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 3d8f_1_B DATA FIRST_RESID 366 DATA SEQUENCE GIKCFAVRSL GWVEMTEEEL APGRSSVAVN NCIRQLSXXX XXXXXXXXXG DATA SEQUENCE WGEGKDLLLQ LEDETLKLVE PQSQALLHAQ PIISIRVWGV GXXXXXERDF DATA SEQUENCE AYVARDKLTQ MLKCHVFRCE APAKNIATSL HEICSKIMAE LEH 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 366 G HA2 0.000 nan 3.960 nan 0.000 0.244 366 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 366 G C 0.000 174.844 174.900 -0.093 0.000 0.946 366 G CA 0.000 45.059 45.100 -0.069 0.000 0.502 367 I N 1.171 121.679 120.570 -0.103 0.000 2.775 367 I HA 0.200 4.371 4.170 0.003 0.000 0.290 367 I C 0.445 176.450 176.117 -0.186 0.000 1.203 367 I CA -0.164 61.056 61.300 -0.132 0.000 1.433 367 I CB 0.480 38.406 38.000 -0.124 0.000 1.354 367 I HN 0.168 nan 8.210 nan 0.000 0.579 368 K N 4.939 125.191 120.400 -0.246 0.000 2.203 368 K HA 0.533 4.854 4.320 0.003 0.000 0.251 368 K C -1.044 175.248 176.600 -0.514 0.000 0.944 368 K CA -0.463 55.551 56.287 -0.455 0.000 0.829 368 K CB 2.149 34.324 32.500 -0.541 0.000 1.125 368 K HN 0.651 nan 8.250 nan 0.000 0.430 369 C N 4.030 122.942 119.300 -0.647 0.000 2.547 369 C HA 0.574 5.035 4.460 0.003 0.000 0.327 369 C C -1.363 173.339 174.990 -0.480 0.000 1.076 369 C CA -0.819 57.934 59.018 -0.442 0.000 1.390 369 C CB -1.399 26.190 27.740 -0.252 0.000 1.918 369 C HN 0.660 nan 8.230 nan 0.000 0.438 370 F N 4.808 124.678 119.950 -0.134 0.000 2.404 370 F HA 0.575 5.103 4.527 0.003 0.000 0.354 370 F C 0.976 176.724 175.800 -0.086 0.000 1.122 370 F CA -0.335 57.596 58.000 -0.115 0.000 1.080 370 F CB 1.100 40.005 39.000 -0.157 0.000 1.131 370 F HN 0.764 nan 8.300 nan 0.000 0.471 371 A N 3.570 126.458 122.820 0.112 0.000 2.524 371 A HA 0.550 4.871 4.320 0.003 0.000 0.250 371 A C -0.227 177.426 177.584 0.116 0.000 1.078 371 A CA -0.169 51.921 52.037 0.088 0.000 0.761 371 A CB -0.093 18.945 19.000 0.064 0.000 1.012 371 A HN 0.977 nan 8.150 nan 0.000 0.500 372 V N 0.691 120.677 119.914 0.121 0.000 3.087 372 V HA 0.755 4.877 4.120 0.003 0.000 0.306 372 V C -0.476 175.749 176.094 0.217 0.000 1.187 372 V CA -1.162 61.242 62.300 0.172 0.000 0.999 372 V CB 1.782 33.714 31.823 0.181 0.000 1.049 372 V HN 1.022 nan 8.190 nan 0.000 0.431 373 R N 2.117 122.759 120.500 0.237 0.000 2.294 373 R HA 0.616 4.958 4.340 0.003 0.000 0.319 373 R C 0.056 176.540 176.300 0.306 0.000 0.984 373 R CA -0.052 56.184 56.100 0.226 0.000 0.861 373 R CB 1.571 31.958 30.300 0.145 0.000 1.104 373 R HN 1.076 nan 8.270 nan 0.000 0.451 374 S N 3.661 119.558 115.700 0.329 0.000 2.549 374 S HA 0.121 4.592 4.470 0.003 0.000 0.279 374 S C 0.983 175.608 174.600 0.041 0.000 1.321 374 S CA -0.406 57.937 58.200 0.237 0.000 1.054 374 S CB 0.604 63.970 63.200 0.277 0.000 0.899 374 S HN 0.734 nan 8.310 nan 0.000 0.497 375 L N 4.138 125.307 121.223 -0.089 0.000 2.638 375 L HA 0.366 4.708 4.340 0.003 0.000 0.232 375 L C 1.177 177.954 176.870 -0.155 0.000 1.099 375 L CA 0.477 55.265 54.840 -0.087 0.000 0.883 375 L CB -0.343 41.676 42.059 -0.067 0.000 1.136 375 L HN 1.022 nan 8.230 nan 0.000 0.492 376 G N -0.251 108.427 108.800 -0.202 0.000 2.603 376 G HA2 -0.186 3.775 3.960 0.003 0.000 0.686 376 G HA3 -0.186 3.775 3.960 0.003 0.000 0.686 376 G C -1.103 173.668 174.900 -0.215 0.000 1.286 376 G CA -0.251 44.682 45.100 -0.278 0.000 0.871 376 G HN 0.228 nan 8.290 nan 0.000 0.568 377 W N -1.149 120.024 121.300 -0.212 0.000 2.804 377 W HA 0.813 5.475 4.660 0.002 0.000 0.352 377 W C -0.681 175.694 176.519 -0.241 0.000 1.153 377 W CA -0.933 56.229 57.345 -0.305 0.000 1.119 377 W CB 1.440 30.593 29.460 -0.513 0.000 1.448 377 W HN 0.851 nan 8.180 nan 0.000 0.600 378 V N 0.882 121.043 119.914 0.411 0.000 2.623 378 V HA 0.138 4.260 4.120 0.003 0.000 0.304 378 V C -0.102 176.124 176.094 0.220 0.000 1.054 378 V CA -0.947 61.563 62.300 0.350 0.000 0.882 378 V CB 1.322 33.192 31.823 0.078 0.000 1.002 378 V HN 0.683 nan 8.190 nan 0.000 0.424 379 E N 4.022 124.357 120.200 0.226 0.000 2.437 379 E HA 0.365 4.717 4.350 0.003 0.000 0.263 379 E C -0.787 175.792 176.600 -0.036 0.000 1.030 379 E CA 0.148 56.524 56.400 -0.041 0.000 0.934 379 E CB 0.707 30.402 29.700 -0.008 0.000 0.943 379 E HN 0.618 nan 8.360 nan 0.000 0.444 380 M N 1.747 121.300 119.600 -0.079 0.000 2.631 380 M HA 0.291 4.773 4.480 0.003 0.000 0.288 380 M C -0.720 175.551 176.300 -0.047 0.000 1.260 380 M CA -0.785 54.483 55.300 -0.052 0.000 0.842 380 M CB 2.507 35.074 32.600 -0.055 0.000 1.743 380 M HN 0.662 nan 8.290 nan 0.000 0.461 381 T N -2.894 111.641 114.554 -0.032 0.000 2.950 381 T HA 0.389 4.741 4.350 0.003 0.000 0.288 381 T C 0.477 175.164 174.700 -0.022 0.000 1.035 381 T CA -0.689 61.395 62.100 -0.026 0.000 1.028 381 T CB 1.758 70.614 68.868 -0.019 0.000 1.109 381 T HN 0.711 nan 8.240 nan 0.000 0.514 382 E N 0.234 120.423 120.200 -0.018 0.000 2.267 382 E HA -0.140 4.212 4.350 0.003 0.000 0.197 382 E C 1.702 178.295 176.600 -0.013 0.000 0.998 382 E CA 1.266 57.658 56.400 -0.013 0.000 0.830 382 E CB -0.086 29.608 29.700 -0.010 0.000 0.751 382 E HN 0.632 nan 8.360 nan 0.000 0.491 383 E N 0.350 120.541 120.200 -0.014 0.000 2.021 383 E HA -0.149 4.203 4.350 0.003 0.000 0.189 383 E C 1.991 178.582 176.600 -0.015 0.000 0.980 383 E CA 1.126 57.518 56.400 -0.013 0.000 0.803 383 E CB -0.537 29.156 29.700 -0.012 0.000 0.766 383 E HN 0.422 nan 8.360 nan 0.000 0.449 384 E N 1.052 121.243 120.200 -0.016 0.000 2.209 384 E HA -0.115 4.237 4.350 0.003 0.000 0.196 384 E C 1.923 178.510 176.600 -0.021 0.000 0.993 384 E CA 0.386 56.775 56.400 -0.018 0.000 0.819 384 E CB -0.052 29.636 29.700 -0.020 0.000 0.745 384 E HN 0.055 nan 8.360 nan 0.000 0.477 385 L N 0.679 121.890 121.223 -0.020 0.000 2.362 385 L HA 0.018 4.360 4.340 0.003 0.000 0.219 385 L C 0.971 177.827 176.870 -0.023 0.000 1.134 385 L CA 0.373 55.200 54.840 -0.022 0.000 0.807 385 L CB -1.193 40.856 42.059 -0.016 0.000 0.927 385 L HN 0.040 nan 8.230 nan 0.000 0.447 386 A N 1.024 123.833 122.820 -0.020 0.000 2.561 386 A HA 0.191 4.513 4.320 0.003 0.000 0.234 386 A C -2.022 175.548 177.584 -0.023 0.000 1.055 386 A CA -0.744 51.282 52.037 -0.019 0.000 0.756 386 A CB -0.638 18.353 19.000 -0.015 0.000 0.986 386 A HN 0.069 nan 8.150 nan 0.000 0.505 387 P HA 0.305 nan 4.420 nan 0.000 0.268 387 P C 1.192 178.478 177.300 -0.024 0.000 1.205 387 P CA 1.459 64.542 63.100 -0.028 0.000 0.771 387 P CB 0.786 32.470 31.700 -0.026 0.000 0.858 388 G N 2.335 111.119 108.800 -0.026 0.000 2.417 388 G HA2 -0.367 3.595 3.960 0.003 0.000 0.233 388 G HA3 -0.367 3.595 3.960 0.003 0.000 0.233 388 G C 1.437 176.325 174.900 -0.021 0.000 1.103 388 G CA 0.447 45.534 45.100 -0.021 0.000 0.647 388 G HN 0.564 nan 8.290 nan 0.000 0.512 389 R N 1.018 121.505 120.500 -0.021 0.000 2.100 389 R HA 0.120 4.462 4.340 0.003 0.000 0.220 389 R C 3.124 179.409 176.300 -0.024 0.000 1.091 389 R CA 1.772 57.860 56.100 -0.020 0.000 0.986 389 R CB -0.272 30.018 30.300 -0.018 0.000 0.888 389 R HN 0.653 nan 8.270 nan 0.000 0.444 390 S N -0.282 115.399 115.700 -0.031 0.000 2.374 390 S HA -0.199 4.273 4.470 0.003 0.000 0.227 390 S C 2.043 176.620 174.600 -0.040 0.000 1.037 390 S CA 1.902 60.080 58.200 -0.037 0.000 1.024 390 S CB -0.456 62.715 63.200 -0.047 0.000 0.861 390 S HN 0.294 nan 8.310 nan 0.000 0.456 391 S N 0.484 116.160 115.700 -0.041 0.000 2.382 391 S HA -0.048 4.423 4.470 0.003 0.000 0.228 391 S C 1.778 176.363 174.600 -0.024 0.000 1.027 391 S CA 1.397 59.575 58.200 -0.038 0.000 0.991 391 S CB -0.582 62.598 63.200 -0.034 0.000 0.823 391 S HN 0.492 nan 8.310 nan 0.000 0.469 392 V N 1.799 121.700 119.914 -0.021 0.000 2.535 392 V HA 0.125 4.247 4.120 0.003 0.000 0.246 392 V C 2.866 178.950 176.094 -0.016 0.000 1.045 392 V CA 1.184 63.475 62.300 -0.015 0.000 1.058 392 V CB -1.271 30.544 31.823 -0.012 0.000 0.689 392 V HN 0.566 nan 8.190 nan 0.000 0.461 393 A N 0.332 123.140 122.820 -0.020 0.000 1.940 393 A HA -0.159 4.162 4.320 0.003 0.000 0.219 393 A C 2.364 179.934 177.584 -0.024 0.000 1.176 393 A CA 2.251 54.276 52.037 -0.021 0.000 0.631 393 A CB -0.596 18.390 19.000 -0.023 0.000 0.814 393 A HN 0.352 nan 8.150 nan 0.000 0.446 394 V N 0.490 120.388 119.914 -0.027 0.000 2.407 394 V HA -0.175 3.946 4.120 0.003 0.000 0.245 394 V C 2.347 178.427 176.094 -0.023 0.000 1.041 394 V CA 1.786 64.069 62.300 -0.030 0.000 1.040 394 V CB -0.920 30.883 31.823 -0.034 0.000 0.671 394 V HN 0.590 nan 8.190 nan 0.000 0.455 395 N N 0.700 119.391 118.700 -0.015 0.000 2.272 395 N HA -0.173 4.569 4.740 0.003 0.000 0.185 395 N C 1.616 177.121 175.510 -0.009 0.000 1.014 395 N CA 1.161 54.207 53.050 -0.006 0.000 0.870 395 N CB -0.296 38.191 38.487 -0.001 0.000 0.975 395 N HN 0.454 nan 8.380 nan 0.000 0.433 396 N N 0.503 119.195 118.700 -0.013 0.000 2.028 396 N HA -0.092 4.649 4.740 0.003 0.000 0.194 396 N C 1.951 177.450 175.510 -0.018 0.000 1.050 396 N CA 1.301 54.342 53.050 -0.015 0.000 0.848 396 N CB -0.905 37.572 38.487 -0.015 0.000 1.038 396 N HN 0.231 nan 8.380 nan 0.000 0.423 397 C N 0.735 120.021 119.300 -0.023 0.000 2.396 397 C HA -0.090 4.372 4.460 0.003 0.000 0.277 397 C C 2.634 177.605 174.990 -0.031 0.000 1.231 397 C CA 0.323 59.323 59.018 -0.030 0.000 1.775 397 C CB -1.398 26.320 27.740 -0.036 0.000 2.036 397 C HN 0.419 nan 8.230 nan 0.000 0.484 398 I N 0.175 120.731 120.570 -0.023 0.000 2.252 398 I HA -0.136 4.035 4.170 0.003 0.000 0.245 398 I C 2.457 178.568 176.117 -0.009 0.000 1.102 398 I CA 1.324 62.617 61.300 -0.012 0.000 1.385 398 I CB -0.583 37.419 38.000 0.004 0.000 1.064 398 I HN 0.231 nan 8.210 nan 0.000 0.414 399 R N 1.263 121.758 120.500 -0.008 0.000 2.343 399 R HA -0.096 4.246 4.340 0.003 0.000 0.202 399 R C 1.006 177.297 176.300 -0.016 0.000 1.023 399 R CA 0.429 56.525 56.100 -0.008 0.000 1.084 399 R CB -0.155 30.142 30.300 -0.005 0.000 0.956 399 R HN 0.599 nan 8.270 nan 0.000 0.478 400 Q N -1.179 118.607 119.800 -0.024 0.000 2.084 400 Q HA 0.171 4.512 4.340 0.003 0.000 0.230 400 Q C 0.463 176.435 176.000 -0.047 0.000 0.806 400 Q CA -0.047 55.736 55.803 -0.033 0.000 1.083 400 Q CB 0.662 29.380 28.738 -0.033 0.000 1.208 400 Q HN 0.203 nan 8.270 nan 0.000 0.462 401 L N -0.959 120.239 121.223 -0.042 0.000 3.467 401 L HA 0.313 4.655 4.340 0.003 0.000 0.315 401 L C 0.668 177.520 176.870 -0.031 0.000 1.184 401 L CA -0.270 54.538 54.840 -0.053 0.000 1.124 401 L CB 1.234 43.250 42.059 -0.073 0.000 1.585 401 L HN 0.096 nan 8.230 nan 0.000 0.617 416 W N 2.853 124.200 121.300 0.078 0.000 2.616 416 W HA 0.699 5.360 4.660 0.002 0.000 0.419 416 W C 0.178 176.778 176.519 0.135 0.000 0.835 416 W CA -0.572 56.848 57.345 0.125 0.000 2.483 416 W CB -0.540 29.013 29.460 0.155 0.000 1.289 416 W HN 0.405 nan 8.180 nan 0.000 0.755 417 G N 1.232 109.975 108.800 -0.095 0.000 2.782 417 G HA2 0.208 4.170 3.960 0.003 0.000 0.201 417 G HA3 0.208 4.170 3.960 0.003 0.000 0.201 417 G C -0.668 174.180 174.900 -0.086 0.000 1.374 417 G CA -0.857 44.120 45.100 -0.206 0.000 1.039 417 G HN 0.148 nan 8.290 nan 0.000 0.576 418 E N -0.593 119.518 120.200 -0.150 0.000 2.467 418 E HA 0.278 4.629 4.350 0.003 0.000 0.264 418 E C 1.468 178.038 176.600 -0.050 0.000 1.020 418 E CA 0.997 57.325 56.400 -0.120 0.000 0.945 418 E CB 0.211 29.805 29.700 -0.176 0.000 0.942 418 E HN 0.910 nan 8.360 nan 0.000 0.449 419 G N 3.224 112.011 108.800 -0.022 0.000 2.219 419 G HA2 -0.312 3.650 3.960 0.003 0.000 0.271 419 G HA3 -0.312 3.650 3.960 0.003 0.000 0.271 419 G C -0.085 174.843 174.900 0.046 0.000 0.991 419 G CA 0.613 45.720 45.100 0.012 0.000 0.685 419 G HN 0.352 nan 8.290 nan 0.000 0.531 420 K N 1.187 121.630 120.400 0.072 0.000 2.234 420 K HA 0.322 4.643 4.320 0.003 0.000 0.282 420 K C -0.538 176.154 176.600 0.152 0.000 1.039 420 K CA -0.435 55.918 56.287 0.110 0.000 0.928 420 K CB 1.092 33.673 32.500 0.136 0.000 1.039 420 K HN 0.116 nan 8.250 nan 0.000 0.470 421 D N 3.764 124.241 120.400 0.128 0.000 2.313 421 D HA 0.345 4.987 4.640 0.003 0.000 0.239 421 D C -0.210 176.172 176.300 0.138 0.000 1.142 421 D CA -0.340 53.739 54.000 0.131 0.000 0.847 421 D CB 0.670 41.525 40.800 0.093 0.000 1.082 421 D HN 0.236 nan 8.370 nan 0.000 0.480 422 L N -0.469 120.852 121.223 0.162 0.000 2.469 422 L HA 0.542 4.884 4.340 0.003 0.000 0.256 422 L C -0.776 176.150 176.870 0.094 0.000 1.006 422 L CA -1.112 53.811 54.840 0.138 0.000 0.832 422 L CB 1.176 43.347 42.059 0.188 0.000 1.421 422 L HN 0.048 nan 8.230 nan 0.000 0.410 423 L N 2.203 123.455 121.223 0.049 0.000 2.319 423 L HA 0.430 4.771 4.340 0.003 0.000 0.280 423 L C -0.339 176.511 176.870 -0.034 0.000 1.099 423 L CA -0.260 54.584 54.840 0.005 0.000 0.828 423 L CB 1.329 43.377 42.059 -0.019 0.000 1.150 423 L HN 0.565 nan 8.230 nan 0.000 0.442 424 L N 4.944 126.131 121.223 -0.059 0.000 2.259 424 L HA 0.313 4.655 4.340 0.003 0.000 0.288 424 L C -0.396 176.412 176.870 -0.103 0.000 1.051 424 L CA -0.137 54.618 54.840 -0.143 0.000 0.824 424 L CB 0.599 42.503 42.059 -0.258 0.000 1.206 424 L HN 0.643 nan 8.230 nan 0.000 0.429 425 Q N 5.479 125.191 119.800 -0.146 0.000 2.306 425 Q HA 0.560 4.902 4.340 0.003 0.000 0.265 425 Q C -1.395 174.503 176.000 -0.170 0.000 1.022 425 Q CA -0.832 54.879 55.803 -0.152 0.000 0.853 425 Q CB 2.954 31.608 28.738 -0.141 0.000 1.327 425 Q HN 0.631 nan 8.270 nan 0.000 0.449 426 L N 1.995 123.121 121.223 -0.161 0.000 2.342 426 L HA 0.550 4.891 4.340 0.003 0.000 0.276 426 L C -0.559 176.226 176.870 -0.142 0.000 0.997 426 L CA -0.315 54.428 54.840 -0.162 0.000 0.838 426 L CB 1.431 43.401 42.059 -0.148 0.000 1.224 426 L HN 0.616 nan 8.230 nan 0.000 0.416 427 E N 3.558 123.677 120.200 -0.134 0.000 2.347 427 E HA 0.160 4.512 4.350 0.003 0.000 0.285 427 E C -1.358 175.182 176.600 -0.101 0.000 0.925 427 E CA -0.536 55.798 56.400 -0.110 0.000 0.779 427 E CB 1.500 31.136 29.700 -0.106 0.000 1.233 427 E HN 0.602 nan 8.360 nan 0.000 0.414 428 D N 3.963 124.313 120.400 -0.083 0.000 2.716 428 D HA -0.166 4.476 4.640 0.003 0.000 0.239 428 D C -0.517 175.738 176.300 -0.076 0.000 1.125 428 D CA 1.610 55.568 54.000 -0.071 0.000 0.681 428 D CB -0.864 39.897 40.800 -0.065 0.000 1.070 428 D HN 0.777 nan 8.370 nan 0.000 0.432 429 E N -2.185 117.967 120.200 -0.081 0.000 2.539 429 E HA -0.230 4.122 4.350 0.003 0.000 0.253 429 E C -0.395 176.142 176.600 -0.105 0.000 1.145 429 E CA 1.662 58.013 56.400 -0.082 0.000 0.738 429 E CB -1.452 28.215 29.700 -0.055 0.000 1.308 429 E HN 0.507 nan 8.360 nan 0.000 0.409 430 T N -0.178 114.296 114.554 -0.132 0.000 2.900 430 T HA 0.596 4.948 4.350 0.003 0.000 0.295 430 T C -0.371 174.200 174.700 -0.215 0.000 1.044 430 T CA -0.782 61.218 62.100 -0.167 0.000 0.995 430 T CB 1.699 70.475 68.868 -0.153 0.000 1.072 430 T HN 0.190 nan 8.240 nan 0.000 0.473 431 L N 3.185 124.239 121.223 -0.280 0.000 2.262 431 L HA 0.523 4.864 4.340 0.003 0.000 0.288 431 L C -0.432 176.232 176.870 -0.343 0.000 1.035 431 L CA -0.562 54.076 54.840 -0.336 0.000 0.820 431 L CB 0.308 42.093 42.059 -0.456 0.000 1.204 431 L HN 0.493 nan 8.230 nan 0.000 0.424 432 K N 5.781 126.018 120.400 -0.272 0.000 2.118 432 K HA 0.594 4.916 4.320 0.003 0.000 0.254 432 K C -1.161 175.307 176.600 -0.219 0.000 0.961 432 K CA -0.738 55.404 56.287 -0.242 0.000 0.876 432 K CB 2.153 34.550 32.500 -0.172 0.000 1.077 432 K HN 0.552 nan 8.250 nan 0.000 0.440 433 L N 2.460 123.570 121.223 -0.189 0.000 2.333 433 L HA 0.512 4.854 4.340 0.003 0.000 0.280 433 L C -0.776 176.063 176.870 -0.050 0.000 1.004 433 L CA -1.080 53.695 54.840 -0.108 0.000 0.820 433 L CB 1.750 43.754 42.059 -0.092 0.000 1.247 433 L HN 0.309 nan 8.230 nan 0.000 0.416 434 V N 1.803 121.708 119.914 -0.016 0.000 2.914 434 V HA 0.321 4.443 4.120 0.003 0.000 0.314 434 V C -0.449 175.664 176.094 0.033 0.000 1.084 434 V CA -0.804 61.493 62.300 -0.004 0.000 0.963 434 V CB 2.537 34.342 31.823 -0.030 0.000 1.025 434 V HN 0.683 nan 8.190 nan 0.000 0.432 435 E N 3.752 123.975 120.200 0.038 0.000 2.089 435 E HA 0.296 4.647 4.350 0.003 0.000 0.284 435 E C -1.792 174.829 176.600 0.035 0.000 1.023 435 E CA -1.837 54.595 56.400 0.053 0.000 0.819 435 E CB 1.637 31.372 29.700 0.057 0.000 1.076 435 E HN 0.376 nan 8.360 nan 0.000 0.396 436 P HA -0.302 nan 4.420 nan 0.000 0.219 436 P C 0.658 177.968 177.300 0.016 0.000 1.158 436 P CA 1.659 64.775 63.100 0.026 0.000 0.895 436 P CB 0.263 31.985 31.700 0.036 0.000 0.792 437 Q N -0.740 119.072 119.800 0.021 0.000 2.036 437 Q HA -0.012 4.330 4.340 0.003 0.000 0.195 437 Q C 2.082 178.089 176.000 0.011 0.000 0.971 437 Q CA 1.973 57.785 55.803 0.015 0.000 0.826 437 Q CB -1.816 26.933 28.738 0.018 0.000 0.896 437 Q HN 0.322 nan 8.270 nan 0.000 0.449 438 S N -0.604 115.106 115.700 0.015 0.000 2.558 438 S HA 0.034 4.506 4.470 0.003 0.000 0.217 438 S C 0.383 174.988 174.600 0.008 0.000 0.975 438 S CA 0.116 58.324 58.200 0.013 0.000 0.912 438 S CB -0.008 63.203 63.200 0.019 0.000 0.776 438 S HN 0.266 nan 8.310 nan 0.000 0.526 439 Q N -0.395 119.409 119.800 0.006 0.000 2.481 439 Q HA -0.167 4.175 4.340 0.003 0.000 0.258 439 Q C 0.251 176.252 176.000 0.001 0.000 0.961 439 Q CA 0.929 56.731 55.803 -0.002 0.000 1.121 439 Q CB -2.578 26.153 28.738 -0.011 0.000 1.503 439 Q HN 0.897 nan 8.270 nan 0.000 0.544 440 A N 1.059 123.887 122.820 0.014 0.000 2.491 440 A HA 0.309 4.631 4.320 0.003 0.000 0.261 440 A C 0.579 178.174 177.584 0.017 0.000 1.101 440 A CA -0.186 51.863 52.037 0.019 0.000 0.772 440 A CB 0.105 19.125 19.000 0.034 0.000 1.043 440 A HN 0.319 nan 8.150 nan 0.000 0.501 441 L N 4.616 125.842 121.223 0.005 0.000 2.699 441 L HA -0.001 4.341 4.340 0.003 0.000 0.283 441 L C 0.840 177.718 176.870 0.014 0.000 1.166 441 L CA 0.324 55.159 54.840 -0.007 0.000 1.043 441 L CB -0.459 41.589 42.059 -0.018 0.000 1.369 441 L HN 0.725 nan 8.230 nan 0.000 0.462 442 L N 3.573 124.806 121.223 0.017 0.000 2.240 442 L HA 0.063 4.404 4.340 0.003 0.000 0.211 442 L C 0.078 176.931 176.870 -0.027 0.000 1.106 442 L CA 0.879 55.749 54.840 0.050 0.000 0.793 442 L CB -0.755 41.367 42.059 0.105 0.000 0.927 442 L HN 0.812 nan 8.230 nan 0.000 0.446 443 H N -1.661 117.246 119.070 -0.271 0.000 3.114 443 H HA 0.514 5.071 4.556 0.003 0.000 0.325 443 H C -1.506 173.644 175.328 -0.297 0.000 1.206 443 H CA -0.733 55.070 56.048 -0.407 0.000 1.316 443 H CB 1.293 30.466 29.762 -0.982 0.000 1.981 443 H HN -0.074 nan 8.280 nan 0.000 0.527 444 A N 3.568 126.124 122.820 -0.441 0.000 2.340 444 A HA 0.500 4.822 4.320 0.003 0.000 0.297 444 A C -1.078 176.176 177.584 -0.550 0.000 1.195 444 A CA -0.666 51.123 52.037 -0.413 0.000 0.769 444 A CB 1.175 20.060 19.000 -0.191 0.000 1.163 444 A HN 0.444 nan 8.150 nan 0.000 0.472 445 Q N 3.508 122.975 119.800 -0.555 0.000 2.400 445 Q HA 0.467 4.809 4.340 0.003 0.000 0.255 445 Q C -2.700 173.154 176.000 -0.242 0.000 1.008 445 Q CA -2.394 53.156 55.803 -0.422 0.000 0.841 445 Q CB 1.193 29.669 28.738 -0.437 0.000 1.220 445 Q HN 0.425 nan 8.270 nan 0.000 0.474 446 P HA -0.013 nan 4.420 nan 0.000 0.262 446 P C 0.514 177.767 177.300 -0.079 0.000 1.199 446 P CA 0.388 63.429 63.100 -0.098 0.000 0.763 446 P CB 0.573 32.243 31.700 -0.050 0.000 0.790 447 I N 3.765 124.277 120.570 -0.097 0.000 2.194 447 I HA -0.241 3.930 4.170 0.003 0.000 0.246 447 I C 2.138 178.259 176.117 0.007 0.000 1.093 447 I CA 1.194 62.446 61.300 -0.079 0.000 1.355 447 I CB -0.268 37.666 38.000 -0.110 0.000 1.046 447 I HN 0.403 nan 8.210 nan 0.000 0.413 448 I N 0.340 120.914 120.570 0.006 0.000 2.657 448 I HA -0.246 3.925 4.170 0.003 0.000 0.261 448 I C 1.656 177.807 176.117 0.056 0.000 1.212 448 I CA 1.645 62.966 61.300 0.035 0.000 1.453 448 I CB -0.397 37.614 38.000 0.018 0.000 1.092 448 I HN 0.186 nan 8.210 nan 0.000 0.452 449 S N -0.145 115.591 115.700 0.060 0.000 2.603 449 S HA 0.339 4.810 4.470 0.003 0.000 0.232 449 S C 0.689 175.367 174.600 0.130 0.000 1.016 449 S CA -0.433 57.814 58.200 0.079 0.000 0.976 449 S CB 0.458 63.696 63.200 0.062 0.000 0.921 449 S HN 0.177 nan 8.310 nan 0.000 0.516 450 I N 2.870 123.542 120.570 0.169 0.000 2.505 450 I HA 0.163 4.334 4.170 0.003 0.000 0.287 450 I C 1.440 177.703 176.117 0.243 0.000 1.104 450 I CA -0.428 61.039 61.300 0.278 0.000 1.387 450 I CB 0.555 38.763 38.000 0.346 0.000 1.404 450 I HN 0.027 nan 8.210 nan 0.000 0.528 451 R N 4.904 125.521 120.500 0.194 0.000 2.073 451 R HA 0.130 4.471 4.340 0.003 0.000 0.229 451 R C 0.173 176.499 176.300 0.043 0.000 1.120 451 R CA 0.920 57.079 56.100 0.098 0.000 0.967 451 R CB -0.178 30.164 30.300 0.070 0.000 0.862 451 R HN 0.525 nan 8.270 nan 0.000 0.436 452 V N -1.050 118.912 119.914 0.081 0.000 3.178 452 V HA 0.354 4.475 4.120 0.003 0.000 0.302 452 V C -1.262 174.929 176.094 0.161 0.000 1.262 452 V CA -1.360 60.902 62.300 -0.063 0.000 1.030 452 V CB 2.083 33.840 31.823 -0.110 0.000 1.074 452 V HN 0.417 nan 8.190 nan 0.000 0.438 453 W N 0.542 121.902 121.300 0.100 0.000 3.307 453 W HA 1.026 5.688 4.660 0.003 0.000 0.325 453 W C 0.054 176.580 176.519 0.011 0.000 1.255 453 W CA -0.694 56.685 57.345 0.057 0.000 1.006 453 W CB 1.164 30.755 29.460 0.219 0.000 1.608 453 W HN 1.093 nan 8.180 nan 0.000 0.620 454 G N -0.319 108.619 108.800 0.229 0.000 2.387 454 G HA2 0.532 4.493 3.960 0.003 0.000 0.294 454 G HA3 0.532 4.493 3.960 0.003 0.000 0.294 454 G C -1.645 173.343 174.900 0.147 0.000 1.509 454 G CA -0.256 44.935 45.100 0.152 0.000 0.806 454 G HN 1.480 nan 8.290 nan 0.000 0.546 455 V N -1.091 118.924 119.914 0.168 0.000 3.166 455 V HA 1.044 5.165 4.120 0.003 0.000 0.317 455 V C 0.827 176.977 176.094 0.094 0.000 1.136 455 V CA -0.015 62.380 62.300 0.159 0.000 1.035 455 V CB 1.465 33.393 31.823 0.175 0.000 1.110 455 V HN 1.692 nan 8.190 nan 0.000 0.450 463 R N 1.102 121.647 120.500 0.075 0.000 2.647 463 R HA 0.461 4.803 4.340 0.003 0.000 0.295 463 R C -1.235 175.137 176.300 0.119 0.000 1.267 463 R CA -0.533 55.619 56.100 0.086 0.000 1.386 463 R CB 0.320 30.662 30.300 0.069 0.000 1.309 463 R HN -0.146 nan 8.270 nan 0.000 0.692 464 D N 1.889 122.370 120.400 0.136 0.000 2.408 464 D HA 0.199 4.841 4.640 0.003 0.000 0.243 464 D C -1.092 175.348 176.300 0.233 0.000 1.075 464 D CA -0.344 53.760 54.000 0.174 0.000 0.832 464 D CB 1.651 42.520 40.800 0.114 0.000 1.162 464 D HN 0.157 nan 8.370 nan 0.000 0.515 465 F N 1.828 121.883 119.950 0.177 0.000 2.432 465 F HA 0.642 5.171 4.527 0.002 0.000 0.329 465 F C -0.951 175.055 175.800 0.344 0.000 1.076 465 F CA -0.693 57.437 58.000 0.217 0.000 1.018 465 F CB 1.350 40.435 39.000 0.143 0.000 1.201 465 F HN 0.382 nan 8.300 nan 0.000 0.489 466 A N 4.826 127.089 122.820 -0.928 0.000 2.517 466 A HA 0.639 4.961 4.320 0.003 0.000 0.297 466 A C -2.135 175.111 177.584 -0.563 0.000 1.050 466 A CA -0.466 51.288 52.037 -0.472 0.000 0.694 466 A CB 0.675 19.567 19.000 -0.180 0.000 1.277 466 A HN 1.100 nan 8.150 nan 0.000 0.400 467 Y N -0.582 119.614 120.300 -0.173 0.000 2.644 467 Y HA 0.848 5.400 4.550 0.002 0.000 0.338 467 Y C -1.397 174.626 175.900 0.204 0.000 1.119 467 Y CA -1.571 56.583 58.100 0.091 0.000 1.060 467 Y CB 1.409 40.060 38.460 0.318 0.000 1.294 467 Y HN 0.546 nan 8.280 nan 0.000 0.472 468 V N 1.901 121.996 119.914 0.301 0.000 2.577 468 V HA 0.922 5.043 4.120 0.003 0.000 0.303 468 V C -0.620 175.642 176.094 0.281 0.000 1.042 468 V CA -0.190 62.194 62.300 0.141 0.000 0.872 468 V CB 0.921 32.783 31.823 0.065 0.000 0.998 468 V HN 1.229 nan 8.190 nan 0.000 0.423 469 A N 4.280 127.248 122.820 0.247 0.000 2.587 469 A HA 0.845 5.167 4.320 0.003 0.000 0.293 469 A C -0.693 176.990 177.584 0.164 0.000 1.087 469 A CA -0.915 51.283 52.037 0.269 0.000 0.692 469 A CB 1.711 20.968 19.000 0.428 0.000 1.291 469 A HN 0.820 nan 8.150 nan 0.000 0.407 470 R N 1.571 122.145 120.500 0.124 0.000 2.267 470 R HA 0.164 4.506 4.340 0.003 0.000 0.319 470 R C -0.590 175.769 176.300 0.099 0.000 1.067 470 R CA -0.395 55.746 56.100 0.070 0.000 0.936 470 R CB 0.406 30.735 30.300 0.048 0.000 1.006 470 R HN 0.794 nan 8.270 nan 0.000 0.452 471 D N 3.910 124.346 120.400 0.060 0.000 2.583 471 D HA -0.088 4.554 4.640 0.003 0.000 0.232 471 D C 0.403 176.754 176.300 0.085 0.000 1.128 471 D CA 0.362 54.411 54.000 0.081 0.000 0.859 471 D CB 1.027 41.811 40.800 -0.026 0.000 1.169 471 D HN 0.507 nan 8.370 nan 0.000 0.481 472 K N 3.478 123.957 120.400 0.132 0.000 2.147 472 K HA -0.117 4.205 4.320 0.003 0.000 0.205 472 K C 1.628 178.274 176.600 0.077 0.000 1.049 472 K CA 1.196 57.554 56.287 0.119 0.000 0.936 472 K CB -0.181 32.416 32.500 0.161 0.000 0.722 472 K HN 0.460 nan 8.250 nan 0.000 0.446 473 L N -0.741 120.522 121.223 0.066 0.000 2.471 473 L HA 0.118 4.460 4.340 0.003 0.000 0.186 473 L C 2.030 178.915 176.870 0.025 0.000 1.191 473 L CA 0.962 55.829 54.840 0.044 0.000 0.835 473 L CB -1.604 40.482 42.059 0.046 0.000 1.092 473 L HN -0.049 nan 8.230 nan 0.000 0.495 474 T N -1.942 112.620 114.554 0.013 0.000 3.584 474 T HA -0.004 4.347 4.350 0.003 0.000 0.252 474 T C 0.303 174.992 174.700 -0.017 0.000 1.103 474 T CA -0.358 61.739 62.100 -0.005 0.000 0.977 474 T CB -0.956 67.902 68.868 -0.018 0.000 1.044 474 T HN 0.351 nan 8.240 nan 0.000 0.589 475 Q N 0.161 119.957 119.800 -0.006 0.000 2.410 475 Q HA -0.204 4.138 4.340 0.003 0.000 0.369 475 Q C -0.461 175.518 176.000 -0.035 0.000 1.342 475 Q CA 0.963 56.760 55.803 -0.010 0.000 1.133 475 Q CB -1.724 27.012 28.738 -0.004 0.000 1.288 475 Q HN 0.888 nan 8.270 nan 0.000 0.320 476 M N 1.139 120.704 119.600 -0.059 0.000 2.271 476 M HA 0.413 4.894 4.480 0.003 0.000 0.285 476 M C -1.155 175.069 176.300 -0.125 0.000 1.059 476 M CA -0.647 54.588 55.300 -0.109 0.000 0.940 476 M CB 1.400 33.896 32.600 -0.174 0.000 1.636 476 M HN 0.299 nan 8.290 nan 0.000 0.460 477 L N 4.703 125.859 121.223 -0.110 0.000 2.416 477 L HA 0.370 4.712 4.340 0.003 0.000 0.272 477 L C -0.214 176.532 176.870 -0.207 0.000 1.161 477 L CA 0.211 54.989 54.840 -0.103 0.000 0.845 477 L CB 0.494 42.513 42.059 -0.067 0.000 1.119 477 L HN 0.731 nan 8.230 nan 0.000 0.464 478 K N 1.882 122.144 120.400 -0.230 0.000 2.502 478 K HA 0.368 4.690 4.320 0.003 0.000 0.257 478 K C -1.560 174.812 176.600 -0.381 0.000 0.938 478 K CA -0.639 55.387 56.287 -0.434 0.000 0.819 478 K CB 2.488 34.495 32.500 -0.821 0.000 1.333 478 K HN 0.568 nan 8.250 nan 0.000 0.434 479 C N 4.679 123.774 119.300 -0.341 0.000 2.242 479 C HA 0.389 4.851 4.460 0.003 0.000 0.317 479 C C -0.386 174.420 174.990 -0.306 0.000 1.087 479 C CA -0.566 58.299 59.018 -0.253 0.000 1.535 479 C CB -1.220 26.447 27.740 -0.121 0.000 1.893 479 C HN 0.671 nan 8.230 nan 0.000 0.426 480 H N 3.795 122.711 119.070 -0.257 0.000 2.767 480 H HA 0.378 4.935 4.556 0.003 0.000 0.316 480 H C 0.008 175.125 175.328 -0.351 0.000 1.059 480 H CA 0.224 56.105 56.048 -0.278 0.000 1.461 480 H CB 1.131 30.720 29.762 -0.288 0.000 1.475 480 H HN 0.457 nan 8.280 nan 0.000 0.531 481 V N 4.776 124.501 119.914 -0.314 0.000 2.815 481 V HA 0.428 4.550 4.120 0.003 0.000 0.314 481 V C -0.481 175.348 176.094 -0.440 0.000 1.064 481 V CA -0.705 61.463 62.300 -0.221 0.000 0.952 481 V CB 1.674 33.437 31.823 -0.099 0.000 1.020 481 V HN 0.512 nan 8.190 nan 0.000 0.439 482 F N 1.572 121.653 119.950 0.218 0.000 2.591 482 F HA 0.680 5.208 4.527 0.002 0.000 0.309 482 F C -0.201 175.711 175.800 0.187 0.000 1.098 482 F CA -0.819 57.325 58.000 0.240 0.000 0.937 482 F CB 2.044 41.250 39.000 0.343 0.000 1.250 482 F HN 0.352 nan 8.300 nan 0.000 0.447 483 R N 2.029 122.723 120.500 0.324 0.000 2.229 483 R HA 0.693 5.035 4.340 0.003 0.000 0.332 483 R C -1.566 174.856 176.300 0.203 0.000 0.989 483 R CA -0.110 56.117 56.100 0.212 0.000 0.842 483 R CB 0.268 30.653 30.300 0.142 0.000 1.119 483 R HN 0.773 nan 8.270 nan 0.000 0.456 484 C N 2.988 122.388 119.300 0.167 0.000 2.358 484 C HA 0.403 4.865 4.460 0.003 0.000 0.354 484 C C 1.119 176.167 174.990 0.097 0.000 1.183 484 C CA -0.793 58.300 59.018 0.124 0.000 2.150 484 C CB 1.812 29.597 27.740 0.075 0.000 2.361 484 C HN 0.807 nan 8.230 nan 0.000 0.535 485 E N 0.332 120.589 120.200 0.095 0.000 2.481 485 E HA 0.117 4.469 4.350 0.003 0.000 0.195 485 E C 0.617 177.264 176.600 0.078 0.000 1.047 485 E CA 0.324 56.774 56.400 0.083 0.000 0.867 485 E CB 0.165 29.914 29.700 0.082 0.000 0.858 485 E HN 0.731 nan 8.360 nan 0.000 0.513 486 A N 1.816 124.680 122.820 0.074 0.000 2.350 486 A HA 0.557 4.878 4.320 0.003 0.000 0.318 486 A C -2.586 175.013 177.584 0.024 0.000 1.132 486 A CA -1.829 50.248 52.037 0.067 0.000 0.811 486 A CB 0.735 19.805 19.000 0.117 0.000 1.313 486 A HN -0.208 nan 8.150 nan 0.000 0.454 487 P HA 0.134 nan 4.420 nan 0.000 0.257 487 P C 0.809 178.089 177.300 -0.032 0.000 1.189 487 P CA 0.824 63.932 63.100 0.014 0.000 0.780 487 P CB 0.641 32.354 31.700 0.022 0.000 0.772 488 A N 5.522 128.345 122.820 0.004 0.000 2.084 488 A HA -0.250 4.072 4.320 0.003 0.000 0.221 488 A C 2.054 179.656 177.584 0.030 0.000 1.161 488 A CA 1.397 53.446 52.037 0.019 0.000 0.653 488 A CB -0.862 18.243 19.000 0.175 0.000 0.802 488 A HN 0.468 nan 8.150 nan 0.000 0.457 489 K N -0.076 120.352 120.400 0.048 0.000 2.281 489 K HA -0.186 4.136 4.320 0.003 0.000 0.203 489 K C 0.952 177.555 176.600 0.005 0.000 1.046 489 K CA 1.515 57.844 56.287 0.069 0.000 0.938 489 K CB -0.271 32.268 32.500 0.064 0.000 0.737 489 K HN 0.470 nan 8.250 nan 0.000 0.458 490 N N 0.829 119.475 118.700 -0.091 0.000 2.300 490 N HA -0.011 4.730 4.740 0.003 0.000 0.179 490 N C 1.834 177.164 175.510 -0.301 0.000 1.016 490 N CA 0.739 53.715 53.050 -0.123 0.000 0.876 490 N CB -0.028 38.421 38.487 -0.064 0.000 0.979 490 N HN 0.267 nan 8.380 nan 0.000 0.432 491 I N 0.649 120.847 120.570 -0.621 0.000 2.286 491 I HA -0.127 4.045 4.170 0.003 0.000 0.245 491 I C 2.288 178.095 176.117 -0.517 0.000 1.104 491 I CA 0.652 61.446 61.300 -0.844 0.000 1.397 491 I CB -0.363 36.826 38.000 -1.351 0.000 1.072 491 I HN 0.010 nan 8.210 nan 0.000 0.417 492 A N 0.880 123.575 122.820 -0.209 0.000 1.873 492 A HA -0.242 4.080 4.320 0.003 0.000 0.218 492 A C 2.414 180.071 177.584 0.121 0.000 1.193 492 A CA 2.743 54.827 52.037 0.078 0.000 0.629 492 A CB -1.231 18.044 19.000 0.458 0.000 0.826 492 A HN 0.373 nan 8.150 nan 0.000 0.447 493 T N -0.022 114.585 114.554 0.089 0.000 2.708 493 T HA -0.113 4.239 4.350 0.003 0.000 0.266 493 T C 2.287 177.029 174.700 0.070 0.000 1.037 493 T CA 1.732 63.898 62.100 0.110 0.000 1.146 493 T CB -0.339 68.562 68.868 0.054 0.000 0.865 493 T HN 0.503 nan 8.240 nan 0.000 0.435 494 S N 1.348 117.029 115.700 -0.033 0.000 2.368 494 S HA 0.016 4.488 4.470 0.003 0.000 0.225 494 S C 2.021 176.540 174.600 -0.135 0.000 1.030 494 S CA 0.859 59.032 58.200 -0.047 0.000 0.999 494 S CB -0.504 62.698 63.200 0.004 0.000 0.844 494 S HN 0.334 nan 8.310 nan 0.000 0.459 495 L N 0.710 121.732 121.223 -0.335 0.000 2.187 495 L HA -0.171 4.171 4.340 0.003 0.000 0.213 495 L C 2.543 179.240 176.870 -0.290 0.000 1.100 495 L CA 1.150 55.652 54.840 -0.564 0.000 0.765 495 L CB -0.502 40.730 42.059 -1.378 0.000 0.904 495 L HN 0.424 nan 8.230 nan 0.000 0.437 496 H N 0.139 119.190 119.070 -0.031 0.000 2.326 496 H HA -0.120 4.438 4.556 0.003 0.000 0.301 496 H C 2.104 177.484 175.328 0.086 0.000 1.081 496 H CA 1.664 57.817 56.048 0.176 0.000 1.334 496 H CB 0.241 30.136 29.762 0.221 0.000 1.385 496 H HN 0.454 nan 8.280 nan 0.000 0.504 497 E N 0.609 120.905 120.200 0.159 0.000 2.023 497 E HA -0.173 4.179 4.350 0.003 0.000 0.196 497 E C 2.445 179.070 176.600 0.042 0.000 1.003 497 E CA 1.142 57.595 56.400 0.089 0.000 0.809 497 E CB -0.287 29.442 29.700 0.048 0.000 0.755 497 E HN 0.401 nan 8.360 nan 0.000 0.449 498 I N 1.372 121.939 120.570 -0.004 0.000 2.093 498 I HA -0.420 3.751 4.170 0.003 0.000 0.239 498 I C 2.822 178.933 176.117 -0.010 0.000 1.026 498 I CA 1.425 62.707 61.300 -0.031 0.000 1.295 498 I CB -0.669 37.281 38.000 -0.083 0.000 1.007 498 I HN 0.243 nan 8.210 nan 0.000 0.401 499 C N 0.429 119.729 119.300 -0.001 0.000 2.413 499 C HA -0.182 4.279 4.460 0.003 0.000 0.276 499 C C 3.401 178.415 174.990 0.040 0.000 1.248 499 C CA 1.529 60.565 59.018 0.029 0.000 1.742 499 C CB -1.210 26.570 27.740 0.066 0.000 2.017 499 C HN 0.738 nan 8.230 nan 0.000 0.481 500 S N 0.643 116.380 115.700 0.062 0.000 2.368 500 S HA -0.185 4.287 4.470 0.003 0.000 0.225 500 S C 1.851 176.473 174.600 0.038 0.000 1.030 500 S CA 1.415 59.656 58.200 0.069 0.000 0.999 500 S CB -0.451 62.813 63.200 0.106 0.000 0.844 500 S HN 0.653 nan 8.310 nan 0.000 0.459 501 K N 0.831 121.246 120.400 0.026 0.000 2.032 501 K HA -0.017 4.305 4.320 0.003 0.000 0.209 501 K C 2.171 178.771 176.600 0.000 0.000 1.048 501 K CA 1.769 58.060 56.287 0.008 0.000 0.927 501 K CB -0.568 31.931 32.500 -0.001 0.000 0.712 501 K HN 0.493 nan 8.250 nan 0.000 0.441 502 I N 0.822 121.393 120.570 0.002 0.000 2.151 502 I HA -0.334 3.838 4.170 0.003 0.000 0.243 502 I C 2.609 178.729 176.117 0.006 0.000 1.080 502 I CA 1.071 62.372 61.300 0.002 0.000 1.339 502 I CB -0.282 37.723 38.000 0.008 0.000 1.039 502 I HN 0.171 nan 8.210 nan 0.000 0.409 503 M N 1.303 120.912 119.600 0.016 0.000 2.146 503 M HA -0.237 4.245 4.480 0.003 0.000 0.256 503 M C 1.904 178.206 176.300 0.002 0.000 1.075 503 M CA 2.164 57.474 55.300 0.018 0.000 1.082 503 M CB -0.450 32.168 32.600 0.029 0.000 1.355 503 M HN 0.245 nan 8.290 nan 0.000 0.402 504 A N -0.108 122.708 122.820 -0.006 0.000 2.265 504 A HA -0.022 4.299 4.320 0.003 0.000 0.213 504 A C 1.421 178.971 177.584 -0.056 0.000 1.255 504 A CA 0.740 52.764 52.037 -0.022 0.000 0.862 504 A CB -1.403 17.587 19.000 -0.016 0.000 0.852 504 A HN 0.771 nan 8.150 nan 0.000 0.484 505 E N 0.030 120.190 120.200 -0.067 0.000 2.512 505 E HA 0.006 4.357 4.350 0.003 0.000 0.195 505 E C 0.731 177.214 176.600 -0.195 0.000 1.083 505 E CA -0.101 56.208 56.400 -0.152 0.000 0.873 505 E CB -0.457 29.191 29.700 -0.086 0.000 0.897 505 E HN 0.629 nan 8.360 nan 0.000 0.514 506 L N 1.095 122.263 121.223 -0.091 0.000 2.757 506 L HA -0.119 4.223 4.340 0.003 0.000 0.243 506 L C 0.846 177.670 176.870 -0.076 0.000 1.182 506 L CA 0.946 55.755 54.840 -0.052 0.000 0.851 506 L CB -0.533 41.514 42.059 -0.019 0.000 0.989 506 L HN 0.208 nan 8.230 nan 0.000 0.457 507 E N -1.440 118.655 120.200 -0.175 0.000 2.359 507 E HA 0.043 4.394 4.350 0.003 0.000 0.187 507 E C 0.157 176.702 176.600 -0.092 0.000 1.081 507 E CA -0.096 56.226 56.400 -0.129 0.000 0.929 507 E CB 0.101 29.722 29.700 -0.132 0.000 1.086 507 E HN 0.359 nan 8.360 nan 0.000 0.462 508 H N 0.000 119.072 119.070 0.003 0.000 2.539 508 H HA 0.000 4.558 4.556 0.003 0.000 0.296 508 H CA 0.000 56.049 56.048 0.002 0.000 1.023 508 H CB 0.000 29.764 29.762 0.002 0.000 1.292 508 H HN 0.000 nan 8.280 nan 0.000 0.496