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_C 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 0.000 177.572 177.584 -0.020 0.000 1.274 361 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 361 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 362 P HA 0.677 nan 4.420 nan 0.000 0.276 362 P C -0.798 176.478 177.300 -0.040 0.000 1.252 362 P CA -0.321 62.757 63.100 -0.037 0.000 0.802 362 P CB 1.190 32.868 31.700 -0.037 0.000 1.035 363 I N -0.158 120.375 120.570 -0.062 0.000 2.722 363 I HA 0.267 4.436 4.170 -0.002 0.000 0.292 363 I C -1.595 174.425 176.117 -0.162 0.000 1.267 363 I CA -0.292 60.953 61.300 -0.091 0.000 1.036 363 I CB 2.428 40.394 38.000 -0.056 0.000 1.281 363 I HN 0.290 nan 8.210 nan 0.000 0.423 364 T N 7.785 122.194 114.554 -0.242 0.000 2.824 364 T HA 0.613 4.962 4.350 -0.002 0.000 0.282 364 T C -0.391 174.015 174.700 -0.490 0.000 0.993 364 T CA -0.419 61.477 62.100 -0.340 0.000 0.967 364 T CB 1.564 70.184 68.868 -0.412 0.000 0.960 364 T HN 0.373 nan 8.240 nan 0.000 0.441 365 L N 4.425 125.340 121.223 -0.514 0.000 2.329 365 L HA 0.814 5.154 4.340 -0.002 0.000 0.279 365 L C -0.770 175.675 176.870 -0.707 0.000 1.014 365 L CA -0.911 53.459 54.840 -0.784 0.000 0.814 365 L CB 1.386 42.981 42.059 -0.773 0.000 1.257 365 L HN 0.708 nan 8.230 nan 0.000 0.424 366 W N 0.980 121.546 121.300 -1.223 0.000 2.959 366 W HA 0.352 5.011 4.660 -0.002 0.000 0.358 366 W C 0.300 176.408 176.519 -0.686 0.000 1.228 366 W CA -0.781 56.036 57.345 -0.881 0.000 1.183 366 W CB 0.373 29.548 29.460 -0.475 0.000 1.467 366 W HN 0.485 nan 8.180 nan 0.000 0.578 367 T N -0.489 113.927 114.554 -0.231 0.000 3.055 367 T HA 0.398 4.747 4.350 -0.002 0.000 0.265 367 T C 1.086 175.456 174.700 -0.549 0.000 1.111 367 T CA 1.169 63.178 62.100 -0.152 0.000 1.118 367 T CB -0.783 68.046 68.868 -0.065 0.000 0.909 367 T HN 1.995 nan 8.240 nan 0.000 0.501 368 G N 2.316 110.276 108.800 -1.402 0.000 2.814 368 G HA2 -0.013 3.946 3.960 -0.002 0.000 0.677 368 G HA3 -0.013 3.946 3.960 -0.002 0.000 0.677 368 G C -2.974 171.465 174.900 -0.770 0.000 1.429 368 G CA -0.658 43.454 45.100 -1.647 0.000 0.868 368 G HN 0.455 nan 8.290 nan 0.000 0.553 369 P HA 0.426 nan 4.420 nan 0.000 0.274 369 P C 0.911 178.124 177.300 -0.146 0.000 1.246 369 P CA 1.402 64.366 63.100 -0.227 0.000 0.795 369 P CB 0.427 32.008 31.700 -0.198 0.000 1.006 370 G N 0.631 109.366 108.800 -0.108 0.000 2.371 370 G HA2 -0.151 3.808 3.960 -0.002 0.000 0.299 370 G HA3 -0.151 3.808 3.960 -0.002 0.000 0.299 370 G C -1.837 173.034 174.900 -0.049 0.000 1.014 370 G CA -0.482 44.572 45.100 -0.076 0.000 1.097 370 G HN 0.563 nan 8.290 nan 0.000 0.512 371 P HA 0.284 nan 4.420 nan 0.000 0.267 371 P C 0.913 178.206 177.300 -0.012 0.000 1.200 371 P CA 0.489 63.584 63.100 -0.010 0.000 0.772 371 P CB 0.845 32.557 31.700 0.020 0.000 0.855 372 S N 2.012 117.708 115.700 -0.007 0.000 2.633 372 S HA 0.204 4.673 4.470 -0.002 0.000 0.257 372 S C 0.682 175.268 174.600 -0.024 0.000 1.265 372 S CA -0.710 57.484 58.200 -0.011 0.000 0.980 372 S CB -0.098 63.104 63.200 0.003 0.000 1.017 372 S HN 0.355 nan 8.310 nan 0.000 0.577 373 I N 2.779 123.316 120.570 -0.056 0.000 2.372 373 I HA 0.124 4.293 4.170 -0.002 0.000 0.298 373 I C 0.690 176.691 176.117 -0.193 0.000 1.137 373 I CA -0.330 60.902 61.300 -0.113 0.000 1.314 373 I CB -0.572 37.341 38.000 -0.144 0.000 1.444 373 I HN 0.696 nan 8.210 nan 0.000 0.541 374 N N 4.026 122.658 118.700 -0.113 0.000 2.171 374 N HA 0.088 4.827 4.740 -0.002 0.000 0.212 374 N C 0.265 175.810 175.510 0.059 0.000 1.184 374 N CA -0.205 52.840 53.050 -0.008 0.000 0.888 374 N CB 0.831 39.366 38.487 0.080 0.000 1.038 374 N HN 0.430 nan 8.380 nan 0.000 0.517 375 G N 0.329 109.096 108.800 -0.055 0.000 2.384 375 G HA2 0.557 4.516 3.960 -0.002 0.000 0.316 375 G HA3 0.557 4.516 3.960 -0.002 0.000 0.316 375 G C -1.383 173.435 174.900 -0.138 0.000 1.160 375 G CA -0.511 44.624 45.100 0.058 0.000 0.936 375 G HN 0.107 nan 8.290 nan 0.000 0.455 376 F N 1.743 121.668 119.950 -0.041 0.000 2.420 376 F HA 0.489 5.014 4.527 -0.002 0.000 0.342 376 F C 0.596 176.319 175.800 -0.128 0.000 1.113 376 F CA -0.665 57.285 58.000 -0.083 0.000 1.059 376 F CB 2.111 41.081 39.000 -0.051 0.000 1.128 376 F HN 0.149 nan 8.300 nan 0.000 0.475 377 I N 3.803 124.328 120.570 -0.074 0.000 2.354 377 I HA 0.197 4.366 4.170 -0.002 0.000 0.286 377 I C -0.522 175.573 176.117 -0.036 0.000 1.007 377 I CA -0.798 60.413 61.300 -0.148 0.000 1.167 377 I CB 0.854 38.575 38.000 -0.466 0.000 1.320 377 I HN 0.625 nan 8.210 nan 0.000 0.458 378 N N 4.578 123.284 118.700 0.010 0.000 2.686 378 N HA -0.254 4.485 4.740 -0.002 0.000 0.261 378 N C 0.104 175.642 175.510 0.048 0.000 1.001 378 N CA 1.148 54.211 53.050 0.022 0.000 0.764 378 N CB -0.891 37.600 38.487 0.007 0.000 0.898 378 N HN 0.756 nan 8.380 nan 0.000 0.544 379 D N -2.902 117.560 120.400 0.102 0.000 3.090 379 D HA -0.162 4.477 4.640 -0.002 0.000 0.215 379 D C -1.104 175.339 176.300 0.238 0.000 1.140 379 D CA 1.770 55.861 54.000 0.152 0.000 0.937 379 D CB -1.035 39.795 40.800 0.049 0.000 1.108 379 D HN 0.502 nan 8.370 nan 0.000 0.420 380 T N 1.522 116.185 114.554 0.181 0.000 2.809 380 T HA 0.510 4.859 4.350 -0.002 0.000 0.284 380 T C -2.638 171.969 174.700 -0.154 0.000 0.992 380 T CA -1.240 60.889 62.100 0.048 0.000 0.957 380 T CB 2.544 71.408 68.868 -0.008 0.000 0.942 380 T HN -0.087 nan 8.240 nan 0.000 0.439 381 P HA 0.185 nan 4.420 nan 0.000 0.276 381 P C 0.588 177.667 177.300 -0.367 0.000 1.264 381 P CA -0.227 62.442 63.100 -0.718 0.000 0.769 381 P CB 0.836 32.103 31.700 -0.722 0.000 0.840 382 V N 1.452 121.154 119.914 -0.353 0.000 3.426 382 V HA 0.398 4.517 4.120 -0.002 0.000 0.271 382 V C 0.455 176.440 176.094 -0.181 0.000 1.530 382 V CA 0.162 62.313 62.300 -0.247 0.000 1.021 382 V CB -0.197 31.401 31.823 -0.375 0.000 0.824 382 V HN 0.183 nan 8.190 nan 0.000 0.432 383 I N 1.367 121.839 120.570 -0.162 0.000 2.533 383 I HA 0.542 4.711 4.170 -0.002 0.000 0.290 383 I C -0.303 175.835 176.117 0.036 0.000 1.056 383 I CA -0.724 60.584 61.300 0.013 0.000 1.057 383 I CB 2.399 40.458 38.000 0.098 0.000 1.240 383 I HN -0.003 nan 8.210 nan 0.000 0.423 384 R N 4.337 124.881 120.500 0.073 0.000 2.216 384 R HA 0.480 4.819 4.340 -0.002 0.000 0.332 384 R C -1.288 175.054 176.300 0.070 0.000 1.056 384 R CA -0.434 55.693 56.100 0.047 0.000 0.901 384 R CB 0.743 31.056 30.300 0.022 0.000 1.039 384 R HN 0.561 nan 8.270 nan 0.000 0.456 385 C N 4.398 123.720 119.300 0.037 0.000 2.281 385 C HA 0.303 4.762 4.460 -0.002 0.000 0.323 385 C C -0.301 174.609 174.990 -0.133 0.000 1.270 385 C CA -1.072 57.883 59.018 -0.106 0.000 1.559 385 C CB -0.543 27.230 27.740 0.055 0.000 2.239 385 C HN 0.714 nan 8.230 nan 0.000 0.488 386 F N 5.641 125.374 119.950 -0.361 0.000 2.404 386 F HA 0.692 5.218 4.527 -0.002 0.000 0.358 386 F C -0.449 175.213 175.800 -0.231 0.000 1.120 386 F CA -0.700 57.158 58.000 -0.236 0.000 1.144 386 F CB 0.215 39.094 39.000 -0.202 0.000 1.133 386 F HN 0.377 nan 8.300 nan 0.000 0.495 387 I N 6.969 127.111 120.570 -0.713 0.000 2.466 387 I HA 0.246 4.415 4.170 -0.002 0.000 0.289 387 I C -0.938 175.015 176.117 -0.275 0.000 1.026 387 I CA -0.750 60.370 61.300 -0.301 0.000 1.078 387 I CB 1.048 39.125 38.000 0.129 0.000 1.249 387 I HN 0.645 nan 8.210 nan 0.000 0.429 388 C N 8.013 127.238 119.300 -0.125 0.000 2.431 388 C HA 0.664 5.123 4.460 -0.002 0.000 0.321 388 C C -0.585 174.461 174.990 0.094 0.000 1.202 388 C CA -0.437 58.578 59.018 -0.006 0.000 1.398 388 C CB 0.484 28.250 27.740 0.043 0.000 2.047 388 C HN 0.675 nan 8.230 nan 0.000 0.465 389 L N 6.086 127.348 121.223 0.065 0.000 2.318 389 L HA 0.431 4.770 4.340 -0.002 0.000 0.277 389 L C 0.084 176.902 176.870 -0.088 0.000 1.008 389 L CA 0.096 54.960 54.840 0.040 0.000 0.846 389 L CB 1.589 43.722 42.059 0.123 0.000 1.220 389 L HN 0.608 nan 8.230 nan 0.000 0.423 390 T N 2.261 116.758 114.554 -0.095 0.000 2.772 390 T HA 0.348 4.697 4.350 -0.002 0.000 0.288 390 T C -0.153 174.475 174.700 -0.119 0.000 0.994 390 T CA -0.503 61.525 62.100 -0.120 0.000 0.951 390 T CB 1.218 70.026 68.868 -0.101 0.000 0.933 390 T HN 0.333 nan 8.240 nan 0.000 0.447 391 R N 3.450 123.881 120.500 -0.115 0.000 2.221 391 R HA 0.351 4.691 4.340 -0.002 0.000 0.327 391 R C -0.224 176.035 176.300 -0.068 0.000 1.033 391 R CA -0.111 55.932 56.100 -0.094 0.000 0.887 391 R CB 0.113 30.367 30.300 -0.076 0.000 1.057 391 R HN 0.534 nan 8.270 nan 0.000 0.455 392 D N 1.185 121.551 120.400 -0.057 0.000 2.463 392 D HA 0.048 4.687 4.640 -0.002 0.000 0.247 392 D C 0.988 177.271 176.300 -0.028 0.000 1.240 392 D CA 0.574 54.550 54.000 -0.039 0.000 1.151 392 D CB 0.359 41.139 40.800 -0.033 0.000 1.180 392 D HN 0.564 nan 8.370 nan 0.000 0.532 393 S N -0.066 115.622 115.700 -0.021 0.000 2.368 393 S HA -0.172 4.297 4.470 -0.002 0.000 0.224 393 S C 1.408 176.004 174.600 -0.006 0.000 1.029 393 S CA 1.757 59.950 58.200 -0.013 0.000 0.988 393 S CB -0.032 63.162 63.200 -0.010 0.000 0.838 393 S HN 0.392 nan 8.310 nan 0.000 0.462 394 N N -0.594 118.102 118.700 -0.008 0.000 2.297 394 N HA 0.297 5.036 4.740 -0.002 0.000 0.247 394 N C -0.323 175.188 175.510 0.002 0.000 1.138 394 N CA -0.077 52.976 53.050 0.004 0.000 0.813 394 N CB 0.243 38.735 38.487 0.009 0.000 1.496 394 N HN 0.311 nan 8.380 nan 0.000 0.480 395 L N 1.483 122.694 121.223 -0.019 0.000 2.343 395 L HA 0.567 4.906 4.340 -0.002 0.000 0.275 395 L C -0.475 176.320 176.870 -0.125 0.000 1.056 395 L CA -1.191 53.620 54.840 -0.047 0.000 0.804 395 L CB 2.077 44.116 42.059 -0.033 0.000 1.203 395 L HN -0.202 nan 8.230 nan 0.000 0.440 396 V N 0.806 120.555 119.914 -0.275 0.000 2.427 396 V HA 0.308 4.427 4.120 -0.002 0.000 0.286 396 V C 0.133 175.982 176.094 -0.409 0.000 1.034 396 V CA -0.453 61.596 62.300 -0.417 0.000 0.893 396 V CB 1.504 32.870 31.823 -0.762 0.000 0.982 396 V HN 0.759 nan 8.190 nan 0.000 0.452 397 T N 4.471 118.894 114.554 -0.217 0.000 2.749 397 T HA 0.459 4.808 4.350 -0.002 0.000 0.287 397 T C -0.159 174.520 174.700 -0.034 0.000 0.970 397 T CA -0.323 61.715 62.100 -0.103 0.000 0.980 397 T CB 1.348 70.189 68.868 -0.044 0.000 0.924 397 T HN 0.362 nan 8.240 nan 0.000 0.456 398 V N 5.077 125.038 119.914 0.078 0.000 2.406 398 V HA 0.383 4.502 4.120 -0.002 0.000 0.272 398 V C 0.395 176.644 176.094 0.258 0.000 1.043 398 V CA -0.786 61.666 62.300 0.252 0.000 0.915 398 V CB 0.940 33.047 31.823 0.473 0.000 0.988 398 V HN 0.820 nan 8.190 nan 0.000 0.466 399 N N 3.452 122.285 118.700 0.222 0.000 2.399 399 N HA 0.744 5.483 4.740 -0.002 0.000 0.284 399 N C -1.042 174.595 175.510 0.211 0.000 1.025 399 N CA -0.107 53.063 53.050 0.200 0.000 0.885 399 N CB 2.267 40.858 38.487 0.173 0.000 1.339 399 N HN 0.810 nan 8.380 nan 0.000 0.487 400 A N 1.767 124.704 122.820 0.196 0.000 2.594 400 A HA 0.724 5.043 4.320 -0.002 0.000 0.295 400 A C -1.186 176.381 177.584 -0.029 0.000 1.071 400 A CA -0.554 51.495 52.037 0.021 0.000 0.685 400 A CB 1.301 20.242 19.000 -0.098 0.000 1.285 400 A HN 0.672 nan 8.150 nan 0.000 0.405 401 S N -0.295 115.222 115.700 -0.304 0.000 2.579 401 S HA 0.918 5.387 4.470 -0.002 0.000 0.272 401 S C -1.189 173.040 174.600 -0.619 0.000 1.141 401 S CA -0.663 57.396 58.200 -0.236 0.000 0.843 401 S CB 1.152 64.319 63.200 -0.054 0.000 1.122 401 S HN 0.837 nan 8.310 nan 0.000 0.468 402 F N -0.236 119.695 119.950 -0.032 0.000 2.591 402 F HA 0.718 5.245 4.527 -0.001 0.000 0.309 402 F C -0.830 174.874 175.800 -0.160 0.000 1.098 402 F CA -0.929 57.030 58.000 -0.067 0.000 0.937 402 F CB 2.489 41.442 39.000 -0.078 0.000 1.250 402 F HN 0.501 nan 8.300 nan 0.000 0.447 403 V N 1.776 121.763 119.914 0.122 0.000 2.524 403 V HA 0.640 4.759 4.120 -0.002 0.000 0.297 403 V C 0.107 176.338 176.094 0.227 0.000 1.035 403 V CA -0.909 61.446 62.300 0.092 0.000 0.867 403 V CB 1.668 33.517 31.823 0.042 0.000 1.004 403 V HN 0.952 nan 8.190 nan 0.000 0.426 404 G N 3.402 112.444 108.800 0.403 0.000 2.467 404 G HA2 0.586 4.545 3.960 -0.002 0.000 0.257 404 G HA3 0.586 4.545 3.960 -0.002 0.000 0.257 404 G C -0.537 174.477 174.900 0.190 0.000 1.227 404 G CA -0.092 45.240 45.100 0.387 0.000 0.835 404 G HN 0.574 nan 8.290 nan 0.000 0.556 405 E N -0.158 120.114 120.200 0.120 0.000 2.378 405 E HA 0.590 4.939 4.350 -0.002 0.000 0.265 405 E C 0.892 177.527 176.600 0.058 0.000 0.932 405 E CA 0.126 56.564 56.400 0.064 0.000 0.795 405 E CB 1.705 31.416 29.700 0.018 0.000 1.296 405 E HN 0.930 nan 8.360 nan 0.000 0.438 406 G N 1.155 109.971 108.800 0.027 0.000 2.660 406 G HA2 -0.408 3.551 3.960 -0.002 0.000 0.321 406 G HA3 -0.408 3.551 3.960 -0.002 0.000 0.321 406 G C 0.945 175.847 174.900 0.002 0.000 1.246 406 G CA 0.719 45.826 45.100 0.011 0.000 1.000 406 G HN 0.692 nan 8.290 nan 0.000 0.550 407 G N -1.338 107.460 108.800 -0.004 0.000 2.598 407 G HA2 0.183 4.142 3.960 -0.002 0.000 0.215 407 G HA3 0.183 4.142 3.960 -0.002 0.000 0.215 407 G C 1.228 175.971 174.900 -0.262 0.000 1.131 407 G CA 1.465 46.498 45.100 -0.111 0.000 0.785 407 G HN 0.624 nan 8.290 nan 0.000 0.539 408 Y N -0.783 119.431 120.300 -0.144 0.000 2.524 408 Y HA 0.308 4.856 4.550 -0.002 0.000 0.266 408 Y C 2.392 178.267 175.900 -0.041 0.000 1.180 408 Y CA -0.528 57.465 58.100 -0.178 0.000 1.244 408 Y CB 0.337 38.622 38.460 -0.292 0.000 1.125 408 Y HN 0.061 nan 8.280 nan 0.000 0.524 409 R N 0.449 121.002 120.500 0.087 0.000 2.081 409 R HA -0.097 4.242 4.340 -0.002 0.000 0.235 409 R C 0.027 176.400 176.300 0.122 0.000 1.131 409 R CA 1.193 57.359 56.100 0.109 0.000 0.960 409 R CB 0.111 30.444 30.300 0.056 0.000 0.856 409 R HN 0.076 nan 8.270 nan 0.000 0.436 410 I N 2.177 122.777 120.570 0.050 0.000 2.433 410 I HA 0.209 4.379 4.170 -0.002 0.000 0.292 410 I C -0.308 175.800 176.117 -0.015 0.000 1.001 410 I CA -0.914 60.415 61.300 0.049 0.000 1.119 410 I CB 1.846 39.854 38.000 0.013 0.000 1.289 410 I HN -0.090 nan 8.210 nan 0.000 0.438 411 V N 2.783 122.731 119.914 0.055 0.000 2.581 411 V HA 0.700 4.819 4.120 -0.002 0.000 0.303 411 V C 0.148 176.264 176.094 0.036 0.000 1.041 411 V CA -0.600 61.688 62.300 -0.020 0.000 0.907 411 V CB 1.543 33.420 31.823 0.089 0.000 0.994 411 V HN 0.821 nan 8.190 nan 0.000 0.442 412 S N 3.599 119.268 115.700 -0.051 0.000 2.646 412 S HA 0.581 5.050 4.470 -0.002 0.000 0.276 412 S C -1.590 173.047 174.600 0.063 0.000 1.222 412 S CA -1.301 56.896 58.200 -0.006 0.000 1.014 412 S CB 1.491 64.653 63.200 -0.063 0.000 0.991 412 S HN 0.696 nan 8.310 nan 0.000 0.533 413 P HA -0.033 nan 4.420 nan 0.000 0.223 413 P C 1.114 178.476 177.300 0.104 0.000 1.144 413 P CA 1.216 64.392 63.100 0.128 0.000 0.783 413 P CB -0.261 31.491 31.700 0.087 0.000 0.771 414 T N -5.387 109.187 114.554 0.032 0.000 3.107 414 T HA 0.059 4.408 4.350 -0.002 0.000 0.249 414 T C 0.858 175.531 174.700 -0.044 0.000 1.096 414 T CA -0.266 61.838 62.100 0.006 0.000 1.012 414 T CB -0.649 68.209 68.868 -0.017 0.000 0.977 414 T HN -0.051 nan 8.240 nan 0.000 0.527 415 Q N 2.622 122.345 119.800 -0.129 0.000 2.283 415 Q HA 0.154 4.493 4.340 -0.002 0.000 0.301 415 Q C -0.426 175.446 176.000 -0.213 0.000 1.063 415 Q CA 0.185 55.783 55.803 -0.342 0.000 0.952 415 Q CB 0.157 28.387 28.738 -0.848 0.000 1.166 415 Q HN 0.350 nan 8.270 nan 0.000 0.381 416 S N 4.465 120.094 115.700 -0.118 0.000 2.549 416 S HA 0.048 4.517 4.470 -0.002 0.000 0.283 416 S C -0.381 174.305 174.600 0.144 0.000 1.320 416 S CA -0.709 57.511 58.200 0.033 0.000 1.058 416 S CB 0.450 63.681 63.200 0.051 0.000 0.882 416 S HN 0.713 nan 8.310 nan 0.000 0.498 417 Q N 2.334 122.277 119.800 0.239 0.000 2.428 417 Q HA 0.258 4.597 4.340 -0.002 0.000 0.276 417 Q C -0.561 175.628 176.000 0.314 0.000 1.059 417 Q CA 0.188 56.174 55.803 0.306 0.000 0.923 417 Q CB -0.085 28.775 28.738 0.204 0.000 1.283 417 Q HN 0.606 nan 8.270 nan 0.000 0.447 418 F N -2.286 117.809 119.950 0.241 0.000 2.641 418 F HA 0.626 5.152 4.527 -0.002 0.000 0.308 418 F C -1.373 174.550 175.800 0.206 0.000 1.105 418 F CA -1.081 57.018 58.000 0.166 0.000 0.964 418 F CB 1.296 40.357 39.000 0.102 0.000 1.294 418 F HN 0.392 nan 8.300 nan 0.000 0.442 419 S N 2.299 118.179 115.700 0.300 0.000 2.525 419 S HA 0.736 5.205 4.470 -0.002 0.000 0.290 419 S C -0.761 174.034 174.600 0.324 0.000 1.152 419 S CA -0.751 57.567 58.200 0.197 0.000 1.072 419 S CB 1.358 64.612 63.200 0.090 0.000 1.027 419 S HN 0.609 nan 8.310 nan 0.000 0.500 420 L N 3.738 125.151 121.223 0.317 0.000 2.318 420 L HA 0.534 4.873 4.340 -0.002 0.000 0.277 420 L C -0.887 176.130 176.870 0.244 0.000 1.008 420 L CA -0.282 54.754 54.840 0.326 0.000 0.846 420 L CB 0.661 42.990 42.059 0.449 0.000 1.220 420 L HN 0.489 nan 8.230 nan 0.000 0.423 421 I N 3.696 124.345 120.570 0.131 0.000 2.359 421 I HA 0.384 4.553 4.170 -0.002 0.000 0.294 421 I C -0.080 176.030 176.117 -0.012 0.000 0.987 421 I CA -0.370 60.953 61.300 0.040 0.000 1.225 421 I CB 1.695 39.692 38.000 -0.005 0.000 1.366 421 I HN 0.515 nan 8.210 nan 0.000 0.466 422 M N 5.863 125.429 119.600 -0.058 0.000 2.129 422 M HA 0.381 4.860 4.480 -0.002 0.000 0.348 422 M C -0.601 175.484 176.300 -0.358 0.000 1.116 422 M CA -0.333 54.802 55.300 -0.274 0.000 1.022 422 M CB 1.185 33.630 32.600 -0.258 0.000 1.599 422 M HN 0.472 nan 8.290 nan 0.000 0.449 423 E N 3.102 123.013 120.200 -0.481 0.000 2.151 423 E HA 0.535 4.884 4.350 -0.002 0.000 0.275 423 E C -1.507 174.810 176.600 -0.473 0.000 0.936 423 E CA -0.306 55.908 56.400 -0.311 0.000 0.777 423 E CB 1.622 31.216 29.700 -0.175 0.000 1.108 423 E HN 0.405 nan 8.360 nan 0.000 0.401 424 F N 1.683 121.674 119.950 0.069 0.000 2.546 424 F HA 0.196 4.723 4.527 -0.001 0.000 0.320 424 F C 0.645 176.544 175.800 0.165 0.000 1.076 424 F CA -1.161 56.927 58.000 0.147 0.000 0.928 424 F CB 1.207 40.339 39.000 0.220 0.000 1.189 424 F HN 0.397 nan 8.300 nan 0.000 0.465 425 D N 0.587 121.198 120.400 0.350 0.000 2.447 425 D HA 0.023 4.662 4.640 -0.002 0.000 0.265 425 D C 1.036 177.454 176.300 0.196 0.000 1.250 425 D CA -0.426 53.695 54.000 0.201 0.000 1.046 425 D CB 0.309 41.219 40.800 0.184 0.000 1.095 425 D HN 0.593 nan 8.370 nan 0.000 0.555 426 Q N -0.504 119.228 119.800 -0.114 0.000 2.437 426 Q HA -0.115 4.224 4.340 -0.002 0.000 0.210 426 Q C 0.723 176.613 176.000 -0.182 0.000 0.972 426 Q CA 1.110 56.775 55.803 -0.230 0.000 0.903 426 Q CB -0.528 27.913 28.738 -0.496 0.000 0.967 426 Q HN 0.529 nan 8.270 nan 0.000 0.486 427 F N 0.368 120.477 119.950 0.265 0.000 2.664 427 F HA 0.448 4.974 4.527 -0.002 0.000 0.303 427 F C 1.466 177.426 175.800 0.267 0.000 1.092 427 F CA 0.005 58.141 58.000 0.226 0.000 1.305 427 F CB 0.378 39.472 39.000 0.158 0.000 1.054 427 F HN 0.211 nan 8.300 nan 0.000 0.565 428 G N 0.661 109.712 108.800 0.420 0.000 2.147 428 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.244 428 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.244 428 G C 0.091 175.356 174.900 0.609 0.000 1.005 428 G CA -0.341 44.973 45.100 0.358 0.000 0.713 428 G HN 0.411 nan 8.290 nan 0.000 0.515 429 Q N -0.542 119.634 119.800 0.626 0.000 2.274 429 Q HA 0.573 4.912 4.340 -0.002 0.000 0.256 429 Q C 0.290 176.620 176.000 0.550 0.000 0.927 429 Q CA -0.961 55.223 55.803 0.636 0.000 0.939 429 Q CB 1.916 30.921 28.738 0.446 0.000 1.201 429 Q HN 0.293 nan 8.270 nan 0.000 0.426 430 L N 3.313 124.837 121.223 0.501 0.000 2.513 430 L HA 0.050 4.389 4.340 -0.002 0.000 0.272 430 L C -0.450 176.403 176.870 -0.029 0.000 1.187 430 L CA 1.148 55.961 54.840 -0.045 0.000 0.895 430 L CB 0.226 42.112 42.059 -0.288 0.000 1.147 430 L HN 0.647 nan 8.230 nan 0.000 0.483 431 M N 2.822 122.332 119.600 -0.151 0.000 2.267 431 M HA 0.206 4.685 4.480 -0.002 0.000 0.303 431 M C 1.432 177.666 176.300 -0.110 0.000 1.164 431 M CA 0.010 55.264 55.300 -0.076 0.000 1.060 431 M CB 1.407 33.965 32.600 -0.069 0.000 1.455 431 M HN 0.743 nan 8.290 nan 0.000 0.483 432 S N -1.796 113.860 115.700 -0.073 0.000 2.562 432 S HA -0.056 4.413 4.470 -0.002 0.000 0.221 432 S C 1.289 175.810 174.600 -0.132 0.000 0.975 432 S CA 0.878 59.023 58.200 -0.093 0.000 0.918 432 S CB -0.826 62.336 63.200 -0.063 0.000 0.772 432 S HN 0.874 nan 8.310 nan 0.000 0.531 433 T N -1.522 112.959 114.554 -0.121 0.000 3.065 433 T HA 0.387 4.736 4.350 -0.002 0.000 0.252 433 T C 1.106 175.731 174.700 -0.125 0.000 1.099 433 T CA 0.164 62.194 62.100 -0.117 0.000 1.063 433 T CB -0.188 68.630 68.868 -0.083 0.000 0.948 433 T HN 0.416 nan 8.240 nan 0.000 0.506 434 G N 1.261 109.974 108.800 -0.145 0.000 2.588 434 G HA2 0.306 4.265 3.960 -0.002 0.000 0.278 434 G HA3 0.306 4.265 3.960 -0.002 0.000 0.278 434 G C 0.376 175.220 174.900 -0.093 0.000 1.307 434 G CA -0.681 44.348 45.100 -0.119 0.000 1.016 434 G HN 0.337 nan 8.290 nan 0.000 0.503 435 N N -1.396 117.297 118.700 -0.012 0.000 2.416 435 N HA 0.086 4.825 4.740 -0.002 0.000 0.177 435 N C 0.207 175.819 175.510 0.170 0.000 1.036 435 N CA 0.476 53.579 53.050 0.088 0.000 0.901 435 N CB 0.225 38.795 38.487 0.139 0.000 0.976 435 N HN 0.284 nan 8.380 nan 0.000 0.444 436 I N 1.257 121.872 120.570 0.075 0.000 2.418 436 I HA 0.295 4.464 4.170 -0.002 0.000 0.287 436 I C -0.927 175.124 176.117 -0.110 0.000 1.008 436 I CA -0.892 60.443 61.300 0.057 0.000 1.104 436 I CB 1.397 39.431 38.000 0.056 0.000 1.264 436 I HN 0.139 nan 8.210 nan 0.000 0.438 437 N N 2.043 120.690 118.700 -0.089 0.000 2.972 437 N HA 0.235 4.974 4.740 -0.002 0.000 0.262 437 N C 0.232 175.692 175.510 -0.084 0.000 1.478 437 N CA -0.696 52.258 53.050 -0.160 0.000 0.841 437 N CB 0.907 39.288 38.487 -0.176 0.000 1.512 437 N HN 0.308 nan 8.380 nan 0.000 0.548 438 S N -2.297 113.364 115.700 -0.065 0.000 2.603 438 S HA -0.109 4.360 4.470 -0.002 0.000 0.229 438 S C 1.299 175.935 174.600 0.060 0.000 0.972 438 S CA 0.950 59.173 58.200 0.038 0.000 0.935 438 S CB -1.427 61.809 63.200 0.061 0.000 0.769 438 S HN 0.813 nan 8.310 nan 0.000 0.536 439 T N -0.307 114.260 114.554 0.021 0.000 3.035 439 T HA 0.038 4.387 4.350 -0.002 0.000 0.268 439 T C 0.957 175.717 174.700 0.099 0.000 1.109 439 T CA 0.896 63.023 62.100 0.044 0.000 1.119 439 T CB -0.817 68.050 68.868 -0.001 0.000 0.900 439 T HN 0.632 nan 8.240 nan 0.000 0.503 440 T N 0.405 115.035 114.554 0.126 0.000 2.940 440 T HA 0.563 4.912 4.350 -0.002 0.000 0.288 440 T C 0.038 174.836 174.700 0.164 0.000 1.045 440 T CA -0.484 61.701 62.100 0.141 0.000 1.018 440 T CB 1.344 70.308 68.868 0.160 0.000 1.151 440 T HN 0.319 nan 8.240 nan 0.000 0.529 441 T N 0.005 114.644 114.554 0.142 0.000 2.916 441 T HA 0.332 4.681 4.350 -0.002 0.000 0.303 441 T C -0.715 174.149 174.700 0.274 0.000 1.025 441 T CA -0.751 61.443 62.100 0.155 0.000 1.142 441 T CB 0.014 68.919 68.868 0.062 0.000 0.947 441 T HN 0.770 nan 8.240 nan 0.000 0.544 442 W N 2.328 123.659 121.300 0.052 0.000 3.800 442 W HA 0.465 5.124 4.660 -0.001 0.000 0.299 442 W C -0.675 175.912 176.519 0.113 0.000 1.231 442 W CA -0.380 57.004 57.345 0.064 0.000 1.232 442 W CB 1.445 30.960 29.460 0.091 0.000 1.291 442 W HN 1.282 nan 8.180 nan 0.000 0.514 443 G N 2.562 110.975 108.800 -0.646 0.000 2.325 443 G HA2 0.158 4.117 3.960 -0.002 0.000 0.295 443 G HA3 0.158 4.117 3.960 -0.002 0.000 0.295 443 G C -1.712 172.817 174.900 -0.618 0.000 1.274 443 G CA -0.967 43.837 45.100 -0.494 0.000 0.857 443 G HN 0.451 nan 8.290 nan 0.000 0.499 444 E N 0.185 120.175 120.200 -0.350 0.000 2.354 444 E HA 0.399 4.748 4.350 -0.002 0.000 0.269 444 E C -0.088 176.431 176.600 -0.134 0.000 1.036 444 E CA -0.447 55.766 56.400 -0.311 0.000 0.876 444 E CB 0.745 30.460 29.700 0.025 0.000 1.009 444 E HN 0.444 nan 8.360 nan 0.000 0.416 445 K N 5.698 125.873 120.400 -0.376 0.000 2.267 445 K HA 0.285 4.604 4.320 -0.002 0.000 0.282 445 K C -2.412 174.048 176.600 -0.232 0.000 1.078 445 K CA -2.056 53.962 56.287 -0.449 0.000 0.903 445 K CB 0.818 32.561 32.500 -1.262 0.000 1.111 445 K HN 0.288 nan 8.250 nan 0.000 0.475 446 P HA -0.025 nan 4.420 nan 0.000 0.271 446 P C -1.104 176.198 177.300 0.003 0.000 1.216 446 P CA -0.376 62.728 63.100 0.007 0.000 0.776 446 P CB 0.368 32.101 31.700 0.054 0.000 0.881 447 W N 3.152 124.390 121.300 -0.103 0.000 2.295 447 W HA 0.323 4.982 4.660 -0.002 0.000 0.335 447 W C 1.249 177.732 176.519 -0.061 0.000 1.351 447 W CA 2.213 59.500 57.345 -0.097 0.000 1.273 447 W CB -0.048 29.366 29.460 -0.077 0.000 1.214 447 W HN 0.803 nan 8.180 nan 0.000 0.563 448 G N 3.216 111.665 108.800 -0.584 0.000 2.194 448 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.236 448 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.236 448 G C -0.408 174.363 174.900 -0.214 0.000 0.987 448 G CA 0.274 45.102 45.100 -0.453 0.000 0.635 448 G HN 1.104 nan 8.290 nan 0.000 0.520 449 N N -1.509 117.105 118.700 -0.143 0.000 2.853 449 N HA 0.544 5.283 4.740 -0.002 0.000 0.258 449 N C -0.289 175.233 175.510 0.020 0.000 1.444 449 N CA -0.883 52.138 53.050 -0.048 0.000 0.837 449 N CB 0.296 38.788 38.487 0.008 0.000 1.489 449 N HN -0.144 nan 8.380 nan 0.000 0.529 450 N N -0.761 118.012 118.700 0.123 0.000 2.320 450 N HA 0.105 4.844 4.740 -0.002 0.000 0.237 450 N C -0.451 175.288 175.510 0.382 0.000 1.129 450 N CA 0.037 53.292 53.050 0.343 0.000 0.854 450 N CB 0.003 38.639 38.487 0.249 0.000 1.083 450 N HN 0.815 nan 8.380 nan 0.000 0.504 451 T N -2.311 112.405 114.554 0.270 0.000 2.816 451 T HA 0.445 4.794 4.350 -0.002 0.000 0.282 451 T C 0.355 175.261 174.700 0.344 0.000 0.993 451 T CA -0.477 61.751 62.100 0.213 0.000 0.994 451 T CB 1.492 70.440 68.868 0.133 0.000 1.025 451 T HN -0.207 nan 8.240 nan 0.000 0.529 452 V N 2.464 122.500 119.914 0.203 0.000 2.350 452 V HA 0.362 4.481 4.120 -0.002 0.000 0.285 452 V C -0.146 176.039 176.094 0.152 0.000 1.014 452 V CA -0.785 61.631 62.300 0.193 0.000 0.831 452 V CB 1.223 33.060 31.823 0.024 0.000 1.000 452 V HN 0.899 nan 8.190 nan 0.000 0.433 453 Q N 8.195 128.098 119.800 0.171 0.000 2.421 453 Q HA 0.323 4.662 4.340 -0.002 0.000 0.242 453 Q C -1.973 174.205 176.000 0.296 0.000 1.024 453 Q CA -1.966 53.953 55.803 0.194 0.000 0.891 453 Q CB 2.006 30.857 28.738 0.188 0.000 1.222 453 Q HN 0.468 nan 8.270 nan 0.000 0.483 454 P HA 0.061 nan 4.420 nan 0.000 0.255 454 P C -0.342 177.158 177.300 0.334 0.000 1.248 454 P CA 0.126 63.435 63.100 0.349 0.000 0.807 454 P CB 0.401 32.235 31.700 0.224 0.000 1.150 455 R N 1.749 122.356 120.500 0.178 0.000 2.248 455 R HA 0.317 4.656 4.340 -0.002 0.000 0.337 455 R C -2.255 173.774 176.300 -0.453 0.000 1.085 455 R CA -1.876 54.194 56.100 -0.049 0.000 0.934 455 R CB -0.323 29.958 30.300 -0.032 0.000 1.034 455 R HN 0.148 nan 8.270 nan 0.000 0.465 456 P HA -0.051 nan 4.420 nan 0.000 0.267 456 P C -0.412 176.170 177.300 -1.197 0.000 1.200 456 P CA 0.144 62.170 63.100 -1.790 0.000 0.772 456 P CB 0.996 32.180 31.700 -0.861 0.000 0.855 457 S N 0.457 115.212 115.700 -1.575 0.000 2.664 457 S HA 0.298 4.767 4.470 -0.002 0.000 0.304 457 S C 1.258 175.615 174.600 -0.405 0.000 1.099 457 S CA -0.388 57.392 58.200 -0.699 0.000 1.003 457 S CB 0.337 63.259 63.200 -0.464 0.000 1.092 457 S HN 0.648 nan 8.310 nan 0.000 0.525 458 H N 0.773 119.767 119.070 -0.127 0.000 2.422 458 H HA -0.070 4.485 4.556 -0.002 0.000 0.298 458 H C 1.818 177.205 175.328 0.098 0.000 1.098 458 H CA 2.230 58.279 56.048 0.002 0.000 1.315 458 H CB -1.131 28.636 29.762 0.007 0.000 1.382 458 H HN 0.609 nan 8.280 nan 0.000 0.523 459 T N -3.271 111.059 114.554 -0.374 0.000 3.007 459 T HA -0.172 4.177 4.350 -0.002 0.000 0.270 459 T C 1.303 176.135 174.700 0.221 0.000 1.107 459 T CA 0.784 62.843 62.100 -0.068 0.000 1.118 459 T CB -0.479 68.316 68.868 -0.122 0.000 0.889 459 T HN 0.443 nan 8.240 nan 0.000 0.506 460 W N 2.128 123.403 121.300 -0.043 0.000 2.392 460 W HA 0.230 4.889 4.660 -0.002 0.000 0.279 460 W C 2.389 178.906 176.519 -0.003 0.000 1.225 460 W CA -0.260 57.087 57.345 0.003 0.000 1.233 460 W CB -0.650 28.854 29.460 0.073 0.000 1.122 460 W HN 0.306 nan 8.180 nan 0.000 0.561 461 K N 0.552 121.102 120.400 0.251 0.000 2.211 461 K HA -0.179 4.140 4.320 -0.002 0.000 0.204 461 K C 1.791 178.393 176.600 0.003 0.000 1.047 461 K CA 1.152 57.503 56.287 0.107 0.000 0.935 461 K CB -0.432 32.171 32.500 0.172 0.000 0.728 461 K HN 0.162 nan 8.250 nan 0.000 0.452 462 L N 0.061 121.314 121.223 0.049 0.000 2.353 462 L HA -0.191 4.148 4.340 -0.002 0.000 0.220 462 L C 2.061 178.919 176.870 -0.021 0.000 1.133 462 L CA 0.482 55.334 54.840 0.019 0.000 0.798 462 L CB -0.230 41.849 42.059 0.033 0.000 0.922 462 L HN 0.308 nan 8.230 nan 0.000 0.445 463 C N -0.699 118.568 119.300 -0.054 0.000 2.618 463 C HA 0.156 4.615 4.460 -0.002 0.000 0.264 463 C C 1.355 176.300 174.990 -0.074 0.000 1.334 463 C CA -0.550 58.423 59.018 -0.075 0.000 1.731 463 C CB -0.689 26.986 27.740 -0.109 0.000 1.852 463 C HN 0.285 nan 8.230 nan 0.000 0.566 464 M N 2.541 122.006 119.600 -0.226 0.000 2.255 464 M HA 0.264 4.743 4.480 -0.002 0.000 0.336 464 M C -2.387 173.802 176.300 -0.186 0.000 1.135 464 M CA -2.640 52.362 55.300 -0.496 0.000 1.145 464 M CB -0.207 31.641 32.600 -1.253 0.000 1.473 464 M HN -0.134 nan 8.290 nan 0.000 0.462 465 P HA 0.004 nan 4.420 nan 0.000 0.276 465 P C -0.311 177.133 177.300 0.240 0.000 1.264 465 P CA -0.190 62.823 63.100 -0.145 0.000 0.769 465 P CB -0.049 31.228 31.700 -0.705 0.000 0.840 466 N N 4.125 123.037 118.700 0.353 0.000 2.236 466 N HA -0.137 4.602 4.740 -0.002 0.000 0.274 466 N C 1.542 177.199 175.510 0.245 0.000 1.339 466 N CA 0.316 53.512 53.050 0.242 0.000 0.845 466 N CB 0.572 39.132 38.487 0.121 0.000 1.091 466 N HN 0.422 nan 8.380 nan 0.000 0.489 467 R N 2.994 123.644 120.500 0.249 0.000 2.148 467 R HA -0.089 4.250 4.340 -0.002 0.000 0.223 467 R C 1.533 177.868 176.300 0.059 0.000 1.088 467 R CA 1.173 57.373 56.100 0.167 0.000 0.985 467 R CB -0.106 30.250 30.300 0.093 0.000 0.880 467 R HN 0.640 nan 8.270 nan 0.000 0.451 468 E N 1.122 121.336 120.200 0.023 0.000 2.076 468 E HA -0.079 4.270 4.350 -0.002 0.000 0.190 468 E C 1.860 178.406 176.600 -0.091 0.000 0.979 468 E CA 0.823 57.209 56.400 -0.025 0.000 0.807 468 E CB 0.242 29.929 29.700 -0.020 0.000 0.761 468 E HN 0.205 nan 8.360 nan 0.000 0.454 469 V N 0.419 120.221 119.914 -0.186 0.000 2.427 469 V HA -0.201 3.918 4.120 -0.002 0.000 0.248 469 V C 0.635 176.425 176.094 -0.507 0.000 1.051 469 V CA 1.414 63.464 62.300 -0.416 0.000 1.048 469 V CB -0.406 31.020 31.823 -0.662 0.000 0.666 469 V HN 0.312 nan 8.190 nan 0.000 0.456 470 Y N -0.066 120.240 120.300 0.010 0.000 2.696 470 Y HA 0.305 4.854 4.550 -0.002 0.000 0.378 470 Y C 1.663 177.553 175.900 -0.017 0.000 1.012 470 Y CA -0.344 57.748 58.100 -0.013 0.000 1.396 470 Y CB -0.016 38.421 38.460 -0.038 0.000 1.415 470 Y HN 0.179 nan 8.280 nan 0.000 0.569 471 S N -1.735 113.997 115.700 0.052 0.000 2.496 471 S HA 0.018 4.487 4.470 -0.002 0.000 0.224 471 S C 0.878 175.490 174.600 0.019 0.000 0.996 471 S CA 0.547 58.760 58.200 0.021 0.000 0.927 471 S CB -0.290 62.907 63.200 -0.006 0.000 0.774 471 S HN 0.446 nan 8.310 nan 0.000 0.524 472 T N -0.899 113.677 114.554 0.037 0.000 2.916 472 T HA 0.677 5.026 4.350 -0.002 0.000 0.292 472 T C -3.483 171.244 174.700 0.045 0.000 1.055 472 T CA -2.394 59.721 62.100 0.026 0.000 1.009 472 T CB 1.298 70.174 68.868 0.015 0.000 1.118 472 T HN -0.152 nan 8.240 nan 0.000 0.497 473 P HA 0.474 nan 4.420 nan 0.000 0.268 473 P C -0.976 176.322 177.300 -0.004 0.000 1.205 473 P CA -0.201 62.890 63.100 -0.016 0.000 0.771 473 P CB 0.353 32.028 31.700 -0.042 0.000 0.858 474 A N 1.999 124.794 122.820 -0.041 0.000 2.386 474 A HA 0.906 5.225 4.320 -0.002 0.000 0.308 474 A C -1.001 176.511 177.584 -0.119 0.000 1.128 474 A CA -0.440 51.579 52.037 -0.030 0.000 0.789 474 A CB 1.664 20.691 19.000 0.046 0.000 1.325 474 A HN 0.557 nan 8.150 nan 0.000 0.437 475 A N -0.193 122.576 122.820 -0.084 0.000 2.587 475 A HA 0.841 5.160 4.320 -0.002 0.000 0.293 475 A C -0.728 176.820 177.584 -0.060 0.000 1.087 475 A CA -0.439 51.528 52.037 -0.117 0.000 0.692 475 A CB 1.430 20.372 19.000 -0.096 0.000 1.291 475 A HN 1.024 nan 8.150 nan 0.000 0.407 476 T N 1.651 116.164 114.554 -0.068 0.000 3.050 476 T HA 0.449 4.798 4.350 -0.002 0.000 0.310 476 T C -0.888 173.871 174.700 0.098 0.000 0.978 476 T CA 0.027 62.165 62.100 0.063 0.000 1.013 476 T CB 0.743 69.740 68.868 0.215 0.000 1.000 476 T HN 0.643 nan 8.240 nan 0.000 0.447 477 I N 3.020 123.639 120.570 0.082 0.000 2.331 477 I HA 0.617 4.786 4.170 -0.002 0.000 0.292 477 I C -0.370 175.812 176.117 0.109 0.000 0.998 477 I CA 0.246 61.594 61.300 0.079 0.000 1.267 477 I CB 0.582 38.593 38.000 0.018 0.000 1.386 477 I HN 0.536 nan 8.210 nan 0.000 0.476 478 S N 6.275 122.058 115.700 0.139 0.000 2.627 478 S HA 0.508 4.977 4.470 -0.002 0.000 0.283 478 S C -0.621 174.002 174.600 0.038 0.000 1.127 478 S CA -0.779 57.464 58.200 0.072 0.000 0.863 478 S CB 1.834 65.050 63.200 0.025 0.000 1.121 478 S HN 0.683 nan 8.310 nan 0.000 0.479 479 R N 0.042 120.547 120.500 0.008 0.000 2.698 479 R HA 0.228 4.567 4.340 -0.002 0.000 0.266 479 R C -0.806 175.500 176.300 0.011 0.000 1.026 479 R CA 0.250 56.352 56.100 0.003 0.000 1.102 479 R CB 0.135 30.431 30.300 -0.005 0.000 0.978 479 R HN 0.636 nan 8.270 nan 0.000 0.436 480 C N 5.006 124.319 119.300 0.022 0.000 2.978 480 C HA 0.479 4.938 4.460 -0.002 0.000 0.274 480 C C 0.436 175.444 174.990 0.030 0.000 1.087 480 C CA -0.376 58.673 59.018 0.051 0.000 1.453 480 C CB -0.416 27.393 27.740 0.116 0.000 1.838 480 C HN 0.972 nan 8.230 nan 0.000 0.470 481 G N 4.772 113.582 108.800 0.017 0.000 2.380 481 G HA2 0.435 4.394 3.960 -0.002 0.000 0.242 481 G HA3 0.435 4.394 3.960 -0.002 0.000 0.242 481 G C -0.543 174.360 174.900 0.006 0.000 1.298 481 G CA -0.076 45.031 45.100 0.010 0.000 0.878 481 G HN 0.820 nan 8.290 nan 0.000 0.542 482 L N 1.989 123.220 121.223 0.014 0.000 2.329 482 L HA 0.301 4.640 4.340 -0.002 0.000 0.279 482 L C 0.410 177.292 176.870 0.019 0.000 1.014 482 L CA -0.715 54.133 54.840 0.013 0.000 0.814 482 L CB 1.760 43.864 42.059 0.074 0.000 1.257 482 L HN 0.625 nan 8.230 nan 0.000 0.424 483 D N 1.144 121.548 120.400 0.006 0.000 2.751 483 D HA -0.186 4.453 4.640 -0.002 0.000 0.233 483 D C 1.140 177.446 176.300 0.008 0.000 1.149 483 D CA 1.028 55.036 54.000 0.012 0.000 0.682 483 D CB -0.276 40.543 40.800 0.032 0.000 1.068 483 D HN 0.615 nan 8.370 nan 0.000 0.429 484 S N -0.936 114.765 115.700 0.001 0.000 2.382 484 S HA -0.097 4.372 4.470 -0.002 0.000 0.228 484 S C 2.142 176.742 174.600 -0.000 0.000 1.027 484 S CA 1.069 59.270 58.200 0.002 0.000 0.991 484 S CB 0.016 63.215 63.200 -0.003 0.000 0.823 484 S HN 0.543 nan 8.310 nan 0.000 0.469 485 I N 1.669 122.237 120.570 -0.004 0.000 2.163 485 I HA -0.192 3.978 4.170 -0.002 0.000 0.240 485 I C 2.720 178.837 176.117 -0.001 0.000 1.081 485 I CA 1.204 62.501 61.300 -0.005 0.000 1.353 485 I CB -0.517 37.477 38.000 -0.010 0.000 1.054 485 I HN 0.268 nan 8.210 nan 0.000 0.407 486 A N 0.479 123.300 122.820 0.001 0.000 1.969 486 A HA -0.118 4.201 4.320 -0.002 0.000 0.218 486 A C 2.134 179.723 177.584 0.008 0.000 1.169 486 A CA 1.824 53.864 52.037 0.005 0.000 0.635 486 A CB -0.738 18.266 19.000 0.008 0.000 0.810 486 A HN 0.412 nan 8.150 nan 0.000 0.445 487 V N -3.955 115.966 119.914 0.011 0.000 3.621 487 V HA 0.234 4.353 4.120 -0.002 0.000 0.285 487 V C 0.409 176.509 176.094 0.010 0.000 1.346 487 V CA 0.671 62.979 62.300 0.013 0.000 1.104 487 V CB -0.464 31.371 31.823 0.020 0.000 0.913 487 V HN 0.429 nan 8.190 nan 0.000 0.432 488 D N 1.666 122.070 120.400 0.006 0.000 2.686 488 D HA -0.139 4.500 4.640 -0.002 0.000 0.235 488 D C 1.348 177.651 176.300 0.005 0.000 1.160 488 D CA 1.507 55.509 54.000 0.004 0.000 0.645 488 D CB -1.437 39.365 40.800 0.003 0.000 1.039 488 D HN 1.496 nan 8.370 nan 0.000 0.423 489 G N -1.149 107.654 108.800 0.005 0.000 2.225 489 G HA2 -0.110 3.849 3.960 -0.002 0.000 0.267 489 G HA3 -0.110 3.849 3.960 -0.002 0.000 0.267 489 G C 0.597 175.501 174.900 0.008 0.000 1.024 489 G CA 0.752 45.856 45.100 0.005 0.000 0.784 489 G HN 1.502 nan 8.290 nan 0.000 0.507 490 A N 0.159 122.986 122.820 0.011 0.000 2.580 490 A HA 0.477 4.796 4.320 -0.002 0.000 0.244 490 A C 0.192 177.784 177.584 0.014 0.000 1.045 490 A CA 0.366 52.411 52.037 0.013 0.000 0.761 490 A CB 0.306 19.315 19.000 0.016 0.000 0.962 490 A HN 0.213 nan 8.150 nan 0.000 0.512 491 P HA -0.179 nan 4.420 nan 0.000 0.217 491 P C 1.287 178.596 177.300 0.016 0.000 1.151 491 P CA 1.995 65.102 63.100 0.012 0.000 0.849 491 P CB 0.038 31.744 31.700 0.010 0.000 0.787 492 S N -1.932 113.780 115.700 0.020 0.000 2.743 492 S HA 0.138 4.607 4.470 -0.002 0.000 0.230 492 S C 1.144 175.765 174.600 0.034 0.000 0.950 492 S CA -0.175 58.041 58.200 0.026 0.000 0.976 492 S CB -0.568 62.648 63.200 0.027 0.000 0.779 492 S HN -0.024 nan 8.310 nan 0.000 0.487 493 R N 0.927 121.446 120.500 0.031 0.000 2.577 493 R HA 0.401 4.740 4.340 -0.002 0.000 0.344 493 R C -0.535 175.786 176.300 0.035 0.000 1.037 493 R CA -0.067 56.057 56.100 0.041 0.000 1.102 493 R CB 0.392 30.715 30.300 0.037 0.000 1.313 493 R HN 0.286 nan 8.270 nan 0.000 0.561 494 S N 1.289 117.002 115.700 0.021 0.000 2.509 494 S HA 0.582 5.051 4.470 -0.002 0.000 0.297 494 S C 0.565 175.155 174.600 -0.017 0.000 1.118 494 S CA -0.739 57.465 58.200 0.008 0.000 1.074 494 S CB 1.735 64.937 63.200 0.003 0.000 1.038 494 S HN 0.272 nan 8.310 nan 0.000 0.498 495 I N -0.622 119.918 120.570 -0.050 0.000 3.709 495 I HA 0.719 4.888 4.170 -0.002 0.000 0.274 495 I C -0.931 175.136 176.117 -0.082 0.000 1.240 495 I CA -1.000 60.217 61.300 -0.140 0.000 1.076 495 I CB 0.963 38.728 38.000 -0.392 0.000 1.389 495 I HN 0.255 nan 8.210 nan 0.000 0.529 496 D N 0.485 120.820 120.400 -0.108 0.000 2.340 496 D HA 0.428 5.067 4.640 -0.002 0.000 0.240 496 D C -1.543 174.721 176.300 -0.059 0.000 1.001 496 D CA -0.093 53.877 54.000 -0.051 0.000 0.888 496 D CB 2.248 43.021 40.800 -0.044 0.000 1.310 496 D HN 0.644 nan 8.370 nan 0.000 0.474 497 C N 2.656 121.940 119.300 -0.026 0.000 2.364 497 C HA 0.634 5.093 4.460 -0.002 0.000 0.324 497 C C -0.443 174.546 174.990 -0.001 0.000 1.234 497 C CA -0.695 58.236 59.018 -0.144 0.000 1.417 497 C CB -0.237 27.426 27.740 -0.128 0.000 2.101 497 C HN 0.644 nan 8.230 nan 0.000 0.466 498 M N 6.579 126.080 119.600 -0.164 0.000 2.088 498 M HA 0.492 4.971 4.480 -0.002 0.000 0.346 498 M C -0.933 175.129 176.300 -0.397 0.000 1.111 498 M CA -0.623 54.576 55.300 -0.168 0.000 1.017 498 M CB 0.917 33.430 32.600 -0.144 0.000 1.568 498 M HN 0.773 nan 8.290 nan 0.000 0.445 499 L N 7.163 127.976 121.223 -0.682 0.000 2.360 499 L HA 0.464 4.803 4.340 -0.002 0.000 0.276 499 L C -1.186 175.352 176.870 -0.552 0.000 1.121 499 L CA 0.441 54.712 54.840 -0.948 0.000 0.845 499 L CB 0.375 41.488 42.059 -1.577 0.000 1.143 499 L HN 0.660 nan 8.230 nan 0.000 0.452 500 I N 6.296 126.578 120.570 -0.479 0.000 2.404 500 I HA 0.375 4.544 4.170 -0.002 0.000 0.293 500 I C -0.518 175.382 176.117 -0.362 0.000 0.992 500 I CA -0.510 60.589 61.300 -0.334 0.000 1.149 500 I CB 1.608 39.469 38.000 -0.233 0.000 1.315 500 I HN 0.466 nan 8.210 nan 0.000 0.446 501 I N 6.319 126.681 120.570 -0.346 0.000 2.355 501 I HA 0.306 4.475 4.170 -0.002 0.000 0.288 501 I C -0.133 175.830 176.117 -0.256 0.000 0.999 501 I CA -0.360 60.690 61.300 -0.417 0.000 1.163 501 I CB 0.928 38.511 38.000 -0.695 0.000 1.316 501 I HN 0.630 nan 8.210 nan 0.000 0.454 502 N N 3.368 121.961 118.700 -0.178 0.000 2.747 502 N HA -0.201 4.538 4.740 -0.002 0.000 0.249 502 N C 0.016 175.485 175.510 -0.068 0.000 1.107 502 N CA 0.716 53.720 53.050 -0.077 0.000 0.707 502 N CB -0.912 37.562 38.487 -0.022 0.000 1.054 502 N HN 0.634 nan 8.380 nan 0.000 0.555 503 K N 1.267 121.615 120.400 -0.086 0.000 2.416 503 K HA 0.173 4.492 4.320 -0.002 0.000 0.283 503 K C -2.267 174.302 176.600 -0.052 0.000 1.037 503 K CA -1.057 55.190 56.287 -0.066 0.000 0.995 503 K CB 0.568 33.023 32.500 -0.075 0.000 0.938 503 K HN -0.119 nan 8.250 nan 0.000 0.475 504 P HA -0.008 nan 4.420 nan 0.000 0.266 504 P C -1.454 175.823 177.300 -0.038 0.000 1.195 504 P CA 0.234 63.309 63.100 -0.042 0.000 0.768 504 P CB 0.546 32.223 31.700 -0.038 0.000 0.838 505 K N 2.236 122.613 120.400 -0.038 0.000 2.565 505 K HA 0.485 4.804 4.320 -0.002 0.000 0.251 505 K C 0.694 177.272 176.600 -0.037 0.000 0.956 505 K CA -0.243 56.023 56.287 -0.036 0.000 0.809 505 K CB 0.977 33.455 32.500 -0.037 0.000 1.267 505 K HN 0.592 nan 8.250 nan 0.000 0.438 506 G N 1.793 110.573 108.800 -0.033 0.000 2.685 506 G HA2 -0.379 3.580 3.960 -0.002 0.000 0.329 506 G HA3 -0.379 3.580 3.960 -0.002 0.000 0.329 506 G C 0.602 175.481 174.900 -0.034 0.000 1.271 506 G CA 1.015 46.096 45.100 -0.032 0.000 1.003 506 G HN 1.157 nan 8.290 nan 0.000 0.549 507 V N -1.521 118.373 119.914 -0.033 0.000 3.483 507 V HA 0.752 4.871 4.120 -0.002 0.000 0.301 507 V C 1.336 177.405 176.094 -0.041 0.000 1.389 507 V CA 0.777 63.056 62.300 -0.035 0.000 1.101 507 V CB -0.340 31.467 31.823 -0.025 0.000 0.971 507 V HN 2.040 nan 8.190 nan 0.000 0.434 508 A N 0.843 123.641 122.820 -0.037 0.000 2.531 508 A HA 0.399 4.718 4.320 -0.002 0.000 0.236 508 A C 1.355 178.896 177.584 -0.071 0.000 1.062 508 A CA 0.969 52.991 52.037 -0.025 0.000 0.760 508 A CB 0.167 19.162 19.000 -0.008 0.000 0.995 508 A HN 0.444 nan 8.150 nan 0.000 0.501 509 T N 1.058 115.549 114.554 -0.104 0.000 2.937 509 T HA 0.128 4.477 4.350 -0.002 0.000 0.260 509 T C -0.303 174.091 174.700 -0.511 0.000 1.051 509 T CA 1.473 63.367 62.100 -0.344 0.000 1.141 509 T CB -0.233 68.359 68.868 -0.460 0.000 0.879 509 T HN 0.573 nan 8.240 nan 0.000 0.459 510 Y N 1.077 121.424 120.300 0.077 0.000 2.462 510 Y HA 0.544 5.093 4.550 -0.002 0.000 0.346 510 Y C 0.191 176.180 175.900 0.148 0.000 0.976 510 Y CA -1.523 56.627 58.100 0.083 0.000 1.044 510 Y CB 1.769 40.274 38.460 0.076 0.000 1.230 510 Y HN -0.087 nan 8.280 nan 0.000 0.455 511 T N 0.643 115.319 114.554 0.203 0.000 2.909 511 T HA 0.808 5.157 4.350 -0.002 0.000 0.299 511 T C -1.355 173.358 174.700 0.023 0.000 1.073 511 T CA -0.841 61.334 62.100 0.125 0.000 0.999 511 T CB 1.214 70.086 68.868 0.006 0.000 1.098 511 T HN 0.551 nan 8.240 nan 0.000 0.477 512 L N 2.218 123.461 121.223 0.034 0.000 2.376 512 L HA 0.602 4.941 4.340 -0.002 0.000 0.275 512 L C -0.389 176.340 176.870 -0.234 0.000 0.987 512 L CA -0.757 53.991 54.840 -0.153 0.000 0.828 512 L CB 2.400 44.428 42.059 -0.051 0.000 1.249 512 L HN 0.826 nan 8.230 nan 0.000 0.409 513 T N 2.720 117.038 114.554 -0.394 0.000 2.812 513 T HA 0.511 4.860 4.350 -0.002 0.000 0.282 513 T C -0.583 173.781 174.700 -0.560 0.000 0.990 513 T CA -0.303 61.605 62.100 -0.320 0.000 0.960 513 T CB 0.710 69.454 68.868 -0.207 0.000 0.948 513 T HN 0.085 nan 8.240 nan 0.000 0.438 514 F N 2.808 122.663 119.950 -0.158 0.000 2.350 514 F HA 0.458 4.984 4.527 -0.002 0.000 0.365 514 F C 0.930 176.439 175.800 -0.485 0.000 1.122 514 F CA -0.894 56.892 58.000 -0.358 0.000 1.139 514 F CB 0.683 39.520 39.000 -0.271 0.000 1.220 514 F HN 0.223 nan 8.300 nan 0.000 0.499 515 R N 4.146 124.386 120.500 -0.434 0.000 2.246 515 R HA 0.467 4.806 4.340 -0.002 0.000 0.332 515 R C -1.495 174.495 176.300 -0.517 0.000 0.974 515 R CA -0.555 55.331 56.100 -0.356 0.000 0.837 515 R CB 0.469 30.651 30.300 -0.197 0.000 1.145 515 R HN 0.393 nan 8.270 nan 0.000 0.467 516 F N 5.557 125.310 119.950 -0.328 0.000 2.411 516 F HA 0.402 4.928 4.527 -0.002 0.000 0.350 516 F C 0.030 175.710 175.800 -0.201 0.000 1.114 516 F CA -0.316 57.484 58.000 -0.333 0.000 1.135 516 F CB 0.911 39.610 39.000 -0.502 0.000 1.120 516 F HN 0.230 nan 8.300 nan 0.000 0.495 517 L N 2.647 123.812 121.223 -0.096 0.000 2.359 517 L HA 0.443 4.782 4.340 -0.002 0.000 0.256 517 L C -0.404 176.395 176.870 -0.118 0.000 1.026 517 L CA -1.191 53.633 54.840 -0.026 0.000 0.828 517 L CB 1.877 43.914 42.059 -0.036 0.000 1.406 517 L HN 0.538 nan 8.230 nan 0.000 0.413 518 N N 0.807 119.524 118.700 0.029 0.000 2.758 518 N HA -0.221 4.519 4.740 -0.002 0.000 0.248 518 N C 0.398 175.904 175.510 -0.007 0.000 1.076 518 N CA 0.760 53.821 53.050 0.019 0.000 0.696 518 N CB -1.322 37.156 38.487 -0.016 0.000 0.979 518 N HN 0.538 nan 8.380 nan 0.000 0.550 519 F N 1.249 121.242 119.950 0.073 0.000 2.269 519 F HA -0.131 4.396 4.527 -0.001 0.000 0.301 519 F C 2.186 178.021 175.800 0.060 0.000 1.082 519 F CA 1.369 59.418 58.000 0.081 0.000 1.360 519 F CB -0.124 38.925 39.000 0.083 0.000 1.041 519 F HN 0.286 nan 8.300 nan 0.000 0.512 520 N N 1.047 119.871 118.700 0.205 0.000 2.573 520 N HA -0.161 4.578 4.740 -0.002 0.000 0.187 520 N C 1.291 176.852 175.510 0.084 0.000 1.107 520 N CA 0.785 53.910 53.050 0.125 0.000 0.918 520 N CB -0.753 37.792 38.487 0.096 0.000 0.966 520 N HN 0.263 nan 8.380 nan 0.000 0.448 521 R N -0.208 120.333 120.500 0.068 0.000 2.189 521 R HA 0.149 4.488 4.340 -0.002 0.000 0.223 521 R C 0.352 176.682 176.300 0.051 0.000 1.092 521 R CA 0.196 56.322 56.100 0.043 0.000 0.989 521 R CB -0.163 30.148 30.300 0.018 0.000 0.876 521 R HN 0.249 nan 8.270 nan 0.000 0.457 522 L N 1.356 122.625 121.223 0.077 0.000 2.416 522 L HA -0.004 4.335 4.340 -0.002 0.000 0.272 522 L C 1.583 178.494 176.870 0.068 0.000 1.161 522 L CA -0.165 54.725 54.840 0.083 0.000 0.845 522 L CB 1.315 43.452 42.059 0.131 0.000 1.119 522 L HN 0.160 nan 8.230 nan 0.000 0.464 523 S N 0.637 116.370 115.700 0.055 0.000 2.481 523 S HA 0.195 4.664 4.470 -0.002 0.000 0.231 523 S C 0.707 175.333 174.600 0.044 0.000 0.996 523 S CA 0.251 58.478 58.200 0.044 0.000 0.942 523 S CB 0.076 63.297 63.200 0.035 0.000 0.768 523 S HN 0.918 nan 8.310 nan 0.000 0.520 524 G N -0.586 108.246 108.800 0.054 0.000 2.340 524 G HA2 0.472 4.431 3.960 -0.002 0.000 0.299 524 G HA3 0.472 4.431 3.960 -0.002 0.000 0.299 524 G C -0.344 174.592 174.900 0.061 0.000 1.291 524 G CA -0.507 44.621 45.100 0.048 0.000 0.841 524 G HN 0.539 nan 8.290 nan 0.000 0.500 525 G N -0.365 108.463 108.800 0.046 0.000 2.224 525 G HA2 0.473 4.432 3.960 -0.002 0.000 0.239 525 G HA3 0.473 4.432 3.960 -0.002 0.000 0.239 525 G C -0.080 174.861 174.900 0.069 0.000 1.240 525 G CA 1.111 46.240 45.100 0.050 0.000 0.896 525 G HN 0.835 nan 8.290 nan 0.000 0.496 526 T N 2.758 117.373 114.554 0.102 0.000 2.916 526 T HA 0.330 4.679 4.350 -0.002 0.000 0.298 526 T C 0.282 175.072 174.700 0.150 0.000 1.031 526 T CA -0.588 61.583 62.100 0.119 0.000 0.993 526 T CB 1.515 70.467 68.868 0.139 0.000 1.045 526 T HN 0.423 nan 8.240 nan 0.000 0.454 527 L N 2.682 123.977 121.223 0.120 0.000 2.559 527 L HA 0.159 4.498 4.340 -0.002 0.000 0.274 527 L C 0.196 177.189 176.870 0.206 0.000 1.205 527 L CA -0.134 54.788 54.840 0.136 0.000 0.907 527 L CB 0.012 42.121 42.059 0.083 0.000 1.153 527 L HN 0.624 nan 8.230 nan 0.000 0.490 528 F N 5.268 125.272 119.950 0.090 0.000 2.659 528 F HA 0.155 4.682 4.527 -0.000 0.000 0.360 528 F C 0.588 176.446 175.800 0.097 0.000 1.218 528 F CA -0.395 57.675 58.000 0.117 0.000 1.317 528 F CB -0.245 38.847 39.000 0.154 0.000 1.697 528 F HN 0.306 nan 8.300 nan 0.000 0.637 529 K N 3.565 123.901 120.400 -0.107 0.000 2.527 529 K HA 0.239 4.558 4.320 -0.002 0.000 0.240 529 K C -0.025 176.477 176.600 -0.162 0.000 0.989 529 K CA -0.463 55.752 56.287 -0.121 0.000 0.985 529 K CB 0.497 32.981 32.500 -0.026 0.000 1.221 529 K HN 0.459 nan 8.250 nan 0.000 0.458 530 T N 0.483 114.895 114.554 -0.238 0.000 2.868 530 T HA 0.155 4.504 4.350 -0.002 0.000 0.292 530 T C 0.317 175.001 174.700 -0.028 0.000 1.028 530 T CA -0.580 61.444 62.100 -0.126 0.000 1.059 530 T CB 0.769 69.627 68.868 -0.016 0.000 0.991 530 T HN 0.388 nan 8.240 nan 0.000 0.531 531 D N 0.493 120.895 120.400 0.004 0.000 2.354 531 D HA 0.191 4.830 4.640 -0.002 0.000 0.238 531 D C 0.070 176.392 176.300 0.036 0.000 1.250 531 D CA -0.453 53.553 54.000 0.011 0.000 0.911 531 D CB 0.327 41.133 40.800 0.010 0.000 1.163 531 D HN 0.440 nan 8.370 nan 0.000 0.456 532 V N 1.706 121.629 119.914 0.015 0.000 2.479 532 V HA 0.104 4.223 4.120 -0.002 0.000 0.281 532 V C 0.398 176.508 176.094 0.026 0.000 1.031 532 V CA -0.047 62.270 62.300 0.029 0.000 1.038 532 V CB -0.080 31.748 31.823 0.008 0.000 0.981 532 V HN 0.206 nan 8.190 nan 0.000 0.478 533 L N 4.886 126.146 121.223 0.062 0.000 2.331 533 L HA 0.691 5.030 4.340 -0.002 0.000 0.275 533 L C 0.089 176.909 176.870 -0.083 0.000 1.022 533 L CA -0.289 54.535 54.840 -0.026 0.000 0.812 533 L CB 2.079 44.212 42.059 0.123 0.000 1.257 533 L HN 0.541 nan 8.230 nan 0.000 0.435 534 T N 1.649 116.006 114.554 -0.327 0.000 2.886 534 T HA 0.709 5.058 4.350 -0.002 0.000 0.292 534 T C -0.936 173.454 174.700 -0.516 0.000 1.012 534 T CA -0.406 61.553 62.100 -0.234 0.000 0.982 534 T CB 1.241 70.044 68.868 -0.107 0.000 1.018 534 T HN 0.167 nan 8.240 nan 0.000 0.451 535 F N 0.396 120.407 119.950 0.101 0.000 2.629 535 F HA 0.748 5.274 4.527 -0.002 0.000 0.316 535 F C 0.329 176.147 175.800 0.031 0.000 1.081 535 F CA -0.871 57.175 58.000 0.076 0.000 0.954 535 F CB 2.444 41.504 39.000 0.100 0.000 1.337 535 F HN 0.344 nan 8.300 nan 0.000 0.474 536 T N 0.834 115.534 114.554 0.244 0.000 2.912 536 T HA 0.617 4.966 4.350 -0.002 0.000 0.299 536 T C -1.779 173.009 174.700 0.146 0.000 1.052 536 T CA -0.775 61.371 62.100 0.077 0.000 0.996 536 T CB 1.692 70.593 68.868 0.055 0.000 1.070 536 T HN 0.551 nan 8.240 nan 0.000 0.465 537 Y N -0.909 119.437 120.300 0.078 0.000 2.655 537 Y HA 0.777 5.326 4.550 -0.001 0.000 0.336 537 Y C -1.100 174.907 175.900 0.179 0.000 1.154 537 Y CA -1.669 56.501 58.100 0.117 0.000 1.055 537 Y CB 0.248 38.651 38.460 -0.096 0.000 1.295 537 Y HN 0.339 nan 8.280 nan 0.000 0.465 538 V N 2.688 122.948 119.914 0.577 0.000 2.508 538 V HA 0.465 4.584 4.120 -0.002 0.000 0.281 538 V C 0.957 177.294 176.094 0.404 0.000 1.041 538 V CA 0.257 62.760 62.300 0.337 0.000 1.016 538 V CB 0.455 32.382 31.823 0.173 0.000 0.984 538 V HN 1.042 nan 8.190 nan 0.000 0.478 539 G N 3.176 112.096 108.800 0.199 0.000 2.527 539 G HA2 0.346 4.305 3.960 -0.002 0.000 0.248 539 G HA3 0.346 4.305 3.960 -0.002 0.000 0.248 539 G C -0.104 174.874 174.900 0.129 0.000 1.231 539 G CA -0.208 44.989 45.100 0.163 0.000 0.838 539 G HN 0.773 nan 8.290 nan 0.000 0.570 540 E N 0.423 120.678 120.200 0.091 0.000 2.408 540 E HA 0.049 4.398 4.350 -0.002 0.000 0.259 540 E C 0.349 176.987 176.600 0.064 0.000 1.110 540 E CA -0.266 56.176 56.400 0.071 0.000 0.929 540 E CB 0.387 30.085 29.700 -0.003 0.000 0.971 540 E HN 0.407 nan 8.360 nan 0.000 0.438 541 N N 2.590 121.335 118.700 0.075 0.000 2.524 541 N HA 0.070 4.809 4.740 -0.002 0.000 0.283 541 N C -0.177 175.385 175.510 0.086 0.000 1.142 541 N CA -0.481 52.610 53.050 0.069 0.000 0.984 541 N CB 1.100 39.623 38.487 0.060 0.000 1.155 541 N HN 0.485 nan 8.380 nan 0.000 0.467 542 Q N 0.000 119.853 119.800 0.088 0.000 2.315 542 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 542 Q CA 0.000 55.872 55.803 0.115 0.000 1.022 542 Q CB 0.000 28.810 28.738 0.119 0.000 1.108 542 Q HN 0.000 nan 8.270 nan 0.000 0.481