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 2klt_1_A DATA FIRST_RESID 501 DATA SEQUENCE HAGIFTFEEP VTHVSESIGI MEVKVLRTSG ARGNVIVPYK TIEGTARGGG DATA SEQUENCE EDFEDTCGEL EFQNDEIVKI ITIRIFDREE YEKECSFSLV LEEPKWIRRG DATA SEQUENCE MKGGFTITEE YDDKQPLTSK EEEERRIAEM GRPILGEHTK LEVIIEESYE DATA SEQUENCE FKSTVD 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 4.342 4.556 -0.357 0.000 0.296 501 H C 0.000 175.191 175.328 -0.228 0.000 0.993 501 H CA 0.000 55.725 56.048 -0.538 0.000 1.023 501 H CB 0.000 29.523 29.762 -0.398 0.000 1.292 502 A N 1.433 124.296 122.820 0.072 0.000 2.805 502 A HA 0.116 4.489 4.320 0.087 0.000 0.301 502 A C -0.210 177.454 177.584 0.134 0.000 1.557 502 A CA -0.286 51.802 52.037 0.084 0.000 1.254 502 A CB -0.676 18.338 19.000 0.024 0.000 1.114 502 A HN 0.315 8.512 8.150 0.080 0.000 0.553 503 G N 1.857 110.830 108.800 0.288 0.000 2.370 503 G HA2 0.591 4.529 3.960 -0.036 0.000 0.272 503 G HA3 0.591 4.715 3.960 0.273 0.000 0.272 503 G C -2.155 172.641 174.900 -0.173 0.000 1.208 503 G CA -0.842 44.315 45.100 0.095 0.000 0.856 503 G HN -0.223 8.285 8.290 0.402 0.023 0.500 504 I N 4.294 124.567 120.570 -0.495 0.000 2.439 504 I HA 0.379 4.602 4.170 -0.194 -0.169 0.283 504 I C -1.617 174.092 176.117 -0.680 0.000 1.023 504 I CA -0.987 60.078 61.300 -0.392 0.000 1.100 504 I CB 2.208 40.070 38.000 -0.230 0.000 1.238 504 I HN -0.032 7.808 8.210 -0.617 0.000 0.445 505 F N 7.262 127.098 119.950 -0.190 0.000 2.469 505 F HA 1.079 5.636 4.527 -0.330 -0.228 0.332 505 F C -0.312 175.339 175.800 -0.248 0.000 1.103 505 F CA -1.981 55.843 58.000 -0.293 0.000 0.979 505 F CB 3.542 42.308 39.000 -0.390 0.000 1.137 505 F HN 0.040 8.330 8.300 -0.016 0.000 0.463 506 T N 1.589 116.080 114.554 -0.105 0.000 2.843 506 T HA 0.497 4.755 4.350 -0.152 0.000 0.302 506 T C -1.627 172.975 174.700 -0.165 0.000 1.232 506 T CA -1.544 60.484 62.100 -0.121 0.000 1.009 506 T CB 2.483 71.333 68.868 -0.031 0.000 1.254 506 T HN 0.801 8.866 8.240 -0.111 0.108 0.504 507 F N 1.979 121.945 119.950 0.027 0.000 2.406 507 F HA 0.143 4.685 4.527 0.025 0.000 0.327 507 F C 1.586 177.386 175.800 0.000 0.000 1.153 507 F CA 0.629 58.636 58.000 0.013 0.000 1.218 507 F CB 0.309 39.306 39.000 -0.006 0.000 1.215 507 F HN 0.344 8.728 8.300 0.139 0.000 0.570 508 E N 0.549 120.870 120.200 0.202 0.000 2.058 508 E HA -0.331 4.062 4.350 0.071 0.000 0.194 508 E C -0.218 176.422 176.600 0.067 0.000 0.997 508 E CA 3.026 59.484 56.400 0.097 0.000 0.801 508 E CB 0.477 30.217 29.700 0.067 0.000 0.746 508 E HN -0.002 8.507 8.360 0.249 0.000 0.450 509 E N -5.135 115.099 120.200 0.056 0.000 2.308 509 E HA 0.222 4.578 4.350 0.010 0.000 0.275 509 E C -1.804 174.777 176.600 -0.031 0.000 0.890 509 E CA -2.823 53.575 56.400 -0.003 0.000 0.754 509 E CB 2.059 31.722 29.700 -0.062 0.000 1.207 509 E HN -0.530 7.879 8.360 0.081 0.000 0.426 510 P HA 0.126 4.757 4.420 -0.094 -0.267 0.233 510 P C -1.708 175.493 177.300 -0.165 0.000 1.167 510 P CA 0.704 63.757 63.100 -0.079 0.000 0.770 510 P CB 0.689 32.378 31.700 -0.019 0.000 0.837 511 V N -3.707 116.111 119.914 -0.159 0.000 2.668 511 V HA 0.543 4.701 4.120 -0.234 -0.179 0.304 511 V C -1.017 174.937 176.094 -0.233 0.000 1.071 511 V CA -1.230 60.957 62.300 -0.188 0.000 0.894 511 V CB 3.785 35.539 31.823 -0.115 0.000 1.008 511 V HN -0.673 7.377 8.190 -0.130 0.062 0.425 512 T N 6.226 120.603 114.554 -0.296 0.000 2.881 512 T HA 0.385 4.441 4.350 -0.490 0.000 0.290 512 T C -1.672 172.802 174.700 -0.378 0.000 1.000 512 T CA -2.349 59.522 62.100 -0.381 0.000 0.978 512 T CB 1.726 70.407 68.868 -0.312 0.000 0.997 512 T HN 0.897 8.842 8.240 -0.312 0.108 0.443 513 H N 7.124 126.024 119.070 -0.283 0.000 2.511 513 H HA 0.663 5.140 4.556 -0.424 -0.176 0.328 513 H C -1.344 173.685 175.328 -0.498 0.000 1.044 513 H CA -2.374 53.423 56.048 -0.419 0.000 1.212 513 H CB 0.780 30.311 29.762 -0.385 0.000 1.428 513 H HN 0.295 7.894 8.280 -1.136 0.000 0.483 514 V N -1.199 118.439 119.914 -0.460 0.000 3.074 514 V HA 0.439 4.452 4.120 -0.178 0.000 0.314 514 V C -0.920 175.023 176.094 -0.251 0.000 1.117 514 V CA -3.044 59.086 62.300 -0.284 0.000 1.014 514 V CB 3.185 34.933 31.823 -0.125 0.000 1.057 514 V HN 0.616 8.543 8.190 -0.438 0.000 0.438 515 S N 1.244 116.977 115.700 0.054 0.000 2.593 515 S HA 0.079 4.827 4.470 0.464 0.000 0.269 515 S C 1.433 176.114 174.600 0.136 0.000 1.334 515 S CA 0.597 58.936 58.200 0.231 0.000 1.015 515 S CB 0.962 64.293 63.200 0.218 0.000 0.912 515 S HN 0.312 8.672 8.310 0.084 0.000 0.541 516 E N 2.260 122.556 120.200 0.161 0.000 2.158 516 E HA -0.181 4.253 4.350 0.140 0.000 0.191 516 E C 0.726 177.389 176.600 0.105 0.000 0.982 516 E CA 2.717 59.198 56.400 0.135 0.000 0.823 516 E CB -0.125 29.657 29.700 0.136 0.000 0.766 516 E HN 0.640 9.122 8.360 0.204 0.000 0.468 517 S N -3.822 111.934 115.700 0.093 0.000 2.660 517 S HA -0.080 4.426 4.470 0.059 0.000 0.227 517 S C -0.263 174.366 174.600 0.048 0.000 0.948 517 S CA 0.255 58.494 58.200 0.064 0.000 0.948 517 S CB -0.432 62.802 63.200 0.058 0.000 0.779 517 S HN -0.048 8.299 8.310 0.111 0.029 0.487 518 I N 0.102 120.702 120.570 0.051 0.000 2.500 518 I HA -0.206 3.984 4.170 0.032 0.000 0.252 518 I C 0.461 176.581 176.117 0.006 0.000 1.142 518 I CA 1.350 62.669 61.300 0.032 0.000 1.451 518 I CB 0.177 38.199 38.000 0.036 0.000 1.093 518 I HN -0.803 7.346 8.210 0.066 0.101 0.430 519 G N -0.266 108.528 108.800 -0.010 0.000 4.526 519 G HA2 -0.412 3.618 3.960 -0.089 0.000 0.217 519 G HA3 -0.412 3.521 3.960 -0.045 0.000 0.217 519 G C -1.391 173.465 174.900 -0.072 0.000 1.428 519 G CA 1.112 46.178 45.100 -0.056 0.000 0.928 519 G HN -0.444 7.850 8.290 0.007 0.000 0.639 520 I N 1.512 122.059 120.570 -0.039 0.000 2.533 520 I HA 0.766 5.149 4.170 -0.040 -0.237 0.290 520 I C -0.344 175.767 176.117 -0.009 0.000 1.056 520 I CA -2.323 58.958 61.300 -0.031 0.000 1.057 520 I CB 2.412 40.392 38.000 -0.033 0.000 1.240 520 I HN -0.358 7.777 8.210 -0.024 0.060 0.423 521 M N 4.798 124.400 119.600 0.003 0.000 2.537 521 M HA 0.456 4.933 4.480 -0.004 0.000 0.324 521 M C -2.075 174.222 176.300 -0.005 0.000 1.187 521 M CA -1.569 53.731 55.300 0.001 0.000 0.993 521 M CB 2.569 35.171 32.600 0.003 0.000 1.666 521 M HN 0.291 8.588 8.290 0.012 0.000 0.461 522 E N 1.682 121.876 120.200 -0.010 0.000 2.218 522 E HA 0.664 5.198 4.350 -0.010 -0.190 0.263 522 E C -1.405 175.194 176.600 -0.002 0.000 0.879 522 E CA -1.014 55.381 56.400 -0.007 0.000 0.762 522 E CB 2.529 32.227 29.700 -0.004 0.000 1.166 522 E HN 0.015 8.367 8.360 -0.014 0.000 0.415 523 V N 5.718 125.639 119.914 0.012 0.000 2.540 523 V HA 0.314 4.600 4.120 0.041 -0.142 0.302 523 V C -1.972 174.169 176.094 0.078 0.000 1.035 523 V CA -2.433 59.900 62.300 0.054 0.000 0.873 523 V CB 4.062 35.944 31.823 0.099 0.000 0.992 523 V HN 0.314 8.505 8.190 0.001 0.000 0.428 524 K N 8.243 128.697 120.400 0.091 0.000 2.172 524 K HA 0.636 5.257 4.320 0.092 -0.246 0.276 524 K C -0.956 175.724 176.600 0.133 0.000 1.013 524 K CA -1.169 55.180 56.287 0.104 0.000 0.913 524 K CB 1.641 34.194 32.500 0.088 0.000 1.055 524 K HN 0.654 9.405 8.250 0.083 -0.450 0.461 525 V N 3.098 123.119 119.914 0.179 0.000 2.383 525 V HA 0.109 4.325 4.120 -0.034 -0.117 0.275 525 V C -0.788 175.397 176.094 0.152 0.000 1.036 525 V CA -0.059 62.307 62.300 0.112 0.000 0.889 525 V CB 0.107 32.003 31.823 0.121 0.000 0.985 525 V HN -0.089 8.244 8.190 0.239 0.000 0.459 526 L N 6.527 127.761 121.223 0.018 0.000 2.399 526 L HA 0.250 4.622 4.340 0.054 0.000 0.265 526 L C -0.873 175.916 176.870 -0.136 0.000 1.089 526 L CA -1.058 53.776 54.840 -0.010 0.000 0.802 526 L CB 1.569 43.622 42.059 -0.010 0.000 1.180 526 L HN 0.970 9.078 8.230 -0.031 0.104 0.454 527 R N -0.004 120.383 120.500 -0.189 0.000 2.358 527 R HA 0.741 4.963 4.340 -0.584 -0.233 0.309 527 R C 0.506 176.640 176.300 -0.277 0.000 1.026 527 R CA -2.106 53.749 56.100 -0.407 0.000 0.909 527 R CB 0.001 29.997 30.300 -0.506 0.000 1.153 527 R HN 0.137 8.348 8.270 -0.098 0.000 0.515 528 T N 6.627 121.018 114.554 -0.272 0.000 2.643 528 T HA -0.267 4.008 4.350 -0.124 0.000 0.264 528 T C 0.641 175.246 174.700 -0.158 0.000 1.045 528 T CA 3.221 65.219 62.100 -0.171 0.000 1.155 528 T CB -0.101 68.679 68.868 -0.147 0.000 0.863 528 T HN 0.411 8.449 8.240 -0.337 0.000 0.420 529 S N 0.580 116.163 115.700 -0.194 0.000 2.357 529 S HA -0.090 4.318 4.470 -0.103 0.000 0.221 529 S C 0.431 174.948 174.600 -0.138 0.000 1.031 529 S CA 0.611 58.727 58.200 -0.141 0.000 0.982 529 S CB 0.687 63.814 63.200 -0.121 0.000 0.853 529 S HN 0.083 8.240 8.310 -0.255 0.000 0.458 530 G N 0.264 108.940 108.800 -0.206 0.000 2.302 530 G HA2 -0.175 3.885 3.960 -0.147 0.000 0.264 530 G HA3 -0.175 3.728 3.960 -0.093 0.000 0.264 530 G C -3.024 171.777 174.900 -0.164 0.000 1.335 530 G CA -0.283 44.725 45.100 -0.153 0.000 0.982 530 G HN -0.698 7.399 8.290 -0.321 0.000 0.473 531 A N -1.345 121.451 122.820 -0.040 0.000 2.520 531 A HA 0.317 4.618 4.320 -0.033 0.000 0.298 531 A C -2.157 175.493 177.584 0.111 0.000 1.051 531 A CA -0.058 51.987 52.037 0.013 0.000 0.690 531 A CB 2.982 22.021 19.000 0.066 0.000 1.281 531 A HN 0.176 8.315 8.150 -0.018 0.000 0.402 532 R N 3.013 123.684 120.500 0.286 0.000 3.107 532 R HA 0.159 4.616 4.340 0.195 0.000 0.224 532 R C -0.917 175.749 176.300 0.610 0.000 1.734 532 R CA -0.244 56.058 56.100 0.336 0.000 1.303 532 R CB 0.557 30.932 30.300 0.125 0.000 1.570 532 R HN 0.326 8.786 8.270 0.317 0.000 0.606 533 G N 3.347 112.366 108.800 0.365 0.000 2.530 533 G HA2 -0.081 4.212 3.960 0.398 0.000 0.081 533 G HA3 -0.081 4.379 3.960 0.834 0.000 0.081 533 G C -2.958 172.026 174.900 0.140 0.000 1.062 533 G CA 0.840 46.193 45.100 0.421 0.000 1.108 533 G HN 0.221 8.629 8.290 0.196 0.000 0.466 534 N N 2.625 121.348 118.700 0.038 0.000 2.577 534 N HA 0.211 4.923 4.740 -0.048 0.000 0.275 534 N C -2.408 172.975 175.510 -0.211 0.000 1.091 534 N CA -0.013 53.010 53.050 -0.046 0.000 0.843 534 N CB 2.401 40.914 38.487 0.043 0.000 1.295 534 N HN -0.198 8.251 8.380 0.115 0.000 0.530 535 V N 7.739 127.475 119.914 -0.297 0.000 2.357 535 V HA 0.706 4.836 4.120 -0.343 -0.216 0.284 535 V C -1.346 174.629 176.094 -0.197 0.000 1.018 535 V CA -1.326 60.755 62.300 -0.365 0.000 0.841 535 V CB 1.807 33.291 31.823 -0.564 0.000 0.991 535 V HN 1.021 8.972 8.190 -0.198 0.120 0.437 536 I N 8.348 128.830 120.570 -0.148 0.000 2.312 536 I HA 0.519 4.843 4.170 -0.099 -0.213 0.291 536 I C -0.904 175.121 176.117 -0.152 0.000 1.031 536 I CA -2.407 58.826 61.300 -0.112 0.000 1.293 536 I CB -0.105 37.856 38.000 -0.066 0.000 1.403 536 I HN 0.956 9.094 8.210 -0.120 0.000 0.484 537 V N 9.351 129.164 119.914 -0.167 0.000 2.293 537 V HA 0.488 4.465 4.120 -0.240 0.000 0.275 537 V C -2.217 173.835 176.094 -0.069 0.000 1.021 537 V CA -3.852 58.319 62.300 -0.215 0.000 0.815 537 V CB 0.666 32.237 31.823 -0.420 0.000 1.025 537 V HN 1.177 9.192 8.190 -0.101 0.114 0.448 538 P HA 0.628 5.144 4.420 -0.176 -0.202 0.276 538 P C -1.211 176.101 177.300 0.021 0.000 1.244 538 P CA -1.246 61.802 63.100 -0.087 0.000 0.801 538 P CB 0.663 32.315 31.700 -0.079 0.000 1.006 539 Y N -4.828 115.497 120.300 0.042 0.000 2.615 539 Y HA 0.842 5.563 4.550 0.100 -0.111 0.341 539 Y C -2.494 173.471 175.900 0.108 0.000 1.089 539 Y CA -2.534 55.623 58.100 0.095 0.000 1.049 539 Y CB 4.062 42.604 38.460 0.135 0.000 1.296 539 Y HN 0.812 8.790 8.280 -0.504 0.000 0.470 540 K N -2.081 118.543 120.400 0.373 0.000 2.543 540 K HA 0.570 5.182 4.320 0.268 -0.131 0.255 540 K C -0.863 175.921 176.600 0.306 0.000 0.934 540 K CA -1.202 55.248 56.287 0.273 0.000 0.810 540 K CB 3.970 36.557 32.500 0.144 0.000 1.315 540 K HN 0.755 9.256 8.250 0.417 0.000 0.433 541 T N 1.339 116.075 114.554 0.303 0.000 2.794 541 T HA 0.281 4.940 4.350 0.303 -0.127 0.296 541 T C 0.118 174.977 174.700 0.265 0.000 0.949 541 T CA -0.526 61.757 62.100 0.305 0.000 1.101 541 T CB 0.570 69.646 68.868 0.347 0.000 0.905 541 T HN -0.065 8.349 8.240 0.290 0.000 0.516 542 I N 6.276 126.990 120.570 0.241 0.000 2.315 542 I HA 0.061 4.338 4.170 0.179 0.000 0.291 542 I C -0.710 175.554 176.117 0.245 0.000 1.006 542 I CA -1.816 59.603 61.300 0.198 0.000 1.265 542 I CB 0.101 38.182 38.000 0.135 0.000 1.387 542 I HN 1.163 9.396 8.210 0.240 0.121 0.475 543 E N 7.495 127.851 120.200 0.261 0.000 2.029 543 E HA -0.054 4.572 4.350 0.461 0.000 0.276 543 E C -0.675 176.044 176.600 0.200 0.000 1.163 543 E CA 0.345 56.934 56.400 0.315 0.000 0.909 543 E CB -0.396 29.459 29.700 0.258 0.000 1.046 543 E HN 0.527 9.013 8.360 0.211 0.000 0.406 544 G N 4.694 113.604 108.800 0.183 0.000 2.558 544 G HA2 0.227 4.243 3.960 0.093 0.000 0.218 544 G HA3 0.227 4.304 3.960 0.082 -0.068 0.218 544 G C 0.149 175.117 174.900 0.114 0.000 1.567 544 G CA 1.126 46.294 45.100 0.113 0.000 0.950 544 G HN 0.046 8.468 8.290 0.219 0.000 0.517 545 T N -2.439 112.181 114.554 0.110 0.000 3.022 545 T HA 0.127 4.534 4.350 0.094 0.000 0.250 545 T C 0.137 174.929 174.700 0.153 0.000 1.060 545 T CA -0.901 61.263 62.100 0.107 0.000 1.013 545 T CB 1.383 70.296 68.868 0.075 0.000 0.982 545 T HN -0.492 7.805 8.240 0.095 0.000 0.508 546 A N 2.963 125.918 122.820 0.225 0.000 2.302 546 A HA 0.014 4.572 4.320 0.258 -0.084 0.285 546 A C -1.577 176.249 177.584 0.404 0.000 1.105 546 A CA -0.412 51.827 52.037 0.337 0.000 0.816 546 A CB 1.610 20.874 19.000 0.440 0.000 1.067 546 A HN -0.525 7.712 8.150 0.216 0.042 0.489 547 R N 0.980 121.650 120.500 0.282 0.000 2.393 547 R HA 0.237 4.643 4.340 0.110 0.000 0.310 547 R C 0.238 176.379 176.300 -0.265 0.000 0.968 547 R CA -1.999 54.146 56.100 0.075 0.000 0.867 547 R CB 2.076 32.381 30.300 0.008 0.000 1.124 547 R HN 0.441 9.276 8.270 0.254 -0.412 0.450 548 G N 3.697 112.198 108.800 -0.499 0.000 2.546 548 G HA2 0.322 3.379 3.960 -1.802 0.000 0.239 548 G HA3 0.322 3.772 3.960 -0.850 0.000 0.239 548 G C -0.110 174.490 174.900 -0.499 0.000 1.476 548 G CA -1.107 43.411 45.100 -0.971 0.000 1.064 548 G HN 0.506 9.037 8.290 -0.221 -0.374 0.561 549 G N -1.941 106.627 108.800 -0.386 0.000 2.155 549 G HA2 -0.401 3.451 3.960 -0.179 0.000 0.257 549 G HA3 -0.401 3.435 3.960 -0.206 0.000 0.257 549 G C 0.158 174.893 174.900 -0.275 0.000 0.983 549 G CA 0.516 45.470 45.100 -0.244 0.000 0.676 549 G HN 0.433 8.925 8.290 -0.401 -0.443 0.528 550 G N -2.738 105.845 108.800 -0.362 0.000 2.141 550 G HA2 -0.363 3.273 3.960 -0.540 0.000 0.231 550 G HA3 -0.363 3.277 3.960 -0.534 0.000 0.231 550 G C -0.008 174.361 174.900 -0.885 0.000 0.984 550 G CA -0.043 44.679 45.100 -0.629 0.000 0.660 550 G HN -0.435 7.557 8.290 -0.399 0.059 0.525 551 E N 1.153 121.051 120.200 -0.503 0.000 2.012 551 E HA -0.086 4.049 4.350 -0.358 0.000 0.192 551 E C 0.858 177.321 176.600 -0.229 0.000 0.977 551 E CA 1.295 57.493 56.400 -0.337 0.000 0.832 551 E CB 0.523 30.113 29.700 -0.185 0.000 0.790 551 E HN -0.489 7.454 8.360 -0.436 0.156 0.466 552 D N -3.320 117.055 120.400 -0.042 0.000 2.259 552 D HA 0.033 4.764 4.640 0.151 0.000 0.216 552 D C -0.676 175.864 176.300 0.399 0.000 0.961 552 D CA 2.280 56.393 54.000 0.189 0.000 0.878 552 D CB 2.252 43.227 40.800 0.292 0.000 1.009 552 D HN -0.266 8.054 8.370 -0.084 0.000 0.490 553 F N -4.558 115.475 119.950 0.140 0.000 2.629 553 F HA 0.729 5.562 4.527 0.358 -0.092 0.316 553 F C -2.774 173.152 175.800 0.210 0.000 1.081 553 F CA -2.964 55.126 58.000 0.150 0.000 0.954 553 F CB 3.103 41.913 39.000 -0.316 0.000 1.337 553 F HN -0.710 7.575 8.300 -0.025 0.000 0.474 554 E N 1.369 121.713 120.200 0.240 0.000 2.115 554 E HA 0.142 4.523 4.350 0.051 0.000 0.282 554 E C -0.896 175.686 176.600 -0.030 0.000 0.987 554 E CA -1.999 54.473 56.400 0.120 0.000 0.797 554 E CB 1.978 31.782 29.700 0.174 0.000 1.086 554 E HN 0.264 8.782 8.360 0.262 0.000 0.397 555 D N 4.375 124.634 120.400 -0.236 0.000 2.414 555 D HA -0.106 4.660 4.640 0.211 0.000 0.242 555 D C -0.710 175.643 176.300 0.089 0.000 1.129 555 D CA -0.198 53.787 54.000 -0.025 0.000 0.885 555 D CB 0.483 41.220 40.800 -0.105 0.000 1.198 555 D HN 0.128 8.282 8.370 -0.360 0.000 0.437 556 T N 1.881 116.552 114.554 0.195 0.000 2.971 556 T HA 0.309 4.751 4.350 0.153 0.000 0.304 556 T C -1.928 172.968 174.700 0.326 0.000 1.038 556 T CA -0.661 61.586 62.100 0.244 0.000 1.007 556 T CB 1.927 70.969 68.868 0.291 0.000 1.055 556 T HN 0.238 8.630 8.240 0.253 0.000 0.451 557 C N 4.766 124.138 119.300 0.120 0.000 2.516 557 C HA 0.785 5.280 4.460 -0.188 -0.148 0.338 557 C C -1.578 173.195 174.990 -0.361 0.000 1.132 557 C CA -3.038 55.904 59.018 -0.126 0.000 1.310 557 C CB 2.905 30.622 27.740 -0.038 0.000 1.898 557 C HN 0.390 8.666 8.230 0.077 0.000 0.452 558 G N 2.500 110.757 108.800 -0.906 0.000 2.606 558 G HA2 0.139 3.899 3.960 -0.334 0.000 0.300 558 G HA3 0.139 3.828 3.960 -0.452 0.000 0.300 558 G C -3.388 171.102 174.900 -0.684 0.000 1.360 558 G CA 0.133 44.862 45.100 -0.619 0.000 0.783 558 G HN -0.245 7.081 8.290 -1.606 0.000 0.484 559 E N -0.076 119.942 120.200 -0.303 0.000 2.224 559 E HA 0.414 4.798 4.350 -0.189 -0.148 0.265 559 E C -1.328 175.241 176.600 -0.051 0.000 0.878 559 E CA -1.971 54.329 56.400 -0.166 0.000 0.759 559 E CB 2.247 31.874 29.700 -0.121 0.000 1.164 559 E HN 0.031 8.270 8.360 -0.203 0.000 0.414 560 L N 3.449 124.684 121.223 0.019 0.000 2.350 560 L HA 0.265 4.596 4.340 -0.014 0.000 0.275 560 L C -0.605 176.219 176.870 -0.077 0.000 1.099 560 L CA -0.820 54.019 54.840 -0.002 0.000 0.808 560 L CB 1.869 43.975 42.059 0.077 0.000 1.149 560 L HN 0.813 8.948 8.230 0.040 0.119 0.442 561 E N 2.963 123.065 120.200 -0.164 0.000 2.063 561 E HA 0.223 4.652 4.350 -0.095 -0.136 0.265 561 E C -0.968 175.486 176.600 -0.245 0.000 0.919 561 E CA -1.005 55.306 56.400 -0.150 0.000 0.756 561 E CB 0.807 30.439 29.700 -0.114 0.000 1.120 561 E HN 0.341 8.585 8.360 -0.194 0.000 0.414 562 F N 7.741 127.591 119.950 -0.168 0.000 2.313 562 F HA 0.225 4.711 4.527 -0.068 0.000 0.369 562 F C -0.458 175.268 175.800 -0.124 0.000 1.109 562 F CA 0.029 57.956 58.000 -0.122 0.000 1.132 562 F CB -0.243 38.691 39.000 -0.109 0.000 1.291 562 F HN 1.037 9.369 8.300 0.054 0.000 0.496 563 Q N 4.563 124.391 119.800 0.047 0.000 1.940 563 Q HA -0.149 4.279 4.340 -0.005 -0.092 0.200 563 Q C -0.341 175.699 176.000 0.067 0.000 0.977 563 Q CA 2.788 58.608 55.803 0.029 0.000 0.841 563 Q CB 0.890 29.639 28.738 0.018 0.000 0.901 563 Q HN -0.065 8.204 8.270 -0.002 0.000 0.446 564 N N -3.568 115.180 118.700 0.081 0.000 2.443 564 N HA -0.004 4.794 4.740 0.097 0.000 0.293 564 N C 0.218 175.795 175.510 0.112 0.000 1.159 564 N CA -1.105 51.998 53.050 0.090 0.000 0.904 564 N CB 1.666 40.196 38.487 0.070 0.000 1.214 564 N HN -0.565 7.852 8.380 0.062 0.000 0.513 565 D N 1.808 122.260 120.400 0.087 0.000 2.265 565 D HA -0.370 4.336 4.640 0.109 0.000 0.208 565 D C 1.096 177.446 176.300 0.084 0.000 0.977 565 D CA 3.188 57.235 54.000 0.080 0.000 0.871 565 D CB 0.435 41.249 40.800 0.025 0.000 0.925 565 D HN -0.033 8.378 8.370 0.068 0.000 0.485 566 E N -0.725 119.514 120.200 0.065 0.000 2.085 566 E HA -0.243 4.130 4.350 0.039 0.000 0.194 566 E C 0.469 177.101 176.600 0.054 0.000 0.994 566 E CA 2.037 58.467 56.400 0.048 0.000 0.801 566 E CB -0.066 29.656 29.700 0.036 0.000 0.743 566 E HN 0.270 8.615 8.360 0.061 0.051 0.453 567 I N -5.838 114.769 120.570 0.063 0.000 2.664 567 I HA 0.127 4.307 4.170 0.016 0.000 0.308 567 I C -1.605 174.556 176.117 0.074 0.000 0.984 567 I CA -0.386 60.931 61.300 0.029 0.000 1.213 567 I CB 1.385 39.365 38.000 -0.032 0.000 1.379 567 I HN -0.634 7.602 8.210 0.080 0.022 0.501 568 V N 0.211 120.128 119.914 0.005 0.000 2.962 568 V HA 0.086 4.388 4.120 0.303 0.000 0.313 568 V C -1.531 174.445 176.094 -0.196 0.000 1.099 568 V CA -2.427 59.907 62.300 0.057 0.000 0.971 568 V CB 2.780 34.673 31.823 0.116 0.000 1.028 568 V HN -0.034 8.136 8.190 -0.034 0.000 0.430 569 K N 4.270 124.495 120.400 -0.291 0.000 2.267 569 K HA 0.326 4.471 4.320 -0.291 0.000 0.246 569 K C -1.728 174.832 176.600 -0.067 0.000 0.954 569 K CA -2.280 53.809 56.287 -0.330 0.000 0.824 569 K CB 2.957 35.048 32.500 -0.683 0.000 1.167 569 K HN 0.183 8.433 8.250 0.000 0.000 0.431 570 I N 0.192 120.720 120.570 -0.069 0.000 2.545 570 I HA 0.776 5.222 4.170 0.005 -0.274 0.292 570 I C -0.170 175.918 176.117 -0.047 0.000 1.040 570 I CA -1.865 59.419 61.300 -0.027 0.000 1.068 570 I CB 3.338 41.325 38.000 -0.021 0.000 1.251 570 I HN 0.221 8.367 8.210 -0.107 0.000 0.424 571 I N 7.148 127.675 120.570 -0.071 0.000 2.331 571 I HA 0.142 4.211 4.170 -0.170 0.000 0.292 571 I C -1.020 175.049 176.117 -0.080 0.000 0.998 571 I CA -0.617 60.583 61.300 -0.166 0.000 1.267 571 I CB 1.308 39.099 38.000 -0.347 0.000 1.386 571 I HN 0.844 9.034 8.210 -0.033 0.000 0.476 572 T N 5.749 120.277 114.554 -0.045 0.000 2.788 572 T HA 0.695 5.318 4.350 -0.013 -0.280 0.296 572 T C -0.630 174.076 174.700 0.010 0.000 1.009 572 T CA -1.966 60.127 62.100 -0.012 0.000 0.949 572 T CB 0.397 69.262 68.868 -0.006 0.000 0.946 572 T HN 0.227 8.447 8.240 -0.033 0.000 0.453 573 I N 6.129 126.715 120.570 0.026 0.000 2.377 573 I HA 0.135 4.346 4.170 0.068 0.000 0.293 573 I C -1.033 175.096 176.117 0.021 0.000 0.987 573 I CA -1.111 60.228 61.300 0.064 0.000 1.185 573 I CB 2.519 40.611 38.000 0.155 0.000 1.341 573 I HN -0.240 7.983 8.210 0.022 0.000 0.455 574 R N 7.491 127.970 120.500 -0.034 0.000 2.248 574 R HA 0.257 4.672 4.340 -0.182 -0.184 0.328 574 R C -1.037 175.149 176.300 -0.188 0.000 1.067 574 R CA -1.194 54.788 56.100 -0.197 0.000 0.924 574 R CB -0.200 29.877 30.300 -0.372 0.000 1.013 574 R HN 0.497 8.765 8.270 -0.003 0.000 0.454 575 I N 6.517 127.004 120.570 -0.138 0.000 2.321 575 I HA 0.121 4.388 4.170 0.163 0.000 0.291 575 I C -1.445 174.615 176.117 -0.094 0.000 0.998 575 I CA -2.117 59.191 61.300 0.014 0.000 1.227 575 I CB -0.418 37.639 38.000 0.095 0.000 1.368 575 I HN 0.812 8.819 8.210 -0.136 0.121 0.466 576 F N 6.235 126.232 119.950 0.079 0.000 2.375 576 F HA -0.028 4.521 4.527 0.036 0.000 0.333 576 F C 0.450 176.279 175.800 0.048 0.000 1.104 576 F CA -0.184 57.843 58.000 0.046 0.000 1.149 576 F CB 1.072 40.086 39.000 0.023 0.000 1.190 576 F HN -0.153 8.412 8.300 0.442 0.000 0.533 577 D N 2.316 122.839 120.400 0.204 0.000 2.545 577 D HA -0.138 4.687 4.640 0.112 -0.119 0.227 577 D C -0.705 175.667 176.300 0.119 0.000 1.150 577 D CA 0.332 54.408 54.000 0.127 0.000 1.046 577 D CB -0.787 40.063 40.800 0.083 0.000 1.098 577 D HN 0.343 8.836 8.370 0.204 0.000 0.502 578 R N 3.838 124.412 120.500 0.124 0.000 2.265 578 R HA 0.179 4.545 4.340 0.044 0.000 0.328 578 R C -0.735 175.585 176.300 0.033 0.000 0.969 578 R CA -0.665 55.478 56.100 0.071 0.000 0.832 578 R CB 1.263 31.615 30.300 0.087 0.000 1.139 578 R HN -0.323 7.995 8.270 0.150 0.042 0.457 579 E N 6.561 126.751 120.200 -0.016 0.000 2.561 579 E HA 0.161 4.498 4.350 -0.023 0.000 0.225 579 E C -1.031 175.471 176.600 -0.163 0.000 1.035 579 E CA -0.549 55.819 56.400 -0.053 0.000 0.904 579 E CB -0.207 29.469 29.700 -0.040 0.000 1.291 579 E HN 0.485 8.831 8.360 -0.023 0.000 0.444 580 E N 3.670 123.762 120.200 -0.180 0.000 2.156 580 E HA -0.038 4.017 4.350 -0.492 0.000 0.225 580 E C -1.031 175.161 176.600 -0.681 0.000 0.906 580 E CA 0.777 56.951 56.400 -0.377 0.000 0.988 580 E CB 0.887 30.512 29.700 -0.125 0.000 1.151 580 E HN 0.397 8.709 8.360 -0.081 0.000 0.504 581 Y N -3.448 116.875 120.300 0.039 0.000 2.592 581 Y HA 0.105 4.673 4.550 0.032 0.000 0.334 581 Y C -1.791 174.134 175.900 0.042 0.000 1.136 581 Y CA -1.626 56.495 58.100 0.034 0.000 1.042 581 Y CB 3.323 41.799 38.460 0.026 0.000 1.325 581 Y HN -0.380 7.912 8.280 0.021 0.000 0.457 582 E N 1.817 122.136 120.200 0.199 0.000 2.415 582 E HA -0.140 4.277 4.350 0.113 0.000 0.260 582 E C -0.939 175.732 176.600 0.118 0.000 1.016 582 E CA 0.941 57.418 56.400 0.128 0.000 0.924 582 E CB -0.081 29.678 29.700 0.099 0.000 0.961 582 E HN 0.389 8.883 8.360 0.225 0.000 0.459 583 K N 5.125 125.589 120.400 0.107 0.000 2.349 583 K HA 0.199 4.568 4.320 0.082 0.000 0.243 583 K C -1.424 175.223 176.600 0.080 0.000 1.058 583 K CA -1.211 55.131 56.287 0.093 0.000 0.871 583 K CB 2.639 35.202 32.500 0.105 0.000 1.337 583 K HN 0.160 8.650 8.250 0.108 -0.175 0.469 584 E N 0.898 121.139 120.200 0.068 0.000 2.542 584 E HA 0.241 4.624 4.350 0.056 0.000 0.224 584 E C -0.373 176.261 176.600 0.056 0.000 1.110 584 E CA -1.351 55.081 56.400 0.054 0.000 1.350 584 E CB -1.033 28.690 29.700 0.038 0.000 1.302 584 E HN 0.289 8.689 8.360 0.066 0.000 0.435 585 C N 0.649 119.997 119.300 0.080 0.000 2.651 585 C HA 0.108 4.541 4.460 0.104 0.089 0.410 585 C C -0.803 174.229 174.990 0.071 0.000 1.372 585 C CA -0.498 58.582 59.018 0.103 0.000 1.707 585 C CB -0.644 27.185 27.740 0.149 0.000 2.501 585 C HN 0.300 8.494 8.230 0.089 0.090 0.598 586 S N 4.722 120.452 115.700 0.049 0.000 2.564 586 S HA 0.885 5.395 4.470 -0.113 -0.107 0.274 586 S C -1.416 173.171 174.600 -0.022 0.000 1.124 586 S CA -1.060 57.105 58.200 -0.059 0.000 0.869 586 S CB 4.177 67.312 63.200 -0.107 0.000 1.105 586 S HN 0.636 8.988 8.310 0.071 0.000 0.472 587 F N -0.779 119.008 119.950 -0.273 0.000 2.588 587 F HA 0.586 5.042 4.527 -0.186 -0.041 0.314 587 F C -2.443 173.193 175.800 -0.272 0.000 1.069 587 F CA -2.141 55.656 58.000 -0.338 0.000 0.931 587 F CB 3.430 41.917 39.000 -0.855 0.000 1.260 587 F HN 0.960 8.852 8.300 -0.680 0.000 0.465 588 S N -0.714 114.964 115.700 -0.036 0.000 2.578 588 S HA 0.881 5.373 4.470 -0.296 -0.199 0.301 588 S C -1.718 172.894 174.600 0.019 0.000 1.091 588 S CA -1.610 56.520 58.200 -0.116 0.000 1.032 588 S CB 2.357 65.519 63.200 -0.063 0.000 1.064 588 S HN 0.555 8.928 8.310 0.105 0.000 0.508 589 L N 3.691 124.857 121.223 -0.094 0.000 2.385 589 L HA 0.734 5.334 4.340 0.171 -0.157 0.273 589 L C -2.321 174.582 176.870 0.054 0.000 0.990 589 L CA -1.012 53.844 54.840 0.027 0.000 0.821 589 L CB 3.786 45.831 42.059 -0.025 0.000 1.279 589 L HN 0.725 8.677 8.230 -0.267 0.117 0.412 590 V N -0.454 119.628 119.914 0.279 0.000 3.001 590 V HA 0.522 4.973 4.120 0.550 0.000 0.314 590 V C -2.217 174.134 176.094 0.429 0.000 1.099 590 V CA -3.169 59.364 62.300 0.388 0.000 0.989 590 V CB 3.534 35.495 31.823 0.231 0.000 1.040 590 V HN 0.600 8.960 8.190 0.283 0.000 0.434 591 L N 0.669 122.094 121.223 0.336 0.000 2.343 591 L HA 0.365 4.937 4.340 0.220 -0.101 0.275 591 L C 0.048 176.993 176.870 0.126 0.000 1.056 591 L CA -0.676 54.263 54.840 0.166 0.000 0.804 591 L CB 1.188 43.227 42.059 -0.034 0.000 1.203 591 L HN 0.517 8.961 8.230 0.356 0.000 0.440 592 E N 2.415 122.669 120.200 0.090 0.000 2.239 592 E HA 0.160 4.556 4.350 0.077 0.000 0.261 592 E C -1.069 175.555 176.600 0.040 0.000 1.016 592 E CA -2.481 53.957 56.400 0.064 0.000 0.882 592 E CB 1.437 31.164 29.700 0.046 0.000 1.190 592 E HN 0.627 8.929 8.360 0.086 0.110 0.415 593 E N 1.077 121.306 120.200 0.048 0.000 2.491 593 E HA -0.055 4.336 4.350 0.067 0.000 0.250 593 E C -1.104 175.520 176.600 0.039 0.000 1.061 593 E CA -1.342 55.092 56.400 0.056 0.000 0.942 593 E CB -0.710 29.028 29.700 0.063 0.000 0.957 593 E HN 0.154 8.545 8.360 0.053 0.000 0.480 594 P HA 0.192 4.728 4.420 -0.076 -0.162 0.277 594 P C -1.442 175.896 177.300 0.063 0.000 1.240 594 P CA -0.782 62.303 63.100 -0.025 0.000 0.798 594 P CB 1.164 32.793 31.700 -0.118 0.000 0.979 595 K N -0.884 119.540 120.400 0.040 0.000 2.259 595 K HA 0.412 4.841 4.320 0.181 0.000 0.252 595 K C -1.457 175.229 176.600 0.145 0.000 0.936 595 K CA -1.610 54.749 56.287 0.120 0.000 0.810 595 K CB 2.530 35.089 32.500 0.098 0.000 1.143 595 K HN 0.722 8.845 8.250 -0.030 0.109 0.427 596 W N 3.617 124.965 121.300 0.080 0.000 2.314 596 W HA 0.291 5.158 4.660 0.109 -0.142 0.310 596 W C -0.628 175.939 176.519 0.080 0.000 1.075 596 W CA -0.815 56.587 57.345 0.096 0.000 1.253 596 W CB 0.538 30.061 29.460 0.105 0.000 1.238 596 W HN 0.264 8.672 8.180 0.381 0.000 0.440 597 I N 6.240 126.999 120.570 0.315 0.000 2.566 597 I HA 0.107 4.399 4.170 0.203 0.000 0.303 597 I C -0.271 176.040 176.117 0.324 0.000 0.983 597 I CA -2.187 59.254 61.300 0.234 0.000 1.235 597 I CB 2.023 40.087 38.000 0.107 0.000 1.386 597 I HN 0.986 9.184 8.210 0.172 0.115 0.494 598 R N 4.167 124.811 120.500 0.241 0.000 2.896 598 R HA -0.178 4.404 4.340 0.404 0.000 0.283 598 R C 0.855 177.302 176.300 0.244 0.000 1.201 598 R CA 1.202 57.469 56.100 0.279 0.000 1.178 598 R CB 0.319 30.710 30.300 0.151 0.000 1.152 598 R HN 0.321 8.694 8.270 0.173 0.000 0.590 599 R N -4.610 116.023 120.500 0.221 0.000 4.002 599 R HA -0.253 3.981 4.340 -0.177 0.000 0.443 599 R C 0.254 176.741 176.300 0.312 0.000 0.770 599 R CA 1.815 57.970 56.100 0.090 0.000 1.648 599 R CB -2.345 27.934 30.300 -0.036 0.000 2.287 599 R HN 0.656 9.082 8.270 0.261 0.000 0.454 600 G N -1.036 107.972 108.800 0.346 0.000 2.880 600 G HA2 -0.096 4.002 3.960 0.229 0.000 0.209 600 G HA3 -0.096 4.046 3.960 0.273 -0.018 0.209 600 G C -0.500 174.608 174.900 0.347 0.000 1.157 600 G CA 0.391 45.671 45.100 0.301 0.000 0.779 600 G HN -0.298 8.075 8.290 0.354 0.130 0.539 601 M N -0.432 119.409 119.600 0.402 0.000 2.634 601 M HA 0.072 4.696 4.480 0.239 0.000 0.251 601 M C -0.955 175.362 176.300 0.029 0.000 1.092 601 M CA -0.541 54.868 55.300 0.181 0.000 1.015 601 M CB 2.317 34.902 32.600 -0.025 0.000 1.427 601 M HN -0.719 7.839 8.290 0.560 0.068 0.580 602 K N -1.053 119.204 120.400 -0.237 0.000 2.513 602 K HA 0.158 4.396 4.320 -0.136 0.000 0.251 602 K C 0.098 176.447 176.600 -0.419 0.000 0.939 602 K CA -0.440 55.709 56.287 -0.231 0.000 0.793 602 K CB 1.698 34.193 32.500 -0.008 0.000 1.241 602 K HN 0.179 8.298 8.250 -0.219 0.000 0.431 603 G N 4.506 113.054 108.800 -0.420 0.000 5.353 603 G HA2 -0.392 3.516 3.960 -0.087 0.000 0.283 603 G HA3 -0.392 3.441 3.960 -0.212 0.000 0.283 603 G C -0.527 174.109 174.900 -0.441 0.000 1.457 603 G CA 0.054 44.986 45.100 -0.279 0.000 0.951 603 G HN 0.521 8.666 8.290 -0.241 0.000 0.731 604 G N 3.498 111.984 108.800 -0.523 0.000 2.325 604 G HA2 0.264 4.095 3.960 -0.214 0.000 0.298 604 G HA3 0.264 4.037 3.960 -0.310 0.000 0.298 604 G C -1.506 173.031 174.900 -0.605 0.000 1.134 604 G CA -0.504 44.352 45.100 -0.406 0.000 0.876 604 G HN -0.494 7.474 8.290 -0.476 0.037 0.452 605 F N 1.233 121.156 119.950 -0.046 0.000 2.529 605 F HA 0.169 4.676 4.527 -0.034 0.000 0.320 605 F C -0.017 175.763 175.800 -0.034 0.000 1.118 605 F CA -1.189 56.794 58.000 -0.028 0.000 0.915 605 F CB 3.062 42.066 39.000 0.006 0.000 1.161 605 F HN -0.024 8.312 8.300 0.060 0.000 0.445 606 T N 6.661 121.296 114.554 0.136 0.000 2.782 606 T HA 0.077 4.458 4.350 0.052 0.000 0.298 606 T C -0.645 174.122 174.700 0.112 0.000 0.944 606 T CA -0.107 62.041 62.100 0.080 0.000 1.001 606 T CB 0.230 69.118 68.868 0.034 0.000 0.932 606 T HN 0.319 8.641 8.240 0.137 0.000 0.524 607 I N 9.434 130.060 120.570 0.092 0.000 2.260 607 I HA -0.016 4.196 4.170 0.069 0.000 0.297 607 I C -0.324 175.828 176.117 0.060 0.000 1.143 607 I CA -2.272 59.070 61.300 0.069 0.000 1.271 607 I CB -1.995 36.035 38.000 0.050 0.000 1.461 607 I HN 0.258 8.518 8.210 0.083 0.000 0.530 608 T N 9.844 124.438 114.554 0.065 0.000 3.162 608 T HA -0.036 4.367 4.350 0.087 0.000 0.264 608 T C 0.171 174.906 174.700 0.058 0.000 0.959 608 T CA 1.065 63.210 62.100 0.075 0.000 1.118 608 T CB -0.776 68.141 68.868 0.081 0.000 0.979 608 T HN 0.104 8.386 8.240 0.070 0.000 0.679 609 E N 4.736 124.975 120.200 0.064 0.000 2.490 609 E HA 0.097 4.475 4.350 0.047 0.000 0.209 609 E C -0.205 176.445 176.600 0.083 0.000 0.971 609 E CA -0.348 56.086 56.400 0.057 0.000 0.988 609 E CB 0.103 29.824 29.700 0.036 0.000 1.029 609 E HN -0.061 8.316 8.360 0.064 0.022 0.496 610 E N 2.156 122.414 120.200 0.097 0.000 2.028 610 E HA 0.162 4.567 4.350 0.091 0.000 0.266 610 E C -1.663 175.036 176.600 0.164 0.000 0.962 610 E CA -0.468 55.992 56.400 0.100 0.000 0.784 610 E CB -0.003 29.732 29.700 0.059 0.000 1.114 610 E HN 0.089 8.504 8.360 0.091 0.000 0.414 611 Y N 5.164 125.472 120.300 0.014 0.000 2.544 611 Y HA 0.104 4.664 4.550 0.017 0.000 0.342 611 Y C -2.339 173.568 175.900 0.012 0.000 1.062 611 Y CA -0.340 57.769 58.100 0.015 0.000 1.023 611 Y CB 3.657 42.127 38.460 0.017 0.000 1.308 611 Y HN -0.146 8.249 8.280 0.192 0.000 0.457 612 D N 3.601 123.808 120.400 -0.322 0.000 2.375 612 D HA 0.285 4.928 4.640 0.005 0.000 0.247 612 D C -1.046 175.151 176.300 -0.171 0.000 1.061 612 D CA -1.235 52.673 54.000 -0.153 0.000 0.834 612 D CB 3.453 44.168 40.800 -0.142 0.000 1.247 612 D HN 0.392 8.291 8.370 -0.786 0.000 0.489 613 D N 5.114 125.547 120.400 0.054 0.000 2.265 613 D HA -0.238 4.571 4.640 0.281 0.000 0.208 613 D C 1.088 177.414 176.300 0.044 0.000 0.977 613 D CA 2.296 56.371 54.000 0.124 0.000 0.871 613 D CB 0.304 41.164 40.800 0.100 0.000 0.925 613 D HN 0.509 8.919 8.370 0.066 0.000 0.485 614 K N -2.819 117.567 120.400 -0.023 0.000 2.025 614 K HA -0.152 4.166 4.320 -0.003 0.000 0.207 614 K C 0.712 177.282 176.600 -0.051 0.000 1.049 614 K CA 1.712 57.982 56.287 -0.029 0.000 0.933 614 K CB 0.356 32.834 32.500 -0.036 0.000 0.714 614 K HN -0.262 8.239 8.250 -0.041 -0.276 0.438 615 Q N -5.316 114.402 119.800 -0.137 0.000 1.969 615 Q HA 0.173 4.460 4.340 -0.090 0.000 0.151 615 Q C -2.222 173.603 176.000 -0.291 0.000 0.644 615 Q CA 0.798 56.514 55.803 -0.146 0.000 0.899 615 Q CB 0.620 29.316 28.738 -0.070 0.000 1.097 615 Q HN -0.313 7.837 8.270 -0.201 0.000 0.292 616 P HA 0.288 4.599 4.420 -0.183 0.000 0.281 616 P C -0.512 176.562 177.300 -0.377 0.000 1.281 616 P CA -1.099 61.852 63.100 -0.249 0.000 0.811 616 P CB 1.210 32.830 31.700 -0.135 0.000 1.154 617 L N -1.508 119.600 121.223 -0.193 0.000 2.130 617 L HA 0.018 4.283 4.340 -0.125 0.000 0.200 617 L C 0.934 177.770 176.870 -0.057 0.000 1.075 617 L CA 1.923 56.708 54.840 -0.092 0.000 0.768 617 L CB -0.789 41.287 42.059 0.029 0.000 0.933 617 L HN 0.260 8.421 8.230 -0.115 0.000 0.451 618 T N 1.819 116.347 114.554 -0.045 0.000 2.987 618 T HA 0.001 4.341 4.350 -0.017 0.000 0.288 618 T C -0.725 173.948 174.700 -0.045 0.000 0.981 618 T CA 0.509 62.592 62.100 -0.030 0.000 1.031 618 T CB -0.623 68.235 68.868 -0.017 0.000 0.976 618 T HN -0.210 8.004 8.240 -0.043 0.000 0.612 619 S N 5.210 120.883 115.700 -0.045 0.000 2.679 619 S HA 0.033 4.467 4.470 -0.059 0.000 0.233 619 S C -0.159 174.426 174.600 -0.026 0.000 0.951 619 S CA 0.584 58.756 58.200 -0.046 0.000 0.973 619 S CB 0.229 63.400 63.200 -0.048 0.000 0.778 619 S HN -0.096 8.194 8.310 -0.035 0.000 0.477 620 K N 0.369 120.757 120.400 -0.020 0.000 2.359 620 K HA 0.137 4.451 4.320 -0.011 0.000 0.261 620 K C 0.358 176.951 176.600 -0.012 0.000 1.050 620 K CA -1.257 55.023 56.287 -0.013 0.000 1.053 620 K CB 0.884 33.380 32.500 -0.008 0.000 1.492 620 K HN -0.604 7.510 8.250 -0.022 0.123 0.640 621 E N 0.626 120.821 120.200 -0.009 0.000 4.126 621 E HA -0.029 4.316 4.350 -0.009 0.000 0.314 621 E C 0.592 177.188 176.600 -0.007 0.000 1.438 621 E CA 0.181 56.576 56.400 -0.008 0.000 1.682 621 E CB 0.228 29.925 29.700 -0.005 0.000 1.454 621 E HN 0.323 8.679 8.360 -0.007 0.000 0.810 622 E N 0.076 120.272 120.200 -0.006 0.000 1.972 622 E HA -0.077 4.270 4.350 -0.006 0.000 0.292 622 E C -0.699 175.898 176.600 -0.004 0.000 1.193 622 E CA 0.168 56.565 56.400 -0.005 0.000 1.228 622 E CB -1.833 27.865 29.700 -0.004 0.000 1.167 622 E HN 0.420 8.777 8.360 -0.005 0.000 0.479 623 E N 2.478 122.675 120.200 -0.005 0.000 2.346 623 E HA -0.083 4.265 4.350 -0.004 0.000 0.317 623 E C -0.568 176.030 176.600 -0.005 0.000 1.404 623 E CA -0.644 55.753 56.400 -0.004 0.000 1.534 623 E CB -1.747 27.951 29.700 -0.004 0.000 1.309 623 E HN -0.172 8.123 8.360 -0.006 0.062 0.499 624 E N -2.368 117.829 120.200 -0.005 0.000 2.476 624 E HA -0.484 3.863 4.350 -0.004 0.000 0.251 624 E C 0.298 176.895 176.600 -0.004 0.000 1.130 624 E CA 0.671 57.068 56.400 -0.005 0.000 0.736 624 E CB -1.090 28.606 29.700 -0.007 0.000 1.298 624 E HN -0.035 8.254 8.360 -0.004 0.069 0.400 625 R N -1.389 119.109 120.500 -0.003 0.000 2.127 625 R HA -0.360 3.979 4.340 -0.002 0.000 0.238 625 R C 1.529 177.830 176.300 0.001 0.000 1.134 625 R CA 2.752 58.850 56.100 -0.002 0.000 0.975 625 R CB -0.390 29.908 30.300 -0.004 0.000 0.865 625 R HN 0.322 8.570 8.270 -0.004 0.019 0.447 626 R N -0.629 119.871 120.500 0.001 0.000 2.092 626 R HA -0.198 4.146 4.340 0.006 0.000 0.231 626 R C 1.945 178.246 176.300 0.002 0.000 1.119 626 R CA 3.250 59.352 56.100 0.003 0.000 0.970 626 R CB -0.347 29.954 30.300 0.003 0.000 0.864 626 R HN 0.271 8.523 8.270 -0.001 0.017 0.440 627 I N -0.892 119.677 120.570 -0.002 0.000 2.353 627 I HA -0.420 3.747 4.170 -0.006 0.000 0.248 627 I C 1.532 177.644 176.117 -0.008 0.000 1.119 627 I CA 2.845 64.141 61.300 -0.007 0.000 1.417 627 I CB -0.198 37.796 38.000 -0.010 0.000 1.078 627 I HN -0.497 7.618 8.210 -0.003 0.093 0.421 628 A N -0.806 122.011 122.820 -0.005 0.000 1.902 628 A HA -0.300 4.013 4.320 -0.012 0.000 0.217 628 A C 2.623 180.211 177.584 0.006 0.000 1.181 628 A CA 3.067 55.102 52.037 -0.004 0.000 0.623 628 A CB -0.898 18.102 19.000 0.001 0.000 0.818 628 A HN 0.111 8.189 8.150 -0.004 0.070 0.443 629 E N -1.315 118.892 120.200 0.013 0.000 2.208 629 E HA -0.270 4.101 4.350 0.035 0.000 0.193 629 E C 2.501 179.117 176.600 0.025 0.000 0.988 629 E CA 2.429 58.844 56.400 0.025 0.000 0.828 629 E CB -0.143 29.572 29.700 0.025 0.000 0.763 629 E HN 0.046 8.237 8.360 0.009 0.174 0.478 630 M N -3.449 116.158 119.600 0.012 0.000 2.619 630 M HA -0.074 4.416 4.480 0.017 0.000 0.251 630 M C 0.727 177.028 176.300 0.001 0.000 1.106 630 M CA 1.871 57.176 55.300 0.009 0.000 1.086 630 M CB 0.262 32.863 32.600 0.000 0.000 1.465 630 M HN -0.203 7.974 8.290 0.007 0.117 0.506 631 G N -3.381 105.415 108.800 -0.007 0.000 3.337 631 G HA2 0.177 4.110 3.960 -0.045 0.000 0.246 631 G HA3 0.177 4.106 3.960 -0.051 0.000 0.246 631 G C -1.144 173.744 174.900 -0.021 0.000 1.131 631 G CA -0.630 44.449 45.100 -0.034 0.000 0.773 631 G HN -0.503 7.590 8.290 -0.002 0.197 0.544 632 R N -0.372 120.150 120.500 0.037 0.000 2.720 632 R HA 0.410 4.814 4.340 0.106 0.000 0.272 632 R C -2.195 174.209 176.300 0.175 0.000 0.991 632 R CA -3.456 52.707 56.100 0.106 0.000 1.010 632 R CB 0.695 31.061 30.300 0.108 0.000 1.141 632 R HN -0.748 7.358 8.270 0.038 0.187 0.494 633 P HA -0.055 4.752 4.420 0.361 -0.170 0.271 633 P C -1.218 176.232 177.300 0.250 0.000 1.216 633 P CA -0.048 63.285 63.100 0.389 0.000 0.776 633 P CB 0.395 32.456 31.700 0.602 0.000 0.881 634 I N -5.291 115.400 120.570 0.202 0.000 3.457 634 I HA 0.452 4.707 4.170 0.141 0.000 0.307 634 I C -1.735 174.473 176.117 0.152 0.000 1.138 634 I CA -2.726 58.659 61.300 0.142 0.000 0.974 634 I CB 3.215 41.261 38.000 0.077 0.000 1.324 634 I HN 0.638 8.851 8.210 0.184 0.107 0.485 635 L N -2.542 118.740 121.223 0.098 0.000 2.397 635 L HA 0.398 4.977 4.340 0.121 -0.166 0.266 635 L C 0.936 177.810 176.870 0.006 0.000 1.040 635 L CA -1.987 52.897 54.840 0.074 0.000 0.800 635 L CB 0.879 42.976 42.059 0.063 0.000 1.324 635 L HN 0.166 8.442 8.230 0.077 0.000 0.469 636 G N -1.722 107.068 108.800 -0.017 0.000 2.684 636 G HA2 -0.090 3.830 3.960 -0.067 0.000 0.255 636 G HA3 -0.090 3.844 3.960 -0.043 0.000 0.255 636 G C -0.306 174.554 174.900 -0.066 0.000 1.219 636 G CA -0.540 44.532 45.100 -0.048 0.000 0.901 636 G HN 0.019 8.217 8.290 -0.009 0.086 0.548 637 E N -0.972 119.142 120.200 -0.144 0.000 2.035 637 E HA -0.273 3.916 4.350 -0.269 0.000 0.204 637 E C -0.079 176.276 176.600 -0.409 0.000 1.025 637 E CA 2.077 58.276 56.400 -0.335 0.000 0.835 637 E CB 0.271 29.688 29.700 -0.472 0.000 0.764 637 E HN 0.179 8.464 8.360 -0.125 0.000 0.457 638 H N -2.377 116.717 119.070 0.040 0.000 2.887 638 H HA 0.306 4.895 4.556 0.055 0.000 0.300 638 H C -1.060 174.317 175.328 0.081 0.000 1.038 638 H CA -0.805 55.274 56.048 0.052 0.000 1.352 638 H CB -0.792 28.991 29.762 0.035 0.000 1.473 638 H HN -0.091 8.101 8.280 -0.147 0.000 0.503 639 T N 4.598 119.276 114.554 0.205 0.000 2.864 639 T HA 0.171 4.682 4.350 0.268 0.000 0.299 639 T C -1.826 173.086 174.700 0.354 0.000 1.011 639 T CA -0.312 61.951 62.100 0.272 0.000 0.975 639 T CB 0.604 69.593 68.868 0.202 0.000 0.962 639 T HN 0.168 8.521 8.240 0.188 0.000 0.448 640 K N 7.402 127.958 120.400 0.260 0.000 2.532 640 K HA 0.395 4.910 4.320 0.126 -0.119 0.265 640 K C -3.121 173.268 176.600 -0.352 0.000 0.948 640 K CA -0.989 55.316 56.287 0.029 0.000 0.842 640 K CB 3.730 36.233 32.500 0.005 0.000 1.392 640 K HN 0.174 8.553 8.250 0.216 0.000 0.436 641 L N 4.224 125.013 121.223 -0.723 0.000 2.353 641 L HA 0.441 4.495 4.340 -0.579 -0.062 0.270 641 L C -2.068 174.493 176.870 -0.514 0.000 1.003 641 L CA -0.732 53.636 54.840 -0.786 0.000 0.862 641 L CB 2.374 43.638 42.059 -1.325 0.000 1.221 641 L HN 0.943 8.689 8.230 -0.629 0.106 0.430 642 E N 8.177 128.145 120.200 -0.387 0.000 2.052 642 E HA 0.179 4.442 4.350 -0.397 -0.151 0.283 642 E C -1.090 175.230 176.600 -0.466 0.000 1.071 642 E CA -0.566 55.612 56.400 -0.370 0.000 0.851 642 E CB 0.532 30.089 29.700 -0.238 0.000 1.066 642 E HN 0.988 9.038 8.360 -0.326 0.114 0.396 643 V N 7.048 126.522 119.914 -0.733 0.000 2.383 643 V HA 0.647 4.689 4.120 -0.570 -0.264 0.275 643 V C -1.052 174.602 176.094 -0.733 0.000 1.036 643 V CA -0.328 61.464 62.300 -0.848 0.000 0.889 643 V CB 0.703 31.714 31.823 -1.353 0.000 0.985 643 V HN 1.020 8.690 8.190 -0.867 0.000 0.459 644 I N 8.021 128.336 120.570 -0.425 0.000 2.433 644 I HA 0.315 4.338 4.170 -0.245 0.000 0.292 644 I C -1.455 174.535 176.117 -0.211 0.000 1.001 644 I CA -0.767 60.379 61.300 -0.258 0.000 1.119 644 I CB 2.252 40.158 38.000 -0.156 0.000 1.289 644 I HN 0.841 8.823 8.210 -0.379 0.000 0.438 645 I N 0.030 120.548 120.570 -0.086 0.000 3.095 645 I HA 0.966 5.263 4.170 -0.070 -0.168 0.310 645 I C -1.488 174.686 176.117 0.096 0.000 1.196 645 I CA -3.123 58.178 61.300 0.003 0.000 0.985 645 I CB 4.140 42.198 38.000 0.097 0.000 1.250 645 I HN -0.145 8.037 8.210 -0.047 0.000 0.446 646 E N -0.546 119.751 120.200 0.161 0.000 5.045 646 E HA 0.011 4.447 4.350 0.143 0.000 0.494 646 E C -2.370 174.343 176.600 0.188 0.000 1.265 646 E CA 0.097 56.592 56.400 0.159 0.000 2.529 646 E CB 1.591 31.370 29.700 0.131 0.000 0.943 646 E HN 0.248 8.723 8.360 0.191 0.000 0.309 647 E N 2.762 123.039 120.200 0.129 0.000 2.415 647 E HA -0.148 4.384 4.350 0.103 -0.120 0.260 647 E C -0.869 175.780 176.600 0.082 0.000 1.016 647 E CA 1.311 57.768 56.400 0.096 0.000 0.924 647 E CB 0.207 29.943 29.700 0.060 0.000 0.961 647 E HN 0.228 8.653 8.360 0.109 0.000 0.459 648 S N -0.824 114.897 115.700 0.036 0.000 3.644 648 S HA -0.230 4.151 4.470 -0.149 0.000 0.584 648 S C -1.186 173.424 174.600 0.018 0.000 0.658 648 S CA 0.805 58.982 58.200 -0.039 0.000 1.414 648 S CB -0.970 62.217 63.200 -0.022 0.000 0.901 648 S HN 0.389 8.714 8.310 0.025 0.000 0.867 649 Y N -0.143 120.171 120.300 0.022 0.000 2.602 649 Y HA 0.315 4.856 4.550 -0.015 0.000 0.330 649 Y C -1.210 174.676 175.900 -0.024 0.000 1.114 649 Y CA -2.670 55.428 58.100 -0.003 0.000 1.182 649 Y CB 1.108 39.578 38.460 0.017 0.000 1.305 649 Y HN -0.420 7.583 8.280 -0.461 0.000 0.502 650 E N 0.730 120.985 120.200 0.093 0.000 2.151 650 E HA 0.092 4.410 4.350 -0.054 0.000 0.275 650 E C -1.534 175.034 176.600 -0.054 0.000 0.936 650 E CA -1.448 54.942 56.400 -0.017 0.000 0.777 650 E CB 1.465 31.135 29.700 -0.050 0.000 1.108 650 E HN 0.023 8.457 8.360 0.122 0.000 0.401 651 F N 5.843 125.741 119.950 -0.087 0.000 2.375 651 F HA 0.159 4.597 4.527 -0.148 0.000 0.362 651 F C -0.320 175.499 175.800 0.031 0.000 1.129 651 F CA -0.418 57.601 58.000 0.032 0.000 1.154 651 F CB 0.747 39.870 39.000 0.205 0.000 1.205 651 F HN 0.322 8.717 8.300 0.158 0.000 0.513 652 K N 7.508 127.710 120.400 -0.330 0.000 2.109 652 K HA 0.158 4.438 4.320 -0.067 0.000 0.243 652 K C -1.137 175.301 176.600 -0.270 0.000 1.006 652 K CA -1.942 54.241 56.287 -0.174 0.000 0.917 652 K CB 1.076 33.511 32.500 -0.109 0.000 1.081 652 K HN 0.072 7.930 8.250 -0.654 0.000 0.468 653 S N 0.549 116.187 115.700 -0.104 0.000 3.024 653 S HA -0.111 4.341 4.470 -0.031 0.000 0.316 653 S C -0.607 173.925 174.600 -0.113 0.000 1.197 653 S CA 0.489 58.649 58.200 -0.067 0.000 1.097 653 S CB -1.416 61.790 63.200 0.009 0.000 1.471 653 S HN 0.364 8.645 8.310 -0.047 0.000 0.543 654 T N 8.143 122.562 114.554 -0.224 0.000 2.855 654 T HA 0.038 4.302 4.350 -0.143 0.000 0.290 654 T C -0.536 174.121 174.700 -0.072 0.000 0.941 654 T CA 0.712 62.702 62.100 -0.184 0.000 1.030 654 T CB 0.008 68.678 68.868 -0.331 0.000 0.935 654 T HN -0.227 7.746 8.240 -0.408 0.022 0.564 655 V N 6.997 126.886 119.914 -0.041 0.000 2.962 655 V HA 0.225 4.348 4.120 0.005 0.000 0.313 655 V C -1.301 174.787 176.094 -0.009 0.000 1.099 655 V CA -0.768 61.527 62.300 -0.007 0.000 0.971 655 V CB 2.989 34.816 31.823 0.008 0.000 1.028 655 V HN 0.110 8.270 8.190 -0.050 0.000 0.430 656 D N 0.000 120.400 120.400 0.001 0.000 6.856 656 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 656 D CA 0.000 54.001 54.000 0.001 0.000 0.868 656 D CB 0.000 40.802 40.800 0.004 0.000 0.688 656 D HN 0.000 8.374 8.370 0.007 0.000 0.683