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 1bak_1_A DATA FIRST_RESID 552 DATA SEQUENCE GSHMGKDCIM HGYMSKMGNP FLTQWQRRYF YLFPNRLEWR GEGEAPQSLL DATA SEQUENCE TMEEIQSVEE TQIKERKCLL LKIRGGKQFI LQCDSDPELV QWKKELRDAY DATA SEQUENCE REAQQLVQRV PKMKNKPRS 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 552 G HA2 0.000 nan 3.960 nan 0.000 0.244 552 G HA3 0.000 3.950 3.960 -0.016 0.000 0.244 552 G C 0.000 175.014 174.900 0.189 0.000 0.946 552 G CA 0.000 45.153 45.100 0.089 0.000 0.502 553 S N 0.580 116.420 115.700 0.235 0.000 3.341 553 S HA -0.159 4.363 4.470 0.088 0.000 0.414 553 S C -0.184 174.545 174.600 0.215 0.000 0.869 553 S CA -0.020 58.270 58.200 0.150 0.000 1.349 553 S CB 0.172 63.416 63.200 0.074 0.000 0.938 553 S HN 0.088 8.517 8.310 0.199 0.000 0.615 554 H N 1.548 120.612 119.070 -0.011 0.000 1.762 554 H HA 0.175 4.725 4.556 -0.010 0.000 0.147 554 H C -0.953 174.366 175.328 -0.015 0.000 1.063 554 H CA 0.164 56.205 56.048 -0.011 0.000 1.081 554 H CB 0.759 30.515 29.762 -0.010 0.000 0.814 554 H HN -0.076 8.186 8.280 -0.029 0.000 0.296 555 M N 0.167 119.330 119.600 -0.728 0.000 2.294 555 M HA 0.411 4.740 4.480 -0.252 0.000 0.280 555 M C -1.943 174.074 176.300 -0.472 0.000 1.085 555 M CA 0.236 55.274 55.300 -0.437 0.000 0.969 555 M CB 2.532 34.985 32.600 -0.245 0.000 1.770 555 M HN -0.445 6.716 8.290 -1.882 0.000 0.485 556 G N 2.302 110.945 108.800 -0.263 0.000 3.251 556 G HA2 0.252 4.090 3.960 -0.205 0.000 0.248 556 G HA3 0.252 4.109 3.960 -0.172 0.000 0.248 556 G C -2.083 172.724 174.900 -0.155 0.000 1.320 556 G CA -0.059 44.923 45.100 -0.198 0.000 0.982 556 G HN -0.158 8.011 8.290 -0.202 0.000 0.575 557 K N 0.741 121.050 120.400 -0.151 0.000 2.729 557 K HA 0.178 4.402 4.320 -0.160 0.000 0.269 557 K C -1.648 174.808 176.600 -0.240 0.000 1.065 557 K CA -0.501 55.687 56.287 -0.167 0.000 1.000 557 K CB 1.693 34.112 32.500 -0.135 0.000 1.283 557 K HN -0.065 8.097 8.250 -0.147 0.000 0.491 558 D N 2.655 122.872 120.400 -0.303 0.000 1.966 558 D HA -0.125 4.183 4.640 -0.554 0.000 0.292 558 D C -0.169 175.674 176.300 -0.762 0.000 1.078 558 D CA 0.184 53.857 54.000 -0.546 0.000 0.850 558 D CB 0.481 41.014 40.800 -0.446 0.000 1.006 558 D HN 0.075 8.299 8.370 -0.243 0.000 0.362 559 C N 2.102 120.992 119.300 -0.683 0.000 2.610 559 C HA -0.198 3.940 4.460 -0.538 0.000 0.382 559 C C 0.865 175.721 174.990 -0.224 0.000 1.287 559 C CA 0.914 59.666 59.018 -0.444 0.000 1.640 559 C CB -0.405 27.170 27.740 -0.274 0.000 2.335 559 C HN 0.048 7.965 8.230 -0.523 0.000 0.577 560 I N 8.584 129.046 120.570 -0.181 0.000 2.188 560 I HA -0.130 3.960 4.170 -0.134 0.000 0.237 560 I C 0.188 176.228 176.117 -0.128 0.000 1.073 560 I CA 1.859 63.070 61.300 -0.148 0.000 1.359 560 I CB 0.809 38.710 38.000 -0.164 0.000 1.083 560 I HN -0.163 7.941 8.210 -0.177 0.000 0.412 561 M N -1.188 118.263 119.600 -0.249 0.000 2.327 561 M HA 0.332 4.710 4.480 -0.170 0.000 0.298 561 M C -2.519 173.545 176.300 -0.393 0.000 1.065 561 M CA -0.873 54.150 55.300 -0.462 0.000 0.916 561 M CB 3.061 35.008 32.600 -1.089 0.000 1.630 561 M HN -0.660 7.466 8.290 -0.273 0.000 0.442 562 H N -1.016 117.957 119.070 -0.160 0.000 2.980 562 H HA 0.446 5.221 4.556 0.365 0.000 0.367 562 H C -1.115 174.413 175.328 0.333 0.000 1.206 562 H CA -2.272 53.899 56.048 0.204 0.000 1.126 562 H CB 3.611 33.570 29.762 0.328 0.000 1.838 562 H HN 0.171 8.415 8.280 -0.060 0.000 0.552 563 G N -1.203 107.762 108.800 0.275 0.000 2.332 563 G HA2 -0.141 3.780 3.960 -0.066 0.000 0.265 563 G HA3 -0.141 3.822 3.960 0.005 0.000 0.265 563 G C -3.164 171.273 174.900 -0.772 0.000 1.329 563 G CA 0.091 45.121 45.100 -0.117 0.000 0.949 563 G HN -0.180 8.207 8.290 0.161 0.000 0.476 564 Y N 2.331 122.124 120.300 -0.846 0.000 2.336 564 Y HA 0.086 4.056 4.550 -0.967 0.000 0.335 564 Y C -1.133 174.512 175.900 -0.425 0.000 1.046 564 Y CA -0.351 57.306 58.100 -0.738 0.000 1.198 564 Y CB 0.667 38.818 38.460 -0.515 0.000 1.182 564 Y HN 0.168 8.254 8.280 -0.323 0.000 0.502 565 M N 7.146 126.762 119.600 0.027 0.000 2.224 565 M HA 0.232 4.510 4.480 -0.336 0.000 0.281 565 M C -1.631 174.690 176.300 0.035 0.000 1.025 565 M CA -0.708 54.469 55.300 -0.205 0.000 0.954 565 M CB 4.541 36.748 32.600 -0.655 0.000 1.639 565 M HN 0.930 9.295 8.290 0.307 0.109 0.461 566 S N 4.532 120.150 115.700 -0.137 0.000 2.475 566 S HA 0.280 4.901 4.470 0.127 -0.075 0.281 566 S C -1.549 172.999 174.600 -0.086 0.000 1.198 566 S CA -0.210 57.967 58.200 -0.038 0.000 1.063 566 S CB 1.740 64.874 63.200 -0.111 0.000 0.972 566 S HN 0.372 8.533 8.310 -0.248 0.000 0.486 567 K N 7.055 127.464 120.400 0.016 0.000 2.557 567 K HA 0.947 5.542 4.320 -0.036 -0.297 0.257 567 K C -1.795 174.838 176.600 0.055 0.000 0.933 567 K CA -0.696 55.541 56.287 -0.082 0.000 0.820 567 K CB 2.969 35.206 32.500 -0.438 0.000 1.330 567 K HN -0.174 8.186 8.250 0.184 0.000 0.432 568 M N 1.183 120.887 119.600 0.173 0.000 3.370 568 M HA -0.057 4.667 4.480 0.407 0.000 0.283 568 M C -1.735 174.735 176.300 0.284 0.000 0.854 568 M CA 0.405 55.873 55.300 0.281 0.000 0.892 568 M CB 2.346 35.083 32.600 0.228 0.000 1.663 568 M HN -0.019 8.391 8.290 0.200 0.000 0.573 569 G N -0.621 108.315 108.800 0.226 0.000 3.016 569 G HA2 -0.407 3.616 3.960 0.106 0.000 0.518 569 G HA3 -0.407 3.611 3.960 0.097 0.000 0.518 569 G C -2.097 172.838 174.900 0.058 0.000 1.586 569 G CA 0.297 45.470 45.100 0.121 0.000 1.051 569 G HN 0.213 8.648 8.290 0.241 0.000 0.572 570 N N -1.555 117.094 118.700 -0.085 0.000 2.473 570 N HA 0.045 4.765 4.740 -0.033 0.000 0.319 570 N C -1.701 173.652 175.510 -0.262 0.000 0.632 570 N CA 0.949 53.919 53.050 -0.133 0.000 0.968 570 N CB 0.071 38.454 38.487 -0.174 0.000 2.133 570 N HN 0.028 8.308 8.380 -0.166 0.000 1.457 571 P HA -0.015 4.134 4.420 -0.453 0.000 0.225 571 P C -0.825 176.054 177.300 -0.702 0.000 1.156 571 P CA 0.999 63.623 63.100 -0.795 0.000 0.787 571 P CB 0.207 31.148 31.700 -1.264 0.000 0.802 572 F N -1.103 118.819 119.950 -0.045 0.000 2.564 572 F HA 0.231 4.717 4.527 -0.070 0.000 0.361 572 F C -1.310 174.411 175.800 -0.133 0.000 1.161 572 F CA -1.834 56.121 58.000 -0.075 0.000 1.198 572 F CB -0.761 38.198 39.000 -0.068 0.000 1.424 572 F HN -0.562 7.362 8.300 -0.588 0.023 0.517 573 L N 4.621 125.815 121.223 -0.048 0.000 2.387 573 L HA 0.148 4.303 4.340 -0.307 0.000 0.267 573 L C -0.174 176.481 176.870 -0.359 0.000 1.197 573 L CA 0.227 54.941 54.840 -0.211 0.000 1.070 573 L CB -0.576 41.459 42.059 -0.041 0.000 1.349 573 L HN 0.274 8.488 8.230 -0.027 0.000 0.422 574 T N 3.753 118.049 114.554 -0.430 0.000 3.028 574 T HA 0.224 4.354 4.350 -0.367 0.000 0.250 574 T C -1.110 173.261 174.700 -0.548 0.000 0.979 574 T CA 0.344 62.209 62.100 -0.391 0.000 1.004 574 T CB 1.284 70.044 68.868 -0.179 0.000 1.120 574 T HN 0.142 8.138 8.240 -0.374 0.020 0.482 575 Q N 0.616 120.091 119.800 -0.542 0.000 2.269 575 Q HA 0.225 4.305 4.340 -0.434 0.000 0.263 575 Q C -0.913 174.900 176.000 -0.310 0.000 0.983 575 Q CA -0.802 54.768 55.803 -0.389 0.000 0.777 575 Q CB 0.968 29.618 28.738 -0.147 0.000 1.273 575 Q HN -0.254 7.746 8.270 -0.450 0.000 0.440 576 W N 2.680 123.997 121.300 0.028 0.000 2.166 576 W HA 0.299 4.986 4.660 0.044 0.000 0.364 576 W C -0.512 176.023 176.519 0.027 0.000 1.344 576 W CA -0.498 56.862 57.345 0.026 0.000 1.471 576 W CB 0.938 30.398 29.460 -0.001 0.000 1.220 576 W HN 0.027 8.283 8.180 0.127 0.000 0.666 577 Q N 0.088 120.053 119.800 0.274 0.000 2.305 577 Q HA 0.233 4.665 4.340 0.153 0.000 0.271 577 Q C -1.676 174.413 176.000 0.148 0.000 1.046 577 Q CA -0.757 55.153 55.803 0.179 0.000 0.798 577 Q CB 3.332 32.170 28.738 0.167 0.000 1.286 577 Q HN 0.192 8.650 8.270 0.314 0.000 0.435 578 R N 3.875 124.427 120.500 0.087 0.000 2.234 578 R HA -0.048 4.264 4.340 -0.047 0.000 0.324 578 R C -0.751 175.739 176.300 0.316 0.000 1.054 578 R CA 0.259 56.355 56.100 -0.007 0.000 0.912 578 R CB 0.739 30.817 30.300 -0.371 0.000 1.030 578 R HN 0.308 8.628 8.270 0.083 0.000 0.455 579 R N 1.878 122.631 120.500 0.422 0.000 2.808 579 R HA 0.241 4.823 4.340 0.402 0.000 0.272 579 R C -2.220 174.268 176.300 0.313 0.000 0.995 579 R CA -1.672 54.645 56.100 0.363 0.000 0.917 579 R CB 4.138 34.492 30.300 0.091 0.000 1.217 579 R HN -0.320 8.145 8.270 0.325 0.000 0.471 580 Y N 1.418 121.642 120.300 -0.127 0.000 2.350 580 Y HA 0.151 4.800 4.550 -0.021 -0.112 0.340 580 Y C -1.794 173.929 175.900 -0.294 0.000 1.006 580 Y CA 0.535 58.521 58.100 -0.190 0.000 1.166 580 Y CB 1.147 39.448 38.460 -0.265 0.000 1.168 580 Y HN -0.054 8.249 8.280 0.039 0.000 0.502 581 F N 3.932 123.957 119.950 0.125 0.000 2.639 581 F HA 0.876 5.845 4.527 0.466 -0.163 0.339 581 F C -1.421 174.529 175.800 0.251 0.000 1.071 581 F CA -2.128 56.014 58.000 0.237 0.000 0.994 581 F CB 4.854 43.840 39.000 -0.024 0.000 1.341 581 F HN 0.095 8.486 8.300 0.152 0.000 0.498 582 Y N -3.575 117.273 120.300 0.913 0.000 2.307 582 Y HA 0.198 5.341 4.550 0.989 0.000 0.323 582 Y C -2.054 174.246 175.900 0.667 0.000 1.100 582 Y CA -0.845 57.743 58.100 0.814 0.000 1.140 582 Y CB 2.754 41.481 38.460 0.445 0.000 1.159 582 Y HN 0.283 9.185 8.280 1.038 0.000 0.436 583 L N 3.398 124.915 121.223 0.489 0.000 2.283 583 L HA 0.302 4.941 4.340 0.499 0.000 0.287 583 L C -2.307 174.751 176.870 0.314 0.000 1.073 583 L CA -0.247 54.766 54.840 0.288 0.000 0.822 583 L CB 0.667 42.623 42.059 -0.171 0.000 1.186 583 L HN 0.764 8.965 8.230 -0.048 0.000 0.436 584 F N 7.490 127.521 119.950 0.135 0.000 2.377 584 F HA 0.405 4.955 4.527 0.038 0.000 0.335 584 F C -1.656 174.172 175.800 0.047 0.000 1.099 584 F CA -2.871 55.175 58.000 0.077 0.000 1.072 584 F CB 1.054 40.117 39.000 0.103 0.000 1.417 584 F HN -0.132 8.483 8.300 0.526 0.000 0.495 585 P HA -0.029 4.387 4.420 -0.006 0.000 0.237 585 P C -1.515 175.850 177.300 0.108 0.000 1.178 585 P CA 0.981 64.088 63.100 0.012 0.000 0.766 585 P CB 0.202 31.850 31.700 -0.087 0.000 0.876 586 N N -6.151 112.678 118.700 0.216 0.000 2.247 586 N HA -0.071 4.774 4.740 0.175 0.000 0.317 586 N C -1.895 173.760 175.510 0.241 0.000 0.873 586 N CA 0.531 53.701 53.050 0.201 0.000 0.629 586 N CB 1.200 39.782 38.487 0.158 0.000 2.199 586 N HN -0.084 8.432 8.380 0.334 0.064 0.945 587 R N -0.725 119.963 120.500 0.313 0.000 2.523 587 R HA 0.269 4.801 4.340 0.175 -0.087 0.229 587 R C -1.051 175.400 176.300 0.252 0.000 1.265 587 R CA -0.396 55.831 56.100 0.212 0.000 1.081 587 R CB 1.551 31.882 30.300 0.052 0.000 1.540 587 R HN -0.565 7.975 8.270 0.450 0.000 0.560 588 L N -2.923 118.393 121.223 0.154 0.000 3.586 588 L HA 0.532 5.299 4.340 0.320 -0.235 0.267 588 L C -2.414 174.650 176.870 0.323 0.000 0.980 588 L CA 0.596 55.613 54.840 0.295 0.000 1.199 588 L CB 2.786 45.081 42.059 0.395 0.000 1.946 588 L HN 0.007 8.276 8.230 0.065 0.000 0.595 589 E N 6.238 126.635 120.200 0.329 0.000 2.231 589 E HA 0.573 5.205 4.350 0.255 -0.129 0.277 589 E C -1.482 175.451 176.600 0.554 0.000 0.999 589 E CA -0.485 56.093 56.400 0.296 0.000 0.827 589 E CB 2.888 32.566 29.700 -0.038 0.000 1.101 589 E HN -0.257 8.320 8.360 0.361 0.000 0.393 590 W N 1.748 123.106 121.300 0.097 0.000 2.543 590 W HA 0.612 5.117 4.660 -0.474 -0.129 0.318 590 W C -1.647 174.724 176.519 -0.247 0.000 1.002 590 W CA -2.271 54.947 57.345 -0.211 0.000 1.302 590 W CB 1.125 30.576 29.460 -0.014 0.000 1.299 590 W HN 0.135 8.323 8.180 0.014 0.000 0.424 591 R N 3.143 123.471 120.500 -0.287 0.000 2.947 591 R HA 0.354 4.453 4.340 -0.401 0.000 0.253 591 R C -1.262 174.934 176.300 -0.173 0.000 1.208 591 R CA -2.155 53.781 56.100 -0.273 0.000 1.012 591 R CB 4.479 34.657 30.300 -0.202 0.000 1.267 591 R HN 0.817 8.955 8.270 -0.220 0.000 0.473 592 G N -1.245 107.483 108.800 -0.122 0.000 2.451 592 G HA2 -0.094 3.844 3.960 -0.037 0.000 0.083 592 G HA3 -0.094 3.860 3.960 -0.010 0.000 0.083 592 G C -1.882 172.997 174.900 -0.034 0.000 1.107 592 G CA -0.040 45.032 45.100 -0.046 0.000 1.117 592 G HN 0.071 8.272 8.290 -0.147 0.000 0.454 593 E N 2.705 122.913 120.200 0.014 0.000 2.351 593 E HA -0.001 4.349 4.350 0.001 0.000 0.255 593 E C 0.367 176.970 176.600 0.004 0.000 1.188 593 E CA -0.574 55.836 56.400 0.017 0.000 0.940 593 E CB 0.447 30.179 29.700 0.052 0.000 1.094 593 E HN 0.049 8.440 8.360 0.051 0.000 0.474 594 G N 0.458 109.261 108.800 0.005 0.000 2.509 594 G HA2 -0.319 3.647 3.960 0.010 0.000 0.256 594 G HA3 -0.319 3.650 3.960 0.015 0.000 0.256 594 G C -1.120 173.764 174.900 -0.026 0.000 1.152 594 G CA 0.081 45.182 45.100 0.002 0.000 0.951 594 G HN 0.309 8.604 8.290 0.008 0.000 0.559 595 E N 0.080 120.258 120.200 -0.036 0.000 2.398 595 E HA 0.030 4.325 4.350 -0.092 0.000 0.280 595 E C -2.060 174.496 176.600 -0.074 0.000 1.122 595 E CA 0.102 56.464 56.400 -0.064 0.000 0.873 595 E CB 1.789 31.463 29.700 -0.044 0.000 1.294 595 E HN 0.166 8.514 8.360 -0.020 0.000 0.435 596 A N 0.837 123.595 122.820 -0.103 0.000 2.569 596 A HA 0.420 4.712 4.320 -0.047 0.000 0.292 596 A C -2.274 175.246 177.584 -0.106 0.000 1.032 596 A CA -0.468 51.508 52.037 -0.101 0.000 0.669 596 A CB 0.483 19.378 19.000 -0.175 0.000 1.290 596 A HN 0.066 8.149 8.150 -0.111 0.000 0.422 597 P HA 0.033 4.418 4.420 -0.058 0.000 0.220 597 P C -0.664 176.591 177.300 -0.075 0.000 1.152 597 P CA 0.805 63.873 63.100 -0.053 0.000 0.812 597 P CB 0.752 32.442 31.700 -0.017 0.000 0.792 598 Q N -2.617 117.129 119.800 -0.089 0.000 2.472 598 Q HA 0.183 4.439 4.340 -0.139 0.000 0.281 598 Q C -2.276 173.602 176.000 -0.203 0.000 0.997 598 Q CA 0.125 55.866 55.803 -0.103 0.000 0.828 598 Q CB 2.922 31.655 28.738 -0.008 0.000 1.443 598 Q HN -0.511 7.713 8.270 -0.077 0.000 0.390 599 S N 1.040 116.558 115.700 -0.304 0.000 2.607 599 S HA 0.068 4.351 4.470 -0.312 0.000 0.196 599 S C -2.488 172.014 174.600 -0.164 0.000 0.911 599 S CA 0.075 57.822 58.200 -0.755 0.000 1.133 599 S CB 1.321 63.438 63.200 -1.804 0.000 1.612 599 S HN 0.328 8.508 8.310 -0.217 0.000 0.437 600 L N 3.057 124.427 121.223 0.246 0.000 2.341 600 L HA 0.597 5.075 4.340 0.231 0.000 0.278 600 L C -2.163 174.903 176.870 0.327 0.000 1.005 600 L CA -0.997 53.984 54.840 0.235 0.000 0.818 600 L CB 1.838 43.935 42.059 0.065 0.000 1.259 600 L HN -0.150 8.226 8.230 0.243 0.000 0.418 601 L N 6.238 127.640 121.223 0.297 0.000 2.301 601 L HA 0.418 4.859 4.340 0.168 0.000 0.249 601 L C -1.996 174.971 176.870 0.162 0.000 1.069 601 L CA -1.076 53.885 54.840 0.201 0.000 0.865 601 L CB 4.632 46.776 42.059 0.141 0.000 1.467 601 L HN 0.554 8.963 8.230 0.298 0.000 0.419 602 T N -0.899 113.733 114.554 0.131 0.000 2.644 602 T HA 0.566 5.107 4.350 0.172 -0.088 0.253 602 T C -0.558 174.236 174.700 0.157 0.000 0.910 602 T CA -1.651 60.536 62.100 0.145 0.000 1.066 602 T CB 2.148 71.085 68.868 0.115 0.000 1.484 602 T HN -0.200 8.101 8.240 0.102 0.000 0.560 603 M N -3.429 116.278 119.600 0.179 0.000 3.002 603 M HA 0.333 4.910 4.480 0.162 0.000 0.398 603 M C -1.455 174.954 176.300 0.182 0.000 1.366 603 M CA -0.051 55.395 55.300 0.243 0.000 0.824 603 M CB 1.586 34.428 32.600 0.404 0.000 1.414 603 M HN 0.118 8.508 8.290 0.167 0.000 0.501 604 E N -0.683 119.569 120.200 0.087 0.000 3.896 604 E HA 0.199 4.602 4.350 0.089 0.000 0.217 604 E C -1.547 175.061 176.600 0.014 0.000 1.150 604 E CA -1.048 55.391 56.400 0.064 0.000 1.338 604 E CB -1.020 28.721 29.700 0.068 0.000 1.242 604 E HN 0.016 8.416 8.360 0.067 0.000 0.435 605 E N -3.262 116.914 120.200 -0.040 0.000 2.895 605 E HA 0.011 4.341 4.350 -0.033 0.000 0.254 605 E C -0.462 176.066 176.600 -0.121 0.000 1.139 605 E CA -0.003 56.357 56.400 -0.067 0.000 1.832 605 E CB -0.271 29.390 29.700 -0.065 0.000 2.683 605 E HN -0.329 7.984 8.360 -0.078 0.000 1.040 606 I N 1.161 121.570 120.570 -0.268 0.000 3.229 606 I HA -0.464 3.629 4.170 -0.265 -0.083 0.341 606 I C 0.126 176.169 176.117 -0.123 0.000 1.181 606 I CA 2.425 63.522 61.300 -0.339 0.000 1.491 606 I CB 0.099 37.515 38.000 -0.974 0.000 1.281 606 I HN -0.069 7.925 8.210 -0.360 0.000 0.524 607 Q N 5.096 124.853 119.800 -0.073 0.000 2.204 607 Q HA 0.008 4.342 4.340 -0.009 0.000 0.198 607 Q C 0.263 176.282 176.000 0.031 0.000 0.946 607 Q CA 1.268 57.062 55.803 -0.017 0.000 0.859 607 Q CB 2.177 30.898 28.738 -0.028 0.000 0.946 607 Q HN 0.518 8.613 8.270 -0.090 0.122 0.474 608 S N -3.860 111.869 115.700 0.049 0.000 2.583 608 S HA 0.207 4.759 4.470 0.135 0.000 0.294 608 S C -2.772 171.900 174.600 0.119 0.000 1.121 608 S CA -0.348 57.908 58.200 0.094 0.000 0.910 608 S CB 3.358 66.590 63.200 0.052 0.000 1.102 608 S HN -0.546 7.776 8.310 0.020 0.000 0.451 609 V N 4.409 124.429 119.914 0.177 0.000 2.483 609 V HA 0.059 4.272 4.120 0.154 0.000 0.295 609 V C -1.526 174.621 176.094 0.088 0.000 1.035 609 V CA -1.410 60.994 62.300 0.173 0.000 0.896 609 V CB 1.552 33.542 31.823 0.279 0.000 0.986 609 V HN 0.286 8.587 8.190 0.185 0.000 0.447 610 E N 5.612 125.849 120.200 0.062 0.000 2.429 610 E HA 0.329 4.697 4.350 0.030 0.000 0.280 610 E C -2.784 173.827 176.600 0.018 0.000 1.068 610 E CA -1.884 54.536 56.400 0.033 0.000 0.837 610 E CB 2.581 32.296 29.700 0.025 0.000 1.357 610 E HN -0.273 8.126 8.360 0.066 0.000 0.455 611 E N -0.033 120.169 120.200 0.005 0.000 2.256 611 E HA 0.178 4.503 4.350 -0.013 0.018 0.267 611 E C -1.568 175.025 176.600 -0.011 0.000 0.892 611 E CA -1.892 54.502 56.400 -0.010 0.000 0.775 611 E CB 2.895 32.583 29.700 -0.019 0.000 1.207 611 E HN 0.160 8.523 8.360 0.005 0.000 0.420 612 T N 3.445 117.988 114.554 -0.018 0.000 2.952 612 T HA 0.335 4.680 4.350 -0.008 0.000 0.286 612 T C -1.758 172.929 174.700 -0.022 0.000 1.024 612 T CA -2.143 59.949 62.100 -0.013 0.000 1.029 612 T CB 1.687 70.552 68.868 -0.005 0.000 1.094 612 T HN 0.933 9.038 8.240 -0.027 0.118 0.515 613 Q N 3.160 122.951 119.800 -0.014 0.000 2.528 613 Q HA 0.427 4.798 4.340 -0.027 -0.048 0.289 613 Q C -1.429 174.566 176.000 -0.008 0.000 1.091 613 Q CA -0.949 54.844 55.803 -0.017 0.000 0.797 613 Q CB 4.148 32.877 28.738 -0.015 0.000 1.466 613 Q HN 0.101 8.366 8.270 -0.008 0.000 0.436 614 I N 0.386 120.950 120.570 -0.009 0.000 2.649 614 I HA 0.085 4.257 4.170 0.004 0.000 0.275 614 I C -0.784 175.332 176.117 -0.002 0.000 1.180 614 I CA 0.160 61.460 61.300 -0.000 0.000 1.049 614 I CB 0.810 38.814 38.000 0.007 0.000 1.234 614 I HN -0.040 8.173 8.210 -0.015 -0.012 0.506 615 K N 4.297 124.697 120.400 -0.001 0.000 3.316 615 K HA -0.346 3.973 4.320 -0.001 0.000 0.330 615 K C -1.143 175.454 176.600 -0.006 0.000 0.731 615 K CA 2.102 58.388 56.287 -0.002 0.000 1.453 615 K CB -0.443 32.057 32.500 0.000 0.000 1.256 615 K HN 0.269 8.519 8.250 -0.001 0.000 0.470 616 E N -4.167 116.028 120.200 -0.010 0.000 2.895 616 E HA 0.013 4.356 4.350 -0.011 0.000 0.254 616 E C -1.098 175.491 176.600 -0.019 0.000 1.139 616 E CA -0.036 56.356 56.400 -0.013 0.000 1.832 616 E CB 2.003 31.695 29.700 -0.013 0.000 2.683 616 E HN -0.369 7.857 8.360 -0.011 0.128 1.040 617 R N -1.246 119.239 120.500 -0.025 0.000 2.594 617 R HA 0.054 4.374 4.340 -0.033 0.000 0.265 617 R C -1.886 174.387 176.300 -0.046 0.000 1.070 617 R CA -0.395 55.683 56.100 -0.037 0.000 0.909 617 R CB 2.649 32.923 30.300 -0.044 0.000 1.243 617 R HN -0.473 7.784 8.270 -0.023 0.000 0.455 618 K N 3.032 123.398 120.400 -0.056 0.000 3.959 618 K HA 0.237 4.514 4.320 -0.070 0.000 0.251 618 K C -1.903 174.621 176.600 -0.127 0.000 1.293 618 K CA -1.191 55.053 56.287 -0.071 0.000 1.563 618 K CB 1.688 34.166 32.500 -0.036 0.000 2.393 618 K HN 0.153 8.370 8.250 -0.054 0.000 0.488 619 C N -3.400 115.831 119.300 -0.115 0.000 3.314 619 C HA 0.191 4.546 4.460 -0.175 0.000 0.344 619 C C -2.153 172.779 174.990 -0.097 0.000 1.461 619 C CA -1.447 57.477 59.018 -0.157 0.000 1.249 619 C CB 3.788 31.374 27.740 -0.256 0.000 1.632 619 C HN -0.272 7.913 8.230 -0.075 0.000 0.452 620 L N -0.458 120.703 121.223 -0.104 0.000 2.454 620 L HA 0.778 5.094 4.340 -0.041 0.000 0.256 620 L C -1.866 174.983 176.870 -0.035 0.000 1.136 620 L CA -0.642 54.163 54.840 -0.060 0.000 0.804 620 L CB 1.831 43.853 42.059 -0.062 0.000 1.181 620 L HN -0.004 8.140 8.230 -0.144 0.000 0.469 621 L N -0.635 120.586 121.223 -0.003 0.000 2.350 621 L HA 0.579 4.931 4.340 0.021 0.000 0.260 621 L C -2.121 174.776 176.870 0.047 0.000 1.015 621 L CA -1.189 53.663 54.840 0.019 0.000 0.821 621 L CB 4.606 46.675 42.059 0.017 0.000 1.370 621 L HN 0.982 9.103 8.230 0.005 0.112 0.416 622 L N 2.241 123.500 121.223 0.061 0.000 2.549 622 L HA 0.242 4.645 4.340 0.105 0.000 0.260 622 L C -2.342 174.557 176.870 0.048 0.000 1.109 622 L CA 0.001 54.892 54.840 0.086 0.000 0.900 622 L CB 2.564 44.685 42.059 0.103 0.000 1.119 622 L HN 0.262 8.526 8.230 0.057 0.000 0.471 623 K N 2.558 122.961 120.400 0.005 0.000 2.172 623 K HA 0.281 4.550 4.320 -0.086 0.000 0.276 623 K C -1.604 174.948 176.600 -0.080 0.000 1.013 623 K CA -1.149 55.108 56.287 -0.051 0.000 0.913 623 K CB 1.561 34.035 32.500 -0.043 0.000 1.055 623 K HN -0.227 8.038 8.250 0.025 0.000 0.461 624 I N 3.980 124.477 120.570 -0.122 0.000 2.437 624 I HA 0.218 4.365 4.170 -0.143 -0.063 0.298 624 I C 0.146 176.201 176.117 -0.103 0.000 0.984 624 I CA -1.553 59.669 61.300 -0.130 0.000 1.214 624 I CB 2.086 40.002 38.000 -0.141 0.000 1.365 624 I HN 0.502 8.616 8.210 -0.160 0.000 0.469 625 R N 7.025 127.475 120.500 -0.084 0.000 2.323 625 R HA -0.071 4.236 4.340 -0.054 0.000 0.198 625 R C 0.118 176.384 176.300 -0.056 0.000 0.988 625 R CA 2.029 58.095 56.100 -0.058 0.000 1.041 625 R CB -0.604 29.673 30.300 -0.038 0.000 0.926 625 R HN 0.388 8.434 8.270 -0.093 0.168 0.476 626 G N -1.796 106.962 108.800 -0.071 0.000 2.494 626 G HA2 -0.044 3.889 3.960 -0.045 0.000 0.216 626 G HA3 -0.044 3.878 3.960 -0.064 0.000 0.216 626 G C -0.148 174.710 174.900 -0.071 0.000 1.140 626 G CA -0.204 44.858 45.100 -0.062 0.000 0.801 626 G HN 0.019 8.168 8.290 -0.088 0.087 0.536 627 G N -2.163 106.580 108.800 -0.094 0.000 2.273 627 G HA2 -0.200 3.707 3.960 -0.088 0.000 0.162 627 G HA3 -0.200 3.711 3.960 -0.082 0.000 0.162 627 G C -0.825 173.987 174.900 -0.146 0.000 1.006 627 G CA -0.377 44.664 45.100 -0.099 0.000 0.704 627 G HN -0.543 7.683 8.290 -0.107 0.000 0.487 628 K N -0.382 119.899 120.400 -0.198 0.000 2.139 628 K HA 0.329 4.473 4.320 -0.294 0.000 0.243 628 K C -1.474 174.887 176.600 -0.399 0.000 0.983 628 K CA -0.787 55.303 56.287 -0.327 0.000 0.890 628 K CB 1.835 34.097 32.500 -0.397 0.000 1.090 628 K HN -0.305 7.838 8.250 -0.178 0.000 0.445 629 Q N -1.333 118.130 119.800 -0.561 0.000 2.416 629 Q HA 0.261 4.392 4.340 -0.349 0.000 0.281 629 Q C -1.778 173.836 176.000 -0.643 0.000 1.067 629 Q CA -0.968 54.564 55.803 -0.452 0.000 0.809 629 Q CB 3.781 32.374 28.738 -0.241 0.000 1.418 629 Q HN 0.072 7.959 8.270 -0.638 0.000 0.411 630 F N -0.036 119.869 119.950 -0.076 0.000 2.601 630 F HA 0.281 4.778 4.527 -0.049 0.000 0.309 630 F C -1.534 174.240 175.800 -0.043 0.000 1.089 630 F CA -1.764 56.197 58.000 -0.066 0.000 0.940 630 F CB 4.461 43.395 39.000 -0.109 0.000 1.273 630 F HN -0.066 8.218 8.300 -0.027 0.000 0.450 631 I N 1.858 122.560 120.570 0.220 0.000 2.328 631 I HA 0.186 4.411 4.170 0.092 0.000 0.287 631 I C -1.891 174.259 176.117 0.054 0.000 1.012 631 I CA -1.289 60.094 61.300 0.139 0.000 1.195 631 I CB 2.205 40.339 38.000 0.224 0.000 1.350 631 I HN 0.138 8.520 8.210 0.287 0.000 0.464 632 L N 8.326 129.531 121.223 -0.030 0.000 2.349 632 L HA 0.364 4.759 4.340 -0.165 -0.154 0.275 632 L C -1.031 175.725 176.870 -0.190 0.000 1.115 632 L CA -0.431 54.332 54.840 -0.130 0.000 0.820 632 L CB 0.115 42.096 42.059 -0.130 0.000 1.135 632 L HN 0.024 8.168 8.230 -0.012 0.080 0.445 633 Q N 3.005 122.656 119.800 -0.249 0.000 2.352 633 Q HA 0.353 4.501 4.340 -0.319 0.000 0.270 633 Q C -2.601 173.218 176.000 -0.301 0.000 1.006 633 Q CA -0.347 55.252 55.803 -0.338 0.000 0.880 633 Q CB 3.774 32.169 28.738 -0.571 0.000 1.392 633 Q HN 0.879 9.005 8.270 -0.240 0.000 0.401 634 C N 3.584 122.715 119.300 -0.282 0.000 3.311 634 C HA 0.124 4.415 4.460 -0.281 0.000 0.325 634 C C -1.172 173.691 174.990 -0.212 0.000 1.352 634 C CA -0.999 57.867 59.018 -0.254 0.000 1.308 634 C CB 2.884 30.482 27.740 -0.237 0.000 1.619 634 C HN 0.757 8.821 8.230 -0.276 0.000 0.469 635 D N 1.123 121.410 120.400 -0.189 0.000 2.289 635 D HA -0.073 4.478 4.640 -0.148 0.000 0.207 635 D C 0.078 176.314 176.300 -0.105 0.000 0.966 635 D CA 1.055 54.970 54.000 -0.142 0.000 0.868 635 D CB 0.511 41.236 40.800 -0.126 0.000 0.943 635 D HN 0.249 8.494 8.370 -0.209 0.000 0.514 636 S N -0.701 114.939 115.700 -0.101 0.000 2.537 636 S HA 0.113 4.552 4.470 -0.052 0.000 0.275 636 S C -0.035 174.530 174.600 -0.058 0.000 1.272 636 S CA 0.373 58.536 58.200 -0.062 0.000 1.050 636 S CB 1.306 64.483 63.200 -0.038 0.000 0.961 636 S HN -0.318 7.890 8.310 -0.123 0.028 0.496 637 D N 5.040 125.416 120.400 -0.041 0.000 2.162 637 D HA 0.174 4.784 4.640 -0.051 0.000 0.205 637 D C -0.125 176.166 176.300 -0.014 0.000 0.964 637 D CA 3.292 57.270 54.000 -0.036 0.000 0.847 637 D CB -1.158 39.624 40.800 -0.031 0.000 0.988 637 D HN 0.609 8.958 8.370 -0.034 0.000 0.480 638 P HA -0.055 4.374 4.420 0.014 0.000 0.215 638 P C 1.151 178.485 177.300 0.057 0.000 1.160 638 P CA 2.100 65.211 63.100 0.018 0.000 0.869 638 P CB -0.021 31.686 31.700 0.011 0.000 0.782 639 E N -1.187 119.056 120.200 0.072 0.000 2.154 639 E HA -0.426 4.053 4.350 0.215 0.000 0.240 639 E C 2.231 179.002 176.600 0.286 0.000 1.059 639 E CA 3.514 60.022 56.400 0.179 0.000 0.954 639 E CB -1.131 28.628 29.700 0.097 0.000 0.842 639 E HN 0.275 8.659 8.360 0.040 0.000 0.508 640 L N -1.516 119.772 121.223 0.109 0.000 2.021 640 L HA -0.276 4.117 4.340 0.087 0.000 0.215 640 L C 2.332 179.283 176.870 0.135 0.000 1.074 640 L CA 2.834 57.719 54.840 0.076 0.000 0.760 640 L CB -0.909 41.113 42.059 -0.062 0.000 0.889 640 L HN -0.117 8.120 8.230 0.010 0.000 0.433 641 V N -0.336 119.622 119.914 0.073 0.000 2.231 641 V HA -0.650 3.489 4.120 0.032 0.000 0.250 641 V C 2.035 178.166 176.094 0.062 0.000 1.058 641 V CA 4.828 67.156 62.300 0.048 0.000 1.022 641 V CB -0.242 31.594 31.823 0.021 0.000 0.640 641 V HN -0.715 7.449 8.190 0.046 0.053 0.445 642 Q N -0.745 119.099 119.800 0.073 0.000 2.084 642 Q HA -0.309 4.027 4.340 -0.007 0.000 0.202 642 Q C 2.476 178.488 176.000 0.020 0.000 0.978 642 Q CA 4.009 59.824 55.803 0.020 0.000 0.844 642 Q CB -0.185 28.544 28.738 -0.014 0.000 0.898 642 Q HN 0.498 8.698 8.270 0.086 0.121 0.426 643 W N -0.101 121.176 121.300 -0.038 0.000 2.318 643 W HA -0.430 4.220 4.660 -0.016 0.000 0.313 643 W C 2.308 178.785 176.519 -0.071 0.000 1.221 643 W CA 4.605 61.928 57.345 -0.036 0.000 1.266 643 W CB -0.185 29.255 29.460 -0.034 0.000 1.150 643 W HN 0.703 8.925 8.180 0.382 0.187 0.496 644 K N -0.325 120.168 120.400 0.156 0.000 1.978 644 K HA -0.572 3.765 4.320 0.028 0.000 0.214 644 K C 2.018 178.587 176.600 -0.052 0.000 1.049 644 K CA 4.187 60.495 56.287 0.036 0.000 0.939 644 K CB -0.308 32.214 32.500 0.036 0.000 0.721 644 K HN 0.738 8.909 8.250 0.179 0.186 0.441 645 K N -1.165 119.214 120.400 -0.034 0.000 2.049 645 K HA -0.428 3.858 4.320 -0.056 0.000 0.219 645 K C 2.720 179.258 176.600 -0.103 0.000 1.056 645 K CA 3.246 59.496 56.287 -0.060 0.000 0.946 645 K CB -0.299 32.174 32.500 -0.045 0.000 0.723 645 K HN -0.328 7.919 8.250 -0.005 0.000 0.453 646 E N -1.515 118.615 120.200 -0.116 0.000 2.150 646 E HA -0.215 4.058 4.350 -0.129 0.000 0.193 646 E C 2.865 179.341 176.600 -0.206 0.000 0.985 646 E CA 2.654 58.965 56.400 -0.149 0.000 0.814 646 E CB -0.296 29.295 29.700 -0.183 0.000 0.752 646 E HN -0.184 8.115 8.360 -0.101 0.000 0.466 647 L N 0.785 121.860 121.223 -0.247 0.000 1.973 647 L HA -0.414 3.620 4.340 -0.510 0.000 0.208 647 L C 1.723 177.993 176.870 -1.000 0.000 1.073 647 L CA 3.548 58.036 54.840 -0.586 0.000 0.746 647 L CB -0.260 41.600 42.059 -0.332 0.000 0.891 647 L HN 0.632 8.529 8.230 -0.146 0.246 0.433 648 R N -0.975 119.190 120.500 -0.558 0.000 2.162 648 R HA -0.563 3.600 4.340 -0.296 0.000 0.245 648 R C 2.090 178.245 176.300 -0.241 0.000 1.129 648 R CA 3.819 59.724 56.100 -0.325 0.000 0.940 648 R CB -0.445 29.783 30.300 -0.119 0.000 0.875 648 R HN 0.760 8.696 8.270 -0.333 0.134 0.437 649 D N -1.859 118.429 120.400 -0.187 0.000 2.104 649 D HA -0.237 4.371 4.640 -0.052 0.000 0.194 649 D C 1.876 178.130 176.300 -0.076 0.000 0.994 649 D CA 3.160 57.102 54.000 -0.097 0.000 0.830 649 D CB -0.244 40.508 40.800 -0.080 0.000 0.959 649 D HN -0.629 7.629 8.370 -0.186 0.000 0.452 650 A N 0.534 123.261 122.820 -0.155 0.000 1.884 650 A HA -0.319 4.019 4.320 0.031 0.000 0.219 650 A C 2.699 180.395 177.584 0.186 0.000 1.197 650 A CA 3.143 55.169 52.037 -0.017 0.000 0.637 650 A CB -0.604 18.368 19.000 -0.047 0.000 0.827 650 A HN -0.056 7.756 8.150 -0.257 0.184 0.450 651 Y N -3.105 117.227 120.300 0.053 0.000 2.263 651 Y HA 0.209 5.089 4.550 0.052 -0.299 0.292 651 Y C 3.182 179.103 175.900 0.036 0.000 1.130 651 Y CA -0.622 57.506 58.100 0.047 0.000 1.179 651 Y CB -1.158 37.329 38.460 0.045 0.000 0.998 651 Y HN 0.065 8.105 8.280 -0.399 0.000 0.532 652 R N -0.349 120.246 120.500 0.159 0.000 2.075 652 R HA -0.520 3.881 4.340 0.102 0.000 0.230 652 R C 2.140 178.484 176.300 0.073 0.000 1.140 652 R CA 4.251 60.405 56.100 0.090 0.000 0.928 652 R CB -0.127 30.198 30.300 0.041 0.000 0.834 652 R HN 0.645 8.771 8.270 0.089 0.198 0.429 653 E N -0.937 119.296 120.200 0.056 0.000 2.086 653 E HA -0.441 3.932 4.350 0.038 0.000 0.205 653 E C 2.157 178.795 176.600 0.063 0.000 1.027 653 E CA 3.092 59.521 56.400 0.049 0.000 0.830 653 E CB -0.100 29.623 29.700 0.038 0.000 0.751 653 E HN 0.413 8.678 8.360 0.040 0.119 0.456 654 A N -2.616 120.257 122.820 0.089 0.000 1.958 654 A HA -0.423 3.944 4.320 0.078 0.000 0.221 654 A C 2.347 179.973 177.584 0.071 0.000 1.178 654 A CA 3.238 55.328 52.037 0.089 0.000 0.642 654 A CB -0.732 18.341 19.000 0.122 0.000 0.816 654 A HN -0.416 7.799 8.150 0.109 0.000 0.453 655 Q N -1.964 117.880 119.800 0.073 0.000 1.941 655 Q HA -0.327 4.044 4.340 0.050 0.000 0.201 655 Q C 3.088 179.114 176.000 0.043 0.000 0.982 655 Q CA 2.906 58.743 55.803 0.056 0.000 0.839 655 Q CB -0.044 28.729 28.738 0.059 0.000 0.904 655 Q HN 0.075 8.272 8.270 0.089 0.127 0.427 656 Q N -0.405 119.420 119.800 0.041 0.000 2.308 656 Q HA -0.313 4.044 4.340 0.028 0.000 0.209 656 Q C 2.322 178.340 176.000 0.031 0.000 0.985 656 Q CA 2.545 58.367 55.803 0.032 0.000 0.881 656 Q CB -0.463 28.292 28.738 0.028 0.000 0.917 656 Q HN -0.067 8.230 8.270 0.046 0.000 0.443 657 L N -2.412 118.833 121.223 0.037 0.000 2.307 657 L HA -0.011 4.348 4.340 0.031 0.000 0.211 657 L C 0.725 177.616 176.870 0.034 0.000 1.099 657 L CA 2.094 56.956 54.840 0.036 0.000 0.816 657 L CB 0.406 42.490 42.059 0.042 0.000 0.952 657 L HN 0.457 8.470 8.230 0.044 0.243 0.455 658 V N -3.503 116.432 119.914 0.035 0.000 3.376 658 V HA -0.072 4.066 4.120 0.029 0.000 0.313 658 V C 0.657 176.767 176.094 0.026 0.000 1.393 658 V CA -1.057 61.262 62.300 0.031 0.000 1.125 658 V CB 0.044 31.888 31.823 0.035 0.000 1.037 658 V HN -0.110 7.951 8.190 0.039 0.152 0.440 659 Q N -0.336 119.479 119.800 0.025 0.000 1.993 659 Q HA -0.296 4.057 4.340 0.021 0.000 0.202 659 Q C 1.148 177.159 176.000 0.018 0.000 0.984 659 Q CA 2.861 58.677 55.803 0.021 0.000 0.837 659 Q CB 0.320 29.070 28.738 0.021 0.000 0.902 659 Q HN -0.245 7.857 8.270 0.027 0.184 0.423 660 R N -1.296 119.214 120.500 0.017 0.000 4.045 660 R HA -0.044 4.304 4.340 0.013 0.000 0.174 660 R C -0.104 176.205 176.300 0.015 0.000 1.805 660 R CA -0.072 56.037 56.100 0.015 0.000 1.368 660 R CB -1.701 28.607 30.300 0.014 0.000 1.362 660 R HN -0.001 8.280 8.270 0.018 0.000 0.777 661 V N 2.932 122.855 119.914 0.015 0.000 2.313 661 V HA 0.354 4.483 4.120 0.015 0.000 0.278 661 V C -1.822 174.279 176.094 0.012 0.000 1.017 661 V CA -4.132 58.176 62.300 0.014 0.000 0.823 661 V CB 2.253 34.086 31.823 0.016 0.000 1.010 661 V HN 0.440 8.586 8.190 0.014 0.052 0.443 662 P HA 0.169 4.595 4.420 0.009 0.000 0.276 662 P C -1.074 176.232 177.300 0.009 0.000 1.243 662 P CA -0.815 62.290 63.100 0.009 0.000 0.768 662 P CB 0.476 32.181 31.700 0.009 0.000 0.856 663 K N 7.009 127.413 120.400 0.008 0.000 2.307 663 K HA -0.016 4.309 4.320 0.008 0.000 0.240 663 K C -0.781 175.823 176.600 0.006 0.000 1.214 663 K CA -0.636 55.655 56.287 0.007 0.000 1.149 663 K CB -0.971 31.533 32.500 0.006 0.000 1.668 663 K HN 0.291 8.545 8.250 0.007 0.000 0.314 664 M N 2.782 122.387 119.600 0.007 0.000 3.958 664 M HA -0.350 4.134 4.480 0.007 0.000 0.158 664 M C -1.565 174.738 176.300 0.006 0.000 1.517 664 M CA 1.124 56.428 55.300 0.006 0.000 1.070 664 M CB -1.376 31.228 32.600 0.006 0.000 1.339 664 M HN 0.165 8.418 8.290 0.008 0.042 0.286 665 K N 3.270 123.674 120.400 0.006 0.000 3.095 665 K HA -0.045 4.278 4.320 0.005 0.000 0.220 665 K C 1.053 177.656 176.600 0.006 0.000 1.926 665 K CA 0.278 56.568 56.287 0.006 0.000 1.367 665 K CB 0.801 33.305 32.500 0.006 0.000 2.243 665 K HN -0.022 8.232 8.250 0.007 0.000 0.554 666 N N -1.955 116.749 118.700 0.006 0.000 1.823 666 N HA -0.364 4.380 4.740 0.007 0.000 0.214 666 N C -1.105 174.408 175.510 0.006 0.000 0.706 666 N CA 1.478 54.531 53.050 0.006 0.000 4.239 666 N CB -0.810 37.681 38.487 0.006 0.000 0.705 666 N HN 0.081 8.465 8.380 0.007 0.000 0.239 667 K N 0.720 121.123 120.400 0.005 0.000 5.760 667 K HA -0.202 4.120 4.320 0.004 0.000 0.466 667 K C -2.259 174.344 176.600 0.004 0.000 1.122 667 K CA 0.323 56.613 56.287 0.005 0.000 1.299 667 K CB -0.364 32.139 32.500 0.005 0.000 1.874 667 K HN 0.094 8.271 8.250 0.005 0.076 0.355 668 P HA -0.007 4.415 4.420 0.004 0.000 0.232 668 P C -0.936 176.366 177.300 0.004 0.000 1.738 668 P CA -0.438 62.665 63.100 0.004 0.000 0.948 668 P CB -1.447 30.255 31.700 0.004 0.000 1.943 669 R N -2.122 118.380 120.500 0.004 0.000 1.430 669 R HA -0.332 4.010 4.340 0.003 0.000 0.469 669 R C -1.541 174.760 176.300 0.003 0.000 1.339 669 R CA 1.031 57.133 56.100 0.003 0.000 1.404 669 R CB -0.728 29.574 30.300 0.003 0.000 3.597 669 R HN 0.377 8.574 8.270 0.004 0.074 0.523 670 S N 0.000 115.702 115.700 0.003 0.000 2.498 670 S HA 0.000 4.471 4.470 0.002 0.000 0.327 670 S CA 0.000 58.202 58.200 0.002 0.000 1.107 670 S CB 0.000 63.202 63.200 0.003 0.000 0.593 670 S HN 0.000 8.312 8.310 0.003 0.000 0.517