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 2ebu_1_A DATA FIRST_RESID 385 DATA SEQUENCE GSSGSSGKAL GSKEIPKGAE NCLEGLIFVI TGVLESIERD EAKSLIERYG DATA SEQUENCE GKVTGNVSKK TNYLVMGRDS GQSKSDKAAA LGTKIIDEDG LLNLIRTMPG DATA SEQUENCE KKSKYEIAVE TE 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 385 G HA2 0.000 nan 3.960 nan 0.000 0.244 385 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 385 G C 0.000 174.900 174.900 0.000 0.000 0.946 385 G CA 0.000 45.100 45.100 0.000 0.000 0.502 386 S N 0.093 115.793 115.700 0.000 0.000 2.550 386 S HA 0.074 4.544 4.470 0.000 0.000 0.274 386 S C -1.306 173.294 174.600 0.000 0.000 1.110 386 S CA -0.057 58.143 58.200 0.000 0.000 1.013 386 S CB 0.930 64.130 63.200 -0.000 0.000 1.152 386 S HN 0.093 8.404 8.310 0.000 0.000 0.450 387 S N 4.343 120.044 115.700 0.001 0.000 2.713 387 S HA 0.328 4.798 4.470 0.001 0.000 0.283 387 S C -0.113 174.488 174.600 0.001 0.000 1.161 387 S CA -0.264 57.937 58.200 0.001 0.000 0.999 387 S CB 0.705 63.906 63.200 0.001 0.000 1.039 387 S HN 0.208 8.518 8.310 0.001 0.000 0.548 388 G N 0.348 109.149 108.800 0.001 0.000 2.814 388 G HA2 -0.137 3.824 3.960 0.001 0.000 0.677 388 G HA3 -0.137 3.824 3.960 0.001 0.000 0.677 388 G C -1.465 173.436 174.900 0.000 0.000 1.429 388 G CA -0.691 44.409 45.100 0.001 0.000 0.868 388 G HN -0.163 8.127 8.290 0.001 0.000 0.553 389 S N -0.025 115.675 115.700 0.000 0.000 2.505 389 S HA -0.002 4.467 4.470 -0.001 0.000 0.276 389 S C 0.489 175.089 174.600 -0.001 0.000 1.274 389 S CA -0.020 58.180 58.200 -0.000 0.000 1.053 389 S CB 1.250 64.450 63.200 -0.001 0.000 0.919 389 S HN 0.009 8.320 8.310 0.001 0.000 0.490 390 S N 5.082 120.781 115.700 -0.001 0.000 2.348 390 S HA -0.165 4.304 4.470 -0.001 0.000 0.221 390 S C 0.963 175.562 174.600 -0.002 0.000 1.033 390 S CA 1.669 59.868 58.200 -0.001 0.000 1.010 390 S CB 0.188 63.387 63.200 -0.002 0.000 0.891 390 S HN 0.345 8.655 8.310 -0.001 0.000 0.442 391 G N 0.884 109.683 108.800 -0.002 0.000 3.341 391 G HA2 0.082 4.040 3.960 -0.003 0.000 0.177 391 G HA3 0.082 4.039 3.960 -0.004 0.000 0.177 391 G C -1.140 173.759 174.900 -0.003 0.000 1.236 391 G CA -0.128 44.970 45.100 -0.003 0.000 0.888 391 G HN -0.213 8.075 8.290 -0.002 0.000 0.644 392 K N -0.605 119.792 120.400 -0.004 0.000 2.323 392 K HA -0.077 4.510 4.320 -0.004 -0.269 0.197 392 K C -0.040 176.558 176.600 -0.004 0.000 1.043 392 K CA 0.037 56.321 56.287 -0.005 0.000 0.997 392 K CB 0.529 33.025 32.500 -0.006 0.000 0.807 392 K HN 0.082 8.330 8.250 -0.005 0.000 0.497 393 A N -0.596 122.222 122.820 -0.004 0.000 2.550 393 A HA -0.195 4.123 4.320 -0.003 0.000 0.298 393 A C -0.894 176.688 177.584 -0.003 0.000 1.485 393 A CA 0.230 52.265 52.037 -0.003 0.000 0.780 393 A CB -1.695 17.303 19.000 -0.002 0.000 1.045 393 A HN -0.021 8.126 8.150 -0.004 0.000 0.423 394 L N -2.011 119.209 121.223 -0.004 0.000 2.578 394 L HA -0.266 4.072 4.340 -0.004 0.000 0.279 394 L C 1.120 177.988 176.870 -0.003 0.000 1.227 394 L CA 1.876 56.714 54.840 -0.004 0.000 0.900 394 L CB -0.627 41.429 42.059 -0.005 0.000 1.144 394 L HN -0.410 7.812 8.230 -0.005 0.004 0.496 395 G N 4.139 112.937 108.800 -0.003 0.000 3.655 395 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.219 395 G HA3 -0.201 3.757 3.960 -0.002 0.000 0.219 395 G C 0.274 175.173 174.900 -0.002 0.000 0.933 395 G CA 0.500 45.599 45.100 -0.002 0.000 0.856 395 G HN 0.286 8.574 8.290 -0.003 0.000 0.523 396 S N 1.348 117.046 115.700 -0.002 0.000 2.763 396 S HA 0.104 4.573 4.470 -0.002 0.000 0.237 396 S C -0.804 173.794 174.600 -0.003 0.000 0.966 396 S CA 0.444 58.643 58.200 -0.002 0.000 1.017 396 S CB -0.116 63.083 63.200 -0.002 0.000 0.780 396 S HN 0.267 8.575 8.310 -0.002 0.000 0.476 397 K N -3.017 117.381 120.400 -0.003 0.000 2.680 397 K HA 0.166 4.483 4.320 -0.004 0.000 0.295 397 K C -2.020 174.578 176.600 -0.003 0.000 1.052 397 K CA -1.023 55.261 56.287 -0.004 0.000 0.863 397 K CB 1.199 33.696 32.500 -0.005 0.000 1.549 397 K HN -0.772 7.354 8.250 -0.003 0.123 0.391 398 E N 0.384 120.582 120.200 -0.004 0.000 2.241 398 E HA 0.083 4.433 4.350 -0.000 0.000 0.263 398 E C -1.004 175.595 176.600 -0.001 0.000 0.882 398 E CA -0.839 55.559 56.400 -0.002 0.000 0.769 398 E CB 1.458 31.156 29.700 -0.004 0.000 1.185 398 E HN 0.176 8.532 8.360 -0.006 0.000 0.415 399 I N 5.720 126.294 120.570 0.008 0.000 2.396 399 I HA 0.171 4.351 4.170 0.017 0.000 0.289 399 I C -1.073 175.057 176.117 0.022 0.000 1.056 399 I CA -3.711 57.601 61.300 0.021 0.000 1.365 399 I CB -0.938 37.083 38.000 0.035 0.000 1.407 399 I HN 0.153 8.368 8.210 0.008 0.000 0.509 400 P HA 0.066 4.483 4.420 -0.006 0.000 0.271 400 P C -1.187 176.129 177.300 0.026 0.000 1.226 400 P CA -0.654 62.444 63.100 -0.004 0.000 0.765 400 P CB 0.445 32.115 31.700 -0.049 0.000 0.835 401 K N 4.144 124.559 120.400 0.024 0.000 2.183 401 K HA 0.001 4.369 4.320 0.080 0.000 0.272 401 K C -0.443 176.178 176.600 0.034 0.000 1.113 401 K CA -0.231 56.083 56.287 0.045 0.000 0.949 401 K CB -0.436 32.082 32.500 0.030 0.000 1.365 401 K HN 0.202 8.459 8.250 0.011 0.000 0.420 402 G N 3.861 112.694 108.800 0.054 0.000 3.194 402 G HA2 0.435 4.397 3.960 0.003 0.000 0.160 402 G HA3 0.435 4.616 3.960 -0.051 -0.251 0.160 402 G C -1.746 173.203 174.900 0.080 0.000 1.267 402 G CA -0.656 44.455 45.100 0.018 0.000 0.962 402 G HN -0.337 8.021 8.290 0.113 0.000 0.612 403 A N -0.999 121.864 122.820 0.072 0.000 2.274 403 A HA 0.302 4.677 4.320 0.092 0.000 0.297 403 A C -0.497 177.236 177.584 0.248 0.000 1.191 403 A CA -0.807 51.298 52.037 0.113 0.000 0.889 403 A CB 1.145 20.184 19.000 0.065 0.000 1.294 403 A HN 0.096 8.247 8.150 0.002 0.000 0.506 404 E N -4.182 116.125 120.200 0.179 0.000 2.389 404 E HA -0.051 4.420 4.350 0.203 0.000 0.199 404 E C 0.006 176.714 176.600 0.181 0.000 0.978 404 E CA 0.791 57.291 56.400 0.168 0.000 0.912 404 E CB 1.019 30.755 29.700 0.059 0.000 0.907 404 E HN 0.465 8.894 8.360 0.116 0.000 0.494 405 N N -1.100 117.688 118.700 0.146 0.000 2.433 405 N HA 0.299 5.376 4.740 0.139 -0.253 0.270 405 N C 0.189 175.760 175.510 0.102 0.000 1.354 405 N CA -0.376 52.745 53.050 0.119 0.000 0.889 405 N CB 1.071 39.604 38.487 0.076 0.000 1.285 405 N HN 0.126 8.579 8.380 0.123 0.000 0.503 406 C N -3.384 115.976 119.300 0.100 0.000 2.481 406 C HA 0.090 4.695 4.460 0.030 -0.127 0.275 406 C C 0.070 175.083 174.990 0.037 0.000 1.419 406 C CA 0.687 59.721 59.018 0.027 0.000 1.773 406 C CB 0.089 27.794 27.740 -0.059 0.000 1.862 406 C HN 0.145 8.409 8.230 0.159 0.061 0.530 407 L N -1.818 119.461 121.223 0.093 0.000 3.069 407 L HA 0.190 4.628 4.340 0.164 0.000 0.271 407 L C -1.386 175.597 176.870 0.188 0.000 1.201 407 L CA -1.172 53.764 54.840 0.160 0.000 1.015 407 L CB 0.651 42.800 42.059 0.151 0.000 1.371 407 L HN -0.857 7.411 8.230 0.139 0.046 0.574 408 E N -0.146 120.138 120.200 0.140 0.000 2.328 408 E HA -0.324 4.137 4.350 0.127 -0.035 0.265 408 E C 0.080 176.739 176.600 0.098 0.000 1.057 408 E CA 1.599 58.069 56.400 0.116 0.000 0.916 408 E CB -0.262 29.492 29.700 0.090 0.000 0.993 408 E HN -0.342 7.910 8.360 0.124 0.183 0.446 409 G N 5.477 114.335 108.800 0.098 0.000 2.278 409 G HA2 -0.290 3.705 3.960 0.059 0.000 0.210 409 G HA3 -0.290 3.705 3.960 0.059 0.000 0.210 409 G C -0.558 174.382 174.900 0.066 0.000 1.000 409 G CA -0.491 44.651 45.100 0.070 0.000 0.635 409 G HN -0.109 8.248 8.290 0.111 0.000 0.495 410 L N 0.876 122.160 121.223 0.102 0.000 2.379 410 L HA 0.155 4.706 4.340 -0.012 -0.219 0.269 410 L C -0.601 176.291 176.870 0.037 0.000 1.084 410 L CA -0.563 54.302 54.840 0.042 0.000 0.802 410 L CB 1.383 43.482 42.059 0.066 0.000 1.175 410 L HN -0.595 7.648 8.230 0.147 0.075 0.448 411 I N -0.895 119.586 120.570 -0.148 0.000 2.562 411 I HA 0.106 4.352 4.170 0.127 0.000 0.301 411 I C -1.377 174.541 176.117 -0.331 0.000 1.003 411 I CA -0.629 60.628 61.300 -0.072 0.000 1.127 411 I CB 2.474 40.453 38.000 -0.035 0.000 1.304 411 I HN -0.244 8.075 8.210 -0.211 -0.235 0.446 412 F N 2.568 122.566 119.950 0.079 0.000 2.588 412 F HA 0.809 5.655 4.527 0.119 -0.248 0.310 412 F C -1.099 174.737 175.800 0.060 0.000 1.082 412 F CA -1.839 56.213 58.000 0.086 0.000 0.929 412 F CB 4.550 43.593 39.000 0.072 0.000 1.254 412 F HN 0.626 9.005 8.300 0.309 0.107 0.455 413 V N 1.600 121.650 119.914 0.227 0.000 2.380 413 V HA 0.339 4.690 4.120 0.125 -0.156 0.286 413 V C -1.217 174.953 176.094 0.127 0.000 1.015 413 V CA -1.079 61.303 62.300 0.137 0.000 0.834 413 V CB 1.889 33.759 31.823 0.079 0.000 1.009 413 V HN 0.017 8.357 8.190 0.250 0.000 0.428 414 I N 8.285 128.918 120.570 0.105 0.000 2.325 414 I HA 0.286 4.718 4.170 0.085 -0.211 0.291 414 I C -0.559 175.591 176.117 0.055 0.000 1.019 414 I CA -0.672 60.674 61.300 0.077 0.000 1.302 414 I CB 0.785 38.820 38.000 0.058 0.000 1.401 414 I HN 0.474 8.745 8.210 0.102 0.000 0.485 415 T N 7.344 121.927 114.554 0.048 0.000 2.824 415 T HA 0.241 4.610 4.350 0.033 0.000 0.282 415 T C -0.784 173.934 174.700 0.029 0.000 0.993 415 T CA -1.626 60.495 62.100 0.036 0.000 0.967 415 T CB 2.012 70.901 68.868 0.034 0.000 0.960 415 T HN 0.142 8.414 8.240 0.053 0.000 0.441 416 G N 5.810 114.624 108.800 0.023 0.000 2.542 416 G HA2 -0.321 3.648 3.960 0.016 0.000 0.235 416 G HA3 -0.321 3.803 3.960 0.019 -0.153 0.235 416 G C -2.358 172.552 174.900 0.017 0.000 1.286 416 G CA -0.109 45.002 45.100 0.019 0.000 0.904 416 G HN 0.095 8.398 8.290 0.022 0.000 0.577 417 V N -2.034 117.889 119.914 0.014 0.000 2.914 417 V HA 0.928 5.055 4.120 0.012 0.000 0.314 417 V C -1.849 174.251 176.094 0.011 0.000 1.084 417 V CA -2.872 59.435 62.300 0.012 0.000 0.963 417 V CB 2.657 34.485 31.823 0.009 0.000 1.025 417 V HN -0.013 8.185 8.190 0.014 0.000 0.432 418 L N 2.866 124.094 121.223 0.008 0.000 2.408 418 L HA 0.350 4.695 4.340 0.008 0.000 0.268 418 L C 0.150 177.023 176.870 0.004 0.000 0.986 418 L CA -0.922 53.922 54.840 0.007 0.000 0.820 418 L CB 2.790 44.853 42.059 0.006 0.000 1.303 418 L HN 0.093 8.328 8.230 0.008 0.000 0.411 419 E N 3.050 123.252 120.200 0.003 0.000 2.007 419 E HA -0.355 3.996 4.350 0.002 0.000 0.194 419 E C 1.323 177.923 176.600 0.000 0.000 0.999 419 E CA 3.132 59.533 56.400 0.002 0.000 0.811 419 E CB -0.048 29.653 29.700 0.002 0.000 0.762 419 E HN 0.528 8.891 8.360 0.004 0.000 0.450 420 S N -1.899 113.801 115.700 -0.001 0.000 2.393 420 S HA -0.302 4.166 4.470 -0.003 0.000 0.235 420 S C -0.181 174.417 174.600 -0.003 0.000 1.061 420 S CA 2.717 60.916 58.200 -0.003 0.000 1.129 420 S CB 0.043 63.240 63.200 -0.005 0.000 1.011 420 S HN -0.098 8.212 8.310 -0.000 0.000 0.436 421 I N -9.472 111.096 120.570 -0.003 0.000 2.994 421 I HA 0.277 4.445 4.170 -0.004 0.000 0.306 421 I C -2.117 173.999 176.117 -0.002 0.000 1.195 421 I CA -2.741 58.557 61.300 -0.004 0.000 1.001 421 I CB 3.137 41.133 38.000 -0.007 0.000 1.244 421 I HN -0.814 7.394 8.210 -0.003 0.000 0.437 422 E N 0.470 120.669 120.200 -0.001 0.000 2.280 422 E HA 0.274 4.626 4.350 0.003 0.000 0.264 422 E C 1.369 177.970 176.600 0.002 0.000 1.064 422 E CA -1.163 55.237 56.400 0.001 0.000 0.900 422 E CB 1.025 30.726 29.700 0.001 0.000 1.123 422 E HN -0.066 8.292 8.360 -0.003 0.000 0.418 423 R N 0.984 121.488 120.500 0.006 0.000 2.178 423 R HA -0.445 3.902 4.340 0.012 0.000 0.257 423 R C 1.405 177.709 176.300 0.007 0.000 1.163 423 R CA 3.854 59.960 56.100 0.010 0.000 0.981 423 R CB -0.312 29.996 30.300 0.014 0.000 0.878 423 R HN 0.529 8.803 8.270 0.007 0.000 0.454 424 D N -2.607 117.795 120.400 0.004 0.000 2.085 424 D HA -0.174 4.468 4.640 0.003 0.000 0.199 424 D C 1.983 178.280 176.300 -0.004 0.000 0.981 424 D CA 3.599 57.599 54.000 0.001 0.000 0.834 424 D CB -0.488 40.312 40.800 -0.000 0.000 0.992 424 D HN 0.178 8.530 8.370 0.004 0.020 0.457 425 E N -0.357 119.839 120.200 -0.006 0.000 2.013 425 E HA -0.382 3.960 4.350 -0.012 0.000 0.202 425 E C 2.270 178.862 176.600 -0.013 0.000 1.018 425 E CA 3.241 59.635 56.400 -0.010 0.000 0.834 425 E CB -0.233 29.462 29.700 -0.008 0.000 0.770 425 E HN 0.097 8.454 8.360 -0.004 0.000 0.459 426 A N -1.972 120.840 122.820 -0.013 0.000 1.927 426 A HA -0.420 3.884 4.320 -0.027 0.000 0.220 426 A C 1.442 179.007 177.584 -0.031 0.000 1.185 426 A CA 3.479 55.502 52.037 -0.024 0.000 0.639 426 A CB -0.759 18.228 19.000 -0.022 0.000 0.820 426 A HN -0.157 7.987 8.150 -0.009 0.000 0.451 427 K N -1.304 119.087 120.400 -0.015 0.000 1.991 427 K HA -0.386 3.929 4.320 -0.009 0.000 0.212 427 K C 2.157 178.749 176.600 -0.014 0.000 1.049 427 K CA 3.267 59.550 56.287 -0.008 0.000 0.932 427 K CB -0.219 32.286 32.500 0.008 0.000 0.717 427 K HN -0.573 7.588 8.250 -0.008 0.084 0.441 428 S N -0.262 115.428 115.700 -0.016 0.000 2.407 428 S HA -0.340 4.116 4.470 -0.023 0.000 0.235 428 S C 2.208 176.783 174.600 -0.042 0.000 1.036 428 S CA 3.233 61.416 58.200 -0.027 0.000 1.013 428 S CB -0.228 62.954 63.200 -0.030 0.000 0.820 428 S HN 0.018 8.320 8.310 -0.013 0.000 0.476 429 L N 2.566 123.772 121.223 -0.028 0.000 1.973 429 L HA -0.290 4.026 4.340 -0.040 0.000 0.208 429 L C 1.532 178.438 176.870 0.060 0.000 1.073 429 L CA 3.075 57.917 54.840 0.004 0.000 0.746 429 L CB -0.048 42.031 42.059 0.032 0.000 0.891 429 L HN -0.694 7.384 8.230 -0.024 0.138 0.433 430 I N -2.096 118.462 120.570 -0.020 0.000 2.315 430 I HA -0.720 3.388 4.170 -0.103 0.000 0.251 430 I C 1.818 177.958 176.117 0.040 0.000 1.125 430 I CA 4.218 65.468 61.300 -0.083 0.000 1.392 430 I CB -0.254 37.586 38.000 -0.267 0.000 1.065 430 I HN -0.500 7.671 8.210 -0.065 0.000 0.424 431 E N -3.104 117.107 120.200 0.019 0.000 2.216 431 E HA -0.214 4.411 4.350 0.057 -0.242 0.192 431 E C 1.803 178.390 176.600 -0.021 0.000 0.988 431 E CA 1.182 57.595 56.400 0.022 0.000 0.834 431 E CB 0.030 29.736 29.700 0.010 0.000 0.772 431 E HN -0.269 8.068 8.360 -0.003 0.020 0.479 432 R N -1.730 118.709 120.500 -0.102 0.000 2.285 432 R HA -0.250 3.980 4.340 -0.182 0.000 0.213 432 R C 0.924 176.997 176.300 -0.378 0.000 1.068 432 R CA 2.220 58.161 56.100 -0.266 0.000 1.004 432 R CB -0.019 30.039 30.300 -0.403 0.000 0.873 432 R HN -0.394 7.683 8.270 -0.079 0.146 0.467 433 Y N -6.275 114.011 120.300 -0.022 0.000 2.445 433 Y HA 0.230 4.944 4.550 -0.007 -0.168 0.247 433 Y C -0.227 175.683 175.900 0.016 0.000 1.129 433 Y CA 0.089 58.182 58.100 -0.011 0.000 1.251 433 Y CB 1.700 40.141 38.460 -0.031 0.000 1.176 433 Y HN -0.925 7.219 8.280 0.057 0.170 0.522 434 G N -2.510 106.373 108.800 0.138 0.000 2.316 434 G HA2 -0.327 3.682 3.960 0.082 0.000 0.203 434 G HA3 -0.327 3.707 3.960 0.123 0.000 0.203 434 G C 0.265 175.252 174.900 0.144 0.000 0.999 434 G CA -0.410 44.761 45.100 0.118 0.000 0.649 434 G HN -0.731 7.478 8.290 0.100 0.142 0.489 435 G N 1.155 110.073 108.800 0.196 0.000 2.630 435 G HA2 -0.137 4.283 3.960 0.318 0.000 0.236 435 G HA3 -0.137 4.051 3.960 0.364 -0.010 0.236 435 G C -1.543 173.495 174.900 0.230 0.000 1.248 435 G CA -0.163 45.111 45.100 0.291 0.000 0.844 435 G HN -0.216 8.129 8.290 0.203 0.066 0.588 436 K N -0.062 120.507 120.400 0.281 0.000 2.166 436 K HA 0.393 4.795 4.320 0.137 0.000 0.245 436 K C -1.408 175.328 176.600 0.226 0.000 0.967 436 K CA -1.241 55.159 56.287 0.188 0.000 0.863 436 K CB 3.434 36.011 32.500 0.129 0.000 1.107 436 K HN 0.079 8.542 8.250 0.355 0.000 0.436 437 V N 1.276 121.276 119.914 0.143 0.000 2.482 437 V HA 0.745 5.232 4.120 0.186 -0.255 0.295 437 V C -0.815 175.333 176.094 0.090 0.000 1.026 437 V CA -1.094 61.285 62.300 0.132 0.000 0.856 437 V CB 1.843 33.721 31.823 0.092 0.000 1.001 437 V HN 0.212 8.466 8.190 0.106 0.000 0.424 438 T N 6.700 121.306 114.554 0.088 0.000 2.921 438 T HA 0.315 4.696 4.350 0.051 0.000 0.297 438 T C 0.361 175.093 174.700 0.054 0.000 1.013 438 T CA -1.509 60.627 62.100 0.059 0.000 0.990 438 T CB 2.300 71.197 68.868 0.048 0.000 1.023 438 T HN 0.320 8.626 8.240 0.110 0.000 0.447 439 G N 6.002 114.827 108.800 0.041 0.000 3.471 439 G HA2 0.027 4.012 3.960 0.042 0.000 0.254 439 G HA3 0.027 4.005 3.960 0.031 0.000 0.254 439 G C -1.387 173.530 174.900 0.029 0.000 1.199 439 G CA -0.339 44.782 45.100 0.036 0.000 1.683 439 G HN 0.482 8.794 8.290 0.037 0.000 0.625 440 N N -1.275 117.443 118.700 0.029 0.000 2.516 440 N HA 0.029 4.780 4.740 0.018 0.000 0.268 440 N C -1.698 173.823 175.510 0.017 0.000 1.096 440 N CA -0.328 52.734 53.050 0.020 0.000 0.954 440 N CB 3.887 42.384 38.487 0.016 0.000 1.676 440 N HN -0.494 7.796 8.380 0.036 0.112 0.490 441 V N 2.709 122.629 119.914 0.010 0.000 2.572 441 V HA -0.116 4.005 4.120 0.002 0.000 0.291 441 V C -0.325 175.767 176.094 -0.005 0.000 1.039 441 V CA 0.736 63.037 62.300 0.002 0.000 1.055 441 V CB 0.124 31.946 31.823 -0.002 0.000 0.969 441 V HN 0.257 8.453 8.190 0.010 0.000 0.482 442 S N 6.910 122.603 115.700 -0.012 0.000 2.704 442 S HA 0.360 4.823 4.470 -0.012 0.000 0.296 442 S C -1.120 173.463 174.600 -0.028 0.000 1.138 442 S CA -1.830 56.361 58.200 -0.015 0.000 0.875 442 S CB 1.652 64.846 63.200 -0.010 0.000 1.151 442 S HN 0.061 8.362 8.310 -0.016 0.000 0.500 443 K N -0.380 120.005 120.400 -0.026 0.000 2.366 443 K HA -0.134 4.163 4.320 -0.038 0.000 0.198 443 K C 0.645 177.219 176.600 -0.043 0.000 1.044 443 K CA 1.366 57.633 56.287 -0.034 0.000 0.973 443 K CB 0.039 32.524 32.500 -0.026 0.000 0.767 443 K HN 0.354 8.592 8.250 -0.019 0.000 0.475 444 K N -3.639 116.738 120.400 -0.038 0.000 2.361 444 K HA 0.069 4.362 4.320 -0.045 0.000 0.196 444 K C -0.134 176.426 176.600 -0.067 0.000 1.039 444 K CA -0.696 55.565 56.287 -0.043 0.000 1.001 444 K CB -0.058 32.427 32.500 -0.025 0.000 0.795 444 K HN -0.406 7.786 8.250 -0.029 0.041 0.495 445 T N 2.292 116.805 114.554 -0.069 0.000 2.849 445 T HA -0.282 4.011 4.350 -0.094 0.000 0.289 445 T C -0.513 174.086 174.700 -0.167 0.000 1.010 445 T CA 2.291 64.332 62.100 -0.099 0.000 1.161 445 T CB 0.346 69.171 68.868 -0.072 0.000 0.989 445 T HN -0.876 7.176 8.240 -0.052 0.157 0.523 446 N N 5.663 124.220 118.700 -0.239 0.000 2.387 446 N HA -0.007 4.545 4.740 -0.313 0.000 0.176 446 N C -0.824 174.353 175.510 -0.553 0.000 1.022 446 N CA 2.784 55.636 53.050 -0.330 0.000 0.883 446 N CB 1.887 40.237 38.487 -0.228 0.000 1.019 446 N HN -0.056 8.172 8.380 -0.254 0.000 0.435 447 Y N -5.629 114.428 120.300 -0.404 0.000 2.562 447 Y HA 0.410 5.051 4.550 -0.124 -0.165 0.345 447 Y C -2.146 173.708 175.900 -0.075 0.000 1.045 447 Y CA -0.969 56.998 58.100 -0.221 0.000 1.028 447 Y CB 4.876 43.219 38.460 -0.195 0.000 1.297 447 Y HN -0.359 7.710 8.280 -0.353 0.000 0.463 448 L N 1.656 122.976 121.223 0.162 0.000 2.318 448 L HA 0.494 5.002 4.340 0.137 -0.086 0.277 448 L C -1.773 175.198 176.870 0.168 0.000 1.008 448 L CA -1.172 53.749 54.840 0.134 0.000 0.846 448 L CB 2.495 44.590 42.059 0.061 0.000 1.220 448 L HN 0.759 8.983 8.230 0.168 0.107 0.423 449 V N 9.681 129.709 119.914 0.190 0.000 2.397 449 V HA 0.135 4.577 4.120 0.146 -0.235 0.262 449 V C -0.532 175.616 176.094 0.090 0.000 1.047 449 V CA 0.440 62.827 62.300 0.144 0.000 1.003 449 V CB -0.599 31.303 31.823 0.131 0.000 1.037 449 V HN 0.164 8.397 8.190 0.216 0.087 0.480 450 M N 6.800 126.444 119.600 0.073 0.000 2.371 450 M HA 0.142 4.651 4.480 0.048 0.000 0.301 450 M C -0.424 175.899 176.300 0.039 0.000 1.173 450 M CA 0.205 55.535 55.300 0.051 0.000 1.020 450 M CB 2.118 34.745 32.600 0.045 0.000 1.490 450 M HN 0.569 8.908 8.290 0.081 0.000 0.485 451 G N -1.003 107.815 108.800 0.030 0.000 3.508 451 G HA2 0.551 4.524 3.960 0.022 0.000 0.172 451 G HA3 0.551 4.524 3.960 0.022 0.000 0.172 451 G C -1.538 173.373 174.900 0.018 0.000 1.231 451 G CA 0.058 45.171 45.100 0.023 0.000 1.218 451 G HN -0.189 8.118 8.290 0.029 0.000 0.709 452 R N -0.006 120.503 120.500 0.016 0.000 2.923 452 R HA 0.305 4.653 4.340 0.013 0.000 0.252 452 R C -0.607 175.701 176.300 0.013 0.000 1.130 452 R CA -1.141 54.967 56.100 0.013 0.000 1.043 452 R CB 2.267 32.573 30.300 0.010 0.000 1.205 452 R HN -0.466 7.814 8.270 0.016 0.000 0.495 453 D N -1.712 118.694 120.400 0.011 0.000 2.755 453 D HA -0.310 4.335 4.640 0.009 0.000 0.228 453 D C -1.714 174.593 176.300 0.012 0.000 1.172 453 D CA 1.326 55.332 54.000 0.010 0.000 0.630 453 D CB -0.781 40.024 40.800 0.009 0.000 1.040 453 D HN 0.408 8.784 8.370 0.010 0.000 0.418 454 S N -1.093 114.615 115.700 0.013 0.000 2.617 454 S HA 0.145 4.624 4.470 0.015 0.000 0.283 454 S C 0.014 174.621 174.600 0.013 0.000 1.189 454 S CA 0.193 58.402 58.200 0.015 0.000 1.036 454 S CB 1.730 64.941 63.200 0.019 0.000 1.014 454 S HN -0.548 7.747 8.310 0.013 0.023 0.522 455 G N 1.185 109.992 108.800 0.013 0.000 2.572 455 G HA2 0.147 4.112 3.960 0.009 0.000 0.261 455 G HA3 0.147 4.113 3.960 0.010 0.000 0.261 455 G C 0.182 175.088 174.900 0.010 0.000 1.197 455 G CA -0.631 44.475 45.100 0.010 0.000 0.870 455 G HN 0.335 8.633 8.290 0.014 0.000 0.548 456 Q N -1.073 118.732 119.800 0.008 0.000 2.408 456 Q HA -0.070 4.275 4.340 0.009 0.000 0.205 456 Q C 1.424 177.428 176.000 0.006 0.000 0.919 456 Q CA 1.911 57.719 55.803 0.007 0.000 0.932 456 Q CB 0.196 28.938 28.738 0.006 0.000 1.058 456 Q HN 0.200 8.474 8.270 0.007 0.000 0.517 457 S N 1.126 116.829 115.700 0.006 0.000 2.402 457 S HA -0.328 4.144 4.470 0.002 0.000 0.229 457 S C 1.662 176.264 174.600 0.004 0.000 1.021 457 S CA 3.118 61.320 58.200 0.004 0.000 0.974 457 S CB -0.454 62.748 63.200 0.004 0.000 0.800 457 S HN 0.027 8.294 8.310 0.006 0.047 0.484 458 K N 0.731 121.135 120.400 0.007 0.000 2.063 458 K HA -0.271 4.054 4.320 0.007 0.000 0.208 458 K C 1.950 178.553 176.600 0.006 0.000 1.048 458 K CA 2.861 59.154 56.287 0.009 0.000 0.928 458 K CB -0.500 32.009 32.500 0.016 0.000 0.713 458 K HN 0.102 8.342 8.250 0.009 0.015 0.442 459 S N -1.763 113.941 115.700 0.007 0.000 2.345 459 S HA -0.378 4.095 4.470 0.005 0.000 0.220 459 S C 1.810 176.409 174.600 -0.003 0.000 1.031 459 S CA 3.182 61.385 58.200 0.004 0.000 0.996 459 S CB -0.249 62.956 63.200 0.007 0.000 0.882 459 S HN -0.296 8.019 8.310 0.009 0.000 0.445 460 D N 2.366 122.764 120.400 -0.002 0.000 2.177 460 D HA -0.409 4.228 4.640 -0.006 0.000 0.189 460 D C 1.901 178.195 176.300 -0.010 0.000 1.002 460 D CA 3.057 57.053 54.000 -0.006 0.000 0.845 460 D CB 0.051 40.849 40.800 -0.004 0.000 0.960 460 D HN -0.670 7.700 8.370 0.000 0.000 0.447 461 K N -0.934 119.460 120.400 -0.009 0.000 2.044 461 K HA -0.379 3.933 4.320 -0.013 0.000 0.210 461 K C 1.912 178.500 176.600 -0.020 0.000 1.049 461 K CA 2.822 59.101 56.287 -0.013 0.000 0.927 461 K CB -0.295 32.200 32.500 -0.009 0.000 0.713 461 K HN -0.562 7.685 8.250 -0.005 0.000 0.443 462 A N -1.368 121.441 122.820 -0.019 0.000 1.869 462 A HA -0.347 3.951 4.320 -0.037 0.000 0.218 462 A C 2.211 179.770 177.584 -0.042 0.000 1.203 462 A CA 2.986 55.005 52.037 -0.031 0.000 0.638 462 A CB -0.949 18.037 19.000 -0.023 0.000 0.831 462 A HN -0.397 7.746 8.150 -0.012 0.000 0.450 463 A N -1.289 121.511 122.820 -0.033 0.000 1.873 463 A HA -0.393 3.899 4.320 -0.046 0.000 0.218 463 A C 1.783 179.346 177.584 -0.036 0.000 1.193 463 A CA 2.745 54.761 52.037 -0.035 0.000 0.629 463 A CB -0.386 18.600 19.000 -0.023 0.000 0.826 463 A HN 0.188 8.324 8.150 -0.023 0.000 0.447 464 A N -1.480 121.323 122.820 -0.028 0.000 1.869 464 A HA -0.321 3.984 4.320 -0.024 0.000 0.218 464 A C 2.134 179.698 177.584 -0.033 0.000 1.203 464 A CA 2.674 54.695 52.037 -0.026 0.000 0.638 464 A CB -0.451 18.537 19.000 -0.020 0.000 0.831 464 A HN -0.423 7.713 8.150 -0.024 0.000 0.450 465 L N -3.876 117.325 121.223 -0.038 0.000 2.201 465 L HA -0.153 4.164 4.340 -0.038 0.000 0.212 465 L C 1.022 177.856 176.870 -0.059 0.000 1.105 465 L CA 1.019 55.833 54.840 -0.045 0.000 0.775 465 L CB 0.288 42.320 42.059 -0.046 0.000 0.913 465 L HN -0.076 8.133 8.230 -0.035 0.000 0.440 466 G N -1.746 107.013 108.800 -0.068 0.000 2.526 466 G HA2 -0.247 3.737 3.960 -0.078 0.000 0.225 466 G HA3 -0.247 3.663 3.960 -0.083 0.000 0.225 466 G C -0.994 173.825 174.900 -0.134 0.000 1.120 466 G CA -0.439 44.608 45.100 -0.088 0.000 0.904 466 G HN -0.308 7.796 8.290 -0.061 0.149 0.498 467 T N 1.607 116.079 114.554 -0.137 0.000 2.823 467 T HA 0.066 4.248 4.350 -0.281 0.000 0.279 467 T C -0.666 173.907 174.700 -0.212 0.000 0.998 467 T CA -0.134 61.845 62.100 -0.202 0.000 0.994 467 T CB 2.127 70.908 68.868 -0.144 0.000 0.960 467 T HN -0.177 7.898 8.240 -0.100 0.104 0.448 468 K N 6.091 126.258 120.400 -0.388 0.000 2.349 468 K HA 0.126 4.364 4.320 -0.137 0.000 0.289 468 K C -1.041 175.560 176.600 0.001 0.000 1.064 468 K CA -0.823 55.310 56.287 -0.257 0.000 0.947 468 K CB 0.495 32.685 32.500 -0.517 0.000 1.007 468 K HN -0.146 7.721 8.250 -0.639 0.000 0.478 469 I N 5.560 126.159 120.570 0.050 0.000 2.395 469 I HA 0.175 4.570 4.170 0.110 -0.159 0.289 469 I C 0.377 176.575 176.117 0.135 0.000 1.023 469 I CA -0.064 61.292 61.300 0.093 0.000 1.350 469 I CB 0.463 38.492 38.000 0.049 0.000 1.409 469 I HN 0.338 8.558 8.210 0.017 0.000 0.507 470 I N 1.736 122.399 120.570 0.155 0.000 3.195 470 I HA 0.640 4.867 4.170 0.096 0.000 0.313 470 I C -2.318 173.853 176.117 0.090 0.000 1.237 470 I CA -2.012 59.363 61.300 0.124 0.000 0.963 470 I CB 4.309 42.395 38.000 0.143 0.000 1.278 470 I HN 0.533 8.842 8.210 0.165 0.000 0.460 471 D N -1.845 118.589 120.400 0.057 0.000 2.442 471 D HA 0.572 5.396 4.640 0.046 -0.157 0.254 471 D C 1.336 177.648 176.300 0.020 0.000 1.069 471 D CA -1.488 52.535 54.000 0.038 0.000 1.017 471 D CB 1.878 42.694 40.800 0.027 0.000 1.172 471 D HN 0.007 8.407 8.370 0.049 0.000 0.561 472 E N -1.481 118.726 120.200 0.010 0.000 2.164 472 E HA -0.530 3.811 4.350 -0.016 0.000 0.206 472 E C 1.427 178.014 176.600 -0.021 0.000 1.032 472 E CA 3.848 60.243 56.400 -0.009 0.000 0.832 472 E CB -0.620 29.076 29.700 -0.007 0.000 0.742 472 E HN 0.538 8.907 8.360 0.015 0.000 0.460 473 D N -0.204 120.189 120.400 -0.012 0.000 2.084 473 D HA -0.313 4.313 4.640 -0.023 0.000 0.194 473 D C 1.975 178.258 176.300 -0.028 0.000 0.990 473 D CA 3.697 57.686 54.000 -0.018 0.000 0.826 473 D CB -0.366 40.429 40.800 -0.008 0.000 0.971 473 D HN -0.488 7.953 8.370 -0.003 -0.072 0.453 474 G N -1.125 107.666 108.800 -0.015 0.000 2.442 474 G HA2 -0.319 3.627 3.960 -0.025 0.000 0.219 474 G HA3 -0.319 3.644 3.960 0.004 0.000 0.219 474 G C 1.294 176.155 174.900 -0.065 0.000 1.141 474 G CA 2.073 47.160 45.100 -0.022 0.000 0.763 474 G HN -0.621 7.818 8.290 -0.000 -0.149 0.554 475 L N 1.240 122.420 121.223 -0.070 0.000 2.017 475 L HA -0.269 3.973 4.340 -0.164 0.000 0.208 475 L C 1.494 178.258 176.870 -0.175 0.000 1.073 475 L CA 2.622 57.376 54.840 -0.144 0.000 0.745 475 L CB -0.100 41.867 42.059 -0.153 0.000 0.894 475 L HN -0.411 7.689 8.230 -0.041 0.106 0.432 476 L N -2.885 118.265 121.223 -0.122 0.000 1.989 476 L HA -0.584 3.674 4.340 -0.136 0.000 0.211 476 L C 2.451 179.244 176.870 -0.129 0.000 1.071 476 L CA 3.237 58.007 54.840 -0.117 0.000 0.749 476 L CB -0.956 41.062 42.059 -0.068 0.000 0.890 476 L HN -0.578 7.598 8.230 -0.090 0.000 0.431 477 N N -0.285 118.356 118.700 -0.099 0.000 2.137 477 N HA -0.347 4.346 4.740 -0.078 0.000 0.190 477 N C 2.103 177.540 175.510 -0.120 0.000 1.017 477 N CA 3.481 56.478 53.050 -0.089 0.000 0.859 477 N CB 0.204 38.654 38.487 -0.061 0.000 1.002 477 N HN -0.552 7.779 8.380 -0.081 0.000 0.428 478 L N -1.919 119.213 121.223 -0.153 0.000 2.349 478 L HA -0.207 4.045 4.340 -0.146 0.000 0.220 478 L C 2.562 179.302 176.870 -0.218 0.000 1.130 478 L CA 2.483 57.215 54.840 -0.180 0.000 0.791 478 L CB -0.108 41.818 42.059 -0.223 0.000 0.918 478 L HN -0.400 7.647 8.230 -0.150 0.093 0.444 479 I N -3.484 116.922 120.570 -0.273 0.000 3.427 479 I HA -0.165 3.711 4.170 -0.491 0.000 0.288 479 I C 0.540 176.507 176.117 -0.250 0.000 1.249 479 I CA 2.068 63.126 61.300 -0.404 0.000 1.421 479 I CB 0.226 37.886 38.000 -0.567 0.000 1.086 479 I HN 0.299 8.157 8.210 -0.235 0.210 0.448 480 R N -1.912 118.494 120.500 -0.156 0.000 2.254 480 R HA 0.039 4.328 4.340 -0.086 0.000 0.193 480 R C 1.394 177.652 176.300 -0.071 0.000 0.929 480 R CA 2.098 58.142 56.100 -0.093 0.000 1.038 480 R CB 0.668 30.927 30.300 -0.067 0.000 1.009 480 R HN -0.057 7.948 8.270 -0.152 0.175 0.512 481 T N -2.113 112.394 114.554 -0.077 0.000 3.010 481 T HA -0.045 4.282 4.350 -0.038 0.000 0.252 481 T C 0.712 175.384 174.700 -0.047 0.000 1.047 481 T CA 0.839 62.907 62.100 -0.052 0.000 1.140 481 T CB 0.936 69.776 68.868 -0.046 0.000 0.885 481 T HN -0.012 8.167 8.240 -0.100 0.000 0.464 482 M N 3.458 123.018 119.600 -0.067 0.000 2.245 482 M HA 0.163 4.628 4.480 -0.025 0.000 0.344 482 M C -1.475 174.804 176.300 -0.036 0.000 1.170 482 M CA -2.224 53.048 55.300 -0.047 0.000 1.135 482 M CB -1.344 31.219 32.600 -0.062 0.000 1.574 482 M HN -0.733 7.499 8.290 -0.097 0.000 0.452 483 P HA 0.057 4.474 4.420 -0.005 0.000 0.282 483 P C -1.086 176.217 177.300 0.005 0.000 1.286 483 P CA -0.454 62.644 63.100 -0.002 0.000 0.777 483 P CB 1.093 32.797 31.700 0.006 0.000 1.184 484 G N -3.547 105.262 108.800 0.014 0.000 2.630 484 G HA2 0.322 4.304 3.960 0.037 0.000 0.296 484 G HA3 0.322 4.300 3.960 0.030 0.000 0.296 484 G C -1.857 173.060 174.900 0.027 0.000 1.285 484 G CA -0.969 44.148 45.100 0.028 0.000 0.958 484 G HN -0.049 8.248 8.290 0.012 0.000 0.479 485 K N -1.812 118.609 120.400 0.034 0.000 2.480 485 K HA 0.129 4.461 4.320 0.019 0.000 0.258 485 K C -1.399 175.215 176.600 0.023 0.000 0.990 485 K CA -1.412 54.891 56.287 0.026 0.000 0.857 485 K CB 2.763 35.281 32.500 0.030 0.000 1.384 485 K HN -0.240 8.037 8.250 0.045 0.000 0.446 486 K N 1.013 121.421 120.400 0.012 0.000 2.264 486 K HA 0.184 4.510 4.320 0.009 0.000 0.277 486 K C 0.107 176.706 176.600 -0.001 0.000 1.067 486 K CA -0.649 55.640 56.287 0.004 0.000 0.900 486 K CB -0.414 32.081 32.500 -0.008 0.000 1.124 486 K HN 0.193 8.448 8.250 0.009 0.000 0.469 487 S N 4.637 120.342 115.700 0.007 0.000 2.584 487 S HA -0.070 4.407 4.470 0.013 0.000 0.270 487 S C 1.037 175.622 174.600 -0.024 0.000 1.346 487 S CA -0.098 58.108 58.200 0.010 0.000 1.018 487 S CB 1.183 64.404 63.200 0.034 0.000 0.899 487 S HN 0.071 8.542 8.310 0.015 -0.152 0.542 488 K N 3.116 123.496 120.400 -0.032 0.000 2.103 488 K HA -0.216 4.001 4.320 -0.172 0.000 0.207 488 K C 0.187 176.608 176.600 -0.298 0.000 1.048 488 K CA 1.765 57.967 56.287 -0.141 0.000 0.930 488 K CB 0.181 32.637 32.500 -0.073 0.000 0.716 488 K HN 0.225 8.476 8.250 0.003 0.000 0.444 489 Y N -2.396 117.907 120.300 0.004 0.000 2.457 489 Y HA 0.082 4.633 4.550 0.002 0.000 0.343 489 Y C -1.188 174.713 175.900 0.000 0.000 0.994 489 Y CA -0.520 57.581 58.100 0.002 0.000 1.031 489 Y CB 2.312 40.772 38.460 0.000 0.000 1.246 489 Y HN -0.759 7.577 8.280 0.114 0.011 0.449 490 E N 3.694 124.003 120.200 0.181 0.000 2.242 490 E HA 0.213 4.609 4.350 0.076 0.000 0.275 490 E C -0.766 175.884 176.600 0.084 0.000 1.002 490 E CA -0.679 55.779 56.400 0.098 0.000 0.841 490 E CB 1.683 31.421 29.700 0.062 0.000 1.109 490 E HN 0.090 8.577 8.360 0.212 0.000 0.394 491 I N 3.526 124.123 120.570 0.045 0.000 2.330 491 I HA 0.097 4.281 4.170 0.022 0.000 0.289 491 I C -0.585 175.539 176.117 0.013 0.000 1.001 491 I CA -1.119 60.194 61.300 0.022 0.000 1.193 491 I CB 1.170 39.173 38.000 0.005 0.000 1.345 491 I HN 0.253 8.485 8.210 0.037 0.000 0.461 492 A N 7.282 130.108 122.820 0.011 0.000 2.307 492 A HA -0.143 4.183 4.320 0.010 0.000 0.271 492 A C 0.066 177.650 177.584 -0.001 0.000 1.188 492 A CA 0.070 52.111 52.037 0.006 0.000 0.810 492 A CB 0.473 19.476 19.000 0.005 0.000 1.123 492 A HN 0.124 8.280 8.150 0.011 0.000 0.509 493 V N -1.986 117.927 119.914 -0.002 0.000 4.374 493 V HA -0.296 3.821 4.120 -0.004 0.000 0.218 493 V C -0.930 175.158 176.094 -0.010 0.000 0.599 493 V CA 1.254 63.550 62.300 -0.006 0.000 0.843 493 V CB 0.021 31.839 31.823 -0.008 0.000 0.841 493 V HN 0.181 8.371 8.190 0.000 0.000 1.012 494 E N -1.101 119.094 120.200 -0.008 0.000 2.222 494 E HA -0.030 4.307 4.350 -0.021 0.000 0.312 494 E C -1.089 175.501 176.600 -0.017 0.000 1.263 494 E CA -0.245 56.146 56.400 -0.015 0.000 1.356 494 E CB -2.056 27.636 29.700 -0.012 0.000 1.180 494 E HN -0.004 8.334 8.360 -0.004 0.020 0.494 495 T N 1.152 115.696 114.554 -0.017 0.000 2.843 495 T HA 0.112 4.452 4.350 -0.017 0.000 0.302 495 T C -1.355 173.335 174.700 -0.018 0.000 1.232 495 T CA -1.018 61.072 62.100 -0.016 0.000 1.009 495 T CB 2.262 71.125 68.868 -0.009 0.000 1.254 495 T HN -0.305 7.863 8.240 -0.017 0.062 0.504 496 E N 0.000 120.190 120.200 -0.017 0.000 2.725 496 E HA 0.000 4.337 4.350 -0.021 0.000 0.291 496 E CA 0.000 56.390 56.400 -0.017 0.000 0.976 496 E CB 0.000 29.691 29.700 -0.015 0.000 0.812 496 E HN 0.000 8.352 8.360 -0.014 0.000 0.440