.936 387 N HA -0.186 4.554 4.740 0.001 0.000 0.236 387 N C -0.771 174.735 175.510 -0.008 0.000 0.930 387 N CA 2.337 55.437 53.050 0.083 0.000 0.966 387 N CB -1.499 37.073 38.487 0.141 0.000 1.090 387 N HN 0.653 nan 8.380 nan 0.000 0.592 388 Y N -1.123 119.170 120.300 -0.012 0.000 2.570 388 Y HA 0.746 5.296 4.550 0.001 0.000 0.345 388 Y C 0.552 176.471 175.900 0.032 0.000 1.014 388 Y CA -0.646 57.453 58.100 -0.002 0.000 1.063 388 Y CB 2.270 40.730 38.460 0.000 0.000 1.272 388 Y HN -0.102 nan 8.280 nan 0.000 0.477 389 T N -0.098 114.580 114.554 0.207 0.000 2.864 389 T HA 0.778 5.129 4.350 0.001 0.000 0.299 389 T C -0.397 174.485 174.700 0.303 0.000 1.166 389 T CA 0.275 62.487 62.100 0.187 0.000 1.007 389 T CB 1.437 70.386 68.868 0.135 0.000 1.219 389 T HN 1.313 nan 8.240 nan 0.000 0.506 390 G N 2.872 111.773 108.800 0.169 0.000 2.270 390 G HA2 0.136 4.096 3.960 0.001 0.000 0.268 390 G HA3 0.136 4.096 3.960 0.001 0.000 0.268 390 G C -0.804 173.985 174.900 -0.185 0.000 1.312 390 G CA 0.150 45.217 45.100 -0.055 0.000 1.050 390 G HN 1.078 nan 8.290 nan 0.000 0.474 391 N N -0.197 118.332 118.700 -0.285 0.000 2.849 391 N HA 0.596 5.337 4.740 0.001 0.000 0.307 391 N C 1.682 177.144 175.510 -0.080 0.000 1.370 391 N CA 1.052 53.992 53.050 -0.182 0.000 0.790 391 N CB -0.256 38.103 38.487 -0.213 0.000 1.117 391 N HN 1.331 nan 8.380 nan 0.000 0.495 392 G N -0.722 108.045 108.800 -0.054 0.000 2.437 392 G HA2 -0.044 3.917 3.960 0.001 0.000 0.212 392 G HA3 -0.044 3.917 3.960 0.001 0.000 0.212 392 G C 1.476 176.377 174.900 0.001 0.000 1.174 392 G CA -0.014 45.076 45.100 -0.016 0.000 0.811 392 G HN 0.466 nan 8.290 nan 0.000 0.537 393 R N -0.308 120.191 120.500 -0.001 0.000 2.148 393 R HA 0.109 4.449 4.340 0.001 0.000 0.223 393 R C 0.159 176.489 176.300 0.051 0.000 1.088 393 R CA 0.701 56.815 56.100 0.023 0.000 0.985 393 R CB 0.015 30.333 30.300 0.029 0.000 0.880 393 R HN 0.270 nan 8.270 nan 0.000 0.451 394 Q N 0.033 119.856 119.800 0.038 0.000 2.337 394 Q HA 0.375 4.716 4.340 0.001 0.000 0.270 394 Q C -1.146 174.975 176.000 0.201 0.000 1.043 394 Q CA -0.430 55.455 55.803 0.138 0.000 0.794 394 Q CB 2.597 31.429 28.738 0.155 0.000 1.281 394 Q HN 0.066 nan 8.270 nan 0.000 0.446 395 c N 1.173 119.980 118.600 0.345 0.000 2.797 395 c HA 0.851 5.421 4.570 0.001 0.000 0.306 395 c C -0.160 174.204 174.090 0.456 0.000 1.207 395 c CA -0.624 55.958 56.329 0.420 0.000 1.507 395 c CB 2.180 44.896 42.510 0.345 0.000 2.028 395 c HN 0.643 nan 8.230 nan 0.000 0.475 396 V N 1.670 121.818 119.914 0.390 0.000 2.925 396 V HA 0.780 4.901 4.120 0.001 0.000 0.311 396 V C 0.364 176.350 176.094 -0.180 0.000 1.104 396 V CA -0.452 61.917 62.300 0.114 0.000 0.954 396 V CB 1.995 33.792 31.823 -0.043 0.000 1.022 396 V HN 1.172 nan 8.190 nan 0.000 0.427 397 A N 2.558 125.055 122.820 -0.539 0.000 2.466 397 A HA 0.340 4.661 4.320 0.001 0.000 0.238 397 A C 0.265 177.579 177.584 -0.450 0.000 1.074 397 A CA -0.054 51.432 52.037 -0.920 0.000 0.774 397 A CB -0.029 18.546 19.000 -0.708 0.000 1.015 397 A HN 0.848 nan 8.150 nan 0.000 0.498 398 E N 0.220 120.191 120.200 -0.382 0.000 2.316 398 E HA 0.394 4.745 4.350 0.001 0.000 0.275 398 E C 1.143 177.633 176.600 -0.184 0.000 1.029 398 E CA 0.704 56.981 56.400 -0.204 0.000 0.871 398 E CB 0.584 30.201 29.700 -0.140 0.000 1.022 398 E HN 1.194 nan 8.360 nan 0.000 0.418 399 G N 3.014 111.721 108.800 -0.156 0.000 2.363 399 G HA2 -0.371 3.590 3.960 0.001 0.000 0.238 399 G HA3 -0.371 3.590 3.960 0.001 0.000 0.238 399 G C 0.506 175.304 174.900 -0.170 0.000 1.062 399 G CA 0.264 45.276 45.100 -0.147 0.000 0.629 399 G HN 0.736 nan 8.290 nan 0.000 0.514 400 S N 2.043 117.627 115.700 -0.193 0.000 2.560 400 S HA 0.526 4.996 4.470 0.001 0.000 0.284 400 S C -1.797 172.653 174.600 -0.251 0.000 1.327 400 S CA -0.329 57.756 58.200 -0.191 0.000 1.055 400 S CB 1.367 64.455 63.200 -0.187 0.000 0.868 400 S HN 0.356 nan 8.310 nan 0.000 0.506 401 P HA 0.296 nan 4.420 nan 0.000 0.272 401 P C -0.475 176.587 177.300 -0.396 0.000 1.230 401 P CA -0.299 62.571 63.100 -0.384 0.000 0.788 401 P CB 0.414 31.898 31.700 -0.360 0.000 0.949 402 Q N 1.197 120.672 119.800 -0.542 0.000 2.495 402 Q HA 0.525 4.865 4.340 0.001 0.000 0.287 402 Q C -0.537 175.286 176.000 -0.294 0.000 1.078 402 Q CA -0.647 54.908 55.803 -0.413 0.000 0.793 402 Q CB 2.746 31.084 28.738 -0.668 0.000 1.459 402 Q HN 0.383 nan 8.270 nan 0.000 0.422 403 R N -0.017 120.435 120.500 -0.079 0.000 2.621 403 R HA 0.699 5.040 4.340 0.001 0.000 0.292 403 R C -0.974 175.367 176.300 0.068 0.000 0.969 403 R CA -0.679 55.419 56.100 -0.004 0.000 0.887 403 R CB 1.945 32.184 30.300 -0.103 0.000 1.180 403 R HN 0.245 nan 8.270 nan 0.000 0.450 404 V N 3.522 123.504 119.914 0.112 0.000 2.380 404 V HA 0.370 4.491 4.120 0.001 0.000 0.286 404 V C -0.657 175.516 176.094 0.130 0.000 1.015 404 V CA -1.032 61.370 62.300 0.170 0.000 0.834 404 V CB 1.142 33.117 31.823 0.252 0.000 1.009 404 V HN 0.720 nan 8.190 nan 0.000 0.428 405 N N 2.732 121.498 118.700 0.110 0.000 2.402 405 N HA 0.917 5.657 4.740 0.001 0.000 0.294 405 N C 0.184 175.699 175.510 0.008 0.000 1.203 405 N CA -0.082 53.006 53.050 0.064 0.000 0.838 405 N CB 2.808 41.377 38.487 0.135 0.000 1.306 405 N HN 0.864 nan 8.380 nan 0.000 0.510 406 G N -0.245 108.517 108.800 -0.063 0.000 2.335 406 G HA2 0.216 4.177 3.960 0.001 0.000 0.291 406 G HA3 0.216 4.177 3.960 0.001 0.000 0.291 406 G C -1.766 173.085 174.900 -0.081 0.000 1.261 406 G CA -0.520 44.544 45.100 -0.060 0.000 0.871 406 G HN 0.260 nan 8.290 nan 0.000 0.491 407 K N -0.409 119.962 120.400 -0.050 0.000 2.208 407 K HA 0.778 5.099 4.320 0.001 0.000 0.247 407 K C -0.931 175.674 176.600 0.009 0.000 0.953 407 K CA -0.721 55.552 56.287 -0.022 0.000 0.837 407 K CB 2.267 34.765 32.500 -0.002 0.000 1.131 407 K HN 0.464 nan 8.250 nan 0.000 0.431 408 V N 1.593 121.545 119.914 0.064 0.000 2.483 408 V HA 0.353 4.474 4.120 0.001 0.000 0.297 408 V C -0.318 175.910 176.094 0.223 0.000 1.027 408 V CA -0.958 61.430 62.300 0.146 0.000 0.855 408 V CB 1.841 33.786 31.823 0.204 0.000 0.995 408 V HN 0.624 nan 8.190 nan 0.000 0.424 409 K N 2.962 123.423 120.400 0.101 0.000 2.244 409 K HA 0.785 5.105 4.320 0.001 0.000 0.260 409 K C -0.098 176.299 176.600 -0.339 0.000 0.951 409 K CA -0.317 55.931 56.287 -0.066 0.000 0.826 409 K CB 1.862 34.320 32.500 -0.069 0.000 1.108 409 K HN 0.915 nan 8.250 nan 0.000 0.433 410 G N 2.373 110.506 108.800 -1.112 0.000 2.519 410 G HA2 0.477 4.438 3.960 0.001 0.000 0.307 410 G HA3 0.477 4.438 3.960 0.001 0.000 0.307 410 G C -1.281 173.111 174.900 -0.847 0.000 1.266 410 G CA -0.522 43.753 45.100 -1.376 0.000 0.970 410 G HN 0.435 nan 8.290 nan 0.000 0.481 411 R N 1.507 121.763 120.500 -0.407 0.000 2.855 411 R HA 0.292 4.633 4.340 0.001 0.000 0.261 411 R C -1.595 174.676 176.300 -0.048 0.000 1.826 411 R CA -0.575 55.402 56.100 -0.206 0.000 1.435 411 R CB 0.403 30.650 30.300 -0.089 0.000 1.383 411 R HN 0.414 nan 8.270 nan 0.000 0.583 412 I N 3.611 124.139 120.570 -0.071 0.000 2.378 412 I HA 0.429 4.600 4.170 0.001 0.000 0.291 412 I C -0.368 175.751 176.117 0.002 0.000 0.992 412 I CA -0.499 60.842 61.300 0.067 0.000 1.154 412 I CB 1.108 39.167 38.000 0.098 0.000 1.315 412 I HN 0.162 nan 8.210 nan 0.000 0.448 413 F N 5.590 125.531 119.950 -0.015 0.000 2.404 413 F HA 0.505 5.033 4.527 0.001 0.000 0.354 413 F C 0.205 175.986 175.800 -0.031 0.000 1.122 413 F CA -0.839 57.151 58.000 -0.016 0.000 1.080 413 F CB 1.155 40.145 39.000 -0.017 0.000 1.131 413 F HN 0.029 nan 8.300 nan 0.000 0.471 414 V N 3.693 123.669 119.914 0.103 0.000 2.481 414 V HA 0.695 4.815 4.120 0.001 0.000 0.286 414 V C 0.792 176.906 176.094 0.032 0.000 1.042 414 V CA -0.016 62.304 62.300 0.034 0.000 0.928 414 V CB 0.705 32.536 31.823 0.013 0.000 0.986 414 V HN 1.066 nan 8.190 nan 0.000 0.462 415 G N 4.798 113.584 108.800 -0.022 0.000 2.611 415 G HA2 -0.326 3.634 3.960 0.001 0.000 0.301 415 G HA3 -0.326 3.634 3.960 0.001 0.000 0.301 415 G C 0.980 175.895 174.900 0.024 0.000 1.233 415 G CA 0.772 45.861 45.100 -0.017 0.000 0.993 415 G HN 1.522 nan 8.290 nan 0.000 0.553 416 S N -0.463 115.259 115.700 0.038 0.000 2.556 416 S HA 0.512 4.983 4.470 0.001 0.000 0.216 416 S C 1.254 175.896 174.600 0.071 0.000 0.970 416 S CA 1.240 59.469 58.200 0.048 0.000 0.912 416 S CB 0.197 63.420 63.200 0.038 0.000 0.790 416 S HN 1.901 nan 8.310 nan 0.000 0.504 417 S N 1.185 116.935 115.700 0.083 0.000 2.558 417 S HA 0.047 4.518 4.470 0.001 0.000 0.287 417 S C 0.833 175.546 174.600 0.190 0.000 1.321 417 S CA -0.082 58.179 58.200 0.101 0.000 1.048 417 S CB 0.399 63.644 63.200 0.074 0.000 0.844 417 S HN 0.454 nan 8.310 nan 0.000 0.512 418 Q N 2.066 121.967 119.800 0.168 0.000 2.217 418 Q HA 0.247 4.588 4.340 0.001 0.000 0.217 418 Q C -0.516 175.603 176.000 0.198 0.000 0.844 418 Q CA 0.136 56.094 55.803 0.257 0.000 0.957 418 Q CB 0.733 29.560 28.738 0.148 0.000 1.127 418 Q HN 0.497 nan 8.270 nan 0.000 0.503 419 V N 5.067 125.003 119.914 0.037 0.000 2.304 419 V HA 0.232 4.352 4.120 0.001 0.000 0.269 419 V C -2.099 173.802 176.094 -0.323 0.000 1.036 419 V CA -1.477 60.759 62.300 -0.107 0.000 0.840 419 V CB 1.059 32.850 31.823 -0.052 0.000 1.036 419 V HN 0.053 nan 8.190 nan 0.000 0.466 420 P HA 0.187 nan 4.420 nan 0.000 0.276 420 P C -0.357 176.687 177.300 -0.427 0.000 1.235 420 P CA -0.064 62.445 63.100 -0.985 0.000 0.772 420 P CB 1.559 32.224 31.700 -1.726 0.000 0.871 421 V N 5.014 124.770 119.914 -0.263 0.000 2.439 421 V HA 0.046 4.167 4.120 0.001 0.000 0.271 421 V C 0.733 176.774 176.094 -0.087 0.000 1.040 421 V CA 0.009 62.254 62.300 -0.091 0.000 1.002 421 V CB 0.935 32.767 31.823 0.015 0.000 1.000 421 V HN 0.303 nan 8.190 nan 0.000 0.477 422 V N 7.310 127.182 119.914 -0.070 0.000 2.459 422 V HA 0.657 4.778 4.120 0.001 0.000 0.295 422 V C -0.385 175.718 176.094 0.015 0.000 1.029 422 V CA -0.492 61.735 62.300 -0.122 0.000 0.874 422 V CB 1.294 33.046 31.823 -0.117 0.000 0.985 422 V HN 0.788 nan 8.190 nan 0.000 0.438 423 F N 3.131 123.064 119.950 -0.029 0.000 2.601 423 F HA 0.987 5.515 4.527 0.001 0.000 0.309 423 F C -0.658 175.135 175.800 -0.011 0.000 1.089 423 F CA -0.911 57.077 58.000 -0.019 0.000 0.940 423 F CB 1.946 40.935 39.000 -0.018 0.000 1.273 423 F HN 0.523 nan 8.300 nan 0.000 0.450 424 E N 1.408 121.747 120.200 0.232 0.000 2.430 424 E HA 0.304 4.654 4.350 0.001 0.000 0.279 424 E C -0.807 175.875 176.600 0.135 0.000 1.003 424 E CA -1.009 55.472 56.400 0.135 0.000 0.801 424 E CB 1.362 31.080 29.700 0.029 0.000 1.313 424 E HN 0.816 nan 8.360 nan 0.000 0.459 425 N N -0.672 118.085 118.700 0.095 0.000 2.753 425 N HA -0.151 4.589 4.740 0.001 0.000 0.251 425 N C -1.111 174.435 175.510 0.060 0.000 1.097 425 N CA 1.498 54.585 53.050 0.062 0.000 0.786 425 N CB -1.163 37.353 38.487 0.047 0.000 1.137 425 N HN 0.606 nan 8.380 nan 0.000 0.566 426 T N 1.037 115.650 114.554 0.098 0.000 2.918 426 T HA 0.110 4.460 4.350 0.001 0.000 0.302 426 T C -0.184 174.509 174.700 -0.012 0.000 1.045 426 T CA -0.053 62.072 62.100 0.041 0.000 1.114 426 T CB 0.655 69.543 68.868 0.034 0.000 0.965 426 T HN 0.082 nan 8.240 nan 0.000 0.540 427 D N 2.337 122.697 120.400 -0.067 0.000 2.225 427 D HA 0.297 4.937 4.640 0.001 0.000 0.248 427 D C -0.474 175.684 176.300 -0.237 0.000 1.096 427 D CA -0.280 53.615 54.000 -0.175 0.000 0.863 427 D CB 1.764 42.452 40.800 -0.188 0.000 1.156 427 D HN 0.296 nan 8.370 nan 0.000 0.450 428 L N 4.026 125.072 121.223 -0.296 0.000 2.325 428 L HA 0.276 4.617 4.340 0.001 0.000 0.281 428 L C -1.150 175.539 176.870 -0.302 0.000 1.004 428 L CA -0.603 54.121 54.840 -0.193 0.000 0.823 428 L CB 0.967 42.993 42.059 -0.055 0.000 1.236 428 L HN 0.367 nan 8.230 nan 0.000 0.415 429 H N 3.090 122.184 119.070 0.040 0.000 2.547 429 H HA 0.407 4.963 4.556 0.001 0.000 0.342 429 H C -1.078 174.300 175.328 0.084 0.000 1.048 429 H CA -0.523 55.547 56.048 0.036 0.000 1.204 429 H CB 2.303 32.067 29.762 0.002 0.000 1.493 429 H HN 0.478 nan 8.280 nan 0.000 0.511 430 S N 2.931 118.765 115.700 0.222 0.000 2.532 430 S HA 0.364 4.834 4.470 0.001 0.000 0.299 430 S C -1.529 173.216 174.600 0.242 0.000 1.105 430 S CA -0.550 57.788 58.200 0.229 0.000 1.018 430 S CB 0.797 64.123 63.200 0.210 0.000 1.021 430 S HN 0.495 nan 8.310 nan 0.000 0.483 431 Y N 4.656 125.036 120.300 0.134 0.000 2.328 431 Y HA 0.599 5.150 4.550 0.001 0.000 0.336 431 Y C -0.571 175.425 175.900 0.161 0.000 0.960 431 Y CA -0.813 57.340 58.100 0.090 0.000 1.134 431 Y CB 1.369 39.854 38.460 0.042 0.000 1.166 431 Y HN 0.486 nan 8.280 nan 0.000 0.464 432 V N 5.875 125.535 119.914 -0.424 0.000 2.540 432 V HA 0.791 4.911 4.120 0.001 0.000 0.302 432 V C -1.618 174.184 176.094 -0.487 0.000 1.035 432 V CA -0.666 61.445 62.300 -0.314 0.000 0.873 432 V CB 1.335 32.972 31.823 -0.309 0.000 0.992 432 V HN 0.525 nan 8.190 nan 0.000 0.428 433 V N 7.837 127.625 119.914 -0.210 0.000 2.394 433 V HA 0.324 4.444 4.120 0.001 0.000 0.282 433 V C 1.160 177.178 176.094 -0.127 0.000 1.031 433 V CA -0.595 61.615 62.300 -0.150 0.000 0.881 433 V CB 1.602 33.465 31.823 0.066 0.000 0.982 433 V HN 0.979 nan 8.190 nan 0.000 0.451 434 M N 2.342 121.844 119.600 -0.163 0.000 2.296 434 M HA -0.072 4.408 4.480 0.001 0.000 0.265 434 M C 1.983 178.218 176.300 -0.109 0.000 1.064 434 M CA 0.985 56.205 55.300 -0.134 0.000 1.109 434 M CB -1.382 31.126 32.600 -0.153 0.000 1.396 434 M HN 0.841 nan 8.290 nan 0.000 0.430 435 N N 1.200 119.825 118.700 -0.125 0.000 2.053 435 N HA -0.241 4.499 4.740 0.001 0.000 0.200 435 N C 0.956 176.285 175.510 -0.302 0.000 1.041 435 N CA 1.714 54.628 53.050 -0.226 0.000 0.882 435 N CB -0.275 38.078 38.487 -0.225 0.000 1.080 435 N HN 0.454 nan 8.380 nan 0.000 0.481 436 H N -0.773 118.284 119.070 -0.022 0.000 2.488 436 H HA 0.255 4.812 4.556 0.001 0.000 0.294 436 H C 0.630 175.931 175.328 -0.044 0.000 1.088 436 H CA 0.472 56.502 56.048 -0.031 0.000 1.086 436 H CB -0.250 29.498 29.762 -0.023 0.000 1.569 436 H HN 0.532 nan 8.280 nan 0.000 0.548 437 G N 2.088 110.906 108.800 0.029 0.000 2.305 437 G HA2 -0.338 3.623 3.960 0.001 0.000 0.287 437 G HA3 -0.338 3.623 3.960 0.001 0.000 0.287 437 G C 0.334 175.238 174.900 0.006 0.000 1.036 437 G CA 0.263 45.372 45.100 0.015 0.000 0.887 437 G HN 0.434 nan 8.290 nan 0.000 0.505 438 R N 0.439 120.938 120.500 -0.002 0.000 2.221 438 R HA 0.522 4.862 4.340 0.001 0.000 0.327 438 R C 0.439 176.664 176.300 -0.124 0.000 1.033 438 R CA 0.302 56.353 56.100 -0.082 0.000 0.887 438 R CB 0.547 30.806 30.300 -0.067 0.000 1.057 438 R HN 0.398 nan 8.270 nan 0.000 0.455 439 S N 3.468 119.073 115.700 -0.158 0.000 2.482 439 S HA 0.448 4.919 4.470 0.001 0.000 0.303 439 S C -1.176 173.342 174.600 -0.138 0.000 1.091 439 S CA -0.801 57.368 58.200 -0.052 0.000 1.057 439 S CB 1.154 64.397 63.200 0.071 0.000 1.031 439 S HN 0.482 nan 8.310 nan 0.000 0.485 440 Y N 0.638 121.032 120.300 0.157 0.000 2.328 440 Y HA 0.531 5.082 4.550 0.001 0.000 0.336 440 Y C 0.390 176.397 175.900 0.178 0.000 0.960 440 Y CA -0.675 57.531 58.100 0.177 0.000 1.134 440 Y CB 2.106 40.673 38.460 0.178 0.000 1.166 440 Y HN 0.649 nan 8.280 nan 0.000 0.464 441 T N 3.045 117.784 114.554 0.309 0.000 2.807 441 T HA 0.779 5.129 4.350 0.001 0.000 0.279 441 T C -0.637 174.167 174.700 0.173 0.000 0.993 441 T CA -0.742 61.511 62.100 0.255 0.000 0.970 441 T CB 1.107 70.151 68.868 0.294 0.000 0.950 441 T HN 0.688 nan 8.240 nan 0.000 0.441 442 A N 3.763 126.664 122.820 0.136 0.000 2.319 442 A HA 0.771 5.091 4.320 0.001 0.000 0.310 442 A C -0.540 177.064 177.584 0.032 0.000 1.152 442 A CA -0.688 51.386 52.037 0.062 0.000 0.783 442 A CB 0.436 19.481 19.000 0.075 0.000 1.184 442 A HN 0.877 nan 8.150 nan 0.000 0.474 443 I N 3.309 123.862 120.570 -0.028 0.000 2.359 443 I HA 0.259 4.429 4.170 0.001 0.000 0.284 443 I C 0.455 176.529 176.117 -0.072 0.000 1.018 443 I CA -0.247 61.023 61.300 -0.050 0.000 1.173 443 I CB 1.659 39.626 38.000 -0.054 0.000 1.326 443 I HN 0.675 nan 8.210 nan 0.000 0.462 444 S N 2.905 118.571 115.700 -0.057 0.000 2.541 444 S HA 0.564 5.034 4.470 0.001 0.000 0.283 444 S C 0.192 174.747 174.600 -0.075 0.000 1.196 444 S CA -0.389 57.779 58.200 -0.053 0.000 1.062 444 S CB 1.578 64.772 63.200 -0.009 0.000 1.009 444 S HN 0.699 nan 8.310 nan 0.000 0.502 445 T N 2.141 116.651 114.554 -0.075 0.000 4.149 445 T HA -0.082 4.268 4.350 0.001 0.000 0.359 445 T C -0.657 173.954 174.700 -0.148 0.000 0.756 445 T CA -0.015 62.039 62.100 -0.077 0.000 2.003 445 T CB -1.697 67.139 68.868 -0.053 0.000 1.833 445 T HN 0.678 nan 8.240 nan 0.000 0.898 446 I N 1.625 122.118 120.570 -0.128 0.000 2.355 446 I HA 0.357 4.527 4.170 0.001 0.000 0.288 446 I C -2.070 173.994 176.117 -0.087 0.000 0.999 446 I CA -2.735 58.429 61.300 -0.226 0.000 1.163 446 I CB 1.478 39.351 38.000 -0.211 0.000 1.316 446 I HN -0.001 nan 8.210 nan 0.000 0.454 447 P HA 0.050 nan 4.420 nan 0.000 0.266 447 P C 0.376 177.639 177.300 -0.061 0.000 1.195 447 P CA 0.021 63.102 63.100 -0.033 0.000 0.768 447 P CB 0.629 32.322 31.700 -0.012 0.000 0.838 448 E N 0.251 120.482 120.200 0.051 0.000 2.333 448 E HA -0.164 4.187 4.350 0.001 0.000 0.198 448 E C 1.508 178.010 176.600 -0.164 0.000 1.007 448 E CA 1.624 58.045 56.400 0.034 0.000 0.845 448 E CB -1.240 28.604 29.700 0.239 0.000 0.766 448 E HN 0.555 nan 8.360 nan 0.000 0.507 449 T N -1.876 112.661 114.554 -0.029 0.000 2.962 449 T HA -0.086 4.265 4.350 0.001 0.000 0.270 449 T C 1.770 176.418 174.700 -0.087 0.000 1.088 449 T CA 1.168 63.279 62.100 0.018 0.000 1.127 449 T CB -0.231 68.682 68.868 0.074 0.000 0.883 449 T HN 0.240 nan 8.240 nan 0.000 0.493 450 V N -2.798 117.004 119.914 -0.188 0.000 3.497 450 V HA 0.581 4.701 4.120 0.001 0.000 0.272 450 V C 2.418 178.268 176.094 -0.406 0.000 1.474 450 V CA 0.298 62.481 62.300 -0.196 0.000 1.025 450 V CB -0.764 31.020 31.823 -0.066 0.000 0.820 450 V HN 0.346 nan 8.190 nan 0.000 0.437 451 G N 0.792 109.111 108.800 -0.801 0.000 2.631 451 G HA2 -0.335 3.625 3.960 0.001 0.000 0.219 451 G HA3 -0.335 3.625 3.960 0.001 0.000 0.219 451 G C 1.283 175.499 174.900 -1.141 0.000 1.214 451 G CA 2.108 46.237 45.100 -1.619 0.000 0.785 451 G HN 0.601 nan 8.290 nan 0.000 0.596 452 Y N 0.968 120.849 120.300 -0.698 0.000 2.224 452 Y HA -0.070 4.480 4.550 0.001 0.000 0.289 452 Y C 3.374 179.165 175.900 -0.182 0.000 1.146 452 Y CA 1.297 59.222 58.100 -0.293 0.000 1.182 452 Y CB -0.301 38.022 38.460 -0.228 0.000 0.983 452 Y HN 0.164 nan 8.280 nan 0.000 0.524 453 S N -0.067 115.589 115.700 -0.074 0.000 2.423 453 S HA -0.087 4.384 4.470 0.001 0.000 0.231 453 S C 1.726 176.303 174.600 -0.040 0.000 1.014 453 S CA 0.899 59.060 58.200 -0.065 0.000 0.965 453 S CB -0.344 62.804 63.200 -0.087 0.000 0.785 453 S HN 0.360 nan 8.310 nan 0.000 0.495 454 L N 0.944 122.139 121.223 -0.045 0.000 2.591 454 L HA 0.159 4.499 4.340 0.001 0.000 0.228 454 L C 1.679 178.660 176.870 0.185 0.000 1.133 454 L CA 0.115 55.002 54.840 0.077 0.000 0.880 454 L CB -0.430 41.662 42.059 0.056 0.000 1.033 454 L HN 0.282 nan 8.230 nan 0.000 0.450 455 L N 0.635 121.925 121.223 0.112 0.000 2.081 455 L HA -0.188 4.153 4.340 0.001 0.000 0.212 455 L C -0.241 176.787 176.870 0.262 0.000 1.080 455 L CA 1.671 56.634 54.840 0.205 0.000 0.754 455 L CB -1.463 40.690 42.059 0.157 0.000 0.893 455 L HN 0.266 nan 8.230 nan 0.000 0.433 456 P HA -0.098 nan 4.420 nan 0.000 0.226 456 P C 0.846 178.269 177.300 0.205 0.000 1.153 456 P CA 0.947 64.027 63.100 -0.034 0.000 0.777 456 P CB 0.073 31.421 31.700 -0.587 0.000 0.794 457 L N -0.903 120.478 121.223 0.263 0.000 2.930 457 L HA 0.170 4.511 4.340 0.001 0.000 0.250 457 L C 1.824 178.422 176.870 -0.455 0.000 1.320 457 L CA -0.299 54.659 54.840 0.197 0.000 1.163 457 L CB -1.008 41.259 42.059 0.346 0.000 1.542 457 L HN -0.018 nan 8.230 nan 0.000 0.428 458 A N 0.896 123.370 122.820 -0.576 0.000 1.986 458 A HA -0.127 4.194 4.320 0.001 0.000 0.220 458 A C -0.094 177.072 177.584 -0.696 0.000 1.171 458 A CA 1.396 52.889 52.037 -0.906 0.000 0.640 458 A CB -1.190 17.631 19.000 -0.298 0.000 0.811 458 A HN 0.382 nan 8.150 nan 0.000 0.451 459 P HA -0.125 nan 4.420 nan 0.000 0.223 459 P C 1.199 178.321 177.300 -0.297 0.000 1.144 459 P CA 0.720 63.450 63.100 -0.617 0.000 0.783 459 P CB -0.136 30.743 31.700 -1.369 0.000 0.771 460 I N -1.235 119.191 120.570 -0.240 0.000 2.208 460 I HA -0.201 3.970 4.170 0.001 0.000 0.245 460 I C 2.236 178.395 176.117 0.071 0.000 1.097 460 I CA 2.001 63.307 61.300 0.011 0.000 1.363 460 I CB -0.803 37.269 38.000 0.119 0.000 1.051 460 I HN 0.052 nan 8.210 nan 0.000 0.413 461 G N -0.591 108.211 108.800 0.004 0.000 2.796 461 G HA2 0.038 3.999 3.960 0.001 0.000 0.210 461 G HA3 0.038 3.999 3.960 0.001 0.000 0.210 461 G C 1.616 176.582 174.900 0.109 0.000 1.146 461 G CA 0.495 45.684 45.100 0.148 0.000 0.779 461 G HN 0.454 nan 8.290 nan 0.000 0.535 462 G N 1.476 110.272 108.800 -0.006 0.000 2.448 462 G HA2 -0.201 3.760 3.960 0.001 0.000 0.219 462 G HA3 -0.201 3.760 3.960 0.001 0.000 0.219 462 G C 1.666 176.633 174.900 0.112 0.000 1.127 462 G CA 0.961 46.071 45.100 0.017 0.000 0.766 462 G HN 0.376 nan 8.290 nan 0.000 0.552 463 I N 0.913 121.572 120.570 0.148 0.000 2.315 463 I HA -0.159 4.012 4.170 0.001 0.000 0.251 463 I C 2.418 178.740 176.117 0.342 0.000 1.125 463 I CA 1.021 62.466 61.300 0.242 0.000 1.392 463 I CB -0.122 38.074 38.000 0.325 0.000 1.065 463 I HN 0.230 nan 8.210 nan 0.000 0.424 464 I N 0.096 120.862 120.570 0.328 0.000 2.439 464 I HA -0.119 4.051 4.170 0.001 0.000 0.251 464 I C 2.486 178.760 176.117 0.261 0.000 1.139 464 I CA 1.133 62.639 61.300 0.344 0.000 1.438 464 I CB -0.983 37.231 38.000 0.358 0.000 1.085 464 I HN 0.343 nan 8.210 nan 0.000 0.427 465 G N 0.175 109.089 108.800 0.191 0.000 2.422 465 G HA2 -0.301 3.660 3.960 0.001 0.000 0.218 465 G HA3 -0.301 3.660 3.960 0.001 0.000 0.218 465 G C 1.422 176.369 174.900 0.079 0.000 1.146 465 G CA 0.391 45.560 45.100 0.115 0.000 0.769 465 G HN 0.532 nan 8.290 nan 0.000 0.547 466 W N 1.069 122.303 121.300 -0.110 0.000 2.381 466 W HA 0.012 4.672 4.660 0.001 0.000 0.301 466 W C 2.572 178.915 176.519 -0.293 0.000 1.205 466 W CA 1.431 58.624 57.345 -0.253 0.000 1.285 466 W CB -0.140 29.117 29.460 -0.339 0.000 1.133 466 W HN 0.159 nan 8.180 nan 0.000 0.521 467 M N -0.843 118.600 119.600 -0.262 0.000 2.108 467 M HA -0.175 4.305 4.480 0.001 0.000 0.261 467 M C 0.710 176.463 176.300 -0.910 0.000 1.066 467 M CA 1.693 56.578 55.300 -0.692 0.000 1.107 467 M CB -0.570 31.781 32.600 -0.414 0.000 1.356 467 M HN -0.069 nan 8.290 nan 0.000 0.406 468 F N -0.303 119.537 119.950 -0.183 0.000 2.855 468 F HA 0.430 4.957 4.527 0.001 0.000 0.317 468 F C 0.817 176.514 175.800 -0.172 0.000 1.169 468 F CA -0.937 56.958 58.000 -0.174 0.000 1.299 468 F CB -0.197 38.714 39.000 -0.149 0.000 0.962 468 F HN -0.096 nan 8.300 nan 0.000 0.506 469 A N 0.407 123.141 122.820 -0.143 0.000 2.466 469 A HA 0.362 4.683 4.320 0.001 0.000 0.238 469 A C 0.307 177.835 177.584 -0.093 0.000 1.074 469 A CA -0.301 51.665 52.037 -0.119 0.000 0.774 469 A CB 0.203 19.088 19.000 -0.192 0.000 1.015 469 A HN 0.074 nan 8.150 nan 0.000 0.498 470 V N 2.834 122.711 119.914 -0.062 0.000 2.485 470 V HA 0.031 4.151 4.120 0.001 0.000 0.287 470 V C 0.590 176.647 176.094 -0.062 0.000 1.022 470 V CA 0.357 62.626 62.300 -0.051 0.000 1.067 470 V CB -0.051 31.753 31.823 -0.032 0.000 0.967 470 V HN 0.915 nan 8.190 nan 0.000 0.479 471 E N 4.529 124.697 120.200 -0.054 0.000 2.283 471 E HA 0.354 4.704 4.350 0.001 0.000 0.278 471 E C -0.511 176.088 176.600 -0.002 0.000 1.027 471 E CA -0.373 56.006 56.400 -0.035 0.000 0.843 471 E CB 1.092 30.768 29.700 -0.039 0.000 1.062 471 E HN 0.655 nan 8.360 nan 0.000 0.401 472 Q N 2.204 122.027 119.800 0.038 0.000 2.266 472 Q HA 0.119 4.460 4.340 0.001 0.000 0.261 472 Q C 0.045 176.134 176.000 0.149 0.000 0.985 472 Q CA -0.628 55.211 55.803 0.061 0.000 0.873 472 Q CB 1.588 30.334 28.738 0.014 0.000 1.306 472 Q HN 0.627 nan 8.270 nan 0.000 0.447 473 D N 1.649 122.111 120.400 0.104 0.000 2.590 473 D HA -0.325 4.315 4.640 0.001 0.000 0.606 473 D C 0.677 177.015 176.300 0.064 0.000 0.574 473 D CA 1.947 56.001 54.000 0.090 0.000 1.522 473 D CB -1.010 39.857 40.800 0.113 0.000 0.188 473 D HN 0.736 nan 8.370 nan 0.000 0.186 474 G N -1.216 107.611 108.800 0.046 0.000 3.943 474 G HA2 0.468 4.428 3.960 0.001 0.000 0.275 474 G HA3 0.468 4.428 3.960 0.001 0.000 0.275 474 G C -0.946 173.625 174.900 -0.547 0.000 1.234 474 G CA -0.588 44.382 45.100 -0.217 0.000 1.522 474 G HN 0.248 nan 8.290 nan 0.000 0.636 475 F N -0.121 119.785 119.950 -0.073 0.000 2.585 475 F HA 0.427 4.954 4.527 0.001 0.000 0.319 475 F C 0.247 175.966 175.800 -0.135 0.000 1.165 475 F CA -1.007 56.936 58.000 -0.096 0.000 0.949 475 F CB 2.307 41.259 39.000 -0.080 0.000 1.218 475 F HN -0.141 nan 8.300 nan 0.000 0.453 476 K N 2.077 122.448 120.400 -0.049 0.000 2.098 476 K HA 0.408 4.728 4.320 0.001 0.000 0.258 476 K C -0.262 176.180 176.600 -0.262 0.000 0.973 476 K CA -0.911 55.283 56.287 -0.155 0.000 0.898 476 K CB 1.054 33.428 32.500 -0.209 0.000 1.057 476 K HN 0.676 nan 8.250 nan 0.000 0.447 477 N N -0.490 117.994 118.700 -0.359 0.000 2.447 477 N HA 0.119 4.859 4.740 0.001 0.000 0.271 477 N C 1.092 176.050 175.510 -0.921 0.000 1.226 477 N CA -0.445 52.235 53.050 -0.616 0.000 0.980 477 N CB 0.059 38.247 38.487 -0.498 0.000 1.206 477 N HN 0.511 nan 8.380 nan 0.000 0.558 478 G N -0.780 107.058 108.800 -1.603 0.000 2.469 478 G HA2 -0.289 3.672 3.960 0.001 0.000 0.220 478 G HA3 -0.289 3.672 3.960 0.001 0.000 0.220 478 G C 0.943 175.210 174.900 -1.054 0.000 1.136 478 G CA 0.502 44.385 45.100 -2.029 0.000 0.759 478 G HN 0.528 nan 8.290 nan 0.000 0.562 479 F N 2.004 121.386 119.950 -0.946 0.000 2.206 479 F HA 0.009 4.537 4.527 0.001 0.000 0.298 479 F C 2.834 178.379 175.800 -0.425 0.000 1.090 479 F CA 1.528 59.138 58.000 -0.651 0.000 1.323 479 F CB -0.122 38.399 39.000 -0.798 0.000 1.028 479 F HN 0.136 nan 8.300 nan 0.000 0.492 480 S N 0.561 116.030 115.700 -0.384 0.000 2.419 480 S HA -0.124 4.346 4.470 0.001 0.000 0.233 480 S C 2.082 176.440 174.600 -0.404 0.000 1.016 480 S CA 1.493 59.499 58.200 -0.324 0.000 0.974 480 S CB -0.365 62.700 63.200 -0.226 0.000 0.786 480 S HN 0.401 nan 8.310 nan 0.000 0.492 481 I N 1.047 121.306 120.570 -0.519 0.000 2.585 481 I HA -0.062 4.108 4.170 0.001 0.000 0.254 481 I C 2.556 178.311 176.117 -0.604 0.000 1.129 481 I CA 1.449 62.425 61.300 -0.540 0.000 1.455 481 I CB -0.282 37.331 38.000 -0.644 0.000 1.111 481 I HN 0.386 nan 8.210 nan 0.000 0.433 482 T N -2.955 111.205 114.554 -0.656 0.000 2.990 482 T HA 0.255 4.605 4.350 0.001 0.000 0.250 482 T C 1.630 176.143 174.700 -0.312 0.000 1.041 482 T CA 0.546 62.365 62.100 -0.469 0.000 1.010 482 T CB 0.660 69.255 68.868 -0.454 0.000 1.003 482 T HN 0.424 nan 8.240 nan 0.000 0.499 483 G N 1.230 109.640 108.800 -0.651 0.000 2.166 483 G HA2 0.057 4.017 3.960 0.001 0.000 0.260 483 G HA3 0.057 4.017 3.960 0.001 0.000 0.260 483 G C 1.211 175.903 174.900 -0.347 0.000 0.986 483 G CA 0.581 45.198 45.100 -0.805 0.000 0.683 483 G HN 1.831 nan 8.290 nan 0.000 0.527 484 G N -1.250 107.530 108.800 -0.034 0.000 2.143 484 G HA2 -0.205 3.756 3.960 0.001 0.000 0.249 484 G HA3 -0.205 3.756 3.960 0.001 0.000 0.249 484 G C -0.069 175.063 174.900 0.386 0.000 0.981 484 G CA 0.868 46.221 45.100 0.423 0.000 0.665 484 G HN 1.149 nan 8.290 nan 0.000 0.528 485 E N -0.204 120.201 120.200 0.341 0.000 2.102 485 E HA 0.630 4.981 4.350 0.001 0.000 0.263 485 E C -0.091 176.794 176.600 0.474 0.000 0.894 485 E CA -0.625 55.954 56.400 0.299 0.000 0.746 485 E CB 0.751 30.571 29.700 0.199 0.000 1.129 485 E HN 0.761 nan 8.360 nan 0.000 0.416 486 F N -1.024 119.068 119.950 0.237 0.000 2.944 486 F HA 0.473 5.001 4.527 0.001 0.000 0.324 486 F C -1.358 174.628 175.800 0.310 0.000 1.151 486 F CA -1.187 56.961 58.000 0.247 0.000 0.883 486 F CB 0.945 40.064 39.000 0.197 0.000 1.341 486 F HN 0.095 nan 8.300 nan 0.000 0.456 487 T N -0.201 114.619 114.554 0.443 0.000 2.876 487 T HA 0.720 5.070 4.350 0.001 0.000 0.289 487 T C -1.309 173.644 174.700 0.422 0.000 1.014 487 T CA -0.809 61.477 62.100 0.311 0.000 0.986 487 T CB 2.246 71.240 68.868 0.210 0.000 1.021 487 T HN 1.087 nan 8.240 nan 0.000 0.458 488 R N 2.255 122.968 120.500 0.355 0.000 2.575 488 R HA 0.406 4.746 4.340 0.001 0.000 0.293 488 R C -1.244 175.182 176.300 0.210 0.000 0.983 488 R CA -0.587 55.703 56.100 0.318 0.000 0.887 488 R CB 1.732 32.280 30.300 0.415 0.000 1.184 488 R HN 0.961 nan 8.270 nan 0.000 0.445 489 Q N 3.122 123.012 119.800 0.151 0.000 2.330 489 Q HA 0.735 5.075 4.340 0.001 0.000 0.269 489 Q C -1.756 174.302 176.000 0.096 0.000 1.022 489 Q CA -0.999 54.869 55.803 0.110 0.000 0.796 489 Q CB 2.449 31.234 28.738 0.079 0.000 1.271 489 Q HN 0.589 nan 8.270 nan 0.000 0.450 490 A N 2.314 125.196 122.820 0.103 0.000 2.454 490 A HA 0.697 5.017 4.320 0.001 0.000 0.302 490 A C -1.415 176.190 177.584 0.035 0.000 1.079 490 A CA -0.671 51.430 52.037 0.107 0.000 0.731 490 A CB 2.206 21.341 19.000 0.225 0.000 1.299 490 A HN 0.858 nan 8.150 nan 0.000 0.413 491 E N 0.856 121.031 120.200 -0.042 0.000 2.293 491 E HA 0.669 5.019 4.350 0.001 0.000 0.270 491 E C -1.789 174.576 176.600 -0.392 0.000 0.879 491 E CA -0.623 55.682 56.400 -0.157 0.000 0.756 491 E CB 2.131 31.768 29.700 -0.105 0.000 1.208 491 E HN 0.512 nan 8.360 nan 0.000 0.428 492 V N 2.075 121.671 119.914 -0.529 0.000 2.638 492 V HA 0.489 4.609 4.120 0.001 0.000 0.306 492 V C -0.556 175.250 176.094 -0.480 0.000 1.052 492 V CA -0.820 60.944 62.300 -0.894 0.000 0.885 492 V CB 1.883 32.820 31.823 -1.477 0.000 0.999 492 V HN 0.733 nan 8.190 nan 0.000 0.424 493 T N 4.414 118.699 114.554 -0.448 0.000 2.812 493 T HA 0.651 5.002 4.350 0.001 0.000 0.282 493 T C -0.878 173.738 174.700 -0.139 0.000 0.990 493 T CA -0.126 61.880 62.100 -0.155 0.000 0.960 493 T CB 0.840 69.657 68.868 -0.085 0.000 0.948 493 T HN 0.339 nan 8.240 nan 0.000 0.438 494 F N 3.168 123.166 119.950 0.080 0.000 2.371 494 F HA 0.415 4.943 4.527 0.001 0.000 0.363 494 F C 0.611 176.531 175.800 0.200 0.000 1.122 494 F CA -1.159 56.961 58.000 0.200 0.000 1.129 494 F CB 0.364 39.475 39.000 0.186 0.000 1.173 494 F HN 0.278 nan 8.300 nan 0.000 0.489 495 L N 3.516 124.906 121.223 0.278 0.000 2.490 495 L HA 0.258 4.598 4.340 0.001 0.000 0.274 495 L C 1.316 178.256 176.870 0.117 0.000 1.201 495 L CA 0.555 55.493 54.840 0.164 0.000 0.869 495 L CB -0.005 42.118 42.059 0.106 0.000 1.123 495 L HN 0.994 nan 8.230 nan 0.000 0.484 496 G N 1.356 110.145 108.800 -0.018 0.000 2.175 496 G HA2 -0.201 3.759 3.960 0.001 0.000 0.244 496 G HA3 -0.201 3.759 3.960 0.001 0.000 0.244 496 G C 0.116 174.726 174.900 -0.483 0.000 0.982 496 G CA -0.433 44.530 45.100 -0.228 0.000 0.641 496 G HN 0.685 nan 8.290 nan 0.000 0.527 497 H N 0.335 119.457 119.070 0.086 0.000 2.637 497 H HA 0.453 5.009 4.556 0.001 0.000 0.363 497 H C -2.420 172.939 175.328 0.051 0.000 1.131 497 H CA -1.533 54.550 56.048 0.058 0.000 1.183 497 H CB 1.853 31.646 29.762 0.051 0.000 1.637 497 H HN 0.097 nan 8.280 nan 0.000 0.531 498 P HA 0.193 nan 4.420 nan 0.000 0.272 498 P C 0.616 177.946 177.300 0.050 0.000 1.230 498 P CA 0.506 63.642 63.100 0.059 0.000 0.788 498 P CB 0.530 32.247 31.700 0.029 0.000 0.949 499 G N 0.798 109.607 108.800 0.015 0.000 2.697 499 G HA2 -0.082 3.879 3.960 0.001 0.000 0.240 499 G HA3 -0.082 3.879 3.960 0.001 0.000 0.240 499 G C -0.986 173.932 174.900 0.030 0.000 1.346 499 G CA 0.217 45.313 45.100 -0.006 0.000 0.887 499 G HN 0.901 nan 8.290 nan 0.000 0.569 500 K N -2.175 118.232 120.400 0.012 0.000 2.615 500 K HA 0.737 5.057 4.320 0.001 0.000 0.291 500 K C -1.672 174.937 176.600 0.015 0.000 1.017 500 K CA -1.170 55.133 56.287 0.026 0.000 0.882 500 K CB 1.833 34.318 32.500 -0.025 0.000 1.522 500 K HN 1.359 nan 8.250 nan 0.000 0.412 501 L N 1.432 122.659 121.223 0.007 0.000 2.333 501 L HA 0.520 4.860 4.340 0.001 0.000 0.280 501 L C -1.543 175.301 176.870 -0.044 0.000 1.004 501 L CA -0.513 54.333 54.840 0.009 0.000 0.820 501 L CB 2.009 44.108 42.059 0.066 0.000 1.247 501 L HN 0.567 nan 8.230 nan 0.000 0.416 502 V N 5.753 125.661 119.914 -0.009 0.000 2.483 502 V HA 0.540 4.661 4.120 0.001 0.000 0.295 502 V C -0.459 175.656 176.094 0.034 0.000 1.035 502 V CA -0.603 61.694 62.300 -0.004 0.000 0.896 502 V CB 1.589 33.411 31.823 -0.001 0.000 0.986 502 V HN 0.703 nan 8.190 nan 0.000 0.447 503 L N 5.385 126.643 121.223 0.057 0.000 2.362 503 L HA 0.712 5.052 4.340 0.001 0.000 0.271 503 L C -0.708 176.220 176.870 0.097 0.000 1.002 503 L CA -0.391 54.508 54.840 0.099 0.000 0.818 503 L CB 1.835 43.992 42.059 0.163 0.000 1.298 503 L HN 0.629 nan 8.230 nan 0.000 0.420 504 K N 4.523 124.976 120.400 0.089 0.000 2.541 504 K HA 0.582 4.902 4.320 0.001 0.000 0.250 504 K C -1.357 175.289 176.600 0.077 0.000 0.950 504 K CA -0.616 55.722 56.287 0.085 0.000 0.805 504 K CB 2.231 34.765 32.500 0.056 0.000 1.166 504 K HN 0.619 nan 8.250 nan 0.000 0.430 505 Q N 1.641 121.505 119.800 0.107 0.000 2.397 505 Q HA 0.349 4.689 4.340 0.001 0.000 0.275 505 Q C -1.444 174.573 176.000 0.029 0.000 1.090 505 Q CA -1.084 54.742 55.803 0.038 0.000 0.809 505 Q CB 2.881 31.675 28.738 0.094 0.000 1.362 505 Q HN 0.351 nan 8.270 nan 0.000 0.431 506 Q N 1.505 121.206 119.800 -0.165 0.000 2.337 506 Q HA 0.535 4.876 4.340 0.001 0.000 0.270 506 Q C -2.027 173.755 176.000 -0.362 0.000 1.043 506 Q CA -0.282 55.451 55.803 -0.117 0.000 0.794 506 Q CB 1.087 29.791 28.738 -0.056 0.000 1.281 506 Q HN 0.438 nan 8.270 nan 0.000 0.446 507 F N 1.396 121.154 119.950 -0.320 0.000 2.482 507 F HA 0.504 5.031 4.527 0.001 0.000 0.331 507 F C 0.289 176.021 175.800 -0.113 0.000 1.115 507 F CA -0.711 57.116 58.000 -0.287 0.000 0.955 507 F CB 2.531 41.131 39.000 -0.667 0.000 1.136 507 F HN 0.547 nan 8.300 nan 0.000 0.452 508 S N 2.095 117.862 115.700 0.113 0.000 2.558 508 S HA 0.509 4.979 4.470 0.001 0.000 0.238 508 S C 0.511 175.202 174.600 0.151 0.000 1.183 508 S CA -0.312 57.958 58.200 0.116 0.000 1.185 508 S CB 0.178 63.419 63.200 0.069 0.000 1.003 508 S HN 1.234 nan 8.310 nan 0.000 0.478 509 G N 2.135 111.064 108.800 0.214 0.000 2.740 509 G HA2 -0.259 3.702 3.960 0.001 0.000 0.250 509 G HA3 -0.259 3.702 3.960 0.001 0.000 0.250 509 G C -0.263 174.773 174.900 0.227 0.000 1.358 509 G CA -0.602 44.641 45.100 0.237 0.000 0.897 509 G HN 0.521 nan 8.290 nan 0.000 0.567 510 I N 1.847 122.551 120.570 0.223 0.000 2.588 510 I HA 0.286 4.457 4.170 0.001 0.000 0.283 510 I C 0.721 176.912 176.117 0.124 0.000 1.119 510 I CA -0.099 61.313 61.300 0.187 0.000 1.419 510 I CB 0.737 38.847 38.000 0.183 0.000 1.394 510 I HN 0.759 nan 8.210 nan 0.000 0.562 511 D N 3.728 124.194 120.400 0.109 0.000 2.478 511 D HA 0.052 4.693 4.640 0.001 0.000 0.263 511 D C 0.794 177.074 176.300 -0.033 0.000 1.153 511 D CA -0.693 53.337 54.000 0.051 0.000 1.038 511 D CB 0.548 41.398 40.800 0.083 0.000 1.120 511 D HN 0.637 nan 8.370 nan 0.000 0.564 512 E N -1.293 118.828 120.200 -0.131 0.000 2.233 512 E HA -0.287 4.064 4.350 0.001 0.000 0.199 512 E C 0.677 177.085 176.600 -0.320 0.000 1.004 512 E CA 1.121 57.370 56.400 -0.251 0.000 0.819 512 E CB -0.021 29.459 29.700 -0.366 0.000 0.738 512 E HN 0.422 nan 8.360 nan 0.000 0.478 513 H N -1.444 117.590 119.070 -0.061 0.000 2.517 513 H HA 0.200 4.756 4.556 0.001 0.000 0.282 513 H C 1.106 176.178 175.328 -0.426 0.000 1.023 513 H CA 0.691 56.628 56.048 -0.186 0.000 1.169 513 H CB 0.878 30.564 29.762 -0.127 0.000 1.454 513 H HN 0.341 nan 8.280 nan 0.000 0.556 514 G N 1.547 110.247 108.800 -0.166 0.000 2.176 514 G HA2 -0.235 3.726 3.960 0.001 0.000 0.252 514 G HA3 -0.235 3.726 3.960 0.001 0.000 0.252 514 G C -0.367 174.461 174.900 -0.121 0.000 1.024 514 G CA -0.078 44.940 45.100 -0.137 0.000 0.755 514 G HN 0.447 nan 8.290 nan 0.000 0.507 515 H N -1.008 118.142 119.070 0.133 0.000 2.495 515 H HA 0.599 5.155 4.556 0.001 0.000 0.348 515 H C 0.468 175.880 175.328 0.140 0.000 1.113 515 H CA -1.166 54.958 56.048 0.126 0.000 1.195 515 H CB 1.458 31.306 29.762 0.143 0.000 1.521 515 H HN 0.088 nan 8.280 nan 0.000 0.509 516 L N 1.999 123.392 121.223 0.283 0.000 2.473 516 L HA 0.141 4.482 4.340 0.001 0.000 0.268 516 L C 1.133 178.142 176.870 0.232 0.000 1.215 516 L CA 0.291 55.295 54.840 0.273 0.000 0.823 516 L CB 0.343 42.594 42.059 0.321 0.000 1.099 516 L HN 0.781 nan 8.230 nan 0.000 0.483 517 T N 0.584 115.257 114.554 0.199 0.000 2.885 517 T HA 0.775 5.126 4.350 0.001 0.000 0.285 517 T C -0.520 174.155 174.700 -0.042 0.000 1.019 517 T CA -0.642 61.515 62.100 0.094 0.000 1.010 517 T CB 1.506 70.421 68.868 0.079 0.000 1.022 517 T HN 0.562 nan 8.240 nan 0.000 0.466 518 I N 2.201 122.673 120.570 -0.164 0.000 2.627 518 I HA 0.447 4.617 4.170 0.001 0.000 0.288 518 I C -1.035 174.900 176.117 -0.304 0.000 1.202 518 I CA -0.544 60.477 61.300 -0.465 0.000 1.050 518 I CB 1.891 39.560 38.000 -0.552 0.000 1.264 518 I HN 0.997 nan 8.210 nan 0.000 0.429 519 S N 4.174 119.684 115.700 -0.317 0.000 2.451 519 S HA 0.725 5.195 4.470 0.001 0.000 0.301 519 S C -0.514 173.998 174.600 -0.146 0.000 1.116 519 S CA -0.481 57.621 58.200 -0.164 0.000 1.093 519 S CB 1.778 64.915 63.200 -0.104 0.000 1.017 519 S HN 0.587 nan 8.310 nan 0.000 0.482 520 T N 2.274 116.791 114.554 -0.062 0.000 2.824 520 T HA 0.510 4.860 4.350 0.001 0.000 0.282 520 T C -1.017 173.701 174.700 0.030 0.000 0.993 520 T CA -0.607 61.490 62.100 -0.005 0.000 0.967 520 T CB 1.432 70.324 68.868 0.040 0.000 0.960 520 T HN 0.820 nan 8.240 nan 0.000 0.441 521 E N 3.860 124.081 120.200 0.035 0.000 2.218 521 E HA 0.540 4.890 4.350 0.001 0.000 0.263 521 E C -1.399 175.224 176.600 0.039 0.000 0.879 521 E CA -0.648 55.765 56.400 0.022 0.000 0.762 521 E CB 0.849 30.553 29.700 0.007 0.000 1.166 521 E HN 0.497 nan 8.360 nan 0.000 0.415 522 L N 3.636 124.874 121.223 0.024 0.000 2.346 522 L HA 0.624 4.964 4.340 0.001 0.000 0.276 522 L C -0.382 176.486 176.870 -0.002 0.000 1.006 522 L CA -0.708 54.160 54.840 0.047 0.000 0.817 522 L CB 1.968 44.096 42.059 0.115 0.000 1.272 522 L HN 0.617 nan 8.230 nan 0.000 0.421 523 E N 1.655 121.873 120.200 0.030 0.000 2.397 523 E HA 0.603 4.953 4.350 0.001 0.000 0.293 523 E C -0.879 175.758 176.600 0.061 0.000 0.930 523 E CA -0.268 56.156 56.400 0.040 0.000 0.793 523 E CB 2.253 31.967 29.700 0.024 0.000 1.259 523 E HN 0.805 nan 8.360 nan 0.000 0.406 524 G N 2.880 111.748 108.800 0.113 0.000 2.350 524 G HA2 0.077 4.038 3.960 0.001 0.000 0.276 524 G HA3 0.077 4.038 3.960 0.001 0.000 0.276 524 G C -1.660 173.314 174.900 0.124 0.000 1.313 524 G CA -0.892 44.252 45.100 0.073 0.000 0.903 524 G HN 0.479 nan 8.290 nan 0.000 0.490 525 R N -0.857 119.669 120.500 0.044 0.000 2.664 525 R HA 0.788 5.129 4.340 0.001 0.000 0.286 525 R C -1.290 175.002 176.300 -0.014 0.000 0.967 525 R CA -0.597 55.528 56.100 0.041 0.000 0.933 525 R CB 1.984 32.269 30.300 -0.026 0.000 1.146 525 R HN 0.561 nan 8.270 nan 0.000 0.468 526 V N 5.244 125.099 119.914 -0.098 0.000 2.841 526 V HA 0.408 4.528 4.120 0.001 0.000 0.310 526 V C -2.290 173.555 176.094 -0.414 0.000 1.090 526 V CA -2.140 59.947 62.300 -0.356 0.000 0.930 526 V CB 2.418 34.100 31.823 -0.235 0.000 1.014 526 V HN 0.820 nan 8.190 nan 0.000 0.425 527 P HA 0.120 nan 4.420 nan 0.000 0.271 527 P C -1.111 175.979 177.300 -0.350 0.000 1.244 527 P CA -0.130 62.632 63.100 -0.563 0.000 0.793 527 P CB 0.394 31.551 31.700 -0.905 0.000 0.984 528 Q N 0.972 120.631 119.800 -0.235 0.000 2.241 528 Q HA 0.446 4.786 4.340 0.001 0.000 0.254 528 Q C -1.104 174.835 176.000 -0.103 0.000 0.917 528 Q CA -0.386 55.344 55.803 -0.121 0.000 0.919 528 Q CB 0.381 29.090 28.738 -0.048 0.000 1.237 528 Q HN 0.352 nan 8.270 nan 0.000 0.434 529 I N 5.932 126.473 120.570 -0.049 0.000 2.406 529 I HA 0.356 4.527 4.170 0.001 0.000 0.290 529 I C -2.119 174.005 176.117 0.012 0.000 0.999 529 I CA -2.657 58.637 61.300 -0.009 0.000 1.124 529 I CB 1.897 39.919 38.000 0.036 0.000 1.289 529 I HN 0.574 nan 8.210 nan 0.000 0.441 530 P HA -0.061 nan 4.420 nan 0.000 0.265 530 P C -0.940 176.278 177.300 -0.137 0.000 1.187 530 P CA 0.121 63.220 63.100 -0.001 0.000 0.766 530 P CB 0.150 31.834 31.700 -0.027 0.000 0.820 531 Y N 1.591 121.665 120.300 -0.377 0.000 2.712 531 Y HA 0.213 4.764 4.550 0.001 0.000 0.333 531 Y C 2.110 177.532 175.900 -0.796 0.000 1.225 531 Y CA 1.789 59.417 58.100 -0.786 0.000 1.499 531 Y CB -0.505 37.749 38.460 -0.343 0.000 1.288 531 Y HN 0.794 nan 8.280 nan 0.000 0.575 532 G N 1.041 109.105 108.800 -1.228 0.000 2.212 532 G HA2 -0.252 3.709 3.960 0.001 0.000 0.266 532 G HA3 -0.252 3.709 3.960 0.001 0.000 0.266 532 G C 0.476 175.310 174.900 -0.110 0.000 0.978 532 G CA 0.037 44.939 45.100 -0.329 0.000 0.632 532 G HN 1.062 nan 8.290 nan 0.000 0.537 533 A N -0.265 122.451 122.820 -0.173 0.000 2.448 533 A HA 0.713 5.033 4.320 0.001 0.000 0.239 533 A C 0.815 178.507 177.584 0.181 0.000 1.080 533 A CA 1.308 53.366 52.037 0.035 0.000 0.779 533 A CB 0.675 19.696 19.000 0.034 0.000 1.026 533 A HN 1.343 nan 8.150 nan 0.000 0.499 534 S N -1.253 114.553 115.700 0.177 0.000 2.664 534 S HA 0.715 5.185 4.470 0.001 0.000 0.304 534 S C -0.941 173.800 174.600 0.235 0.000 1.099 534 S CA -0.480 57.846 58.200 0.211 0.000 1.003 534 S CB 1.179 64.485 63.200 0.177 0.000 1.092 534 S HN 0.910 nan 8.310 nan 0.000 0.525 535 V N 2.670 122.740 119.914 0.260 0.000 2.733 535 V HA 0.417 4.537 4.120 0.001 0.000 0.306 535 V C -1.281 175.007 176.094 0.324 0.000 1.084 535 V CA -0.706 61.768 62.300 0.290 0.000 0.905 535 V CB 1.680 33.658 31.823 0.257 0.000 1.010 535 V HN 0.983 nan 8.190 nan 0.000 0.424 536 H N 4.072 123.277 119.070 0.225 0.000 2.538 536 H HA 0.795 5.351 4.556 0.001 0.000 0.353 536 H C -1.228 174.214 175.328 0.190 0.000 1.109 536 H CA -0.565 55.598 56.048 0.192 0.000 1.192 536 H CB 1.676 31.533 29.762 0.158 0.000 1.555 536 H HN 0.595 nan 8.280 nan 0.000 0.518 537 I N 4.406 124.638 120.570 -0.563 0.000 2.447 537 I HA 0.184 4.354 4.170 0.001 0.000 0.287 537 I C -0.350 175.523 176.117 -0.406 0.000 1.023 537 I CA -0.813 60.322 61.300 -0.274 0.000 1.083 537 I CB 1.599 39.571 38.000 -0.045 0.000 1.245 537 I HN 0.515 nan 8.210 nan 0.000 0.434 538 E N 6.252 126.377 120.200 -0.125 0.000 2.342 538 E HA 0.357 4.708 4.350 0.001 0.000 0.257 538 E C -2.253 174.394 176.600 0.078 0.000 1.150 538 E CA -1.599 54.803 56.400 0.003 0.000 0.926 538 E CB 0.365 30.127 29.700 0.103 0.000 1.074 538 E HN 0.241 nan 8.360 nan 0.000 0.449 539 P HA -0.010 nan 4.420 nan 0.000 0.267 539 P C -1.011 176.355 177.300 0.109 0.000 1.201 539 P CA 0.691 63.781 63.100 -0.017 0.000 0.775 539 P CB 0.133 31.803 31.700 -0.049 0.000 0.854 540 Y N -2.434 117.843 120.300 -0.038 0.000 2.677 540 Y HA 0.693 5.243 4.550 0.001 0.000 0.334 540 Y C -1.096 174.789 175.900 -0.024 0.000 1.196 540 Y CA -1.171 56.914 58.100 -0.024 0.000 1.059 540 Y CB 0.507 38.955 38.460 -0.020 0.000 1.315 540 Y HN 0.433 nan 8.280 nan 0.000 0.455 541 T N -1.114 113.556 114.554 0.194 0.000 2.908 541 T HA 0.781 5.131 4.350 0.001 0.000 0.290 541 T C -1.133 173.670 174.700 0.172 0.000 1.034 541 T CA -0.763 61.396 62.100 0.098 0.000 1.010 541 T CB 2.419 71.309 68.868 0.037 0.000 1.068 541 T HN 0.770 nan 8.240 nan 0.000 0.481 542 E N 1.259 121.539 120.200 0.135 0.000 2.292 542 E HA 0.431 4.781 4.350 0.001 0.000 0.272 542 E C -1.041 175.587 176.600 0.047 0.000 0.881 542 E CA -0.826 55.622 56.400 0.079 0.000 0.754 542 E CB 2.470 32.239 29.700 0.115 0.000 1.201 542 E HN 0.561 nan 8.360 nan 0.000 0.425 543 L N 3.232 124.389 121.223 -0.109 0.000 2.264 543 L HA 0.406 4.746 4.340 0.001 0.000 0.289 543 L C -1.006 175.628 176.870 -0.392 0.000 1.044 543 L CA -0.704 54.031 54.840 -0.176 0.000 0.807 543 L CB 0.280 42.199 42.059 -0.233 0.000 1.192 543 L HN 0.458 nan 8.230 nan 0.000 0.425 544 Y N 2.194 122.348 120.300 -0.244 0.000 2.342 544 Y HA 0.334 4.884 4.550 0.001 0.000 0.338 544 Y C 0.383 176.180 175.900 -0.171 0.000 0.965 544 Y CA -0.638 57.358 58.100 -0.173 0.000 1.159 544 Y CB 0.725 39.191 38.460 0.010 0.000 1.157 544 Y HN 0.411 nan 8.280 nan 0.000 0.486 545 H N 3.321 122.491 119.070 0.167 0.000 2.527 545 H HA 0.111 4.667 4.556 0.001 0.000 0.321 545 H C -1.162 174.291 175.328 0.209 0.000 1.087 545 H CA -0.420 55.722 56.048 0.156 0.000 1.337 545 H CB 1.190 30.987 29.762 0.060 0.000 1.440 545 H HN 0.682 nan 8.280 nan 0.000 0.490 546 Y N 2.276 122.716 120.300 0.234 0.000 2.352 546 Y HA 0.365 4.915 4.550 0.001 0.000 0.339 546 Y C -0.840 175.140 175.900 0.133 0.000 0.992 546 Y CA -0.859 57.355 58.100 0.191 0.000 1.100 546 Y CB 1.175 39.748 38.460 0.187 0.000 1.192 546 Y HN 0.625 nan 8.280 nan 0.000 0.458 547 S N 2.632 117.757 115.700 -0.958 0.000 2.584 547 S HA 0.388 4.858 4.470 0.001 0.000 0.282 547 S C -0.795 173.420 174.600 -0.641 0.000 1.138 547 S CA -0.562 57.182 58.200 -0.759 0.000 0.987 547 S CB 0.376 63.402 63.200 -0.291 0.000 1.137 547 S HN 1.033 nan 8.310 nan 0.000 0.457 548 S N 1.925 117.276 115.700 -0.582 0.000 3.667 548 S HA -0.147 4.323 4.470 0.001 0.000 0.405 548 S C 0.798 175.230 174.600 -0.281 0.000 0.913 548 S CA 0.652 58.681 58.200 -0.285 0.000 1.288 548 S CB -2.149 60.938 63.200 -0.187 0.000 0.905 548 S HN 2.017 nan 8.310 nan 0.000 0.550 549 S N -2.477 113.074 115.700 -0.249 0.000 3.561 549 S HA -0.190 4.281 4.470 0.001 0.000 0.318 549 S C 0.059 174.203 174.600 -0.760 0.000 1.181 549 S CA 0.959 58.816 58.200 -0.572 0.000 0.916 549 S CB -1.061 61.865 63.200 -0.456 0.000 0.966 549 S HN 1.045 nan 8.310 nan 0.000 0.550 550 V N 1.171 120.874 119.914 -0.352 0.000 2.733 550 V HA 0.591 4.712 4.120 0.001 0.000 0.306 550 V C -0.192 175.952 176.094 0.084 0.000 1.084 550 V CA -0.642 61.580 62.300 -0.131 0.000 0.905 550 V CB 2.152 33.899 31.823 -0.127 0.000 1.010 550 V HN 0.349 nan 8.190 nan 0.000 0.424 551 I N 3.957 124.666 120.570 0.232 0.000 2.436 551 I HA 0.643 4.814 4.170 0.001 0.000 0.289 551 I C 0.017 176.208 176.117 0.123 0.000 1.010 551 I CA -0.284 61.170 61.300 0.256 0.000 1.098 551 I CB 2.467 40.686 38.000 0.365 0.000 1.266 551 I HN 0.786 nan 8.210 nan 0.000 0.434 552 T N 1.326 115.944 114.554 0.106 0.000 2.908 552 T HA 0.733 5.083 4.350 0.001 0.000 0.290 552 T C -0.584 174.102 174.700 -0.023 0.000 1.034 552 T CA -0.863 61.259 62.100 0.037 0.000 1.010 552 T CB 2.138 71.035 68.868 0.048 0.000 1.068 552 T HN 0.488 nan 8.240 nan 0.000 0.481 553 S N 0.234 115.861 115.700 -0.121 0.000 2.537 553 S HA 0.723 5.194 4.470 0.001 0.000 0.270 553 S C -1.577 172.937 174.600 -0.144 0.000 1.142 553 S CA -0.617 57.427 58.200 -0.260 0.000 0.870 553 S CB 1.734 64.500 63.200 -0.723 0.000 1.112 553 S HN 1.046 nan 8.310 nan 0.000 0.466 554 S N 1.809 117.445 115.700 -0.107 0.000 2.614 554 S HA 0.754 5.225 4.470 0.001 0.000 0.275 554 S C -1.515 173.054 174.600 -0.052 0.000 1.161 554 S CA -0.331 57.838 58.200 -0.052 0.000 0.969 554 S CB 1.427 64.618 63.200 -0.014 0.000 1.059 554 S HN 0.898 nan 8.310 nan 0.000 0.482 555 S N 2.918 118.598 115.700 -0.033 0.000 2.543 555 S HA 0.670 5.141 4.470 0.001 0.000 0.271 555 S C -1.319 173.284 174.600 0.006 0.000 1.148 555 S CA -0.392 57.791 58.200 -0.029 0.000 0.914 555 S CB 1.747 64.897 63.200 -0.082 0.000 1.096 555 S HN 0.620 nan 8.310 nan 0.000 0.471 556 T N 5.342 119.906 114.554 0.016 0.000 2.772 556 T HA 0.595 4.945 4.350 0.001 0.000 0.288 556 T C -0.266 174.478 174.700 0.072 0.000 0.994 556 T CA -0.601 61.532 62.100 0.054 0.000 0.951 556 T CB 0.669 69.563 68.868 0.043 0.000 0.933 556 T HN 0.601 nan 8.240 nan 0.000 0.447 557 R N 1.655 122.251 120.500 0.160 0.000 2.905 557 R HA 0.607 4.947 4.340 0.001 0.000 0.260 557 R C -0.557 175.909 176.300 0.276 0.000 1.086 557 R CA -1.142 55.054 56.100 0.161 0.000 0.978 557 R CB 2.072 32.389 30.300 0.028 0.000 1.215 557 R HN 0.725 nan 8.270 nan 0.000 0.480 558 E N 0.713 121.016 120.200 0.171 0.000 2.299 558 E HA 0.490 4.840 4.350 0.001 0.000 0.265 558 E C -1.389 175.292 176.600 0.136 0.000 0.911 558 E CA -0.877 55.575 56.400 0.086 0.000 0.789 558 E CB 2.114 31.817 29.700 0.006 0.000 1.246 558 E HN 0.573 nan 8.360 nan 0.000 0.427 559 Y N -1.919 118.361 120.300 -0.035 0.000 2.571 559 Y HA 0.611 5.161 4.550 0.001 0.000 0.341 559 Y C -1.151 174.794 175.900 0.075 0.000 1.076 559 Y CA -1.082 57.018 58.100 0.000 0.000 1.029 559 Y CB 1.872 40.286 38.460 -0.075 0.000 1.308 559 Y HN 0.372 nan 8.280 nan 0.000 0.461 560 T N 2.715 117.411 114.554 0.237 0.000 2.823 560 T HA 0.593 4.944 4.350 0.001 0.000 0.279 560 T C -0.983 173.897 174.700 0.299 0.000 0.998 560 T CA -0.688 61.523 62.100 0.186 0.000 0.994 560 T CB 1.501 70.473 68.868 0.173 0.000 0.960 560 T HN 0.581 nan 8.240 nan 0.000 0.448 561 V N 4.365 124.448 119.914 0.282 0.000 2.398 561 V HA 0.533 4.654 4.120 0.001 0.000 0.286 561 V C -0.171 176.056 176.094 0.221 0.000 1.026 561 V CA -0.773 61.700 62.300 0.289 0.000 0.868 561 V CB 1.487 33.503 31.823 0.321 0.000 0.982 561 V HN 0.872 nan 8.190 nan 0.000 0.443 562 M N 4.017 123.728 119.600 0.186 0.000 2.190 562 M HA 0.501 4.981 4.480 0.001 0.000 0.312 562 M C -0.037 176.329 176.300 0.109 0.000 0.990 562 M CA -0.388 55.000 55.300 0.145 0.000 0.927 562 M CB 1.416 34.095 32.600 0.131 0.000 1.571 562 M HN 0.707 nan 8.290 nan 0.000 0.427 563 E N 4.192 124.442 120.200 0.084 0.000 2.425 563 E HA 0.171 4.522 4.350 0.001 0.000 0.258 563 E C -2.203 174.424 176.600 0.044 0.000 1.151 563 E CA -1.214 55.214 56.400 0.046 0.000 0.958 563 E CB -0.067 29.650 29.700 0.030 0.000 0.968 563 E HN 0.508 nan 8.360 nan 0.000 0.451 572 S N 0.974 116.752 115.700 0.131 0.000 2.648 572 S HA 0.769 5.239 4.470 0.001 0.000 0.305 572 S C -1.084 173.602 174.600 0.144 0.000 1.094 572 S CA -0.655 57.635 58.200 0.150 0.000 0.983 572 S CB 0.980 64.217 63.200 0.062 0.000 1.101 572 S HN 0.497 nan 8.310 nan 0.000 0.514 573 H N 0.357 119.423 119.070 -0.006 0.000 3.240 573 H HA 0.348 4.905 4.556 0.001 0.000 0.326 573 H C -0.748 174.418 175.328 -0.270 0.000 1.015 573 H CA -0.287 55.696 56.048 -0.109 0.000 1.504 573 H CB 1.023 30.795 29.762 0.017 0.000 1.754 573 H HN 0.418 nan 8.280 nan 0.000 0.505 574 T N 4.115 118.477 114.554 -0.320 0.000 2.897 574 T HA 0.294 4.645 4.350 0.001 0.000 0.294 574 T C -0.100 174.177 174.700 -0.705 0.000 1.004 574 T CA -0.343 61.538 62.100 -0.366 0.000 1.106 574 T CB 0.422 69.159 68.868 -0.217 0.000 0.949 574 T HN 0.490 nan 8.240 nan 0.000 0.520 575 H N 0.950 119.747 119.070 -0.456 0.000 2.949 575 H HA 0.646 5.203 4.556 0.001 0.000 0.356 575 H C -0.360 174.661 175.328 -0.513 0.000 1.212 575 H CA -0.824 54.926 56.048 -0.497 0.000 1.136 575 H CB 2.053 31.401 29.762 -0.689 0.000 1.869 575 H HN 0.618 nan 8.280 nan 0.000 0.556 576 I N -0.922 119.615 120.570 -0.056 0.000 2.769 576 I HA 0.570 4.741 4.170 0.001 0.000 0.298 576 I C -1.383 174.867 176.117 0.221 0.000 1.128 576 I CA -1.038 60.298 61.300 0.061 0.000 1.031 576 I CB 2.855 40.902 38.000 0.079 0.000 1.235 576 I HN 0.579 nan 8.210 nan 0.000 0.423 577 Y N 1.561 121.915 120.300 0.090 0.000 2.581 577 Y HA 0.672 5.223 4.550 0.001 0.000 0.345 577 Y C -1.469 174.360 175.900 -0.118 0.000 1.036 577 Y CA -1.335 56.672 58.100 -0.154 0.000 1.042 577 Y CB 1.816 39.912 38.460 -0.607 0.000 1.289 577 Y HN 0.568 nan 8.280 nan 0.000 0.471 578 Q N 1.665 121.378 119.800 -0.145 0.000 2.331 578 Q HA 0.270 4.611 4.340 0.001 0.000 0.267 578 Q C -2.041 173.733 176.000 -0.377 0.000 1.006 578 Q CA -0.584 55.127 55.803 -0.154 0.000 0.818 578 Q CB 2.583 31.269 28.738 -0.086 0.000 1.276 578 Q HN 0.634 nan 8.270 nan 0.000 0.450 579 W N 1.677 122.796 121.300 -0.302 0.000 2.520 579 W HA 0.528 5.188 4.660 0.001 0.000 0.323 579 W C -0.039 176.359 176.519 -0.202 0.000 1.062 579 W CA -0.457 56.710 57.345 -0.295 0.000 1.215 579 W CB 1.385 30.621 29.460 -0.373 0.000 1.340 579 W HN 0.347 nan 8.180 nan 0.000 0.516 580 R N 1.956 122.470 120.500 0.023 0.000 2.621 580 R HA 0.495 4.836 4.340 0.001 0.000 0.292 580 R C -0.997 175.316 176.300 0.022 0.000 0.969 580 R CA -0.925 55.171 56.100 -0.008 0.000 0.887 580 R CB 2.316 32.591 30.300 -0.042 0.000 1.180 580 R HN 0.525 nan 8.270 nan 0.000 0.450 581 Q N 1.020 120.813 119.800 -0.012 0.000 2.340 581 Q HA 0.456 4.796 4.340 0.001 0.000 0.276 581 Q C -1.585 174.405 176.000 -0.016 0.000 1.048 581 Q CA -0.600 55.199 55.803 -0.007 0.000 0.832 581 Q CB 2.771 31.476 28.738 -0.056 0.000 1.373 581 Q HN 0.573 nan 8.270 nan 0.000 0.409 582 T N 3.759 118.325 114.554 0.020 0.000 2.881 582 T HA 0.532 4.882 4.350 0.001 0.000 0.291 582 T C -0.732 174.013 174.700 0.076 0.000 0.990 582 T CA -0.371 61.750 62.100 0.036 0.000 0.976 582 T CB 0.482 69.372 68.868 0.037 0.000 0.970 582 T HN 0.430 nan 8.240 nan 0.000 0.438 583 I N 3.131 123.751 120.570 0.084 0.000 2.362 583 I HA 0.387 4.558 4.170 0.001 0.000 0.289 583 I C 0.038 176.316 176.117 0.268 0.000 0.994 583 I CA -0.645 60.749 61.300 0.156 0.000 1.158 583 I CB 1.753 39.726 38.000 -0.045 0.000 1.315 583 I HN 0.487 nan 8.210 nan 0.000 0.451 584 T N 6.759 121.503 114.554 0.316 0.000 2.797 584 T HA 0.742 5.092 4.350 0.001 0.000 0.279 584 T C -0.548 174.387 174.700 0.392 0.000 0.991 584 T CA -0.417 61.813 62.100 0.217 0.000 0.979 584 T CB 1.093 70.034 68.868 0.123 0.000 0.943 584 T HN 0.467 nan 8.240 nan 0.000 0.444 585 F N -0.253 119.786 119.950 0.149 0.000 2.831 585 F HA 0.681 5.209 4.527 0.001 0.000 0.318 585 F C -1.252 174.613 175.800 0.107 0.000 1.174 585 F CA -1.587 56.507 58.000 0.156 0.000 0.918 585 F CB 1.408 40.493 39.000 0.141 0.000 1.364 585 F HN 0.497 nan 8.300 nan 0.000 0.475 586 Q N 0.256 120.220 119.800 0.273 0.000 2.337 586 Q HA 0.682 5.022 4.340 0.001 0.000 0.266 586 Q C -1.693 174.437 176.000 0.217 0.000 1.023 586 Q CA -0.832 55.051 55.803 0.133 0.000 0.829 586 Q CB 2.982 31.783 28.738 0.105 0.000 1.306 586 Q HN 0.744 nan 8.270 nan 0.000 0.449 587 E N 1.238 121.518 120.200 0.132 0.000 2.227 587 E HA 0.308 4.658 4.350 0.001 0.000 0.268 587 E C -0.632 176.013 176.600 0.075 0.000 0.907 587 E CA -0.910 55.575 56.400 0.142 0.000 0.786 587 E CB 2.214 32.015 29.700 0.168 0.000 1.191 587 E HN 0.738 nan 8.360 nan 0.000 0.411 596 A N 1.907 124.716 122.820 -0.018 0.000 2.609 596 A HA 0.214 4.535 4.320 0.001 0.000 0.235 596 A C 0.379 177.922 177.584 -0.069 0.000 1.092 596 A CA 0.349 52.382 52.037 -0.007 0.000 0.780 596 A CB 0.167 19.210 19.000 0.071 0.000 1.031 596 A HN 0.574 nan 8.150 nan 0.000 0.515 597 L N 1.234 122.369 121.223 -0.148 0.000 2.436 597 L HA 0.288 4.628 4.340 0.001 0.000 0.265 597 L C -1.876 174.942 176.870 -0.087 0.000 1.168 597 L CA -1.678 53.011 54.840 -0.251 0.000 0.815 597 L CB 0.098 41.800 42.059 -0.594 0.000 1.109 597 L HN 0.470 nan 8.230 nan 0.000 0.462 598 P HA 0.035 nan 4.420 nan 0.000 0.265 598 P C 0.182 177.597 177.300 0.192 0.000 1.193 598 P CA 0.155 63.272 63.100 0.029 0.000 0.765 598 P CB 0.705 32.395 31.700 -0.017 0.000 0.823 599 S N 0.168 116.003 115.700 0.224 0.000 2.442 599 S HA -0.033 4.437 4.470 0.001 0.000 0.236 599 S C 0.662 175.445 174.600 0.305 0.000 1.007 599 S CA 1.225 59.594 58.200 0.282 0.000 0.965 599 S CB -0.237 63.080 63.200 0.195 0.000 0.773 599 S HN 0.563 nan 8.310 nan 0.000 0.504 600 T N 1.709 116.426 114.554 0.271 0.000 2.971 600 T HA 0.457 4.807 4.350 0.001 0.000 0.304 600 T C -1.088 173.757 174.700 0.242 0.000 1.038 600 T CA -0.668 61.573 62.100 0.234 0.000 1.007 600 T CB 2.182 71.178 68.868 0.213 0.000 1.055 600 T HN 0.050 nan 8.240 nan 0.000 0.451 601 Q N 1.541 121.456 119.800 0.191 0.000 2.397 601 Q HA 0.512 4.853 4.340 0.001 0.000 0.275 601 Q C -1.087 174.956 176.000 0.072 0.000 1.090 601 Q CA -0.875 55.022 55.803 0.156 0.000 0.809 601 Q CB 3.166 32.048 28.738 0.240 0.000 1.362 601 Q HN 0.539 nan 8.270 nan 0.000 0.431 602 Q N 2.193 121.962 119.800 -0.051 0.000 2.322 602 Q HA 0.461 4.802 4.340 0.001 0.000 0.265 602 Q C -1.693 174.298 176.000 -0.016 0.000 0.985 602 Q CA -0.746 55.048 55.803 -0.015 0.000 0.849 602 Q CB 1.286 29.979 28.738 -0.075 0.000 1.274 602 Q HN 0.507 nan 8.270 nan 0.000 0.449 603 L N 2.969 124.247 121.223 0.092 0.000 2.282 603 L HA 0.457 4.798 4.340 0.001 0.000 0.288 603 L C -1.127 175.733 176.870 -0.017 0.000 1.033 603 L CA 0.291 55.162 54.840 0.052 0.000 0.807 603 L CB 1.831 44.006 42.059 0.192 0.000 1.209 603 L HN 0.535 nan 8.230 nan 0.000 0.423 604 S N 4.107 119.754 115.700 -0.089 0.000 2.438 604 S HA 0.640 5.111 4.470 0.001 0.000 0.316 604 S C -0.657 173.809 174.600 -0.223 0.000 1.084 604 S CA -0.548 57.567 58.200 -0.142 0.000 1.107 604 S CB 1.239 64.371 63.200 -0.114 0.000 0.981 604 S HN 0.414 nan 8.310 nan 0.000 0.466 605 V N 5.237 124.905 119.914 -0.409 0.000 2.459 605 V HA 0.592 4.713 4.120 0.001 0.000 0.295 605 V C -0.147 175.675 176.094 -0.454 0.000 1.029 605 V CA -0.676 61.306 62.300 -0.531 0.000 0.874 605 V CB 1.541 32.744 31.823 -1.033 0.000 0.985 605 V HN 0.969 nan 8.190 nan 0.000 0.438 606 D N 1.701 121.921 120.400 -0.299 0.000 2.664 606 D HA 0.275 4.916 4.640 0.001 0.000 0.292 606 D C -0.329 175.832 176.300 -0.232 0.000 1.214 606 D CA -0.627 53.234 54.000 -0.232 0.000 0.932 606 D CB 1.961 42.659 40.800 -0.170 0.000 1.420 606 D HN 0.389 nan 8.370 nan 0.000 0.471 607 S N -1.029 114.523 115.700 -0.246 0.000 3.628 607 S HA -0.100 4.370 4.470 0.001 0.000 0.373 607 S C -0.029 174.258 174.600 -0.521 0.000 0.968 607 S CA 0.349 58.342 58.200 -0.344 0.000 1.215 607 S CB -1.691 61.409 63.200 -0.166 0.000 0.912 607 S HN 0.494 nan 8.310 nan 0.000 0.495 608 V N 1.779 121.360 119.914 -0.556 0.000 2.465 608 V HA 0.639 4.759 4.120 0.001 0.000 0.279 608 V C 0.090 175.812 176.094 -0.620 0.000 1.045 608 V CA -0.005 62.046 62.300 -0.416 0.000 0.938 608 V CB 0.752 32.460 31.823 -0.191 0.000 0.986 608 V HN 0.450 nan 8.190 nan 0.000 0.467 609 F N 3.510 123.510 119.950 0.085 0.000 2.561 609 F HA 0.678 5.205 4.527 0.001 0.000 0.313 609 F C -0.237 175.663 175.800 0.168 0.000 1.126 609 F CA -1.052 57.023 58.000 0.125 0.000 0.918 609 F CB 2.333 41.407 39.000 0.123 0.000 1.199 609 F HN 0.397 nan 8.300 nan 0.000 0.444 610 V N 2.401 122.537 119.914 0.370 0.000 2.588 610 V HA 0.872 4.993 4.120 0.001 0.000 0.304 610 V C -1.222 175.007 176.094 0.225 0.000 1.042 610 V CA -0.787 61.708 62.300 0.324 0.000 0.877 610 V CB 1.805 33.860 31.823 0.387 0.000 0.996 610 V HN 0.720 nan 8.190 nan 0.000 0.425 611 L N 4.762 126.052 121.223 0.111 0.000 2.434 611 L HA 0.658 4.999 4.340 0.001 0.000 0.260 611 L C -1.570 175.315 176.870 0.025 0.000 0.983 611 L CA -0.669 54.217 54.840 0.077 0.000 0.820 611 L CB 2.565 44.652 42.059 0.047 0.000 1.361 611 L HN 0.826 nan 8.230 nan 0.000 0.410 612 Y N 2.449 122.677 120.300 -0.121 0.000 2.354 612 Y HA 0.401 4.951 4.550 0.001 0.000 0.330 612 Y C -1.023 174.747 175.900 -0.216 0.000 1.011 612 Y CA -0.819 57.130 58.100 -0.252 0.000 1.099 612 Y CB 1.624 39.810 38.460 -0.456 0.000 1.179 612 Y HN 0.567 nan 8.280 nan 0.000 0.442 613 N N 6.541 124.672 118.700 -0.949 0.000 2.469 613 N HA 0.139 4.879 4.740 0.001 0.000 0.253 613 N C 0.685 175.665 175.510 -0.884 0.000 0.970 613 N CA -0.105 52.540 53.050 -0.674 0.000 0.940 613 N CB 1.448 39.718 38.487 -0.363 0.000 1.128 613 N HN 0.998 nan 8.380 nan 0.000 0.503 614 K N 3.109 123.176 120.400 -0.556 0.000 2.103 614 K HA -0.186 4.134 4.320 0.001 0.000 0.207 614 K C 0.667 177.171 176.600 -0.159 0.000 1.048 614 K CA 1.609 57.746 56.287 -0.251 0.000 0.930 614 K CB 0.332 32.887 32.500 0.091 0.000 0.716 614 K HN 0.433 nan 8.250 nan 0.000 0.444 615 E N 0.902 121.019 120.200 -0.138 0.000 2.012 615 E HA -0.169 4.181 4.350 0.001 0.000 0.197 615 E C 1.914 178.448 176.600 -0.111 0.000 1.007 615 E CA 1.540 57.885 56.400 -0.091 0.000 0.816 615 E CB -0.080 29.575 29.700 -0.076 0.000 0.762 615 E HN 0.296 nan 8.360 nan 0.000 0.451 616 E N -0.061 120.045 120.200 -0.157 0.000 2.435 616 E HA 0.047 4.398 4.350 0.001 0.000 0.195 616 E C -0.109 176.394 176.600 -0.161 0.000 1.029 616 E CA 0.103 56.419 56.400 -0.140 0.000 0.865 616 E CB 0.088 29.706 29.700 -0.137 0.000 0.833 616 E HN 0.177 nan 8.360 nan 0.000 0.510 617 R N 0.230 120.576 120.500 -0.257 0.000 3.336 617 R HA -0.160 4.180 4.340 0.001 0.000 0.260 617 R C -0.523 175.683 176.300 -0.156 0.000 1.032 617 R CA 0.408 56.381 56.100 -0.212 0.000 0.693 617 R CB -2.235 28.030 30.300 -0.058 0.000 1.134 617 R HN 0.151 nan 8.270 nan 0.000 0.433 618 I N 1.016 121.424 120.570 -0.271 0.000 2.418 618 I HA 0.231 4.401 4.170 0.001 0.000 0.287 618 I C -0.229 175.817 176.117 -0.119 0.000 1.008 618 I CA -1.219 59.992 61.300 -0.148 0.000 1.104 618 I CB 1.572 39.494 38.000 -0.130 0.000 1.264 618 I HN -0.049 nan 8.210 nan 0.000 0.438 619 L N 8.008 129.207 121.223 -0.041 0.000 2.265 619 L HA 0.487 4.827 4.340 0.001 0.000 0.288 619 L C -0.373 176.345 176.870 -0.253 0.000 1.058 619 L CA 0.290 55.068 54.840 -0.102 0.000 0.809 619 L CB 0.266 42.224 42.059 -0.169 0.000 1.179 619 L HN 0.521 nan 8.230 nan 0.000 0.429 620 R N 4.793 125.116 120.500 -0.297 0.000 2.686 620 R HA 0.524 4.864 4.340 0.001 0.000 0.286 620 R C -1.687 174.451 176.300 -0.270 0.000 0.969 620 R CA -0.702 55.266 56.100 -0.219 0.000 0.898 620 R CB 2.014 32.295 30.300 -0.031 0.000 1.183 620 R HN 0.572 nan 8.270 nan 0.000 0.456 621 Y N 0.099 120.482 120.300 0.139 0.000 2.406 621 Y HA 0.631 5.182 4.550 0.001 0.000 0.340 621 Y C -0.302 175.672 175.900 0.125 0.000 0.975 621 Y CA -1.053 57.124 58.100 0.128 0.000 1.056 621 Y CB 2.581 41.100 38.460 0.099 0.000 1.210 621 Y HN 0.640 nan 8.280 nan 0.000 0.448 622 A N 4.062 127.044 122.820 0.270 0.000 2.422 622 A HA 0.947 5.267 4.320 0.001 0.000 0.302 622 A C -1.834 175.757 177.584 0.012 0.000 1.041 622 A CA -0.688 51.402 52.037 0.089 0.000 0.708 622 A CB 1.244 20.329 19.000 0.142 0.000 1.257 622 A HN 0.679 nan 8.150 nan 0.000 0.414 623 L N -1.017 120.143 121.223 -0.105 0.000 2.653 623 L HA 0.776 5.116 4.340 0.001 0.000 0.257 623 L C -0.365 176.422 176.870 -0.139 0.000 0.969 623 L CA -0.620 54.148 54.840 -0.121 0.000 0.869 623 L CB 1.123 43.128 42.059 -0.090 0.000 1.439 623 L HN 0.367 nan 8.230 nan 0.000 0.414 624 S N 1.028 116.644 115.700 -0.139 0.000 2.608 624 S HA 0.783 5.253 4.470 0.001 0.000 0.291 624 S C -0.756 173.780 174.600 -0.106 0.000 1.146 624 S CA -0.762 57.378 58.200 -0.101 0.000 1.043 624 S CB 0.987 64.131 63.200 -0.094 0.000 1.037 624 S HN 0.713 nan 8.310 nan 0.000 0.520 625 N N 0.515 119.176 118.700 -0.066 0.000 2.277 625 N HA 0.471 5.212 4.740 0.001 0.000 0.286 625 N C -1.670 173.800 175.510 -0.066 0.000 1.140 625 N CA -0.529 52.474 53.050 -0.079 0.000 0.799 625 N CB 2.210 40.660 38.487 -0.061 0.000 1.596 625 N HN 0.396 nan 8.380 nan 0.000 0.473 626 S N 1.058 116.706 115.700 -0.086 0.000 2.619 626 S HA 0.469 4.939 4.470 0.001 0.000 0.280 626 S C -1.047 173.488 174.600 -0.108 0.000 1.150 626 S CA -0.508 57.641 58.200 -0.085 0.000 0.978 626 S CB 1.512 64.668 63.200 -0.072 0.000 1.041 626 S HN 0.501 nan 8.310 nan 0.000 0.485 627 I N 3.151 123.646 120.570 -0.125 0.000 2.404 627 I HA 0.875 5.046 4.170 0.001 0.000 0.293 627 I C 0.367 176.366 176.117 -0.196 0.000 0.992 627 I CA 0.477 61.689 61.300 -0.146 0.000 1.149 627 I CB 1.004 38.901 38.000 -0.170 0.000 1.315 627 I HN 0.778 nan 8.210 nan 0.000 0.446 628 G N 7.007 115.583 108.800 -0.372 0.000 2.510 628 G HA2 0.454 4.414 3.960 0.001 0.000 0.277 628 G HA3 0.454 4.414 3.960 0.001 0.000 0.277 628 G C -3.250 170.908 174.900 -1.236 0.000 1.223 628 G CA -0.485 44.104 45.100 -0.852 0.000 0.887 628 G HN 0.420 nan 8.290 nan 0.000 0.485 629 P HA 0.541 nan 4.420 nan 0.000 0.292 629 P C -0.222 176.933 177.300 -0.242 0.000 1.300 629 P CA -0.476 62.271 63.100 -0.589 0.000 0.900 629 P CB 2.401 33.904 31.700 -0.329 0.000 1.139 630 V N 3.285 123.132 119.914 -0.113 0.000 2.673 630 V HA 0.065 4.185 4.120 0.001 0.000 0.303 630 V C 1.231 177.300 176.094 -0.041 0.000 1.046 630 V CA 0.689 62.956 62.300 -0.055 0.000 1.126 630 V CB -0.752 31.067 31.823 -0.007 0.000 0.934 630 V HN 0.583 nan 8.190 nan 0.000 0.487 631 R N 0.000 120.479 120.500 -0.034 0.000 2.786 631 R HA 0.000 4.340 4.340 0.001 0.000 0.208 631 R CA 0.000 56.087 56.100 -0.022 0.000 0.921 631 R CB 0.000 30.280 30.300 -0.033 0.000 0.687 631 R HN 0.000 nan 8.270 nan 0.000 0.535