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 3db1_1_B DATA FIRST_RESID 358 DATA SEQUENCE RRGILVIRHG ERVDQVFGKS WLQQCTTADG KYYRPDLNFP RSLPRRSNGI DATA SEQUENCE KDFENDPPLS SCGIFQARLA GEALLDSGVR VTAVFASPAL RCVQTAKHIL DATA SEQUENCE EELKLEKKLK IRVEPGIFEW MKWEASKATL TFLTLEELKE ANFNVDLDYR DATA SEQUENCE PALPRCSLMP AESYDQYVER CAVSMGQIIN TCPQDMGITL IVSHSSALDS DATA SEQUENCE CTRPLLGLPP RECGDFAQLV RKIPSLGMCF CEENREDGKW DLVNPPVKTL DATA SEQUENCE THGANSVFNW RNW 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 358 R HA 0.000 nan 4.340 nan 0.000 0.208 358 R C 0.000 176.287 176.300 -0.021 0.000 0.893 358 R CA 0.000 56.072 56.100 -0.047 0.000 0.921 358 R CB 0.000 30.248 30.300 -0.086 0.000 0.687 359 R N 0.325 120.785 120.500 -0.067 0.000 2.297 359 R HA 0.569 4.909 4.340 0.000 0.000 0.308 359 R C -0.623 175.702 176.300 0.041 0.000 1.029 359 R CA -0.099 56.002 56.100 0.002 0.000 0.929 359 R CB 1.345 31.635 30.300 -0.017 0.000 1.046 359 R HN 0.719 nan 8.270 nan 0.000 0.461 360 G N 3.862 112.777 108.800 0.191 0.000 2.563 360 G HA2 0.518 4.478 3.960 0.000 0.000 0.302 360 G HA3 0.518 4.478 3.960 0.000 0.000 0.302 360 G C -1.277 173.845 174.900 0.370 0.000 1.301 360 G CA -0.595 44.651 45.100 0.244 0.000 0.965 360 G HN 0.431 nan 8.290 nan 0.000 0.480 361 I N 1.501 122.254 120.570 0.305 0.000 2.389 361 I HA 0.328 4.498 4.170 0.000 0.000 0.288 361 I C -0.949 175.390 176.117 0.370 0.000 0.999 361 I CA -0.805 60.620 61.300 0.210 0.000 1.129 361 I CB 1.501 39.453 38.000 -0.081 0.000 1.288 361 I HN 0.241 nan 8.210 nan 0.000 0.444 362 L N 8.799 130.222 121.223 0.333 0.000 2.294 362 L HA 0.462 4.803 4.340 0.000 0.000 0.283 362 L C -0.489 176.454 176.870 0.122 0.000 1.015 362 L CA -0.382 54.618 54.840 0.268 0.000 0.831 362 L CB 1.382 43.483 42.059 0.068 0.000 1.217 362 L HN 0.245 nan 8.230 nan 0.000 0.420 363 V N 6.807 126.783 119.914 0.104 0.000 2.465 363 V HA 0.440 4.560 4.120 0.000 0.000 0.279 363 V C 0.242 176.359 176.094 0.038 0.000 1.045 363 V CA -0.241 62.093 62.300 0.056 0.000 0.938 363 V CB 1.235 33.086 31.823 0.045 0.000 0.986 363 V HN 0.575 nan 8.190 nan 0.000 0.467 364 I N 4.895 125.478 120.570 0.021 0.000 2.499 364 I HA 0.459 4.630 4.170 0.000 0.000 0.288 364 I C 0.092 176.193 176.117 -0.027 0.000 1.048 364 I CA -0.675 60.622 61.300 -0.006 0.000 1.062 364 I CB 1.809 39.806 38.000 -0.006 0.000 1.238 364 I HN 0.488 nan 8.210 nan 0.000 0.426 365 R N 4.536 124.996 120.500 -0.067 0.000 2.490 365 R HA 0.189 4.529 4.340 0.000 0.000 0.280 365 R C -0.337 175.861 176.300 -0.169 0.000 1.077 365 R CA -0.309 55.697 56.100 -0.157 0.000 1.065 365 R CB 0.652 30.832 30.300 -0.201 0.000 1.003 365 R HN 0.658 nan 8.270 nan 0.000 0.470 366 H N 0.190 119.229 119.070 -0.053 0.000 2.822 366 H HA 0.255 4.811 4.556 0.000 0.000 0.373 366 H C 0.663 175.980 175.328 -0.018 0.000 1.223 366 H CA 0.013 56.039 56.048 -0.037 0.000 1.436 366 H CB 0.073 29.802 29.762 -0.056 0.000 1.439 366 H HN 0.694 nan 8.280 nan 0.000 0.618 367 G N -0.261 108.653 108.800 0.189 0.000 2.653 367 G HA2 0.065 4.025 3.960 0.000 0.000 0.265 367 G HA3 0.065 4.025 3.960 0.000 0.000 0.265 367 G C -0.520 174.498 174.900 0.197 0.000 1.237 367 G CA -0.620 44.551 45.100 0.119 0.000 0.946 367 G HN 0.919 nan 8.290 nan 0.000 0.522 368 E N -0.123 120.140 120.200 0.104 0.000 2.652 368 E HA -0.015 4.335 4.350 0.000 0.000 0.255 368 E C 0.615 177.238 176.600 0.038 0.000 0.952 368 E CA 0.172 56.617 56.400 0.075 0.000 0.947 368 E CB 0.288 30.018 29.700 0.050 0.000 0.912 368 E HN 0.456 nan 8.360 nan 0.000 0.489 369 R N 2.439 122.940 120.500 0.002 0.000 2.540 369 R HA 0.215 4.555 4.340 0.000 0.000 0.287 369 R C 1.225 177.404 176.300 -0.203 0.000 0.980 369 R CA -0.409 55.627 56.100 -0.107 0.000 0.966 369 R CB 0.937 31.167 30.300 -0.117 0.000 1.106 369 R HN 0.379 nan 8.270 nan 0.000 0.480 370 V N -0.867 118.836 119.914 -0.352 0.000 2.380 370 V HA -0.303 3.817 4.120 0.000 0.000 0.251 370 V C 1.764 177.643 176.094 -0.358 0.000 1.063 370 V CA 2.061 64.104 62.300 -0.428 0.000 1.055 370 V CB -0.937 30.424 31.823 -0.770 0.000 0.657 370 V HN 0.963 nan 8.190 nan 0.000 0.455 371 D N 0.205 120.309 120.400 -0.493 0.000 2.264 371 D HA -0.265 4.375 4.640 0.000 0.000 0.208 371 D C 2.081 178.336 176.300 -0.074 0.000 0.966 371 D CA 1.508 55.376 54.000 -0.219 0.000 0.864 371 D CB -0.467 40.251 40.800 -0.137 0.000 0.933 371 D HN 0.620 nan 8.370 nan 0.000 0.499 372 Q N 0.039 119.772 119.800 -0.111 0.000 2.234 372 Q HA -0.096 4.244 4.340 0.000 0.000 0.206 372 Q C 1.773 177.688 176.000 -0.142 0.000 0.980 372 Q CA 1.094 56.843 55.803 -0.088 0.000 0.869 372 Q CB 0.297 28.992 28.738 -0.071 0.000 0.912 372 Q HN 0.238 nan 8.270 nan 0.000 0.436 373 V N -1.284 118.485 119.914 -0.241 0.000 2.690 373 V HA -0.026 4.094 4.120 0.000 0.000 0.240 373 V C 0.964 176.750 176.094 -0.514 0.000 1.078 373 V CA 0.941 62.956 62.300 -0.476 0.000 1.102 373 V CB -0.056 31.286 31.823 -0.801 0.000 0.800 373 V HN 0.259 nan 8.190 nan 0.000 0.479 374 F N 0.631 120.562 119.950 -0.032 0.000 2.695 374 F HA 0.622 5.149 4.527 0.000 0.000 0.303 374 F C 1.337 177.233 175.800 0.160 0.000 1.091 374 F CA 0.468 58.521 58.000 0.089 0.000 1.300 374 F CB 0.029 39.127 39.000 0.162 0.000 1.071 374 F HN 0.270 nan 8.300 nan 0.000 0.578 375 G N 0.812 109.759 108.800 0.246 0.000 2.757 375 G HA2 -0.249 3.711 3.960 0.000 0.000 0.638 375 G HA3 -0.249 3.711 3.960 0.000 0.000 0.638 375 G C 0.509 175.617 174.900 0.347 0.000 1.344 375 G CA -0.365 44.869 45.100 0.222 0.000 0.855 375 G HN 0.233 nan 8.290 nan 0.000 0.537 376 K N 0.102 120.657 120.400 0.259 0.000 2.152 376 K HA -0.072 4.249 4.320 0.000 0.000 0.206 376 K C 2.797 179.527 176.600 0.217 0.000 1.048 376 K CA 2.019 58.469 56.287 0.272 0.000 0.933 376 K CB -0.239 32.352 32.500 0.151 0.000 0.721 376 K HN 0.783 nan 8.250 nan 0.000 0.447 377 S N 1.557 117.365 115.700 0.181 0.000 2.547 377 S HA -0.116 4.354 4.470 0.000 0.000 0.235 377 S C 1.711 176.374 174.600 0.106 0.000 0.980 377 S CA 0.248 58.509 58.200 0.101 0.000 0.941 377 S CB -0.817 62.448 63.200 0.108 0.000 0.763 377 S HN 0.563 nan 8.310 nan 0.000 0.532 378 W N 1.756 123.160 121.300 0.173 0.000 2.304 378 W HA -0.184 4.476 4.660 0.000 0.000 0.315 378 W C 1.583 178.228 176.519 0.210 0.000 1.233 378 W CA 0.621 58.109 57.345 0.240 0.000 1.261 378 W CB -1.177 28.426 29.460 0.239 0.000 1.150 378 W HN 0.312 nan 8.180 nan 0.000 0.494 379 L N 1.642 122.171 121.223 -1.157 0.000 2.083 379 L HA -0.239 4.101 4.340 0.000 0.000 0.209 379 L C 2.541 179.159 176.870 -0.421 0.000 1.083 379 L CA 2.301 56.447 54.840 -1.157 0.000 0.752 379 L CB -0.630 40.730 42.059 -1.165 0.000 0.899 379 L HN 0.091 nan 8.230 nan 0.000 0.433 380 Q N -0.393 119.252 119.800 -0.258 0.000 2.172 380 Q HA -0.175 4.165 4.340 0.000 0.000 0.200 380 Q C 2.116 178.063 176.000 -0.088 0.000 0.964 380 Q CA 1.304 57.033 55.803 -0.123 0.000 0.855 380 Q CB -0.139 28.558 28.738 -0.068 0.000 0.918 380 Q HN 0.572 nan 8.270 nan 0.000 0.444 381 Q N -0.980 118.772 119.800 -0.079 0.000 2.364 381 Q HA -0.068 4.272 4.340 0.000 0.000 0.207 381 Q C 1.428 177.179 176.000 -0.416 0.000 0.970 381 Q CA 1.257 56.986 55.803 -0.124 0.000 0.888 381 Q CB 0.080 28.800 28.738 -0.030 0.000 0.951 381 Q HN 0.605 nan 8.270 nan 0.000 0.469 382 C N -2.774 116.243 119.300 -0.471 0.000 3.243 382 C HA 0.350 4.810 4.460 0.000 0.000 0.286 382 C C 0.611 175.308 174.990 -0.489 0.000 1.373 382 C CA -0.852 57.617 59.018 -0.915 0.000 1.749 382 C CB -0.516 26.775 27.740 -0.747 0.000 2.313 382 C HN -0.055 nan 8.230 nan 0.000 0.644 383 T N 3.281 117.757 114.554 -0.131 0.000 2.767 383 T HA 0.502 4.852 4.350 0.000 0.000 0.284 383 T C 0.546 175.353 174.700 0.178 0.000 0.973 383 T CA 0.283 62.415 62.100 0.053 0.000 0.996 383 T CB 1.404 70.275 68.868 0.006 0.000 0.927 383 T HN 0.632 nan 8.240 nan 0.000 0.456 384 T N 0.683 115.353 114.554 0.192 0.000 2.802 384 T HA 0.394 4.744 4.350 0.000 0.000 0.305 384 T C 1.806 176.521 174.700 0.025 0.000 1.053 384 T CA -0.325 61.814 62.100 0.065 0.000 1.058 384 T CB 0.598 69.458 68.868 -0.014 0.000 0.988 384 T HN 0.570 nan 8.240 nan 0.000 0.539 385 A N 1.044 123.855 122.820 -0.015 0.000 1.883 385 A HA -0.138 4.182 4.320 0.000 0.000 0.217 385 A C 2.012 179.591 177.584 -0.008 0.000 1.186 385 A CA 2.223 54.251 52.037 -0.015 0.000 0.624 385 A CB -1.438 17.544 19.000 -0.030 0.000 0.822 385 A HN 1.073 nan 8.150 nan 0.000 0.444 386 D N -1.230 119.162 120.400 -0.013 0.000 2.230 386 D HA -0.075 4.565 4.640 0.000 0.000 0.189 386 D C 1.347 177.655 176.300 0.014 0.000 1.006 386 D CA 3.376 57.374 54.000 -0.003 0.000 0.853 386 D CB -0.373 40.422 40.800 -0.009 0.000 0.959 386 D HN 0.897 nan 8.370 nan 0.000 0.449 387 G N -1.344 107.474 108.800 0.029 0.000 2.240 387 G HA2 -0.119 3.841 3.960 0.000 0.000 0.181 387 G HA3 -0.119 3.841 3.960 0.000 0.000 0.181 387 G C 0.035 174.977 174.900 0.070 0.000 1.028 387 G CA 0.001 45.126 45.100 0.042 0.000 0.760 387 G HN 0.412 nan 8.290 nan 0.000 0.508 388 K N -0.464 119.987 120.400 0.085 0.000 2.185 388 K HA 0.600 4.920 4.320 0.000 0.000 0.240 388 K C -0.907 175.807 176.600 0.191 0.000 0.983 388 K CA -1.018 55.346 56.287 0.127 0.000 0.873 388 K CB 1.819 34.380 32.500 0.100 0.000 1.118 388 K HN 0.092 nan 8.250 nan 0.000 0.441 389 Y N 1.906 122.247 120.300 0.069 0.000 2.310 389 Y HA 0.249 4.799 4.550 0.000 0.000 0.326 389 Y C -0.908 175.056 175.900 0.107 0.000 1.151 389 Y CA -0.230 57.894 58.100 0.040 0.000 1.195 389 Y CB 0.515 38.976 38.460 0.002 0.000 1.210 389 Y HN 0.520 nan 8.280 nan 0.000 0.483 390 Y N 2.221 122.071 120.300 -0.750 0.000 2.655 390 Y HA 0.693 5.243 4.550 0.000 0.000 0.336 390 Y C -1.543 173.793 175.900 -0.941 0.000 1.154 390 Y CA -1.979 55.712 58.100 -0.682 0.000 1.055 390 Y CB 1.144 39.392 38.460 -0.353 0.000 1.295 390 Y HN 0.501 nan 8.280 nan 0.000 0.465 391 R N 2.589 122.737 120.500 -0.586 0.000 2.233 391 R HA 0.306 4.646 4.340 0.000 0.000 0.334 391 R C -2.178 173.824 176.300 -0.496 0.000 1.037 391 R CA -1.737 53.995 56.100 -0.613 0.000 0.920 391 R CB 0.933 31.113 30.300 -0.200 0.000 1.137 391 R HN 0.553 nan 8.270 nan 0.000 0.492 392 P HA -0.050 nan 4.420 nan 0.000 0.237 392 P C -0.397 176.782 177.300 -0.201 0.000 1.178 392 P CA 0.973 63.814 63.100 -0.431 0.000 0.766 392 P CB 0.459 31.782 31.700 -0.629 0.000 0.876 393 D N -0.907 119.405 120.400 -0.147 0.000 2.717 393 D HA 0.114 4.754 4.640 0.000 0.000 0.223 393 D C 0.852 177.281 176.300 0.215 0.000 1.240 393 D CA -0.552 53.532 54.000 0.141 0.000 0.801 393 D CB 1.362 42.360 40.800 0.331 0.000 1.556 393 D HN -0.253 nan 8.370 nan 0.000 0.462 394 L N 2.159 123.498 121.223 0.192 0.000 2.362 394 L HA -0.070 4.270 4.340 0.000 0.000 0.219 394 L C 1.888 178.875 176.870 0.194 0.000 1.134 394 L CA 0.514 55.449 54.840 0.158 0.000 0.807 394 L CB -0.327 41.797 42.059 0.108 0.000 0.927 394 L HN 0.350 nan 8.230 nan 0.000 0.447 395 N N 0.274 119.139 118.700 0.275 0.000 2.309 395 N HA -0.108 4.632 4.740 0.000 0.000 0.182 395 N C 0.358 175.971 175.510 0.172 0.000 1.018 395 N CA 0.389 53.581 53.050 0.237 0.000 0.876 395 N CB -0.068 38.601 38.487 0.302 0.000 0.972 395 N HN -0.007 nan 8.380 nan 0.000 0.434 396 F N 1.963 121.955 119.950 0.070 0.000 2.563 396 F HA 0.144 4.671 4.527 0.000 0.000 0.363 396 F C -1.404 174.452 175.800 0.093 0.000 1.123 396 F CA -1.699 56.323 58.000 0.036 0.000 1.307 396 F CB -0.058 38.892 39.000 -0.082 0.000 1.115 396 F HN 0.065 nan 8.300 nan 0.000 0.592 397 P HA 0.045 nan 4.420 nan 0.000 0.270 397 P C 0.480 177.939 177.300 0.265 0.000 1.223 397 P CA -0.292 62.928 63.100 0.199 0.000 0.785 397 P CB 0.666 32.434 31.700 0.115 0.000 0.923 398 R N 0.396 121.004 120.500 0.180 0.000 2.096 398 R HA -0.068 4.272 4.340 0.000 0.000 0.240 398 R C 1.090 177.538 176.300 0.247 0.000 1.139 398 R CA 1.684 57.889 56.100 0.175 0.000 0.952 398 R CB -1.015 29.354 30.300 0.115 0.000 0.854 398 R HN 0.782 nan 8.270 nan 0.000 0.436 399 S N -1.413 114.391 115.700 0.174 0.000 2.596 399 S HA 0.531 5.001 4.470 0.000 0.000 0.270 399 S C -0.545 173.966 174.600 -0.147 0.000 1.155 399 S CA -1.088 57.161 58.200 0.083 0.000 0.827 399 S CB 1.757 65.011 63.200 0.091 0.000 1.130 399 S HN 0.040 nan 8.310 nan 0.000 0.467 400 L N 1.895 122.891 121.223 -0.378 0.000 2.343 400 L HA 0.599 4.939 4.340 0.000 0.000 0.275 400 L C -1.916 174.928 176.870 -0.042 0.000 1.056 400 L CA -2.049 52.558 54.840 -0.389 0.000 0.804 400 L CB 0.890 42.457 42.059 -0.821 0.000 1.203 400 L HN 0.593 nan 8.230 nan 0.000 0.440 401 P HA 0.168 nan 4.420 nan 0.000 0.274 401 P C -0.948 176.505 177.300 0.255 0.000 1.237 401 P CA -0.685 62.551 63.100 0.227 0.000 0.793 401 P CB 0.546 32.422 31.700 0.293 0.000 0.977 402 R N 1.966 122.571 120.500 0.175 0.000 2.458 402 R HA 0.195 4.536 4.340 0.000 0.000 0.303 402 R C 0.627 176.990 176.300 0.106 0.000 1.013 402 R CA 0.359 56.540 56.100 0.135 0.000 1.026 402 R CB -0.315 30.042 30.300 0.096 0.000 0.948 402 R HN 0.575 nan 8.270 nan 0.000 0.417 403 R N 0.990 121.540 120.500 0.083 0.000 2.621 403 R HA 0.244 4.584 4.340 0.000 0.000 0.284 403 R C -0.612 175.667 176.300 -0.035 0.000 0.998 403 R CA -0.387 55.698 56.100 -0.025 0.000 0.895 403 R CB 1.620 31.805 30.300 -0.192 0.000 1.195 403 R HN 0.572 nan 8.270 nan 0.000 0.450 404 S N 2.872 118.538 115.700 -0.057 0.000 2.563 404 S HA 0.029 4.499 4.470 0.000 0.000 0.284 404 S C 0.269 174.831 174.600 -0.064 0.000 1.331 404 S CA 0.130 58.302 58.200 -0.047 0.000 1.047 404 S CB 0.285 63.456 63.200 -0.049 0.000 0.859 404 S HN 0.893 nan 8.310 nan 0.000 0.514 405 N N 0.495 119.172 118.700 -0.038 0.000 2.828 405 N HA -0.257 4.483 4.740 0.000 0.000 0.248 405 N C 0.852 176.353 175.510 -0.015 0.000 1.044 405 N CA 1.063 54.093 53.050 -0.034 0.000 0.851 405 N CB -1.591 36.862 38.487 -0.057 0.000 1.136 405 N HN 1.040 nan 8.380 nan 0.000 0.572 406 G N 1.054 109.856 108.800 0.003 0.000 4.026 406 G HA2 -0.390 3.571 3.960 0.000 0.000 0.309 406 G HA3 -0.390 3.571 3.960 0.000 0.000 0.309 406 G C 0.638 175.596 174.900 0.097 0.000 1.411 406 G CA 0.881 46.010 45.100 0.049 0.000 1.037 406 G HN 0.546 nan 8.290 nan 0.000 0.687 407 I N 1.056 121.694 120.570 0.114 0.000 4.706 407 I HA 0.232 4.403 4.170 0.000 0.000 0.321 407 I C 2.451 178.685 176.117 0.195 0.000 1.249 407 I CA 1.159 62.615 61.300 0.260 0.000 1.321 407 I CB -0.060 38.058 38.000 0.196 0.000 1.342 407 I HN 0.526 nan 8.210 nan 0.000 0.463 408 K N 0.146 120.582 120.400 0.060 0.000 2.286 408 K HA -0.203 4.117 4.320 0.000 0.000 0.203 408 K C 0.723 177.321 176.600 -0.003 0.000 1.045 408 K CA 2.140 58.437 56.287 0.017 0.000 0.935 408 K CB -0.411 32.084 32.500 -0.008 0.000 0.737 408 K HN 0.270 nan 8.250 nan 0.000 0.460 409 D N 0.168 120.521 120.400 -0.078 0.000 2.317 409 D HA 0.006 4.646 4.640 0.000 0.000 0.211 409 D C 1.016 177.248 176.300 -0.113 0.000 0.966 409 D CA 0.565 54.472 54.000 -0.154 0.000 0.876 409 D CB -0.082 40.558 40.800 -0.266 0.000 0.927 409 D HN 0.198 nan 8.370 nan 0.000 0.519 410 F N 1.016 121.026 119.950 0.100 0.000 2.365 410 F HA -0.031 4.497 4.527 0.000 0.000 0.300 410 F C 2.230 178.248 175.800 0.364 0.000 1.090 410 F CA 0.649 58.797 58.000 0.247 0.000 1.408 410 F CB -0.266 38.950 39.000 0.360 0.000 1.060 410 F HN -0.014 nan 8.300 nan 0.000 0.534 411 E N 0.435 120.837 120.200 0.337 0.000 2.070 411 E HA -0.242 4.109 4.350 0.000 0.000 0.197 411 E C 1.652 178.439 176.600 0.312 0.000 1.004 411 E CA 1.626 58.191 56.400 0.275 0.000 0.805 411 E CB -0.064 29.680 29.700 0.073 0.000 0.744 411 E HN 0.320 nan 8.360 nan 0.000 0.451 412 N N 0.090 118.902 118.700 0.186 0.000 2.353 412 N HA -0.042 4.698 4.740 0.000 0.000 0.185 412 N C -0.409 175.195 175.510 0.157 0.000 1.098 412 N CA 0.451 53.585 53.050 0.139 0.000 0.872 412 N CB 0.586 39.097 38.487 0.040 0.000 0.970 412 N HN 0.066 nan 8.380 nan 0.000 0.467 413 D N 1.007 121.524 120.400 0.196 0.000 2.552 413 D HA 0.203 4.843 4.640 0.000 0.000 0.285 413 D C -2.687 173.797 176.300 0.308 0.000 1.206 413 D CA -1.868 52.260 54.000 0.212 0.000 0.826 413 D CB 1.423 42.291 40.800 0.112 0.000 1.179 413 D HN -0.004 nan 8.370 nan 0.000 0.508 414 P HA 0.354 nan 4.420 nan 0.000 0.276 414 P C -2.743 174.583 177.300 0.043 0.000 1.244 414 P CA -1.395 61.799 63.100 0.156 0.000 0.801 414 P CB 0.974 32.597 31.700 -0.129 0.000 1.006 415 P HA 0.305 nan 4.420 nan 0.000 0.280 415 P C -0.121 177.111 177.300 -0.113 0.000 1.272 415 P CA -0.615 62.459 63.100 -0.043 0.000 0.819 415 P CB 0.904 32.563 31.700 -0.068 0.000 1.122 416 L N 0.617 121.829 121.223 -0.018 0.000 2.461 416 L HA 0.092 4.433 4.340 0.000 0.000 0.272 416 L C 1.541 178.382 176.870 -0.048 0.000 1.197 416 L CA 0.026 54.859 54.840 -0.010 0.000 0.836 416 L CB 0.066 42.166 42.059 0.068 0.000 1.105 416 L HN 0.522 nan 8.230 nan 0.000 0.477 417 S N 0.972 116.639 115.700 -0.055 0.000 2.634 417 S HA 0.152 4.622 4.470 0.000 0.000 0.261 417 S C 1.118 175.725 174.600 0.013 0.000 1.271 417 S CA -0.484 57.690 58.200 -0.043 0.000 0.985 417 S CB 1.352 64.529 63.200 -0.037 0.000 0.968 417 S HN 0.598 nan 8.310 nan 0.000 0.568 418 S N -0.120 115.604 115.700 0.040 0.000 2.359 418 S HA -0.153 4.317 4.470 0.000 0.000 0.224 418 S C 2.090 176.732 174.600 0.069 0.000 1.035 418 S CA 1.198 59.427 58.200 0.048 0.000 1.018 418 S CB -1.063 62.172 63.200 0.059 0.000 0.876 418 S HN 0.794 nan 8.310 nan 0.000 0.448 419 C N 1.865 121.215 119.300 0.083 0.000 2.376 419 C HA -0.127 4.333 4.460 0.000 0.000 0.275 419 C C 2.937 178.040 174.990 0.188 0.000 1.200 419 C CA 1.122 60.241 59.018 0.168 0.000 1.756 419 C CB -1.739 26.073 27.740 0.120 0.000 2.050 419 C HN 0.689 nan 8.230 nan 0.000 0.460 420 G N 0.303 109.159 108.800 0.093 0.000 2.574 420 G HA2 -0.290 3.670 3.960 0.000 0.000 0.220 420 G HA3 -0.290 3.670 3.960 0.000 0.000 0.220 420 G C 1.464 176.372 174.900 0.014 0.000 1.173 420 G CA 1.543 46.678 45.100 0.058 0.000 0.772 420 G HN 0.621 nan 8.290 nan 0.000 0.585 421 I N -0.065 120.490 120.570 -0.025 0.000 2.226 421 I HA -0.092 4.079 4.170 0.000 0.000 0.245 421 I C 2.437 178.480 176.117 -0.123 0.000 1.100 421 I CA 1.167 62.349 61.300 -0.196 0.000 1.374 421 I CB -0.333 37.484 38.000 -0.305 0.000 1.057 421 I HN 0.238 nan 8.210 nan 0.000 0.413 422 F N 2.105 121.982 119.950 -0.122 0.000 2.065 422 F HA -0.331 4.197 4.527 0.000 0.000 0.298 422 F C 2.516 178.286 175.800 -0.050 0.000 1.112 422 F CA 1.905 59.853 58.000 -0.087 0.000 1.212 422 F CB -0.847 38.103 39.000 -0.084 0.000 0.975 422 F HN 0.071 nan 8.300 nan 0.000 0.476 423 Q N 0.558 120.013 119.800 -0.575 0.000 2.077 423 Q HA -0.220 4.120 4.340 0.000 0.000 0.206 423 Q C 2.523 178.339 176.000 -0.306 0.000 0.989 423 Q CA 2.042 57.514 55.803 -0.552 0.000 0.853 423 Q CB -0.719 27.899 28.738 -0.200 0.000 0.907 423 Q HN 0.606 nan 8.270 nan 0.000 0.418 424 A N 1.171 123.897 122.820 -0.158 0.000 1.902 424 A HA -0.187 4.133 4.320 0.000 0.000 0.217 424 A C 2.027 179.570 177.584 -0.068 0.000 1.181 424 A CA 1.276 53.277 52.037 -0.060 0.000 0.623 424 A CB -0.365 18.666 19.000 0.051 0.000 0.818 424 A HN 0.201 nan 8.150 nan 0.000 0.443 425 R N -1.262 119.179 120.500 -0.099 0.000 2.075 425 R HA -0.077 4.263 4.340 0.000 0.000 0.232 425 R C 2.113 178.360 176.300 -0.088 0.000 1.126 425 R CA 1.333 57.401 56.100 -0.054 0.000 0.963 425 R CB -0.679 29.600 30.300 -0.034 0.000 0.858 425 R HN 0.471 nan 8.270 nan 0.000 0.435 426 L N 1.065 122.171 121.223 -0.196 0.000 2.012 426 L HA -0.150 4.190 4.340 0.000 0.000 0.210 426 L C 2.361 179.156 176.870 -0.125 0.000 1.073 426 L CA 2.008 56.736 54.840 -0.186 0.000 0.748 426 L CB -0.710 41.113 42.059 -0.393 0.000 0.891 426 L HN 0.142 nan 8.230 nan 0.000 0.431 427 A N -0.668 122.069 122.820 -0.138 0.000 1.883 427 A HA -0.132 4.188 4.320 0.000 0.000 0.217 427 A C 2.358 179.904 177.584 -0.063 0.000 1.186 427 A CA 1.807 53.788 52.037 -0.094 0.000 0.624 427 A CB -1.670 17.276 19.000 -0.091 0.000 0.822 427 A HN 0.536 nan 8.150 nan 0.000 0.444 428 G N -0.527 108.245 108.800 -0.047 0.000 2.514 428 G HA2 -0.340 3.620 3.960 0.000 0.000 0.217 428 G HA3 -0.340 3.620 3.960 0.000 0.000 0.217 428 G C 1.469 176.352 174.900 -0.027 0.000 1.198 428 G CA 1.226 46.310 45.100 -0.026 0.000 0.780 428 G HN 0.685 nan 8.290 nan 0.000 0.565 429 E N 0.557 120.742 120.200 -0.025 0.000 2.147 429 E HA -0.160 4.190 4.350 0.000 0.000 0.199 429 E C 2.657 179.244 176.600 -0.023 0.000 1.005 429 E CA 1.230 57.619 56.400 -0.018 0.000 0.810 429 E CB -0.273 29.419 29.700 -0.012 0.000 0.736 429 E HN 0.385 nan 8.360 nan 0.000 0.460 430 A N 0.592 123.391 122.820 -0.035 0.000 1.968 430 A HA -0.042 4.278 4.320 0.000 0.000 0.217 430 A C 2.153 179.713 177.584 -0.041 0.000 1.169 430 A CA 0.600 52.615 52.037 -0.036 0.000 0.638 430 A CB -0.365 18.608 19.000 -0.045 0.000 0.812 430 A HN 0.285 nan 8.150 nan 0.000 0.446 431 L N -1.056 120.139 121.223 -0.048 0.000 2.027 431 L HA -0.162 4.178 4.340 0.000 0.000 0.206 431 L C 2.535 179.385 176.870 -0.034 0.000 1.074 431 L CA 1.164 55.973 54.840 -0.052 0.000 0.745 431 L CB -0.515 41.511 42.059 -0.055 0.000 0.898 431 L HN 0.462 nan 8.230 nan 0.000 0.433 432 L N 0.220 121.429 121.223 -0.024 0.000 1.990 432 L HA -0.301 4.039 4.340 0.000 0.000 0.213 432 L C 2.034 178.896 176.870 -0.013 0.000 1.072 432 L CA 2.072 56.903 54.840 -0.015 0.000 0.755 432 L CB -0.631 41.422 42.059 -0.010 0.000 0.889 432 L HN 0.222 nan 8.230 nan 0.000 0.432 433 D N -0.940 119.452 120.400 -0.014 0.000 2.182 433 D HA -0.163 4.477 4.640 0.000 0.000 0.201 433 D C 2.424 178.717 176.300 -0.012 0.000 0.986 433 D CA 1.428 55.421 54.000 -0.011 0.000 0.847 433 D CB -0.270 40.524 40.800 -0.010 0.000 0.942 433 D HN 0.596 nan 8.370 nan 0.000 0.467 434 S N -0.925 114.763 115.700 -0.020 0.000 2.474 434 S HA 0.036 4.507 4.470 0.000 0.000 0.235 434 S C 1.927 176.520 174.600 -0.012 0.000 0.997 434 S CA 1.242 59.429 58.200 -0.021 0.000 0.949 434 S CB -0.114 63.062 63.200 -0.040 0.000 0.766 434 S HN 0.364 nan 8.310 nan 0.000 0.517 435 G N 0.550 109.345 108.800 -0.009 0.000 2.199 435 G HA2 -0.303 3.657 3.960 0.000 0.000 0.254 435 G HA3 -0.303 3.657 3.960 0.000 0.000 0.254 435 G C 0.351 175.252 174.900 0.002 0.000 0.982 435 G CA 0.375 45.474 45.100 -0.002 0.000 0.632 435 G HN 1.669 nan 8.290 nan 0.000 0.529 436 V N -1.435 118.477 119.914 -0.004 0.000 3.139 436 V HA 0.612 4.732 4.120 0.000 0.000 0.307 436 V C 0.754 176.855 176.094 0.010 0.000 1.095 436 V CA 0.330 62.633 62.300 0.005 0.000 1.160 436 V CB 1.113 32.928 31.823 -0.015 0.000 1.003 436 V HN 0.594 nan 8.190 nan 0.000 0.489 437 R N 2.175 122.691 120.500 0.028 0.000 2.246 437 R HA 0.647 4.987 4.340 0.000 0.000 0.332 437 R C -1.374 174.950 176.300 0.040 0.000 0.974 437 R CA -0.568 55.549 56.100 0.030 0.000 0.837 437 R CB 1.447 31.768 30.300 0.035 0.000 1.145 437 R HN 0.790 nan 8.270 nan 0.000 0.467 438 V N 4.287 124.217 119.914 0.028 0.000 2.407 438 V HA 0.199 4.319 4.120 0.000 0.000 0.278 438 V C 1.151 177.266 176.094 0.035 0.000 1.037 438 V CA -0.285 62.037 62.300 0.036 0.000 0.900 438 V CB 1.441 33.275 31.823 0.018 0.000 0.983 438 V HN 1.009 nan 8.190 nan 0.000 0.459 439 T N 0.509 115.094 114.554 0.053 0.000 2.971 439 T HA 0.623 4.973 4.350 0.000 0.000 0.252 439 T C 0.368 175.087 174.700 0.032 0.000 1.022 439 T CA 0.510 62.637 62.100 0.046 0.000 0.980 439 T CB 0.600 69.507 68.868 0.065 0.000 1.044 439 T HN 1.076 nan 8.240 nan 0.000 0.501 440 A N 0.816 123.660 122.820 0.040 0.000 2.608 440 A HA 0.725 5.045 4.320 0.000 0.000 0.292 440 A C -1.331 176.250 177.584 -0.005 0.000 1.066 440 A CA -0.466 51.563 52.037 -0.013 0.000 0.676 440 A CB 1.636 20.667 19.000 0.051 0.000 1.277 440 A HN 1.159 nan 8.150 nan 0.000 0.413 441 V N -0.963 118.859 119.914 -0.153 0.000 2.686 441 V HA 0.938 5.058 4.120 0.000 0.000 0.306 441 V C -1.529 174.393 176.094 -0.287 0.000 1.065 441 V CA -0.807 61.444 62.300 -0.082 0.000 0.894 441 V CB 1.098 32.891 31.823 -0.051 0.000 1.004 441 V HN 0.801 nan 8.190 nan 0.000 0.424 442 F N 3.203 123.100 119.950 -0.089 0.000 2.538 442 F HA 0.994 5.521 4.527 0.000 0.000 0.325 442 F C 0.530 176.292 175.800 -0.065 0.000 1.066 442 F CA -0.047 57.877 58.000 -0.126 0.000 0.946 442 F CB 2.390 41.316 39.000 -0.123 0.000 1.199 442 F HN 1.012 nan 8.300 nan 0.000 0.473 443 A N 0.842 123.733 122.820 0.118 0.000 2.549 443 A HA 0.611 4.931 4.320 0.000 0.000 0.297 443 A C -0.642 176.991 177.584 0.082 0.000 1.061 443 A CA -0.753 51.331 52.037 0.079 0.000 0.690 443 A CB 1.442 20.463 19.000 0.035 0.000 1.287 443 A HN 0.713 nan 8.150 nan 0.000 0.402 444 S N 1.908 117.669 115.700 0.101 0.000 2.568 444 S HA 0.305 4.775 4.470 0.000 0.000 0.282 444 S C -1.080 173.551 174.600 0.051 0.000 1.338 444 S CA -0.358 57.945 58.200 0.170 0.000 1.045 444 S CB 0.502 63.899 63.200 0.328 0.000 0.873 444 S HN 0.497 nan 8.310 nan 0.000 0.516 445 P HA 0.058 nan 4.420 nan 0.000 0.228 445 P C 0.296 177.458 177.300 -0.230 0.000 1.151 445 P CA 0.509 63.370 63.100 -0.399 0.000 0.770 445 P CB -0.431 30.641 31.700 -1.046 0.000 0.786 446 A N 0.393 123.279 122.820 0.110 0.000 2.511 446 A HA 0.040 4.360 4.320 0.000 0.000 0.242 446 A C 1.339 179.031 177.584 0.180 0.000 1.069 446 A CA -0.337 51.935 52.037 0.391 0.000 0.763 446 A CB -0.247 19.133 19.000 0.632 0.000 1.001 446 A HN 0.094 nan 8.150 nan 0.000 0.498 447 L N 3.035 124.367 121.223 0.182 0.000 2.079 447 L HA -0.204 4.136 4.340 0.000 0.000 0.210 447 L C 2.685 179.597 176.870 0.070 0.000 1.081 447 L CA 2.580 57.471 54.840 0.084 0.000 0.752 447 L CB -0.592 41.549 42.059 0.137 0.000 0.896 447 L HN 0.889 nan 8.230 nan 0.000 0.433 448 R N -1.646 118.876 120.500 0.037 0.000 2.120 448 R HA -0.148 4.192 4.340 0.000 0.000 0.234 448 R C 2.149 178.455 176.300 0.010 0.000 1.123 448 R CA 1.671 57.749 56.100 -0.037 0.000 0.975 448 R CB -1.712 28.423 30.300 -0.276 0.000 0.866 448 R HN 0.412 nan 8.270 nan 0.000 0.446 449 C N 0.777 120.079 119.300 0.002 0.000 2.476 449 C HA 0.050 4.511 4.460 0.000 0.000 0.278 449 C C 2.836 177.866 174.990 0.067 0.000 1.274 449 C CA 0.253 59.289 59.018 0.031 0.000 1.713 449 C CB -0.413 27.314 27.740 -0.022 0.000 2.039 449 C HN 0.350 nan 8.230 nan 0.000 0.484 450 V N 0.857 120.800 119.914 0.049 0.000 2.332 450 V HA -0.287 3.833 4.120 0.000 0.000 0.248 450 V C 2.455 178.676 176.094 0.210 0.000 1.055 450 V CA 1.900 64.235 62.300 0.058 0.000 1.038 450 V CB -0.941 30.816 31.823 -0.110 0.000 0.651 450 V HN 0.619 nan 8.190 nan 0.000 0.450 451 Q N -0.304 119.641 119.800 0.242 0.000 2.050 451 Q HA -0.185 4.155 4.340 0.000 0.000 0.202 451 Q C 2.414 178.544 176.000 0.217 0.000 0.980 451 Q CA 2.142 58.147 55.803 0.336 0.000 0.840 451 Q CB -0.418 28.513 28.738 0.321 0.000 0.898 451 Q HN 0.651 nan 8.270 nan 0.000 0.424 452 T N 1.048 115.723 114.554 0.201 0.000 2.684 452 T HA -0.193 4.157 4.350 0.000 0.000 0.267 452 T C 1.938 176.707 174.700 0.116 0.000 1.036 452 T CA 1.290 63.498 62.100 0.180 0.000 1.148 452 T CB -0.418 68.534 68.868 0.140 0.000 0.863 452 T HN 0.417 nan 8.240 nan 0.000 0.436 453 A N 1.796 124.669 122.820 0.087 0.000 1.892 453 A HA -0.235 4.085 4.320 0.000 0.000 0.218 453 A C 2.219 179.814 177.584 0.018 0.000 1.188 453 A CA 2.272 54.340 52.037 0.051 0.000 0.631 453 A CB -0.678 18.352 19.000 0.051 0.000 0.822 453 A HN 0.509 nan 8.150 nan 0.000 0.447 454 K N -1.326 119.070 120.400 -0.007 0.000 1.991 454 K HA -0.245 4.075 4.320 0.000 0.000 0.212 454 K C 2.049 178.536 176.600 -0.189 0.000 1.049 454 K CA 1.800 57.991 56.287 -0.160 0.000 0.932 454 K CB -0.397 31.886 32.500 -0.361 0.000 0.717 454 K HN 0.671 nan 8.250 nan 0.000 0.441 455 H N 0.553 119.616 119.070 -0.011 0.000 2.387 455 H HA -0.091 4.466 4.556 0.000 0.000 0.299 455 H C 2.331 177.647 175.328 -0.021 0.000 1.090 455 H CA 1.561 57.597 56.048 -0.021 0.000 1.332 455 H CB -0.275 29.483 29.762 -0.007 0.000 1.386 455 H HN 0.263 nan 8.280 nan 0.000 0.516 456 I N 0.710 121.334 120.570 0.090 0.000 2.118 456 I HA -0.309 3.861 4.170 0.000 0.000 0.241 456 I C 2.530 178.653 176.117 0.011 0.000 1.070 456 I CA 1.196 62.516 61.300 0.034 0.000 1.327 456 I CB -0.374 37.638 38.000 0.019 0.000 1.034 456 I HN 0.117 nan 8.210 nan 0.000 0.405 457 L N 0.217 121.437 121.223 -0.006 0.000 2.046 457 L HA -0.232 4.108 4.340 0.000 0.000 0.208 457 L C 2.517 179.375 176.870 -0.019 0.000 1.077 457 L CA 1.508 56.336 54.840 -0.020 0.000 0.747 457 L CB -0.613 41.424 42.059 -0.035 0.000 0.896 457 L HN 0.268 nan 8.230 nan 0.000 0.432 458 E N -0.313 119.874 120.200 -0.021 0.000 2.118 458 E HA -0.218 4.132 4.350 0.000 0.000 0.195 458 E C 2.078 178.682 176.600 0.006 0.000 0.992 458 E CA 1.051 57.445 56.400 -0.011 0.000 0.804 458 E CB 0.044 29.746 29.700 0.003 0.000 0.741 458 E HN 0.391 nan 8.360 nan 0.000 0.458 459 E N 0.144 120.354 120.200 0.017 0.000 2.285 459 E HA -0.101 4.249 4.350 0.000 0.000 0.194 459 E C 1.726 178.327 176.600 0.001 0.000 0.997 459 E CA 0.408 56.815 56.400 0.011 0.000 0.845 459 E CB 0.099 29.806 29.700 0.012 0.000 0.782 459 E HN 0.153 nan 8.360 nan 0.000 0.491 460 L N 0.586 121.807 121.223 -0.003 0.000 2.509 460 L HA 0.079 4.419 4.340 0.000 0.000 0.222 460 L C 0.264 177.130 176.870 -0.007 0.000 1.123 460 L CA 0.789 55.624 54.840 -0.007 0.000 0.856 460 L CB -0.389 41.664 42.059 -0.010 0.000 0.985 460 L HN -0.008 nan 8.230 nan 0.000 0.456 461 K N -0.930 119.465 120.400 -0.007 0.000 3.161 461 K HA -0.191 4.130 4.320 0.000 0.000 0.270 461 K C 0.366 176.959 176.600 -0.012 0.000 1.115 461 K CA 0.436 56.718 56.287 -0.009 0.000 0.789 461 K CB -1.657 30.840 32.500 -0.005 0.000 1.256 461 K HN 0.265 nan 8.250 nan 0.000 0.492 462 L N -0.276 120.937 121.223 -0.016 0.000 3.135 462 L HA 0.049 4.389 4.340 0.000 0.000 0.279 462 L C 2.061 178.915 176.870 -0.028 0.000 1.200 462 L CA -0.392 54.436 54.840 -0.019 0.000 1.016 462 L CB 0.227 42.276 42.059 -0.016 0.000 1.391 462 L HN 0.233 nan 8.230 nan 0.000 0.588 463 E N 1.728 121.908 120.200 -0.034 0.000 2.219 463 E HA -0.255 4.095 4.350 0.000 0.000 0.198 463 E C 1.188 177.764 176.600 -0.041 0.000 0.998 463 E CA 1.495 57.866 56.400 -0.048 0.000 0.818 463 E CB -0.027 29.633 29.700 -0.067 0.000 0.741 463 E HN 0.512 nan 8.360 nan 0.000 0.477 464 K N 0.506 120.887 120.400 -0.031 0.000 2.168 464 K HA 0.055 4.375 4.320 0.000 0.000 0.201 464 K C 2.363 178.950 176.600 -0.021 0.000 1.049 464 K CA 0.547 56.820 56.287 -0.024 0.000 0.974 464 K CB 0.051 32.539 32.500 -0.019 0.000 0.792 464 K HN -0.011 nan 8.250 nan 0.000 0.463 465 K N 1.111 121.500 120.400 -0.020 0.000 2.026 465 K HA -0.048 4.273 4.320 0.000 0.000 0.208 465 K C 0.351 176.936 176.600 -0.024 0.000 1.048 465 K CA 0.888 57.165 56.287 -0.017 0.000 0.929 465 K CB 0.071 32.563 32.500 -0.013 0.000 0.713 465 K HN 0.008 nan 8.250 nan 0.000 0.439 466 L N 1.892 123.096 121.223 -0.032 0.000 2.322 466 L HA 0.318 4.658 4.340 0.000 0.000 0.279 466 L C -0.585 176.250 176.870 -0.060 0.000 1.036 466 L CA -0.830 53.981 54.840 -0.048 0.000 0.807 466 L CB 1.768 43.796 42.059 -0.052 0.000 1.226 466 L HN -0.044 nan 8.230 nan 0.000 0.433 467 K N 2.853 123.204 120.400 -0.082 0.000 2.159 467 K HA 0.548 4.868 4.320 0.000 0.000 0.266 467 K C -0.751 175.766 176.600 -0.140 0.000 0.975 467 K CA -0.481 55.756 56.287 -0.084 0.000 0.865 467 K CB 1.956 34.415 32.500 -0.069 0.000 1.087 467 K HN 0.394 nan 8.250 nan 0.000 0.446 468 I N 3.288 123.795 120.570 -0.105 0.000 2.471 468 I HA 0.084 4.254 4.170 0.000 0.000 0.286 468 I C 0.238 176.220 176.117 -0.225 0.000 1.079 468 I CA -0.092 61.122 61.300 -0.143 0.000 1.398 468 I CB 0.485 38.461 38.000 -0.041 0.000 1.403 468 I HN 0.310 nan 8.210 nan 0.000 0.530 469 R N 5.719 125.961 120.500 -0.430 0.000 2.204 469 R HA 0.382 4.722 4.340 0.000 0.000 0.341 469 R C -0.932 175.161 176.300 -0.344 0.000 1.035 469 R CA -0.658 55.075 56.100 -0.612 0.000 0.887 469 R CB 1.008 30.465 30.300 -1.405 0.000 1.114 469 R HN 0.374 nan 8.270 nan 0.000 0.473 470 V N 3.254 123.099 119.914 -0.115 0.000 2.439 470 V HA 0.013 4.133 4.120 0.000 0.000 0.271 470 V C 0.366 176.535 176.094 0.126 0.000 1.040 470 V CA 0.159 62.457 62.300 -0.003 0.000 1.002 470 V CB 0.888 32.701 31.823 -0.016 0.000 1.000 470 V HN 0.631 nan 8.190 nan 0.000 0.477 471 E N 8.234 128.519 120.200 0.142 0.000 2.489 471 E HA 0.402 4.753 4.350 0.000 0.000 0.232 471 E C -2.099 174.577 176.600 0.126 0.000 0.990 471 E CA -2.368 54.172 56.400 0.233 0.000 0.768 471 E CB 1.666 31.546 29.700 0.301 0.000 1.270 471 E HN 0.291 nan 8.360 nan 0.000 0.423 472 P HA -0.105 nan 4.420 nan 0.000 0.220 472 P C 1.153 178.522 177.300 0.114 0.000 1.144 472 P CA 1.370 64.474 63.100 0.007 0.000 0.800 472 P CB 0.313 31.982 31.700 -0.051 0.000 0.772 473 G N 0.419 109.280 108.800 0.103 0.000 2.479 473 G HA2 -0.201 3.759 3.960 0.000 0.000 0.220 473 G HA3 -0.201 3.759 3.960 0.000 0.000 0.220 473 G C 1.131 176.088 174.900 0.096 0.000 1.115 473 G CA 0.481 45.631 45.100 0.082 0.000 0.757 473 G HN 0.458 nan 8.290 nan 0.000 0.560 474 I N -2.978 117.679 120.570 0.145 0.000 3.889 474 I HA 0.503 4.673 4.170 0.000 0.000 0.332 474 I C 0.361 176.682 176.117 0.339 0.000 1.493 474 I CA -1.155 60.250 61.300 0.175 0.000 1.158 474 I CB -0.091 37.982 38.000 0.121 0.000 1.117 474 I HN -0.110 nan 8.210 nan 0.000 0.411 475 F N 2.816 122.878 119.950 0.187 0.000 2.435 475 F HA 0.327 4.854 4.527 0.000 0.000 0.316 475 F C 1.134 177.055 175.800 0.202 0.000 1.220 475 F CA -0.223 57.915 58.000 0.230 0.000 1.241 475 F CB 0.547 39.622 39.000 0.124 0.000 1.234 475 F HN 0.145 nan 8.300 nan 0.000 0.569 476 E N 2.305 121.666 120.200 -1.397 0.000 2.459 476 E HA -0.101 4.249 4.350 0.000 0.000 0.264 476 E C -1.237 175.115 176.600 -0.414 0.000 1.055 476 E CA -0.031 55.694 56.400 -1.126 0.000 0.957 476 E CB 0.107 28.842 29.700 -1.609 0.000 0.952 476 E HN 0.496 nan 8.360 nan 0.000 0.448 477 W N 6.545 127.452 121.300 -0.654 0.000 2.489 477 W HA -0.033 4.627 4.660 0.000 0.000 0.327 477 W C 0.477 176.748 176.519 -0.413 0.000 1.436 477 W CA -0.516 56.329 57.345 -0.834 0.000 1.315 477 W CB -0.011 28.533 29.460 -1.527 0.000 1.373 477 W HN 0.633 nan 8.180 nan 0.000 0.557 478 M N 4.895 124.543 119.600 0.081 0.000 2.255 478 M HA -0.272 4.208 4.480 0.000 0.000 0.259 478 M C 1.908 178.038 176.300 -0.283 0.000 1.071 478 M CA 1.846 57.161 55.300 0.025 0.000 1.074 478 M CB -1.279 31.412 32.600 0.152 0.000 1.384 478 M HN 0.540 nan 8.290 nan 0.000 0.415 479 K N -0.044 119.820 120.400 -0.893 0.000 2.152 479 K HA -0.175 4.145 4.320 0.000 0.000 0.206 479 K C 1.107 177.381 176.600 -0.544 0.000 1.048 479 K CA 1.262 56.942 56.287 -1.012 0.000 0.933 479 K CB -0.177 31.037 32.500 -2.143 0.000 0.721 479 K HN 0.367 nan 8.250 nan 0.000 0.447 480 W N 2.161 123.150 121.300 -0.519 0.000 3.305 480 W HA 0.327 4.987 4.660 0.000 0.000 0.392 480 W C -0.590 175.838 176.519 -0.152 0.000 1.121 480 W CA -0.519 56.652 57.345 -0.290 0.000 1.909 480 W CB -0.370 28.948 29.460 -0.237 0.000 1.065 480 W HN -0.015 nan 8.180 nan 0.000 0.714 481 E N -0.461 119.779 120.200 0.068 0.000 2.393 481 E HA 0.542 4.892 4.350 0.000 0.000 0.273 481 E C -0.515 176.135 176.600 0.083 0.000 0.918 481 E CA -0.835 55.634 56.400 0.115 0.000 0.773 481 E CB 1.963 31.796 29.700 0.223 0.000 1.275 481 E HN -0.209 nan 8.360 nan 0.000 0.451 482 A N 1.337 124.202 122.820 0.075 0.000 2.507 482 A HA 0.179 4.499 4.320 0.000 0.000 0.235 482 A C 0.400 177.995 177.584 0.019 0.000 1.070 482 A CA -0.012 52.046 52.037 0.036 0.000 0.768 482 A CB -0.027 18.987 19.000 0.025 0.000 1.011 482 A HN 0.520 nan 8.150 nan 0.000 0.502 483 S N 0.367 116.070 115.700 0.005 0.000 2.542 483 S HA -0.028 4.442 4.470 0.000 0.000 0.287 483 S C 1.648 176.236 174.600 -0.020 0.000 1.315 483 S CA 0.545 58.745 58.200 -0.002 0.000 1.037 483 S CB 0.466 63.663 63.200 -0.005 0.000 0.822 483 S HN 0.841 nan 8.310 nan 0.000 0.513 484 K N 1.712 122.103 120.400 -0.016 0.000 2.057 484 K HA -0.111 4.209 4.320 0.000 0.000 0.207 484 K C 2.087 178.651 176.600 -0.059 0.000 1.049 484 K CA 1.481 57.743 56.287 -0.041 0.000 0.931 484 K CB -0.586 31.907 32.500 -0.013 0.000 0.714 484 K HN 0.551 nan 8.250 nan 0.000 0.440 485 A N 1.374 124.172 122.820 -0.038 0.000 1.958 485 A HA -0.208 4.112 4.320 0.000 0.000 0.221 485 A C 2.224 179.776 177.584 -0.054 0.000 1.178 485 A CA 2.494 54.508 52.037 -0.039 0.000 0.642 485 A CB -1.178 17.807 19.000 -0.024 0.000 0.816 485 A HN 0.704 nan 8.150 nan 0.000 0.453 486 T N -2.426 112.094 114.554 -0.057 0.000 3.037 486 T HA 0.371 4.721 4.350 0.000 0.000 0.252 486 T C 0.661 175.298 174.700 -0.105 0.000 1.073 486 T CA 0.335 62.396 62.100 -0.064 0.000 1.091 486 T CB -0.499 68.346 68.868 -0.038 0.000 0.935 486 T HN 0.529 nan 8.240 nan 0.000 0.488 487 L N 2.124 123.259 121.223 -0.146 0.000 2.290 487 L HA 0.703 5.043 4.340 0.000 0.000 0.284 487 L C -1.442 175.176 176.870 -0.420 0.000 1.078 487 L CA -0.305 54.379 54.840 -0.259 0.000 0.815 487 L CB 1.085 42.993 42.059 -0.253 0.000 1.162 487 L HN -0.052 nan 8.230 nan 0.000 0.435 488 T N 3.434 117.699 114.554 -0.481 0.000 3.011 488 T HA 0.526 4.876 4.350 0.000 0.000 0.303 488 T C -0.560 173.853 174.700 -0.479 0.000 0.997 488 T CA -0.293 61.535 62.100 -0.454 0.000 1.007 488 T CB 0.731 69.459 68.868 -0.234 0.000 1.017 488 T HN 0.371 nan 8.240 nan 0.000 0.443 489 F N 1.430 121.307 119.950 -0.122 0.000 2.378 489 F HA 0.598 5.125 4.527 0.000 0.000 0.325 489 F C 0.538 176.267 175.800 -0.119 0.000 1.097 489 F CA -1.625 56.303 58.000 -0.121 0.000 1.079 489 F CB 0.317 39.235 39.000 -0.137 0.000 1.240 489 F HN 0.281 nan 8.300 nan 0.000 0.519 490 L N 0.908 122.182 121.223 0.085 0.000 2.483 490 L HA 0.189 4.529 4.340 0.000 0.000 0.275 490 L C 0.811 177.684 176.870 0.005 0.000 1.220 490 L CA 0.164 54.997 54.840 -0.013 0.000 0.833 490 L CB 0.235 42.250 42.059 -0.073 0.000 1.102 490 L HN 0.815 nan 8.230 nan 0.000 0.490 491 T N -0.573 113.973 114.554 -0.012 0.000 2.874 491 T HA 0.366 4.716 4.350 0.000 0.000 0.281 491 T C 1.337 176.026 174.700 -0.018 0.000 0.994 491 T CA -0.781 61.316 62.100 -0.005 0.000 1.015 491 T CB 0.630 69.497 68.868 -0.002 0.000 1.028 491 T HN 0.328 nan 8.240 nan 0.000 0.523 492 L N 0.955 122.173 121.223 -0.009 0.000 2.043 492 L HA -0.089 4.251 4.340 0.000 0.000 0.212 492 L C 2.729 179.602 176.870 0.005 0.000 1.075 492 L CA 1.824 56.661 54.840 -0.005 0.000 0.752 492 L CB -1.189 40.876 42.059 0.011 0.000 0.891 492 L HN 0.727 nan 8.230 nan 0.000 0.432 493 E N 0.001 120.206 120.200 0.009 0.000 2.049 493 E HA -0.236 4.114 4.350 0.000 0.000 0.198 493 E C 2.135 178.748 176.600 0.022 0.000 1.007 493 E CA 1.624 58.034 56.400 0.017 0.000 0.809 493 E CB -0.379 29.329 29.700 0.014 0.000 0.749 493 E HN 0.526 nan 8.360 nan 0.000 0.450 494 E N 0.415 120.621 120.200 0.010 0.000 2.085 494 E HA -0.181 4.169 4.350 0.000 0.000 0.194 494 E C 2.184 178.799 176.600 0.025 0.000 0.994 494 E CA 0.926 57.335 56.400 0.014 0.000 0.801 494 E CB -0.209 29.485 29.700 -0.009 0.000 0.743 494 E HN 0.231 nan 8.360 nan 0.000 0.453 495 L N 0.718 121.932 121.223 -0.016 0.000 2.027 495 L HA -0.178 4.162 4.340 0.000 0.000 0.206 495 L C 2.559 179.525 176.870 0.159 0.000 1.074 495 L CA 0.993 55.812 54.840 -0.035 0.000 0.745 495 L CB -0.337 41.619 42.059 -0.171 0.000 0.898 495 L HN 0.016 nan 8.230 nan 0.000 0.433 496 K N 0.775 121.235 120.400 0.101 0.000 2.044 496 K HA -0.228 4.092 4.320 0.000 0.000 0.210 496 K C 1.909 178.574 176.600 0.108 0.000 1.049 496 K CA 1.704 58.053 56.287 0.104 0.000 0.927 496 K CB -0.125 32.410 32.500 0.060 0.000 0.713 496 K HN 0.296 nan 8.250 nan 0.000 0.443 497 E N -1.031 119.225 120.200 0.093 0.000 2.106 497 E HA -0.093 4.258 4.350 0.000 0.000 0.192 497 E C 1.455 178.127 176.600 0.119 0.000 0.984 497 E CA 0.954 57.405 56.400 0.086 0.000 0.806 497 E CB -0.082 29.657 29.700 0.065 0.000 0.750 497 E HN 0.401 nan 8.360 nan 0.000 0.458 498 A N 1.246 124.178 122.820 0.187 0.000 2.259 498 A HA -0.016 4.304 4.320 0.000 0.000 0.208 498 A C 0.622 178.372 177.584 0.275 0.000 1.201 498 A CA 0.504 52.701 52.037 0.266 0.000 0.824 498 A CB -0.340 18.876 19.000 0.361 0.000 0.838 498 A HN 0.363 nan 8.150 nan 0.000 0.485 499 N N -2.333 116.487 118.700 0.200 0.000 2.862 499 N HA -0.164 4.576 4.740 0.000 0.000 0.246 499 N C -1.259 174.198 175.510 -0.088 0.000 1.111 499 N CA 0.405 53.478 53.050 0.038 0.000 0.688 499 N CB -2.288 36.170 38.487 -0.049 0.000 1.018 499 N HN 0.251 nan 8.380 nan 0.000 0.556 500 F N 0.664 120.603 119.950 -0.019 0.000 2.361 500 F HA 0.359 4.886 4.527 0.000 0.000 0.364 500 F C 1.093 176.874 175.800 -0.033 0.000 1.117 500 F CA -1.085 56.894 58.000 -0.035 0.000 1.071 500 F CB 1.107 40.089 39.000 -0.030 0.000 1.188 500 F HN 0.091 nan 8.300 nan 0.000 0.464 501 N N 3.816 122.562 118.700 0.076 0.000 2.814 501 N HA 0.079 4.819 4.740 0.000 0.000 0.304 501 N C -0.621 174.912 175.510 0.039 0.000 1.211 501 N CA -0.137 52.936 53.050 0.039 0.000 1.158 501 N CB -0.197 38.286 38.487 -0.006 0.000 1.458 501 N HN 0.360 nan 8.380 nan 0.000 0.519 502 V N -0.489 119.461 119.914 0.060 0.000 2.834 502 V HA 0.329 4.450 4.120 0.000 0.000 0.301 502 V C 0.557 176.653 176.094 0.003 0.000 1.066 502 V CA -1.029 61.284 62.300 0.022 0.000 1.052 502 V CB 1.337 33.175 31.823 0.025 0.000 1.021 502 V HN 0.311 nan 8.190 nan 0.000 0.480 503 D N 2.475 122.863 120.400 -0.021 0.000 2.352 503 D HA 0.231 4.871 4.640 0.000 0.000 0.245 503 D C 0.849 177.177 176.300 0.047 0.000 1.224 503 D CA 0.074 54.074 54.000 0.000 0.000 0.879 503 D CB 1.175 41.957 40.800 -0.031 0.000 1.057 503 D HN 0.669 nan 8.370 nan 0.000 0.491 504 L N 2.705 123.952 121.223 0.039 0.000 2.478 504 L HA -0.025 4.315 4.340 0.000 0.000 0.223 504 L C 1.359 178.258 176.870 0.048 0.000 1.140 504 L CA 0.497 55.362 54.840 0.041 0.000 0.842 504 L CB 0.138 42.214 42.059 0.028 0.000 0.953 504 L HN 0.289 nan 8.230 nan 0.000 0.452 505 D N -1.373 119.064 120.400 0.060 0.000 2.355 505 D HA -0.060 4.580 4.640 0.000 0.000 0.206 505 D C 0.530 176.875 176.300 0.074 0.000 1.010 505 D CA 0.039 54.071 54.000 0.053 0.000 0.875 505 D CB 0.184 41.011 40.800 0.044 0.000 0.966 505 D HN 0.106 nan 8.370 nan 0.000 0.512 506 Y N 2.986 123.280 120.300 -0.009 0.000 2.805 506 Y HA -0.075 4.475 4.550 0.000 0.000 0.331 506 Y C 0.321 176.231 175.900 0.016 0.000 1.241 506 Y CA 0.169 58.270 58.100 0.002 0.000 1.546 506 Y CB 0.218 38.669 38.460 -0.016 0.000 1.248 506 Y HN -0.319 nan 8.280 nan 0.000 0.559 507 R N 8.800 128.958 120.500 -0.571 0.000 2.205 507 R HA 0.245 4.585 4.340 0.000 0.000 0.342 507 R C -2.336 173.526 176.300 -0.730 0.000 1.058 507 R CA -1.862 53.954 56.100 -0.474 0.000 0.904 507 R CB 0.400 30.539 30.300 -0.269 0.000 1.089 507 R HN 0.529 nan 8.270 nan 0.000 0.471 508 P HA -0.012 nan 4.420 nan 0.000 0.269 508 P C 0.121 177.342 177.300 -0.131 0.000 1.209 508 P CA 0.104 63.075 63.100 -0.214 0.000 0.776 508 P CB 1.064 32.776 31.700 0.019 0.000 0.876 509 A N 2.896 125.695 122.820 -0.035 0.000 2.125 509 A HA -0.028 4.292 4.320 0.000 0.000 0.219 509 A C 0.892 178.465 177.584 -0.018 0.000 1.156 509 A CA 1.182 53.203 52.037 -0.026 0.000 0.671 509 A CB -0.668 18.333 19.000 0.002 0.000 0.794 509 A HN 0.525 nan 8.150 nan 0.000 0.459 510 L N -0.487 120.737 121.223 0.003 0.000 2.611 510 L HA 0.450 4.790 4.340 0.000 0.000 0.263 510 L C -3.046 173.832 176.870 0.013 0.000 0.969 510 L CA -1.812 53.033 54.840 0.008 0.000 0.894 510 L CB 2.058 44.130 42.059 0.021 0.000 1.229 510 L HN -0.174 nan 8.230 nan 0.000 0.416 511 P HA 0.247 nan 4.420 nan 0.000 0.272 511 P C 0.171 177.479 177.300 0.013 0.000 1.223 511 P CA -0.363 62.739 63.100 0.002 0.000 0.784 511 P CB 0.574 32.272 31.700 -0.005 0.000 0.923 512 R N 1.675 122.182 120.500 0.011 0.000 2.112 512 R HA -0.238 4.102 4.340 0.000 0.000 0.242 512 R C 1.745 178.077 176.300 0.053 0.000 1.137 512 R CA 2.358 58.478 56.100 0.033 0.000 0.944 512 R CB -2.324 28.016 30.300 0.068 0.000 0.857 512 R HN 0.595 nan 8.270 nan 0.000 0.435 513 C N 0.166 119.488 119.300 0.036 0.000 2.449 513 C HA 0.192 4.652 4.460 0.000 0.000 0.283 513 C C 2.380 177.387 174.990 0.028 0.000 1.453 513 C CA 0.160 59.195 59.018 0.028 0.000 1.779 513 C CB -0.811 26.938 27.740 0.015 0.000 1.779 513 C HN 0.418 nan 8.230 nan 0.000 0.546 514 S N 0.832 116.549 115.700 0.029 0.000 2.522 514 S HA 0.190 4.660 4.470 0.000 0.000 0.227 514 S C 0.630 175.259 174.600 0.048 0.000 0.986 514 S CA 0.162 58.380 58.200 0.030 0.000 0.929 514 S CB -0.385 62.827 63.200 0.020 0.000 0.769 514 S HN 0.670 nan 8.310 nan 0.000 0.529 515 L N 2.502 123.765 121.223 0.067 0.000 2.500 515 L HA 0.173 4.513 4.340 0.000 0.000 0.272 515 L C 0.032 176.958 176.870 0.093 0.000 1.149 515 L CA 0.283 55.185 54.840 0.103 0.000 0.897 515 L CB 0.134 42.273 42.059 0.134 0.000 1.178 515 L HN 0.170 nan 8.230 nan 0.000 0.473 516 M N 6.824 126.484 119.600 0.100 0.000 2.077 516 M HA 0.213 4.694 4.480 0.000 0.000 0.348 516 M C -1.542 174.814 176.300 0.092 0.000 1.252 516 M CA -1.589 53.760 55.300 0.081 0.000 1.096 516 M CB 1.196 33.838 32.600 0.070 0.000 1.568 516 M HN 0.275 nan 8.290 nan 0.000 0.456 517 P HA 0.024 nan 4.420 nan 0.000 0.269 517 P C 0.062 177.384 177.300 0.038 0.000 1.376 517 P CA 0.582 63.715 63.100 0.056 0.000 0.775 517 P CB -0.001 31.718 31.700 0.032 0.000 1.345 518 A N -0.566 122.287 122.820 0.055 0.000 2.504 518 A HA 0.139 4.459 4.320 0.000 0.000 0.263 518 A C 0.516 178.155 177.584 0.092 0.000 0.885 518 A CA -0.412 51.654 52.037 0.048 0.000 1.086 518 A CB -0.315 18.708 19.000 0.038 0.000 1.203 518 A HN 0.258 nan 8.150 nan 0.000 0.496 519 E N 1.187 121.470 120.200 0.139 0.000 2.437 519 E HA 0.350 4.700 4.350 0.000 0.000 0.263 519 E C 0.383 177.174 176.600 0.320 0.000 1.030 519 E CA 0.388 56.909 56.400 0.203 0.000 0.934 519 E CB 0.468 30.310 29.700 0.236 0.000 0.943 519 E HN 0.415 nan 8.360 nan 0.000 0.444 520 S N 2.307 118.154 115.700 0.245 0.000 2.645 520 S HA -0.008 4.462 4.470 0.000 0.000 0.266 520 S C 0.732 175.475 174.600 0.237 0.000 1.258 520 S CA -0.574 57.797 58.200 0.285 0.000 0.990 520 S CB 0.595 63.883 63.200 0.146 0.000 0.967 520 S HN 0.693 nan 8.310 nan 0.000 0.556 521 Y N 1.545 121.864 120.300 0.032 0.000 2.151 521 Y HA -0.207 4.343 4.550 0.000 0.000 0.284 521 Y C 1.452 177.096 175.900 -0.427 0.000 1.166 521 Y CA 2.454 60.180 58.100 -0.622 0.000 1.163 521 Y CB -0.932 37.199 38.460 -0.548 0.000 0.974 521 Y HN 0.823 nan 8.280 nan 0.000 0.511 522 D N -0.756 119.450 120.400 -0.323 0.000 2.183 522 D HA -0.156 4.484 4.640 0.000 0.000 0.203 522 D C 2.071 178.176 176.300 -0.325 0.000 0.969 522 D CA 1.349 55.123 54.000 -0.376 0.000 0.842 522 D CB -0.109 40.601 40.800 -0.150 0.000 0.957 522 D HN 0.523 nan 8.370 nan 0.000 0.484 523 Q N -0.536 119.149 119.800 -0.192 0.000 2.079 523 Q HA -0.177 4.163 4.340 0.000 0.000 0.200 523 Q C 1.831 177.721 176.000 -0.182 0.000 0.974 523 Q CA 0.899 56.624 55.803 -0.130 0.000 0.840 523 Q CB -0.244 28.483 28.738 -0.018 0.000 0.898 523 Q HN 0.437 nan 8.270 nan 0.000 0.430 524 Y N 1.835 121.924 120.300 -0.351 0.000 2.081 524 Y HA -0.288 4.262 4.550 0.000 0.000 0.280 524 Y C 2.193 177.808 175.900 -0.475 0.000 1.163 524 Y CA 1.853 59.701 58.100 -0.421 0.000 1.135 524 Y CB -0.597 37.388 38.460 -0.791 0.000 0.970 524 Y HN 0.006 nan 8.280 nan 0.000 0.498 525 V N -1.013 118.356 119.914 -0.908 0.000 2.490 525 V HA -0.178 3.942 4.120 0.000 0.000 0.250 525 V C 2.121 177.868 176.094 -0.577 0.000 1.061 525 V CA 2.186 63.952 62.300 -0.889 0.000 1.064 525 V CB -0.995 30.292 31.823 -0.893 0.000 0.670 525 V HN 0.427 nan 8.190 nan 0.000 0.461 526 E N 2.119 122.056 120.200 -0.438 0.000 2.046 526 E HA -0.205 4.145 4.350 0.000 0.000 0.190 526 E C 2.361 178.804 176.600 -0.261 0.000 0.982 526 E CA 1.992 58.217 56.400 -0.292 0.000 0.800 526 E CB -0.455 29.116 29.700 -0.214 0.000 0.756 526 E HN 0.805 nan 8.360 nan 0.000 0.449 527 R N -0.269 120.074 120.500 -0.261 0.000 2.081 527 R HA -0.101 4.239 4.340 0.000 0.000 0.235 527 R C 2.325 178.488 176.300 -0.230 0.000 1.131 527 R CA 1.668 57.654 56.100 -0.191 0.000 0.960 527 R CB -1.227 29.003 30.300 -0.117 0.000 0.856 527 R HN 0.213 nan 8.270 nan 0.000 0.436 528 C N 0.993 120.065 119.300 -0.380 0.000 2.413 528 C HA -0.002 4.458 4.460 0.000 0.000 0.276 528 C C 3.211 178.037 174.990 -0.272 0.000 1.236 528 C CA 1.046 59.845 59.018 -0.365 0.000 1.735 528 C CB -1.110 26.287 27.740 -0.572 0.000 2.031 528 C HN 0.767 nan 8.230 nan 0.000 0.474 529 A N 0.119 122.771 122.820 -0.280 0.000 1.908 529 A HA -0.120 4.200 4.320 0.000 0.000 0.218 529 A C 2.289 179.769 177.584 -0.174 0.000 1.181 529 A CA 2.219 54.124 52.037 -0.219 0.000 0.627 529 A CB -0.802 18.073 19.000 -0.208 0.000 0.818 529 A HN 0.376 nan 8.150 nan 0.000 0.445 530 V N 0.115 119.934 119.914 -0.158 0.000 2.343 530 V HA -0.241 3.879 4.120 0.000 0.000 0.247 530 V C 2.808 178.839 176.094 -0.106 0.000 1.051 530 V CA 2.411 64.641 62.300 -0.117 0.000 1.036 530 V CB -0.803 30.961 31.823 -0.099 0.000 0.654 530 V HN 0.591 nan 8.190 nan 0.000 0.451 531 S N -0.654 114.977 115.700 -0.114 0.000 2.368 531 S HA -0.157 4.313 4.470 0.000 0.000 0.224 531 S C 1.992 176.509 174.600 -0.138 0.000 1.029 531 S CA 1.393 59.537 58.200 -0.094 0.000 0.988 531 S CB -0.327 62.829 63.200 -0.074 0.000 0.838 531 S HN 0.353 nan 8.310 nan 0.000 0.462 532 M N 1.554 121.048 119.600 -0.177 0.000 2.117 532 M HA -0.023 4.457 4.480 0.000 0.000 0.262 532 M C 2.460 178.640 176.300 -0.200 0.000 1.065 532 M CA 1.440 56.605 55.300 -0.224 0.000 1.114 532 M CB -2.241 30.211 32.600 -0.246 0.000 1.361 532 M HN 0.426 nan 8.290 nan 0.000 0.408 533 G N -0.099 108.610 108.800 -0.152 0.000 2.631 533 G HA2 -0.342 3.618 3.960 0.000 0.000 0.219 533 G HA3 -0.342 3.618 3.960 0.000 0.000 0.219 533 G C 1.408 176.264 174.900 -0.074 0.000 1.214 533 G CA 1.455 46.494 45.100 -0.102 0.000 0.785 533 G HN 0.595 nan 8.290 nan 0.000 0.596 534 Q N -0.062 119.699 119.800 -0.065 0.000 2.096 534 Q HA -0.079 4.261 4.340 0.000 0.000 0.204 534 Q C 2.634 178.622 176.000 -0.021 0.000 0.982 534 Q CA 1.352 57.139 55.803 -0.026 0.000 0.850 534 Q CB -0.235 28.496 28.738 -0.012 0.000 0.901 534 Q HN 0.621 nan 8.270 nan 0.000 0.422 535 I N 0.442 120.942 120.570 -0.117 0.000 2.127 535 I HA -0.315 3.855 4.170 0.000 0.000 0.241 535 I C 2.197 178.237 176.117 -0.128 0.000 1.075 535 I CA 1.209 62.355 61.300 -0.258 0.000 1.334 535 I CB -0.276 37.329 38.000 -0.658 0.000 1.040 535 I HN 0.278 nan 8.210 nan 0.000 0.405 536 I N 0.896 121.396 120.570 -0.116 0.000 2.423 536 I HA -0.285 3.885 4.170 0.000 0.000 0.254 536 I C 1.618 177.774 176.117 0.066 0.000 1.151 536 I CA 1.245 62.538 61.300 -0.010 0.000 1.421 536 I CB -0.476 37.508 38.000 -0.027 0.000 1.079 536 I HN 0.328 nan 8.210 nan 0.000 0.431 537 N N -0.081 118.645 118.700 0.043 0.000 2.336 537 N HA 0.028 4.768 4.740 0.000 0.000 0.189 537 N C 0.179 175.738 175.510 0.081 0.000 1.113 537 N CA 0.349 53.435 53.050 0.061 0.000 0.858 537 N CB 0.190 38.700 38.487 0.039 0.000 0.970 537 N HN 0.201 nan 8.380 nan 0.000 0.471 538 T N 2.341 116.962 114.554 0.113 0.000 2.978 538 T HA 0.098 4.448 4.350 0.000 0.000 0.278 538 T C 0.697 175.490 174.700 0.155 0.000 0.945 538 T CA -0.220 61.982 62.100 0.169 0.000 1.070 538 T CB -0.856 68.196 68.868 0.307 0.000 0.948 538 T HN 0.455 nan 8.240 nan 0.000 0.617 539 C N 3.478 122.845 119.300 0.113 0.000 3.004 539 C HA -0.075 4.385 4.460 0.000 0.000 0.267 539 C C -1.967 173.080 174.990 0.095 0.000 1.211 539 C CA -1.957 57.117 59.018 0.092 0.000 2.485 539 C CB -2.213 25.579 27.740 0.087 0.000 1.539 539 C HN 0.588 nan 8.230 nan 0.000 0.462 540 P HA 0.316 nan 4.420 nan 0.000 0.252 540 P C 0.245 177.582 177.300 0.061 0.000 1.727 540 P CA 0.904 64.057 63.100 0.088 0.000 1.134 540 P CB 1.234 32.986 31.700 0.087 0.000 1.876 541 Q N 1.388 121.223 119.800 0.060 0.000 2.299 541 Q HA 0.024 4.364 4.340 0.000 0.000 0.170 541 Q C -0.449 175.574 176.000 0.038 0.000 0.664 541 Q CA 0.037 55.863 55.803 0.038 0.000 0.895 541 Q CB 0.081 28.840 28.738 0.035 0.000 1.203 541 Q HN 0.336 nan 8.270 nan 0.000 0.382 542 D N 2.311 122.741 120.400 0.051 0.000 2.648 542 D HA -0.128 4.512 4.640 0.000 0.000 0.229 542 D C 0.173 176.505 176.300 0.052 0.000 1.119 542 D CA 0.474 54.504 54.000 0.051 0.000 0.850 542 D CB 0.598 41.435 40.800 0.062 0.000 1.169 542 D HN 0.243 nan 8.370 nan 0.000 0.489 543 M N 2.168 121.793 119.600 0.041 0.000 2.866 543 M HA 0.238 4.718 4.480 0.000 0.000 0.231 543 M C 0.784 177.119 176.300 0.058 0.000 1.302 543 M CA -0.340 54.982 55.300 0.037 0.000 1.083 543 M CB -0.259 32.353 32.600 0.020 0.000 1.499 543 M HN 0.541 nan 8.290 nan 0.000 0.451 544 G N 0.049 108.897 108.800 0.079 0.000 2.887 544 G HA2 0.779 4.739 3.960 0.000 0.000 0.277 544 G HA3 0.779 4.739 3.960 0.000 0.000 0.277 544 G C -0.629 174.357 174.900 0.143 0.000 1.346 544 G CA -0.717 44.441 45.100 0.097 0.000 1.058 544 G HN 0.292 nan 8.290 nan 0.000 0.535 545 I N 0.367 121.028 120.570 0.151 0.000 2.385 545 I HA 0.303 4.473 4.170 0.000 0.000 0.294 545 I C -0.078 176.139 176.117 0.167 0.000 0.988 545 I CA -0.289 61.132 61.300 0.202 0.000 1.265 545 I CB 2.004 40.110 38.000 0.177 0.000 1.388 545 I HN 0.184 nan 8.210 nan 0.000 0.480 546 T N 6.817 121.491 114.554 0.199 0.000 2.771 546 T HA 0.456 4.806 4.350 0.000 0.000 0.281 546 T C -0.313 174.491 174.700 0.174 0.000 0.982 546 T CA -0.540 61.677 62.100 0.194 0.000 0.978 546 T CB 1.029 70.032 68.868 0.225 0.000 0.930 546 T HN 0.073 nan 8.240 nan 0.000 0.447 547 L N 4.257 125.573 121.223 0.154 0.000 2.305 547 L HA 0.418 4.758 4.340 0.000 0.000 0.281 547 L C -0.064 176.900 176.870 0.156 0.000 1.085 547 L CA -0.331 54.580 54.840 0.118 0.000 0.813 547 L CB 0.533 42.635 42.059 0.072 0.000 1.157 547 L HN 0.552 nan 8.230 nan 0.000 0.436 548 I N 5.014 125.646 120.570 0.104 0.000 2.428 548 I HA 0.226 4.396 4.170 0.000 0.000 0.279 548 I C -0.273 175.886 176.117 0.070 0.000 1.040 548 I CA -0.459 60.896 61.300 0.092 0.000 1.171 548 I CB 1.277 39.293 38.000 0.027 0.000 1.312 548 I HN 0.102 nan 8.210 nan 0.000 0.470 549 V N 5.707 125.666 119.914 0.075 0.000 2.368 549 V HA 0.446 4.566 4.120 0.000 0.000 0.266 549 V C 0.592 176.704 176.094 0.030 0.000 1.045 549 V CA 0.286 62.614 62.300 0.046 0.000 0.899 549 V CB 0.948 32.800 31.823 0.049 0.000 1.006 549 V HN 0.915 nan 8.190 nan 0.000 0.470 550 S N 3.462 119.162 115.700 -0.001 0.000 3.939 550 S HA 0.557 5.027 4.470 0.000 0.000 0.302 550 S C -0.748 173.758 174.600 -0.157 0.000 1.108 550 S CA -0.593 57.581 58.200 -0.043 0.000 1.225 550 S CB 1.239 64.506 63.200 0.111 0.000 1.467 550 S HN 0.756 nan 8.310 nan 0.000 0.735 551 H N 0.223 119.383 119.070 0.150 0.000 2.693 551 H HA 0.482 5.038 4.556 0.000 0.000 0.348 551 H C 1.181 176.553 175.328 0.072 0.000 1.222 551 H CA -0.436 55.694 56.048 0.137 0.000 1.270 551 H CB 1.180 31.042 29.762 0.166 0.000 1.798 551 H HN 0.510 nan 8.280 nan 0.000 0.592 552 S N 0.734 116.533 115.700 0.165 0.000 2.369 552 S HA -0.258 4.212 4.470 0.000 0.000 0.225 552 S C 2.279 176.967 174.600 0.146 0.000 1.043 552 S CA 2.304 60.553 58.200 0.082 0.000 1.074 552 S CB -0.497 62.728 63.200 0.042 0.000 0.962 552 S HN 0.775 nan 8.310 nan 0.000 0.433 553 S N 2.421 118.276 115.700 0.257 0.000 2.407 553 S HA -0.157 4.313 4.470 0.000 0.000 0.235 553 S C 1.927 176.793 174.600 0.444 0.000 1.036 553 S CA 1.140 59.562 58.200 0.370 0.000 1.013 553 S CB -0.713 62.838 63.200 0.585 0.000 0.820 553 S HN 0.582 nan 8.310 nan 0.000 0.476 554 A N 1.461 124.487 122.820 0.343 0.000 2.015 554 A HA 0.172 4.492 4.320 0.000 0.000 0.219 554 A C 2.115 179.795 177.584 0.160 0.000 1.163 554 A CA 1.214 53.400 52.037 0.248 0.000 0.646 554 A CB -0.736 18.389 19.000 0.208 0.000 0.806 554 A HN 0.485 nan 8.150 nan 0.000 0.448 555 L N -0.538 120.769 121.223 0.139 0.000 2.265 555 L HA -0.149 4.191 4.340 0.000 0.000 0.215 555 L C 1.935 178.871 176.870 0.111 0.000 1.117 555 L CA 2.077 56.973 54.840 0.094 0.000 0.782 555 L CB -0.353 41.743 42.059 0.061 0.000 0.914 555 L HN 0.514 nan 8.230 nan 0.000 0.441 556 D N -1.899 118.616 120.400 0.191 0.000 2.566 556 D HA -0.076 4.564 4.640 0.000 0.000 0.253 556 D C 2.241 178.649 176.300 0.181 0.000 0.992 556 D CA 0.922 55.059 54.000 0.228 0.000 0.940 556 D CB 0.124 41.167 40.800 0.405 0.000 1.095 556 D HN 0.167 nan 8.370 nan 0.000 0.480 557 S N -1.071 114.770 115.700 0.235 0.000 2.474 557 S HA -0.094 4.377 4.470 0.000 0.000 0.235 557 S C 1.721 176.254 174.600 -0.111 0.000 0.997 557 S CA 0.606 58.804 58.200 -0.004 0.000 0.949 557 S CB -0.483 62.684 63.200 -0.056 0.000 0.766 557 S HN 0.394 nan 8.310 nan 0.000 0.517 558 C N 1.549 120.822 119.300 -0.046 0.000 3.183 558 C HA 0.383 4.843 4.460 0.000 0.000 0.285 558 C C 2.499 177.410 174.990 -0.132 0.000 1.313 558 C CA 0.253 59.207 59.018 -0.108 0.000 1.711 558 C CB -0.736 26.961 27.740 -0.072 0.000 2.135 558 C HN 0.878 nan 8.230 nan 0.000 0.651 559 T N -2.227 112.274 114.554 -0.087 0.000 3.056 559 T HA 0.078 4.428 4.350 0.000 0.000 0.243 559 T C 1.845 176.486 174.700 -0.099 0.000 0.995 559 T CA 0.039 62.077 62.100 -0.103 0.000 1.091 559 T CB -0.227 68.618 68.868 -0.037 0.000 0.990 559 T HN 0.306 nan 8.240 nan 0.000 0.464 560 R N 2.055 122.520 120.500 -0.059 0.000 2.112 560 R HA -0.063 4.277 4.340 0.000 0.000 0.242 560 R C -0.599 175.648 176.300 -0.089 0.000 1.137 560 R CA 2.285 58.353 56.100 -0.053 0.000 0.944 560 R CB -1.624 28.656 30.300 -0.033 0.000 0.857 560 R HN 0.384 nan 8.270 nan 0.000 0.435 561 P HA -0.156 nan 4.420 nan 0.000 0.215 561 P C 1.115 178.323 177.300 -0.153 0.000 1.157 561 P CA 1.157 64.170 63.100 -0.146 0.000 0.874 561 P CB -0.025 31.565 31.700 -0.183 0.000 0.790 562 L N -1.434 119.640 121.223 -0.249 0.000 2.043 562 L HA -0.173 4.167 4.340 0.000 0.000 0.212 562 L C 2.251 179.068 176.870 -0.088 0.000 1.075 562 L CA 1.746 56.359 54.840 -0.378 0.000 0.752 562 L CB -1.492 40.131 42.059 -0.726 0.000 0.891 562 L HN -0.049 nan 8.230 nan 0.000 0.432 563 L N -0.718 120.480 121.223 -0.041 0.000 2.610 563 L HA 0.104 4.444 4.340 0.000 0.000 0.232 563 L C 1.518 178.409 176.870 0.035 0.000 1.149 563 L CA 0.508 55.374 54.840 0.043 0.000 0.872 563 L CB -0.884 41.189 42.059 0.023 0.000 0.992 563 L HN 0.525 nan 8.230 nan 0.000 0.447 564 G N 0.700 109.505 108.800 0.009 0.000 2.179 564 G HA2 -0.291 3.669 3.960 0.000 0.000 0.257 564 G HA3 -0.291 3.669 3.960 0.000 0.000 0.257 564 G C 0.205 175.100 174.900 -0.009 0.000 1.010 564 G CA 0.068 45.170 45.100 0.002 0.000 0.736 564 G HN 0.279 nan 8.290 nan 0.000 0.513 565 L N 1.270 122.483 121.223 -0.016 0.000 2.357 565 L HA 0.471 4.811 4.340 0.000 0.000 0.273 565 L C -1.142 175.710 176.870 -0.031 0.000 1.080 565 L CA -2.139 52.693 54.840 -0.014 0.000 0.803 565 L CB 0.992 43.050 42.059 -0.002 0.000 1.174 565 L HN -0.004 nan 8.230 nan 0.000 0.443 566 P HA 0.243 nan 4.420 nan 0.000 0.274 566 P C -2.645 174.634 177.300 -0.035 0.000 1.231 566 P CA -1.566 61.512 63.100 -0.036 0.000 0.790 566 P CB -0.109 31.578 31.700 -0.020 0.000 0.951 567 P HA 0.086 nan 4.420 nan 0.000 0.265 567 P C 0.344 177.668 177.300 0.041 0.000 1.187 567 P CA 0.394 63.457 63.100 -0.061 0.000 0.766 567 P CB 0.325 31.929 31.700 -0.160 0.000 0.820 568 R N 1.717 122.277 120.500 0.100 0.000 2.784 568 R HA 0.050 4.390 4.340 0.000 0.000 0.266 568 R C 0.828 177.205 176.300 0.128 0.000 1.044 568 R CA -0.273 55.907 56.100 0.134 0.000 1.151 568 R CB 0.215 30.645 30.300 0.217 0.000 1.037 568 R HN 0.508 nan 8.270 nan 0.000 0.478 569 E N 1.365 121.609 120.200 0.073 0.000 2.452 569 E HA -0.131 4.219 4.350 0.000 0.000 0.261 569 E C 0.883 177.433 176.600 -0.083 0.000 0.987 569 E CA 0.050 56.460 56.400 0.017 0.000 0.926 569 E CB 0.864 30.576 29.700 0.020 0.000 0.934 569 E HN 0.689 nan 8.360 nan 0.000 0.452 570 C N 4.220 123.336 119.300 -0.307 0.000 2.385 570 C HA -0.183 4.277 4.460 0.000 0.000 0.275 570 C C 2.343 177.243 174.990 -0.150 0.000 1.207 570 C CA 1.748 60.376 59.018 -0.650 0.000 1.760 570 C CB -1.250 26.122 27.740 -0.614 0.000 2.051 570 C HN 0.878 nan 8.230 nan 0.000 0.467 571 G N -0.770 108.007 108.800 -0.038 0.000 2.421 571 G HA2 -0.258 3.702 3.960 0.000 0.000 0.216 571 G HA3 -0.258 3.702 3.960 0.000 0.000 0.216 571 G C 1.301 176.238 174.900 0.061 0.000 1.171 571 G CA 1.336 46.460 45.100 0.039 0.000 0.775 571 G HN 0.643 nan 8.290 nan 0.000 0.543 572 D N -0.514 119.920 120.400 0.057 0.000 2.149 572 D HA -0.155 4.485 4.640 0.000 0.000 0.198 572 D C 1.982 178.358 176.300 0.126 0.000 0.990 572 D CA 0.780 54.825 54.000 0.076 0.000 0.839 572 D CB -0.258 40.585 40.800 0.071 0.000 0.948 572 D HN 0.247 nan 8.370 nan 0.000 0.460 573 F N 0.678 120.627 119.950 -0.002 0.000 2.113 573 F HA 0.021 4.548 4.527 0.000 0.000 0.297 573 F C 2.090 177.971 175.800 0.136 0.000 1.103 573 F CA 1.633 59.668 58.000 0.058 0.000 1.248 573 F CB -0.544 38.467 39.000 0.018 0.000 0.999 573 F HN -0.002 nan 8.300 nan 0.000 0.475 574 A N -0.164 122.706 122.820 0.084 0.000 1.930 574 A HA -0.201 4.120 4.320 0.000 0.000 0.217 574 A C 2.218 179.769 177.584 -0.055 0.000 1.175 574 A CA 1.549 53.635 52.037 0.081 0.000 0.627 574 A CB -0.961 18.236 19.000 0.328 0.000 0.815 574 A HN 0.601 nan 8.150 nan 0.000 0.443 575 Q N -0.548 119.240 119.800 -0.021 0.000 2.124 575 Q HA -0.090 4.251 4.340 0.000 0.000 0.202 575 Q C 1.891 177.854 176.000 -0.061 0.000 0.977 575 Q CA 1.421 57.202 55.803 -0.035 0.000 0.850 575 Q CB -0.178 28.558 28.738 -0.003 0.000 0.901 575 Q HN 0.711 nan 8.270 nan 0.000 0.429 576 L N -0.394 120.785 121.223 -0.073 0.000 2.162 576 L HA -0.063 4.277 4.340 0.000 0.000 0.205 576 L C 2.308 179.109 176.870 -0.115 0.000 1.086 576 L CA 0.604 55.401 54.840 -0.072 0.000 0.778 576 L CB -0.261 41.778 42.059 -0.033 0.000 0.928 576 L HN 0.239 nan 8.230 nan 0.000 0.446 577 V N -1.402 118.390 119.914 -0.204 0.000 3.041 577 V HA -0.132 3.989 4.120 0.000 0.000 0.260 577 V C 2.412 178.420 176.094 -0.143 0.000 1.105 577 V CA 1.069 63.255 62.300 -0.190 0.000 1.125 577 V CB -0.872 30.774 31.823 -0.296 0.000 0.730 577 V HN 0.542 nan 8.190 nan 0.000 0.479 578 R N 1.232 121.639 120.500 -0.156 0.000 2.189 578 R HA 0.060 4.400 4.340 0.000 0.000 0.218 578 R C 1.842 178.075 176.300 -0.112 0.000 1.074 578 R CA 1.070 57.077 56.100 -0.154 0.000 0.991 578 R CB -0.617 29.582 30.300 -0.169 0.000 0.883 578 R HN 0.450 nan 8.270 nan 0.000 0.457 579 K N 1.100 121.444 120.400 -0.094 0.000 2.487 579 K HA 0.183 4.503 4.320 0.000 0.000 0.192 579 K C 0.107 176.665 176.600 -0.070 0.000 1.027 579 K CA 0.240 56.483 56.287 -0.074 0.000 1.054 579 K CB 0.214 32.678 32.500 -0.059 0.000 0.824 579 K HN 0.219 nan 8.250 nan 0.000 0.510 580 I N 4.035 124.559 120.570 -0.077 0.000 2.312 580 I HA 0.153 4.323 4.170 0.000 0.000 0.291 580 I C -2.009 174.054 176.117 -0.091 0.000 1.031 580 I CA -2.223 59.033 61.300 -0.073 0.000 1.293 580 I CB 0.597 38.559 38.000 -0.064 0.000 1.403 580 I HN -0.096 nan 8.210 nan 0.000 0.484 581 P HA 0.234 nan 4.420 nan 0.000 0.280 581 P C -0.538 176.693 177.300 -0.115 0.000 1.272 581 P CA -0.575 62.464 63.100 -0.101 0.000 0.819 581 P CB 0.714 32.354 31.700 -0.100 0.000 1.122 582 S N 1.178 116.813 115.700 -0.109 0.000 2.558 582 S HA 0.024 4.494 4.470 0.000 0.000 0.293 582 S C 1.012 175.555 174.600 -0.094 0.000 1.292 582 S CA -0.097 58.041 58.200 -0.104 0.000 1.063 582 S CB -0.531 62.643 63.200 -0.044 0.000 0.831 582 S HN 0.517 nan 8.310 nan 0.000 0.499 583 L N -0.181 120.984 121.223 -0.096 0.000 4.813 583 L HA -0.182 4.158 4.340 0.000 0.000 0.434 583 L C 1.140 177.965 176.870 -0.075 0.000 1.106 583 L CA 1.120 55.912 54.840 -0.079 0.000 0.991 583 L CB -2.665 39.344 42.059 -0.083 0.000 2.005 583 L HN 0.978 nan 8.230 nan 0.000 0.817 584 G N 0.471 109.222 108.800 -0.081 0.000 2.321 584 G HA2 0.241 4.201 3.960 0.000 0.000 0.237 584 G HA3 0.241 4.201 3.960 0.000 0.000 0.237 584 G C 0.272 175.147 174.900 -0.041 0.000 1.282 584 G CA -0.082 44.982 45.100 -0.061 0.000 0.886 584 G HN 0.239 nan 8.290 nan 0.000 0.528 585 M N 0.851 120.437 119.600 -0.023 0.000 2.591 585 M HA 0.441 4.921 4.480 0.000 0.000 0.306 585 M C -0.828 175.494 176.300 0.037 0.000 1.190 585 M CA -0.645 54.654 55.300 -0.002 0.000 0.889 585 M CB 2.839 35.425 32.600 -0.024 0.000 1.728 585 M HN 0.527 nan 8.290 nan 0.000 0.458 586 C N 2.917 122.260 119.300 0.072 0.000 2.516 586 C HA 0.708 5.168 4.460 0.000 0.000 0.338 586 C C -1.703 173.413 174.990 0.210 0.000 1.132 586 C CA -0.510 58.575 59.018 0.112 0.000 1.310 586 C CB 0.637 28.424 27.740 0.077 0.000 1.898 586 C HN 0.777 nan 8.230 nan 0.000 0.452 587 F N 5.764 125.730 119.950 0.026 0.000 2.444 587 F HA 0.720 5.248 4.527 0.000 0.000 0.342 587 F C -0.143 175.699 175.800 0.070 0.000 1.121 587 F CA -1.127 56.899 58.000 0.044 0.000 0.997 587 F CB 1.046 40.073 39.000 0.044 0.000 1.130 587 F HN 0.713 nan 8.300 nan 0.000 0.454 588 C N 4.983 124.194 119.300 -0.148 0.000 2.417 588 C HA 0.574 5.034 4.460 0.000 0.000 0.324 588 C C -0.341 174.508 174.990 -0.234 0.000 1.240 588 C CA -0.739 58.193 59.018 -0.144 0.000 1.632 588 C CB 1.371 29.122 27.740 0.019 0.000 2.241 588 C HN 0.761 nan 8.230 nan 0.000 0.499 589 E N 0.969 121.086 120.200 -0.137 0.000 2.227 589 E HA 0.319 4.669 4.350 0.000 0.000 0.268 589 E C -0.934 175.518 176.600 -0.247 0.000 0.907 589 E CA -0.425 55.870 56.400 -0.176 0.000 0.786 589 E CB 2.041 31.564 29.700 -0.294 0.000 1.191 589 E HN 0.669 nan 8.360 nan 0.000 0.411 590 E N 2.498 122.287 120.200 -0.685 0.000 2.146 590 E HA 0.075 4.425 4.350 0.000 0.000 0.282 590 E C -0.666 175.601 176.600 -0.554 0.000 0.989 590 E CA -0.572 55.156 56.400 -1.121 0.000 0.799 590 E CB 0.767 29.506 29.700 -1.601 0.000 1.088 590 E HN 0.298 nan 8.360 nan 0.000 0.397 591 N N 3.997 122.434 118.700 -0.440 0.000 2.497 591 N HA 0.010 4.750 4.740 0.000 0.000 0.271 591 N C 0.928 176.295 175.510 -0.238 0.000 1.142 591 N CA 0.000 52.893 53.050 -0.262 0.000 0.965 591 N CB 0.704 39.078 38.487 -0.187 0.000 1.077 591 N HN 0.538 nan 8.380 nan 0.000 0.462 592 R N 3.925 124.323 120.500 -0.169 0.000 2.113 592 R HA -0.193 4.147 4.340 0.000 0.000 0.231 592 R C 1.411 177.643 176.300 -0.113 0.000 1.129 592 R CA 1.941 57.962 56.100 -0.133 0.000 0.915 592 R CB -0.703 29.542 30.300 -0.091 0.000 0.837 592 R HN 0.691 nan 8.270 nan 0.000 0.430 593 E N 0.975 121.121 120.200 -0.090 0.000 2.016 593 E HA -0.114 4.236 4.350 0.000 0.000 0.190 593 E C 1.854 178.410 176.600 -0.073 0.000 0.985 593 E CA 1.295 57.653 56.400 -0.070 0.000 0.802 593 E CB -0.323 29.344 29.700 -0.054 0.000 0.762 593 E HN 0.317 nan 8.360 nan 0.000 0.448 594 D N -0.286 120.065 120.400 -0.081 0.000 2.149 594 D HA -0.133 4.507 4.640 0.000 0.000 0.194 594 D C 1.385 177.632 176.300 -0.088 0.000 1.001 594 D CA 2.211 56.166 54.000 -0.076 0.000 0.849 594 D CB -0.304 40.447 40.800 -0.082 0.000 0.939 594 D HN 0.394 nan 8.370 nan 0.000 0.449 595 G N 0.205 108.922 108.800 -0.139 0.000 2.184 595 G HA2 -0.370 3.590 3.960 0.000 0.000 0.264 595 G HA3 -0.370 3.590 3.960 0.000 0.000 0.264 595 G C 0.234 175.021 174.900 -0.188 0.000 0.975 595 G CA 0.777 45.780 45.100 -0.161 0.000 0.642 595 G HN 0.560 nan 8.290 nan 0.000 0.536 596 K N -0.689 119.617 120.400 -0.156 0.000 2.168 596 K HA 0.515 4.835 4.320 0.000 0.000 0.258 596 K C -0.447 176.032 176.600 -0.202 0.000 1.010 596 K CA -0.782 55.457 56.287 -0.080 0.000 0.929 596 K CB 0.879 33.363 32.500 -0.027 0.000 0.998 596 K HN 0.147 nan 8.250 nan 0.000 0.479 597 W N 1.149 122.416 121.300 -0.054 0.000 2.469 597 W HA 0.288 4.948 4.660 0.000 0.000 0.320 597 W C -0.610 175.865 176.519 -0.072 0.000 1.086 597 W CA -0.307 56.995 57.345 -0.071 0.000 1.211 597 W CB 1.360 30.776 29.460 -0.073 0.000 1.298 597 W HN 0.461 nan 8.180 nan 0.000 0.525 598 D N 2.824 123.290 120.400 0.111 0.000 2.375 598 D HA 0.196 4.836 4.640 0.000 0.000 0.247 598 D C -0.950 175.364 176.300 0.024 0.000 1.061 598 D CA -0.796 53.228 54.000 0.041 0.000 0.834 598 D CB 2.616 43.404 40.800 -0.021 0.000 1.247 598 D HN 0.138 nan 8.370 nan 0.000 0.489 599 L N 3.647 124.887 121.223 0.029 0.000 2.433 599 L HA 0.145 4.485 4.340 0.000 0.000 0.275 599 L C -0.307 176.573 176.870 0.016 0.000 1.128 599 L CA 0.189 55.042 54.840 0.023 0.000 0.875 599 L CB 0.255 42.335 42.059 0.036 0.000 1.171 599 L HN 0.216 nan 8.230 nan 0.000 0.463 600 V N 1.985 121.906 119.914 0.012 0.000 3.158 600 V HA 0.594 4.714 4.120 0.000 0.000 0.311 600 V C -0.059 176.140 176.094 0.174 0.000 1.181 600 V CA -1.343 60.992 62.300 0.059 0.000 1.054 600 V CB 1.679 33.509 31.823 0.012 0.000 1.085 600 V HN 0.700 nan 8.190 nan 0.000 0.446 601 N N 1.901 120.703 118.700 0.170 0.000 2.412 601 N HA 0.201 4.941 4.740 0.000 0.000 0.258 601 N C -2.558 173.113 175.510 0.268 0.000 1.236 601 N CA -0.371 52.782 53.050 0.172 0.000 0.882 601 N CB 0.346 38.899 38.487 0.110 0.000 1.066 601 N HN 0.557 nan 8.380 nan 0.000 0.465 602 P HA 0.091 nan 4.420 nan 0.000 0.271 602 P C -1.645 175.589 177.300 -0.109 0.000 1.218 602 P CA -0.974 62.115 63.100 -0.018 0.000 0.780 602 P CB 0.283 31.963 31.700 -0.033 0.000 0.901 603 P HA -0.040 nan 4.420 nan 0.000 0.237 603 P C 0.008 177.233 177.300 -0.125 0.000 1.178 603 P CA 0.856 63.834 63.100 -0.203 0.000 0.766 603 P CB 0.163 31.667 31.700 -0.326 0.000 0.876 604 V N -4.045 115.795 119.914 -0.124 0.000 2.864 604 V HA 0.615 4.735 4.120 0.000 0.000 0.314 604 V C 0.049 176.110 176.094 -0.055 0.000 1.073 604 V CA -1.734 60.519 62.300 -0.079 0.000 0.956 604 V CB 1.838 33.611 31.823 -0.083 0.000 1.023 604 V HN -0.367 nan 8.190 nan 0.000 0.435 605 K N 1.273 121.651 120.400 -0.037 0.000 2.234 605 K HA 0.358 4.678 4.320 0.000 0.000 0.251 605 K C 0.555 177.136 176.600 -0.031 0.000 1.011 605 K CA 0.462 56.734 56.287 -0.026 0.000 0.889 605 K CB 0.336 32.827 32.500 -0.016 0.000 1.011 605 K HN 1.062 nan 8.250 nan 0.000 0.505 606 T N 0.166 114.705 114.554 -0.024 0.000 2.788 606 T HA 0.384 4.734 4.350 0.000 0.000 0.287 606 T C -0.995 173.689 174.700 -0.027 0.000 1.007 606 T CA -0.586 61.496 62.100 -0.030 0.000 1.005 606 T CB 0.233 69.086 68.868 -0.026 0.000 1.012 606 T HN 0.266 nan 8.240 nan 0.000 0.530 607 L N 3.220 124.421 121.223 -0.036 0.000 2.345 607 L HA 0.547 4.887 4.340 0.000 0.000 0.274 607 L C -0.646 176.208 176.870 -0.028 0.000 0.999 607 L CA -0.011 54.819 54.840 -0.017 0.000 0.849 607 L CB 1.238 43.275 42.059 -0.036 0.000 1.220 607 L HN 0.621 nan 8.230 nan 0.000 0.422 608 T N 4.368 118.923 114.554 0.002 0.000 2.792 608 T HA 0.742 5.092 4.350 0.000 0.000 0.280 608 T C -1.060 173.668 174.700 0.046 0.000 0.990 608 T CA -0.300 61.775 62.100 -0.041 0.000 0.960 608 T CB 0.781 69.637 68.868 -0.020 0.000 0.939 608 T HN 0.823 nan 8.240 nan 0.000 0.439 609 H N -0.015 119.078 119.070 0.039 0.000 3.017 609 H HA 0.737 5.293 4.556 0.000 0.000 0.346 609 H C -0.022 175.322 175.328 0.027 0.000 1.286 609 H CA -1.111 54.966 56.048 0.048 0.000 1.120 609 H CB 0.569 30.393 29.762 0.103 0.000 1.860 609 H HN 0.726 nan 8.280 nan 0.000 0.542 610 G N -0.181 108.771 108.800 0.253 0.000 2.547 610 G HA2 0.565 4.525 3.960 0.000 0.000 0.291 610 G HA3 0.565 4.525 3.960 0.000 0.000 0.291 610 G C -0.208 174.819 174.900 0.212 0.000 1.211 610 G CA -0.465 44.725 45.100 0.150 0.000 0.950 610 G HN 0.914 nan 8.290 nan 0.000 0.504 611 A N -0.549 122.329 122.820 0.096 0.000 2.250 611 A HA 0.591 4.911 4.320 0.000 0.000 0.283 611 A C 0.340 177.946 177.584 0.038 0.000 1.206 611 A CA -0.613 51.467 52.037 0.070 0.000 0.840 611 A CB 0.542 19.556 19.000 0.022 0.000 1.220 611 A HN 0.680 nan 8.150 nan 0.000 0.505 612 N N -0.266 118.444 118.700 0.018 0.000 2.558 612 N HA 0.286 5.026 4.740 0.000 0.000 0.285 612 N C -0.771 174.753 175.510 0.023 0.000 1.112 612 N CA -0.118 52.938 53.050 0.011 0.000 0.857 612 N CB 1.418 39.904 38.487 -0.003 0.000 1.376 612 N HN 0.756 nan 8.380 nan 0.000 0.526 613 S N 1.324 117.045 115.700 0.035 0.000 2.617 613 S HA 0.240 4.710 4.470 0.000 0.000 0.269 613 S C 0.530 175.195 174.600 0.109 0.000 1.292 613 S CA -0.647 57.586 58.200 0.054 0.000 1.010 613 S CB 1.826 65.058 63.200 0.053 0.000 0.944 613 S HN 0.273 nan 8.310 nan 0.000 0.536 614 V N 2.657 122.645 119.914 0.123 0.000 2.655 614 V HA 0.415 4.535 4.120 0.000 0.000 0.300 614 V C -0.582 175.659 176.094 0.245 0.000 1.044 614 V CA 0.068 62.472 62.300 0.175 0.000 1.095 614 V CB 0.144 32.059 31.823 0.152 0.000 0.952 614 V HN 0.747 nan 8.190 nan 0.000 0.485 615 F N 6.565 126.564 119.950 0.082 0.000 2.593 615 F HA 0.739 5.266 4.527 0.000 0.000 0.320 615 F C -0.463 175.394 175.800 0.095 0.000 1.060 615 F CA -1.145 56.904 58.000 0.082 0.000 0.940 615 F CB 2.015 41.065 39.000 0.083 0.000 1.268 615 F HN 0.605 nan 8.300 nan 0.000 0.475 616 N N 3.621 121.732 118.700 -0.983 0.000 2.493 616 N HA 0.126 4.867 4.740 0.000 0.000 0.279 616 N C 0.302 175.261 175.510 -0.918 0.000 1.082 616 N CA -0.652 51.934 53.050 -0.773 0.000 0.963 616 N CB 0.543 38.812 38.487 -0.364 0.000 1.627 616 N HN 0.754 nan 8.380 nan 0.000 0.499 617 W N 3.952 124.816 121.300 -0.728 0.000 2.321 617 W HA -0.162 4.498 4.660 0.000 0.000 0.285 617 W C 0.111 176.509 176.519 -0.203 0.000 1.213 617 W CA 0.884 58.028 57.345 -0.336 0.000 1.205 617 W CB -0.547 28.826 29.460 -0.144 0.000 1.134 617 W HN 0.536 nan 8.180 nan 0.000 0.549 618 R N 0.783 120.721 120.500 -0.937 0.000 2.310 618 R HA 0.009 4.349 4.340 0.000 0.000 0.202 618 R C 1.637 177.629 176.300 -0.513 0.000 0.933 618 R CA 0.491 56.076 56.100 -0.859 0.000 1.054 618 R CB -0.434 29.246 30.300 -1.034 0.000 0.985 618 R HN 0.044 nan 8.270 nan 0.000 0.489 619 N N 0.207 118.694 118.700 -0.355 0.000 2.037 619 N HA -0.177 4.563 4.740 0.000 0.000 0.196 619 N C -0.167 175.317 175.510 -0.044 0.000 1.034 619 N CA 1.481 54.441 53.050 -0.149 0.000 0.861 619 N CB 0.082 38.559 38.487 -0.017 0.000 1.039 619 N HN 0.209 nan 8.380 nan 0.000 0.427 620 W N 0.000 121.255 121.300 -0.075 0.000 2.388 620 W HA 0.000 4.660 4.660 0.000 0.000 0.303 620 W CA 0.000 57.320 57.345 -0.042 0.000 1.226 620 W CB 0.000 29.456 29.460 -0.007 0.000 1.126 620 W HN 0.000 nan 8.180 nan 0.000 0.535