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 2j2j_1_E DATA FIRST_RESID 361 DATA SEQUENCE APITLWTGPG PSINGFINDT PVIRCFICLT RDSNLVTVNA SFVGEGGYRI DATA SEQUENCE VSPTQSQFSL IMEFDQFGQL MSTGNINSTT TWGEKPWGNN TVQPRPSHTW DATA SEQUENCE KLCMPNREVY STPAATISRC GLDSIAVDGA PSRSIDCMLI INKPKGVATY DATA SEQUENCE TLTFRFLNFN RLSGGTLFKT DVLTFTYVGE NQ 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 361 A HA 0.000 nan 4.320 nan 0.000 0.244 361 A C 0.000 177.576 177.584 -0.014 0.000 1.274 361 A CA 0.000 52.030 52.037 -0.011 0.000 0.836 361 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 362 P HA 0.706 nan 4.420 nan 0.000 0.274 362 P C -0.751 176.528 177.300 -0.036 0.000 1.246 362 P CA -0.176 62.905 63.100 -0.032 0.000 0.795 362 P CB 1.262 32.943 31.700 -0.033 0.000 1.006 363 I N -1.167 119.369 120.570 -0.056 0.000 2.787 363 I HA 0.287 4.457 4.170 0.000 0.000 0.294 363 I C -1.538 174.493 176.117 -0.143 0.000 1.365 363 I CA -0.194 61.057 61.300 -0.082 0.000 1.029 363 I CB 2.329 40.297 38.000 -0.052 0.000 1.313 363 I HN 0.215 nan 8.210 nan 0.000 0.431 364 T N 7.584 122.010 114.554 -0.213 0.000 2.812 364 T HA 0.585 4.935 4.350 0.000 0.000 0.282 364 T C -0.644 173.802 174.700 -0.424 0.000 0.990 364 T CA -0.397 61.519 62.100 -0.307 0.000 0.960 364 T CB 1.221 69.855 68.868 -0.391 0.000 0.948 364 T HN 0.328 nan 8.240 nan 0.000 0.438 365 L N 4.694 125.643 121.223 -0.456 0.000 2.317 365 L HA 0.816 5.156 4.340 0.000 0.000 0.281 365 L C -0.659 175.805 176.870 -0.677 0.000 1.024 365 L CA -0.882 53.519 54.840 -0.732 0.000 0.810 365 L CB 1.296 42.873 42.059 -0.803 0.000 1.240 365 L HN 0.700 nan 8.230 nan 0.000 0.427 366 W N 1.140 121.719 121.300 -1.202 0.000 2.959 366 W HA 0.342 5.002 4.660 0.000 0.000 0.358 366 W C 0.145 176.308 176.519 -0.594 0.000 1.228 366 W CA -0.711 56.151 57.345 -0.806 0.000 1.183 366 W CB 0.513 29.694 29.460 -0.464 0.000 1.467 366 W HN 0.465 nan 8.180 nan 0.000 0.578 367 T N -0.432 113.947 114.554 -0.291 0.000 3.081 367 T HA 0.430 4.780 4.350 0.000 0.000 0.255 367 T C 1.056 175.372 174.700 -0.639 0.000 1.113 367 T CA 1.010 62.973 62.100 -0.228 0.000 1.082 367 T CB -0.651 68.145 68.868 -0.120 0.000 0.939 367 T HN 1.977 nan 8.240 nan 0.000 0.506 368 G N 2.329 110.166 108.800 -1.605 0.000 2.829 368 G HA2 -0.016 3.944 3.960 0.000 0.000 0.628 368 G HA3 -0.016 3.944 3.960 0.000 0.000 0.628 368 G C -3.061 171.317 174.900 -0.870 0.000 1.412 368 G CA -0.670 43.377 45.100 -1.756 0.000 0.864 368 G HN 0.457 nan 8.290 nan 0.000 0.544 369 P HA 0.459 nan 4.420 nan 0.000 0.276 369 P C 0.772 177.984 177.300 -0.146 0.000 1.244 369 P CA 1.323 64.296 63.100 -0.211 0.000 0.801 369 P CB 0.725 32.336 31.700 -0.149 0.000 1.006 370 G N 1.334 110.067 108.800 -0.112 0.000 2.372 370 G HA2 -0.149 3.811 3.960 0.000 0.000 0.297 370 G HA3 -0.149 3.811 3.960 0.000 0.000 0.297 370 G C -1.951 172.910 174.900 -0.065 0.000 1.005 370 G CA -0.556 44.494 45.100 -0.085 0.000 1.173 370 G HN 0.537 nan 8.290 nan 0.000 0.511 371 P HA 0.312 nan 4.420 nan 0.000 0.269 371 P C 0.903 178.180 177.300 -0.038 0.000 1.215 371 P CA 0.351 63.428 63.100 -0.039 0.000 0.780 371 P CB 0.948 32.639 31.700 -0.015 0.000 0.898 372 S N 1.707 117.387 115.700 -0.033 0.000 2.633 372 S HA 0.201 4.672 4.470 0.000 0.000 0.257 372 S C 0.711 175.273 174.600 -0.064 0.000 1.265 372 S CA -0.674 57.505 58.200 -0.036 0.000 0.980 372 S CB -0.203 62.987 63.200 -0.016 0.000 1.017 372 S HN 0.353 nan 8.310 nan 0.000 0.577 373 I N 2.736 123.252 120.570 -0.090 0.000 2.357 373 I HA 0.121 4.291 4.170 0.000 0.000 0.300 373 I C 0.553 176.477 176.117 -0.323 0.000 1.159 373 I CA -0.348 60.852 61.300 -0.166 0.000 1.339 373 I CB -0.675 37.234 38.000 -0.151 0.000 1.458 373 I HN 0.664 nan 8.210 nan 0.000 0.577 374 N N 3.750 122.277 118.700 -0.287 0.000 2.177 374 N HA 0.091 4.831 4.740 0.000 0.000 0.218 374 N C 0.293 175.611 175.510 -0.321 0.000 1.182 374 N CA -0.232 52.649 53.050 -0.280 0.000 0.882 374 N CB 0.794 39.255 38.487 -0.043 0.000 1.052 374 N HN 0.414 nan 8.380 nan 0.000 0.519 375 G N 0.317 108.896 108.800 -0.370 0.000 2.384 375 G HA2 0.554 4.514 3.960 0.000 0.000 0.316 375 G HA3 0.554 4.514 3.960 0.000 0.000 0.316 375 G C -1.354 173.328 174.900 -0.363 0.000 1.160 375 G CA -0.480 44.511 45.100 -0.181 0.000 0.936 375 G HN 0.096 nan 8.290 nan 0.000 0.455 376 F N 1.576 121.509 119.950 -0.028 0.000 2.443 376 F HA 0.590 5.117 4.527 0.001 0.000 0.335 376 F C 0.460 176.209 175.800 -0.086 0.000 1.104 376 F CA -0.767 57.196 58.000 -0.062 0.000 1.013 376 F CB 2.257 41.234 39.000 -0.038 0.000 1.136 376 F HN 0.149 nan 8.300 nan 0.000 0.470 377 I N 3.354 123.941 120.570 0.029 0.000 2.439 377 I HA 0.241 4.411 4.170 0.000 0.000 0.285 377 I C -0.612 175.514 176.117 0.015 0.000 1.021 377 I CA -0.818 60.459 61.300 -0.037 0.000 1.091 377 I CB 1.386 39.243 38.000 -0.239 0.000 1.242 377 I HN 0.596 nan 8.210 nan 0.000 0.439 378 N N 5.177 123.896 118.700 0.032 0.000 2.725 378 N HA -0.207 4.533 4.740 0.000 0.000 0.251 378 N C -0.303 175.230 175.510 0.038 0.000 1.031 378 N CA 1.245 54.310 53.050 0.025 0.000 0.720 378 N CB -0.835 37.661 38.487 0.014 0.000 0.930 378 N HN 0.806 nan 8.380 nan 0.000 0.543 379 D N -3.227 117.208 120.400 0.058 0.000 3.076 379 D HA -0.157 4.483 4.640 0.000 0.000 0.218 379 D C -0.514 175.885 176.300 0.165 0.000 1.156 379 D CA 1.569 55.595 54.000 0.042 0.000 0.921 379 D CB -1.523 39.260 40.800 -0.028 0.000 1.113 379 D HN 0.430 nan 8.370 nan 0.000 0.418 380 T N 1.615 116.290 114.554 0.202 0.000 2.770 380 T HA 0.433 4.783 4.350 0.000 0.000 0.283 380 T C -2.496 172.281 174.700 0.128 0.000 0.988 380 T CA -1.276 60.923 62.100 0.165 0.000 0.957 380 T CB 2.492 71.395 68.868 0.058 0.000 0.930 380 T HN -0.158 nan 8.240 nan 0.000 0.443 381 P HA 0.159 nan 4.420 nan 0.000 0.270 381 P C 0.663 177.821 177.300 -0.236 0.000 1.242 381 P CA -0.188 62.692 63.100 -0.367 0.000 0.768 381 P CB 0.655 32.170 31.700 -0.309 0.000 0.820 382 V N 1.510 121.244 119.914 -0.300 0.000 3.426 382 V HA 0.407 4.527 4.120 0.000 0.000 0.271 382 V C 0.470 176.448 176.094 -0.193 0.000 1.530 382 V CA 0.253 62.408 62.300 -0.242 0.000 1.021 382 V CB -0.184 31.370 31.823 -0.448 0.000 0.824 382 V HN 0.197 nan 8.190 nan 0.000 0.432 383 I N 1.230 121.687 120.570 -0.189 0.000 2.582 383 I HA 0.533 4.703 4.170 0.000 0.000 0.292 383 I C -0.442 175.659 176.117 -0.028 0.000 1.066 383 I CA -0.750 60.536 61.300 -0.024 0.000 1.053 383 I CB 2.543 40.586 38.000 0.072 0.000 1.241 383 I HN 0.007 nan 8.210 nan 0.000 0.421 384 R N 4.162 124.670 120.500 0.013 0.000 2.234 384 R HA 0.489 4.829 4.340 0.000 0.000 0.324 384 R C -1.293 175.014 176.300 0.012 0.000 1.054 384 R CA -0.412 55.680 56.100 -0.012 0.000 0.912 384 R CB 0.780 31.066 30.300 -0.023 0.000 1.030 384 R HN 0.547 nan 8.270 nan 0.000 0.455 385 C N 4.332 123.621 119.300 -0.019 0.000 2.301 385 C HA 0.316 4.776 4.460 0.000 0.000 0.323 385 C C -0.366 174.526 174.990 -0.164 0.000 1.265 385 C CA -1.071 57.865 59.018 -0.136 0.000 1.503 385 C CB -0.393 27.358 27.740 0.019 0.000 2.195 385 C HN 0.727 nan 8.230 nan 0.000 0.477 386 F N 5.738 125.448 119.950 -0.400 0.000 2.391 386 F HA 0.735 5.262 4.527 0.001 0.000 0.359 386 F C -0.491 175.160 175.800 -0.249 0.000 1.122 386 F CA -0.659 57.183 58.000 -0.263 0.000 1.120 386 F CB 0.203 39.067 39.000 -0.225 0.000 1.142 386 F HN 0.380 nan 8.300 nan 0.000 0.483 387 I N 6.664 126.809 120.570 -0.709 0.000 2.533 387 I HA 0.278 4.448 4.170 0.000 0.000 0.290 387 I C -1.090 174.857 176.117 -0.283 0.000 1.056 387 I CA -0.748 60.355 61.300 -0.328 0.000 1.057 387 I CB 1.183 39.220 38.000 0.062 0.000 1.240 387 I HN 0.674 nan 8.210 nan 0.000 0.423 388 C N 7.799 127.029 119.300 -0.117 0.000 2.446 388 C HA 0.618 5.078 4.460 0.000 0.000 0.329 388 C C -0.747 174.285 174.990 0.070 0.000 1.166 388 C CA -0.411 58.593 59.018 -0.023 0.000 1.341 388 C CB 0.381 28.114 27.740 -0.012 0.000 1.970 388 C HN 0.681 nan 8.230 nan 0.000 0.452 389 L N 6.052 127.306 121.223 0.052 0.000 2.295 389 L HA 0.438 4.778 4.340 0.000 0.000 0.281 389 L C 0.152 176.969 176.870 -0.089 0.000 1.018 389 L CA 0.157 55.014 54.840 0.027 0.000 0.841 389 L CB 1.540 43.663 42.059 0.107 0.000 1.218 389 L HN 0.615 nan 8.230 nan 0.000 0.424 390 T N 2.406 116.899 114.554 -0.101 0.000 2.788 390 T HA 0.332 4.682 4.350 0.000 0.000 0.296 390 T C -0.158 174.470 174.700 -0.121 0.000 1.009 390 T CA -0.512 61.514 62.100 -0.122 0.000 0.949 390 T CB 1.103 69.908 68.868 -0.105 0.000 0.946 390 T HN 0.330 nan 8.240 nan 0.000 0.453 391 R N 3.454 123.887 120.500 -0.111 0.000 2.221 391 R HA 0.362 4.702 4.340 0.000 0.000 0.327 391 R C -0.231 176.031 176.300 -0.064 0.000 1.033 391 R CA -0.095 55.951 56.100 -0.090 0.000 0.887 391 R CB 0.138 30.397 30.300 -0.068 0.000 1.057 391 R HN 0.516 nan 8.270 nan 0.000 0.455 392 D N 1.175 121.542 120.400 -0.055 0.000 2.384 392 D HA 0.057 4.697 4.640 0.000 0.000 0.257 392 D C 0.990 177.275 176.300 -0.025 0.000 1.226 392 D CA 0.533 54.511 54.000 -0.037 0.000 1.129 392 D CB 0.355 41.135 40.800 -0.033 0.000 1.197 392 D HN 0.561 nan 8.370 nan 0.000 0.571 393 S N -0.051 115.638 115.700 -0.018 0.000 2.368 393 S HA -0.172 4.298 4.470 0.000 0.000 0.224 393 S C 1.417 176.016 174.600 -0.002 0.000 1.029 393 S CA 1.744 59.939 58.200 -0.009 0.000 0.988 393 S CB -0.041 63.155 63.200 -0.008 0.000 0.838 393 S HN 0.383 nan 8.310 nan 0.000 0.462 394 N N -0.564 118.135 118.700 -0.002 0.000 2.428 394 N HA 0.314 5.054 4.740 0.000 0.000 0.249 394 N C -0.248 175.268 175.510 0.011 0.000 1.092 394 N CA -0.060 52.996 53.050 0.010 0.000 0.833 394 N CB 0.233 38.728 38.487 0.014 0.000 1.575 394 N HN 0.316 nan 8.380 nan 0.000 0.476 395 L N 1.294 122.511 121.223 -0.010 0.000 2.360 395 L HA 0.563 4.903 4.340 0.000 0.000 0.271 395 L C -0.492 176.310 176.870 -0.112 0.000 1.057 395 L CA -1.149 53.669 54.840 -0.036 0.000 0.803 395 L CB 2.041 44.083 42.059 -0.028 0.000 1.207 395 L HN -0.212 nan 8.230 nan 0.000 0.445 396 V N 0.588 120.349 119.914 -0.255 0.000 2.435 396 V HA 0.335 4.455 4.120 0.000 0.000 0.290 396 V C 0.028 175.864 176.094 -0.431 0.000 1.030 396 V CA -0.477 61.576 62.300 -0.412 0.000 0.881 396 V CB 1.623 33.015 31.823 -0.718 0.000 0.983 396 V HN 0.760 nan 8.190 nan 0.000 0.445 397 T N 4.427 118.839 114.554 -0.236 0.000 2.767 397 T HA 0.488 4.838 4.350 0.000 0.000 0.284 397 T C -0.189 174.472 174.700 -0.065 0.000 0.973 397 T CA -0.332 61.692 62.100 -0.127 0.000 0.996 397 T CB 1.438 70.271 68.868 -0.059 0.000 0.927 397 T HN 0.354 nan 8.240 nan 0.000 0.456 398 V N 4.915 124.856 119.914 0.045 0.000 2.407 398 V HA 0.395 4.515 4.120 0.000 0.000 0.278 398 V C 0.351 176.581 176.094 0.228 0.000 1.037 398 V CA -0.825 61.603 62.300 0.213 0.000 0.900 398 V CB 1.078 33.157 31.823 0.427 0.000 0.983 398 V HN 0.817 nan 8.190 nan 0.000 0.459 399 N N 3.399 122.215 118.700 0.193 0.000 2.399 399 N HA 0.735 5.475 4.740 0.000 0.000 0.280 399 N C -0.986 174.638 175.510 0.189 0.000 1.008 399 N CA -0.108 53.050 53.050 0.179 0.000 0.894 399 N CB 2.194 40.777 38.487 0.161 0.000 1.273 399 N HN 0.810 nan 8.380 nan 0.000 0.486 400 A N 1.814 124.742 122.820 0.179 0.000 2.572 400 A HA 0.757 5.077 4.320 0.000 0.000 0.295 400 A C -1.126 176.425 177.584 -0.054 0.000 1.072 400 A CA -0.547 51.493 52.037 0.005 0.000 0.691 400 A CB 1.410 20.381 19.000 -0.047 0.000 1.291 400 A HN 0.682 nan 8.150 nan 0.000 0.404 401 S N -0.303 115.177 115.700 -0.366 0.000 2.547 401 S HA 0.876 5.347 4.470 0.000 0.000 0.270 401 S C -1.295 172.899 174.600 -0.677 0.000 1.150 401 S CA -0.649 57.378 58.200 -0.288 0.000 0.850 401 S CB 0.930 64.083 63.200 -0.078 0.000 1.118 401 S HN 0.854 nan 8.310 nan 0.000 0.461 402 F N 0.018 119.917 119.950 -0.085 0.000 2.578 402 F HA 0.736 5.263 4.527 -0.000 0.000 0.311 402 F C -0.735 174.889 175.800 -0.294 0.000 1.094 402 F CA -0.926 56.970 58.000 -0.174 0.000 0.923 402 F CB 2.526 41.386 39.000 -0.234 0.000 1.230 402 F HN 0.517 nan 8.300 nan 0.000 0.450 403 V N 1.844 121.741 119.914 -0.028 0.000 2.482 403 V HA 0.625 4.745 4.120 0.000 0.000 0.295 403 V C 0.168 176.313 176.094 0.085 0.000 1.026 403 V CA -0.942 61.331 62.300 -0.046 0.000 0.856 403 V CB 1.568 33.375 31.823 -0.027 0.000 1.001 403 V HN 0.951 nan 8.190 nan 0.000 0.424 404 G N 3.442 112.392 108.800 0.249 0.000 2.483 404 G HA2 0.551 4.511 3.960 0.000 0.000 0.248 404 G HA3 0.551 4.511 3.960 0.000 0.000 0.248 404 G C -0.489 174.531 174.900 0.200 0.000 1.248 404 G CA -0.086 45.253 45.100 0.399 0.000 0.838 404 G HN 0.579 nan 8.290 nan 0.000 0.566 405 E N -0.064 120.223 120.200 0.146 0.000 2.359 405 E HA 0.589 4.939 4.350 0.000 0.000 0.266 405 E C 0.929 177.582 176.600 0.089 0.000 0.920 405 E CA 0.134 56.584 56.400 0.082 0.000 0.788 405 E CB 1.635 31.352 29.700 0.027 0.000 1.279 405 E HN 0.920 nan 8.360 nan 0.000 0.438 406 G N 1.257 110.088 108.800 0.051 0.000 2.660 406 G HA2 -0.411 3.550 3.960 0.000 0.000 0.321 406 G HA3 -0.411 3.550 3.960 0.000 0.000 0.321 406 G C 0.969 175.888 174.900 0.033 0.000 1.246 406 G CA 0.739 45.861 45.100 0.037 0.000 1.000 406 G HN 0.693 nan 8.290 nan 0.000 0.550 407 G N -1.306 107.513 108.800 0.033 0.000 2.559 407 G HA2 0.143 4.103 3.960 0.000 0.000 0.216 407 G HA3 0.143 4.103 3.960 0.000 0.000 0.216 407 G C 1.255 176.036 174.900 -0.199 0.000 1.126 407 G CA 1.512 46.571 45.100 -0.069 0.000 0.778 407 G HN 0.633 nan 8.290 nan 0.000 0.543 408 Y N -0.954 119.278 120.300 -0.113 0.000 2.485 408 Y HA 0.307 4.858 4.550 0.000 0.000 0.260 408 Y C 2.448 178.349 175.900 0.000 0.000 1.173 408 Y CA -0.481 57.539 58.100 -0.134 0.000 1.252 408 Y CB 0.340 38.690 38.460 -0.184 0.000 1.123 408 Y HN 0.064 nan 8.280 nan 0.000 0.524 409 R N 0.360 120.929 120.500 0.114 0.000 2.081 409 R HA -0.094 4.246 4.340 0.000 0.000 0.235 409 R C -0.003 176.375 176.300 0.130 0.000 1.131 409 R CA 1.151 57.327 56.100 0.126 0.000 0.960 409 R CB 0.118 30.459 30.300 0.067 0.000 0.856 409 R HN 0.043 nan 8.270 nan 0.000 0.436 410 I N 1.997 122.598 120.570 0.052 0.000 2.404 410 I HA 0.218 4.388 4.170 0.000 0.000 0.293 410 I C -0.095 176.001 176.117 -0.036 0.000 0.992 410 I CA -0.936 60.389 61.300 0.042 0.000 1.149 410 I CB 1.652 39.657 38.000 0.009 0.000 1.315 410 I HN -0.082 nan 8.210 nan 0.000 0.446 411 V N 2.884 122.804 119.914 0.010 0.000 2.769 411 V HA 0.911 5.031 4.120 0.000 0.000 0.312 411 V C 0.036 176.126 176.094 -0.008 0.000 1.058 411 V CA -0.553 61.693 62.300 -0.091 0.000 0.952 411 V CB 1.601 33.382 31.823 -0.070 0.000 1.019 411 V HN 0.870 nan 8.190 nan 0.000 0.445 412 S N 1.741 117.398 115.700 -0.072 0.000 2.677 412 S HA 0.708 5.178 4.470 0.000 0.000 0.304 412 S C -2.170 172.454 174.600 0.040 0.000 1.108 412 S CA -1.578 56.616 58.200 -0.009 0.000 0.944 412 S CB 1.840 65.007 63.200 -0.054 0.000 1.127 412 S HN 0.535 nan 8.310 nan 0.000 0.511 413 P HA -0.050 nan 4.420 nan 0.000 0.220 413 P C 1.114 178.456 177.300 0.070 0.000 1.144 413 P CA 1.553 64.711 63.100 0.096 0.000 0.800 413 P CB -0.336 31.404 31.700 0.065 0.000 0.772 414 T N -5.500 109.056 114.554 0.004 0.000 3.163 414 T HA 0.136 4.486 4.350 0.000 0.000 0.252 414 T C 0.716 175.362 174.700 -0.091 0.000 1.056 414 T CA -0.362 61.725 62.100 -0.023 0.000 0.947 414 T CB -0.609 68.239 68.868 -0.034 0.000 1.016 414 T HN -0.062 nan 8.240 nan 0.000 0.554 415 Q N 2.371 122.063 119.800 -0.181 0.000 2.304 415 Q HA 0.180 4.520 4.340 0.000 0.000 0.301 415 Q C -0.344 175.485 176.000 -0.284 0.000 1.063 415 Q CA 0.260 55.815 55.803 -0.414 0.000 0.947 415 Q CB 0.287 28.421 28.738 -1.006 0.000 1.201 415 Q HN 0.363 nan 8.270 nan 0.000 0.389 416 S N 3.740 119.317 115.700 -0.204 0.000 2.533 416 S HA 0.049 4.520 4.470 0.000 0.000 0.282 416 S C -0.374 174.292 174.600 0.111 0.000 1.304 416 S CA -0.458 57.725 58.200 -0.027 0.000 1.063 416 S CB 0.498 63.693 63.200 -0.008 0.000 0.881 416 S HN 0.589 nan 8.310 nan 0.000 0.493 417 Q N 1.642 121.578 119.800 0.226 0.000 2.421 417 Q HA 0.448 4.788 4.340 0.000 0.000 0.255 417 Q C -0.433 175.801 176.000 0.391 0.000 1.013 417 Q CA 0.268 56.282 55.803 0.352 0.000 0.895 417 Q CB 0.380 29.262 28.738 0.240 0.000 1.271 417 Q HN 0.679 nan 8.270 nan 0.000 0.460 418 F N -2.796 117.309 119.950 0.258 0.000 2.693 418 F HA 0.619 5.146 4.527 0.000 0.000 0.309 418 F C -1.243 174.703 175.800 0.244 0.000 1.129 418 F CA -1.085 57.033 58.000 0.197 0.000 0.948 418 F CB 1.195 40.290 39.000 0.159 0.000 1.315 418 F HN 0.256 nan 8.300 nan 0.000 0.447 419 S N 1.725 117.609 115.700 0.306 0.000 2.501 419 S HA 0.758 5.228 4.470 0.000 0.000 0.301 419 S C -0.968 173.828 174.600 0.327 0.000 1.096 419 S CA -0.774 57.542 58.200 0.194 0.000 1.063 419 S CB 1.594 64.852 63.200 0.096 0.000 1.042 419 S HN 0.612 nan 8.310 nan 0.000 0.494 420 L N 3.515 124.925 121.223 0.312 0.000 2.295 420 L HA 0.548 4.889 4.340 0.000 0.000 0.281 420 L C -0.893 176.129 176.870 0.253 0.000 1.018 420 L CA -0.334 54.698 54.840 0.321 0.000 0.841 420 L CB 0.639 42.944 42.059 0.411 0.000 1.218 420 L HN 0.493 nan 8.230 nan 0.000 0.424 421 I N 3.596 124.257 120.570 0.151 0.000 2.359 421 I HA 0.384 4.555 4.170 0.000 0.000 0.294 421 I C -0.065 176.064 176.117 0.021 0.000 0.987 421 I CA -0.321 61.019 61.300 0.067 0.000 1.225 421 I CB 1.651 39.664 38.000 0.021 0.000 1.366 421 I HN 0.520 nan 8.210 nan 0.000 0.466 422 M N 5.756 125.343 119.600 -0.022 0.000 2.180 422 M HA 0.386 4.867 4.480 0.000 0.000 0.350 422 M C -0.611 175.493 176.300 -0.327 0.000 1.125 422 M CA -0.321 54.839 55.300 -0.233 0.000 1.031 422 M CB 1.297 33.771 32.600 -0.209 0.000 1.623 422 M HN 0.481 nan 8.290 nan 0.000 0.451 423 E N 2.850 122.778 120.200 -0.454 0.000 2.171 423 E HA 0.572 4.922 4.350 0.000 0.000 0.271 423 E C -1.544 174.774 176.600 -0.469 0.000 0.916 423 E CA -0.377 55.855 56.400 -0.281 0.000 0.774 423 E CB 1.863 31.475 29.700 -0.145 0.000 1.128 423 E HN 0.403 nan 8.360 nan 0.000 0.403 424 F N 1.560 121.561 119.950 0.086 0.000 2.546 424 F HA 0.198 4.725 4.527 0.000 0.000 0.320 424 F C 0.589 176.498 175.800 0.182 0.000 1.076 424 F CA -1.153 56.945 58.000 0.163 0.000 0.928 424 F CB 1.247 40.385 39.000 0.229 0.000 1.189 424 F HN 0.403 nan 8.300 nan 0.000 0.465 425 D N 0.347 120.964 120.400 0.363 0.000 2.447 425 D HA 0.055 4.695 4.640 0.000 0.000 0.265 425 D C 0.905 177.337 176.300 0.221 0.000 1.250 425 D CA -0.434 53.698 54.000 0.220 0.000 1.046 425 D CB 0.275 41.189 40.800 0.190 0.000 1.095 425 D HN 0.750 nan 8.370 nan 0.000 0.555 426 Q N -1.248 118.516 119.800 -0.060 0.000 2.437 426 Q HA -0.067 4.273 4.340 0.000 0.000 0.210 426 Q C 0.522 176.398 176.000 -0.208 0.000 0.972 426 Q CA 1.057 56.736 55.803 -0.207 0.000 0.903 426 Q CB -0.429 28.007 28.738 -0.504 0.000 0.967 426 Q HN 0.410 nan 8.270 nan 0.000 0.486 427 F N 0.252 120.364 119.950 0.270 0.000 2.641 427 F HA 0.444 4.971 4.527 0.000 0.000 0.302 427 F C 1.346 177.321 175.800 0.292 0.000 1.098 427 F CA -0.088 58.055 58.000 0.238 0.000 1.318 427 F CB 0.744 39.840 39.000 0.160 0.000 1.035 427 F HN 0.207 nan 8.300 nan 0.000 0.551 428 G N 0.504 109.573 108.800 0.447 0.000 2.143 428 G HA2 -0.280 3.680 3.960 0.000 0.000 0.248 428 G HA3 -0.280 3.680 3.960 0.000 0.000 0.248 428 G C 0.147 175.455 174.900 0.681 0.000 0.991 428 G CA -0.374 44.971 45.100 0.410 0.000 0.689 428 G HN 0.404 nan 8.290 nan 0.000 0.522 429 Q N -0.396 119.804 119.800 0.666 0.000 2.295 429 Q HA 0.526 4.866 4.340 0.000 0.000 0.259 429 Q C 0.448 176.787 176.000 0.565 0.000 0.976 429 Q CA -0.799 55.420 55.803 0.695 0.000 0.923 429 Q CB 1.744 30.764 28.738 0.469 0.000 1.185 429 Q HN 0.363 nan 8.270 nan 0.000 0.410 430 L N 3.387 124.915 121.223 0.508 0.000 2.559 430 L HA 0.033 4.373 4.340 0.000 0.000 0.274 430 L C -0.454 176.388 176.870 -0.046 0.000 1.205 430 L CA 1.112 55.888 54.840 -0.107 0.000 0.907 430 L CB 0.219 41.979 42.059 -0.498 0.000 1.153 430 L HN 0.635 nan 8.230 nan 0.000 0.490 431 M N 2.928 122.434 119.600 -0.156 0.000 2.371 431 M HA 0.220 4.700 4.480 0.000 0.000 0.301 431 M C 1.402 177.642 176.300 -0.099 0.000 1.173 431 M CA -0.015 55.246 55.300 -0.066 0.000 1.020 431 M CB 1.516 34.083 32.600 -0.054 0.000 1.490 431 M HN 0.753 nan 8.290 nan 0.000 0.485 432 S N -1.915 113.751 115.700 -0.056 0.000 2.562 432 S HA -0.044 4.426 4.470 0.000 0.000 0.221 432 S C 1.241 175.785 174.600 -0.094 0.000 0.975 432 S CA 0.786 58.945 58.200 -0.068 0.000 0.918 432 S CB -0.810 62.364 63.200 -0.044 0.000 0.772 432 S HN 0.880 nan 8.310 nan 0.000 0.531 433 T N -1.984 112.518 114.554 -0.088 0.000 3.040 433 T HA 0.408 4.758 4.350 0.000 0.000 0.250 433 T C 1.062 175.717 174.700 -0.074 0.000 1.058 433 T CA 0.147 62.200 62.100 -0.078 0.000 0.988 433 T CB -0.083 68.751 68.868 -0.057 0.000 0.993 433 T HN 0.386 nan 8.240 nan 0.000 0.519 434 G N 1.281 110.028 108.800 -0.090 0.000 2.621 434 G HA2 0.314 4.274 3.960 0.000 0.000 0.271 434 G HA3 0.314 4.274 3.960 0.000 0.000 0.271 434 G C 0.395 175.294 174.900 -0.002 0.000 1.236 434 G CA -0.638 44.426 45.100 -0.060 0.000 0.958 434 G HN 0.270 nan 8.290 nan 0.000 0.512 435 N N -1.248 117.488 118.700 0.060 0.000 2.331 435 N HA 0.018 4.758 4.740 0.000 0.000 0.180 435 N C 0.361 176.002 175.510 0.217 0.000 1.019 435 N CA 0.704 53.847 53.050 0.156 0.000 0.881 435 N CB 0.109 38.699 38.487 0.173 0.000 0.972 435 N HN 0.331 nan 8.380 nan 0.000 0.435 436 I N 1.049 121.686 120.570 0.113 0.000 2.382 436 I HA 0.285 4.455 4.170 0.000 0.000 0.286 436 I C -0.833 175.234 176.117 -0.082 0.000 1.002 436 I CA -0.842 60.497 61.300 0.066 0.000 1.135 436 I CB 1.320 39.348 38.000 0.047 0.000 1.288 436 I HN 0.161 nan 8.210 nan 0.000 0.448 437 N N 2.073 120.742 118.700 -0.052 0.000 2.972 437 N HA 0.245 4.985 4.740 0.000 0.000 0.262 437 N C 0.272 175.723 175.510 -0.097 0.000 1.478 437 N CA -0.664 52.304 53.050 -0.137 0.000 0.841 437 N CB 0.889 39.320 38.487 -0.094 0.000 1.512 437 N HN 0.294 nan 8.380 nan 0.000 0.548 438 S N -2.254 113.396 115.700 -0.083 0.000 2.555 438 S HA -0.122 4.348 4.470 0.000 0.000 0.230 438 S C 1.361 176.004 174.600 0.071 0.000 0.978 438 S CA 1.049 59.262 58.200 0.022 0.000 0.934 438 S CB -1.365 61.872 63.200 0.061 0.000 0.766 438 S HN 0.824 nan 8.310 nan 0.000 0.533 439 T N -0.114 114.463 114.554 0.038 0.000 3.035 439 T HA 0.042 4.392 4.350 0.000 0.000 0.268 439 T C 0.954 175.716 174.700 0.104 0.000 1.109 439 T CA 0.871 63.001 62.100 0.050 0.000 1.119 439 T CB -0.844 68.014 68.868 -0.017 0.000 0.900 439 T HN 0.636 nan 8.240 nan 0.000 0.503 440 T N -0.746 113.890 114.554 0.136 0.000 2.949 440 T HA 0.501 4.851 4.350 0.000 0.000 0.287 440 T C -0.224 174.573 174.700 0.163 0.000 1.034 440 T CA -0.755 61.433 62.100 0.147 0.000 1.018 440 T CB 1.198 70.164 68.868 0.162 0.000 1.135 440 T HN 0.045 nan 8.240 nan 0.000 0.532 441 T N 2.838 117.472 114.554 0.133 0.000 2.866 441 T HA 0.218 4.568 4.350 0.000 0.000 0.293 441 T C -0.798 174.052 174.700 0.250 0.000 1.005 441 T CA 0.044 62.226 62.100 0.136 0.000 1.162 441 T CB -0.501 68.391 68.868 0.040 0.000 0.968 441 T HN 0.570 nan 8.240 nan 0.000 0.530 442 W N 1.805 123.115 121.300 0.017 0.000 3.707 442 W HA 0.470 5.130 4.660 0.000 0.000 0.294 442 W C -0.411 176.144 176.519 0.061 0.000 1.248 442 W CA -0.514 56.841 57.345 0.017 0.000 1.217 442 W CB 1.524 31.009 29.460 0.041 0.000 1.306 442 W HN 1.036 nan 8.180 nan 0.000 0.532 443 G N 2.403 110.786 108.800 -0.694 0.000 2.333 443 G HA2 0.122 4.083 3.960 0.000 0.000 0.288 443 G HA3 0.122 4.083 3.960 0.000 0.000 0.288 443 G C -1.756 172.835 174.900 -0.516 0.000 1.286 443 G CA -0.986 43.822 45.100 -0.486 0.000 0.865 443 G HN 0.497 nan 8.290 nan 0.000 0.506 444 E N 0.130 120.191 120.200 -0.232 0.000 2.331 444 E HA 0.413 4.763 4.350 0.000 0.000 0.272 444 E C -0.187 176.348 176.600 -0.109 0.000 1.036 444 E CA -0.492 55.774 56.400 -0.224 0.000 0.864 444 E CB 0.789 30.478 29.700 -0.019 0.000 1.035 444 E HN 0.450 nan 8.360 nan 0.000 0.408 445 K N 5.585 125.785 120.400 -0.333 0.000 2.264 445 K HA 0.302 4.622 4.320 0.000 0.000 0.277 445 K C -2.423 174.034 176.600 -0.237 0.000 1.067 445 K CA -2.109 53.919 56.287 -0.432 0.000 0.900 445 K CB 0.891 32.635 32.500 -1.259 0.000 1.124 445 K HN 0.281 nan 8.250 nan 0.000 0.469 446 P HA -0.026 nan 4.420 nan 0.000 0.271 446 P C -1.033 176.261 177.300 -0.009 0.000 1.216 446 P CA -0.376 62.720 63.100 -0.006 0.000 0.776 446 P CB 0.369 32.093 31.700 0.041 0.000 0.881 447 W N 2.932 124.165 121.300 -0.111 0.000 2.295 447 W HA 0.317 4.977 4.660 0.000 0.000 0.335 447 W C 1.244 177.723 176.519 -0.067 0.000 1.351 447 W CA 2.309 59.594 57.345 -0.101 0.000 1.273 447 W CB -0.053 29.361 29.460 -0.078 0.000 1.214 447 W HN 0.805 nan 8.180 nan 0.000 0.563 448 G N 3.134 111.570 108.800 -0.607 0.000 2.213 448 G HA2 -0.284 3.677 3.960 0.000 0.000 0.226 448 G HA3 -0.284 3.677 3.960 0.000 0.000 0.226 448 G C -0.456 174.293 174.900 -0.251 0.000 0.992 448 G CA 0.172 44.983 45.100 -0.482 0.000 0.632 448 G HN 1.162 nan 8.290 nan 0.000 0.511 449 N N -1.657 116.936 118.700 -0.178 0.000 3.020 449 N HA 0.496 5.236 4.740 0.000 0.000 0.248 449 N C -0.362 175.148 175.510 -0.000 0.000 1.480 449 N CA -0.739 52.268 53.050 -0.072 0.000 0.874 449 N CB 0.108 38.589 38.487 -0.010 0.000 1.433 449 N HN -0.147 nan 8.380 nan 0.000 0.530 450 N N -0.761 118.007 118.700 0.113 0.000 2.279 450 N HA 0.092 4.832 4.740 0.000 0.000 0.226 450 N C -0.391 175.353 175.510 0.389 0.000 1.126 450 N CA 0.109 53.370 53.050 0.352 0.000 0.846 450 N CB -0.143 38.509 38.487 0.275 0.000 1.050 450 N HN 0.813 nan 8.380 nan 0.000 0.502 451 T N -2.071 112.633 114.554 0.251 0.000 2.766 451 T HA 0.347 4.697 4.350 0.000 0.000 0.295 451 T C 0.389 175.291 174.700 0.337 0.000 1.024 451 T CA -0.405 61.819 62.100 0.207 0.000 1.018 451 T CB 1.231 70.173 68.868 0.125 0.000 1.002 451 T HN -0.197 nan 8.240 nan 0.000 0.532 452 V N 2.719 122.755 119.914 0.203 0.000 2.378 452 V HA 0.337 4.458 4.120 0.000 0.000 0.288 452 V C -0.354 175.821 176.094 0.135 0.000 1.016 452 V CA -0.824 61.589 62.300 0.188 0.000 0.840 452 V CB 1.459 33.303 31.823 0.035 0.000 0.994 452 V HN 0.846 nan 8.190 nan 0.000 0.431 453 Q N 6.893 126.777 119.800 0.140 0.000 2.465 453 Q HA 0.307 4.647 4.340 0.000 0.000 0.237 453 Q C -1.902 174.236 176.000 0.231 0.000 1.051 453 Q CA -1.851 54.044 55.803 0.153 0.000 0.874 453 Q CB 1.901 30.725 28.738 0.144 0.000 1.207 453 Q HN 0.502 nan 8.270 nan 0.000 0.508 454 P HA 0.014 nan 4.420 nan 0.000 0.245 454 P C 0.001 177.527 177.300 0.378 0.000 1.206 454 P CA 0.122 63.421 63.100 0.332 0.000 0.781 454 P CB 0.615 32.455 31.700 0.233 0.000 0.994 455 R N 1.643 122.275 120.500 0.219 0.000 2.351 455 R HA 0.243 4.583 4.340 0.000 0.000 0.318 455 R C -2.095 174.072 176.300 -0.222 0.000 1.055 455 R CA -1.528 54.593 56.100 0.035 0.000 0.968 455 R CB -0.463 29.845 30.300 0.013 0.000 0.974 455 R HN 0.156 nan 8.270 nan 0.000 0.439 456 P HA -0.032 nan 4.420 nan 0.000 0.267 456 P C -0.617 176.091 177.300 -0.987 0.000 1.200 456 P CA 0.195 62.449 63.100 -1.410 0.000 0.772 456 P CB 0.936 32.174 31.700 -0.771 0.000 0.855 457 S N -0.021 114.877 115.700 -1.336 0.000 2.569 457 S HA 0.331 4.801 4.470 0.000 0.000 0.280 457 S C 1.041 175.394 174.600 -0.411 0.000 1.111 457 S CA -0.470 57.354 58.200 -0.628 0.000 0.887 457 S CB 0.417 63.361 63.200 -0.427 0.000 1.095 457 S HN 0.672 nan 8.310 nan 0.000 0.476 458 H N 1.306 120.293 119.070 -0.138 0.000 2.390 458 H HA -0.094 4.462 4.556 0.000 0.000 0.298 458 H C 1.809 177.208 175.328 0.117 0.000 1.106 458 H CA 2.543 58.593 56.048 0.005 0.000 1.297 458 H CB -1.149 28.614 29.762 0.001 0.000 1.375 458 H HN 0.612 nan 8.280 nan 0.000 0.509 459 T N -3.137 111.118 114.554 -0.498 0.000 2.897 459 T HA -0.211 4.139 4.350 0.000 0.000 0.271 459 T C 1.406 176.216 174.700 0.183 0.000 1.084 459 T CA 0.988 63.000 62.100 -0.147 0.000 1.123 459 T CB -0.583 68.164 68.868 -0.202 0.000 0.865 459 T HN 0.456 nan 8.240 nan 0.000 0.496 460 W N 2.207 123.477 121.300 -0.051 0.000 2.364 460 W HA 0.131 4.791 4.660 0.001 0.000 0.281 460 W C 2.438 178.967 176.519 0.018 0.000 1.219 460 W CA 0.082 57.437 57.345 0.016 0.000 1.220 460 W CB -0.686 28.832 29.460 0.096 0.000 1.127 460 W HN 0.317 nan 8.180 nan 0.000 0.556 461 K N 0.466 121.033 120.400 0.279 0.000 2.211 461 K HA -0.180 4.141 4.320 0.000 0.000 0.204 461 K C 1.813 178.428 176.600 0.025 0.000 1.047 461 K CA 1.194 57.565 56.287 0.139 0.000 0.935 461 K CB -0.432 32.195 32.500 0.211 0.000 0.728 461 K HN 0.162 nan 8.250 nan 0.000 0.452 462 L N 0.108 121.369 121.223 0.064 0.000 2.275 462 L HA -0.187 4.153 4.340 0.000 0.000 0.215 462 L C 2.132 178.993 176.870 -0.014 0.000 1.119 462 L CA 0.485 55.342 54.840 0.028 0.000 0.790 462 L CB -0.280 41.802 42.059 0.039 0.000 0.919 462 L HN 0.305 nan 8.230 nan 0.000 0.443 463 C N -0.524 118.749 119.300 -0.044 0.000 2.539 463 C HA 0.111 4.571 4.460 0.000 0.000 0.271 463 C C 1.385 176.324 174.990 -0.084 0.000 1.412 463 C CA -0.405 58.570 59.018 -0.072 0.000 1.729 463 C CB -0.833 26.846 27.740 -0.101 0.000 1.739 463 C HN 0.294 nan 8.230 nan 0.000 0.570 464 M N 2.116 121.574 119.600 -0.236 0.000 2.288 464 M HA 0.290 4.771 4.480 0.000 0.000 0.334 464 M C -2.457 173.696 176.300 -0.244 0.000 1.150 464 M CA -2.797 52.182 55.300 -0.536 0.000 1.118 464 M CB -0.171 31.654 32.600 -1.290 0.000 1.501 464 M HN -0.179 nan 8.290 nan 0.000 0.462 465 P HA 0.029 nan 4.420 nan 0.000 0.276 465 P C -0.274 177.152 177.300 0.210 0.000 1.253 465 P CA -0.218 62.747 63.100 -0.224 0.000 0.766 465 P CB -0.058 31.176 31.700 -0.775 0.000 0.845 466 N N 3.624 122.525 118.700 0.336 0.000 2.236 466 N HA -0.141 4.600 4.740 0.000 0.000 0.274 466 N C 1.282 176.946 175.510 0.257 0.000 1.339 466 N CA 0.454 53.651 53.050 0.245 0.000 0.845 466 N CB 0.289 38.854 38.487 0.130 0.000 1.091 466 N HN 0.382 nan 8.380 nan 0.000 0.489 467 R N 3.221 123.874 120.500 0.254 0.000 2.115 467 R HA -0.123 4.217 4.340 0.000 0.000 0.230 467 R C 1.741 178.078 176.300 0.061 0.000 1.111 467 R CA 1.364 57.565 56.100 0.168 0.000 0.976 467 R CB 0.046 30.398 30.300 0.087 0.000 0.870 467 R HN 0.744 nan 8.270 nan 0.000 0.445 468 E N -0.356 119.859 120.200 0.026 0.000 2.046 468 E HA -0.125 4.225 4.350 0.000 0.000 0.190 468 E C 1.743 178.288 176.600 -0.091 0.000 0.982 468 E CA 1.188 57.573 56.400 -0.024 0.000 0.800 468 E CB 0.178 29.865 29.700 -0.022 0.000 0.756 468 E HN 0.158 nan 8.360 nan 0.000 0.449 469 V N 0.334 120.137 119.914 -0.186 0.000 2.407 469 V HA -0.212 3.908 4.120 0.000 0.000 0.248 469 V C 0.761 176.524 176.094 -0.552 0.000 1.055 469 V CA 1.484 63.522 62.300 -0.436 0.000 1.049 469 V CB -0.438 30.977 31.823 -0.680 0.000 0.662 469 V HN 0.332 nan 8.190 nan 0.000 0.455 470 Y N -0.260 120.043 120.300 0.004 0.000 2.685 470 Y HA 0.271 4.821 4.550 0.000 0.000 0.339 470 Y C 1.870 177.756 175.900 -0.022 0.000 0.961 470 Y CA -0.224 57.866 58.100 -0.017 0.000 1.330 470 Y CB -0.204 38.231 38.460 -0.042 0.000 1.269 470 Y HN 0.208 nan 8.280 nan 0.000 0.566 471 S N -1.640 114.089 115.700 0.048 0.000 2.423 471 S HA -0.066 4.404 4.470 0.000 0.000 0.231 471 S C 1.002 175.615 174.600 0.022 0.000 1.014 471 S CA 0.874 59.087 58.200 0.021 0.000 0.965 471 S CB -0.522 62.674 63.200 -0.007 0.000 0.785 471 S HN 0.436 nan 8.310 nan 0.000 0.495 472 T N 0.016 114.592 114.554 0.036 0.000 2.888 472 T HA 0.668 5.019 4.350 0.000 0.000 0.284 472 T C -3.347 171.388 174.700 0.058 0.000 1.017 472 T CA -2.495 59.623 62.100 0.031 0.000 1.022 472 T CB 1.379 70.259 68.868 0.019 0.000 1.013 472 T HN -0.096 nan 8.240 nan 0.000 0.465 473 P HA 0.458 nan 4.420 nan 0.000 0.268 473 P C -0.864 176.443 177.300 0.012 0.000 1.205 473 P CA -0.293 62.808 63.100 0.001 0.000 0.771 473 P CB 0.374 32.054 31.700 -0.034 0.000 0.858 474 A N 1.896 124.703 122.820 -0.021 0.000 2.350 474 A HA 0.906 5.227 4.320 0.000 0.000 0.318 474 A C -0.894 176.626 177.584 -0.106 0.000 1.132 474 A CA -0.413 51.616 52.037 -0.013 0.000 0.811 474 A CB 1.520 20.563 19.000 0.071 0.000 1.313 474 A HN 0.573 nan 8.150 nan 0.000 0.454 475 A N -0.313 122.464 122.820 -0.071 0.000 2.606 475 A HA 0.822 5.142 4.320 0.000 0.000 0.293 475 A C -0.731 176.822 177.584 -0.052 0.000 1.082 475 A CA -0.422 51.550 52.037 -0.109 0.000 0.685 475 A CB 1.361 20.304 19.000 -0.096 0.000 1.284 475 A HN 1.009 nan 8.150 nan 0.000 0.408 476 T N 1.657 116.173 114.554 -0.063 0.000 2.949 476 T HA 0.452 4.803 4.350 0.000 0.000 0.300 476 T C -0.833 173.923 174.700 0.093 0.000 0.988 476 T CA 0.010 62.148 62.100 0.063 0.000 0.993 476 T CB 0.767 69.764 68.868 0.215 0.000 0.984 476 T HN 0.639 nan 8.240 nan 0.000 0.442 477 I N 3.015 123.631 120.570 0.077 0.000 2.331 477 I HA 0.596 4.767 4.170 0.000 0.000 0.292 477 I C -0.406 175.776 176.117 0.109 0.000 0.998 477 I CA 0.207 61.553 61.300 0.077 0.000 1.267 477 I CB 0.551 38.560 38.000 0.016 0.000 1.386 477 I HN 0.527 nan 8.210 nan 0.000 0.476 478 S N 6.404 122.189 115.700 0.142 0.000 2.595 478 S HA 0.484 4.954 4.470 0.000 0.000 0.281 478 S C -0.603 174.026 174.600 0.050 0.000 1.117 478 S CA -0.758 57.492 58.200 0.083 0.000 0.873 478 S CB 1.875 65.108 63.200 0.055 0.000 1.108 478 S HN 0.698 nan 8.310 nan 0.000 0.477 479 R N 0.232 120.744 120.500 0.020 0.000 2.638 479 R HA 0.103 4.443 4.340 0.000 0.000 0.268 479 R C -0.719 175.598 176.300 0.027 0.000 1.006 479 R CA 0.433 56.542 56.100 0.015 0.000 1.088 479 R CB 0.014 30.318 30.300 0.006 0.000 0.950 479 R HN 0.628 nan 8.270 nan 0.000 0.419 480 C N 5.420 124.746 119.300 0.042 0.000 2.814 480 C HA 0.475 4.935 4.460 0.000 0.000 0.269 480 C C 0.515 175.547 174.990 0.070 0.000 1.090 480 C CA -0.324 58.742 59.018 0.080 0.000 1.492 480 C CB -0.461 27.366 27.740 0.144 0.000 1.825 480 C HN 0.982 nan 8.230 nan 0.000 0.442 481 G N 4.696 113.526 108.800 0.050 0.000 2.353 481 G HA2 0.411 4.371 3.960 0.000 0.000 0.239 481 G HA3 0.411 4.371 3.960 0.000 0.000 0.239 481 G C -0.540 174.395 174.900 0.058 0.000 1.295 481 G CA -0.022 45.105 45.100 0.045 0.000 0.884 481 G HN 0.825 nan 8.290 nan 0.000 0.537 482 L N 1.959 123.224 121.223 0.069 0.000 2.329 482 L HA 0.303 4.643 4.340 0.000 0.000 0.279 482 L C 0.392 177.299 176.870 0.060 0.000 1.014 482 L CA -0.747 54.142 54.840 0.081 0.000 0.814 482 L CB 1.788 43.938 42.059 0.150 0.000 1.257 482 L HN 0.622 nan 8.230 nan 0.000 0.424 483 D N 1.143 121.569 120.400 0.042 0.000 2.708 483 D HA -0.185 4.455 4.640 0.000 0.000 0.236 483 D C 1.097 177.411 176.300 0.024 0.000 1.146 483 D CA 1.015 55.035 54.000 0.033 0.000 0.662 483 D CB -0.256 40.573 40.800 0.048 0.000 1.059 483 D HN 0.616 nan 8.370 nan 0.000 0.428 484 S N -0.957 114.754 115.700 0.018 0.000 2.383 484 S HA -0.066 4.404 4.470 0.000 0.000 0.227 484 S C 2.147 176.752 174.600 0.009 0.000 1.026 484 S CA 0.965 59.174 58.200 0.015 0.000 0.981 484 S CB 0.039 63.245 63.200 0.011 0.000 0.818 484 S HN 0.541 nan 8.310 nan 0.000 0.472 485 I N 1.821 122.393 120.570 0.003 0.000 2.179 485 I HA -0.200 3.970 4.170 0.000 0.000 0.242 485 I C 2.749 178.868 176.117 0.003 0.000 1.088 485 I CA 1.176 62.475 61.300 -0.001 0.000 1.357 485 I CB -0.541 37.455 38.000 -0.007 0.000 1.051 485 I HN 0.264 nan 8.210 nan 0.000 0.409 486 A N 0.628 123.451 122.820 0.006 0.000 1.933 486 A HA -0.148 4.172 4.320 0.000 0.000 0.218 486 A C 2.199 179.790 177.584 0.012 0.000 1.175 486 A CA 2.011 54.053 52.037 0.009 0.000 0.628 486 A CB -0.904 18.103 19.000 0.012 0.000 0.814 486 A HN 0.403 nan 8.150 nan 0.000 0.444 487 V N -3.595 116.329 119.914 0.016 0.000 3.633 487 V HA 0.215 4.335 4.120 0.000 0.000 0.283 487 V C 0.433 176.536 176.094 0.014 0.000 1.305 487 V CA 0.815 63.126 62.300 0.018 0.000 1.153 487 V CB -0.681 31.158 31.823 0.026 0.000 0.950 487 V HN 0.472 nan 8.190 nan 0.000 0.432 488 D N 1.489 121.895 120.400 0.011 0.000 2.701 488 D HA -0.134 4.506 4.640 0.000 0.000 0.235 488 D C 1.302 177.608 176.300 0.009 0.000 1.155 488 D CA 1.511 55.516 54.000 0.008 0.000 0.649 488 D CB -1.442 39.362 40.800 0.006 0.000 1.050 488 D HN 1.495 nan 8.370 nan 0.000 0.425 489 G N -1.256 107.550 108.800 0.011 0.000 2.225 489 G HA2 -0.089 3.871 3.960 0.000 0.000 0.267 489 G HA3 -0.089 3.871 3.960 0.000 0.000 0.267 489 G C 0.563 175.471 174.900 0.014 0.000 1.024 489 G CA 0.687 45.794 45.100 0.012 0.000 0.784 489 G HN 1.435 nan 8.290 nan 0.000 0.507 490 A N 0.087 122.917 122.820 0.017 0.000 2.567 490 A HA 0.527 4.847 4.320 0.000 0.000 0.240 490 A C 0.136 177.732 177.584 0.020 0.000 1.053 490 A CA 0.180 52.227 52.037 0.018 0.000 0.755 490 A CB 0.356 19.369 19.000 0.021 0.000 0.978 490 A HN 0.197 nan 8.150 nan 0.000 0.507 491 P HA -0.173 nan 4.420 nan 0.000 0.216 491 P C 1.312 178.625 177.300 0.022 0.000 1.150 491 P CA 1.960 65.071 63.100 0.017 0.000 0.843 491 P CB 0.074 31.783 31.700 0.015 0.000 0.787 492 S N -2.025 113.690 115.700 0.025 0.000 2.671 492 S HA 0.127 4.597 4.470 0.000 0.000 0.220 492 S C 1.223 175.847 174.600 0.040 0.000 0.951 492 S CA -0.121 58.097 58.200 0.030 0.000 0.932 492 S CB -0.522 62.696 63.200 0.029 0.000 0.777 492 S HN -0.019 nan 8.310 nan 0.000 0.508 493 R N 1.052 121.576 120.500 0.040 0.000 2.546 493 R HA 0.414 4.754 4.340 0.000 0.000 0.320 493 R C -0.508 175.825 176.300 0.055 0.000 1.021 493 R CA -0.048 56.084 56.100 0.053 0.000 1.088 493 R CB 0.334 30.663 30.300 0.048 0.000 1.278 493 R HN 0.281 nan 8.270 nan 0.000 0.557 494 S N 1.125 116.849 115.700 0.040 0.000 2.501 494 S HA 0.599 5.070 4.470 0.000 0.000 0.301 494 S C 0.496 175.100 174.600 0.008 0.000 1.096 494 S CA -0.741 57.478 58.200 0.032 0.000 1.063 494 S CB 1.809 65.023 63.200 0.022 0.000 1.042 494 S HN 0.280 nan 8.310 nan 0.000 0.494 495 I N -0.735 119.825 120.570 -0.017 0.000 3.709 495 I HA 0.737 4.907 4.170 0.000 0.000 0.274 495 I C -1.022 175.054 176.117 -0.068 0.000 1.240 495 I CA -0.970 60.261 61.300 -0.116 0.000 1.076 495 I CB 1.107 38.899 38.000 -0.346 0.000 1.389 495 I HN 0.258 nan 8.210 nan 0.000 0.529 496 D N 0.495 120.830 120.400 -0.107 0.000 2.340 496 D HA 0.442 5.082 4.640 0.000 0.000 0.240 496 D C -1.629 174.631 176.300 -0.066 0.000 1.001 496 D CA -0.079 53.890 54.000 -0.050 0.000 0.888 496 D CB 2.301 43.071 40.800 -0.050 0.000 1.310 496 D HN 0.678 nan 8.370 nan 0.000 0.474 497 C N 2.882 122.167 119.300 -0.025 0.000 2.346 497 C HA 0.617 5.077 4.460 0.000 0.000 0.326 497 C C -0.448 174.540 174.990 -0.004 0.000 1.224 497 C CA -0.692 58.242 59.018 -0.140 0.000 1.408 497 C CB -0.259 27.423 27.740 -0.097 0.000 2.089 497 C HN 0.647 nan 8.230 nan 0.000 0.456 498 M N 6.327 125.831 119.600 -0.161 0.000 2.113 498 M HA 0.493 4.973 4.480 0.000 0.000 0.352 498 M C -0.882 175.188 176.300 -0.383 0.000 1.170 498 M CA -0.609 54.592 55.300 -0.165 0.000 1.053 498 M CB 0.923 33.434 32.600 -0.149 0.000 1.601 498 M HN 0.774 nan 8.290 nan 0.000 0.459 499 L N 7.408 128.235 121.223 -0.661 0.000 2.313 499 L HA 0.486 4.826 4.340 0.000 0.000 0.282 499 L C -1.176 175.367 176.870 -0.545 0.000 1.092 499 L CA 0.276 54.557 54.840 -0.930 0.000 0.831 499 L CB 0.442 41.549 42.059 -1.587 0.000 1.159 499 L HN 0.643 nan 8.230 nan 0.000 0.442 500 I N 6.399 126.691 120.570 -0.465 0.000 2.354 500 I HA 0.359 4.529 4.170 0.000 0.000 0.292 500 I C -0.463 175.446 176.117 -0.348 0.000 0.989 500 I CA -0.480 60.627 61.300 -0.321 0.000 1.188 500 I CB 1.390 39.257 38.000 -0.223 0.000 1.342 500 I HN 0.477 nan 8.210 nan 0.000 0.457 501 I N 6.495 126.862 120.570 -0.339 0.000 2.330 501 I HA 0.292 4.462 4.170 0.000 0.000 0.289 501 I C -0.013 175.941 176.117 -0.271 0.000 1.001 501 I CA -0.335 60.711 61.300 -0.422 0.000 1.193 501 I CB 0.839 38.427 38.000 -0.688 0.000 1.345 501 I HN 0.616 nan 8.210 nan 0.000 0.461 502 N N 3.294 121.882 118.700 -0.187 0.000 2.747 502 N HA -0.215 4.526 4.740 0.000 0.000 0.249 502 N C 0.072 175.544 175.510 -0.064 0.000 1.107 502 N CA 0.718 53.721 53.050 -0.079 0.000 0.707 502 N CB -1.003 37.468 38.487 -0.027 0.000 1.054 502 N HN 0.629 nan 8.380 nan 0.000 0.555 503 K N 1.302 121.653 120.400 -0.082 0.000 2.436 503 K HA 0.118 4.438 4.320 0.000 0.000 0.282 503 K C -2.250 174.323 176.600 -0.044 0.000 1.044 503 K CA -0.951 55.300 56.287 -0.061 0.000 1.028 503 K CB 0.532 32.990 32.500 -0.071 0.000 0.919 503 K HN -0.074 nan 8.250 nan 0.000 0.474 504 P HA 0.015 nan 4.420 nan 0.000 0.268 504 P C -1.437 175.846 177.300 -0.028 0.000 1.204 504 P CA 0.110 63.190 63.100 -0.034 0.000 0.768 504 P CB 0.641 32.322 31.700 -0.032 0.000 0.842 505 K N 2.299 122.683 120.400 -0.026 0.000 2.553 505 K HA 0.496 4.816 4.320 0.000 0.000 0.250 505 K C 0.632 177.218 176.600 -0.023 0.000 0.953 505 K CA -0.282 55.991 56.287 -0.022 0.000 0.800 505 K CB 1.085 33.572 32.500 -0.021 0.000 1.243 505 K HN 0.625 nan 8.250 nan 0.000 0.435 506 G N 1.736 110.523 108.800 -0.021 0.000 2.651 506 G HA2 -0.364 3.597 3.960 0.000 0.000 0.315 506 G HA3 -0.364 3.597 3.960 0.000 0.000 0.315 506 G C 0.557 175.443 174.900 -0.023 0.000 1.258 506 G CA 0.744 45.832 45.100 -0.020 0.000 1.002 506 G HN 1.140 nan 8.290 nan 0.000 0.551 507 V N -1.428 118.474 119.914 -0.021 0.000 3.444 507 V HA 0.747 4.867 4.120 0.000 0.000 0.308 507 V C 1.298 177.377 176.094 -0.025 0.000 1.371 507 V CA 0.805 63.091 62.300 -0.023 0.000 1.141 507 V CB -0.383 31.431 31.823 -0.015 0.000 1.037 507 V HN 2.076 nan 8.190 nan 0.000 0.433 508 A N 0.677 123.484 122.820 -0.022 0.000 2.445 508 A HA 0.467 4.787 4.320 0.000 0.000 0.242 508 A C 1.308 178.862 177.584 -0.051 0.000 1.075 508 A CA 0.823 52.855 52.037 -0.008 0.000 0.777 508 A CB 0.317 19.322 19.000 0.009 0.000 1.013 508 A HN 0.447 nan 8.150 nan 0.000 0.493 509 T N 0.721 115.231 114.554 -0.073 0.000 2.976 509 T HA 0.149 4.499 4.350 0.000 0.000 0.257 509 T C -0.317 174.121 174.700 -0.437 0.000 1.051 509 T CA 1.427 63.349 62.100 -0.296 0.000 1.141 509 T CB -0.227 68.393 68.868 -0.413 0.000 0.881 509 T HN 0.570 nan 8.240 nan 0.000 0.461 510 Y N 1.088 121.439 120.300 0.084 0.000 2.499 510 Y HA 0.560 5.110 4.550 0.000 0.000 0.347 510 Y C 0.204 176.209 175.900 0.175 0.000 0.987 510 Y CA -1.447 56.704 58.100 0.085 0.000 1.044 510 Y CB 1.828 40.318 38.460 0.050 0.000 1.245 510 Y HN -0.070 nan 8.280 nan 0.000 0.461 511 T N 0.312 115.007 114.554 0.236 0.000 2.909 511 T HA 0.813 5.163 4.350 0.000 0.000 0.299 511 T C -1.441 173.292 174.700 0.055 0.000 1.073 511 T CA -0.862 61.337 62.100 0.166 0.000 0.999 511 T CB 1.259 70.144 68.868 0.029 0.000 1.098 511 T HN 0.552 nan 8.240 nan 0.000 0.477 512 L N 2.040 123.305 121.223 0.070 0.000 2.376 512 L HA 0.604 4.944 4.340 0.000 0.000 0.275 512 L C -0.409 176.329 176.870 -0.219 0.000 0.987 512 L CA -0.755 54.001 54.840 -0.140 0.000 0.828 512 L CB 2.448 44.480 42.059 -0.045 0.000 1.249 512 L HN 0.821 nan 8.230 nan 0.000 0.409 513 T N 2.597 116.932 114.554 -0.365 0.000 2.792 513 T HA 0.539 4.889 4.350 0.000 0.000 0.280 513 T C -0.605 173.793 174.700 -0.503 0.000 0.990 513 T CA -0.294 61.638 62.100 -0.280 0.000 0.960 513 T CB 0.772 69.530 68.868 -0.182 0.000 0.939 513 T HN 0.089 nan 8.240 nan 0.000 0.439 514 F N 2.717 122.571 119.950 -0.160 0.000 2.334 514 F HA 0.484 5.011 4.527 0.000 0.000 0.367 514 F C 0.840 176.334 175.800 -0.509 0.000 1.115 514 F CA -0.940 56.845 58.000 -0.359 0.000 1.116 514 F CB 0.805 39.639 39.000 -0.278 0.000 1.230 514 F HN 0.228 nan 8.300 nan 0.000 0.484 515 R N 3.864 124.102 120.500 -0.438 0.000 2.295 515 R HA 0.511 4.851 4.340 0.000 0.000 0.324 515 R C -1.582 174.385 176.300 -0.555 0.000 0.968 515 R CA -0.540 55.336 56.100 -0.374 0.000 0.837 515 R CB 0.587 30.765 30.300 -0.202 0.000 1.133 515 R HN 0.410 nan 8.270 nan 0.000 0.450 516 F N 5.669 125.416 119.950 -0.338 0.000 2.405 516 F HA 0.412 4.939 4.527 0.000 0.000 0.355 516 F C -0.068 175.598 175.800 -0.223 0.000 1.121 516 F CA -0.424 57.368 58.000 -0.348 0.000 1.112 516 F CB 0.985 39.686 39.000 -0.498 0.000 1.126 516 F HN 0.199 nan 8.300 nan 0.000 0.481 517 L N 3.008 124.141 121.223 -0.150 0.000 2.350 517 L HA 0.459 4.799 4.340 0.000 0.000 0.260 517 L C -0.315 176.450 176.870 -0.176 0.000 1.015 517 L CA -1.165 53.629 54.840 -0.077 0.000 0.821 517 L CB 1.889 43.913 42.059 -0.060 0.000 1.370 517 L HN 0.564 nan 8.230 nan 0.000 0.416 518 N N 0.796 119.486 118.700 -0.016 0.000 2.780 518 N HA -0.219 4.521 4.740 0.000 0.000 0.248 518 N C 0.484 175.968 175.510 -0.043 0.000 1.102 518 N CA 0.753 53.797 53.050 -0.010 0.000 0.697 518 N CB -1.447 37.022 38.487 -0.031 0.000 1.028 518 N HN 0.553 nan 8.380 nan 0.000 0.554 519 F N 1.356 121.342 119.950 0.060 0.000 2.236 519 F HA -0.199 4.328 4.527 -0.000 0.000 0.302 519 F C 2.176 178.000 175.800 0.041 0.000 1.073 519 F CA 1.659 59.693 58.000 0.056 0.000 1.336 519 F CB -0.269 38.758 39.000 0.045 0.000 1.040 519 F HN 0.308 nan 8.300 nan 0.000 0.507 520 N N 0.843 119.662 118.700 0.197 0.000 2.571 520 N HA -0.135 4.605 4.740 0.000 0.000 0.189 520 N C 1.255 176.813 175.510 0.079 0.000 1.154 520 N CA 0.701 53.823 53.050 0.119 0.000 0.907 520 N CB -0.734 37.808 38.487 0.092 0.000 0.977 520 N HN 0.276 nan 8.380 nan 0.000 0.449 521 R N -0.243 120.295 120.500 0.064 0.000 2.193 521 R HA 0.189 4.529 4.340 0.000 0.000 0.213 521 R C 0.318 176.648 176.300 0.051 0.000 1.055 521 R CA 0.073 56.198 56.100 0.042 0.000 0.995 521 R CB -0.090 30.223 30.300 0.021 0.000 0.893 521 R HN 0.243 nan 8.270 nan 0.000 0.459 522 L N 1.225 122.493 121.223 0.075 0.000 2.456 522 L HA -0.011 4.329 4.340 0.000 0.000 0.272 522 L C 1.540 178.448 176.870 0.064 0.000 1.189 522 L CA -0.097 54.791 54.840 0.080 0.000 0.846 522 L CB 1.222 43.354 42.059 0.122 0.000 1.111 522 L HN 0.141 nan 8.230 nan 0.000 0.475 523 S N 0.180 115.912 115.700 0.053 0.000 2.527 523 S HA 0.266 4.736 4.470 0.000 0.000 0.222 523 S C 0.658 175.282 174.600 0.039 0.000 0.985 523 S CA 0.177 58.402 58.200 0.041 0.000 0.921 523 S CB 0.170 63.390 63.200 0.033 0.000 0.772 523 S HN 0.917 nan 8.310 nan 0.000 0.529 524 G N -0.444 108.385 108.800 0.048 0.000 2.340 524 G HA2 0.480 4.441 3.960 0.000 0.000 0.299 524 G HA3 0.480 4.441 3.960 0.000 0.000 0.299 524 G C -0.381 174.549 174.900 0.051 0.000 1.291 524 G CA -0.479 44.646 45.100 0.041 0.000 0.841 524 G HN 0.495 nan 8.290 nan 0.000 0.500 525 G N -0.526 108.296 108.800 0.037 0.000 2.321 525 G HA2 0.489 4.449 3.960 0.000 0.000 0.237 525 G HA3 0.489 4.449 3.960 0.000 0.000 0.237 525 G C -0.151 174.785 174.900 0.060 0.000 1.282 525 G CA 1.060 46.184 45.100 0.040 0.000 0.886 525 G HN 0.852 nan 8.290 nan 0.000 0.528 526 T N 2.163 116.770 114.554 0.088 0.000 2.952 526 T HA 0.289 4.639 4.350 0.000 0.000 0.305 526 T C -0.291 174.494 174.700 0.142 0.000 1.064 526 T CA -0.622 61.544 62.100 0.110 0.000 1.008 526 T CB 1.892 70.841 68.868 0.135 0.000 1.078 526 T HN 0.490 nan 8.240 nan 0.000 0.459 527 L N 3.111 124.407 121.223 0.122 0.000 2.513 527 L HA 0.286 4.626 4.340 0.000 0.000 0.272 527 L C -0.112 176.891 176.870 0.221 0.000 1.187 527 L CA -0.043 54.880 54.840 0.139 0.000 0.895 527 L CB -0.214 41.897 42.059 0.087 0.000 1.147 527 L HN 0.672 nan 8.230 nan 0.000 0.483 528 F N 6.056 126.056 119.950 0.083 0.000 2.659 528 F HA 0.234 4.761 4.527 -0.000 0.000 0.360 528 F C 0.338 176.197 175.800 0.097 0.000 1.218 528 F CA -0.326 57.740 58.000 0.110 0.000 1.317 528 F CB -0.579 38.501 39.000 0.133 0.000 1.697 528 F HN 0.478 nan 8.300 nan 0.000 0.637 529 K N 3.418 123.782 120.400 -0.059 0.000 2.530 529 K HA 0.230 4.550 4.320 0.000 0.000 0.230 529 K C -0.104 176.433 176.600 -0.105 0.000 1.002 529 K CA -0.421 55.806 56.287 -0.101 0.000 1.014 529 K CB 0.524 33.012 32.500 -0.019 0.000 1.286 529 K HN 0.449 nan 8.250 nan 0.000 0.480 530 T N 0.461 114.914 114.554 -0.168 0.000 2.868 530 T HA 0.152 4.503 4.350 0.000 0.000 0.292 530 T C 0.292 174.994 174.700 0.004 0.000 1.028 530 T CA -0.592 61.480 62.100 -0.047 0.000 1.059 530 T CB 0.755 69.660 68.868 0.062 0.000 0.991 530 T HN 0.383 nan 8.240 nan 0.000 0.531 531 D N 0.771 121.190 120.400 0.032 0.000 2.370 531 D HA 0.128 4.769 4.640 0.000 0.000 0.235 531 D C 0.097 176.419 176.300 0.036 0.000 1.228 531 D CA -0.281 53.733 54.000 0.024 0.000 0.884 531 D CB 0.305 41.119 40.800 0.024 0.000 1.201 531 D HN 0.439 nan 8.370 nan 0.000 0.456 532 V N 2.140 122.060 119.914 0.010 0.000 2.479 532 V HA 0.078 4.198 4.120 0.000 0.000 0.281 532 V C 0.407 176.509 176.094 0.014 0.000 1.031 532 V CA -0.009 62.302 62.300 0.018 0.000 1.038 532 V CB -0.211 31.611 31.823 -0.002 0.000 0.981 532 V HN 0.209 nan 8.190 nan 0.000 0.478 533 L N 5.022 126.270 121.223 0.041 0.000 2.331 533 L HA 0.698 5.038 4.340 0.000 0.000 0.275 533 L C 0.102 176.901 176.870 -0.118 0.000 1.022 533 L CA -0.294 54.512 54.840 -0.056 0.000 0.812 533 L CB 1.965 44.060 42.059 0.060 0.000 1.257 533 L HN 0.510 nan 8.230 nan 0.000 0.435 534 T N 1.701 116.040 114.554 -0.358 0.000 2.881 534 T HA 0.708 5.058 4.350 0.000 0.000 0.290 534 T C -0.938 173.443 174.700 -0.532 0.000 1.000 534 T CA -0.393 61.553 62.100 -0.257 0.000 0.978 534 T CB 1.223 70.018 68.868 -0.121 0.000 0.997 534 T HN 0.169 nan 8.240 nan 0.000 0.443 535 F N 0.485 120.485 119.950 0.083 0.000 2.629 535 F HA 0.752 5.280 4.527 0.000 0.000 0.316 535 F C 0.337 176.143 175.800 0.009 0.000 1.081 535 F CA -0.858 57.178 58.000 0.060 0.000 0.954 535 F CB 2.411 41.462 39.000 0.085 0.000 1.337 535 F HN 0.335 nan 8.300 nan 0.000 0.474 536 T N 0.931 115.617 114.554 0.220 0.000 2.952 536 T HA 0.596 4.946 4.350 0.000 0.000 0.305 536 T C -1.754 173.021 174.700 0.125 0.000 1.064 536 T CA -0.757 61.377 62.100 0.056 0.000 1.008 536 T CB 1.528 70.424 68.868 0.047 0.000 1.078 536 T HN 0.537 nan 8.240 nan 0.000 0.459 537 Y N -0.642 119.697 120.300 0.065 0.000 2.655 537 Y HA 0.799 5.349 4.550 0.000 0.000 0.336 537 Y C -1.023 174.974 175.900 0.161 0.000 1.154 537 Y CA -1.705 56.455 58.100 0.099 0.000 1.055 537 Y CB 0.278 38.673 38.460 -0.108 0.000 1.295 537 Y HN 0.333 nan 8.280 nan 0.000 0.465 538 V N 2.709 122.971 119.914 0.580 0.000 2.508 538 V HA 0.464 4.584 4.120 0.000 0.000 0.281 538 V C 0.958 177.300 176.094 0.412 0.000 1.041 538 V CA 0.239 62.748 62.300 0.349 0.000 1.016 538 V CB 0.457 32.395 31.823 0.192 0.000 0.984 538 V HN 1.047 nan 8.190 nan 0.000 0.478 539 G N 3.202 112.133 108.800 0.218 0.000 2.569 539 G HA2 0.348 4.308 3.960 0.000 0.000 0.249 539 G HA3 0.348 4.308 3.960 0.000 0.000 0.249 539 G C -0.132 174.849 174.900 0.134 0.000 1.216 539 G CA -0.209 44.997 45.100 0.176 0.000 0.845 539 G HN 0.758 nan 8.290 nan 0.000 0.568 540 E N 0.187 120.441 120.200 0.090 0.000 2.392 540 E HA 0.078 4.428 4.350 0.000 0.000 0.259 540 E C 0.313 176.957 176.600 0.073 0.000 1.108 540 E CA -0.357 56.089 56.400 0.078 0.000 0.916 540 E CB 0.403 30.112 29.700 0.015 0.000 0.989 540 E HN 0.398 nan 8.360 nan 0.000 0.432 541 N N 2.547 121.296 118.700 0.083 0.000 2.524 541 N HA 0.077 4.817 4.740 0.000 0.000 0.283 541 N C -0.195 175.372 175.510 0.095 0.000 1.142 541 N CA -0.447 52.648 53.050 0.076 0.000 0.984 541 N CB 1.123 39.648 38.487 0.064 0.000 1.155 541 N HN 0.488 nan 8.380 nan 0.000 0.467 542 Q N 0.000 119.858 119.800 0.096 0.000 2.315 542 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 542 Q CA 0.000 55.879 55.803 0.127 0.000 1.022 542 Q CB 0.000 28.815 28.738 0.129 0.000 1.108 542 Q HN 0.000 nan 8.270 nan 0.000 0.481