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 1ckr_1_A DATA FIRST_RESID 383 DATA SEQUENCE SENVQDLLLL DVTPLSLGIE TAGGVMTVLI KRNTTIPTKQ TQTFTTYSDN DATA SEQUENCE QPGVLIQVYE GERAMTKDNN LLGKFELTGI PPAPRGVPQI EVTFDIDANG DATA SEQUENCE ILNVSAVDKS TGKENKITIT NDKRLSKEDI ERMVQEAEKY KAEDEKQRDK DATA SEQUENCE VSSKNSLE 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 383 S HA 0.000 4.475 4.470 0.008 0.000 0.327 383 S C 0.000 174.604 174.600 0.006 0.000 1.055 383 S CA 0.000 58.205 58.200 0.008 0.000 1.107 383 S CB 0.000 63.205 63.200 0.007 0.000 0.593 384 E N 5.488 125.692 120.200 0.006 0.000 1.861 384 E HA 0.116 4.469 4.350 0.005 0.000 0.263 384 E C -0.744 175.859 176.600 0.005 0.000 1.137 384 E CA -0.591 55.812 56.400 0.005 0.000 0.944 384 E CB -0.583 29.120 29.700 0.005 0.000 1.092 384 E HN 0.265 8.629 8.360 0.007 0.000 0.420 385 N N 5.426 124.129 118.700 0.004 0.000 2.605 385 N HA -0.011 4.732 4.740 0.004 0.000 0.258 385 N C 0.824 176.336 175.510 0.003 0.000 1.156 385 N CA 0.246 53.298 53.050 0.004 0.000 1.008 385 N CB -0.395 38.094 38.487 0.004 0.000 1.354 385 N HN -0.084 8.299 8.380 0.004 0.000 0.509 386 V N -0.778 119.138 119.914 0.003 0.000 2.427 386 V HA -0.142 3.979 4.120 0.002 0.000 0.248 386 V C 0.045 176.140 176.094 0.002 0.000 1.051 386 V CA 2.009 64.311 62.300 0.003 0.000 1.048 386 V CB 0.114 31.938 31.823 0.002 0.000 0.666 386 V HN -0.229 7.963 8.190 0.003 0.000 0.456 387 Q N -1.057 118.745 119.800 0.002 0.000 2.252 387 Q HA 0.166 4.507 4.340 0.002 0.000 0.256 387 Q C -0.003 175.999 176.000 0.003 0.000 1.020 387 Q CA -1.323 54.481 55.803 0.002 0.000 0.913 387 Q CB 2.297 31.037 28.738 0.002 0.000 1.286 387 Q HN -0.573 7.698 8.270 0.003 0.000 0.480 388 D N 0.300 120.702 120.400 0.002 0.000 2.087 388 D HA -0.199 4.443 4.640 0.003 0.000 0.201 388 D C 1.448 177.750 176.300 0.003 0.000 0.980 388 D CA 2.324 56.325 54.000 0.002 0.000 0.849 388 D CB -0.204 40.598 40.800 0.002 0.000 1.001 388 D HN 0.240 8.612 8.370 0.002 0.000 0.452 389 L N -3.833 117.391 121.223 0.003 0.000 2.919 389 L HA 0.271 4.613 4.340 0.003 0.000 0.242 389 L C -1.544 175.328 176.870 0.003 0.000 1.366 389 L CA -0.471 54.371 54.840 0.003 0.000 1.212 389 L CB -1.623 40.438 42.059 0.003 0.000 1.604 389 L HN -0.277 7.955 8.230 0.002 0.000 0.433 390 L N 1.689 122.914 121.223 0.004 0.000 2.259 390 L HA 0.163 4.506 4.340 0.004 0.000 0.288 390 L C -0.484 176.388 176.870 0.005 0.000 1.051 390 L CA -1.256 53.587 54.840 0.004 0.000 0.824 390 L CB 0.180 42.241 42.059 0.004 0.000 1.206 390 L HN -0.465 7.661 8.230 0.003 0.106 0.429 391 L N 5.106 126.332 121.223 0.005 0.000 2.404 391 L HA 0.115 4.458 4.340 0.005 0.000 0.277 391 L C -0.888 175.986 176.870 0.006 0.000 1.184 391 L CA -0.770 54.074 54.840 0.005 0.000 1.013 391 L CB -2.420 39.642 42.059 0.005 0.000 1.318 391 L HN 0.691 8.924 8.230 0.005 0.000 0.435 392 L N 5.929 127.156 121.223 0.007 0.000 2.352 392 L HA 0.110 4.455 4.340 0.008 0.000 0.272 392 L C -1.019 175.857 176.870 0.009 0.000 1.109 392 L CA -0.805 54.040 54.840 0.008 0.000 0.952 392 L CB -0.411 41.653 42.059 0.007 0.000 1.314 392 L HN -0.199 8.002 8.230 0.006 0.033 0.427 393 D N 6.271 126.677 120.400 0.010 0.000 2.508 393 D HA 0.101 4.748 4.640 0.010 0.000 0.224 393 D C -1.397 174.911 176.300 0.014 0.000 1.171 393 D CA 0.627 54.633 54.000 0.011 0.000 1.006 393 D CB -0.508 40.299 40.800 0.011 0.000 1.073 393 D HN -0.138 8.238 8.370 0.010 0.000 0.513 394 V N -2.233 117.689 119.914 0.014 0.000 2.532 394 V HA 0.747 5.092 4.120 0.018 -0.215 0.295 394 V C -0.112 175.993 176.094 0.019 0.000 1.041 394 V CA -3.038 59.272 62.300 0.016 0.000 0.926 394 V CB 1.946 33.777 31.823 0.014 0.000 0.992 394 V HN -0.411 7.752 8.190 0.012 0.034 0.457 395 T N 6.854 121.422 114.554 0.024 0.000 2.845 395 T HA 0.494 4.859 4.350 0.025 0.000 0.288 395 T C -0.473 174.243 174.700 0.027 0.000 0.980 395 T CA -3.127 58.990 62.100 0.028 0.000 1.071 395 T CB 1.090 69.980 68.868 0.036 0.000 0.941 395 T HN 0.228 8.483 8.240 0.025 0.000 0.487 396 P HA -0.070 4.362 4.420 0.021 0.000 0.220 396 P C -1.074 176.244 177.300 0.029 0.000 1.148 396 P CA 1.618 64.733 63.100 0.025 0.000 0.803 396 P CB 0.303 32.017 31.700 0.023 0.000 0.782 397 L N -2.441 118.805 121.223 0.037 0.000 2.304 397 L HA 0.300 4.662 4.340 0.038 0.000 0.268 397 L C -1.553 175.345 176.870 0.047 0.000 1.010 397 L CA -1.949 52.918 54.840 0.044 0.000 0.813 397 L CB 2.540 44.631 42.059 0.054 0.000 1.315 397 L HN -0.385 7.826 8.230 0.039 0.043 0.445 398 S N 1.612 117.339 115.700 0.047 0.000 2.399 398 S HA 0.046 4.642 4.470 0.030 -0.108 0.301 398 S C -0.706 173.936 174.600 0.070 0.000 1.093 398 S CA -1.021 57.203 58.200 0.040 0.000 1.077 398 S CB -0.327 62.888 63.200 0.025 0.000 0.980 398 S HN 0.212 8.550 8.310 0.048 0.000 0.494 399 L N 5.836 127.116 121.223 0.094 0.000 2.260 399 L HA 0.091 4.541 4.340 0.184 0.000 0.289 399 L C -0.499 176.519 176.870 0.246 0.000 1.057 399 L CA -0.540 54.414 54.840 0.191 0.000 0.811 399 L CB -0.445 41.759 42.059 0.241 0.000 1.184 399 L HN 0.224 8.500 8.230 0.077 0.000 0.429 400 G N 2.645 111.620 108.800 0.291 0.000 3.247 400 G HA2 0.803 4.938 3.960 0.291 0.000 0.199 400 G HA3 0.803 5.012 3.960 0.166 -0.150 0.199 400 G C -2.463 172.726 174.900 0.481 0.000 1.172 400 G CA -1.311 43.995 45.100 0.343 0.000 0.844 400 G HN -0.121 8.326 8.290 0.263 0.000 0.619 401 I N -6.661 114.139 120.570 0.382 0.000 2.802 401 I HA 0.700 5.152 4.170 0.285 -0.111 0.298 401 I C -2.343 173.901 176.117 0.212 0.000 1.176 401 I CA -1.781 59.700 61.300 0.301 0.000 1.025 401 I CB 4.397 42.560 38.000 0.272 0.000 1.243 401 I HN -0.211 8.190 8.210 0.317 0.000 0.424 402 E N 5.655 125.975 120.200 0.200 0.000 2.052 402 E HA 0.147 4.577 4.350 0.102 -0.019 0.283 402 E C -0.943 175.704 176.600 0.078 0.000 1.071 402 E CA -0.688 55.803 56.400 0.150 0.000 0.851 402 E CB 0.762 30.637 29.700 0.291 0.000 1.066 402 E HN 0.689 9.077 8.360 0.224 0.107 0.396 403 T N 3.131 117.725 114.554 0.067 0.000 2.916 403 T HA 0.418 4.750 4.350 -0.030 0.000 0.292 403 T C -0.203 174.516 174.700 0.031 0.000 1.055 403 T CA -1.888 60.229 62.100 0.030 0.000 1.009 403 T CB 3.617 72.531 68.868 0.076 0.000 1.118 403 T HN 0.337 8.535 8.240 0.091 0.097 0.497 404 A N 4.843 127.663 122.820 0.001 0.000 5.093 404 A HA -0.314 4.003 4.320 -0.023 -0.011 0.329 404 A C 0.351 177.924 177.584 -0.018 0.000 1.836 404 A CA 2.252 54.279 52.037 -0.018 0.000 0.707 404 A CB -1.460 17.520 19.000 -0.034 0.000 1.389 404 A HN 0.455 8.587 8.150 -0.031 0.000 0.383 405 G N 0.069 108.855 108.800 -0.024 0.000 3.474 405 G HA2 -0.030 3.927 3.960 -0.005 0.000 0.269 405 G HA3 -0.030 3.919 3.960 -0.019 0.000 0.269 405 G C -0.456 174.445 174.900 0.002 0.000 1.339 405 G CA -0.390 44.703 45.100 -0.012 0.000 1.258 405 G HN 0.149 8.418 8.290 -0.034 0.000 0.560 406 G N -0.050 108.757 108.800 0.012 0.000 2.438 406 G HA2 -0.351 3.636 3.960 0.044 0.000 0.272 406 G HA3 -0.351 3.629 3.960 0.032 0.000 0.272 406 G C -1.474 173.432 174.900 0.011 0.000 0.991 406 G CA 0.383 45.499 45.100 0.026 0.000 1.348 406 G HN -0.225 7.864 8.290 0.009 0.206 0.483 407 V N -5.192 114.737 119.914 0.024 0.000 3.188 407 V HA 0.474 4.729 4.120 -0.020 -0.147 0.305 407 V C -0.622 175.503 176.094 0.050 0.000 1.232 407 V CA -4.223 58.085 62.300 0.013 0.000 1.043 407 V CB 3.029 34.856 31.823 0.006 0.000 1.068 407 V HN -0.501 7.681 8.190 0.040 0.032 0.439 408 M N 2.693 122.312 119.600 0.032 0.000 2.200 408 M HA 0.197 4.898 4.480 0.087 -0.169 0.355 408 M C -0.806 175.549 176.300 0.092 0.000 1.283 408 M CA -0.454 54.884 55.300 0.064 0.000 1.124 408 M CB 0.144 32.763 32.600 0.032 0.000 1.625 408 M HN 0.413 8.837 8.290 -0.001 -0.135 0.463 409 T N 6.875 121.518 114.554 0.148 0.000 2.840 409 T HA 0.332 4.707 4.350 0.041 0.000 0.287 409 T C -2.068 172.669 174.700 0.062 0.000 0.991 409 T CA -0.228 61.943 62.100 0.118 0.000 0.964 409 T CB 1.809 70.819 68.868 0.237 0.000 0.954 409 T HN -0.039 8.318 8.240 0.195 0.000 0.438 410 V N 7.517 127.421 119.914 -0.017 0.000 2.443 410 V HA 0.312 4.336 4.120 -0.159 0.000 0.293 410 V C -0.629 175.394 176.094 -0.117 0.000 1.021 410 V CA -2.232 60.016 62.300 -0.087 0.000 0.848 410 V CB 2.092 33.889 31.823 -0.043 0.000 0.998 410 V HN -0.161 8.214 8.190 -0.021 -0.198 0.424 411 L N 3.445 124.545 121.223 -0.204 0.000 2.307 411 L HA 0.228 4.491 4.340 -0.128 0.000 0.211 411 L C 0.158 176.929 176.870 -0.164 0.000 1.099 411 L CA 0.858 55.583 54.840 -0.191 0.000 0.816 411 L CB 0.097 42.003 42.059 -0.255 0.000 0.952 411 L HN 0.128 8.174 8.230 -0.307 0.000 0.455 412 I N -2.771 117.688 120.570 -0.185 0.000 3.503 412 I HA -0.114 4.011 4.170 -0.075 0.000 0.240 412 I C -0.494 175.594 176.117 -0.049 0.000 1.315 412 I CA -1.206 60.035 61.300 -0.097 0.000 0.759 412 I CB 0.368 38.320 38.000 -0.081 0.000 1.733 412 I HN -0.519 7.544 8.210 -0.245 0.000 0.854 413 K N -2.866 117.523 120.400 -0.018 0.000 2.607 413 K HA 0.205 4.576 4.320 -0.005 -0.054 0.287 413 K C -1.823 174.783 176.600 0.010 0.000 0.996 413 K CA -1.564 54.720 56.287 -0.005 0.000 0.876 413 K CB 2.443 34.939 32.500 -0.008 0.000 1.496 413 K HN -0.144 8.100 8.250 -0.009 0.000 0.415 414 R N 1.274 121.782 120.500 0.013 0.000 2.438 414 R HA -0.115 4.238 4.340 0.022 0.000 0.287 414 R C -0.063 176.246 176.300 0.015 0.000 1.077 414 R CA 0.833 56.944 56.100 0.018 0.000 1.034 414 R CB 0.245 30.556 30.300 0.019 0.000 0.993 414 R HN 0.411 9.140 8.270 0.010 -0.452 0.459 415 N N 1.742 120.452 118.700 0.017 0.000 2.696 415 N HA -0.456 4.418 4.740 0.017 -0.124 0.256 415 N C -1.490 174.029 175.510 0.014 0.000 1.031 415 N CA 1.395 54.454 53.050 0.015 0.000 0.730 415 N CB -1.112 37.382 38.487 0.012 0.000 0.894 415 N HN 0.308 8.593 8.380 0.021 0.107 0.544 416 T N 0.252 114.816 114.554 0.017 0.000 2.780 416 T HA 0.004 4.360 4.350 0.011 0.000 0.294 416 T C 0.096 174.806 174.700 0.017 0.000 0.949 416 T CA -0.613 61.496 62.100 0.016 0.000 1.074 416 T CB 1.064 69.942 68.868 0.018 0.000 0.910 416 T HN -0.576 7.676 8.240 0.021 0.000 0.501 417 T N 11.758 126.321 114.554 0.014 0.000 3.474 417 T HA -0.018 4.495 4.350 0.015 -0.154 0.270 417 T C 0.039 174.750 174.700 0.019 0.000 1.079 417 T CA 0.470 62.579 62.100 0.015 0.000 1.110 417 T CB -1.744 67.131 68.868 0.011 0.000 1.087 417 T HN 0.452 8.699 8.240 0.011 0.000 0.784 418 I N 1.056 121.640 120.570 0.023 0.000 2.779 418 I HA 0.255 4.445 4.170 0.033 0.000 0.285 418 I C -1.532 174.599 176.117 0.023 0.000 1.134 418 I CA -2.798 58.519 61.300 0.029 0.000 1.398 418 I CB -0.517 37.504 38.000 0.035 0.000 1.404 418 I HN -0.312 7.884 8.210 0.022 0.027 0.587 419 P HA 0.142 4.685 4.420 0.034 -0.103 0.271 419 P C -1.631 175.689 177.300 0.032 0.000 1.218 419 P CA -0.238 62.879 63.100 0.028 0.000 0.780 419 P CB 0.881 32.594 31.700 0.022 0.000 0.901 420 T N 2.171 116.751 114.554 0.044 0.000 3.105 420 T HA 0.166 4.538 4.350 0.037 0.000 0.321 420 T C -1.495 173.245 174.700 0.066 0.000 1.135 420 T CA -0.756 61.372 62.100 0.046 0.000 1.053 420 T CB 2.593 71.485 68.868 0.040 0.000 1.133 420 T HN 0.202 8.473 8.240 0.050 0.000 0.463 421 K N 9.670 130.105 120.400 0.059 0.000 2.357 421 K HA 0.423 5.001 4.320 0.103 -0.196 0.251 421 K C -0.949 175.696 176.600 0.074 0.000 1.069 421 K CA -0.874 55.459 56.287 0.076 0.000 0.994 421 K CB -0.201 32.333 32.500 0.058 0.000 1.411 421 K HN 0.427 8.704 8.250 0.045 0.000 0.450 422 Q N 7.147 127.002 119.800 0.092 0.000 2.314 422 Q HA 0.200 4.562 4.340 0.037 0.000 0.259 422 Q C -1.151 174.902 176.000 0.090 0.000 0.951 422 Q CA -0.756 55.077 55.803 0.051 0.000 0.909 422 Q CB 2.726 31.455 28.738 -0.014 0.000 1.236 422 Q HN 0.579 8.931 8.270 0.136 0.000 0.444 423 T N 3.422 118.021 114.554 0.075 0.000 2.832 423 T HA 0.145 4.586 4.350 0.152 0.000 0.313 423 T C -0.766 173.988 174.700 0.090 0.000 1.035 423 T CA -1.137 61.025 62.100 0.103 0.000 0.950 423 T CB -0.185 68.732 68.868 0.082 0.000 0.984 423 T HN 0.476 8.745 8.240 0.049 0.000 0.486 424 Q N 7.333 127.217 119.800 0.139 0.000 2.360 424 Q HA 0.205 4.577 4.340 0.054 0.000 0.254 424 Q C -1.357 174.781 176.000 0.230 0.000 0.975 424 Q CA -1.168 54.718 55.803 0.137 0.000 0.912 424 Q CB 1.269 30.098 28.738 0.151 0.000 1.212 424 Q HN -0.122 8.264 8.270 0.194 0.000 0.452 425 T N 9.305 123.936 114.554 0.129 0.000 2.723 425 T HA 0.037 4.645 4.350 0.216 -0.128 0.297 425 T C -0.589 174.193 174.700 0.137 0.000 0.925 425 T CA 1.407 63.599 62.100 0.154 0.000 1.030 425 T CB 0.074 68.991 68.868 0.082 0.000 0.905 425 T HN 0.363 8.641 8.240 0.062 0.000 0.502 426 F N 9.077 129.046 119.950 0.031 0.000 2.378 426 F HA 0.308 4.927 4.527 0.016 -0.083 0.325 426 F C -0.194 175.618 175.800 0.021 0.000 1.097 426 F CA -0.118 57.895 58.000 0.022 0.000 1.079 426 F CB 2.832 41.845 39.000 0.023 0.000 1.240 426 F HN 1.084 9.554 8.300 0.451 0.101 0.519 427 T N 0.289 114.960 114.554 0.195 0.000 2.708 427 T HA 0.585 5.095 4.350 0.116 -0.090 0.256 427 T C -0.621 174.161 174.700 0.137 0.000 0.946 427 T CA -2.320 59.856 62.100 0.127 0.000 1.039 427 T CB 1.743 70.654 68.868 0.072 0.000 1.557 427 T HN 0.901 9.125 8.240 0.208 0.142 0.576 428 T N -2.651 111.971 114.554 0.112 0.000 2.916 428 T HA 0.405 5.008 4.350 0.134 -0.172 0.292 428 T C -0.597 174.209 174.700 0.177 0.000 1.055 428 T CA -2.028 60.148 62.100 0.126 0.000 1.009 428 T CB 2.410 71.330 68.868 0.087 0.000 1.118 428 T HN -0.169 8.126 8.240 0.092 0.000 0.497 429 Y N 4.871 125.188 120.300 0.029 0.000 2.441 429 Y HA 0.316 4.879 4.550 0.021 0.000 0.288 429 Y C -0.028 175.880 175.900 0.014 0.000 1.118 429 Y CA 0.066 58.179 58.100 0.021 0.000 1.215 429 Y CB 2.216 40.689 38.460 0.022 0.000 1.118 429 Y HN 0.613 9.620 8.280 0.237 -0.585 0.547 430 S N -0.760 114.928 115.700 -0.019 0.000 2.632 430 S HA 0.051 4.398 4.470 -0.205 0.000 0.271 430 S C -0.780 173.796 174.600 -0.040 0.000 1.260 430 S CA -0.193 57.947 58.200 -0.101 0.000 1.010 430 S CB 1.314 64.471 63.200 -0.072 0.000 0.965 430 S HN -0.680 7.918 8.310 0.080 -0.240 0.534 431 D N 2.029 122.398 120.400 -0.051 0.000 2.389 431 D HA -0.153 4.560 4.640 -0.012 -0.081 0.247 431 D C 0.006 176.298 176.300 -0.014 0.000 1.128 431 D CA 1.221 55.206 54.000 -0.024 0.000 0.884 431 D CB 0.419 41.203 40.800 -0.028 0.000 1.194 431 D HN 0.208 8.532 8.370 -0.078 0.000 0.441 432 N N 1.835 120.534 118.700 -0.002 0.000 2.498 432 N HA -0.551 4.289 4.740 0.007 -0.096 0.297 432 N C -0.874 174.638 175.510 0.003 0.000 1.338 432 N CA 0.841 53.892 53.050 0.002 0.000 0.681 432 N CB -1.271 37.216 38.487 -0.001 0.000 0.952 432 N HN -0.072 8.308 8.380 0.001 0.000 0.524 433 Q N -0.465 119.341 119.800 0.010 0.000 2.389 433 Q HA -0.164 4.186 4.340 0.016 0.000 0.320 433 Q C -1.910 174.096 176.000 0.010 0.000 1.284 433 Q CA 0.453 56.263 55.803 0.012 0.000 0.829 433 Q CB -0.232 28.511 28.738 0.008 0.000 0.948 433 Q HN 0.389 8.668 8.270 0.015 0.000 0.310 434 P HA 0.190 4.618 4.420 0.013 0.000 0.210 434 P C -0.899 176.407 177.300 0.009 0.000 1.173 434 P CA 0.032 63.143 63.100 0.018 0.000 0.898 434 P CB 0.695 32.418 31.700 0.038 0.000 0.758 435 G N -0.944 107.858 108.800 0.004 0.000 3.338 435 G HA2 -0.240 3.835 3.960 -0.015 0.000 0.686 435 G HA3 -0.240 3.714 3.960 -0.009 0.000 0.686 435 G C -1.411 173.472 174.900 -0.027 0.000 1.053 435 G CA -0.572 44.521 45.100 -0.012 0.000 0.852 435 G HN -0.173 8.122 8.290 0.009 0.000 0.545 436 V N -1.081 118.794 119.914 -0.065 0.000 2.769 436 V HA 0.466 4.545 4.120 -0.068 0.000 0.312 436 V C -2.104 173.881 176.094 -0.181 0.000 1.061 436 V CA -2.981 59.255 62.300 -0.105 0.000 0.931 436 V CB 2.642 34.395 31.823 -0.117 0.000 1.010 436 V HN 0.678 8.826 8.190 -0.070 0.000 0.433 437 L N 4.569 125.689 121.223 -0.172 0.000 2.257 437 L HA 0.306 4.508 4.340 -0.230 0.000 0.290 437 L C -1.604 175.091 176.870 -0.292 0.000 1.044 437 L CA -0.926 53.791 54.840 -0.205 0.000 0.810 437 L CB 0.746 42.740 42.059 -0.109 0.000 1.193 437 L HN -0.452 7.704 8.230 -0.124 0.000 0.425 438 I N 5.260 125.547 120.570 -0.472 0.000 2.404 438 I HA 0.310 4.246 4.170 -0.390 0.000 0.293 438 I C -1.825 174.124 176.117 -0.281 0.000 0.992 438 I CA -3.037 57.950 61.300 -0.520 0.000 1.149 438 I CB 0.107 37.509 38.000 -0.997 0.000 1.315 438 I HN 1.007 8.879 8.210 -0.563 0.000 0.446 439 Q N 5.195 124.929 119.800 -0.110 0.000 2.275 439 Q HA 0.380 4.720 4.340 -0.000 0.000 0.266 439 Q C -1.686 174.349 176.000 0.058 0.000 1.002 439 Q CA -1.135 54.666 55.803 -0.005 0.000 0.761 439 Q CB 3.213 31.967 28.738 0.026 0.000 1.255 439 Q HN 0.219 8.425 8.270 -0.106 0.000 0.446 440 V N 4.094 124.031 119.914 0.038 0.000 2.498 440 V HA 0.127 4.478 4.120 0.146 -0.143 0.279 440 V C -1.459 174.684 176.094 0.082 0.000 1.048 440 V CA -0.443 61.902 62.300 0.075 0.000 0.967 440 V CB 1.251 33.075 31.823 0.001 0.000 0.988 440 V HN 0.911 8.993 8.190 0.013 0.115 0.473 441 Y N 7.585 127.937 120.300 0.087 0.000 2.329 441 Y HA 0.300 5.087 4.550 0.057 -0.202 0.328 441 Y C -1.783 174.175 175.900 0.097 0.000 0.992 441 Y CA -1.648 56.496 58.100 0.075 0.000 1.151 441 Y CB 3.444 41.943 38.460 0.065 0.000 1.150 441 Y HN 0.287 8.749 8.280 0.303 0.000 0.450 442 E N 6.136 126.487 120.200 0.252 0.000 2.044 442 E HA 0.099 4.565 4.350 0.193 0.000 0.282 442 E C -1.260 175.440 176.600 0.167 0.000 1.031 442 E CA -0.696 55.813 56.400 0.183 0.000 0.824 442 E CB 0.663 30.438 29.700 0.125 0.000 1.076 442 E HN 0.409 8.781 8.360 0.206 0.113 0.395 443 G N 6.081 114.962 108.800 0.135 0.000 1.876 443 G HA2 -0.179 3.908 3.960 0.082 0.000 0.059 443 G HA3 -0.179 3.902 3.960 0.110 -0.055 0.059 443 G C -1.875 173.061 174.900 0.060 0.000 0.755 443 G CA 0.550 45.706 45.100 0.094 0.000 1.092 443 G HN -0.354 8.021 8.290 0.142 0.000 0.322 444 E N 1.773 121.993 120.200 0.034 0.000 2.617 444 E HA -0.321 4.029 4.350 -0.001 0.000 0.269 444 E C -0.576 176.036 176.600 0.020 0.000 1.384 444 E CA 1.623 58.024 56.400 0.001 0.000 1.195 444 E CB 0.447 30.107 29.700 -0.068 0.000 0.975 444 E HN 0.089 8.458 8.360 0.036 0.012 0.516 445 R N -1.974 118.541 120.500 0.025 0.000 2.513 445 R HA 0.153 4.529 4.340 0.059 0.000 0.301 445 R C -0.759 175.579 176.300 0.063 0.000 0.968 445 R CA -1.891 54.252 56.100 0.073 0.000 0.872 445 R CB 1.164 31.573 30.300 0.182 0.000 1.177 445 R HN 0.136 8.406 8.270 0.000 0.000 0.444 446 A N 1.239 124.084 122.820 0.043 0.000 2.560 446 A HA -0.372 3.953 4.320 0.009 0.000 0.299 446 A C -1.614 175.972 177.584 0.002 0.000 1.484 446 A CA 0.943 52.992 52.037 0.021 0.000 0.749 446 A CB -1.243 17.776 19.000 0.031 0.000 1.072 446 A HN 0.462 8.637 8.150 0.042 0.000 0.426 447 M N -5.886 113.700 119.600 -0.022 0.000 3.644 447 M HA 0.196 4.651 4.480 -0.043 0.000 0.311 447 M C -1.583 174.640 176.300 -0.129 0.000 1.411 447 M CA -0.198 55.065 55.300 -0.062 0.000 0.878 447 M CB 2.171 34.729 32.600 -0.070 0.000 1.848 447 M HN -0.692 7.605 8.290 -0.017 -0.017 0.502 448 T N -5.300 109.165 114.554 -0.150 0.000 3.658 448 T HA 0.241 4.296 4.350 -0.492 0.000 0.245 448 T C -0.666 173.917 174.700 -0.195 0.000 1.292 448 T CA -1.492 60.462 62.100 -0.244 0.000 1.598 448 T CB -0.881 67.917 68.868 -0.116 0.000 0.861 448 T HN -0.126 8.053 8.240 -0.101 0.000 0.663 449 K N 4.109 124.382 120.400 -0.212 0.000 2.118 449 K HA -0.168 4.104 4.320 -0.080 0.000 0.204 449 K C -1.138 175.396 176.600 -0.110 0.000 1.049 449 K CA 1.811 58.024 56.287 -0.124 0.000 1.016 449 K CB 0.920 33.366 32.500 -0.090 0.000 1.204 449 K HN 0.090 8.170 8.250 -0.283 0.000 0.456 450 D N -5.819 114.532 120.400 -0.083 0.000 3.486 450 D HA 0.140 4.826 4.640 0.077 0.000 0.294 450 D C -1.889 174.471 176.300 0.100 0.000 1.593 450 D CA -0.546 53.470 54.000 0.027 0.000 0.776 450 D CB -0.651 40.160 40.800 0.018 0.000 1.353 450 D HN -0.211 8.104 8.370 -0.091 0.000 0.608 451 N N 0.496 119.288 118.700 0.154 0.000 2.616 451 N HA 0.150 4.958 4.740 0.114 0.000 0.278 451 N C -0.693 174.968 175.510 0.252 0.000 1.309 451 N CA -0.306 52.850 53.050 0.175 0.000 0.806 451 N CB 1.688 40.252 38.487 0.127 0.000 1.157 451 N HN -0.110 8.759 8.380 0.087 -0.437 0.401 452 N N 1.136 119.972 118.700 0.226 0.000 2.527 452 N HA 0.186 4.961 4.740 0.059 0.000 0.236 452 N C -1.430 174.042 175.510 -0.064 0.000 0.999 452 N CA -1.357 51.748 53.050 0.091 0.000 0.935 452 N CB 0.148 38.670 38.487 0.059 0.000 1.132 452 N HN 0.021 8.432 8.380 0.226 0.104 0.511 453 L N 7.232 128.251 121.223 -0.339 0.000 2.385 453 L HA 0.171 4.015 4.340 -1.090 -0.159 0.281 453 L C -1.022 175.658 176.870 -0.316 0.000 1.106 453 L CA -0.036 54.360 54.840 -0.739 0.000 0.856 453 L CB 0.370 41.904 42.059 -0.876 0.000 1.186 453 L HN 0.214 8.348 8.230 -0.159 0.000 0.453 454 L N 1.877 122.952 121.223 -0.245 0.000 2.549 454 L HA 0.348 4.615 4.340 -0.123 0.000 0.259 454 L C -1.188 175.626 176.870 -0.093 0.000 0.934 454 L CA -0.715 54.048 54.840 -0.128 0.000 0.865 454 L CB 2.119 44.132 42.059 -0.077 0.000 1.352 454 L HN 0.233 8.277 8.230 -0.309 0.000 0.410 455 G N -1.377 107.382 108.800 -0.067 0.000 3.038 455 G HA2 -0.373 3.565 3.960 -0.036 0.000 0.241 455 G HA3 -0.373 3.562 3.960 -0.041 0.000 0.241 455 G C -1.695 173.220 174.900 0.024 0.000 0.968 455 G CA -0.141 44.939 45.100 -0.032 0.000 0.949 455 G HN 0.009 8.255 8.290 -0.074 0.000 0.394 456 K N 2.819 123.250 120.400 0.052 0.000 2.427 456 K HA 0.882 5.415 4.320 0.148 -0.124 0.252 456 K C -1.496 175.212 176.600 0.180 0.000 0.931 456 K CA -1.371 54.976 56.287 0.100 0.000 0.793 456 K CB 2.822 35.330 32.500 0.014 0.000 1.211 456 K HN -0.320 7.945 8.250 0.026 0.000 0.426 457 F N -0.193 119.714 119.950 -0.071 0.000 2.613 457 F HA 0.398 4.894 4.527 -0.052 0.000 0.310 457 F C -2.148 173.618 175.800 -0.057 0.000 1.085 457 F CA -1.828 56.134 58.000 -0.062 0.000 0.945 457 F CB 3.390 42.348 39.000 -0.071 0.000 1.298 457 F HN 0.923 9.291 8.300 0.115 0.000 0.455 458 E N 3.249 123.445 120.200 -0.005 0.000 2.134 458 E HA 0.437 4.819 4.350 -0.222 -0.165 0.278 458 E C -1.548 175.034 176.600 -0.031 0.000 0.959 458 E CA -1.470 54.870 56.400 -0.101 0.000 0.783 458 E CB 2.127 31.804 29.700 -0.039 0.000 1.095 458 E HN 0.153 8.592 8.360 0.131 0.000 0.399 459 L N 8.291 129.440 121.223 -0.124 0.000 2.296 459 L HA 0.395 4.783 4.340 0.080 0.000 0.286 459 L C -2.162 174.695 176.870 -0.022 0.000 1.023 459 L CA -1.270 53.562 54.840 -0.013 0.000 0.812 459 L CB 1.753 43.797 42.059 -0.025 0.000 1.223 459 L HN 0.906 8.997 8.230 -0.231 0.000 0.421 460 T N 2.042 116.602 114.554 0.010 0.000 2.923 460 T HA 0.230 4.580 4.350 -0.001 0.000 0.311 460 T C -1.323 173.386 174.700 0.015 0.000 1.183 460 T CA -0.800 61.304 62.100 0.006 0.000 1.020 460 T CB 2.328 71.197 68.868 0.002 0.000 1.165 460 T HN 0.301 8.561 8.240 0.033 0.000 0.482 461 G N 2.346 111.154 108.800 0.013 0.000 2.614 461 G HA2 -0.164 3.804 3.960 0.012 0.000 0.223 461 G HA3 -0.164 3.807 3.960 0.017 0.000 0.223 461 G C -1.761 173.149 174.900 0.017 0.000 1.171 461 G CA -0.498 44.611 45.100 0.015 0.000 0.938 461 G HN 0.212 8.507 8.290 0.009 0.000 0.561 462 I N -0.172 120.407 120.570 0.016 0.000 2.499 462 I HA 0.280 4.698 4.170 0.023 -0.234 0.296 462 I C -1.244 174.885 176.117 0.019 0.000 0.992 462 I CA -4.302 57.010 61.300 0.019 0.000 1.297 462 I CB 0.357 38.368 38.000 0.020 0.000 1.410 462 I HN -0.287 7.931 8.210 0.013 0.000 0.507 463 P HA 0.365 4.795 4.420 0.017 0.000 0.271 463 P C -1.959 175.351 177.300 0.017 0.000 1.233 463 P CA -1.610 61.501 63.100 0.019 0.000 0.764 463 P CB -0.128 31.585 31.700 0.022 0.000 0.825 464 P HA 0.059 4.567 4.420 0.012 -0.081 0.231 464 P C -1.377 175.929 177.300 0.010 0.000 1.811 464 P CA -0.869 62.238 63.100 0.011 0.000 1.051 464 P CB -1.161 30.543 31.700 0.007 0.000 1.951 465 A N 4.964 127.792 122.820 0.014 0.000 2.239 465 A HA 0.438 4.764 4.320 0.010 0.000 0.303 465 A C -2.658 174.932 177.584 0.011 0.000 1.114 465 A CA -2.490 49.555 52.037 0.013 0.000 0.871 465 A CB -0.268 18.742 19.000 0.016 0.000 1.201 465 A HN -0.240 7.862 8.150 0.017 0.058 0.506 466 P HA 0.072 4.494 4.420 0.003 0.000 0.276 466 P C -0.848 176.459 177.300 0.012 0.000 1.244 466 P CA -1.056 62.048 63.100 0.007 0.000 0.801 466 P CB 0.801 32.504 31.700 0.005 0.000 1.006 467 R N 2.004 122.509 120.500 0.008 0.000 2.912 467 R HA -0.665 3.838 4.340 0.019 -0.152 0.308 467 R C 1.195 177.517 176.300 0.037 0.000 0.787 467 R CA 2.144 58.254 56.100 0.017 0.000 1.117 467 R CB -0.288 30.012 30.300 0.001 0.000 0.893 467 R HN 0.287 8.979 8.270 -0.001 -0.423 0.401 468 G N 4.397 113.230 108.800 0.056 0.000 2.241 468 G HA2 -0.423 3.734 3.960 0.075 0.000 0.244 468 G HA3 -0.423 3.569 3.960 0.052 0.000 0.244 468 G C 0.616 175.542 174.900 0.043 0.000 0.998 468 G CA 1.297 46.432 45.100 0.058 0.000 0.621 468 G HN 0.722 9.049 8.290 0.062 0.000 0.519 469 V N 0.884 120.819 119.914 0.035 0.000 2.599 469 V HA 0.192 4.329 4.120 0.029 0.000 0.245 469 V C -1.432 174.683 176.094 0.035 0.000 1.046 469 V CA 1.777 64.095 62.300 0.030 0.000 1.065 469 V CB -1.677 30.159 31.823 0.021 0.000 0.703 469 V HN 0.200 8.329 8.190 0.032 0.081 0.464 470 P HA 0.012 4.452 4.420 0.033 0.000 0.265 470 P C -1.531 175.800 177.300 0.052 0.000 1.193 470 P CA 0.771 63.894 63.100 0.039 0.000 0.765 470 P CB 0.149 31.870 31.700 0.035 0.000 0.823 471 Q N -0.666 119.166 119.800 0.054 0.000 2.534 471 Q HA 0.302 4.695 4.340 0.087 0.000 0.290 471 Q C -2.038 174.006 176.000 0.074 0.000 0.991 471 Q CA -1.075 54.771 55.803 0.072 0.000 0.783 471 Q CB 4.577 33.357 28.738 0.069 0.000 1.470 471 Q HN 0.019 8.316 8.270 0.045 0.000 0.406 472 I N -5.728 114.903 120.570 0.101 0.000 2.571 472 I HA 0.603 4.991 4.170 0.074 -0.173 0.289 472 I C -2.089 174.112 176.117 0.140 0.000 1.115 472 I CA -1.801 59.555 61.300 0.093 0.000 1.045 472 I CB 3.128 41.157 38.000 0.048 0.000 1.238 472 I HN 0.960 9.137 8.210 0.134 0.112 0.424 473 E N 6.708 126.982 120.200 0.123 0.000 2.052 473 E HA 0.109 4.699 4.350 0.193 -0.124 0.283 473 E C -0.752 175.947 176.600 0.165 0.000 1.071 473 E CA -1.205 55.287 56.400 0.154 0.000 0.851 473 E CB 1.067 30.837 29.700 0.116 0.000 1.066 473 E HN 0.892 9.196 8.360 0.095 0.113 0.396 474 V N 10.087 130.135 119.914 0.223 0.000 2.352 474 V HA -0.021 4.190 4.120 0.152 0.000 0.253 474 V C -0.914 175.407 176.094 0.379 0.000 1.083 474 V CA 0.205 62.638 62.300 0.222 0.000 0.993 474 V CB -1.139 30.738 31.823 0.089 0.000 1.111 474 V HN 0.738 9.122 8.190 0.324 0.000 0.490 475 T N 10.931 125.659 114.554 0.290 0.000 2.733 475 T HA 0.316 5.004 4.350 0.295 -0.161 0.294 475 T C -1.151 173.741 174.700 0.321 0.000 0.956 475 T CA 0.307 62.574 62.100 0.279 0.000 0.987 475 T CB 0.666 69.629 68.868 0.159 0.000 0.920 475 T HN 0.840 9.114 8.240 0.210 0.092 0.470 476 F N 8.172 128.163 119.950 0.068 0.000 2.303 476 F HA 0.140 4.700 4.527 0.055 0.000 0.368 476 F C -1.712 174.110 175.800 0.036 0.000 1.105 476 F CA -1.060 56.974 58.000 0.056 0.000 1.153 476 F CB 0.773 39.812 39.000 0.065 0.000 1.362 476 F HN 0.967 9.445 8.300 0.472 0.105 0.511 477 D N 5.432 125.922 120.400 0.149 0.000 2.479 477 D HA 0.334 5.188 4.640 0.095 -0.157 0.218 477 D C -0.861 175.479 176.300 0.066 0.000 1.131 477 D CA -1.390 52.661 54.000 0.086 0.000 0.916 477 D CB 0.307 41.133 40.800 0.043 0.000 1.022 477 D HN 0.304 8.725 8.370 0.086 0.000 0.515 478 I N 6.123 126.746 120.570 0.087 0.000 2.395 478 I HA 0.154 4.519 4.170 0.056 -0.161 0.289 478 I C -0.433 175.708 176.117 0.040 0.000 1.023 478 I CA 0.117 61.458 61.300 0.069 0.000 1.350 478 I CB 1.132 39.189 38.000 0.094 0.000 1.409 478 I HN 0.787 8.951 8.210 0.103 0.108 0.507 479 D N 7.330 127.745 120.400 0.024 0.000 2.253 479 D HA 0.189 4.838 4.640 0.016 0.000 0.249 479 D C 0.893 177.203 176.300 0.017 0.000 1.049 479 D CA -0.111 53.898 54.000 0.015 0.000 0.929 479 D CB 2.760 43.562 40.800 0.004 0.000 1.176 479 D HN 0.629 8.895 8.370 0.020 0.116 0.437 480 A N 1.312 124.141 122.820 0.014 0.000 2.032 480 A HA -0.259 4.071 4.320 0.017 0.000 0.221 480 A C -0.195 177.396 177.584 0.013 0.000 1.165 480 A CA 2.384 54.429 52.037 0.014 0.000 0.645 480 A CB -0.462 18.544 19.000 0.010 0.000 0.807 480 A HN 0.363 8.519 8.150 0.011 0.000 0.453 481 N N -2.451 116.255 118.700 0.010 0.000 2.466 481 N HA -0.032 4.714 4.740 0.010 0.000 0.251 481 N C -0.087 175.430 175.510 0.012 0.000 1.164 481 N CA -0.126 52.929 53.050 0.009 0.000 0.888 481 N CB -0.366 38.123 38.487 0.004 0.000 1.177 481 N HN -0.343 7.991 8.380 0.008 0.050 0.498 482 G N -1.105 107.706 108.800 0.019 0.000 2.366 482 G HA2 -0.400 3.580 3.960 0.034 0.000 0.299 482 G HA3 -0.400 3.576 3.960 0.027 0.000 0.299 482 G C -1.088 173.824 174.900 0.022 0.000 1.020 482 G CA 0.863 45.979 45.100 0.026 0.000 1.026 482 G HN -0.368 7.821 8.290 0.019 0.113 0.512 483 I N 0.174 120.753 120.570 0.015 0.000 2.355 483 I HA 0.147 4.462 4.170 -0.003 -0.147 0.288 483 I C -1.503 174.615 176.117 0.000 0.000 0.999 483 I CA -1.015 60.285 61.300 0.001 0.000 1.163 483 I CB 2.019 40.014 38.000 -0.009 0.000 1.316 483 I HN -0.604 7.616 8.210 0.017 0.000 0.454 484 L N 8.902 130.119 121.223 -0.009 0.000 2.268 484 L HA 0.304 4.654 4.340 0.017 0.000 0.289 484 L C -2.288 174.533 176.870 -0.082 0.000 1.064 484 L CA -1.224 53.605 54.840 -0.019 0.000 0.824 484 L CB 1.050 43.110 42.059 0.000 0.000 1.202 484 L HN 0.025 8.247 8.230 -0.013 0.000 0.433 485 N N 8.499 127.155 118.700 -0.072 0.000 2.555 485 N HA 0.216 5.060 4.740 -0.149 -0.193 0.244 485 N C -1.018 174.399 175.510 -0.154 0.000 1.114 485 N CA -0.916 52.065 53.050 -0.114 0.000 0.963 485 N CB -0.030 38.416 38.487 -0.069 0.000 1.276 485 N HN 0.674 8.944 8.380 -0.028 0.093 0.510 486 V N 6.467 126.221 119.914 -0.266 0.000 2.408 486 V HA 0.228 4.301 4.120 -0.302 -0.134 0.267 486 V C -1.091 174.839 176.094 -0.273 0.000 1.047 486 V CA -0.660 61.452 62.300 -0.313 0.000 0.937 486 V CB -0.989 30.635 31.823 -0.332 0.000 0.999 486 V HN 0.730 8.747 8.190 -0.288 0.000 0.472 487 S N 7.470 123.136 115.700 -0.058 0.000 2.640 487 S HA 0.540 5.132 4.470 -0.104 -0.185 0.320 487 S C -1.843 172.868 174.600 0.185 0.000 1.097 487 S CA -1.741 56.469 58.200 0.016 0.000 1.092 487 S CB 1.425 64.622 63.200 -0.005 0.000 0.988 487 S HN 1.093 9.280 8.310 -0.021 0.111 0.470 488 A N 8.843 131.867 122.820 0.340 0.000 2.302 488 A HA 0.551 5.173 4.320 0.143 -0.216 0.295 488 A C -1.436 176.227 177.584 0.131 0.000 1.235 488 A CA -1.745 50.410 52.037 0.197 0.000 0.876 488 A CB 1.075 20.126 19.000 0.084 0.000 1.133 488 A HN 0.438 8.880 8.150 0.487 0.000 0.533 489 V N 4.681 124.653 119.914 0.097 0.000 2.409 489 V HA 0.548 4.935 4.120 0.068 -0.226 0.291 489 V C -0.731 175.401 176.094 0.063 0.000 1.020 489 V CA -2.587 59.758 62.300 0.074 0.000 0.848 489 V CB 1.706 33.571 31.823 0.069 0.000 0.990 489 V HN 0.960 9.094 8.190 0.105 0.119 0.430 490 D N 8.756 129.187 120.400 0.051 0.000 2.517 490 D HA 0.351 5.183 4.640 0.048 -0.162 0.220 490 D C 0.600 176.925 176.300 0.041 0.000 1.158 490 D CA -0.169 53.858 54.000 0.044 0.000 0.992 490 D CB -0.572 40.249 40.800 0.035 0.000 1.058 490 D HN 0.713 9.006 8.370 0.050 0.107 0.516 491 K N 3.443 123.871 120.400 0.045 0.000 2.103 491 K HA -0.143 4.200 4.320 0.038 0.000 0.204 491 K C 2.219 178.838 176.600 0.032 0.000 1.052 491 K CA 2.326 58.637 56.287 0.040 0.000 0.945 491 K CB -0.417 32.110 32.500 0.045 0.000 0.722 491 K HN -0.340 7.911 8.250 0.053 0.030 0.443 492 S N 0.013 115.732 115.700 0.031 0.000 2.419 492 S HA -0.176 4.308 4.470 0.023 0.000 0.233 492 S C 0.790 175.403 174.600 0.022 0.000 1.016 492 S CA 2.612 60.827 58.200 0.025 0.000 0.974 492 S CB -0.671 62.544 63.200 0.025 0.000 0.786 492 S HN 0.214 8.545 8.310 0.035 0.000 0.492 493 T N 0.530 115.098 114.554 0.024 0.000 3.100 493 T HA 0.002 4.363 4.350 0.019 0.000 0.253 493 T C -0.537 174.176 174.700 0.021 0.000 1.118 493 T CA 0.585 62.697 62.100 0.021 0.000 1.058 493 T CB 0.078 68.960 68.868 0.023 0.000 0.953 493 T HN -0.723 7.395 8.240 0.028 0.138 0.515 494 G N 3.145 111.959 108.800 0.023 0.000 2.372 494 G HA2 -0.428 3.547 3.960 0.024 0.000 0.290 494 G HA3 -0.428 3.543 3.960 0.019 0.000 0.290 494 G C -1.620 173.293 174.900 0.022 0.000 0.965 494 G CA 0.708 45.821 45.100 0.022 0.000 1.263 494 G HN -0.536 7.574 8.290 0.025 0.195 0.498 495 K N 1.449 121.866 120.400 0.028 0.000 2.687 495 K HA 0.352 4.686 4.320 0.024 0.000 0.249 495 K C -2.554 174.069 176.600 0.038 0.000 0.994 495 K CA -1.066 55.239 56.287 0.029 0.000 0.913 495 K CB 2.443 34.959 32.500 0.027 0.000 1.202 495 K HN -0.605 7.664 8.250 0.031 0.000 0.460 496 E N 3.921 124.143 120.200 0.036 0.000 2.312 496 E HA 0.831 5.459 4.350 0.069 -0.237 0.267 496 E C -1.486 175.138 176.600 0.041 0.000 0.894 496 E CA -2.320 54.109 56.400 0.048 0.000 0.773 496 E CB 3.507 33.230 29.700 0.038 0.000 1.241 496 E HN 0.148 8.524 8.360 0.026 0.000 0.432 497 N N 0.615 119.356 118.700 0.069 0.000 2.260 497 N HA 0.294 5.024 4.740 -0.018 0.000 0.293 497 N C -2.534 172.910 175.510 -0.109 0.000 1.058 497 N CA -0.948 52.118 53.050 0.026 0.000 0.824 497 N CB 3.415 41.960 38.487 0.097 0.000 1.551 497 N HN -0.086 8.362 8.380 0.115 0.000 0.475 498 K N 3.147 123.386 120.400 -0.267 0.000 2.426 498 K HA 0.885 5.003 4.320 -0.712 -0.225 0.251 498 K C -1.556 174.731 176.600 -0.521 0.000 0.941 498 K CA -2.081 53.928 56.287 -0.464 0.000 0.808 498 K CB 3.809 36.163 32.500 -0.243 0.000 1.265 498 K HN -0.100 8.043 8.250 -0.179 0.000 0.432 499 I N 2.797 122.967 120.570 -0.668 0.000 2.406 499 I HA 0.320 4.296 4.170 -0.322 0.000 0.290 499 I C -1.901 174.047 176.117 -0.282 0.000 0.999 499 I CA -1.429 59.604 61.300 -0.444 0.000 1.124 499 I CB 3.076 40.775 38.000 -0.503 0.000 1.289 499 I HN 0.587 8.277 8.210 -0.868 0.000 0.441 500 T N 10.775 125.220 114.554 -0.182 0.000 2.762 500 T HA 0.156 4.565 4.350 -0.126 -0.135 0.303 500 T C -0.775 173.865 174.700 -0.099 0.000 0.977 500 T CA 0.203 62.228 62.100 -0.124 0.000 0.961 500 T CB -0.354 68.460 68.868 -0.090 0.000 0.944 500 T HN 0.478 8.617 8.240 -0.168 0.000 0.481 501 I N 9.559 130.074 120.570 -0.093 0.000 2.301 501 I HA 0.064 4.192 4.170 -0.070 0.000 0.292 501 I C -0.654 175.437 176.117 -0.045 0.000 1.046 501 I CA -0.541 60.717 61.300 -0.069 0.000 1.282 501 I CB 0.054 38.013 38.000 -0.068 0.000 1.409 501 I HN 0.831 8.862 8.210 -0.106 0.116 0.484 502 T N 6.492 121.023 114.554 -0.039 0.000 2.729 502 T HA 0.019 4.355 4.350 -0.023 0.000 0.296 502 T C 0.224 174.913 174.700 -0.019 0.000 0.928 502 T CA -0.853 61.231 62.100 -0.026 0.000 1.045 502 T CB 0.419 69.272 68.868 -0.025 0.000 0.902 502 T HN 0.227 8.440 8.240 -0.044 0.000 0.500 503 N N 7.637 126.331 118.700 -0.010 0.000 3.178 503 N HA 0.014 4.749 4.740 -0.007 0.000 0.300 503 N C -1.386 174.123 175.510 -0.002 0.000 1.242 503 N CA -0.648 52.400 53.050 -0.004 0.000 1.192 503 N CB -0.887 37.604 38.487 0.007 0.000 1.463 503 N HN 0.634 9.010 8.380 -0.008 0.000 0.539 504 D N 0.606 121.002 120.400 -0.007 0.000 2.455 504 D HA 0.209 4.848 4.640 -0.002 0.000 0.228 504 D C 0.574 176.871 176.300 -0.006 0.000 1.070 504 D CA 1.203 55.200 54.000 -0.006 0.000 0.881 504 D CB 1.744 42.540 40.800 -0.007 0.000 1.087 504 D HN -0.146 8.130 8.370 -0.012 0.087 0.498 505 K N 2.363 122.756 120.400 -0.011 0.000 2.480 505 K HA -0.002 4.313 4.320 -0.008 0.000 0.241 505 K C -0.539 176.056 176.600 -0.009 0.000 1.261 505 K CA 0.394 56.674 56.287 -0.012 0.000 1.193 505 K CB -1.081 31.408 32.500 -0.018 0.000 1.598 505 K HN -0.061 8.181 8.250 -0.014 0.000 0.278 506 R N 0.636 121.142 120.500 0.011 0.000 2.734 506 R HA 0.209 4.557 4.340 0.014 0.000 0.242 506 R C 1.005 177.314 176.300 0.014 0.000 1.617 506 R CA -0.164 55.943 56.100 0.012 0.000 1.572 506 R CB 0.103 30.408 30.300 0.008 0.000 1.477 506 R HN -0.122 8.153 8.270 0.009 0.000 0.707 507 L N -0.317 120.917 121.223 0.019 0.000 2.051 507 L HA -0.271 4.082 4.340 0.021 0.000 0.214 507 L C 1.139 178.019 176.870 0.018 0.000 1.076 507 L CA 0.867 55.720 54.840 0.021 0.000 0.758 507 L CB -0.719 41.358 42.059 0.029 0.000 0.890 507 L HN 0.150 8.392 8.230 0.021 0.000 0.433 508 S N -0.931 114.780 115.700 0.018 0.000 3.319 508 S HA -0.457 4.023 4.470 0.016 0.000 0.619 508 S C 0.670 175.278 174.600 0.014 0.000 2.833 508 S CA 1.658 59.867 58.200 0.015 0.000 3.997 508 S CB -0.138 63.070 63.200 0.012 0.000 0.417 508 S HN -0.361 7.917 8.310 0.019 0.043 1.244 509 K N 0.283 120.690 120.400 0.012 0.000 2.113 509 K HA -0.313 4.014 4.320 0.011 0.000 0.208 509 K C 2.261 178.866 176.600 0.009 0.000 1.047 509 K CA 2.813 59.106 56.287 0.010 0.000 0.928 509 K CB -0.547 31.957 32.500 0.008 0.000 0.716 509 K HN 0.387 8.643 8.250 0.011 0.000 0.446 510 E N 0.000 120.206 120.200 0.009 0.000 2.016 510 E HA -0.238 4.116 4.350 0.006 0.000 0.190 510 E C 2.058 178.664 176.600 0.010 0.000 0.985 510 E CA 2.358 58.763 56.400 0.008 0.000 0.802 510 E CB -0.640 29.065 29.700 0.008 0.000 0.762 510 E HN -0.479 7.840 8.360 0.010 0.047 0.448 511 D N 0.464 120.873 120.400 0.014 0.000 2.097 511 D HA -0.146 4.502 4.640 0.014 0.000 0.197 511 D C 2.390 178.701 176.300 0.018 0.000 0.984 511 D CA 3.150 57.160 54.000 0.017 0.000 0.826 511 D CB 0.157 40.971 40.800 0.024 0.000 0.973 511 D HN -0.757 7.622 8.370 0.015 0.000 0.460 512 I N -1.036 119.546 120.570 0.020 0.000 2.163 512 I HA -0.511 3.673 4.170 0.024 0.000 0.243 512 I C 1.936 178.061 176.117 0.013 0.000 1.085 512 I CA 4.813 66.125 61.300 0.020 0.000 1.347 512 I CB 0.114 38.127 38.000 0.021 0.000 1.044 512 I HN -0.430 7.791 8.210 0.020 0.000 0.408 513 E N -1.313 118.893 120.200 0.010 0.000 2.110 513 E HA -0.297 4.056 4.350 0.006 0.000 0.193 513 E C 1.440 178.040 176.600 0.001 0.000 0.988 513 E CA 2.749 59.153 56.400 0.005 0.000 0.804 513 E CB -0.221 29.482 29.700 0.004 0.000 0.745 513 E HN -0.604 7.762 8.360 0.010 0.000 0.458 514 R N -2.641 117.859 120.500 0.000 0.000 2.062 514 R HA -0.191 4.142 4.340 -0.011 0.000 0.229 514 R C 2.028 178.322 176.300 -0.011 0.000 1.128 514 R CA 2.274 58.370 56.100 -0.007 0.000 0.960 514 R CB -0.020 30.276 30.300 -0.006 0.000 0.855 514 R HN -0.671 7.602 8.270 0.004 0.000 0.432 515 M N -3.814 115.785 119.600 -0.002 0.000 2.191 515 M HA 0.098 4.568 4.480 -0.016 0.000 0.262 515 M C 1.082 177.383 176.300 0.003 0.000 1.083 515 M CA 2.128 57.426 55.300 -0.003 0.000 1.154 515 M CB 0.999 33.606 32.600 0.012 0.000 1.344 515 M HN -0.186 8.107 8.290 0.005 0.000 0.431 516 V N -0.659 119.262 119.914 0.013 0.000 3.620 516 V HA -0.120 4.014 4.120 0.024 0.000 0.286 516 V C -1.391 174.713 176.094 0.017 0.000 1.288 516 V CA -0.678 61.634 62.300 0.020 0.000 1.178 516 V CB -0.076 31.763 31.823 0.026 0.000 0.986 516 V HN -0.801 7.396 8.190 0.013 0.000 0.431 517 Q N -1.913 117.891 119.800 0.006 0.000 2.842 517 Q HA 0.068 4.416 4.340 0.013 0.000 0.323 517 Q C -1.267 174.726 176.000 -0.011 0.000 1.111 517 Q CA -0.355 55.450 55.803 0.004 0.000 1.047 517 Q CB -1.111 27.627 28.738 0.000 0.000 1.280 517 Q HN 0.100 8.276 8.270 0.001 0.094 0.475 518 E N -1.964 118.237 120.200 0.003 0.000 1.950 518 E HA -0.165 4.188 4.350 0.004 0.000 0.268 518 E C -0.525 176.115 176.600 0.066 0.000 1.060 518 E CA 0.764 57.153 56.400 -0.018 0.000 1.930 518 E CB -0.488 29.128 29.700 -0.140 0.000 3.334 518 E HN -0.794 7.485 8.360 0.021 0.095 1.042 519 A N 0.767 123.614 122.820 0.045 0.000 1.848 519 A HA -0.421 3.971 4.320 0.121 0.000 0.217 519 A C 1.375 179.012 177.584 0.089 0.000 1.220 519 A CA 3.974 56.059 52.037 0.080 0.000 0.645 519 A CB -0.442 18.584 19.000 0.044 0.000 0.842 519 A HN 0.222 8.377 8.150 0.007 0.000 0.451 520 E N -1.916 118.317 120.200 0.056 0.000 2.077 520 E HA -0.422 3.946 4.350 0.030 0.000 0.193 520 E C 2.349 178.971 176.600 0.037 0.000 0.989 520 E CA 2.932 59.355 56.400 0.037 0.000 0.800 520 E CB -1.142 28.570 29.700 0.021 0.000 0.746 520 E HN 0.277 8.666 8.360 0.047 0.000 0.452 521 K N 0.566 120.998 120.400 0.053 0.000 1.971 521 K HA -0.407 3.929 4.320 0.028 0.000 0.221 521 K C 2.144 178.785 176.600 0.069 0.000 1.050 521 K CA 3.110 59.431 56.287 0.056 0.000 0.967 521 K CB -0.235 32.308 32.500 0.071 0.000 0.733 521 K HN -0.316 7.964 8.250 0.052 0.000 0.445 522 Y N -1.524 118.768 120.300 -0.014 0.000 2.736 522 Y HA -0.254 4.469 4.550 -0.016 -0.182 0.298 522 Y C 1.848 177.736 175.900 -0.019 0.000 1.156 522 Y CA 2.329 60.420 58.100 -0.016 0.000 1.384 522 Y CB -0.327 38.125 38.460 -0.014 0.000 0.976 522 Y HN -0.067 8.356 8.280 0.238 0.000 0.556 523 K N -0.339 120.066 120.400 0.008 0.000 2.102 523 K HA -0.289 4.004 4.320 -0.045 0.000 0.208 523 K C 1.424 177.977 176.600 -0.080 0.000 1.027 523 K CA 2.756 59.024 56.287 -0.032 0.000 0.958 523 K CB 0.299 32.804 32.500 0.010 0.000 0.819 523 K HN -0.258 7.831 8.250 0.058 0.195 0.453 524 A N -1.386 121.397 122.820 -0.061 0.000 2.125 524 A HA -0.204 4.070 4.320 -0.078 0.000 0.219 524 A C 1.621 179.150 177.584 -0.091 0.000 1.156 524 A CA 2.825 54.819 52.037 -0.072 0.000 0.671 524 A CB -0.869 18.100 19.000 -0.053 0.000 0.794 524 A HN -0.402 7.726 8.150 -0.036 0.000 0.459 525 E N -1.905 118.226 120.200 -0.116 0.000 2.170 525 E HA -0.209 4.070 4.350 -0.119 0.000 0.191 525 E C 0.512 176.960 176.600 -0.254 0.000 0.981 525 E CA 2.060 58.365 56.400 -0.158 0.000 0.830 525 E CB 0.075 29.691 29.700 -0.140 0.000 0.775 525 E HN -0.437 7.794 8.360 -0.103 0.066 0.470 526 D N -1.880 118.320 120.400 -0.334 0.000 2.311 526 D HA -0.227 4.192 4.640 -0.368 0.000 0.212 526 D C -0.966 175.233 176.300 -0.169 0.000 0.972 526 D CA 1.360 55.179 54.000 -0.301 0.000 0.887 526 D CB 0.464 41.099 40.800 -0.275 0.000 0.915 526 D HN -0.751 7.238 8.370 -0.297 0.203 0.497 527 E N -5.447 114.670 120.200 -0.139 0.000 2.327 527 E HA -0.374 4.113 4.350 -0.098 -0.195 0.248 527 E C -2.108 174.434 176.600 -0.097 0.000 1.170 527 E CA -0.068 56.269 56.400 -0.105 0.000 0.745 527 E CB -2.213 27.431 29.700 -0.092 0.000 1.215 527 E HN -0.601 7.593 8.360 -0.153 0.074 0.422 528 K N -4.017 116.324 120.400 -0.097 0.000 3.653 528 K HA -0.423 3.840 4.320 -0.095 0.000 0.275 528 K C 0.984 177.526 176.600 -0.096 0.000 0.962 528 K CA 0.741 56.968 56.287 -0.101 0.000 0.773 528 K CB -1.988 30.445 32.500 -0.113 0.000 1.463 528 K HN -0.122 7.967 8.250 -0.099 0.102 0.450 529 Q N -1.515 118.233 119.800 -0.087 0.000 2.175 529 Q HA -0.547 3.840 4.340 -0.098 -0.106 0.234 529 Q C 1.454 177.419 176.000 -0.060 0.000 1.081 529 Q CA 2.773 58.530 55.803 -0.076 0.000 0.940 529 Q CB -0.733 27.972 28.738 -0.055 0.000 1.032 529 Q HN -0.124 8.092 8.270 -0.090 0.000 0.478 530 R N -3.275 117.201 120.500 -0.041 0.000 2.515 530 R HA 0.171 4.488 4.340 -0.038 0.000 0.294 530 R C -0.478 175.799 176.300 -0.039 0.000 1.021 530 R CA -1.782 54.301 56.100 -0.029 0.000 1.081 530 R CB -1.091 29.208 30.300 -0.002 0.000 1.263 530 R HN 0.029 8.278 8.270 -0.035 0.000 0.557 531 D N -0.384 119.961 120.400 -0.092 0.000 2.085 531 D HA -0.083 4.426 4.640 -0.219 0.000 0.199 531 D C 0.334 176.540 176.300 -0.158 0.000 0.981 531 D CA 2.864 56.751 54.000 -0.188 0.000 0.834 531 D CB 0.970 41.632 40.800 -0.230 0.000 0.992 531 D HN -0.227 7.870 8.370 -0.085 0.223 0.457 532 K N -0.370 119.960 120.400 -0.116 0.000 2.351 532 K HA 0.150 4.621 4.320 -0.088 -0.203 0.287 532 K C -0.481 176.077 176.600 -0.069 0.000 1.068 532 K CA 0.033 56.269 56.287 -0.086 0.000 0.998 532 K CB -1.870 30.587 32.500 -0.072 0.000 0.968 532 K HN -0.664 7.518 8.250 -0.113 0.000 0.464 533 V N 6.012 125.885 119.914 -0.069 0.000 6.802 533 V HA 0.189 4.270 4.120 -0.065 0.000 0.292 533 V C -0.633 175.390 176.094 -0.117 0.000 1.681 533 V CA -2.498 59.758 62.300 -0.073 0.000 0.630 533 V CB 2.859 34.654 31.823 -0.047 0.000 1.595 533 V HN 0.354 8.501 8.190 -0.071 0.000 0.370 534 S N 0.211 115.794 115.700 -0.195 0.000 2.378 534 S HA -0.291 3.920 4.470 -0.432 0.000 0.229 534 S C 0.979 175.321 174.600 -0.431 0.000 1.052 534 S CA 2.521 60.455 58.200 -0.444 0.000 1.084 534 S CB 0.013 62.874 63.200 -0.564 0.000 0.950 534 S HN 0.176 8.398 8.310 -0.147 0.000 0.440 535 S N -2.036 113.551 115.700 -0.188 0.000 2.998 535 S HA -0.040 4.509 4.470 0.133 0.000 0.208 535 S C -0.599 174.012 174.600 0.017 0.000 0.876 535 S CA 1.530 59.753 58.200 0.038 0.000 0.836 535 S CB 0.451 63.751 63.200 0.167 0.000 0.817 535 S HN -0.280 7.928 8.310 -0.170 0.000 0.631 536 K N -2.012 118.390 120.400 0.002 0.000 3.149 536 K HA 0.121 4.423 4.320 -0.030 0.000 0.270 536 K C -1.453 175.112 176.600 -0.058 0.000 1.757 536 K CA 0.738 57.011 56.287 -0.022 0.000 1.163 536 K CB 0.964 33.459 32.500 -0.009 0.000 2.516 536 K HN -0.245 8.011 8.250 0.009 0.000 0.565 537 N N 0.488 119.145 118.700 -0.072 0.000 2.920 537 N HA 0.398 5.231 4.740 -0.255 -0.247 0.310 537 N C -0.627 174.890 175.510 0.012 0.000 1.384 537 N CA -1.410 51.531 53.050 -0.181 0.000 1.083 537 N CB -0.935 37.391 38.487 -0.269 0.000 1.389 537 N HN 0.270 8.624 8.380 -0.043 0.000 0.521 538 S N -1.250 114.525 115.700 0.125 0.000 2.593 538 S HA 0.496 5.333 4.470 0.341 -0.162 0.297 538 S C -0.566 174.199 174.600 0.274 0.000 1.112 538 S CA -1.298 57.047 58.200 0.242 0.000 1.043 538 S CB 3.020 66.295 63.200 0.124 0.000 1.054 538 S HN -0.774 7.497 8.310 0.034 0.059 0.516 539 L N -1.731 119.595 121.223 0.172 0.000 2.784 539 L HA 0.506 4.950 4.340 0.047 -0.076 0.241 539 L C -2.032 174.825 176.870 -0.021 0.000 1.352 539 L CA -1.154 53.693 54.840 0.011 0.000 0.911 539 L CB -1.874 40.057 42.059 -0.215 0.000 1.227 539 L HN -0.036 8.293 8.230 0.164 0.000 0.501 540 E N 0.000 120.208 120.200 0.013 0.000 2.725 540 E HA 0.000 4.370 4.350 0.033 0.000 0.291 540 E CA 0.000 56.433 56.400 0.055 0.000 0.976 540 E CB 0.000 29.770 29.700 0.117 0.000 0.812 540 E HN 0.000 8.299 8.360 0.010 0.067 0.440