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 7hsc_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 4.471 4.470 0.002 0.000 0.327 383 S C 0.000 174.601 174.600 0.001 0.000 1.055 383 S CA 0.000 58.201 58.200 0.002 0.000 1.107 383 S CB 0.000 63.201 63.200 0.001 0.000 0.593 384 E N 1.181 121.381 120.200 0.001 0.000 2.072 384 E HA -0.157 4.193 4.350 0.001 0.000 0.191 384 E C -0.402 176.198 176.600 0.001 0.000 0.985 384 E CA 0.951 57.352 56.400 0.001 0.000 0.801 384 E CB 0.279 29.979 29.700 0.001 0.000 0.750 384 E HN 0.211 8.572 8.360 0.001 0.000 0.452 385 N N -2.123 116.578 118.700 0.001 0.000 2.452 385 N HA -0.081 4.660 4.740 0.001 0.000 0.266 385 N C -0.212 175.299 175.510 0.001 0.000 1.209 385 N CA -0.848 52.203 53.050 0.001 0.000 0.929 385 N CB 0.124 38.612 38.487 0.001 0.000 1.063 385 N HN -0.305 8.076 8.380 0.001 0.000 0.472 386 V N -1.095 118.819 119.914 0.001 0.000 2.054 386 V HA 0.028 4.149 4.120 0.002 0.000 0.243 386 V C -0.443 175.652 176.094 0.002 0.000 1.480 386 V CA 0.044 62.345 62.300 0.002 0.000 1.440 386 V CB -2.435 29.389 31.823 0.001 0.000 1.489 386 V HN 0.577 8.768 8.190 0.001 0.000 0.502 387 Q N 2.168 121.969 119.800 0.002 0.000 2.163 387 Q HA 0.146 4.487 4.340 0.002 0.000 0.267 387 Q C -0.849 175.152 176.000 0.003 0.000 0.833 387 Q CA -0.363 55.441 55.803 0.002 0.000 1.033 387 Q CB 0.918 29.658 28.738 0.002 0.000 1.318 387 Q HN -0.002 8.198 8.270 0.002 0.071 0.396 388 D N 2.697 123.099 120.400 0.003 0.000 2.517 388 D HA 0.196 4.838 4.640 0.003 0.000 0.220 388 D C -0.646 175.657 176.300 0.004 0.000 1.158 388 D CA 0.836 54.838 54.000 0.003 0.000 0.992 388 D CB -0.744 40.058 40.800 0.003 0.000 1.058 388 D HN 0.142 8.514 8.370 0.002 0.000 0.516 389 L N -0.620 120.605 121.223 0.004 0.000 2.472 389 L HA 0.408 4.750 4.340 0.004 0.000 0.260 389 L C -1.294 175.578 176.870 0.004 0.000 0.963 389 L CA 0.117 54.960 54.840 0.004 0.000 0.829 389 L CB 1.559 43.620 42.059 0.004 0.000 1.348 389 L HN -0.514 7.718 8.230 0.003 0.000 0.408 390 L N 2.765 123.992 121.223 0.005 0.000 2.294 390 L HA 0.339 4.682 4.340 0.005 0.000 0.283 390 L C -0.041 176.832 176.870 0.006 0.000 1.015 390 L CA -0.353 54.490 54.840 0.006 0.000 0.831 390 L CB 0.737 42.800 42.059 0.007 0.000 1.217 390 L HN 0.205 8.438 8.230 0.005 0.000 0.420 391 L N 7.524 128.751 121.223 0.005 0.000 2.437 391 L HA 0.208 4.551 4.340 0.005 0.000 0.243 391 L C -0.642 176.231 176.870 0.006 0.000 1.346 391 L CA -0.134 54.709 54.840 0.005 0.000 1.233 391 L CB -1.682 40.380 42.059 0.004 0.000 1.436 391 L HN 0.438 8.671 8.230 0.005 0.000 0.416 392 L N 0.767 121.994 121.223 0.007 0.000 2.505 392 L HA 0.225 4.569 4.340 0.008 0.000 0.259 392 L C -0.676 176.199 176.870 0.009 0.000 0.952 392 L CA -0.532 54.312 54.840 0.008 0.000 0.840 392 L CB 3.784 45.848 42.059 0.009 0.000 1.358 392 L HN -0.494 7.672 8.230 0.007 0.068 0.409 393 D N 4.864 125.270 120.400 0.010 0.000 2.551 393 D HA 0.142 4.788 4.640 0.010 0.000 0.223 393 D C -1.387 174.921 176.300 0.013 0.000 1.144 393 D CA 0.361 54.368 54.000 0.011 0.000 1.025 393 D CB -0.726 40.080 40.800 0.010 0.000 1.085 393 D HN 0.263 8.639 8.370 0.009 0.000 0.506 394 V N -2.585 117.337 119.914 0.014 0.000 2.547 394 V HA 0.835 5.183 4.120 0.018 -0.217 0.299 394 V C -0.173 175.932 176.094 0.018 0.000 1.040 394 V CA -3.191 59.119 62.300 0.016 0.000 0.913 394 V CB 2.264 34.097 31.823 0.015 0.000 0.992 394 V HN -0.380 7.776 8.190 0.012 0.041 0.449 395 T N 6.357 120.925 114.554 0.023 0.000 2.845 395 T HA 0.494 4.857 4.350 0.021 0.000 0.288 395 T C -0.403 174.313 174.700 0.025 0.000 0.980 395 T CA -3.233 58.882 62.100 0.025 0.000 1.071 395 T CB 1.075 69.962 68.868 0.033 0.000 0.941 395 T HN 0.059 8.314 8.240 0.025 0.000 0.487 396 P HA -0.076 4.356 4.420 0.021 0.000 0.218 396 P C -0.889 176.428 177.300 0.028 0.000 1.149 396 P CA 1.685 64.799 63.100 0.023 0.000 0.817 396 P CB 0.333 32.044 31.700 0.020 0.000 0.785 397 L N -1.577 119.666 121.223 0.034 0.000 2.331 397 L HA 0.228 4.591 4.340 0.039 0.000 0.268 397 L C -1.926 174.972 176.870 0.047 0.000 1.015 397 L CA -2.044 52.821 54.840 0.042 0.000 0.807 397 L CB 2.036 44.122 42.059 0.046 0.000 1.293 397 L HN -0.299 7.911 8.230 0.034 0.041 0.451 398 S N 1.927 117.657 115.700 0.049 0.000 2.410 398 S HA 0.060 4.657 4.470 0.039 -0.104 0.304 398 S C -1.222 173.423 174.600 0.076 0.000 1.095 398 S CA -0.360 57.867 58.200 0.046 0.000 1.089 398 S CB 0.183 63.400 63.200 0.028 0.000 0.968 398 S HN 0.132 8.473 8.310 0.051 0.000 0.480 399 L N 5.593 126.879 121.223 0.104 0.000 2.276 399 L HA 0.026 4.472 4.340 0.177 0.000 0.286 399 L C -0.621 176.415 176.870 0.277 0.000 1.061 399 L CA -0.615 54.344 54.840 0.199 0.000 0.807 399 L CB 0.129 42.333 42.059 0.243 0.000 1.177 399 L HN 0.318 8.601 8.230 0.087 0.000 0.429 400 G N 1.808 110.809 108.800 0.334 0.000 3.183 400 G HA2 0.801 4.953 3.960 0.321 0.000 0.247 400 G HA3 0.801 5.008 3.960 0.201 -0.126 0.247 400 G C -2.547 172.656 174.900 0.504 0.000 1.211 400 G CA -1.067 44.266 45.100 0.389 0.000 0.835 400 G HN 0.042 8.507 8.290 0.292 0.000 0.604 401 I N -5.843 114.959 120.570 0.386 0.000 2.533 401 I HA 0.654 5.077 4.170 0.230 -0.115 0.290 401 I C -1.687 174.490 176.117 0.101 0.000 1.056 401 I CA -1.576 59.871 61.300 0.246 0.000 1.057 401 I CB 3.967 42.084 38.000 0.194 0.000 1.240 401 I HN -0.233 8.172 8.210 0.326 0.000 0.423 402 E N 6.451 126.658 120.200 0.011 0.000 2.223 402 E HA 0.130 4.399 4.350 -0.185 -0.030 0.282 402 E C -1.012 175.525 176.600 -0.105 0.000 1.046 402 E CA -0.706 55.598 56.400 -0.161 0.000 0.857 402 E CB 1.544 30.972 29.700 -0.453 0.000 1.055 402 E HN 0.433 8.848 8.360 0.091 0.000 0.409 403 T N 4.864 119.366 114.554 -0.087 0.000 2.548 403 T HA 0.410 4.685 4.350 -0.126 0.000 0.214 403 T C 1.359 176.022 174.700 -0.061 0.000 0.873 403 T CA -1.775 60.277 62.100 -0.080 0.000 1.180 403 T CB 1.861 70.713 68.868 -0.026 0.000 1.960 403 T HN 0.227 8.378 8.240 -0.072 0.045 0.505 404 A N 4.205 127.011 122.820 -0.023 0.000 1.882 404 A HA -0.258 4.160 4.320 -0.045 -0.126 0.220 404 A C 1.096 178.653 177.584 -0.045 0.000 1.253 404 A CA 2.726 54.748 52.037 -0.025 0.000 0.664 404 A CB -0.574 18.442 19.000 0.026 0.000 0.838 404 A HN 0.406 8.568 8.150 0.019 0.000 0.460 405 G N -3.673 105.107 108.800 -0.034 0.000 4.291 405 G HA2 0.134 4.064 3.960 -0.050 0.000 0.304 405 G HA3 0.134 4.073 3.960 -0.035 0.000 0.304 405 G C 0.234 175.096 174.900 -0.062 0.000 1.264 405 G CA -1.120 43.953 45.100 -0.045 0.000 1.039 405 G HN -0.072 8.208 8.290 -0.015 0.000 0.578 406 G N 1.212 109.960 108.800 -0.086 0.000 2.198 406 G HA2 -0.302 3.799 3.960 -0.172 0.000 0.260 406 G HA3 -0.302 3.564 3.960 -0.157 0.000 0.260 406 G C -1.315 173.472 174.900 -0.188 0.000 1.025 406 G CA 0.547 45.556 45.100 -0.151 0.000 0.769 406 G HN 0.080 8.157 8.290 -0.076 0.168 0.507 407 V N -8.178 111.671 119.914 -0.110 0.000 2.881 407 V HA 0.494 4.541 4.120 -0.123 0.000 0.316 407 V C -1.524 174.553 176.094 -0.029 0.000 1.070 407 V CA -4.017 58.236 62.300 -0.080 0.000 0.976 407 V CB 2.231 34.032 31.823 -0.037 0.000 1.038 407 V HN -0.975 7.174 8.190 -0.069 0.000 0.446 408 M N 1.742 121.335 119.600 -0.011 0.000 2.227 408 M HA 0.561 5.219 4.480 0.062 -0.141 0.316 408 M C -0.874 175.488 176.300 0.103 0.000 1.144 408 M CA -1.256 54.073 55.300 0.049 0.000 1.121 408 M CB 1.747 34.365 32.600 0.030 0.000 1.440 408 M HN -0.081 8.252 8.290 -0.037 -0.066 0.473 409 T N 3.964 118.611 114.554 0.155 0.000 3.109 409 T HA 0.190 4.569 4.350 0.048 0.000 0.311 409 T C -2.037 172.704 174.700 0.068 0.000 1.011 409 T CA -0.058 62.118 62.100 0.127 0.000 1.026 409 T CB 2.245 71.253 68.868 0.234 0.000 1.047 409 T HN -0.065 8.279 8.240 0.172 0.000 0.448 410 V N 6.913 126.823 119.914 -0.007 0.000 2.350 410 V HA 0.224 4.267 4.120 -0.129 0.000 0.285 410 V C -0.461 175.570 176.094 -0.105 0.000 1.014 410 V CA -1.035 61.223 62.300 -0.070 0.000 0.831 410 V CB 1.148 32.955 31.823 -0.026 0.000 1.000 410 V HN 0.336 8.519 8.190 -0.013 0.000 0.433 411 L N 4.631 125.735 121.223 -0.197 0.000 2.446 411 L HA 0.184 4.449 4.340 -0.126 0.000 0.219 411 L C -0.089 176.675 176.870 -0.176 0.000 1.116 411 L CA 0.727 55.450 54.840 -0.196 0.000 0.844 411 L CB 0.119 42.021 42.059 -0.262 0.000 0.970 411 L HN 0.138 8.193 8.230 -0.292 0.000 0.457 412 I N -2.506 117.951 120.570 -0.187 0.000 3.747 412 I HA -0.051 4.075 4.170 -0.074 0.000 0.250 412 I C -0.881 175.210 176.117 -0.044 0.000 1.364 412 I CA -1.194 60.050 61.300 -0.094 0.000 0.808 412 I CB 0.762 38.717 38.000 -0.074 0.000 1.706 412 I HN -0.496 7.521 8.210 -0.225 0.058 0.795 413 K N -2.353 118.039 120.400 -0.013 0.000 2.579 413 K HA 0.226 4.546 4.320 0.000 0.000 0.284 413 K C -2.218 174.391 176.600 0.015 0.000 0.990 413 K CA -1.600 54.687 56.287 0.001 0.000 0.880 413 K CB 2.420 34.919 32.500 -0.002 0.000 1.488 413 K HN -0.198 8.050 8.250 -0.003 0.000 0.425 414 R N 0.472 120.984 120.500 0.019 0.000 2.438 414 R HA -0.116 4.241 4.340 0.028 0.000 0.287 414 R C -0.230 176.082 176.300 0.020 0.000 1.077 414 R CA 0.956 57.071 56.100 0.024 0.000 1.034 414 R CB 0.233 30.549 30.300 0.027 0.000 0.993 414 R HN 0.219 8.500 8.270 0.017 0.000 0.459 415 N N 1.329 120.042 118.700 0.021 0.000 2.708 415 N HA -0.452 4.428 4.740 0.019 -0.129 0.255 415 N C -1.527 173.993 175.510 0.017 0.000 1.046 415 N CA 1.244 54.305 53.050 0.018 0.000 0.715 415 N CB -1.084 37.412 38.487 0.015 0.000 0.895 415 N HN 0.277 8.570 8.380 0.024 0.102 0.545 416 T N 0.013 114.579 114.554 0.020 0.000 2.780 416 T HA 0.064 4.422 4.350 0.014 0.000 0.294 416 T C 0.125 174.837 174.700 0.019 0.000 0.949 416 T CA -0.312 61.799 62.100 0.019 0.000 1.074 416 T CB 1.008 69.889 68.868 0.022 0.000 0.910 416 T HN -0.659 7.595 8.240 0.023 0.000 0.501 417 T N 11.697 126.261 114.554 0.016 0.000 3.162 417 T HA -0.095 4.435 4.350 0.016 -0.171 0.264 417 T C -0.270 174.442 174.700 0.020 0.000 0.959 417 T CA 1.085 63.194 62.100 0.016 0.000 1.118 417 T CB -1.181 67.695 68.868 0.013 0.000 0.979 417 T HN 0.302 8.550 8.240 0.014 0.000 0.679 418 I N -0.142 120.442 120.570 0.024 0.000 2.720 418 I HA 0.302 4.492 4.170 0.033 0.000 0.287 418 I C -1.190 174.941 176.117 0.022 0.000 1.090 418 I CA -3.143 58.174 61.300 0.028 0.000 1.384 418 I CB -0.215 37.805 38.000 0.034 0.000 1.420 418 I HN -0.488 7.713 8.210 0.022 0.022 0.575 419 P HA 0.125 4.665 4.420 0.033 -0.100 0.271 419 P C -1.647 175.672 177.300 0.031 0.000 1.218 419 P CA -0.222 62.894 63.100 0.027 0.000 0.780 419 P CB 0.872 32.584 31.700 0.021 0.000 0.901 420 T N 2.290 116.870 114.554 0.043 0.000 3.193 420 T HA 0.158 4.529 4.350 0.035 0.000 0.332 420 T C -1.658 173.080 174.700 0.064 0.000 1.208 420 T CA -0.699 61.428 62.100 0.045 0.000 1.080 420 T CB 2.611 71.502 68.868 0.039 0.000 1.180 420 T HN 0.186 8.456 8.240 0.049 0.000 0.469 421 K N 8.971 129.405 120.400 0.056 0.000 2.334 421 K HA 0.508 5.122 4.320 0.102 -0.233 0.265 421 K C -0.607 176.031 176.600 0.064 0.000 1.039 421 K CA -1.112 55.218 56.287 0.073 0.000 0.920 421 K CB 0.583 33.118 32.500 0.059 0.000 1.160 421 K HN 0.386 8.661 8.250 0.042 0.000 0.451 422 Q N 6.288 126.136 119.800 0.080 0.000 2.248 422 Q HA 0.307 4.663 4.340 0.028 0.000 0.263 422 Q C -1.795 174.253 176.000 0.080 0.000 1.007 422 Q CA -0.549 55.278 55.803 0.040 0.000 0.877 422 Q CB 4.141 32.856 28.738 -0.038 0.000 1.315 422 Q HN 0.332 8.679 8.270 0.128 0.000 0.454 423 T N -1.122 113.465 114.554 0.056 0.000 2.930 423 T HA 0.250 4.685 4.350 0.142 0.000 0.313 423 T C -0.994 173.751 174.700 0.075 0.000 1.019 423 T CA -0.996 61.158 62.100 0.091 0.000 1.004 423 T CB 0.465 69.379 68.868 0.076 0.000 0.987 423 T HN 0.157 8.411 8.240 0.023 0.000 0.456 424 Q N 6.701 126.577 119.800 0.127 0.000 2.347 424 Q HA 0.281 4.648 4.340 0.045 0.000 0.262 424 Q C -1.013 175.115 176.000 0.214 0.000 0.980 424 Q CA -1.965 53.914 55.803 0.128 0.000 0.867 424 Q CB 1.769 30.596 28.738 0.149 0.000 1.242 424 Q HN -0.002 8.379 8.270 0.184 0.000 0.453 425 T N 10.389 125.008 114.554 0.108 0.000 2.739 425 T HA 0.022 4.624 4.350 0.189 -0.139 0.298 425 T C -0.899 173.860 174.700 0.099 0.000 0.929 425 T CA 0.927 63.103 62.100 0.127 0.000 1.014 425 T CB -0.540 68.364 68.868 0.061 0.000 0.914 425 T HN 0.452 8.719 8.240 0.045 0.000 0.509 426 F N 7.432 127.399 119.950 0.028 0.000 2.378 426 F HA 0.217 4.841 4.527 0.016 -0.088 0.325 426 F C -0.090 175.720 175.800 0.016 0.000 1.097 426 F CA 0.136 58.149 58.000 0.021 0.000 1.079 426 F CB 2.011 41.025 39.000 0.024 0.000 1.240 426 F HN 0.907 9.368 8.300 0.428 0.096 0.519 427 T N -0.018 114.649 114.554 0.187 0.000 2.849 427 T HA 0.436 4.925 4.350 0.101 -0.078 0.272 427 T C -0.561 174.215 174.700 0.126 0.000 1.046 427 T CA -2.037 60.131 62.100 0.114 0.000 0.983 427 T CB 1.574 70.472 68.868 0.049 0.000 1.721 427 T HN 0.745 8.961 8.240 0.204 0.146 0.594 428 T N -2.770 111.836 114.554 0.088 0.000 2.901 428 T HA 0.337 4.757 4.350 0.117 0.000 0.293 428 T C -1.284 173.480 174.700 0.107 0.000 1.084 428 T CA -1.914 60.245 62.100 0.099 0.000 1.008 428 T CB 2.742 71.652 68.868 0.069 0.000 1.170 428 T HN -0.400 7.876 8.240 0.059 0.000 0.509 429 Y N 1.873 122.183 120.300 0.016 0.000 2.239 429 Y HA -0.061 4.496 4.550 0.012 0.000 0.293 429 Y C -0.831 175.073 175.900 0.006 0.000 1.126 429 Y CA 2.413 60.520 58.100 0.010 0.000 1.128 429 Y CB 0.448 38.912 38.460 0.007 0.000 1.066 429 Y HN 0.206 8.622 8.280 0.228 0.000 0.516 430 S N -0.345 115.492 115.700 0.229 0.000 2.593 430 S HA -0.001 4.557 4.470 0.146 0.000 0.269 430 S C -1.502 173.128 174.600 0.051 0.000 1.334 430 S CA 0.228 58.508 58.200 0.133 0.000 1.015 430 S CB 0.738 64.007 63.200 0.114 0.000 0.912 430 S HN -0.606 7.842 8.310 0.230 0.000 0.541 431 D N 1.655 122.073 120.400 0.029 0.000 2.358 431 D HA -0.309 4.429 4.640 0.003 -0.096 0.258 431 D C -0.602 175.708 176.300 0.018 0.000 1.223 431 D CA 0.446 54.453 54.000 0.012 0.000 0.886 431 D CB -0.734 40.068 40.800 0.003 0.000 1.120 431 D HN 0.115 8.507 8.370 0.038 0.000 0.482 432 N N 2.896 121.606 118.700 0.016 0.000 2.454 432 N HA -0.577 4.338 4.740 0.014 -0.166 0.280 432 N C -1.455 174.068 175.510 0.021 0.000 1.515 432 N CA 1.459 54.519 53.050 0.016 0.000 0.892 432 N CB -1.319 37.175 38.487 0.012 0.000 0.892 432 N HN 0.016 8.403 8.380 0.011 0.000 0.475 433 Q N -1.177 118.636 119.800 0.022 0.000 2.432 433 Q HA -0.198 4.155 4.340 0.022 0.000 0.349 433 Q C -1.835 174.179 176.000 0.024 0.000 1.441 433 Q CA 0.494 56.310 55.803 0.022 0.000 0.926 433 Q CB -0.410 28.337 28.738 0.016 0.000 1.124 433 Q HN 0.356 8.639 8.270 0.022 0.000 0.331 434 P HA -0.009 4.427 4.420 0.027 0.000 0.285 434 P C -1.643 175.661 177.300 0.007 0.000 1.372 434 P CA -0.227 62.889 63.100 0.028 0.000 0.764 434 P CB 0.858 32.589 31.700 0.052 0.000 1.744 435 G N -2.645 106.152 108.800 -0.006 0.000 1.956 435 G HA2 -0.075 3.931 3.960 -0.025 0.000 0.189 435 G HA3 -0.075 3.870 3.960 -0.024 0.000 0.189 435 G C -1.659 173.207 174.900 -0.058 0.000 1.568 435 G CA -0.323 44.761 45.100 -0.027 0.000 1.002 435 G HN -0.121 8.689 8.290 0.000 -0.520 0.653 436 V N 0.172 120.031 119.914 -0.091 0.000 2.432 436 V HA 0.276 4.326 4.120 -0.118 0.000 0.275 436 V C -1.390 174.570 176.094 -0.223 0.000 1.043 436 V CA -1.831 60.379 62.300 -0.149 0.000 0.925 436 V CB 0.740 32.459 31.823 -0.173 0.000 0.985 436 V HN -0.273 7.868 8.190 -0.082 0.000 0.466 437 L N 7.796 128.899 121.223 -0.201 0.000 2.282 437 L HA 0.344 4.662 4.340 -0.241 -0.123 0.287 437 L C -0.973 175.732 176.870 -0.275 0.000 1.075 437 L CA -0.784 53.926 54.840 -0.217 0.000 0.839 437 L CB -0.478 41.503 42.059 -0.130 0.000 1.219 437 L HN 0.406 8.541 8.230 -0.158 0.000 0.434 438 I N 6.572 126.879 120.570 -0.439 0.000 2.396 438 I HA 0.176 4.134 4.170 -0.353 0.000 0.292 438 I C -1.453 174.535 176.117 -0.216 0.000 0.999 438 I CA -2.467 58.573 61.300 -0.435 0.000 1.310 438 I CB 0.013 37.596 38.000 -0.696 0.000 1.404 438 I HN 1.003 8.872 8.210 -0.568 0.000 0.496 439 Q N 4.622 124.368 119.800 -0.090 0.000 2.292 439 Q HA 0.430 4.806 4.340 0.060 0.000 0.270 439 Q C -1.684 174.391 176.000 0.124 0.000 1.024 439 Q CA -1.403 54.424 55.803 0.040 0.000 0.768 439 Q CB 3.238 32.008 28.738 0.053 0.000 1.250 439 Q HN -0.020 8.180 8.270 -0.116 0.000 0.447 440 V N 4.585 124.585 119.914 0.143 0.000 2.465 440 V HA 0.015 4.357 4.120 0.173 -0.119 0.279 440 V C -1.418 174.835 176.094 0.266 0.000 1.045 440 V CA 0.029 62.423 62.300 0.157 0.000 0.938 440 V CB 1.409 33.252 31.823 0.033 0.000 0.986 440 V HN 0.478 8.739 8.190 0.119 0.000 0.467 441 Y N 8.070 128.410 120.300 0.067 0.000 2.331 441 Y HA 0.268 5.014 4.550 0.044 -0.169 0.334 441 Y C -1.738 174.213 175.900 0.085 0.000 0.960 441 Y CA -1.805 56.332 58.100 0.061 0.000 1.130 441 Y CB 3.641 42.133 38.460 0.054 0.000 1.164 441 Y HN 0.231 8.713 8.280 0.336 0.000 0.458 442 E N 5.319 125.591 120.200 0.120 0.000 1.996 442 E HA 0.135 4.575 4.350 0.150 0.000 0.280 442 E C -0.816 175.848 176.600 0.106 0.000 1.092 442 E CA -0.678 55.787 56.400 0.109 0.000 0.862 442 E CB 0.346 30.080 29.700 0.057 0.000 1.066 442 E HN 0.731 8.969 8.360 -0.000 0.121 0.396 443 G N 5.701 114.582 108.800 0.135 0.000 2.479 443 G HA2 -0.275 3.804 3.960 0.093 0.000 0.686 443 G HA3 -0.275 3.847 3.960 0.119 -0.090 0.686 443 G C -1.927 173.063 174.900 0.150 0.000 1.295 443 G CA -0.489 44.685 45.100 0.123 0.000 0.922 443 G HN -0.438 7.944 8.290 0.154 0.000 0.582 444 E N -0.970 119.293 120.200 0.105 0.000 7.453 444 E HA -0.213 4.244 4.350 0.082 -0.058 0.233 444 E C -2.305 174.311 176.600 0.026 0.000 0.873 444 E CA 0.053 56.501 56.400 0.079 0.000 1.713 444 E CB 1.242 30.993 29.700 0.086 0.000 0.893 444 E HN 0.118 8.655 8.360 0.089 -0.124 0.270 445 R N 4.840 125.347 120.500 0.011 0.000 2.679 445 R HA -0.078 4.224 4.340 -0.064 0.000 0.268 445 R C 0.373 176.633 176.300 -0.068 0.000 1.044 445 R CA -0.749 55.327 56.100 -0.040 0.000 1.105 445 R CB 0.866 31.155 30.300 -0.019 0.000 0.989 445 R HN 0.330 8.620 8.270 0.033 0.000 0.447 446 A N 4.167 126.912 122.820 -0.125 0.000 2.500 446 A HA -0.262 4.006 4.320 -0.086 0.000 0.286 446 A C -0.065 177.478 177.584 -0.069 0.000 1.170 446 A CA 0.918 52.892 52.037 -0.105 0.000 0.951 446 A CB -0.955 17.959 19.000 -0.143 0.000 0.965 446 A HN 0.345 8.383 8.150 -0.187 0.000 0.551 447 M N 3.250 122.815 119.600 -0.058 0.000 2.101 447 M HA -0.371 4.128 4.480 -0.055 -0.052 0.355 447 M C 0.811 177.077 176.300 -0.056 0.000 0.971 447 M CA 1.603 56.869 55.300 -0.057 0.000 0.822 447 M CB -0.360 32.204 32.600 -0.060 0.000 1.627 447 M HN -0.032 8.200 8.290 -0.059 0.023 0.476 448 T N -3.953 110.558 114.554 -0.071 0.000 4.214 448 T HA -0.342 4.086 4.350 -0.110 -0.143 0.355 448 T C -1.050 173.640 174.700 -0.015 0.000 0.756 448 T CA 0.732 62.792 62.100 -0.066 0.000 2.003 448 T CB -1.875 66.955 68.868 -0.063 0.000 1.846 448 T HN -0.006 8.336 8.240 -0.085 -0.152 0.919 449 K N 2.654 123.058 120.400 0.006 0.000 2.049 449 K HA -0.103 4.233 4.320 0.027 0.000 0.214 449 K C -1.256 175.389 176.600 0.075 0.000 1.026 449 K CA 1.608 57.918 56.287 0.038 0.000 0.954 449 K CB 1.074 33.598 32.500 0.040 0.000 0.838 449 K HN 0.273 8.941 8.250 -0.008 -0.423 0.450 450 D N -6.486 113.993 120.400 0.132 0.000 3.497 450 D HA -0.067 4.837 4.640 0.359 -0.049 0.117 450 D C -2.200 174.197 176.300 0.162 0.000 0.804 450 D CA -0.040 54.080 54.000 0.199 0.000 2.053 450 D CB -1.537 39.339 40.800 0.126 0.000 0.634 450 D HN -0.196 8.370 8.370 0.132 -0.116 0.921 451 N N -0.198 118.648 118.700 0.244 0.000 2.669 451 N HA 0.095 4.880 4.740 0.074 0.000 0.306 451 N C -0.722 174.741 175.510 -0.079 0.000 1.352 451 N CA -0.167 52.957 53.050 0.124 0.000 0.886 451 N CB 2.382 40.992 38.487 0.205 0.000 1.107 451 N HN 0.306 9.351 8.380 0.466 -0.386 0.534 452 N N 0.600 119.226 118.700 -0.124 0.000 2.500 452 N HA 0.099 4.708 4.740 -0.219 0.000 0.236 452 N C -1.569 173.684 175.510 -0.428 0.000 1.022 452 N CA -0.090 52.828 53.050 -0.221 0.000 0.935 452 N CB 0.216 38.649 38.487 -0.091 0.000 1.147 452 N HN 0.007 8.379 8.380 -0.013 0.000 0.512 453 L N 6.625 127.428 121.223 -0.700 0.000 2.361 453 L HA 0.377 4.430 4.340 -0.789 -0.187 0.278 453 L C -1.070 175.649 176.870 -0.252 0.000 1.113 453 L CA 0.178 54.611 54.840 -0.679 0.000 0.849 453 L CB 0.498 42.157 42.059 -0.667 0.000 1.155 453 L HN -0.214 7.628 8.230 -0.647 0.000 0.452 454 L N 1.705 122.845 121.223 -0.139 0.000 2.513 454 L HA 0.374 4.677 4.340 -0.063 0.000 0.261 454 L C -0.669 176.192 176.870 -0.016 0.000 0.945 454 L CA -0.828 53.973 54.840 -0.064 0.000 0.848 454 L CB 1.701 43.726 42.059 -0.056 0.000 1.334 454 L HN 0.600 8.753 8.230 -0.128 0.000 0.407 455 G N 2.277 111.073 108.800 -0.007 0.000 3.185 455 G HA2 -0.335 3.620 3.960 -0.009 0.000 0.242 455 G HA3 -0.335 3.629 3.960 0.006 0.000 0.242 455 G C -1.075 173.860 174.900 0.059 0.000 1.754 455 G CA -0.202 44.905 45.100 0.012 0.000 1.225 455 G HN 0.113 8.391 8.290 -0.019 0.000 0.539 456 K N -0.208 120.263 120.400 0.119 0.000 7.548 456 K HA -0.482 4.101 4.320 0.182 -0.153 0.614 456 K C -1.368 175.385 176.600 0.255 0.000 2.594 456 K CA 1.151 57.534 56.287 0.160 0.000 1.990 456 K CB -0.798 31.748 32.500 0.077 0.000 2.036 456 K HN -0.208 8.110 8.250 0.113 0.000 0.281 457 F N -2.792 117.127 119.950 -0.051 0.000 2.678 457 F HA 0.387 4.890 4.527 -0.039 0.000 0.308 457 F C -2.928 172.843 175.800 -0.048 0.000 1.118 457 F CA -2.089 55.882 58.000 -0.049 0.000 0.959 457 F CB 2.621 41.587 39.000 -0.057 0.000 1.305 457 F HN 0.620 8.967 8.300 0.079 0.000 0.443 458 E N 3.164 123.359 120.200 -0.009 0.000 2.109 458 E HA 0.342 4.717 4.350 -0.218 -0.156 0.278 458 E C -1.541 175.030 176.600 -0.048 0.000 0.954 458 E CA -1.344 54.993 56.400 -0.105 0.000 0.779 458 E CB 1.967 31.641 29.700 -0.043 0.000 1.093 458 E HN 0.160 8.598 8.360 0.131 0.000 0.401 459 L N 8.916 130.048 121.223 -0.151 0.000 2.282 459 L HA 0.351 4.730 4.340 0.066 0.000 0.288 459 L C -2.227 174.621 176.870 -0.036 0.000 1.033 459 L CA -1.190 53.629 54.840 -0.034 0.000 0.807 459 L CB 1.390 43.417 42.059 -0.052 0.000 1.209 459 L HN 0.870 8.938 8.230 -0.272 0.000 0.423 460 T N -0.169 114.386 114.554 0.002 0.000 2.894 460 T HA 0.231 4.576 4.350 -0.009 0.000 0.309 460 T C -1.469 173.238 174.700 0.012 0.000 1.208 460 T CA -1.073 61.026 62.100 -0.001 0.000 1.016 460 T CB 2.449 71.314 68.868 -0.006 0.000 1.192 460 T HN 0.188 8.444 8.240 0.027 0.000 0.491 461 G N 2.142 110.949 108.800 0.010 0.000 2.743 461 G HA2 -0.180 3.787 3.960 0.012 0.000 0.192 461 G HA3 -0.180 3.790 3.960 0.017 0.000 0.192 461 G C -1.325 173.585 174.900 0.016 0.000 1.077 461 G CA -0.505 44.604 45.100 0.014 0.000 0.956 461 G HN 0.185 8.479 8.290 0.006 0.000 0.556 462 I N 0.190 120.768 120.570 0.015 0.000 2.532 462 I HA 0.292 4.708 4.170 0.021 -0.234 0.292 462 I C -1.003 175.125 176.117 0.018 0.000 1.014 462 I CA -4.728 56.583 61.300 0.018 0.000 1.340 462 I CB -0.448 37.563 38.000 0.019 0.000 1.422 462 I HN 0.010 8.227 8.210 0.012 0.000 0.528 463 P HA 0.319 4.749 4.420 0.016 0.000 0.270 463 P C -2.076 175.234 177.300 0.016 0.000 1.242 463 P CA -1.669 61.442 63.100 0.018 0.000 0.768 463 P CB -0.107 31.604 31.700 0.019 0.000 0.820 464 P HA -0.003 4.506 4.420 0.014 -0.080 0.277 464 P C -1.635 175.671 177.300 0.010 0.000 1.354 464 P CA -0.685 62.423 63.100 0.013 0.000 0.891 464 P CB -0.231 31.476 31.700 0.011 0.000 1.058 465 A N 5.680 128.506 122.820 0.010 0.000 2.387 465 A HA 0.376 4.699 4.320 0.005 0.000 0.303 465 A C -2.435 175.151 177.584 0.003 0.000 1.145 465 A CA -3.042 48.999 52.037 0.006 0.000 0.801 465 A CB 1.932 20.936 19.000 0.006 0.000 1.342 465 A HN -0.396 7.762 8.150 0.013 0.000 0.440 466 P HA 0.053 4.471 4.420 -0.004 0.000 0.238 466 P C -1.400 175.890 177.300 -0.016 0.000 1.794 466 P CA -0.946 62.150 63.100 -0.007 0.000 1.088 466 P CB -1.378 30.317 31.700 -0.008 0.000 1.923 467 R N 2.035 122.525 120.500 -0.017 0.000 1.282 467 R HA -0.586 3.876 4.340 -0.031 -0.141 0.415 467 R C 0.638 176.909 176.300 -0.049 0.000 1.333 467 R CA 0.417 56.494 56.100 -0.039 0.000 1.160 467 R CB -0.558 29.707 30.300 -0.058 0.000 3.395 467 R HN -0.105 8.105 8.270 -0.006 0.056 0.494 468 G N 2.552 111.321 108.800 -0.052 0.000 2.322 468 G HA2 -0.516 3.525 3.960 -0.035 0.000 0.264 468 G HA3 -0.516 3.408 3.960 -0.059 0.000 0.264 468 G C 0.188 175.077 174.900 -0.017 0.000 0.992 468 G CA 0.689 45.763 45.100 -0.042 0.000 0.624 468 G HN 0.198 8.458 8.290 -0.051 0.000 0.543 469 V N 1.372 121.279 119.914 -0.011 0.000 3.125 469 V HA 0.268 4.387 4.120 -0.000 0.000 0.249 469 V C -1.923 174.177 176.094 0.011 0.000 1.113 469 V CA -0.208 62.091 62.300 -0.001 0.000 1.106 469 V CB -0.358 31.462 31.823 -0.005 0.000 0.768 469 V HN -0.163 7.866 8.190 -0.017 0.151 0.468 470 P HA 0.122 4.555 4.420 0.022 0.000 0.267 470 P C -1.734 175.588 177.300 0.036 0.000 1.205 470 P CA 0.338 63.453 63.100 0.024 0.000 0.765 470 P CB 0.048 31.763 31.700 0.025 0.000 0.828 471 Q N -0.689 119.136 119.800 0.041 0.000 2.534 471 Q HA 0.272 4.656 4.340 0.073 0.000 0.290 471 Q C -1.947 174.092 176.000 0.065 0.000 0.991 471 Q CA -1.167 54.671 55.803 0.060 0.000 0.783 471 Q CB 4.139 32.910 28.738 0.055 0.000 1.470 471 Q HN -0.129 8.162 8.270 0.035 0.000 0.406 472 I N -6.128 114.498 120.570 0.094 0.000 2.607 472 I HA 0.695 5.091 4.170 0.075 -0.180 0.290 472 I C -2.306 173.895 176.117 0.140 0.000 1.129 472 I CA -2.018 59.338 61.300 0.093 0.000 1.042 472 I CB 3.458 41.492 38.000 0.056 0.000 1.242 472 I HN 0.990 9.164 8.210 0.122 0.109 0.421 473 E N 5.761 126.035 120.200 0.125 0.000 2.044 473 E HA 0.187 4.806 4.350 0.193 -0.153 0.282 473 E C -0.355 176.350 176.600 0.174 0.000 1.031 473 E CA -1.303 55.190 56.400 0.156 0.000 0.824 473 E CB 0.910 30.681 29.700 0.118 0.000 1.076 473 E HN 0.856 9.170 8.360 0.098 0.106 0.395 474 V N 9.851 129.904 119.914 0.232 0.000 2.352 474 V HA -0.005 4.225 4.120 0.184 0.000 0.253 474 V C -0.640 175.685 176.094 0.385 0.000 1.083 474 V CA -0.378 62.068 62.300 0.245 0.000 0.993 474 V CB -1.864 30.045 31.823 0.143 0.000 1.111 474 V HN 0.693 9.072 8.190 0.315 0.000 0.490 475 T N 10.980 125.718 114.554 0.307 0.000 2.806 475 T HA 0.336 5.018 4.350 0.295 -0.155 0.290 475 T C -1.259 173.667 174.700 0.377 0.000 0.966 475 T CA 0.819 63.097 62.100 0.297 0.000 1.060 475 T CB 1.093 70.062 68.868 0.169 0.000 0.927 475 T HN 0.842 9.128 8.240 0.231 0.092 0.485 476 F N 7.121 127.110 119.950 0.065 0.000 2.359 476 F HA 0.218 4.776 4.527 0.051 0.000 0.369 476 F C -1.941 173.878 175.800 0.033 0.000 1.084 476 F CA -1.094 56.937 58.000 0.052 0.000 1.096 476 F CB 1.711 40.748 39.000 0.061 0.000 1.335 476 F HN 1.061 9.491 8.300 0.401 0.111 0.457 477 D N 5.330 125.824 120.400 0.156 0.000 2.485 477 D HA 0.395 5.261 4.640 0.100 -0.166 0.229 477 D C -0.854 175.484 176.300 0.065 0.000 1.101 477 D CA -1.683 52.371 54.000 0.090 0.000 0.906 477 D CB 0.591 41.421 40.800 0.051 0.000 1.019 477 D HN 0.357 8.783 8.370 0.093 0.000 0.516 478 I N 5.873 126.494 120.570 0.085 0.000 2.428 478 I HA 0.113 4.469 4.170 0.050 -0.156 0.289 478 I C -0.410 175.729 176.117 0.037 0.000 1.019 478 I CA 0.175 61.513 61.300 0.065 0.000 1.351 478 I CB 1.277 39.332 38.000 0.091 0.000 1.412 478 I HN 0.769 8.935 8.210 0.102 0.106 0.513 479 D N 6.879 127.292 120.400 0.021 0.000 2.294 479 D HA 0.205 4.853 4.640 0.014 0.000 0.250 479 D C 0.916 177.225 176.300 0.015 0.000 1.058 479 D CA -0.382 53.626 54.000 0.013 0.000 0.950 479 D CB 2.809 43.610 40.800 0.002 0.000 1.158 479 D HN 0.646 8.908 8.370 0.016 0.118 0.453 480 A N 0.726 123.553 122.820 0.012 0.000 2.084 480 A HA -0.238 4.091 4.320 0.015 0.000 0.221 480 A C -0.179 177.411 177.584 0.010 0.000 1.161 480 A CA 2.202 54.246 52.037 0.012 0.000 0.653 480 A CB -0.327 18.678 19.000 0.009 0.000 0.802 480 A HN 0.331 8.487 8.150 0.010 0.000 0.457 481 N N -2.549 116.155 118.700 0.007 0.000 2.466 481 N HA -0.005 4.739 4.740 0.007 0.000 0.251 481 N C 0.204 175.718 175.510 0.008 0.000 1.164 481 N CA -0.513 52.541 53.050 0.006 0.000 0.888 481 N CB -0.731 37.757 38.487 0.001 0.000 1.177 481 N HN -0.395 7.935 8.380 0.006 0.054 0.498 482 G N -1.589 107.219 108.800 0.014 0.000 2.366 482 G HA2 -0.390 3.588 3.960 0.030 0.000 0.299 482 G HA3 -0.390 3.582 3.960 0.021 0.000 0.299 482 G C -1.082 173.827 174.900 0.015 0.000 1.020 482 G CA 0.735 45.847 45.100 0.021 0.000 1.026 482 G HN -0.369 7.823 8.290 0.016 0.107 0.512 483 I N 0.260 120.836 120.570 0.010 0.000 2.354 483 I HA 0.182 4.504 4.170 -0.009 -0.157 0.286 483 I C -1.486 174.627 176.117 -0.006 0.000 1.007 483 I CA -1.047 60.250 61.300 -0.005 0.000 1.167 483 I CB 1.970 39.963 38.000 -0.012 0.000 1.320 483 I HN -0.583 7.634 8.210 0.013 0.000 0.458 484 L N 8.858 130.070 121.223 -0.018 0.000 2.261 484 L HA 0.315 4.659 4.340 0.006 0.000 0.289 484 L C -2.074 174.741 176.870 -0.092 0.000 1.059 484 L CA -1.348 53.473 54.840 -0.032 0.000 0.816 484 L CB 0.979 43.026 42.059 -0.021 0.000 1.191 484 L HN 0.014 8.231 8.230 -0.022 0.000 0.431 485 N N 9.389 128.043 118.700 -0.078 0.000 2.555 485 N HA 0.163 5.004 4.740 -0.152 -0.192 0.244 485 N C -1.146 174.268 175.510 -0.159 0.000 1.114 485 N CA -0.272 52.708 53.050 -0.118 0.000 0.963 485 N CB -0.277 38.166 38.487 -0.073 0.000 1.276 485 N HN 0.384 8.745 8.380 -0.032 0.000 0.510 486 V N 5.080 124.828 119.914 -0.277 0.000 2.408 486 V HA 0.309 4.389 4.120 -0.305 -0.143 0.267 486 V C -0.996 174.928 176.094 -0.283 0.000 1.047 486 V CA -0.847 61.260 62.300 -0.321 0.000 0.937 486 V CB -1.035 30.588 31.823 -0.334 0.000 0.999 486 V HN 0.787 8.795 8.190 -0.303 0.000 0.472 487 S N 7.417 123.090 115.700 -0.045 0.000 2.669 487 S HA 0.526 5.132 4.470 -0.080 -0.183 0.315 487 S C -1.735 172.991 174.600 0.211 0.000 1.106 487 S CA -1.692 56.529 58.200 0.035 0.000 1.107 487 S CB 1.268 64.473 63.200 0.008 0.000 0.990 487 S HN 1.061 9.259 8.310 0.000 0.112 0.471 488 A N 8.828 131.879 122.820 0.385 0.000 2.354 488 A HA 0.386 4.993 4.320 0.167 -0.187 0.281 488 A C -1.513 176.159 177.584 0.148 0.000 1.174 488 A CA -1.487 50.683 52.037 0.222 0.000 0.828 488 A CB 0.990 20.040 19.000 0.084 0.000 1.099 488 A HN 0.355 8.846 8.150 0.568 0.000 0.516 489 V N 5.009 124.988 119.914 0.109 0.000 2.409 489 V HA 0.470 4.851 4.120 0.077 -0.214 0.291 489 V C -0.725 175.409 176.094 0.067 0.000 1.020 489 V CA -2.468 59.882 62.300 0.083 0.000 0.848 489 V CB 1.541 33.411 31.823 0.077 0.000 0.990 489 V HN 0.949 9.087 8.190 0.117 0.123 0.430 490 D N 9.440 129.872 120.400 0.054 0.000 2.508 490 D HA 0.201 5.032 4.640 0.047 -0.164 0.224 490 D C 0.538 176.863 176.300 0.042 0.000 1.171 490 D CA 0.591 54.618 54.000 0.044 0.000 1.006 490 D CB -1.101 39.720 40.800 0.035 0.000 1.073 490 D HN 0.761 9.056 8.370 0.054 0.106 0.513 491 K N 6.102 126.529 120.400 0.046 0.000 2.057 491 K HA -0.250 4.094 4.320 0.040 0.000 0.206 491 K C 1.555 178.174 176.600 0.032 0.000 1.050 491 K CA 2.822 59.134 56.287 0.041 0.000 0.935 491 K CB -0.063 32.465 32.500 0.047 0.000 0.715 491 K HN -0.164 8.088 8.250 0.053 0.029 0.439 492 S N -0.961 114.757 115.700 0.029 0.000 2.383 492 S HA -0.199 4.284 4.470 0.021 0.000 0.229 492 S C 1.159 175.771 174.600 0.021 0.000 1.030 492 S CA 2.698 60.912 58.200 0.023 0.000 1.002 492 S CB -0.330 62.883 63.200 0.021 0.000 0.829 492 S HN 0.231 8.561 8.310 0.033 0.000 0.467 493 T N 0.414 114.982 114.554 0.023 0.000 3.118 493 T HA 0.002 4.363 4.350 0.018 0.000 0.260 493 T C -0.105 174.608 174.700 0.022 0.000 1.139 493 T CA 1.052 63.164 62.100 0.021 0.000 1.085 493 T CB -0.053 68.828 68.868 0.022 0.000 0.934 493 T HN -0.448 7.783 8.240 0.026 0.024 0.518 494 G N 2.645 111.460 108.800 0.025 0.000 2.334 494 G HA2 -0.398 3.580 3.960 0.029 0.000 0.279 494 G HA3 -0.398 3.575 3.960 0.022 0.000 0.279 494 G C -1.602 173.313 174.900 0.026 0.000 0.918 494 G CA 0.740 45.855 45.100 0.025 0.000 1.314 494 G HN -0.633 7.456 8.290 0.027 0.217 0.463 495 K N 2.119 122.538 120.400 0.032 0.000 2.637 495 K HA 0.365 4.702 4.320 0.028 0.000 0.248 495 K C -2.520 174.106 176.600 0.044 0.000 0.971 495 K CA -1.269 55.038 56.287 0.033 0.000 0.858 495 K CB 2.658 35.175 32.500 0.030 0.000 1.170 495 K HN -0.492 7.778 8.250 0.035 0.000 0.443 496 E N 3.908 124.134 120.200 0.044 0.000 2.288 496 E HA 0.865 5.495 4.350 0.081 -0.232 0.268 496 E C -1.355 175.277 176.600 0.054 0.000 0.885 496 E CA -2.326 54.109 56.400 0.059 0.000 0.767 496 E CB 3.260 32.990 29.700 0.051 0.000 1.220 496 E HN 0.213 8.593 8.360 0.033 0.000 0.427 497 N N 0.916 119.671 118.700 0.091 0.000 2.258 497 N HA 0.370 5.113 4.740 0.005 0.000 0.299 497 N C -2.432 173.044 175.510 -0.058 0.000 1.047 497 N CA -0.680 52.403 53.050 0.055 0.000 0.814 497 N CB 3.341 41.898 38.487 0.118 0.000 1.413 497 N HN -0.118 8.346 8.380 0.141 0.000 0.478 498 K N 0.283 120.547 120.400 -0.227 0.000 2.426 498 K HA 0.877 4.999 4.320 -0.696 -0.220 0.251 498 K C -1.403 174.899 176.600 -0.497 0.000 0.941 498 K CA -1.901 54.123 56.287 -0.439 0.000 0.808 498 K CB 3.965 36.327 32.500 -0.230 0.000 1.265 498 K HN -0.103 8.058 8.250 -0.148 0.000 0.432 499 I N 2.866 123.034 120.570 -0.671 0.000 2.433 499 I HA 0.324 4.307 4.170 -0.311 0.000 0.292 499 I C -1.872 174.074 176.117 -0.286 0.000 1.001 499 I CA -1.447 59.587 61.300 -0.442 0.000 1.119 499 I CB 3.090 40.794 38.000 -0.494 0.000 1.289 499 I HN 0.562 8.235 8.210 -0.894 0.000 0.438 500 T N 10.604 125.050 114.554 -0.180 0.000 2.781 500 T HA 0.171 4.586 4.350 -0.128 -0.142 0.305 500 T C -0.833 173.808 174.700 -0.098 0.000 1.001 500 T CA 0.117 62.143 62.100 -0.124 0.000 0.950 500 T CB -0.275 68.539 68.868 -0.089 0.000 0.955 500 T HN 0.444 8.586 8.240 -0.163 0.000 0.471 501 I N 9.468 129.982 120.570 -0.093 0.000 2.322 501 I HA 0.046 4.177 4.170 -0.064 0.000 0.292 501 I C -0.684 175.406 176.117 -0.045 0.000 1.060 501 I CA -0.451 60.809 61.300 -0.067 0.000 1.309 501 I CB 0.175 38.136 38.000 -0.065 0.000 1.415 501 I HN 0.811 8.840 8.210 -0.109 0.116 0.492 502 T N 5.641 120.173 114.554 -0.038 0.000 2.780 502 T HA 0.080 4.415 4.350 -0.025 0.000 0.294 502 T C -0.079 174.608 174.700 -0.023 0.000 0.949 502 T CA -0.953 61.130 62.100 -0.027 0.000 1.074 502 T CB 1.164 70.017 68.868 -0.025 0.000 0.910 502 T HN 0.247 8.463 8.240 -0.041 0.000 0.501 503 N N 7.496 126.186 118.700 -0.016 0.000 3.050 503 N HA -0.035 4.694 4.740 -0.018 0.000 0.289 503 N C -0.902 174.600 175.510 -0.014 0.000 1.209 503 N CA -0.143 52.899 53.050 -0.014 0.000 1.154 503 N CB -1.222 37.262 38.487 -0.005 0.000 1.444 503 N HN 0.554 8.925 8.380 -0.014 0.000 0.529 504 D N 0.931 121.320 120.400 -0.018 0.000 2.431 504 D HA 0.154 4.786 4.640 -0.013 0.000 0.227 504 D C -0.021 176.268 176.300 -0.018 0.000 1.030 504 D CA 1.779 55.770 54.000 -0.016 0.000 0.897 504 D CB 1.816 42.606 40.800 -0.017 0.000 1.058 504 D HN -0.187 8.090 8.370 -0.021 0.080 0.500 505 K N 0.606 120.992 120.400 -0.023 0.000 2.655 505 K HA 0.323 4.630 4.320 -0.022 0.000 0.213 505 K C -1.008 175.572 176.600 -0.032 0.000 1.126 505 K CA -0.210 56.061 56.287 -0.026 0.000 1.076 505 K CB -0.423 32.060 32.500 -0.029 0.000 1.644 505 K HN 0.132 8.367 8.250 -0.025 0.000 0.523 506 R N -1.750 118.742 120.500 -0.014 0.000 2.310 506 R HA 0.093 4.430 4.340 -0.005 0.000 0.145 506 R C 0.880 177.177 176.300 -0.004 0.000 1.024 506 R CA -0.033 56.062 56.100 -0.007 0.000 0.753 506 R CB -1.196 29.100 30.300 -0.006 0.000 1.244 506 R HN 0.105 8.365 8.270 -0.016 0.000 0.544 507 L N -1.909 119.311 121.223 -0.004 0.000 2.054 507 L HA -0.253 4.221 4.340 0.000 -0.134 0.220 507 L C 0.926 177.799 176.870 0.006 0.000 1.081 507 L CA 1.095 55.936 54.840 0.001 0.000 0.780 507 L CB -0.690 41.371 42.059 0.003 0.000 0.893 507 L HN 0.135 8.360 8.230 -0.008 0.000 0.438 508 S N -1.515 114.189 115.700 0.007 0.000 3.366 508 S HA -0.542 3.934 4.470 0.009 0.000 0.625 508 S C 1.417 176.023 174.600 0.011 0.000 2.797 508 S CA 1.653 59.858 58.200 0.008 0.000 3.953 508 S CB -0.109 63.094 63.200 0.006 0.000 0.301 508 S HN -0.139 8.135 8.310 0.005 0.040 1.237 509 K N 1.928 122.334 120.400 0.010 0.000 2.074 509 K HA -0.295 4.033 4.320 0.012 0.000 0.209 509 K C 1.945 178.552 176.600 0.012 0.000 1.048 509 K CA 2.673 58.967 56.287 0.011 0.000 0.926 509 K CB -0.712 31.793 32.500 0.009 0.000 0.713 509 K HN 0.586 8.841 8.250 0.008 0.000 0.444 510 E N -0.343 119.864 120.200 0.011 0.000 2.021 510 E HA -0.172 4.186 4.350 0.013 0.000 0.189 510 E C 1.720 178.330 176.600 0.016 0.000 0.980 510 E CA 2.295 58.703 56.400 0.012 0.000 0.803 510 E CB -0.337 29.369 29.700 0.010 0.000 0.766 510 E HN -0.488 7.832 8.360 0.010 0.046 0.449 511 D N 0.712 121.121 120.400 0.016 0.000 2.117 511 D HA -0.208 4.446 4.640 0.022 0.000 0.197 511 D C 2.614 178.929 176.300 0.025 0.000 0.987 511 D CA 3.151 57.163 54.000 0.020 0.000 0.829 511 D CB -0.043 40.766 40.800 0.015 0.000 0.961 511 D HN -0.693 7.684 8.370 0.013 0.000 0.460 512 I N -0.570 120.014 120.570 0.023 0.000 2.163 512 I HA -0.493 3.697 4.170 0.033 0.000 0.240 512 I C 1.772 177.905 176.117 0.028 0.000 1.081 512 I CA 4.494 65.810 61.300 0.027 0.000 1.353 512 I CB 0.152 38.167 38.000 0.024 0.000 1.054 512 I HN -0.421 7.801 8.210 0.019 0.000 0.407 513 E N -0.611 119.603 120.200 0.023 0.000 2.085 513 E HA -0.389 3.975 4.350 0.023 0.000 0.194 513 E C 2.270 178.886 176.600 0.026 0.000 0.994 513 E CA 3.195 59.608 56.400 0.022 0.000 0.801 513 E CB -0.130 29.580 29.700 0.017 0.000 0.743 513 E HN -0.619 7.753 8.360 0.020 0.000 0.453 514 R N -3.083 117.433 120.500 0.027 0.000 2.062 514 R HA -0.200 4.158 4.340 0.030 0.000 0.229 514 R C 2.367 178.692 176.300 0.041 0.000 1.128 514 R CA 2.396 58.514 56.100 0.031 0.000 0.960 514 R CB -0.107 30.209 30.300 0.027 0.000 0.855 514 R HN -0.259 8.025 8.270 0.024 0.000 0.432 515 M N -1.266 118.359 119.600 0.043 0.000 2.171 515 M HA -0.127 4.387 4.480 0.056 0.000 0.260 515 M C 2.323 178.657 176.300 0.057 0.000 1.087 515 M CA 3.600 58.931 55.300 0.052 0.000 1.154 515 M CB 0.938 33.569 32.600 0.051 0.000 1.331 515 M HN 0.249 8.450 8.290 0.038 0.111 0.431 516 V N 0.031 119.976 119.914 0.052 0.000 2.667 516 V HA -0.393 3.761 4.120 0.058 0.000 0.252 516 V C 0.949 177.080 176.094 0.061 0.000 1.065 516 V CA 2.880 65.213 62.300 0.054 0.000 1.083 516 V CB -0.262 31.588 31.823 0.046 0.000 0.692 516 V HN -0.521 7.696 8.190 0.045 0.000 0.468 517 Q N -1.659 118.175 119.800 0.056 0.000 2.124 517 Q HA -0.323 4.049 4.340 0.053 0.000 0.202 517 Q C 1.356 177.411 176.000 0.092 0.000 0.977 517 Q CA 3.430 59.267 55.803 0.057 0.000 0.850 517 Q CB -0.208 28.552 28.738 0.037 0.000 0.901 517 Q HN -0.117 8.148 8.270 0.050 0.036 0.429 518 E N -4.058 116.212 120.200 0.117 0.000 2.307 518 E HA -0.047 4.481 4.350 0.297 0.000 0.195 518 E C 0.516 177.237 176.600 0.201 0.000 0.975 518 E CA 1.238 57.769 56.400 0.219 0.000 0.878 518 E CB 0.150 29.965 29.700 0.191 0.000 0.845 518 E HN -0.633 7.781 8.360 0.090 0.000 0.488 519 A N 0.054 122.936 122.820 0.104 0.000 2.889 519 A HA -0.210 4.115 4.320 0.008 0.000 0.200 519 A C 0.607 178.219 177.584 0.047 0.000 1.799 519 A CA 1.755 53.822 52.037 0.050 0.000 0.670 519 A CB 0.373 19.401 19.000 0.047 0.000 1.241 519 A HN 0.044 8.070 8.150 0.092 0.179 0.479 520 E N -1.662 118.565 120.200 0.045 0.000 2.114 520 E HA -0.483 3.879 4.350 0.020 0.000 0.199 520 E C 2.253 178.878 176.600 0.042 0.000 1.008 520 E CA 3.017 59.437 56.400 0.034 0.000 0.810 520 E CB -1.200 28.521 29.700 0.034 0.000 0.739 520 E HN 0.037 8.426 8.360 0.048 0.000 0.456 521 K N -0.017 120.421 120.400 0.064 0.000 1.969 521 K HA -0.313 4.042 4.320 0.058 0.000 0.216 521 K C 1.481 178.161 176.600 0.132 0.000 1.048 521 K CA 2.799 59.134 56.287 0.081 0.000 0.948 521 K CB -0.298 32.250 32.500 0.079 0.000 0.726 521 K HN -0.582 7.683 8.250 0.067 0.025 0.442 522 Y N -1.942 118.361 120.300 0.006 0.000 2.506 522 Y HA 0.030 4.581 4.550 0.002 0.000 0.333 522 Y C -0.532 175.371 175.900 0.005 0.000 1.177 522 Y CA -1.133 56.970 58.100 0.005 0.000 1.292 522 Y CB -1.267 37.197 38.460 0.006 0.000 1.124 522 Y HN -0.710 7.696 8.280 0.211 0.000 0.507 523 K N 0.708 121.078 120.400 -0.050 0.000 2.418 523 K HA 0.053 4.259 4.320 -0.190 0.000 0.208 523 K C 1.102 177.668 176.600 -0.056 0.000 1.261 523 K CA 0.655 56.879 56.287 -0.104 0.000 0.874 523 K CB 0.936 33.399 32.500 -0.062 0.000 1.451 523 K HN -0.238 7.902 8.250 0.034 0.131 0.466 524 A N -0.477 122.332 122.820 -0.019 0.000 2.019 524 A HA -0.196 4.107 4.320 -0.028 0.000 0.219 524 A C 2.156 179.741 177.584 0.002 0.000 1.164 524 A CA 3.035 55.063 52.037 -0.014 0.000 0.644 524 A CB -0.653 18.341 19.000 -0.011 0.000 0.805 524 A HN -0.321 7.827 8.150 -0.003 0.000 0.449 525 E N -1.896 118.325 120.200 0.034 0.000 2.158 525 E HA -0.265 4.118 4.350 0.056 0.000 0.191 525 E C 0.940 177.580 176.600 0.068 0.000 0.982 525 E CA 2.230 58.677 56.400 0.079 0.000 0.823 525 E CB -0.425 29.367 29.700 0.153 0.000 0.766 525 E HN -0.432 7.958 8.360 0.033 -0.011 0.468 526 D N -1.968 118.410 120.400 -0.037 0.000 2.280 526 D HA -0.221 4.360 4.640 -0.098 0.000 0.206 526 D C -0.446 175.827 176.300 -0.045 0.000 0.988 526 D CA 1.614 55.548 54.000 -0.109 0.000 0.886 526 D CB 0.250 40.906 40.800 -0.240 0.000 0.914 526 D HN -0.161 8.064 8.370 -0.075 0.100 0.473 527 E N -5.954 114.228 120.200 -0.030 0.000 2.792 527 E HA -0.324 4.189 4.350 -0.015 -0.172 0.237 527 E C -1.991 174.587 176.600 -0.037 0.000 1.201 527 E CA -0.101 56.286 56.400 -0.022 0.000 0.806 527 E CB -2.336 27.357 29.700 -0.011 0.000 1.161 527 E HN -0.662 7.532 8.360 -0.032 0.147 0.432 528 K N -2.846 117.529 120.400 -0.042 0.000 3.419 528 K HA -0.424 3.864 4.320 -0.053 0.000 0.272 528 K C 1.214 177.780 176.600 -0.057 0.000 0.973 528 K CA 0.750 57.005 56.287 -0.054 0.000 0.749 528 K CB -1.834 30.628 32.500 -0.064 0.000 1.403 528 K HN -0.124 8.000 8.250 -0.037 0.104 0.456 529 Q N -0.035 119.729 119.800 -0.060 0.000 2.321 529 Q HA -0.489 3.974 4.340 -0.087 -0.176 0.235 529 Q C -0.536 175.429 176.000 -0.058 0.000 1.087 529 Q CA 3.004 58.764 55.803 -0.073 0.000 0.964 529 Q CB -0.303 28.387 28.738 -0.080 0.000 1.009 529 Q HN -0.130 8.105 8.270 -0.058 0.000 0.509 530 R N -3.406 117.067 120.500 -0.046 0.000 2.652 530 R HA 0.198 4.519 4.340 -0.031 0.000 0.372 530 R C -1.023 175.265 176.300 -0.019 0.000 1.104 530 R CA -1.615 54.467 56.100 -0.029 0.000 1.072 530 R CB -1.274 29.012 30.300 -0.022 0.000 1.367 530 R HN 0.029 8.269 8.270 -0.049 0.000 0.577 531 D N -1.034 119.336 120.400 -0.049 0.000 2.117 531 D HA -0.195 4.382 4.640 -0.105 0.000 0.198 531 D C 0.757 176.996 176.300 -0.103 0.000 0.982 531 D CA 2.624 56.562 54.000 -0.104 0.000 0.828 531 D CB 0.789 41.509 40.800 -0.133 0.000 0.967 531 D HN -0.232 7.899 8.370 -0.051 0.209 0.464 532 K N 0.693 121.052 120.400 -0.068 0.000 2.219 532 K HA 0.263 4.741 4.320 -0.060 -0.194 0.280 532 K C -0.656 175.932 176.600 -0.019 0.000 1.104 532 K CA -1.551 54.707 56.287 -0.049 0.000 0.925 532 K CB -2.118 30.355 32.500 -0.045 0.000 1.261 532 K HN -0.697 7.516 8.250 -0.062 0.000 0.445 533 V N 5.288 125.201 119.914 -0.001 0.000 5.190 533 V HA 0.309 4.445 4.120 0.027 0.000 0.160 533 V C 0.193 176.327 176.094 0.066 0.000 0.952 533 V CA -1.436 60.886 62.300 0.036 0.000 1.434 533 V CB 1.590 33.449 31.823 0.060 0.000 2.359 533 V HN -0.288 7.858 8.190 -0.019 0.033 0.356 534 S N 0.062 115.831 115.700 0.115 0.000 2.303 534 S HA -0.043 4.537 4.470 0.184 0.000 0.207 534 S C 1.171 175.888 174.600 0.195 0.000 1.025 534 S CA 1.877 60.198 58.200 0.202 0.000 0.953 534 S CB 0.434 63.769 63.200 0.225 0.000 0.932 534 S HN -0.113 8.271 8.310 0.122 0.000 0.472 535 S N 0.122 115.908 115.700 0.143 0.000 2.577 535 S HA 0.178 4.579 4.470 -0.115 0.000 0.294 535 S C -1.448 173.140 174.600 -0.020 0.000 1.161 535 S CA -0.423 57.741 58.200 -0.059 0.000 1.143 535 S CB 0.349 63.386 63.200 -0.272 0.000 0.991 535 S HN 0.031 8.472 8.310 0.219 0.000 0.475 536 K N 3.951 124.332 120.400 -0.031 0.000 5.342 536 K HA -0.460 3.833 4.320 -0.045 0.000 0.263 536 K C -1.071 175.500 176.600 -0.048 0.000 0.748 536 K CA 2.534 58.797 56.287 -0.040 0.000 0.857 536 K CB -1.288 31.184 32.500 -0.046 0.000 0.775 536 K HN 0.372 8.603 8.250 -0.032 0.000 0.820 537 N N 0.849 119.514 118.700 -0.059 0.000 2.635 537 N HA 0.251 5.039 4.740 -0.196 -0.165 0.307 537 N C -1.102 174.443 175.510 0.058 0.000 1.433 537 N CA -1.098 51.862 53.050 -0.150 0.000 0.973 537 N CB 0.759 39.069 38.487 -0.294 0.000 1.304 537 N HN -0.246 8.115 8.380 -0.031 0.000 0.507 538 S N -1.418 114.389 115.700 0.178 0.000 2.462 538 S HA 0.357 5.200 4.470 0.342 -0.167 0.294 538 S C 0.243 175.031 174.600 0.314 0.000 1.144 538 S CA -1.418 56.951 58.200 0.282 0.000 1.088 538 S CB 2.178 65.498 63.200 0.199 0.000 1.009 538 S HN -0.628 7.747 8.310 0.109 0.000 0.484 539 L N -0.805 120.562 121.223 0.240 0.000 2.779 539 L HA 0.301 4.752 4.340 0.094 -0.054 0.239 539 L C -1.012 175.853 176.870 -0.008 0.000 1.245 539 L CA -0.306 54.557 54.840 0.037 0.000 1.064 539 L CB -1.301 40.617 42.059 -0.235 0.000 1.350 539 L HN 0.315 8.678 8.230 0.222 0.000 0.455 540 E N 0.000 120.231 120.200 0.051 0.000 2.725 540 E HA 0.000 4.317 4.350 -0.054 0.000 0.291 540 E CA 0.000 56.405 56.400 0.008 0.000 0.976 540 E CB 0.000 29.713 29.700 0.022 0.000 0.812 540 E HN 0.000 8.313 8.360 0.120 0.119 0.440