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 2j1k_1_M 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 0.000 177.574 177.584 -0.016 0.000 1.274 361 A CA 0.000 52.028 52.037 -0.014 0.000 0.836 361 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 362 P HA 0.638 nan 4.420 nan 0.000 0.274 362 P C -0.774 176.506 177.300 -0.032 0.000 1.231 362 P CA -0.280 62.802 63.100 -0.031 0.000 0.790 362 P CB 1.221 32.901 31.700 -0.032 0.000 0.951 363 I N 0.399 120.940 120.570 -0.048 0.000 2.692 363 I HA 0.237 4.407 4.170 -0.000 0.000 0.293 363 I C -1.393 174.645 176.117 -0.131 0.000 1.200 363 I CA -0.329 60.930 61.300 -0.069 0.000 1.036 363 I CB 2.593 40.576 38.000 -0.029 0.000 1.258 363 I HN 0.279 nan 8.210 nan 0.000 0.421 364 T N 7.791 122.225 114.554 -0.200 0.000 2.792 364 T HA 0.573 4.923 4.350 -0.000 0.000 0.280 364 T C -0.345 174.109 174.700 -0.410 0.000 0.990 364 T CA -0.375 61.550 62.100 -0.292 0.000 0.960 364 T CB 1.339 69.982 68.868 -0.376 0.000 0.939 364 T HN 0.341 nan 8.240 nan 0.000 0.439 365 L N 4.879 125.839 121.223 -0.438 0.000 2.317 365 L HA 0.785 5.125 4.340 -0.000 0.000 0.281 365 L C -0.588 175.887 176.870 -0.658 0.000 1.024 365 L CA -0.840 53.578 54.840 -0.705 0.000 0.810 365 L CB 1.093 42.733 42.059 -0.698 0.000 1.240 365 L HN 0.690 nan 8.230 nan 0.000 0.427 366 W N 1.280 121.863 121.300 -1.196 0.000 2.959 366 W HA 0.360 5.020 4.660 -0.000 0.000 0.358 366 W C 0.270 176.386 176.519 -0.672 0.000 1.228 366 W CA -0.749 56.080 57.345 -0.859 0.000 1.183 366 W CB 0.503 29.688 29.460 -0.459 0.000 1.467 366 W HN 0.472 nan 8.180 nan 0.000 0.578 367 T N -0.523 113.854 114.554 -0.297 0.000 3.088 367 T HA 0.428 4.778 4.350 -0.000 0.000 0.259 367 T C 1.018 175.344 174.700 -0.624 0.000 1.122 367 T CA 1.134 63.112 62.100 -0.203 0.000 1.095 367 T CB -0.629 68.181 68.868 -0.096 0.000 0.930 367 T HN 1.989 nan 8.240 nan 0.000 0.508 368 G N 2.118 109.982 108.800 -1.559 0.000 2.712 368 G HA2 0.046 4.006 3.960 -0.000 0.000 0.683 368 G HA3 0.046 4.006 3.960 -0.000 0.000 0.683 368 G C -3.163 171.130 174.900 -1.011 0.000 1.320 368 G CA -0.651 43.389 45.100 -1.766 0.000 0.847 368 G HN 0.433 nan 8.290 nan 0.000 0.553 369 P HA 0.472 nan 4.420 nan 0.000 0.278 369 P C 0.793 178.002 177.300 -0.151 0.000 1.258 369 P CA 1.250 64.215 63.100 -0.225 0.000 0.811 369 P CB 0.887 32.512 31.700 -0.125 0.000 1.063 370 G N 1.108 109.850 108.800 -0.096 0.000 2.372 370 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.297 370 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.297 370 G C -1.863 173.002 174.900 -0.058 0.000 1.005 370 G CA -0.482 44.575 45.100 -0.072 0.000 1.173 370 G HN 0.558 nan 8.290 nan 0.000 0.511 371 P HA 0.323 nan 4.420 nan 0.000 0.270 371 P C 0.791 178.076 177.300 -0.025 0.000 1.223 371 P CA 0.171 63.252 63.100 -0.032 0.000 0.785 371 P CB 0.804 32.505 31.700 0.002 0.000 0.923 372 S N 0.937 116.626 115.700 -0.019 0.000 2.641 372 S HA 0.322 4.792 4.470 -0.000 0.000 0.261 372 S C 0.756 175.340 174.600 -0.028 0.000 1.257 372 S CA -0.855 57.334 58.200 -0.018 0.000 0.983 372 S CB -0.033 63.165 63.200 -0.003 0.000 0.990 372 S HN 0.355 nan 8.310 nan 0.000 0.572 373 I N 2.753 123.290 120.570 -0.054 0.000 2.471 373 I HA 0.085 4.255 4.170 -0.000 0.000 0.294 373 I C 0.519 176.547 176.117 -0.148 0.000 1.123 373 I CA -0.245 60.991 61.300 -0.106 0.000 1.336 373 I CB -0.459 37.454 38.000 -0.144 0.000 1.430 373 I HN 0.691 nan 8.210 nan 0.000 0.533 374 N N 3.985 122.629 118.700 -0.094 0.000 2.143 374 N HA 0.100 4.840 4.740 -0.000 0.000 0.222 374 N C 0.186 175.731 175.510 0.058 0.000 1.264 374 N CA -0.255 52.798 53.050 0.005 0.000 0.897 374 N CB 0.750 39.278 38.487 0.069 0.000 1.092 374 N HN 0.442 nan 8.380 nan 0.000 0.516 375 G N 0.403 109.174 108.800 -0.048 0.000 2.415 375 G HA2 0.534 4.494 3.960 -0.000 0.000 0.317 375 G HA3 0.534 4.494 3.960 -0.000 0.000 0.317 375 G C -1.318 173.497 174.900 -0.142 0.000 1.152 375 G CA -0.504 44.620 45.100 0.040 0.000 0.956 375 G HN 0.113 nan 8.290 nan 0.000 0.458 376 F N 2.067 121.985 119.950 -0.053 0.000 2.411 376 F HA 0.475 5.002 4.527 -0.000 0.000 0.350 376 F C 0.643 176.365 175.800 -0.131 0.000 1.114 376 F CA -0.495 57.450 58.000 -0.092 0.000 1.135 376 F CB 1.728 40.692 39.000 -0.060 0.000 1.120 376 F HN 0.160 nan 8.300 nan 0.000 0.495 377 I N 4.288 124.798 120.570 -0.100 0.000 2.362 377 I HA 0.213 4.383 4.170 -0.000 0.000 0.289 377 I C -0.393 175.696 176.117 -0.047 0.000 0.994 377 I CA -0.826 60.381 61.300 -0.155 0.000 1.158 377 I CB 1.157 38.868 38.000 -0.481 0.000 1.315 377 I HN 0.603 nan 8.210 nan 0.000 0.451 378 N N 5.563 124.266 118.700 0.005 0.000 2.705 378 N HA -0.213 4.527 4.740 -0.000 0.000 0.255 378 N C -0.397 175.148 175.510 0.058 0.000 1.008 378 N CA 1.077 54.142 53.050 0.024 0.000 0.742 378 N CB -0.897 37.597 38.487 0.012 0.000 0.906 378 N HN 0.787 nan 8.380 nan 0.000 0.541 379 D N -2.718 117.747 120.400 0.109 0.000 3.012 379 D HA -0.159 4.481 4.640 -0.000 0.000 0.222 379 D C -0.517 175.969 176.300 0.310 0.000 1.167 379 D CA 1.605 55.704 54.000 0.164 0.000 0.854 379 D CB -1.489 39.340 40.800 0.048 0.000 1.107 379 D HN 0.478 nan 8.370 nan 0.000 0.421 380 T N 0.913 115.614 114.554 0.244 0.000 2.812 380 T HA 0.461 4.811 4.350 -0.000 0.000 0.282 380 T C -2.618 171.953 174.700 -0.214 0.000 0.990 380 T CA -1.345 60.797 62.100 0.069 0.000 0.960 380 T CB 2.880 71.745 68.868 -0.007 0.000 0.948 380 T HN -0.182 nan 8.240 nan 0.000 0.438 381 P HA 0.229 nan 4.420 nan 0.000 0.280 381 P C 0.686 177.720 177.300 -0.442 0.000 1.300 381 P CA -0.356 62.196 63.100 -0.913 0.000 0.785 381 P CB 0.802 31.919 31.700 -0.971 0.000 0.874 382 V N 1.788 121.456 119.914 -0.409 0.000 3.431 382 V HA 0.318 4.438 4.120 -0.000 0.000 0.255 382 V C 0.546 176.511 176.094 -0.215 0.000 1.403 382 V CA 0.420 62.538 62.300 -0.302 0.000 1.101 382 V CB 0.061 31.581 31.823 -0.504 0.000 0.891 382 V HN 0.143 nan 8.190 nan 0.000 0.446 383 I N 1.740 122.190 120.570 -0.200 0.000 2.433 383 I HA 0.541 4.711 4.170 -0.000 0.000 0.292 383 I C -0.113 176.014 176.117 0.017 0.000 1.001 383 I CA -0.598 60.692 61.300 -0.016 0.000 1.119 383 I CB 1.657 39.707 38.000 0.083 0.000 1.289 383 I HN 0.191 nan 8.210 nan 0.000 0.438 384 R N 4.731 125.264 120.500 0.054 0.000 2.205 384 R HA 0.471 4.811 4.340 -0.000 0.000 0.342 384 R C -1.250 175.074 176.300 0.040 0.000 1.058 384 R CA -0.231 55.885 56.100 0.026 0.000 0.904 384 R CB 0.466 30.770 30.300 0.006 0.000 1.089 384 R HN 0.705 nan 8.270 nan 0.000 0.471 385 C N 5.924 125.236 119.300 0.020 0.000 2.251 385 C HA 0.294 4.754 4.460 -0.000 0.000 0.323 385 C C -0.189 174.711 174.990 -0.150 0.000 1.241 385 C CA -1.147 57.796 59.018 -0.126 0.000 1.601 385 C CB -0.590 27.174 27.740 0.041 0.000 2.251 385 C HN 0.729 nan 8.230 nan 0.000 0.488 386 F N 4.962 124.701 119.950 -0.352 0.000 2.421 386 F HA 0.693 5.220 4.527 -0.000 0.000 0.358 386 F C -0.276 175.393 175.800 -0.219 0.000 1.115 386 F CA -0.583 57.279 58.000 -0.230 0.000 1.160 386 F CB 0.129 39.009 39.000 -0.200 0.000 1.123 386 F HN 0.490 nan 8.300 nan 0.000 0.508 387 I N 7.120 127.257 120.570 -0.721 0.000 2.499 387 I HA 0.269 4.439 4.170 -0.000 0.000 0.288 387 I C -1.263 174.652 176.117 -0.336 0.000 1.048 387 I CA -0.742 60.353 61.300 -0.340 0.000 1.062 387 I CB 1.805 39.861 38.000 0.093 0.000 1.238 387 I HN 0.599 nan 8.210 nan 0.000 0.426 388 C N 7.943 127.130 119.300 -0.189 0.000 2.364 388 C HA 0.589 5.049 4.460 -0.000 0.000 0.324 388 C C -0.479 174.567 174.990 0.093 0.000 1.234 388 C CA -0.468 58.537 59.018 -0.021 0.000 1.417 388 C CB 0.295 28.063 27.740 0.047 0.000 2.101 388 C HN 0.668 nan 8.230 nan 0.000 0.466 389 L N 6.202 127.473 121.223 0.080 0.000 2.277 389 L HA 0.401 4.741 4.340 -0.000 0.000 0.284 389 L C 0.201 177.030 176.870 -0.068 0.000 1.028 389 L CA 0.166 55.037 54.840 0.050 0.000 0.835 389 L CB 1.342 43.475 42.059 0.124 0.000 1.215 389 L HN 0.606 nan 8.230 nan 0.000 0.425 390 T N 2.430 116.937 114.554 -0.079 0.000 2.756 390 T HA 0.337 4.687 4.350 -0.000 0.000 0.290 390 T C -0.123 174.512 174.700 -0.108 0.000 0.985 390 T CA -0.490 61.547 62.100 -0.104 0.000 0.955 390 T CB 1.145 69.962 68.868 -0.085 0.000 0.930 390 T HN 0.320 nan 8.240 nan 0.000 0.451 391 R N 3.523 123.962 120.500 -0.102 0.000 2.207 391 R HA 0.349 4.689 4.340 -0.000 0.000 0.334 391 R C -0.195 176.069 176.300 -0.059 0.000 1.013 391 R CA -0.168 55.881 56.100 -0.084 0.000 0.858 391 R CB 0.085 30.345 30.300 -0.067 0.000 1.094 391 R HN 0.540 nan 8.270 nan 0.000 0.457 392 D N 1.281 121.651 120.400 -0.051 0.000 2.733 392 D HA 0.045 4.685 4.640 -0.000 0.000 0.239 392 D C 1.010 177.295 176.300 -0.024 0.000 1.225 392 D CA 0.606 54.586 54.000 -0.034 0.000 1.168 392 D CB 0.127 40.909 40.800 -0.029 0.000 1.110 392 D HN 0.554 nan 8.370 nan 0.000 0.440 393 S N 0.015 115.705 115.700 -0.018 0.000 2.355 393 S HA -0.162 4.308 4.470 -0.000 0.000 0.222 393 S C 1.460 176.058 174.600 -0.003 0.000 1.031 393 S CA 1.699 59.894 58.200 -0.010 0.000 0.993 393 S CB -0.060 63.135 63.200 -0.008 0.000 0.859 393 S HN 0.361 nan 8.310 nan 0.000 0.453 394 N N -0.484 118.214 118.700 -0.003 0.000 2.428 394 N HA 0.303 5.043 4.740 -0.000 0.000 0.249 394 N C -0.256 175.258 175.510 0.008 0.000 1.092 394 N CA -0.055 53.000 53.050 0.008 0.000 0.833 394 N CB 0.164 38.658 38.487 0.013 0.000 1.575 394 N HN 0.309 nan 8.380 nan 0.000 0.476 395 L N 1.339 122.554 121.223 -0.013 0.000 2.360 395 L HA 0.552 4.892 4.340 -0.000 0.000 0.271 395 L C -0.446 176.353 176.870 -0.118 0.000 1.057 395 L CA -1.117 53.697 54.840 -0.043 0.000 0.803 395 L CB 1.980 44.021 42.059 -0.031 0.000 1.207 395 L HN -0.201 nan 8.230 nan 0.000 0.445 396 V N 0.626 120.379 119.914 -0.268 0.000 2.435 396 V HA 0.321 4.441 4.120 -0.000 0.000 0.290 396 V C 0.033 175.878 176.094 -0.414 0.000 1.030 396 V CA -0.459 61.601 62.300 -0.400 0.000 0.881 396 V CB 1.684 33.091 31.823 -0.693 0.000 0.983 396 V HN 0.762 nan 8.190 nan 0.000 0.445 397 T N 4.462 118.886 114.554 -0.217 0.000 2.749 397 T HA 0.445 4.795 4.350 -0.000 0.000 0.287 397 T C -0.158 174.517 174.700 -0.042 0.000 0.970 397 T CA -0.320 61.716 62.100 -0.108 0.000 0.980 397 T CB 1.315 70.157 68.868 -0.042 0.000 0.924 397 T HN 0.357 nan 8.240 nan 0.000 0.456 398 V N 5.079 125.032 119.914 0.064 0.000 2.432 398 V HA 0.357 4.477 4.120 -0.000 0.000 0.271 398 V C 0.458 176.716 176.094 0.273 0.000 1.046 398 V CA -0.761 61.688 62.300 0.249 0.000 0.945 398 V CB 0.773 32.870 31.823 0.457 0.000 0.992 398 V HN 0.821 nan 8.190 nan 0.000 0.471 399 N N 3.730 122.571 118.700 0.235 0.000 2.491 399 N HA 0.697 5.437 4.740 -0.000 0.000 0.274 399 N C -0.968 174.686 175.510 0.240 0.000 1.023 399 N CA -0.071 53.111 53.050 0.221 0.000 0.902 399 N CB 2.090 40.699 38.487 0.203 0.000 1.267 399 N HN 0.802 nan 8.380 nan 0.000 0.503 400 A N 1.912 124.862 122.820 0.216 0.000 2.556 400 A HA 0.770 5.090 4.320 -0.000 0.000 0.294 400 A C -1.099 176.449 177.584 -0.060 0.000 1.091 400 A CA -0.559 51.490 52.037 0.020 0.000 0.704 400 A CB 1.415 20.322 19.000 -0.156 0.000 1.300 400 A HN 0.659 nan 8.150 nan 0.000 0.406 401 S N -0.279 115.199 115.700 -0.369 0.000 2.537 401 S HA 0.871 5.341 4.470 -0.000 0.000 0.270 401 S C -1.289 172.942 174.600 -0.616 0.000 1.142 401 S CA -0.612 57.419 58.200 -0.282 0.000 0.870 401 S CB 0.957 64.108 63.200 -0.081 0.000 1.112 401 S HN 0.787 nan 8.310 nan 0.000 0.466 402 F N 0.371 120.287 119.950 -0.057 0.000 2.556 402 F HA 0.703 5.230 4.527 -0.000 0.000 0.314 402 F C -0.685 174.966 175.800 -0.249 0.000 1.106 402 F CA -0.956 56.968 58.000 -0.128 0.000 0.911 402 F CB 2.490 41.400 39.000 -0.149 0.000 1.190 402 F HN 0.492 nan 8.300 nan 0.000 0.448 403 V N 2.117 122.043 119.914 0.019 0.000 2.443 403 V HA 0.610 4.729 4.120 -0.000 0.000 0.293 403 V C 0.283 176.458 176.094 0.134 0.000 1.021 403 V CA -0.977 61.324 62.300 0.003 0.000 0.848 403 V CB 1.514 33.337 31.823 0.000 0.000 0.998 403 V HN 0.951 nan 8.190 nan 0.000 0.424 404 G N 3.620 112.606 108.800 0.309 0.000 2.491 404 G HA2 0.495 4.455 3.960 -0.000 0.000 0.242 404 G HA3 0.495 4.455 3.960 -0.000 0.000 0.242 404 G C -0.441 174.570 174.900 0.184 0.000 1.266 404 G CA -0.043 45.291 45.100 0.389 0.000 0.844 404 G HN 0.592 nan 8.290 nan 0.000 0.571 405 E N 0.118 120.391 120.200 0.122 0.000 2.369 405 E HA 0.586 4.936 4.350 -0.000 0.000 0.270 405 E C 0.848 177.483 176.600 0.058 0.000 0.909 405 E CA 0.156 56.592 56.400 0.059 0.000 0.775 405 E CB 1.695 31.399 29.700 0.007 0.000 1.270 405 E HN 0.978 nan 8.360 nan 0.000 0.445 406 G N 1.632 110.449 108.800 0.028 0.000 2.629 406 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.313 406 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.313 406 G C 0.896 175.804 174.900 0.013 0.000 1.217 406 G CA 0.577 45.687 45.100 0.016 0.000 0.994 406 G HN 0.707 nan 8.290 nan 0.000 0.549 407 G N -1.288 107.517 108.800 0.008 0.000 2.744 407 G HA2 0.259 4.219 3.960 -0.000 0.000 0.211 407 G HA3 0.259 4.219 3.960 -0.000 0.000 0.211 407 G C 1.171 175.949 174.900 -0.203 0.000 1.143 407 G CA 1.372 46.421 45.100 -0.085 0.000 0.788 407 G HN 0.589 nan 8.290 nan 0.000 0.534 408 Y N -0.799 119.429 120.300 -0.120 0.000 2.485 408 Y HA 0.317 4.867 4.550 -0.000 0.000 0.260 408 Y C 2.463 178.350 175.900 -0.022 0.000 1.173 408 Y CA -0.473 57.537 58.100 -0.151 0.000 1.252 408 Y CB 0.377 38.700 38.460 -0.228 0.000 1.123 408 Y HN 0.064 nan 8.280 nan 0.000 0.524 409 R N 0.468 121.031 120.500 0.105 0.000 2.081 409 R HA -0.026 4.314 4.340 -0.000 0.000 0.235 409 R C -0.079 176.298 176.300 0.129 0.000 1.131 409 R CA 1.153 57.326 56.100 0.122 0.000 0.960 409 R CB 0.032 30.371 30.300 0.064 0.000 0.856 409 R HN 0.183 nan 8.270 nan 0.000 0.436 410 I N 1.340 121.943 120.570 0.055 0.000 2.474 410 I HA 0.222 4.392 4.170 -0.000 0.000 0.294 410 I C -0.659 175.451 176.117 -0.011 0.000 1.005 410 I CA -1.171 60.161 61.300 0.053 0.000 1.113 410 I CB 2.135 40.147 38.000 0.020 0.000 1.289 410 I HN -0.153 nan 8.210 nan 0.000 0.436 411 V N 2.295 122.235 119.914 0.043 0.000 2.628 411 V HA 0.781 4.901 4.120 -0.000 0.000 0.306 411 V C 0.021 176.125 176.094 0.017 0.000 1.045 411 V CA -0.481 61.794 62.300 -0.042 0.000 0.905 411 V CB 1.411 33.237 31.823 0.006 0.000 0.997 411 V HN 0.799 nan 8.190 nan 0.000 0.436 412 S N 2.489 118.157 115.700 -0.053 0.000 2.681 412 S HA 0.671 5.141 4.470 -0.000 0.000 0.299 412 S C -2.103 172.521 174.600 0.040 0.000 1.113 412 S CA -1.675 56.523 58.200 -0.004 0.000 1.013 412 S CB 1.593 64.766 63.200 -0.046 0.000 1.076 412 S HN 0.569 nan 8.310 nan 0.000 0.534 413 P HA -0.018 nan 4.420 nan 0.000 0.225 413 P C 1.127 178.474 177.300 0.079 0.000 1.148 413 P CA 1.136 64.298 63.100 0.104 0.000 0.779 413 P CB -0.373 31.371 31.700 0.074 0.000 0.780 414 T N -5.224 109.339 114.554 0.015 0.000 3.144 414 T HA 0.078 4.428 4.350 -0.000 0.000 0.249 414 T C 0.792 175.452 174.700 -0.066 0.000 1.089 414 T CA -0.300 61.793 62.100 -0.011 0.000 0.989 414 T CB -0.621 68.230 68.868 -0.028 0.000 0.992 414 T HN -0.044 nan 8.240 nan 0.000 0.540 415 Q N 3.247 122.961 119.800 -0.142 0.000 2.274 415 Q HA 0.198 4.538 4.340 -0.000 0.000 0.280 415 Q C -0.282 175.557 176.000 -0.267 0.000 1.047 415 Q CA -0.124 55.457 55.803 -0.371 0.000 0.907 415 Q CB 0.269 28.497 28.738 -0.850 0.000 1.171 415 Q HN 0.489 nan 8.270 nan 0.000 0.381 416 S N 3.714 119.313 115.700 -0.169 0.000 2.562 416 S HA 0.149 4.619 4.470 -0.000 0.000 0.281 416 S C -0.193 174.473 174.600 0.109 0.000 1.333 416 S CA -0.736 57.462 58.200 -0.002 0.000 1.052 416 S CB 0.604 63.820 63.200 0.026 0.000 0.884 416 S HN 0.718 nan 8.310 nan 0.000 0.506 417 Q N 0.984 120.917 119.800 0.221 0.000 2.394 417 Q HA 0.540 4.880 4.340 -0.000 0.000 0.248 417 Q C -0.601 175.599 176.000 0.333 0.000 0.992 417 Q CA -0.090 55.899 55.803 0.310 0.000 0.888 417 Q CB 0.420 29.282 28.738 0.208 0.000 1.257 417 Q HN 0.733 nan 8.270 nan 0.000 0.462 418 F N -2.781 117.320 119.950 0.251 0.000 2.654 418 F HA 0.620 5.147 4.527 -0.000 0.000 0.308 418 F C -1.147 174.784 175.800 0.219 0.000 1.108 418 F CA -1.065 57.044 58.000 0.180 0.000 0.957 418 F CB 1.294 40.370 39.000 0.126 0.000 1.309 418 F HN 0.246 nan 8.300 nan 0.000 0.446 419 S N 2.239 118.129 115.700 0.317 0.000 2.472 419 S HA 0.709 5.179 4.470 -0.000 0.000 0.303 419 S C -0.804 173.995 174.600 0.331 0.000 1.099 419 S CA -0.728 57.597 58.200 0.209 0.000 1.077 419 S CB 1.302 64.558 63.200 0.094 0.000 1.031 419 S HN 0.606 nan 8.310 nan 0.000 0.487 420 L N 4.238 125.668 121.223 0.344 0.000 2.277 420 L HA 0.522 4.862 4.340 -0.000 0.000 0.284 420 L C -0.871 176.140 176.870 0.234 0.000 1.028 420 L CA -0.363 54.677 54.840 0.333 0.000 0.835 420 L CB 0.522 42.857 42.059 0.460 0.000 1.215 420 L HN 0.510 nan 8.230 nan 0.000 0.425 421 I N 3.677 124.321 120.570 0.123 0.000 2.331 421 I HA 0.331 4.501 4.170 -0.000 0.000 0.292 421 I C 0.081 176.190 176.117 -0.014 0.000 0.998 421 I CA -0.229 61.090 61.300 0.033 0.000 1.267 421 I CB 1.447 39.444 38.000 -0.006 0.000 1.386 421 I HN 0.502 nan 8.210 nan 0.000 0.476 422 M N 5.928 125.497 119.600 -0.053 0.000 2.157 422 M HA 0.356 4.836 4.480 -0.000 0.000 0.354 422 M C -0.494 175.623 176.300 -0.304 0.000 1.170 422 M CA -0.177 54.970 55.300 -0.255 0.000 1.060 422 M CB 0.791 33.255 32.600 -0.227 0.000 1.615 422 M HN 0.490 nan 8.290 nan 0.000 0.460 423 E N 3.090 123.035 120.200 -0.424 0.000 2.145 423 E HA 0.510 4.860 4.350 -0.000 0.000 0.270 423 E C -1.513 174.852 176.600 -0.392 0.000 0.906 423 E CA -0.325 55.922 56.400 -0.255 0.000 0.761 423 E CB 1.643 31.254 29.700 -0.148 0.000 1.116 423 E HN 0.406 nan 8.360 nan 0.000 0.408 424 F N 1.867 121.855 119.950 0.064 0.000 2.508 424 F HA 0.186 4.713 4.527 -0.000 0.000 0.325 424 F C 0.703 176.592 175.800 0.148 0.000 1.090 424 F CA -1.112 56.972 58.000 0.140 0.000 0.945 424 F CB 1.190 40.319 39.000 0.215 0.000 1.156 424 F HN 0.405 nan 8.300 nan 0.000 0.463 425 D N 0.773 121.375 120.400 0.337 0.000 2.414 425 D HA 0.005 4.645 4.640 -0.000 0.000 0.259 425 D C 0.943 177.342 176.300 0.166 0.000 1.269 425 D CA -0.392 53.717 54.000 0.182 0.000 1.028 425 D CB 0.319 41.228 40.800 0.182 0.000 1.093 425 D HN 0.595 nan 8.370 nan 0.000 0.545 426 Q N -0.575 119.126 119.800 -0.166 0.000 2.488 426 Q HA -0.069 4.271 4.340 -0.000 0.000 0.211 426 Q C 0.402 176.251 176.000 -0.252 0.000 0.967 426 Q CA 0.890 56.515 55.803 -0.296 0.000 0.926 426 Q CB -0.441 27.952 28.738 -0.575 0.000 0.992 426 Q HN 0.517 nan 8.270 nan 0.000 0.506 427 F N 0.174 120.297 119.950 0.287 0.000 2.653 427 F HA 0.469 4.996 4.527 -0.000 0.000 0.304 427 F C 1.342 177.327 175.800 0.307 0.000 1.092 427 F CA -0.145 58.006 58.000 0.251 0.000 1.279 427 F CB 0.581 39.686 39.000 0.175 0.000 1.044 427 F HN 0.181 nan 8.300 nan 0.000 0.564 428 G N 0.878 109.951 108.800 0.455 0.000 2.160 428 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.244 428 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.244 428 G C -0.013 175.299 174.900 0.686 0.000 1.022 428 G CA -0.365 44.985 45.100 0.415 0.000 0.741 428 G HN 0.412 nan 8.290 nan 0.000 0.508 429 Q N -0.633 119.585 119.800 0.697 0.000 2.290 429 Q HA 0.603 4.943 4.340 -0.000 0.000 0.259 429 Q C 0.244 176.588 176.000 0.572 0.000 0.941 429 Q CA -1.025 55.213 55.803 0.726 0.000 0.912 429 Q CB 2.133 31.185 28.738 0.523 0.000 1.244 429 Q HN 0.293 nan 8.270 nan 0.000 0.441 430 L N 2.974 124.487 121.223 0.483 0.000 2.499 430 L HA 0.061 4.401 4.340 -0.000 0.000 0.273 430 L C -0.443 176.404 176.870 -0.039 0.000 1.195 430 L CA 1.110 55.897 54.840 -0.089 0.000 0.882 430 L CB 0.264 42.093 42.059 -0.383 0.000 1.133 430 L HN 0.661 nan 8.230 nan 0.000 0.483 431 M N 2.545 122.053 119.600 -0.154 0.000 2.369 431 M HA 0.207 4.687 4.480 -0.000 0.000 0.291 431 M C 1.367 177.600 176.300 -0.111 0.000 1.178 431 M CA 0.046 55.303 55.300 -0.072 0.000 0.996 431 M CB 1.435 33.999 32.600 -0.060 0.000 1.472 431 M HN 0.737 nan 8.290 nan 0.000 0.496 432 S N -2.107 113.548 115.700 -0.074 0.000 2.593 432 S HA -0.029 4.441 4.470 -0.000 0.000 0.217 432 S C 1.180 175.702 174.600 -0.130 0.000 0.966 432 S CA 0.667 58.810 58.200 -0.094 0.000 0.914 432 S CB -0.813 62.348 63.200 -0.064 0.000 0.776 432 S HN 0.868 nan 8.310 nan 0.000 0.523 433 T N -1.741 112.740 114.554 -0.121 0.000 3.014 433 T HA 0.384 4.734 4.350 -0.000 0.000 0.250 433 T C 1.117 175.747 174.700 -0.115 0.000 1.060 433 T CA 0.219 62.253 62.100 -0.109 0.000 1.040 433 T CB -0.213 68.608 68.868 -0.078 0.000 0.971 433 T HN 0.408 nan 8.240 nan 0.000 0.497 434 G N 1.163 109.882 108.800 -0.135 0.000 2.588 434 G HA2 0.328 4.288 3.960 -0.000 0.000 0.281 434 G HA3 0.328 4.288 3.960 -0.000 0.000 0.281 434 G C 0.368 175.222 174.900 -0.075 0.000 1.236 434 G CA -0.662 44.373 45.100 -0.107 0.000 0.969 434 G HN 0.262 nan 8.290 nan 0.000 0.504 435 N N -1.248 117.452 118.700 0.000 0.000 2.309 435 N HA -0.017 4.723 4.740 -0.000 0.000 0.182 435 N C 0.311 175.915 175.510 0.157 0.000 1.018 435 N CA 0.751 53.859 53.050 0.097 0.000 0.876 435 N CB 0.038 38.611 38.487 0.144 0.000 0.972 435 N HN 0.323 nan 8.380 nan 0.000 0.434 436 I N 0.899 121.504 120.570 0.058 0.000 2.382 436 I HA 0.269 4.439 4.170 -0.000 0.000 0.286 436 I C -0.814 175.212 176.117 -0.151 0.000 1.002 436 I CA -0.830 60.481 61.300 0.018 0.000 1.135 436 I CB 1.403 39.412 38.000 0.015 0.000 1.288 436 I HN 0.161 nan 8.210 nan 0.000 0.448 437 N N 1.992 120.614 118.700 -0.130 0.000 3.157 437 N HA 0.300 5.040 4.740 -0.000 0.000 0.291 437 N C 0.257 175.690 175.510 -0.127 0.000 1.515 437 N CA -0.712 52.224 53.050 -0.191 0.000 0.807 437 N CB 0.883 39.263 38.487 -0.179 0.000 1.672 437 N HN 0.284 nan 8.380 nan 0.000 0.592 438 S N -2.397 113.249 115.700 -0.090 0.000 2.607 438 S HA -0.090 4.380 4.470 -0.000 0.000 0.224 438 S C 1.243 175.873 174.600 0.050 0.000 0.969 438 S CA 0.812 59.023 58.200 0.019 0.000 0.927 438 S CB -1.304 61.929 63.200 0.055 0.000 0.772 438 S HN 0.813 nan 8.310 nan 0.000 0.533 439 T N -0.210 114.351 114.554 0.011 0.000 3.113 439 T HA 0.097 4.447 4.350 -0.000 0.000 0.256 439 T C 0.854 175.605 174.700 0.085 0.000 1.131 439 T CA 0.566 62.685 62.100 0.032 0.000 1.074 439 T CB -0.657 68.198 68.868 -0.023 0.000 0.944 439 T HN 0.587 nan 8.240 nan 0.000 0.516 440 T N -0.927 113.690 114.554 0.106 0.000 2.949 440 T HA 0.488 4.838 4.350 -0.000 0.000 0.287 440 T C -0.218 174.574 174.700 0.153 0.000 1.034 440 T CA -0.713 61.463 62.100 0.127 0.000 1.018 440 T CB 1.190 70.140 68.868 0.138 0.000 1.135 440 T HN 0.009 nan 8.240 nan 0.000 0.532 441 T N 2.986 117.617 114.554 0.129 0.000 2.792 441 T HA 0.209 4.559 4.350 -0.000 0.000 0.286 441 T C -0.849 173.991 174.700 0.234 0.000 0.970 441 T CA 0.004 62.181 62.100 0.129 0.000 1.187 441 T CB -0.618 68.274 68.868 0.040 0.000 0.915 441 T HN 0.538 nan 8.240 nan 0.000 0.529 442 W N 2.276 123.584 121.300 0.013 0.000 3.479 442 W HA 0.505 5.165 4.660 -0.000 0.000 0.304 442 W C -0.343 176.204 176.519 0.047 0.000 1.243 442 W CA -0.565 56.787 57.345 0.011 0.000 1.202 442 W CB 1.841 31.318 29.460 0.029 0.000 1.346 442 W HN 0.964 nan 8.180 nan 0.000 0.539 443 G N 2.311 110.681 108.800 -0.717 0.000 2.333 443 G HA2 0.105 4.065 3.960 -0.000 0.000 0.288 443 G HA3 0.105 4.065 3.960 -0.000 0.000 0.288 443 G C -1.792 172.777 174.900 -0.551 0.000 1.286 443 G CA -0.996 43.788 45.100 -0.526 0.000 0.865 443 G HN 0.498 nan 8.290 nan 0.000 0.506 444 E N 0.189 120.233 120.200 -0.260 0.000 2.331 444 E HA 0.416 4.766 4.350 -0.000 0.000 0.272 444 E C -0.180 176.364 176.600 -0.093 0.000 1.036 444 E CA -0.502 55.768 56.400 -0.217 0.000 0.864 444 E CB 0.796 30.528 29.700 0.053 0.000 1.035 444 E HN 0.451 nan 8.360 nan 0.000 0.408 445 K N 5.768 125.976 120.400 -0.320 0.000 2.267 445 K HA 0.300 4.620 4.320 -0.000 0.000 0.282 445 K C -2.429 174.038 176.600 -0.223 0.000 1.078 445 K CA -2.070 53.965 56.287 -0.419 0.000 0.903 445 K CB 0.880 32.638 32.500 -1.237 0.000 1.111 445 K HN 0.290 nan 8.250 nan 0.000 0.475 446 P HA -0.029 nan 4.420 nan 0.000 0.271 446 P C -1.120 176.179 177.300 -0.001 0.000 1.218 446 P CA -0.360 62.743 63.100 0.004 0.000 0.780 446 P CB 0.373 32.102 31.700 0.049 0.000 0.901 447 W N 2.763 124.002 121.300 -0.102 0.000 2.322 447 W HA 0.350 5.010 4.660 -0.000 0.000 0.328 447 W C 1.203 177.685 176.519 -0.062 0.000 1.395 447 W CA 2.142 59.430 57.345 -0.095 0.000 1.267 447 W CB -0.061 29.354 29.460 -0.075 0.000 1.259 447 W HN 0.789 nan 8.180 nan 0.000 0.560 448 G N 3.338 111.808 108.800 -0.549 0.000 2.213 448 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.226 448 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.226 448 G C -0.407 174.358 174.900 -0.226 0.000 0.992 448 G CA 0.167 44.996 45.100 -0.452 0.000 0.632 448 G HN 1.028 nan 8.290 nan 0.000 0.511 449 N N -1.366 117.243 118.700 -0.150 0.000 2.853 449 N HA 0.559 5.299 4.740 -0.000 0.000 0.258 449 N C -0.310 175.202 175.510 0.003 0.000 1.444 449 N CA -0.878 52.138 53.050 -0.056 0.000 0.837 449 N CB 0.350 38.839 38.487 0.002 0.000 1.489 449 N HN -0.139 nan 8.380 nan 0.000 0.529 450 N N -0.710 118.060 118.700 0.115 0.000 2.320 450 N HA 0.106 4.846 4.740 -0.000 0.000 0.237 450 N C -0.486 175.261 175.510 0.395 0.000 1.129 450 N CA 0.017 53.276 53.050 0.348 0.000 0.854 450 N CB -0.014 38.643 38.487 0.283 0.000 1.083 450 N HN 0.806 nan 8.380 nan 0.000 0.504 451 T N -2.141 112.571 114.554 0.263 0.000 2.788 451 T HA 0.429 4.779 4.350 -0.000 0.000 0.287 451 T C 0.385 175.289 174.700 0.341 0.000 1.007 451 T CA -0.465 61.764 62.100 0.215 0.000 1.005 451 T CB 1.491 70.436 68.868 0.129 0.000 1.012 451 T HN -0.194 nan 8.240 nan 0.000 0.530 452 V N 2.494 122.532 119.914 0.207 0.000 2.376 452 V HA 0.338 4.458 4.120 -0.000 0.000 0.287 452 V C -0.423 175.754 176.094 0.139 0.000 1.015 452 V CA -0.852 61.563 62.300 0.191 0.000 0.834 452 V CB 1.339 33.170 31.823 0.013 0.000 1.001 452 V HN 0.826 nan 8.190 nan 0.000 0.428 453 Q N 6.788 126.678 119.800 0.152 0.000 2.390 453 Q HA 0.308 4.648 4.340 -0.000 0.000 0.249 453 Q C -1.764 174.395 176.000 0.265 0.000 0.996 453 Q CA -1.964 53.944 55.803 0.175 0.000 0.899 453 Q CB 2.073 30.914 28.738 0.171 0.000 1.216 453 Q HN 0.474 nan 8.270 nan 0.000 0.465 454 P HA -0.060 nan 4.420 nan 0.000 0.236 454 P C 0.299 177.809 177.300 0.349 0.000 1.177 454 P CA 0.264 63.560 63.100 0.328 0.000 0.773 454 P CB 0.542 32.370 31.700 0.213 0.000 0.878 455 R N 1.837 122.463 120.500 0.211 0.000 2.343 455 R HA 0.213 4.553 4.340 -0.000 0.000 0.326 455 R C -2.218 173.912 176.300 -0.284 0.000 1.055 455 R CA -1.625 54.484 56.100 0.016 0.000 0.961 455 R CB -0.129 30.178 30.300 0.012 0.000 0.978 455 R HN 0.046 nan 8.270 nan 0.000 0.443 456 P HA 0.012 nan 4.420 nan 0.000 0.269 456 P C -0.927 175.789 177.300 -0.973 0.000 1.209 456 P CA -0.012 62.255 63.100 -1.388 0.000 0.776 456 P CB 1.201 32.449 31.700 -0.753 0.000 0.876 457 S N 0.253 115.149 115.700 -1.340 0.000 2.599 457 S HA 0.344 4.814 4.470 -0.000 0.000 0.287 457 S C 1.003 175.333 174.600 -0.450 0.000 1.105 457 S CA -0.470 57.342 58.200 -0.647 0.000 0.899 457 S CB 0.463 63.393 63.200 -0.450 0.000 1.100 457 S HN 0.650 nan 8.310 nan 0.000 0.482 458 H N 0.810 119.794 119.070 -0.143 0.000 2.489 458 H HA -0.006 4.550 4.556 -0.000 0.000 0.293 458 H C 1.707 177.094 175.328 0.098 0.000 1.066 458 H CA 2.039 58.082 56.048 -0.008 0.000 1.305 458 H CB -0.959 28.801 29.762 -0.005 0.000 1.386 458 H HN 0.595 nan 8.280 nan 0.000 0.551 459 T N -3.411 110.913 114.554 -0.383 0.000 3.007 459 T HA -0.163 4.187 4.350 -0.000 0.000 0.270 459 T C 1.266 176.095 174.700 0.214 0.000 1.107 459 T CA 0.644 62.700 62.100 -0.073 0.000 1.118 459 T CB -0.462 68.331 68.868 -0.124 0.000 0.889 459 T HN 0.415 nan 8.240 nan 0.000 0.506 460 W N 2.177 123.456 121.300 -0.034 0.000 2.392 460 W HA 0.205 4.865 4.660 -0.000 0.000 0.279 460 W C 2.372 178.902 176.519 0.017 0.000 1.225 460 W CA -0.165 57.192 57.345 0.020 0.000 1.233 460 W CB -0.552 28.965 29.460 0.094 0.000 1.122 460 W HN 0.292 nan 8.180 nan 0.000 0.561 461 K N 0.382 120.948 120.400 0.276 0.000 2.280 461 K HA -0.134 4.186 4.320 -0.000 0.000 0.202 461 K C 1.773 178.385 176.600 0.019 0.000 1.047 461 K CA 0.902 57.273 56.287 0.140 0.000 0.942 461 K CB -0.367 32.257 32.500 0.207 0.000 0.739 461 K HN 0.151 nan 8.250 nan 0.000 0.457 462 L N 0.012 121.268 121.223 0.056 0.000 2.362 462 L HA -0.165 4.175 4.340 -0.000 0.000 0.219 462 L C 1.979 178.836 176.870 -0.022 0.000 1.134 462 L CA 0.373 55.225 54.840 0.021 0.000 0.807 462 L CB -0.193 41.888 42.059 0.036 0.000 0.927 462 L HN 0.290 nan 8.230 nan 0.000 0.447 463 C N -0.629 118.638 119.300 -0.055 0.000 2.562 463 C HA 0.143 4.603 4.460 -0.000 0.000 0.266 463 C C 1.355 176.291 174.990 -0.089 0.000 1.382 463 C CA -0.499 58.470 59.018 -0.082 0.000 1.742 463 C CB -0.641 27.029 27.740 -0.116 0.000 1.812 463 C HN 0.288 nan 8.230 nan 0.000 0.559 464 M N 2.543 121.999 119.600 -0.241 0.000 2.250 464 M HA 0.262 4.742 4.480 -0.000 0.000 0.344 464 M C -2.391 173.730 176.300 -0.298 0.000 1.150 464 M CA -2.832 52.144 55.300 -0.540 0.000 1.147 464 M CB -0.152 31.718 32.600 -1.217 0.000 1.498 464 M HN -0.128 nan 8.290 nan 0.000 0.461 465 P HA -0.015 nan 4.420 nan 0.000 0.270 465 P C -0.219 177.160 177.300 0.133 0.000 1.242 465 P CA -0.158 62.773 63.100 -0.282 0.000 0.768 465 P CB -0.095 31.138 31.700 -0.778 0.000 0.820 466 N N 3.623 122.498 118.700 0.291 0.000 2.142 466 N HA -0.160 4.580 4.740 -0.000 0.000 0.282 466 N C 1.373 177.037 175.510 0.257 0.000 1.342 466 N CA 0.455 53.643 53.050 0.230 0.000 0.831 466 N CB 0.213 38.780 38.487 0.133 0.000 1.083 466 N HN 0.369 nan 8.380 nan 0.000 0.492 467 R N 3.271 123.934 120.500 0.272 0.000 2.120 467 R HA -0.134 4.206 4.340 -0.000 0.000 0.234 467 R C 1.731 178.077 176.300 0.078 0.000 1.123 467 R CA 1.556 57.776 56.100 0.200 0.000 0.975 467 R CB 0.079 30.472 30.300 0.154 0.000 0.866 467 R HN 0.712 nan 8.270 nan 0.000 0.446 468 E N -0.752 119.469 120.200 0.036 0.000 2.086 468 E HA -0.097 4.253 4.350 -0.000 0.000 0.190 468 E C 1.770 178.318 176.600 -0.087 0.000 0.975 468 E CA 0.939 57.328 56.400 -0.017 0.000 0.813 468 E CB 0.274 29.966 29.700 -0.014 0.000 0.768 468 E HN 0.156 nan 8.360 nan 0.000 0.457 469 V N 0.437 120.244 119.914 -0.179 0.000 2.343 469 V HA -0.223 3.897 4.120 -0.000 0.000 0.247 469 V C 0.768 176.534 176.094 -0.546 0.000 1.051 469 V CA 1.513 63.558 62.300 -0.426 0.000 1.036 469 V CB -0.423 30.991 31.823 -0.681 0.000 0.654 469 V HN 0.304 nan 8.190 nan 0.000 0.451 470 Y N 0.063 120.370 120.300 0.011 0.000 2.696 470 Y HA 0.299 4.849 4.550 -0.000 0.000 0.378 470 Y C 1.775 177.668 175.900 -0.011 0.000 1.012 470 Y CA -0.153 57.940 58.100 -0.010 0.000 1.396 470 Y CB -0.129 38.306 38.460 -0.041 0.000 1.415 470 Y HN 0.195 nan 8.280 nan 0.000 0.569 471 S N -1.618 114.112 115.700 0.050 0.000 2.436 471 S HA -0.034 4.436 4.470 -0.000 0.000 0.228 471 S C 0.957 175.572 174.600 0.024 0.000 1.014 471 S CA 0.663 58.879 58.200 0.026 0.000 0.950 471 S CB -0.422 62.776 63.200 -0.002 0.000 0.784 471 S HN 0.438 nan 8.310 nan 0.000 0.504 472 T N 0.104 114.680 114.554 0.036 0.000 2.888 472 T HA 0.662 5.012 4.350 -0.000 0.000 0.284 472 T C -3.313 171.418 174.700 0.051 0.000 1.017 472 T CA -2.476 59.641 62.100 0.029 0.000 1.022 472 T CB 1.189 70.067 68.868 0.017 0.000 1.013 472 T HN -0.096 nan 8.240 nan 0.000 0.465 473 P HA 0.398 nan 4.420 nan 0.000 0.265 473 P C -0.833 176.476 177.300 0.014 0.000 1.187 473 P CA -0.174 62.925 63.100 -0.002 0.000 0.766 473 P CB 0.217 31.897 31.700 -0.033 0.000 0.820 474 A N 2.010 124.825 122.820 -0.009 0.000 2.350 474 A HA 0.886 5.206 4.320 -0.000 0.000 0.318 474 A C -0.906 176.625 177.584 -0.089 0.000 1.132 474 A CA -0.404 51.636 52.037 0.005 0.000 0.811 474 A CB 1.598 20.666 19.000 0.114 0.000 1.313 474 A HN 0.563 nan 8.150 nan 0.000 0.454 475 A N -0.045 122.742 122.820 -0.056 0.000 2.549 475 A HA 0.794 5.114 4.320 -0.000 0.000 0.297 475 A C -0.696 176.868 177.584 -0.032 0.000 1.061 475 A CA -0.416 51.568 52.037 -0.088 0.000 0.690 475 A CB 1.426 20.383 19.000 -0.072 0.000 1.287 475 A HN 0.942 nan 8.150 nan 0.000 0.402 476 T N 2.087 116.618 114.554 -0.037 0.000 2.906 476 T HA 0.442 4.792 4.350 -0.000 0.000 0.302 476 T C -0.701 174.071 174.700 0.121 0.000 1.002 476 T CA 0.035 62.190 62.100 0.090 0.000 0.988 476 T CB 0.658 69.675 68.868 0.250 0.000 0.972 476 T HN 0.618 nan 8.240 nan 0.000 0.447 477 I N 4.178 124.800 120.570 0.086 0.000 2.331 477 I HA 0.581 4.751 4.170 -0.000 0.000 0.292 477 I C 0.132 176.313 176.117 0.107 0.000 0.998 477 I CA 0.122 61.470 61.300 0.080 0.000 1.267 477 I CB 0.491 38.500 38.000 0.015 0.000 1.386 477 I HN 0.707 nan 8.210 nan 0.000 0.476 478 S N 6.857 122.639 115.700 0.136 0.000 2.632 478 S HA 0.541 5.011 4.470 -0.000 0.000 0.289 478 S C -0.386 174.236 174.600 0.036 0.000 1.115 478 S CA -1.019 57.222 58.200 0.069 0.000 0.889 478 S CB 1.643 64.854 63.200 0.018 0.000 1.116 478 S HN 0.798 nan 8.310 nan 0.000 0.486 479 R N -0.191 120.314 120.500 0.009 0.000 2.679 479 R HA 0.346 4.686 4.340 -0.000 0.000 0.268 479 R C -0.889 175.419 176.300 0.014 0.000 1.044 479 R CA -0.087 56.017 56.100 0.005 0.000 1.105 479 R CB 0.184 30.484 30.300 -0.001 0.000 0.989 479 R HN 0.764 nan 8.270 nan 0.000 0.447 480 C N 5.075 124.391 119.300 0.027 0.000 2.978 480 C HA 0.474 4.934 4.460 -0.000 0.000 0.274 480 C C 0.481 175.503 174.990 0.053 0.000 1.087 480 C CA -0.341 58.713 59.018 0.061 0.000 1.453 480 C CB -0.386 27.422 27.740 0.113 0.000 1.838 480 C HN 0.987 nan 8.230 nan 0.000 0.470 481 G N 4.709 113.532 108.800 0.037 0.000 2.414 481 G HA2 0.417 4.377 3.960 -0.000 0.000 0.236 481 G HA3 0.417 4.377 3.960 -0.000 0.000 0.236 481 G C -0.575 174.348 174.900 0.038 0.000 1.293 481 G CA -0.036 45.084 45.100 0.033 0.000 0.869 481 G HN 0.840 nan 8.290 nan 0.000 0.556 482 L N 1.949 123.202 121.223 0.049 0.000 2.341 482 L HA 0.307 4.647 4.340 -0.000 0.000 0.278 482 L C 0.280 177.177 176.870 0.045 0.000 1.005 482 L CA -0.748 54.125 54.840 0.054 0.000 0.818 482 L CB 1.846 43.982 42.059 0.128 0.000 1.259 482 L HN 0.619 nan 8.230 nan 0.000 0.418 483 D N 1.165 121.580 120.400 0.026 0.000 2.708 483 D HA -0.183 4.457 4.640 -0.000 0.000 0.236 483 D C 1.164 177.475 176.300 0.018 0.000 1.146 483 D CA 1.010 55.024 54.000 0.023 0.000 0.662 483 D CB -0.295 40.530 40.800 0.042 0.000 1.059 483 D HN 0.602 nan 8.370 nan 0.000 0.428 484 S N -1.017 114.689 115.700 0.010 0.000 2.382 484 S HA -0.100 4.370 4.470 -0.000 0.000 0.228 484 S C 2.099 176.701 174.600 0.005 0.000 1.027 484 S CA 1.096 59.302 58.200 0.009 0.000 0.991 484 S CB 0.036 63.238 63.200 0.004 0.000 0.823 484 S HN 0.545 nan 8.310 nan 0.000 0.469 485 I N 1.406 121.976 120.570 -0.001 0.000 2.233 485 I HA -0.142 4.028 4.170 -0.000 0.000 0.243 485 I C 2.668 178.786 176.117 0.001 0.000 1.093 485 I CA 1.101 62.399 61.300 -0.003 0.000 1.380 485 I CB -0.455 37.539 38.000 -0.009 0.000 1.067 485 I HN 0.250 nan 8.210 nan 0.000 0.413 486 A N 0.597 123.419 122.820 0.004 0.000 1.930 486 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 486 A C 2.205 179.795 177.584 0.011 0.000 1.175 486 A CA 1.780 53.821 52.037 0.007 0.000 0.627 486 A CB -0.850 18.155 19.000 0.010 0.000 0.815 486 A HN 0.381 nan 8.150 nan 0.000 0.443 487 V N -3.347 116.576 119.914 0.015 0.000 3.623 487 V HA 0.181 4.301 4.120 -0.000 0.000 0.271 487 V C 0.455 176.557 176.094 0.013 0.000 1.248 487 V CA 0.844 63.154 62.300 0.017 0.000 1.156 487 V CB -0.799 31.039 31.823 0.025 0.000 0.870 487 V HN 0.480 nan 8.190 nan 0.000 0.453 488 D N 1.492 121.898 120.400 0.009 0.000 2.686 488 D HA -0.135 4.505 4.640 -0.000 0.000 0.235 488 D C 1.289 177.593 176.300 0.007 0.000 1.160 488 D CA 1.401 55.405 54.000 0.006 0.000 0.645 488 D CB -1.450 39.353 40.800 0.005 0.000 1.039 488 D HN 1.458 nan 8.370 nan 0.000 0.423 489 G N -0.882 107.923 108.800 0.009 0.000 2.321 489 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.287 489 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.287 489 G C 0.591 175.498 174.900 0.012 0.000 1.018 489 G CA 0.742 45.848 45.100 0.010 0.000 0.855 489 G HN 1.450 nan 8.290 nan 0.000 0.507 490 A N 0.001 122.831 122.820 0.015 0.000 2.566 490 A HA 0.500 4.820 4.320 -0.000 0.000 0.245 490 A C 0.161 177.756 177.584 0.019 0.000 1.056 490 A CA 0.202 52.249 52.037 0.017 0.000 0.757 490 A CB 0.350 19.362 19.000 0.020 0.000 0.979 490 A HN 0.223 nan 8.150 nan 0.000 0.508 491 P HA -0.178 nan 4.420 nan 0.000 0.216 491 P C 1.292 178.604 177.300 0.021 0.000 1.150 491 P CA 1.974 65.084 63.100 0.016 0.000 0.843 491 P CB 0.049 31.757 31.700 0.014 0.000 0.787 492 S N -1.772 113.943 115.700 0.024 0.000 2.803 492 S HA 0.122 4.592 4.470 -0.000 0.000 0.228 492 S C 1.153 175.778 174.600 0.041 0.000 0.953 492 S CA -0.062 58.157 58.200 0.031 0.000 0.983 492 S CB -0.623 62.595 63.200 0.030 0.000 0.784 492 S HN 0.005 nan 8.310 nan 0.000 0.498 493 R N 0.855 121.379 120.500 0.040 0.000 2.577 493 R HA 0.383 4.723 4.340 -0.000 0.000 0.344 493 R C -0.493 175.839 176.300 0.054 0.000 1.037 493 R CA -0.053 56.080 56.100 0.054 0.000 1.102 493 R CB 0.500 30.830 30.300 0.049 0.000 1.313 493 R HN 0.300 nan 8.270 nan 0.000 0.561 494 S N 1.272 116.995 115.700 0.039 0.000 2.565 494 S HA 0.591 5.061 4.470 -0.000 0.000 0.290 494 S C 0.564 175.168 174.600 0.006 0.000 1.150 494 S CA -0.723 57.494 58.200 0.027 0.000 1.058 494 S CB 1.719 64.929 63.200 0.016 0.000 1.032 494 S HN 0.281 nan 8.310 nan 0.000 0.510 495 I N -0.985 119.573 120.570 -0.020 0.000 3.654 495 I HA 0.723 4.893 4.170 -0.000 0.000 0.278 495 I C -1.134 174.935 176.117 -0.079 0.000 1.193 495 I CA -1.066 60.165 61.300 -0.116 0.000 1.087 495 I CB 1.179 38.971 38.000 -0.346 0.000 1.372 495 I HN 0.251 nan 8.210 nan 0.000 0.507 496 D N 0.800 121.124 120.400 -0.126 0.000 2.252 496 D HA 0.404 5.044 4.640 -0.000 0.000 0.245 496 D C -1.538 174.697 176.300 -0.110 0.000 1.009 496 D CA -0.085 53.869 54.000 -0.077 0.000 0.870 496 D CB 2.245 43.005 40.800 -0.067 0.000 1.251 496 D HN 0.633 nan 8.370 nan 0.000 0.460 497 C N 2.961 122.221 119.300 -0.066 0.000 2.340 497 C HA 0.620 5.080 4.460 -0.000 0.000 0.323 497 C C -0.333 174.634 174.990 -0.039 0.000 1.260 497 C CA -0.673 58.230 59.018 -0.192 0.000 1.464 497 C CB -0.282 27.386 27.740 -0.121 0.000 2.156 497 C HN 0.639 nan 8.230 nan 0.000 0.476 498 M N 6.231 125.718 119.600 -0.189 0.000 2.129 498 M HA 0.507 4.987 4.480 -0.000 0.000 0.348 498 M C -0.989 175.089 176.300 -0.369 0.000 1.116 498 M CA -0.632 54.565 55.300 -0.172 0.000 1.022 498 M CB 1.017 33.525 32.600 -0.154 0.000 1.599 498 M HN 0.748 nan 8.290 nan 0.000 0.449 499 L N 7.412 128.281 121.223 -0.590 0.000 2.278 499 L HA 0.490 4.830 4.340 -0.000 0.000 0.287 499 L C -1.123 175.443 176.870 -0.507 0.000 1.072 499 L CA 0.193 54.525 54.840 -0.847 0.000 0.819 499 L CB 0.381 41.564 42.059 -1.460 0.000 1.176 499 L HN 0.630 nan 8.230 nan 0.000 0.435 500 I N 6.425 126.734 120.570 -0.435 0.000 2.336 500 I HA 0.319 4.489 4.170 -0.000 0.000 0.292 500 I C -0.375 175.537 176.117 -0.343 0.000 0.991 500 I CA -0.463 60.654 61.300 -0.305 0.000 1.227 500 I CB 1.219 39.091 38.000 -0.214 0.000 1.366 500 I HN 0.484 nan 8.210 nan 0.000 0.466 501 I N 6.686 127.057 120.570 -0.331 0.000 2.330 501 I HA 0.275 4.445 4.170 -0.000 0.000 0.289 501 I C 0.067 176.027 176.117 -0.261 0.000 1.001 501 I CA -0.255 60.793 61.300 -0.420 0.000 1.193 501 I CB 0.715 38.298 38.000 -0.696 0.000 1.345 501 I HN 0.610 nan 8.210 nan 0.000 0.461 502 N N 3.318 121.903 118.700 -0.193 0.000 2.747 502 N HA -0.207 4.533 4.740 -0.000 0.000 0.249 502 N C -0.012 175.462 175.510 -0.060 0.000 1.107 502 N CA 0.713 53.718 53.050 -0.076 0.000 0.707 502 N CB -0.914 37.566 38.487 -0.010 0.000 1.054 502 N HN 0.624 nan 8.380 nan 0.000 0.555 503 K N 1.308 121.661 120.400 -0.078 0.000 2.383 503 K HA 0.204 4.524 4.320 -0.000 0.000 0.286 503 K C -2.284 174.287 176.600 -0.048 0.000 1.051 503 K CA -1.230 55.021 56.287 -0.060 0.000 0.974 503 K CB 0.580 33.038 32.500 -0.069 0.000 0.968 503 K HN -0.130 nan 8.250 nan 0.000 0.475 504 P HA -0.075 nan 4.420 nan 0.000 0.261 504 P C -1.385 175.894 177.300 -0.036 0.000 1.173 504 P CA 0.436 63.513 63.100 -0.040 0.000 0.760 504 P CB 0.461 32.140 31.700 -0.036 0.000 0.783 505 K N 2.870 123.248 120.400 -0.036 0.000 2.615 505 K HA 0.549 4.869 4.320 -0.000 0.000 0.249 505 K C 0.471 177.050 176.600 -0.034 0.000 0.977 505 K CA 0.292 56.560 56.287 -0.033 0.000 0.833 505 K CB 0.957 33.437 32.500 -0.034 0.000 1.208 505 K HN 0.576 nan 8.250 nan 0.000 0.443 506 G N 1.662 110.444 108.800 -0.031 0.000 2.583 506 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.292 506 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.292 506 G C 0.449 175.329 174.900 -0.033 0.000 1.203 506 G CA 0.463 45.544 45.100 -0.031 0.000 0.987 506 G HN 1.280 nan 8.290 nan 0.000 0.554 507 V N -1.383 118.512 119.914 -0.032 0.000 3.342 507 V HA 0.741 4.861 4.120 -0.000 0.000 0.322 507 V C 1.289 177.359 176.094 -0.040 0.000 1.370 507 V CA 0.844 63.123 62.300 -0.034 0.000 1.170 507 V CB -0.384 31.425 31.823 -0.024 0.000 1.101 507 V HN 2.155 nan 8.190 nan 0.000 0.442 508 A N 0.585 123.382 122.820 -0.038 0.000 2.462 508 A HA 0.500 4.820 4.320 -0.000 0.000 0.243 508 A C 1.261 178.800 177.584 -0.076 0.000 1.076 508 A CA 0.778 52.798 52.037 -0.029 0.000 0.773 508 A CB 0.403 19.396 19.000 -0.012 0.000 1.010 508 A HN 0.439 nan 8.150 nan 0.000 0.493 509 T N 0.709 115.195 114.554 -0.114 0.000 2.983 509 T HA 0.165 4.515 4.350 -0.000 0.000 0.250 509 T C -0.329 174.094 174.700 -0.461 0.000 1.037 509 T CA 1.326 63.224 62.100 -0.338 0.000 1.142 509 T CB -0.199 68.391 68.868 -0.463 0.000 0.876 509 T HN 0.564 nan 8.240 nan 0.000 0.455 510 Y N 1.469 121.803 120.300 0.057 0.000 2.446 510 Y HA 0.560 5.110 4.550 -0.000 0.000 0.345 510 Y C 0.302 176.278 175.900 0.126 0.000 0.984 510 Y CA -1.471 56.661 58.100 0.054 0.000 1.058 510 Y CB 1.639 40.119 38.460 0.032 0.000 1.220 510 Y HN -0.058 nan 8.280 nan 0.000 0.455 511 T N 0.695 115.364 114.554 0.191 0.000 2.900 511 T HA 0.805 5.155 4.350 -0.000 0.000 0.295 511 T C -1.310 173.395 174.700 0.010 0.000 1.044 511 T CA -0.867 61.303 62.100 0.116 0.000 0.995 511 T CB 1.162 70.033 68.868 0.004 0.000 1.072 511 T HN 0.547 nan 8.240 nan 0.000 0.473 512 L N 2.332 123.566 121.223 0.019 0.000 2.376 512 L HA 0.566 4.905 4.340 -0.000 0.000 0.275 512 L C -0.374 176.337 176.870 -0.265 0.000 0.987 512 L CA -0.785 53.947 54.840 -0.181 0.000 0.828 512 L CB 2.319 44.324 42.059 -0.091 0.000 1.249 512 L HN 0.819 nan 8.230 nan 0.000 0.409 513 T N 2.715 117.030 114.554 -0.399 0.000 2.786 513 T HA 0.519 4.869 4.350 -0.000 0.000 0.283 513 T C -0.542 173.821 174.700 -0.563 0.000 0.992 513 T CA -0.297 61.608 62.100 -0.325 0.000 0.954 513 T CB 0.666 69.415 68.868 -0.198 0.000 0.934 513 T HN 0.081 nan 8.240 nan 0.000 0.440 514 F N 2.801 122.663 119.950 -0.147 0.000 2.371 514 F HA 0.477 5.004 4.527 -0.000 0.000 0.363 514 F C 0.893 176.427 175.800 -0.444 0.000 1.122 514 F CA -0.920 56.876 58.000 -0.341 0.000 1.129 514 F CB 0.736 39.575 39.000 -0.268 0.000 1.173 514 F HN 0.228 nan 8.300 nan 0.000 0.489 515 R N 3.920 124.168 120.500 -0.420 0.000 2.343 515 R HA 0.512 4.852 4.340 -0.000 0.000 0.320 515 R C -1.615 174.331 176.300 -0.589 0.000 0.956 515 R CA -0.588 55.291 56.100 -0.367 0.000 0.836 515 R CB 0.648 30.824 30.300 -0.206 0.000 1.151 515 R HN 0.426 nan 8.270 nan 0.000 0.450 516 F N 5.586 125.292 119.950 -0.406 0.000 2.405 516 F HA 0.419 4.946 4.527 -0.000 0.000 0.355 516 F C -0.046 175.591 175.800 -0.272 0.000 1.121 516 F CA -0.418 57.338 58.000 -0.406 0.000 1.112 516 F CB 1.014 39.679 39.000 -0.559 0.000 1.126 516 F HN 0.209 nan 8.300 nan 0.000 0.481 517 L N 2.808 123.915 121.223 -0.193 0.000 2.327 517 L HA 0.458 4.798 4.340 -0.000 0.000 0.258 517 L C -0.349 176.412 176.870 -0.183 0.000 1.024 517 L CA -1.168 53.615 54.840 -0.095 0.000 0.825 517 L CB 1.827 43.841 42.059 -0.075 0.000 1.386 517 L HN 0.547 nan 8.230 nan 0.000 0.417 518 N N 0.907 119.596 118.700 -0.019 0.000 2.740 518 N HA -0.229 4.511 4.740 -0.000 0.000 0.248 518 N C 0.399 175.891 175.510 -0.030 0.000 1.062 518 N CA 0.756 53.802 53.050 -0.006 0.000 0.704 518 N CB -1.347 37.121 38.487 -0.031 0.000 0.968 518 N HN 0.518 nan 8.380 nan 0.000 0.547 519 F N 1.169 121.154 119.950 0.059 0.000 2.333 519 F HA -0.122 4.405 4.527 -0.000 0.000 0.300 519 F C 2.173 178.002 175.800 0.049 0.000 1.083 519 F CA 1.339 59.379 58.000 0.066 0.000 1.395 519 F CB -0.116 38.919 39.000 0.057 0.000 1.056 519 F HN 0.295 nan 8.300 nan 0.000 0.529 520 N N 0.960 119.778 118.700 0.197 0.000 2.571 520 N HA -0.131 4.609 4.740 -0.000 0.000 0.189 520 N C 1.328 176.886 175.510 0.080 0.000 1.154 520 N CA 0.611 53.733 53.050 0.121 0.000 0.907 520 N CB -0.674 37.868 38.487 0.092 0.000 0.977 520 N HN 0.256 nan 8.380 nan 0.000 0.449 521 R N -0.145 120.395 120.500 0.066 0.000 2.189 521 R HA 0.142 4.482 4.340 -0.000 0.000 0.223 521 R C 0.398 176.731 176.300 0.055 0.000 1.092 521 R CA 0.244 56.370 56.100 0.044 0.000 0.989 521 R CB -0.139 30.174 30.300 0.021 0.000 0.876 521 R HN 0.248 nan 8.270 nan 0.000 0.457 522 L N 1.212 122.485 121.223 0.083 0.000 2.456 522 L HA -0.014 4.326 4.340 -0.000 0.000 0.272 522 L C 1.585 178.497 176.870 0.070 0.000 1.189 522 L CA -0.118 54.776 54.840 0.089 0.000 0.846 522 L CB 1.270 43.411 42.059 0.137 0.000 1.111 522 L HN 0.161 nan 8.230 nan 0.000 0.475 523 S N 0.450 116.185 115.700 0.057 0.000 2.496 523 S HA 0.242 4.712 4.470 -0.000 0.000 0.224 523 S C 0.655 175.280 174.600 0.042 0.000 0.996 523 S CA 0.202 58.428 58.200 0.044 0.000 0.927 523 S CB 0.215 63.437 63.200 0.036 0.000 0.774 523 S HN 0.896 nan 8.310 nan 0.000 0.524 524 G N -0.577 108.253 108.800 0.051 0.000 2.430 524 G HA2 0.482 4.442 3.960 -0.000 0.000 0.300 524 G HA3 0.482 4.442 3.960 -0.000 0.000 0.300 524 G C -0.355 174.578 174.900 0.055 0.000 1.330 524 G CA -0.477 44.649 45.100 0.044 0.000 0.813 524 G HN 0.514 nan 8.290 nan 0.000 0.487 525 G N -0.305 108.520 108.800 0.041 0.000 2.178 525 G HA2 0.465 4.425 3.960 -0.000 0.000 0.244 525 G HA3 0.465 4.425 3.960 -0.000 0.000 0.244 525 G C -0.077 174.861 174.900 0.063 0.000 1.213 525 G CA 0.988 46.114 45.100 0.043 0.000 0.912 525 G HN 0.769 nan 8.290 nan 0.000 0.474 526 T N 2.732 117.344 114.554 0.095 0.000 2.916 526 T HA 0.293 4.643 4.350 -0.000 0.000 0.298 526 T C -0.111 174.678 174.700 0.148 0.000 1.031 526 T CA -0.594 61.577 62.100 0.118 0.000 0.993 526 T CB 1.884 70.842 68.868 0.150 0.000 1.045 526 T HN 0.458 nan 8.240 nan 0.000 0.454 527 L N 3.297 124.594 121.223 0.122 0.000 2.559 527 L HA 0.247 4.587 4.340 -0.000 0.000 0.274 527 L C -0.044 176.952 176.870 0.210 0.000 1.205 527 L CA 0.020 54.941 54.840 0.136 0.000 0.907 527 L CB -0.214 41.895 42.059 0.082 0.000 1.153 527 L HN 0.667 nan 8.230 nan 0.000 0.490 528 F N 5.967 125.971 119.950 0.089 0.000 2.659 528 F HA 0.215 4.742 4.527 -0.000 0.000 0.360 528 F C 0.419 176.281 175.800 0.104 0.000 1.218 528 F CA -0.256 57.818 58.000 0.122 0.000 1.317 528 F CB -0.540 38.551 39.000 0.151 0.000 1.697 528 F HN 0.437 nan 8.300 nan 0.000 0.637 529 K N 3.476 123.825 120.400 -0.085 0.000 2.478 529 K HA 0.201 4.521 4.320 -0.000 0.000 0.236 529 K C 0.023 176.546 176.600 -0.128 0.000 1.021 529 K CA -0.383 55.838 56.287 -0.110 0.000 1.010 529 K CB 0.466 32.952 32.500 -0.024 0.000 1.331 529 K HN 0.478 nan 8.250 nan 0.000 0.470 530 T N 0.403 114.837 114.554 -0.199 0.000 2.868 530 T HA 0.151 4.501 4.350 -0.000 0.000 0.292 530 T C 0.317 175.012 174.700 -0.009 0.000 1.028 530 T CA -0.603 61.446 62.100 -0.084 0.000 1.059 530 T CB 0.816 69.698 68.868 0.023 0.000 0.991 530 T HN 0.353 nan 8.240 nan 0.000 0.531 531 D N 0.864 121.277 120.400 0.023 0.000 2.364 531 D HA 0.148 4.788 4.640 -0.000 0.000 0.236 531 D C 0.098 176.420 176.300 0.036 0.000 1.221 531 D CA -0.324 53.687 54.000 0.019 0.000 0.891 531 D CB 0.364 41.175 40.800 0.019 0.000 1.190 531 D HN 0.453 nan 8.370 nan 0.000 0.449 532 V N 2.049 121.968 119.914 0.008 0.000 2.479 532 V HA 0.069 4.189 4.120 -0.000 0.000 0.281 532 V C 0.445 176.552 176.094 0.023 0.000 1.031 532 V CA 0.007 62.318 62.300 0.018 0.000 1.038 532 V CB -0.138 31.680 31.823 -0.008 0.000 0.981 532 V HN 0.216 nan 8.190 nan 0.000 0.478 533 L N 5.060 126.321 121.223 0.062 0.000 2.317 533 L HA 0.631 4.971 4.340 -0.000 0.000 0.281 533 L C 0.124 176.950 176.870 -0.073 0.000 1.024 533 L CA -0.207 54.624 54.840 -0.015 0.000 0.810 533 L CB 1.981 44.136 42.059 0.161 0.000 1.240 533 L HN 0.557 nan 8.230 nan 0.000 0.427 534 T N 2.289 116.660 114.554 -0.306 0.000 2.848 534 T HA 0.682 5.032 4.350 -0.000 0.000 0.285 534 T C -0.808 173.602 174.700 -0.484 0.000 0.995 534 T CA -0.370 61.600 62.100 -0.217 0.000 0.970 534 T CB 1.034 69.842 68.868 -0.100 0.000 0.976 534 T HN 0.140 nan 8.240 nan 0.000 0.441 535 F N 0.509 120.521 119.950 0.103 0.000 2.640 535 F HA 0.783 5.310 4.527 -0.000 0.000 0.324 535 F C 0.490 176.303 175.800 0.022 0.000 1.077 535 F CA -0.896 57.152 58.000 0.079 0.000 0.965 535 F CB 2.329 41.397 39.000 0.113 0.000 1.351 535 F HN 0.319 nan 8.300 nan 0.000 0.487 536 T N 0.617 115.308 114.554 0.229 0.000 2.993 536 T HA 0.564 4.914 4.350 -0.000 0.000 0.312 536 T C -1.796 172.977 174.700 0.122 0.000 1.115 536 T CA -0.752 61.382 62.100 0.055 0.000 1.027 536 T CB 1.553 70.451 68.868 0.050 0.000 1.116 536 T HN 0.541 nan 8.240 nan 0.000 0.464 537 Y N -0.655 119.687 120.300 0.071 0.000 2.655 537 Y HA 0.808 5.358 4.550 -0.000 0.000 0.336 537 Y C -1.010 174.992 175.900 0.169 0.000 1.154 537 Y CA -1.670 56.495 58.100 0.108 0.000 1.055 537 Y CB 0.264 38.638 38.460 -0.144 0.000 1.295 537 Y HN 0.322 nan 8.280 nan 0.000 0.465 538 V N 2.626 122.887 119.914 0.579 0.000 2.508 538 V HA 0.472 4.592 4.120 -0.000 0.000 0.281 538 V C 0.965 177.304 176.094 0.407 0.000 1.041 538 V CA 0.151 62.659 62.300 0.346 0.000 1.016 538 V CB 0.383 32.322 31.823 0.194 0.000 0.984 538 V HN 1.044 nan 8.190 nan 0.000 0.478 539 G N 3.205 112.126 108.800 0.203 0.000 2.594 539 G HA2 0.327 4.287 3.960 -0.000 0.000 0.243 539 G HA3 0.327 4.287 3.960 -0.000 0.000 0.243 539 G C -0.134 174.837 174.900 0.118 0.000 1.229 539 G CA -0.185 45.008 45.100 0.154 0.000 0.843 539 G HN 0.762 nan 8.290 nan 0.000 0.578 540 E N 0.108 120.346 120.200 0.062 0.000 2.373 540 E HA 0.100 4.450 4.350 -0.000 0.000 0.263 540 E C 0.236 176.871 176.600 0.057 0.000 1.073 540 E CA -0.459 55.969 56.400 0.047 0.000 0.894 540 E CB 0.422 30.099 29.700 -0.038 0.000 1.008 540 E HN 0.385 nan 8.360 nan 0.000 0.420 541 N N 2.897 121.639 118.700 0.071 0.000 2.518 541 N HA 0.055 4.795 4.740 -0.000 0.000 0.283 541 N C -0.126 175.437 175.510 0.089 0.000 1.119 541 N CA -0.389 52.703 53.050 0.070 0.000 0.983 541 N CB 1.112 39.636 38.487 0.061 0.000 1.139 541 N HN 0.500 nan 8.380 nan 0.000 0.465 542 Q N 0.000 119.855 119.800 0.091 0.000 2.315 542 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 542 Q CA 0.000 55.875 55.803 0.120 0.000 1.022 542 Q CB 0.000 28.810 28.738 0.120 0.000 1.108 542 Q HN 0.000 nan 8.270 nan 0.000 0.481