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 2kls_1_A DATA FIRST_RESID 501 DATA SEQUENCE HAGIFTFEEP VTHVSESIGI MEVKVLRTSG ARGNVIVPYK TIEGTARGGG DATA SEQUENCE EDFEDTCGEL EFQNDEIVKT ISVKVIDDEE YEKNKTFFLE IGEPRLVEMS DATA SEQUENCE EKKGGFTITE EYDDKQPLTS KEEEERRIAE MGRPILGEHT KLEVIIEESY DATA SEQUENCE EFKSTVD 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 501 H HA 0.000 4.536 4.556 -0.033 0.000 0.296 501 H C 0.000 175.296 175.328 -0.053 0.000 0.993 501 H CA 0.000 56.028 56.048 -0.034 0.000 1.023 501 H CB 0.000 29.750 29.762 -0.020 0.000 1.292 502 A N 0.176 122.982 122.820 -0.022 0.000 1.984 502 A HA 0.193 4.523 4.320 -0.112 -0.077 0.214 502 A C -1.231 176.220 177.584 -0.221 0.000 1.173 502 A CA 0.807 52.781 52.037 -0.106 0.000 0.673 502 A CB 1.265 20.238 19.000 -0.046 0.000 0.830 502 A HN -0.034 8.145 8.150 0.048 0.000 0.453 503 G N -4.331 104.346 108.800 -0.206 0.000 2.306 503 G HA2 -0.194 3.653 3.960 -0.188 0.000 0.262 503 G HA3 -0.194 3.686 3.960 -0.300 -0.100 0.262 503 G C -1.943 172.796 174.900 -0.268 0.000 1.263 503 G CA -0.878 44.075 45.100 -0.246 0.000 1.088 503 G HN -0.451 7.755 8.290 -0.140 0.000 0.489 504 I N 1.505 121.891 120.570 -0.306 0.000 2.354 504 I HA 0.130 4.197 4.170 -0.171 0.000 0.286 504 I C -0.890 175.028 176.117 -0.332 0.000 1.007 504 I CA -0.726 60.430 61.300 -0.240 0.000 1.167 504 I CB 0.652 38.561 38.000 -0.151 0.000 1.320 504 I HN 0.107 8.125 8.210 -0.320 0.000 0.458 505 F N 9.408 129.237 119.950 -0.202 0.000 2.404 505 F HA 0.709 5.283 4.527 -0.351 -0.258 0.358 505 F C 0.001 175.643 175.800 -0.262 0.000 1.120 505 F CA -0.928 56.895 58.000 -0.295 0.000 1.144 505 F CB 1.618 40.415 39.000 -0.339 0.000 1.133 505 F HN -0.150 8.094 8.300 -0.094 0.000 0.495 506 T N 2.851 117.354 114.554 -0.086 0.000 2.718 506 T HA 0.235 4.472 4.350 -0.188 0.000 0.306 506 T C -1.814 172.771 174.700 -0.192 0.000 1.485 506 T CA -1.373 60.637 62.100 -0.150 0.000 0.997 506 T CB 2.537 71.338 68.868 -0.112 0.000 1.504 506 T HN 0.096 8.288 8.240 -0.081 0.000 0.497 507 F N 0.926 120.844 119.950 -0.052 0.000 2.418 507 F HA 0.006 4.525 4.527 -0.012 0.000 0.341 507 F C 0.747 176.524 175.800 -0.037 0.000 1.120 507 F CA 1.083 59.063 58.000 -0.034 0.000 1.232 507 F CB 0.364 39.343 39.000 -0.035 0.000 1.175 507 F HN 0.510 8.898 8.300 0.147 0.000 0.569 508 E N 3.116 123.421 120.200 0.175 0.000 2.150 508 E HA -0.245 4.138 4.350 0.055 0.000 0.193 508 E C -0.627 176.019 176.600 0.077 0.000 0.985 508 E CA 1.829 58.282 56.400 0.088 0.000 0.814 508 E CB 0.434 30.176 29.700 0.071 0.000 0.752 508 E HN 0.157 8.645 8.360 0.214 0.000 0.466 509 E N -4.589 115.667 120.200 0.094 0.000 2.293 509 E HA 0.428 4.805 4.350 0.045 0.000 0.270 509 E C -1.867 174.753 176.600 0.033 0.000 0.879 509 E CA -3.431 52.996 56.400 0.045 0.000 0.756 509 E CB 1.070 30.774 29.700 0.006 0.000 1.208 509 E HN -0.454 7.974 8.360 0.151 0.022 0.428 510 P HA 0.009 4.467 4.420 0.064 0.000 0.222 510 P C -1.797 175.475 177.300 -0.048 0.000 1.153 510 P CA 0.937 64.065 63.100 0.047 0.000 0.798 510 P CB 0.651 32.431 31.700 0.134 0.000 0.796 511 V N -4.429 115.446 119.914 -0.066 0.000 2.733 511 V HA 0.495 4.740 4.120 -0.189 -0.238 0.306 511 V C -1.058 174.969 176.094 -0.112 0.000 1.084 511 V CA -1.153 61.077 62.300 -0.118 0.000 0.905 511 V CB 3.937 35.715 31.823 -0.076 0.000 1.010 511 V HN -0.696 7.439 8.190 -0.033 0.035 0.424 512 T N 5.726 120.175 114.554 -0.175 0.000 2.861 512 T HA 0.553 4.983 4.350 -0.074 -0.124 0.287 512 T C -1.899 172.727 174.700 -0.123 0.000 1.003 512 T CA -2.268 59.745 62.100 -0.145 0.000 0.977 512 T CB 2.972 71.722 68.868 -0.197 0.000 0.996 512 T HN 1.090 9.063 8.240 -0.257 0.113 0.448 513 H N 5.663 124.645 119.070 -0.147 0.000 2.457 513 H HA 0.962 5.596 4.556 -0.170 -0.180 0.335 513 H C -1.100 174.163 175.328 -0.108 0.000 1.115 513 H CA -3.047 52.921 56.048 -0.134 0.000 1.219 513 H CB 1.529 31.231 29.762 -0.100 0.000 1.471 513 H HN 0.427 8.666 8.280 -0.068 0.000 0.491 514 V N -1.007 118.844 119.914 -0.104 0.000 2.823 514 V HA 0.398 4.397 4.120 -0.202 0.000 0.312 514 V C -1.406 174.676 176.094 -0.019 0.000 1.072 514 V CA -2.103 60.131 62.300 -0.110 0.000 0.937 514 V CB 3.645 35.427 31.823 -0.069 0.000 1.013 514 V HN 1.130 9.185 8.190 -0.040 0.111 0.430 515 S N 3.840 119.535 115.700 -0.008 0.000 2.565 515 S HA 0.448 5.212 4.470 0.025 -0.278 0.276 515 S C 1.209 175.808 174.600 -0.002 0.000 1.326 515 S CA -0.328 57.885 58.200 0.022 0.000 1.045 515 S CB 0.732 63.979 63.200 0.079 0.000 0.918 515 S HN 0.242 8.534 8.310 -0.030 0.000 0.505 516 E N 5.238 125.397 120.200 -0.069 0.000 2.118 516 E HA -0.313 4.009 4.350 -0.046 0.000 0.195 516 E C 0.547 177.090 176.600 -0.096 0.000 0.992 516 E CA 2.676 59.008 56.400 -0.112 0.000 0.804 516 E CB 0.179 29.720 29.700 -0.265 0.000 0.741 516 E HN 0.435 8.741 8.360 -0.089 0.000 0.458 517 S N -3.188 112.449 115.700 -0.105 0.000 2.217 517 S HA 0.158 4.598 4.470 -0.049 0.000 0.168 517 S C -0.906 173.702 174.600 0.013 0.000 1.526 517 S CA -0.766 57.394 58.200 -0.067 0.000 1.150 517 S CB -0.822 62.311 63.200 -0.112 0.000 1.158 517 S HN -0.560 7.667 8.310 -0.121 0.011 0.473 518 I N 1.756 122.364 120.570 0.062 0.000 4.433 518 I HA 0.191 4.534 4.170 0.289 0.000 0.322 518 I C 0.256 176.431 176.117 0.098 0.000 1.284 518 I CA -0.568 60.826 61.300 0.157 0.000 1.269 518 I CB 1.064 39.150 38.000 0.144 0.000 1.219 518 I HN -0.286 7.946 8.210 0.037 0.000 0.436 519 G N 1.003 109.835 108.800 0.053 0.000 5.259 519 G HA2 -0.343 3.633 3.960 0.027 0.000 0.288 519 G HA3 -0.343 3.641 3.960 0.041 0.000 0.288 519 G C -1.697 173.235 174.900 0.054 0.000 1.534 519 G CA 0.910 46.035 45.100 0.042 0.000 1.031 519 G HN 0.251 8.566 8.290 0.041 0.000 0.724 520 I N 2.587 123.194 120.570 0.061 0.000 2.545 520 I HA 0.627 5.033 4.170 0.068 -0.196 0.292 520 I C -0.662 175.489 176.117 0.057 0.000 1.040 520 I CA -2.009 59.327 61.300 0.060 0.000 1.068 520 I CB 2.542 40.572 38.000 0.051 0.000 1.251 520 I HN -0.480 7.729 8.210 0.068 0.042 0.424 521 M N 5.367 125.002 119.600 0.059 0.000 2.436 521 M HA 0.527 5.016 4.480 0.016 0.000 0.331 521 M C -1.700 174.618 176.300 0.030 0.000 1.135 521 M CA -1.398 53.922 55.300 0.033 0.000 0.987 521 M CB 3.233 35.849 32.600 0.026 0.000 1.687 521 M HN 0.690 9.028 8.290 0.080 0.000 0.445 522 E N 2.572 122.774 120.200 0.004 0.000 2.199 522 E HA 0.862 5.545 4.350 0.010 -0.327 0.265 522 E C -0.773 175.823 176.600 -0.006 0.000 0.882 522 E CA -1.483 54.918 56.400 0.001 0.000 0.759 522 E CB 3.267 32.965 29.700 -0.002 0.000 1.148 522 E HN 0.131 8.483 8.360 -0.013 0.000 0.412 523 V N 5.581 125.501 119.914 0.011 0.000 2.398 523 V HA 0.132 4.265 4.120 0.021 0.000 0.286 523 V C -0.437 175.696 176.094 0.066 0.000 1.026 523 V CA -1.258 61.070 62.300 0.046 0.000 0.868 523 V CB 1.376 33.261 31.823 0.104 0.000 0.982 523 V HN 0.226 8.420 8.190 0.008 0.000 0.443 524 K N 7.268 127.708 120.400 0.067 0.000 2.276 524 K HA 0.212 4.723 4.320 0.052 -0.160 0.283 524 K C -0.787 175.872 176.600 0.098 0.000 1.044 524 K CA -0.922 55.405 56.287 0.067 0.000 0.944 524 K CB 0.177 32.706 32.500 0.049 0.000 1.012 524 K HN 0.461 8.745 8.250 0.056 0.000 0.472 525 V N 3.936 123.912 119.914 0.102 0.000 2.483 525 V HA 0.157 4.259 4.120 -0.030 0.000 0.295 525 V C -1.109 175.046 176.094 0.103 0.000 1.035 525 V CA -0.772 61.556 62.300 0.047 0.000 0.896 525 V CB 1.432 33.259 31.823 0.007 0.000 0.986 525 V HN -0.061 8.207 8.190 0.129 0.000 0.447 526 L N 5.764 126.990 121.223 0.005 0.000 2.361 526 L HA 0.118 4.477 4.340 0.030 0.000 0.278 526 L C -0.880 175.944 176.870 -0.076 0.000 1.113 526 L CA -0.691 54.141 54.840 -0.013 0.000 0.849 526 L CB -0.063 41.967 42.059 -0.048 0.000 1.155 526 L HN 0.814 8.910 8.230 -0.051 0.103 0.452 527 R N 4.421 124.876 120.500 -0.075 0.000 2.615 527 R HA -0.047 4.068 4.340 -0.374 0.000 0.270 527 R C -0.893 175.090 176.300 -0.529 0.000 1.081 527 R CA -0.479 55.465 56.100 -0.259 0.000 1.154 527 R CB 1.389 31.730 30.300 0.068 0.000 1.063 527 R HN 0.174 8.457 8.270 0.022 0.000 0.519 528 T N 0.156 114.081 114.554 -1.048 0.000 2.946 528 T HA -0.133 3.976 4.350 -0.760 -0.215 0.311 528 T C -0.320 174.144 174.700 -0.392 0.000 1.063 528 T CA 0.269 61.874 62.100 -0.825 0.000 1.139 528 T CB 0.550 68.827 68.868 -0.984 0.000 0.994 528 T HN -0.008 7.257 8.240 -1.626 0.000 0.547 529 S N 2.796 118.318 115.700 -0.296 0.000 2.387 529 S HA -0.250 4.125 4.470 -0.159 0.000 0.230 529 S C 0.560 175.060 174.600 -0.167 0.000 1.035 529 S CA 2.411 60.497 58.200 -0.191 0.000 1.014 529 S CB 0.310 63.411 63.200 -0.166 0.000 0.836 529 S HN 0.154 8.350 8.310 -0.319 -0.077 0.466 530 G N 0.497 109.179 108.800 -0.196 0.000 2.788 530 G HA2 0.174 4.062 3.960 -0.121 0.000 0.327 530 G HA3 0.174 4.025 3.960 -0.181 0.000 0.327 530 G C -2.616 172.208 174.900 -0.127 0.000 1.249 530 G CA -0.915 44.092 45.100 -0.155 0.000 1.063 530 G HN -0.118 7.915 8.290 -0.241 0.112 0.497 531 A N 4.986 127.758 122.820 -0.080 0.000 2.350 531 A HA 0.032 4.328 4.320 -0.039 0.000 0.293 531 A C -0.305 177.291 177.584 0.019 0.000 1.231 531 A CA -0.307 51.717 52.037 -0.022 0.000 0.883 531 A CB 0.435 19.447 19.000 0.020 0.000 1.133 531 A HN 0.162 8.269 8.150 -0.071 0.000 0.533 532 R N 4.992 125.519 120.500 0.044 0.000 2.371 532 R HA 0.152 4.521 4.340 0.048 0.000 0.312 532 R C 0.095 176.441 176.300 0.077 0.000 0.980 532 R CA -1.549 54.587 56.100 0.060 0.000 0.867 532 R CB 0.059 30.404 30.300 0.076 0.000 1.163 532 R HN 0.302 8.603 8.270 0.053 0.000 0.492 533 G N 5.686 114.527 108.800 0.068 0.000 2.543 533 G HA2 -0.448 3.544 3.960 0.054 0.000 0.286 533 G HA3 -0.448 3.550 3.960 0.064 0.000 0.286 533 G C -2.069 172.881 174.900 0.083 0.000 1.153 533 G CA 0.215 45.354 45.100 0.066 0.000 0.968 533 G HN 0.320 8.645 8.290 0.058 0.000 0.544 534 N N 2.452 121.203 118.700 0.086 0.000 2.352 534 N HA 0.474 5.426 4.740 0.119 -0.141 0.291 534 N C -2.087 173.490 175.510 0.112 0.000 1.040 534 N CA -1.038 52.070 53.050 0.097 0.000 0.864 534 N CB 2.807 41.333 38.487 0.065 0.000 1.440 534 N HN -0.087 8.339 8.380 0.076 0.000 0.483 535 V N 6.002 126.009 119.914 0.156 0.000 2.709 535 V HA 0.480 4.785 4.120 0.108 -0.120 0.308 535 V C -1.976 174.188 176.094 0.117 0.000 1.062 535 V CA -1.355 61.034 62.300 0.149 0.000 0.901 535 V CB 3.758 35.726 31.823 0.242 0.000 1.003 535 V HN 1.096 9.286 8.190 0.194 0.115 0.425 536 I N 5.718 126.319 120.570 0.053 0.000 2.412 536 I HA 0.695 5.081 4.170 0.065 -0.178 0.296 536 I C -1.251 174.845 176.117 -0.035 0.000 0.987 536 I CA -3.131 58.187 61.300 0.031 0.000 1.180 536 I CB 1.659 39.671 38.000 0.021 0.000 1.340 536 I HN 1.020 9.256 8.210 0.044 0.000 0.455 537 V N 6.888 126.784 119.914 -0.030 0.000 2.349 537 V HA 0.433 4.467 4.120 -0.142 0.000 0.284 537 V C -2.260 173.860 176.094 0.045 0.000 1.014 537 V CA -3.360 58.877 62.300 -0.104 0.000 0.826 537 V CB 1.704 33.326 31.823 -0.335 0.000 1.009 537 V HN 1.105 9.215 8.190 0.058 0.115 0.431 538 P HA 0.564 5.148 4.420 -0.019 -0.176 0.274 538 P C -1.196 176.183 177.300 0.131 0.000 1.237 538 P CA -1.163 61.951 63.100 0.024 0.000 0.793 538 P CB 0.778 32.465 31.700 -0.021 0.000 0.977 539 Y N -6.026 114.297 120.300 0.037 0.000 2.638 539 Y HA 0.958 5.733 4.550 0.088 -0.172 0.335 539 Y C -2.718 173.244 175.900 0.104 0.000 1.155 539 Y CA -2.033 56.117 58.100 0.083 0.000 1.046 539 Y CB 3.802 42.326 38.460 0.107 0.000 1.303 539 Y HN 0.901 8.989 8.280 -0.321 0.000 0.460 540 K N -2.374 118.214 120.400 0.313 0.000 2.575 540 K HA 0.749 5.351 4.320 0.170 -0.179 0.279 540 K C -1.093 175.705 176.600 0.330 0.000 0.969 540 K CA -0.976 55.448 56.287 0.229 0.000 0.868 540 K CB 4.231 36.803 32.500 0.120 0.000 1.457 540 K HN 0.602 9.097 8.250 0.408 0.000 0.426 541 T N -1.065 113.680 114.554 0.320 0.000 2.882 541 T HA 0.540 5.265 4.350 0.419 -0.123 0.287 541 T C 0.218 175.119 174.700 0.334 0.000 1.014 541 T CA -0.738 61.590 62.100 0.379 0.000 1.049 541 T CB 1.143 70.272 68.868 0.434 0.000 1.001 541 T HN 0.060 8.463 8.240 0.271 0.000 0.525 542 I N 2.962 123.759 120.570 0.378 0.000 2.478 542 I HA 0.178 4.511 4.170 0.272 0.000 0.287 542 I C -1.360 174.997 176.117 0.399 0.000 1.042 542 I CA -0.770 60.733 61.300 0.337 0.000 1.067 542 I CB 3.739 41.925 38.000 0.311 0.000 1.233 542 I HN 0.799 9.275 8.210 0.444 0.000 0.431 543 E N 7.048 127.475 120.200 0.379 0.000 2.159 543 E HA -0.069 4.570 4.350 0.482 0.000 0.272 543 E C -0.647 176.147 176.600 0.325 0.000 1.138 543 E CA 1.018 57.656 56.400 0.398 0.000 0.915 543 E CB -1.241 28.649 29.700 0.318 0.000 1.028 543 E HN 0.396 8.944 8.360 0.313 0.000 0.423 544 G N 6.719 115.718 108.800 0.331 0.000 2.648 544 G HA2 0.061 4.269 3.960 0.413 0.000 0.217 544 G HA3 0.061 4.306 3.960 0.318 -0.095 0.217 544 G C 0.281 175.308 174.900 0.212 0.000 1.386 544 G CA 1.281 46.585 45.100 0.340 0.000 0.920 544 G HN 0.092 8.556 8.290 0.290 0.000 0.540 545 T N -2.916 111.726 114.554 0.146 0.000 3.085 545 T HA 0.134 4.554 4.350 0.116 0.000 0.264 545 T C -1.019 173.755 174.700 0.123 0.000 1.019 545 T CA -0.558 61.610 62.100 0.113 0.000 0.910 545 T CB 1.239 70.151 68.868 0.073 0.000 1.059 545 T HN 0.194 8.493 8.240 0.099 0.000 0.542 546 A N 1.195 124.125 122.820 0.183 0.000 2.306 546 A HA 0.256 4.810 4.320 0.186 -0.123 0.314 546 A C -1.036 176.752 177.584 0.340 0.000 1.164 546 A CA -1.509 50.684 52.037 0.260 0.000 0.822 546 A CB 1.416 20.586 19.000 0.283 0.000 1.130 546 A HN -0.836 7.351 8.150 0.196 0.081 0.496 547 R N 2.267 122.895 120.500 0.213 0.000 2.347 547 R HA 0.036 4.412 4.340 0.060 0.000 0.304 547 R C 0.221 176.419 176.300 -0.171 0.000 1.072 547 R CA -0.085 56.048 56.100 0.054 0.000 0.980 547 R CB 0.956 31.252 30.300 -0.006 0.000 0.986 547 R HN 0.627 9.484 8.270 0.176 -0.481 0.448 548 G N 0.712 109.345 108.800 -0.279 0.000 2.535 548 G HA2 0.143 3.147 3.960 -1.592 0.000 0.303 548 G HA3 0.143 3.812 3.960 -0.485 0.000 0.303 548 G C -0.386 174.235 174.900 -0.467 0.000 1.237 548 G CA -1.031 43.652 45.100 -0.694 0.000 0.986 548 G HN 0.080 8.307 8.290 -0.106 0.000 0.494 549 G N -1.656 106.862 108.800 -0.470 0.000 2.136 549 G HA2 -0.326 3.582 3.960 -0.233 0.000 0.242 549 G HA3 -0.326 3.511 3.960 -0.205 0.000 0.242 549 G C 0.316 175.067 174.900 -0.249 0.000 0.989 549 G CA -0.369 44.566 45.100 -0.276 0.000 0.682 549 G HN -0.221 7.976 8.290 -0.586 -0.259 0.522 550 G N -1.490 107.108 108.800 -0.336 0.000 2.149 550 G HA2 -0.450 3.434 3.960 -0.223 0.000 0.235 550 G HA3 -0.450 3.417 3.960 -0.156 0.000 0.235 550 G C -0.959 173.840 174.900 -0.168 0.000 1.018 550 G CA -0.077 44.891 45.100 -0.219 0.000 0.728 550 G HN -0.047 7.894 8.290 -0.529 0.032 0.508 551 E N -0.494 119.582 120.200 -0.207 0.000 2.057 551 E HA -0.040 4.255 4.350 -0.093 0.000 0.191 551 E C -0.907 175.649 176.600 -0.074 0.000 0.959 551 E CA 1.675 58.001 56.400 -0.124 0.000 0.828 551 E CB 1.119 30.745 29.700 -0.124 0.000 0.800 551 E HN -0.370 7.773 8.360 -0.321 0.025 0.460 552 D N -4.534 115.833 120.400 -0.055 0.000 2.379 552 D HA 0.199 4.864 4.640 0.040 0.000 0.218 552 D C -0.567 175.808 176.300 0.125 0.000 1.006 552 D CA 2.211 56.251 54.000 0.066 0.000 0.893 552 D CB 3.062 43.963 40.800 0.168 0.000 1.019 552 D HN -0.075 8.104 8.370 -0.117 0.121 0.503 553 F N -4.900 114.959 119.950 -0.151 0.000 2.601 553 F HA 0.593 5.135 4.527 -0.139 -0.098 0.309 553 F C -2.620 173.051 175.800 -0.215 0.000 1.089 553 F CA -2.647 55.216 58.000 -0.228 0.000 0.940 553 F CB 3.071 41.748 39.000 -0.537 0.000 1.273 553 F HN -0.335 7.820 8.300 -0.241 0.000 0.450 554 E N 2.621 122.721 120.200 -0.167 0.000 2.105 554 E HA 0.030 4.284 4.350 -0.308 -0.088 0.285 554 E C -1.003 175.499 176.600 -0.163 0.000 1.055 554 E CA -1.046 55.230 56.400 -0.208 0.000 0.843 554 E CB 0.824 30.485 29.700 -0.066 0.000 1.067 554 E HN 0.197 8.558 8.360 0.002 0.000 0.398 555 D N 2.794 122.989 120.400 -0.343 0.000 2.341 555 D HA -0.032 4.704 4.640 0.161 0.000 0.245 555 D C -0.749 175.566 176.300 0.024 0.000 1.106 555 D CA -0.551 53.384 54.000 -0.107 0.000 0.905 555 D CB 0.755 41.427 40.800 -0.213 0.000 1.202 555 D HN -0.077 8.017 8.370 -0.459 0.000 0.426 556 T N 0.307 114.942 114.554 0.136 0.000 2.868 556 T HA 0.196 4.582 4.350 0.060 0.000 0.306 556 T C -2.121 172.655 174.700 0.127 0.000 1.224 556 T CA -1.021 61.157 62.100 0.129 0.000 1.012 556 T CB 1.738 70.725 68.868 0.197 0.000 1.221 556 T HN 0.382 8.753 8.240 0.217 0.000 0.499 557 C N 0.949 120.239 119.300 -0.016 0.000 3.170 557 C HA 0.889 5.296 4.460 -0.300 -0.127 0.319 557 C C -1.402 173.316 174.990 -0.453 0.000 1.260 557 C CA -2.137 56.742 59.018 -0.231 0.000 1.374 557 C CB 4.035 31.707 27.740 -0.113 0.000 1.739 557 C HN 0.210 8.427 8.230 -0.021 0.000 0.479 558 G N 0.783 109.075 108.800 -0.847 0.000 2.336 558 G HA2 0.079 3.843 3.960 -0.326 0.000 0.286 558 G HA3 0.079 3.736 3.960 -0.505 0.000 0.286 558 G C -3.665 170.856 174.900 -0.632 0.000 1.269 558 G CA 0.506 45.235 45.100 -0.619 0.000 0.873 558 G HN 0.409 8.081 8.290 -1.031 0.000 0.494 559 E N -0.631 119.436 120.200 -0.222 0.000 2.266 559 E HA 0.388 4.878 4.350 0.012 -0.132 0.268 559 E C -1.177 175.529 176.600 0.177 0.000 0.879 559 E CA -1.185 55.213 56.400 -0.003 0.000 0.762 559 E CB 3.613 33.300 29.700 -0.022 0.000 1.199 559 E HN 0.032 8.316 8.360 -0.127 0.000 0.422 560 L N 2.071 123.421 121.223 0.211 0.000 2.317 560 L HA 0.319 4.684 4.340 0.042 0.000 0.281 560 L C -1.318 175.542 176.870 -0.017 0.000 1.024 560 L CA -1.140 53.747 54.840 0.079 0.000 0.810 560 L CB 3.140 45.246 42.059 0.078 0.000 1.240 560 L HN 0.907 9.142 8.230 0.221 0.127 0.427 561 E N 3.319 123.422 120.200 -0.161 0.000 2.109 561 E HA 0.227 4.576 4.350 -0.000 0.000 0.278 561 E C -1.564 174.875 176.600 -0.270 0.000 0.954 561 E CA -0.815 55.515 56.400 -0.116 0.000 0.779 561 E CB 1.447 31.099 29.700 -0.080 0.000 1.093 561 E HN 0.351 8.583 8.360 -0.212 0.000 0.401 562 F N 4.857 124.811 119.950 0.006 0.000 2.522 562 F HA 0.458 5.027 4.527 0.071 0.000 0.324 562 F C -1.209 174.648 175.800 0.096 0.000 1.077 562 F CA -1.073 56.975 58.000 0.079 0.000 0.944 562 F CB 3.413 42.528 39.000 0.191 0.000 1.175 562 F HN 0.838 9.283 8.300 0.242 0.000 0.468 563 Q N -0.835 119.131 119.800 0.278 0.000 2.831 563 Q HA 0.600 5.153 4.340 0.177 -0.107 0.322 563 Q C -0.525 175.566 176.000 0.152 0.000 0.923 563 Q CA -1.592 54.315 55.803 0.173 0.000 0.767 563 Q CB 4.094 32.888 28.738 0.094 0.000 1.469 563 Q HN -0.339 8.115 8.270 0.306 0.000 0.496 564 N N -0.743 118.016 118.700 0.098 0.000 2.309 564 N HA -0.235 4.642 4.740 0.067 -0.096 0.182 564 N C 0.132 175.677 175.510 0.059 0.000 1.018 564 N CA 2.350 55.441 53.050 0.068 0.000 0.876 564 N CB 0.036 38.552 38.487 0.048 0.000 0.972 564 N HN 0.524 8.957 8.380 0.088 0.000 0.434 565 D N -0.813 119.621 120.400 0.057 0.000 2.290 565 D HA 0.026 4.687 4.640 0.036 0.000 0.224 565 D C -0.106 176.222 176.300 0.046 0.000 0.967 565 D CA 1.363 55.388 54.000 0.042 0.000 0.893 565 D CB 0.993 41.810 40.800 0.028 0.000 1.037 565 D HN -0.039 8.342 8.370 0.062 0.026 0.477 566 E N -1.371 118.859 120.200 0.050 0.000 2.480 566 E HA -0.134 4.212 4.350 -0.007 0.000 0.258 566 E C 0.299 176.956 176.600 0.094 0.000 0.984 566 E CA 1.127 57.543 56.400 0.027 0.000 0.930 566 E CB -0.239 29.445 29.700 -0.028 0.000 0.936 566 E HN 0.066 8.458 8.360 0.053 0.000 0.466 567 I N 1.515 122.123 120.570 0.063 0.000 2.956 567 I HA -0.008 4.256 4.170 0.158 0.000 0.233 567 I C 0.240 176.479 176.117 0.204 0.000 1.054 567 I CA 1.606 62.978 61.300 0.119 0.000 1.456 567 I CB 0.516 38.555 38.000 0.065 0.000 1.297 567 I HN 0.060 8.278 8.210 0.013 0.000 0.448 568 V N -0.405 119.568 119.914 0.098 0.000 2.815 568 V HA 0.134 4.506 4.120 0.419 0.000 0.314 568 V C -1.103 174.936 176.094 -0.092 0.000 1.064 568 V CA -1.833 60.551 62.300 0.139 0.000 0.952 568 V CB 3.264 35.152 31.823 0.108 0.000 1.020 568 V HN -0.447 7.763 8.190 0.033 0.000 0.439 569 K N 5.355 125.672 120.400 -0.139 0.000 2.350 569 K HA 0.416 4.603 4.320 -0.223 0.000 0.241 569 K C -1.490 175.062 176.600 -0.080 0.000 0.994 569 K CA -2.040 54.101 56.287 -0.244 0.000 0.839 569 K CB 3.599 35.762 32.500 -0.560 0.000 1.244 569 K HN 0.393 8.720 8.250 0.128 0.000 0.443 570 T N -2.240 112.255 114.554 -0.099 0.000 2.876 570 T HA 0.904 5.528 4.350 -0.045 -0.301 0.289 570 T C -0.390 174.229 174.700 -0.134 0.000 1.014 570 T CA -2.701 59.355 62.100 -0.073 0.000 0.986 570 T CB 2.457 71.303 68.868 -0.036 0.000 1.021 570 T HN -0.129 8.038 8.240 -0.121 0.000 0.458 571 I N 4.341 124.818 120.570 -0.155 0.000 2.325 571 I HA 0.073 4.053 4.170 -0.317 0.000 0.291 571 I C -0.808 175.294 176.117 -0.025 0.000 1.019 571 I CA -0.716 60.453 61.300 -0.218 0.000 1.302 571 I CB 1.212 39.044 38.000 -0.279 0.000 1.401 571 I HN 0.043 8.201 8.210 -0.086 0.000 0.485 572 S N 7.844 123.566 115.700 0.036 0.000 2.422 572 S HA 0.711 5.464 4.470 0.055 -0.249 0.308 572 S C -0.677 173.996 174.600 0.121 0.000 1.097 572 S CA -0.984 57.259 58.200 0.071 0.000 1.099 572 S CB 0.706 63.944 63.200 0.063 0.000 0.976 572 S HN 0.384 8.725 8.310 0.053 0.000 0.471 573 V N 6.542 126.534 119.914 0.132 0.000 2.487 573 V HA 0.145 4.362 4.120 0.160 0.000 0.298 573 V C -1.299 174.874 176.094 0.131 0.000 1.028 573 V CA -1.312 61.088 62.300 0.168 0.000 0.860 573 V CB 3.516 35.504 31.823 0.274 0.000 0.991 573 V HN 0.698 8.954 8.190 0.111 0.000 0.427 574 K N 7.927 128.387 120.400 0.100 0.000 2.338 574 K HA 0.175 4.730 4.320 0.070 -0.194 0.290 574 K C -0.630 176.023 176.600 0.087 0.000 1.069 574 K CA -0.849 55.482 56.287 0.072 0.000 0.941 574 K CB -0.305 32.218 32.500 0.038 0.000 1.023 574 K HN 0.483 8.790 8.250 0.094 0.000 0.477 575 V N 9.262 129.232 119.914 0.094 0.000 2.455 575 V HA -0.087 4.122 4.120 0.148 0.000 0.273 575 V C -0.648 175.484 176.094 0.062 0.000 1.045 575 V CA 0.653 63.016 62.300 0.106 0.000 0.976 575 V CB 0.357 32.242 31.823 0.103 0.000 0.993 575 V HN -0.061 8.179 8.190 0.083 0.000 0.475 576 I N 7.240 127.844 120.570 0.058 0.000 2.581 576 I HA -0.006 4.173 4.170 0.015 0.000 0.288 576 I C -0.303 175.829 176.117 0.025 0.000 1.047 576 I CA -1.780 59.535 61.300 0.025 0.000 1.374 576 I CB 0.228 38.227 38.000 -0.002 0.000 1.423 576 I HN 0.036 8.298 8.210 0.087 0.000 0.549 577 D N 1.479 121.889 120.400 0.016 0.000 2.414 577 D HA -0.189 4.649 4.640 0.011 -0.191 0.242 577 D C 0.051 176.368 176.300 0.027 0.000 1.129 577 D CA -0.573 53.439 54.000 0.020 0.000 0.885 577 D CB 0.441 41.258 40.800 0.028 0.000 1.198 577 D HN -0.124 8.253 8.370 0.011 0.000 0.437 578 D N 2.120 122.544 120.400 0.040 0.000 2.478 578 D HA -0.271 4.388 4.640 0.031 0.000 0.234 578 D C 0.199 176.518 176.300 0.032 0.000 1.154 578 D CA 0.975 55.002 54.000 0.045 0.000 0.874 578 D CB 0.534 41.385 40.800 0.085 0.000 1.198 578 D HN -0.315 8.350 8.370 0.039 -0.272 0.455 579 E N 3.326 123.527 120.200 0.001 0.000 1.999 579 E HA -0.213 4.130 4.350 -0.013 0.000 0.198 579 E C 0.395 176.981 176.600 -0.024 0.000 0.960 579 E CA 2.157 58.540 56.400 -0.027 0.000 0.870 579 E CB 0.451 30.110 29.700 -0.067 0.000 0.827 579 E HN 0.498 8.855 8.360 -0.005 0.000 0.511 580 E N -3.961 116.191 120.200 -0.081 0.000 2.520 580 E HA -0.045 4.327 4.350 0.037 0.000 0.201 580 E C -0.204 176.443 176.600 0.079 0.000 0.894 580 E CA 0.793 57.184 56.400 -0.015 0.000 1.161 580 E CB 0.205 29.905 29.700 0.000 0.000 1.137 580 E HN 0.206 8.466 8.360 -0.166 0.000 0.510 581 Y N -4.286 116.038 120.300 0.040 0.000 2.777 581 Y HA 0.271 4.847 4.550 0.043 0.000 0.248 581 Y C -1.073 174.854 175.900 0.045 0.000 1.127 581 Y CA -2.202 55.922 58.100 0.040 0.000 1.149 581 Y CB -0.064 38.413 38.460 0.029 0.000 1.230 581 Y HN -0.556 7.416 8.280 -0.514 0.000 0.586 582 E N 3.111 123.292 120.200 -0.032 0.000 2.360 582 E HA 0.032 4.364 4.350 -0.030 0.000 0.269 582 E C -0.399 176.243 176.600 0.069 0.000 1.022 582 E CA -0.019 56.372 56.400 -0.015 0.000 0.887 582 E CB 1.222 30.891 29.700 -0.051 0.000 0.990 582 E HN -0.438 7.886 8.360 -0.059 0.000 0.426 583 K N 2.568 123.012 120.400 0.073 0.000 2.029 583 K HA -0.220 4.155 4.320 0.091 0.000 0.205 583 K C -0.851 175.781 176.600 0.053 0.000 1.042 583 K CA 1.782 58.114 56.287 0.075 0.000 0.949 583 K CB 0.968 33.510 32.500 0.069 0.000 0.740 583 K HN 0.444 8.732 8.250 0.064 0.000 0.442 584 N N -5.046 113.677 118.700 0.037 0.000 3.127 584 N HA 0.103 4.914 4.740 0.026 -0.056 0.239 584 N C -1.589 173.933 175.510 0.019 0.000 1.407 584 N CA -0.675 52.388 53.050 0.022 0.000 0.891 584 N CB 1.986 40.477 38.487 0.007 0.000 1.447 584 N HN -0.679 7.723 8.380 0.037 0.000 0.507 585 K N -2.979 117.431 120.400 0.016 0.000 2.443 585 K HA 0.371 4.706 4.320 0.026 0.000 0.251 585 K C -1.842 174.744 176.600 -0.024 0.000 0.972 585 K CA -2.078 54.225 56.287 0.027 0.000 0.833 585 K CB 3.719 36.270 32.500 0.085 0.000 1.317 585 K HN 0.494 8.751 8.250 0.011 0.000 0.441 586 T N 1.904 116.426 114.554 -0.054 0.000 2.993 586 T HA 0.917 5.312 4.350 -0.262 -0.203 0.312 586 T C -2.143 172.415 174.700 -0.237 0.000 1.115 586 T CA -1.164 60.798 62.100 -0.229 0.000 1.027 586 T CB 1.602 70.271 68.868 -0.331 0.000 1.116 586 T HN -0.175 8.060 8.240 -0.008 0.000 0.464 587 F N 3.726 123.341 119.950 -0.558 0.000 2.650 587 F HA 0.528 4.932 4.527 -0.339 -0.081 0.320 587 F C -3.108 172.316 175.800 -0.627 0.000 1.091 587 F CA -2.339 55.332 58.000 -0.548 0.000 0.962 587 F CB 2.459 40.936 39.000 -0.871 0.000 1.363 587 F HN 0.719 8.500 8.300 -0.865 0.000 0.482 588 F N -3.449 116.461 119.950 -0.067 0.000 2.523 588 F HA 1.056 5.591 4.527 -0.320 -0.200 0.329 588 F C -1.285 174.500 175.800 -0.026 0.000 1.061 588 F CA -2.320 55.593 58.000 -0.144 0.000 0.967 588 F CB 3.629 42.595 39.000 -0.056 0.000 1.218 588 F HN 0.747 9.164 8.300 0.381 0.112 0.480 589 L N -0.213 121.050 121.223 0.066 0.000 2.381 589 L HA 0.659 5.314 4.340 0.278 -0.149 0.274 589 L C -1.972 175.040 176.870 0.236 0.000 0.988 589 L CA -1.222 53.701 54.840 0.138 0.000 0.824 589 L CB 3.506 45.543 42.059 -0.035 0.000 1.263 589 L HN 0.661 8.763 8.230 -0.046 0.100 0.410 590 E N 6.084 126.492 120.200 0.347 0.000 2.191 590 E HA 0.371 4.962 4.350 0.401 0.000 0.263 590 E C -1.973 174.841 176.600 0.356 0.000 0.881 590 E CA -2.259 54.348 56.400 0.345 0.000 0.757 590 E CB 3.505 33.334 29.700 0.215 0.000 1.147 590 E HN 0.558 9.124 8.360 0.343 0.000 0.414 591 I N 2.287 123.050 120.570 0.320 0.000 2.385 591 I HA 0.692 5.124 4.170 0.232 -0.123 0.294 591 I C -0.722 175.449 176.117 0.091 0.000 0.988 591 I CA -1.380 60.011 61.300 0.153 0.000 1.265 591 I CB 1.508 39.447 38.000 -0.102 0.000 1.388 591 I HN 0.130 8.581 8.210 0.402 0.000 0.480 592 G N 3.939 112.781 108.800 0.069 0.000 2.563 592 G HA2 0.080 4.072 3.960 0.053 0.000 0.283 592 G HA3 0.080 4.061 3.960 0.035 0.000 0.283 592 G C -1.028 173.875 174.900 0.005 0.000 1.309 592 G CA -1.594 43.530 45.100 0.040 0.000 1.022 592 G HN 0.312 8.527 8.290 0.086 0.126 0.501 593 E N 0.236 120.442 120.200 0.010 0.000 2.376 593 E HA 0.024 4.382 4.350 0.013 0.000 0.266 593 E C -1.837 174.755 176.600 -0.013 0.000 1.009 593 E CA -1.503 54.902 56.400 0.008 0.000 0.902 593 E CB 0.353 30.066 29.700 0.021 0.000 0.972 593 E HN 0.114 8.485 8.360 0.019 0.000 0.439 594 P HA 0.019 4.515 4.420 -0.135 -0.158 0.267 594 P C -0.984 176.323 177.300 0.012 0.000 1.209 594 P CA -0.032 63.038 63.100 -0.050 0.000 0.763 594 P CB 0.322 32.041 31.700 0.032 0.000 0.816 595 R N 3.682 124.183 120.500 0.002 0.000 2.265 595 R HA 0.354 4.710 4.340 0.027 0.000 0.328 595 R C -1.346 174.976 176.300 0.038 0.000 0.969 595 R CA -2.065 54.047 56.100 0.020 0.000 0.832 595 R CB 1.217 31.522 30.300 0.009 0.000 1.139 595 R HN 0.925 9.073 8.270 -0.025 0.107 0.457 596 L N 5.467 126.719 121.223 0.048 0.000 2.455 596 L HA -0.096 4.289 4.340 0.075 0.000 0.272 596 L C -0.683 176.212 176.870 0.042 0.000 1.174 596 L CA 0.133 55.007 54.840 0.056 0.000 0.869 596 L CB 0.357 42.447 42.059 0.050 0.000 1.130 596 L HN 0.646 8.903 8.230 0.044 0.000 0.474 597 V N 7.515 127.457 119.914 0.047 0.000 2.427 597 V HA -0.131 4.006 4.120 0.029 0.000 0.268 597 V C -0.592 175.520 176.094 0.030 0.000 1.046 597 V CA 0.061 62.383 62.300 0.036 0.000 0.970 597 V CB -0.512 31.334 31.823 0.040 0.000 1.001 597 V HN 0.143 8.369 8.190 0.060 0.000 0.476 598 E N 7.977 128.190 120.200 0.023 0.000 2.289 598 E HA 0.048 4.410 4.350 0.020 0.000 0.278 598 E C -0.729 175.882 176.600 0.018 0.000 1.032 598 E CA -0.185 56.226 56.400 0.019 0.000 0.854 598 E CB 0.506 30.214 29.700 0.014 0.000 1.046 598 E HN 0.084 8.457 8.360 0.020 0.000 0.409 599 M N 2.356 121.967 119.600 0.019 0.000 2.541 599 M HA 0.079 4.571 4.480 0.019 0.000 0.252 599 M C -0.409 175.902 176.300 0.018 0.000 1.125 599 M CA -0.043 55.268 55.300 0.019 0.000 1.091 599 M CB 0.435 33.047 32.600 0.020 0.000 1.420 599 M HN 0.205 8.506 8.290 0.019 0.000 0.486 600 S N -1.613 114.097 115.700 0.017 0.000 2.652 600 S HA 0.246 4.728 4.470 0.020 0.000 0.252 600 S C -0.284 174.324 174.600 0.014 0.000 1.219 600 S CA -0.209 58.002 58.200 0.018 0.000 1.151 600 S CB 0.258 63.470 63.200 0.021 0.000 1.080 600 S HN -0.415 7.860 8.310 0.016 0.044 0.481 601 E N 4.937 125.144 120.200 0.011 0.000 2.190 601 E HA -0.187 4.165 4.350 0.003 0.000 0.191 601 E C 0.031 176.632 176.600 0.001 0.000 0.978 601 E CA 0.680 57.082 56.400 0.004 0.000 0.839 601 E CB -0.082 29.618 29.700 0.000 0.000 0.787 601 E HN 0.223 8.591 8.360 0.013 0.000 0.473 602 K N 0.572 120.978 120.400 0.010 0.000 2.262 602 K HA -0.040 4.277 4.320 -0.005 0.000 0.288 602 K C -0.004 176.615 176.600 0.032 0.000 1.090 602 K CA -0.228 56.068 56.287 0.016 0.000 0.918 602 K CB -1.247 31.275 32.500 0.037 0.000 1.139 602 K HN -0.162 8.081 8.250 0.015 0.016 0.462 603 K N 4.534 124.947 120.400 0.022 0.000 2.352 603 K HA 0.053 4.398 4.320 0.040 0.000 0.194 603 K C -0.006 176.631 176.600 0.062 0.000 1.038 603 K CA 0.268 56.576 56.287 0.034 0.000 1.023 603 K CB 0.590 33.101 32.500 0.018 0.000 0.840 603 K HN 0.475 8.726 8.250 0.002 0.000 0.519 604 G N -1.337 107.500 108.800 0.061 0.000 2.070 604 G HA2 -0.106 4.036 3.960 0.304 0.000 0.076 604 G HA3 -0.106 3.936 3.960 0.138 0.000 0.076 604 G C -1.025 173.823 174.900 -0.087 0.000 0.735 604 G CA -0.015 45.166 45.100 0.135 0.000 1.158 604 G HN -0.604 7.661 8.290 0.014 0.033 0.393 605 G N 0.514 109.249 108.800 -0.109 0.000 2.136 605 G HA2 -0.225 3.646 3.960 -0.148 0.000 0.242 605 G HA3 -0.225 3.529 3.960 -0.345 0.000 0.242 605 G C -0.981 173.675 174.900 -0.406 0.000 0.989 605 G CA 0.024 44.967 45.100 -0.262 0.000 0.682 605 G HN -0.213 8.071 8.290 -0.010 0.000 0.522 606 F N 0.332 120.278 119.950 -0.007 0.000 2.291 606 F HA 0.174 4.695 4.527 -0.009 0.000 0.368 606 F C -0.496 175.298 175.800 -0.011 0.000 1.085 606 F CA -0.534 57.461 58.000 -0.008 0.000 1.165 606 F CB -0.117 38.879 39.000 -0.006 0.000 1.429 606 F HN -0.439 7.900 8.300 0.125 0.036 0.503 607 T N 4.468 119.079 114.554 0.094 0.000 2.893 607 T HA 0.147 4.540 4.350 0.072 0.000 0.293 607 T C -0.727 173.994 174.700 0.034 0.000 1.027 607 T CA -1.353 60.779 62.100 0.054 0.000 0.988 607 T CB 2.174 71.050 68.868 0.013 0.000 1.043 607 T HN 0.155 8.416 8.240 0.034 0.000 0.461 608 I N 6.543 127.127 120.570 0.023 0.000 2.578 608 I HA -0.016 4.158 4.170 0.007 0.000 0.286 608 I C -0.739 175.358 176.117 -0.033 0.000 1.126 608 I CA 0.535 61.833 61.300 -0.003 0.000 1.380 608 I CB 0.700 38.694 38.000 -0.010 0.000 1.408 608 I HN 0.304 8.529 8.210 0.026 0.000 0.532 609 T N 11.614 126.138 114.554 -0.050 0.000 2.747 609 T HA 0.124 4.437 4.350 -0.062 0.000 0.301 609 T C -0.514 174.105 174.700 -0.135 0.000 0.952 609 T CA -0.279 61.776 62.100 -0.074 0.000 0.983 609 T CB 0.367 69.196 68.868 -0.064 0.000 0.930 609 T HN 0.271 8.488 8.240 -0.039 0.000 0.494 610 E N 8.138 128.258 120.200 -0.134 0.000 1.852 610 E HA 0.028 4.205 4.350 -0.288 0.000 0.276 610 E C -1.416 175.044 176.600 -0.233 0.000 1.163 610 E CA -0.320 55.959 56.400 -0.202 0.000 1.117 610 E CB -0.856 28.771 29.700 -0.122 0.000 1.124 610 E HN 0.402 8.705 8.360 -0.094 0.000 0.458 611 E N 3.951 123.948 120.200 -0.338 0.000 2.451 611 E HA 0.015 4.230 4.350 -0.226 0.000 0.295 611 E C -1.963 174.439 176.600 -0.331 0.000 0.966 611 E CA -0.376 55.867 56.400 -0.261 0.000 0.808 611 E CB 1.666 31.303 29.700 -0.105 0.000 1.242 611 E HN -0.375 7.695 8.360 -0.396 0.052 0.412 612 Y N 4.542 124.846 120.300 0.006 0.000 2.556 612 Y HA -0.051 4.504 4.550 0.009 0.000 0.352 612 Y C 0.319 176.223 175.900 0.006 0.000 1.006 612 Y CA -0.167 57.937 58.100 0.007 0.000 1.277 612 Y CB -0.056 38.407 38.460 0.006 0.000 1.136 612 Y HN 0.441 8.743 8.280 0.037 0.000 0.523 613 D N 3.003 123.460 120.400 0.096 0.000 4.248 613 D HA -0.295 4.372 4.640 0.045 0.000 0.248 613 D C -1.850 174.466 176.300 0.027 0.000 1.056 613 D CA 0.886 54.921 54.000 0.059 0.000 1.191 613 D CB -0.091 40.751 40.800 0.069 0.000 0.870 613 D HN 0.413 8.820 8.370 0.062 0.000 0.410 614 D N 1.438 121.840 120.400 0.003 0.000 2.803 614 D HA 0.058 4.698 4.640 -0.000 0.000 0.218 614 D C -1.180 175.111 176.300 -0.016 0.000 1.245 614 D CA -0.705 53.291 54.000 -0.008 0.000 0.821 614 D CB 2.373 43.162 40.800 -0.017 0.000 1.626 614 D HN -0.132 8.236 8.370 -0.004 0.000 0.487 615 K N 1.709 122.099 120.400 -0.017 0.000 2.358 615 K HA 0.029 4.333 4.320 -0.026 0.000 0.197 615 K C 0.016 176.596 176.600 -0.033 0.000 1.025 615 K CA 0.056 56.328 56.287 -0.025 0.000 1.104 615 K CB 0.413 32.901 32.500 -0.021 0.000 0.855 615 K HN 0.064 8.306 8.250 -0.013 0.000 0.531 616 Q N 1.529 121.311 119.800 -0.031 0.000 2.466 616 Q HA 0.297 4.614 4.340 -0.037 0.000 0.242 616 Q C -1.826 174.152 176.000 -0.036 0.000 1.046 616 Q CA -1.678 54.105 55.803 -0.033 0.000 0.841 616 Q CB 0.785 29.507 28.738 -0.026 0.000 1.193 616 Q HN -0.333 8.251 8.270 -0.027 -0.331 0.508 617 P HA 0.089 4.485 4.420 -0.040 0.000 0.251 617 P C -0.991 176.289 177.300 -0.035 0.000 1.223 617 P CA -0.281 62.795 63.100 -0.041 0.000 0.796 617 P CB 0.481 32.153 31.700 -0.047 0.000 1.068 618 L N -2.426 118.777 121.223 -0.033 0.000 3.423 618 L HA -0.207 4.116 4.340 -0.028 0.000 0.671 618 L C -0.450 176.404 176.870 -0.028 0.000 1.083 618 L CA 0.159 54.982 54.840 -0.028 0.000 1.201 618 L CB -1.504 40.541 42.059 -0.022 0.000 1.578 618 L HN -0.269 7.871 8.230 -0.036 0.068 0.839 619 T N 4.332 118.867 114.554 -0.031 0.000 2.875 619 T HA 0.083 4.418 4.350 -0.026 0.000 0.307 619 T C -0.181 174.505 174.700 -0.023 0.000 1.013 619 T CA 0.029 62.111 62.100 -0.030 0.000 0.970 619 T CB 0.047 68.891 68.868 -0.039 0.000 0.986 619 T HN 0.038 8.256 8.240 -0.035 0.000 0.536 620 S N 7.909 123.598 115.700 -0.018 0.000 3.072 620 S HA 0.057 4.518 4.470 -0.016 0.000 0.306 620 S C -1.265 173.327 174.600 -0.013 0.000 1.207 620 S CA 0.419 58.610 58.200 -0.015 0.000 1.008 620 S CB -0.082 63.111 63.200 -0.012 0.000 1.390 620 S HN 0.443 8.742 8.310 -0.017 0.000 0.523 621 K N 3.854 124.245 120.400 -0.014 0.000 2.375 621 K HA 0.269 4.583 4.320 -0.010 0.000 0.249 621 K C -1.109 175.484 176.600 -0.011 0.000 0.942 621 K CA -0.209 56.071 56.287 -0.012 0.000 0.806 621 K CB 1.553 34.045 32.500 -0.014 0.000 1.227 621 K HN -0.263 7.959 8.250 -0.016 0.019 0.430 622 E N 0.685 120.880 120.200 -0.009 0.000 2.639 622 E HA -0.029 4.316 4.350 -0.008 0.000 0.378 622 E C -1.895 174.701 176.600 -0.006 0.000 1.002 622 E CA 0.141 56.536 56.400 -0.008 0.000 0.747 622 E CB 0.499 30.195 29.700 -0.007 0.000 1.571 622 E HN 0.124 8.479 8.360 -0.008 0.000 0.382 623 E N 4.058 124.255 120.200 -0.006 0.000 2.187 623 E HA 0.233 4.581 4.350 -0.004 0.000 0.268 623 E C -0.387 176.211 176.600 -0.004 0.000 0.896 623 E CA -0.792 55.605 56.400 -0.004 0.000 0.766 623 E CB 1.399 31.096 29.700 -0.004 0.000 1.142 623 E HN 0.155 8.511 8.360 -0.006 0.000 0.408 624 E N 6.026 126.224 120.200 -0.003 0.000 2.452 624 E HA 0.033 4.381 4.350 -0.003 0.000 0.293 624 E C -0.507 176.092 176.600 -0.002 0.000 1.535 624 E CA -0.859 55.540 56.400 -0.003 0.000 1.816 624 E CB -0.703 28.996 29.700 -0.003 0.000 1.494 624 E HN 0.543 8.901 8.360 -0.003 0.000 0.464 625 E N 1.371 121.569 120.200 -0.002 0.000 2.204 625 E HA -0.329 4.019 4.350 -0.003 0.000 0.194 625 E C 1.578 178.178 176.600 -0.001 0.000 0.989 625 E CA 2.778 59.177 56.400 -0.002 0.000 0.824 625 E CB -0.023 29.677 29.700 -0.001 0.000 0.756 625 E HN -0.185 8.074 8.360 -0.002 0.100 0.477 626 R N -3.133 117.367 120.500 0.000 0.000 2.096 626 R HA -0.259 4.084 4.340 0.004 0.000 0.235 626 R C 2.278 178.579 176.300 0.002 0.000 1.127 626 R CA 2.569 58.670 56.100 0.002 0.000 0.968 626 R CB -0.539 29.763 30.300 0.003 0.000 0.861 626 R HN 0.193 8.438 8.270 -0.000 0.024 0.440 627 R N -0.686 119.814 120.500 -0.000 0.000 2.119 627 R HA -0.146 4.195 4.340 0.000 0.000 0.222 627 R C 2.331 178.628 176.300 -0.005 0.000 1.088 627 R CA 2.127 58.226 56.100 -0.001 0.000 0.984 627 R CB -0.505 29.795 30.300 -0.001 0.000 0.884 627 R HN -0.569 7.592 8.270 -0.001 0.109 0.447 628 I N -1.910 118.657 120.570 -0.006 0.000 2.286 628 I HA -0.419 3.745 4.170 -0.011 0.000 0.248 628 I C 2.025 178.134 176.117 -0.012 0.000 1.115 628 I CA 3.353 64.648 61.300 -0.009 0.000 1.392 628 I CB -0.342 37.653 38.000 -0.007 0.000 1.065 628 I HN -0.403 7.720 8.210 -0.004 0.084 0.418 629 A N -1.620 121.196 122.820 -0.008 0.000 2.067 629 A HA -0.101 4.211 4.320 -0.012 0.000 0.217 629 A C 1.420 178.999 177.584 -0.009 0.000 1.156 629 A CA 2.794 54.827 52.037 -0.007 0.000 0.683 629 A CB -0.733 18.268 19.000 0.001 0.000 0.808 629 A HN 0.440 8.391 8.150 -0.004 0.197 0.455 630 E N -1.008 119.189 120.200 -0.006 0.000 2.418 630 E HA -0.242 4.111 4.350 0.005 0.000 0.197 630 E C 1.714 178.306 176.600 -0.014 0.000 1.026 630 E CA 1.962 58.361 56.400 -0.002 0.000 0.862 630 E CB -1.279 28.424 29.700 0.004 0.000 0.799 630 E HN -0.201 7.982 8.360 -0.005 0.173 0.518 631 M N -2.881 116.701 119.600 -0.030 0.000 2.346 631 M HA -0.086 4.370 4.480 -0.040 0.000 0.263 631 M C 1.162 177.403 176.300 -0.098 0.000 1.064 631 M CA 2.086 57.354 55.300 -0.053 0.000 1.083 631 M CB -0.162 32.404 32.600 -0.057 0.000 1.399 631 M HN -0.744 7.478 8.290 -0.026 0.053 0.435 632 G N -0.092 108.653 108.800 -0.091 0.000 4.951 632 G HA2 0.174 4.006 3.960 -0.213 0.000 0.282 632 G HA3 0.174 4.036 3.960 -0.162 0.000 0.282 632 G C -1.857 173.036 174.900 -0.011 0.000 1.301 632 G CA -0.490 44.534 45.100 -0.127 0.000 0.975 632 G HN -0.548 7.564 8.290 -0.056 0.145 0.589 633 R N 0.160 120.670 120.500 0.016 0.000 2.459 633 R HA 0.359 4.726 4.340 0.045 0.000 0.281 633 R C -2.188 174.158 176.300 0.077 0.000 1.050 633 R CA -2.780 53.347 56.100 0.045 0.000 1.055 633 R CB -0.323 29.999 30.300 0.036 0.000 1.045 633 R HN -0.555 7.718 8.270 0.004 0.000 0.495 634 P HA 0.150 4.623 4.420 0.088 0.000 0.280 634 P C -1.356 176.013 177.300 0.115 0.000 1.244 634 P CA -0.324 62.849 63.100 0.121 0.000 0.784 634 P CB 0.629 32.453 31.700 0.207 0.000 0.913 635 I N -3.731 116.892 120.570 0.089 0.000 3.067 635 I HA 0.412 4.635 4.170 0.088 0.000 0.312 635 I C -1.453 174.720 176.117 0.095 0.000 1.073 635 I CA -2.578 58.768 61.300 0.077 0.000 1.016 635 I CB 2.877 40.900 38.000 0.038 0.000 1.227 635 I HN -0.172 8.064 8.210 0.043 0.000 0.456 636 L N -3.107 118.162 121.223 0.077 0.000 2.347 636 L HA 0.423 4.910 4.340 0.118 -0.076 0.268 636 L C -0.265 176.614 176.870 0.016 0.000 1.019 636 L CA -1.581 53.303 54.840 0.074 0.000 0.806 636 L CB 0.939 43.039 42.059 0.067 0.000 1.339 636 L HN -0.203 8.063 8.230 0.059 0.000 0.463 637 G N -2.496 106.300 108.800 -0.007 0.000 2.611 637 G HA2 -0.081 3.857 3.960 -0.037 0.000 0.273 637 G HA3 -0.081 3.839 3.960 -0.067 0.000 0.273 637 G C -0.296 174.605 174.900 0.002 0.000 1.305 637 G CA -0.602 44.478 45.100 -0.032 0.000 1.010 637 G HN -0.035 8.168 8.290 -0.001 0.086 0.509 638 E N -1.210 118.999 120.200 0.016 0.000 2.058 638 E HA -0.220 4.176 4.350 0.077 0.000 0.194 638 E C -0.290 176.414 176.600 0.172 0.000 0.997 638 E CA 2.063 58.522 56.400 0.100 0.000 0.801 638 E CB 0.320 30.121 29.700 0.169 0.000 0.746 638 E HN 0.276 8.629 8.360 -0.012 0.000 0.450 639 H N -5.912 113.187 119.070 0.049 0.000 2.934 639 H HA 0.314 4.904 4.556 0.057 0.000 0.340 639 H C -1.294 174.101 175.328 0.112 0.000 1.008 639 H CA -1.414 54.673 56.048 0.066 0.000 1.317 639 H CB 0.854 30.648 29.762 0.054 0.000 1.670 639 H HN -0.525 7.693 8.280 -0.104 0.000 0.516 640 T N 0.976 115.611 114.554 0.136 0.000 2.947 640 T HA 0.188 4.645 4.350 0.180 0.000 0.337 640 T C -0.979 173.914 174.700 0.322 0.000 1.139 640 T CA -0.782 61.431 62.100 0.188 0.000 0.992 640 T CB 0.114 69.048 68.868 0.109 0.000 1.043 640 T HN 0.208 8.543 8.240 0.157 0.000 0.498 641 K N 6.108 126.732 120.400 0.374 0.000 2.592 641 K HA 0.415 5.087 4.320 0.231 -0.213 0.259 641 K C -2.942 173.601 176.600 -0.096 0.000 0.937 641 K CA 0.160 56.562 56.287 0.191 0.000 0.874 641 K CB 3.524 36.122 32.500 0.164 0.000 1.339 641 K HN -0.035 8.462 8.250 0.410 0.000 0.425 642 L N 4.821 125.763 121.223 -0.468 0.000 2.341 642 L HA 0.564 4.812 4.340 -0.483 -0.197 0.278 642 L C -2.275 174.385 176.870 -0.350 0.000 1.005 642 L CA -1.417 53.034 54.840 -0.649 0.000 0.818 642 L CB 4.018 45.254 42.059 -1.371 0.000 1.259 642 L HN 0.498 8.508 8.230 -0.367 0.000 0.418 643 E N 7.409 127.415 120.200 -0.323 0.000 2.081 643 E HA 0.277 4.219 4.350 -0.853 -0.104 0.281 643 E C -1.717 174.523 176.600 -0.600 0.000 0.986 643 E CA -1.191 54.884 56.400 -0.542 0.000 0.796 643 E CB 1.570 31.056 29.700 -0.356 0.000 1.085 643 E HN 0.448 8.656 8.360 -0.253 0.000 0.398 644 V N 8.003 127.401 119.914 -0.861 0.000 2.333 644 V HA 0.422 4.392 4.120 -0.584 -0.200 0.274 644 V C -1.021 174.649 176.094 -0.707 0.000 1.028 644 V CA -1.113 60.669 62.300 -0.863 0.000 0.851 644 V CB -0.056 30.885 31.823 -1.469 0.000 1.000 644 V HN 1.226 8.664 8.190 -1.075 0.107 0.456 645 I N 8.705 129.038 120.570 -0.395 0.000 2.304 645 I HA 0.311 4.482 4.170 -0.262 -0.158 0.291 645 I C -0.655 175.388 176.117 -0.123 0.000 1.018 645 I CA -0.780 60.380 61.300 -0.234 0.000 1.260 645 I CB 1.145 39.059 38.000 -0.144 0.000 1.390 645 I HN 1.170 9.080 8.210 -0.319 0.108 0.475 646 I N 8.847 129.376 120.570 -0.069 0.000 2.308 646 I HA 0.248 4.598 4.170 0.003 -0.179 0.293 646 I C -0.719 175.400 176.117 0.004 0.000 1.078 646 I CA -0.266 61.036 61.300 0.004 0.000 1.292 646 I CB -0.377 37.667 38.000 0.074 0.000 1.423 646 I HN 1.135 9.178 8.210 -0.077 0.121 0.493 647 E N 6.509 126.717 120.200 0.013 0.000 2.207 647 E HA 0.497 4.849 4.350 0.005 0.000 0.270 647 E C -1.220 175.371 176.600 -0.015 0.000 0.927 647 E CA -3.086 53.321 56.400 0.012 0.000 0.799 647 E CB 2.165 31.881 29.700 0.027 0.000 1.172 647 E HN 0.922 9.190 8.360 0.025 0.107 0.404 648 E N 2.149 122.332 120.200 -0.029 0.000 2.180 648 E HA 0.044 4.248 4.350 -0.245 0.000 0.283 648 E C -0.856 175.687 176.600 -0.095 0.000 1.061 648 E CA -0.168 56.155 56.400 -0.128 0.000 0.861 648 E CB 0.112 29.795 29.700 -0.029 0.000 1.056 648 E HN 0.450 8.813 8.360 0.005 0.000 0.407 649 S N 4.413 119.996 115.700 -0.194 0.000 2.652 649 S HA 0.281 4.783 4.470 0.053 0.000 0.252 649 S C -1.039 173.495 174.600 -0.111 0.000 1.219 649 S CA -0.382 57.791 58.200 -0.044 0.000 1.151 649 S CB 1.721 64.955 63.200 0.057 0.000 1.080 649 S HN 0.310 8.432 8.310 -0.314 0.000 0.481 650 Y N 2.819 123.160 120.300 0.069 0.000 2.466 650 Y HA -0.098 4.471 4.550 0.033 0.000 0.272 650 Y C 0.462 176.390 175.900 0.048 0.000 1.169 650 Y CA 0.681 58.808 58.100 0.044 0.000 1.285 650 Y CB 0.328 38.805 38.460 0.028 0.000 1.078 650 Y HN 0.259 8.718 8.280 0.299 0.000 0.523 651 E N -0.615 119.710 120.200 0.209 0.000 2.047 651 E HA -0.297 4.143 4.350 0.149 0.000 0.191 651 E C 0.129 176.840 176.600 0.185 0.000 0.987 651 E CA 0.983 57.484 56.400 0.170 0.000 0.799 651 E CB 0.206 29.996 29.700 0.151 0.000 0.752 651 E HN 0.114 8.519 8.360 0.200 0.076 0.449 652 F N 1.014 120.989 119.950 0.042 0.000 2.361 652 F HA 0.125 4.669 4.527 0.028 0.000 0.364 652 F C -1.469 174.342 175.800 0.019 0.000 1.120 652 F CA -1.323 56.692 58.000 0.025 0.000 1.102 652 F CB 0.569 39.575 39.000 0.011 0.000 1.183 652 F HN -0.570 7.900 8.300 0.284 0.000 0.476 653 K N 8.453 128.597 120.400 -0.427 0.000 2.244 653 K HA 0.228 4.410 4.320 -0.230 0.000 0.260 653 K C 0.335 176.610 176.600 -0.541 0.000 0.951 653 K CA -1.680 54.405 56.287 -0.336 0.000 0.826 653 K CB 2.291 34.723 32.500 -0.115 0.000 1.108 653 K HN 0.041 8.044 8.250 -0.411 0.000 0.433 654 S N 5.697 121.170 115.700 -0.378 0.000 2.399 654 S HA -0.142 4.073 4.470 -0.425 0.000 0.231 654 S C 0.625 175.113 174.600 -0.188 0.000 1.022 654 S CA 2.789 60.815 58.200 -0.289 0.000 0.983 654 S CB -0.033 63.092 63.200 -0.125 0.000 0.803 654 S HN 0.919 9.079 8.310 -0.250 0.000 0.480 655 T N 4.648 119.121 114.554 -0.136 0.000 2.775 655 T HA -0.143 4.165 4.350 -0.070 0.000 0.281 655 T C -0.840 173.799 174.700 -0.103 0.000 0.908 655 T CA 1.346 63.394 62.100 -0.087 0.000 1.123 655 T CB -0.042 68.798 68.868 -0.047 0.000 0.879 655 T HN -0.543 7.614 8.240 -0.126 0.008 0.547 656 V N 7.786 127.645 119.914 -0.093 0.000 2.572 656 V HA -0.203 3.849 4.120 -0.114 0.000 0.291 656 V C -0.303 175.762 176.094 -0.047 0.000 1.039 656 V CA 0.905 63.157 62.300 -0.081 0.000 1.055 656 V CB 0.358 32.146 31.823 -0.058 0.000 0.969 656 V HN 0.041 8.184 8.190 -0.078 0.000 0.482 657 D N 0.000 120.376 120.400 -0.040 0.000 6.856 657 D HA 0.000 4.630 4.640 -0.017 0.000 0.175 657 D CA 0.000 53.987 54.000 -0.021 0.000 0.868 657 D CB 0.000 40.789 40.800 -0.017 0.000 0.688 657 D HN 0.000 8.340 8.370 -0.050 0.000 0.683