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 1ysx_1_A DATA FIRST_RESID 385 DATA SEQUENCE QNLIKQNCEL FEQLGEYKFQ NALLVRYTKK VPQVSTPTLV EVSRNLGKVG DATA SEQUENCE SKCCKHPEAK RMPCAEDYLS VVLNQLCVLH EKTPVSDRVT KCCTESLVNR DATA SEQUENCE RPCFSALEVD ETYVPKEFNA ETFTFHADIC TLSEKERQIK KQTALVELVK DATA SEQUENCE HKPKATKEQL KAVMDDFAAF VEKCCKADDK ETCFAEEGKK LVAASQAALG 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 385 Q HA 0.000 4.351 4.340 0.018 0.000 0.214 385 Q C 0.000 176.014 176.000 0.023 0.000 1.003 385 Q CA 0.000 55.814 55.803 0.018 0.000 1.022 385 Q CB 0.000 28.746 28.738 0.014 0.000 1.108 386 N N 2.092 120.807 118.700 0.024 0.000 2.184 386 N HA -0.217 4.539 4.740 0.027 0.000 0.190 386 N C 1.359 176.891 175.510 0.037 0.000 1.011 386 N CA 2.382 55.449 53.050 0.028 0.000 0.867 386 N CB -0.263 38.239 38.487 0.027 0.000 0.993 386 N HN 0.232 8.625 8.380 0.021 0.000 0.433 387 L N -1.164 120.082 121.223 0.038 0.000 2.137 387 L HA -0.340 4.032 4.340 0.052 0.000 0.213 387 L C 1.596 178.503 176.870 0.061 0.000 1.085 387 L CA 2.486 57.355 54.840 0.049 0.000 0.760 387 L CB -0.339 41.748 42.059 0.046 0.000 0.893 387 L HN -0.183 8.037 8.230 0.033 0.030 0.434 388 I N -3.062 117.537 120.570 0.048 0.000 2.333 388 I HA -0.325 3.883 4.170 0.064 0.000 0.246 388 I C 2.121 178.265 176.117 0.045 0.000 1.106 388 I CA 2.891 64.220 61.300 0.048 0.000 1.411 388 I CB -0.543 37.474 38.000 0.028 0.000 1.082 388 I HN 0.241 8.328 8.210 0.038 0.146 0.420 389 K N -0.120 120.303 120.400 0.039 0.000 2.097 389 K HA -0.367 3.970 4.320 0.027 0.000 0.205 389 K C 2.083 178.716 176.600 0.054 0.000 1.050 389 K CA 3.515 59.825 56.287 0.037 0.000 0.938 389 K CB -0.512 32.007 32.500 0.031 0.000 0.718 389 K HN -0.666 7.513 8.250 0.036 0.093 0.442 390 Q N -1.037 118.802 119.800 0.065 0.000 2.152 390 Q HA -0.361 4.209 4.340 0.071 -0.186 0.206 390 Q C 2.362 178.437 176.000 0.126 0.000 0.985 390 Q CA 3.929 59.782 55.803 0.083 0.000 0.863 390 Q CB -0.191 28.594 28.738 0.078 0.000 0.904 390 Q HN 0.371 8.675 8.270 0.058 0.000 0.422 391 N N -1.126 117.663 118.700 0.148 0.000 2.290 391 N HA -0.189 4.781 4.740 0.384 0.000 0.179 391 N C 2.015 177.574 175.510 0.081 0.000 1.016 391 N CA 3.310 56.504 53.050 0.240 0.000 0.871 391 N CB -0.249 38.422 38.487 0.305 0.000 0.987 391 N HN -0.582 7.856 8.380 0.119 0.014 0.431 392 C N 0.097 119.415 119.300 0.030 0.000 2.429 392 C HA -0.412 3.988 4.460 -0.099 0.000 0.277 392 C C 1.266 176.304 174.990 0.080 0.000 1.262 392 C CA 5.647 64.662 59.018 -0.005 0.000 1.733 392 C CB -0.290 27.443 27.740 -0.011 0.000 2.010 392 C HN -0.285 7.884 8.230 0.047 0.089 0.483 393 E N 0.270 120.515 120.200 0.074 0.000 2.107 393 E HA -0.236 4.152 4.350 0.064 0.000 0.191 393 E C 1.905 178.551 176.600 0.076 0.000 0.982 393 E CA 2.581 59.023 56.400 0.069 0.000 0.809 393 E CB -0.433 29.300 29.700 0.054 0.000 0.756 393 E HN 0.151 8.551 8.360 0.067 0.000 0.459 394 L N -0.398 120.895 121.223 0.118 0.000 2.109 394 L HA -0.222 4.184 4.340 0.110 0.000 0.207 394 L C 1.978 178.934 176.870 0.144 0.000 1.086 394 L CA 2.476 57.412 54.840 0.160 0.000 0.760 394 L CB -0.845 41.377 42.059 0.271 0.000 0.910 394 L HN -0.646 7.587 8.230 0.131 0.075 0.437 395 F N 1.151 121.009 119.950 -0.154 0.000 2.126 395 F HA -0.408 3.874 4.527 -0.408 0.000 0.299 395 F C 1.831 177.535 175.800 -0.161 0.000 1.096 395 F CA 3.440 61.193 58.000 -0.412 0.000 1.255 395 F CB 0.084 38.618 39.000 -0.777 0.000 0.997 395 F HN 0.473 8.723 8.300 0.096 0.108 0.479 396 E N -2.329 117.661 120.200 -0.350 0.000 2.158 396 E HA -0.326 3.548 4.350 -0.795 0.000 0.191 396 E C 1.806 178.263 176.600 -0.238 0.000 0.982 396 E CA 1.996 58.151 56.400 -0.408 0.000 0.823 396 E CB -0.266 29.375 29.700 -0.098 0.000 0.766 396 E HN -0.668 7.698 8.360 0.020 0.006 0.468 397 Q N -1.189 118.544 119.800 -0.112 0.000 2.124 397 Q HA -0.219 4.089 4.340 -0.053 0.000 0.202 397 Q C 1.416 177.380 176.000 -0.059 0.000 0.977 397 Q CA 2.516 58.287 55.803 -0.054 0.000 0.850 397 Q CB 0.235 28.974 28.738 0.002 0.000 0.901 397 Q HN -0.481 7.659 8.270 -0.068 0.089 0.429 398 L N -5.095 116.093 121.223 -0.060 0.000 2.276 398 L HA 0.093 4.426 4.340 -0.012 0.000 0.194 398 L C 0.472 177.287 176.870 -0.092 0.000 1.099 398 L CA 0.210 55.036 54.840 -0.024 0.000 0.800 398 L CB 1.581 43.683 42.059 0.071 0.000 0.994 398 L HN -0.154 8.038 8.230 -0.063 0.000 0.475 399 G N -2.851 105.829 108.800 -0.199 0.000 2.373 399 G HA2 -0.025 3.626 3.960 -0.505 0.000 0.250 399 G HA3 -0.025 3.861 3.960 -0.124 0.000 0.250 399 G C -2.214 172.537 174.900 -0.247 0.000 1.304 399 G CA -0.153 44.769 45.100 -0.297 0.000 0.948 399 G HN -0.772 7.403 8.290 -0.192 0.000 0.474 400 E N -1.778 118.413 120.200 -0.015 0.000 2.206 400 E HA -0.006 4.563 4.350 0.365 0.000 0.195 400 E C 1.155 177.900 176.600 0.241 0.000 0.935 400 E CA 1.824 58.353 56.400 0.215 0.000 0.875 400 E CB 0.583 30.418 29.700 0.224 0.000 0.841 400 E HN 0.276 8.632 8.360 -0.008 0.000 0.477 401 Y N -0.084 120.268 120.300 0.086 0.000 2.130 401 Y HA -0.271 4.326 4.550 0.078 0.000 0.287 401 Y C 1.310 177.257 175.900 0.078 0.000 1.124 401 Y CA 3.436 61.581 58.100 0.074 0.000 1.118 401 Y CB -0.007 38.481 38.460 0.047 0.000 0.994 401 Y HN 0.134 8.579 8.280 0.276 0.000 0.497 402 K N -1.899 118.678 120.400 0.294 0.000 2.044 402 K HA -0.472 3.944 4.320 0.159 0.000 0.210 402 K C 1.692 178.329 176.600 0.061 0.000 1.049 402 K CA 3.215 59.601 56.287 0.166 0.000 0.927 402 K CB -0.608 31.992 32.500 0.166 0.000 0.713 402 K HN 0.107 8.577 8.250 0.366 0.000 0.443 403 F N -2.423 117.520 119.950 -0.012 0.000 2.184 403 F HA -0.365 4.158 4.527 -0.007 0.000 0.301 403 F C 1.399 177.152 175.800 -0.079 0.000 1.076 403 F CA 2.802 60.797 58.000 -0.008 0.000 1.295 403 F CB -0.106 38.949 39.000 0.092 0.000 1.026 403 F HN -0.122 8.350 8.300 0.286 0.000 0.494 404 Q N -1.904 117.850 119.800 -0.076 0.000 2.123 404 Q HA -0.439 3.743 4.340 -0.263 0.000 0.199 404 Q C 2.019 177.835 176.000 -0.307 0.000 0.966 404 Q CA 3.252 58.915 55.803 -0.233 0.000 0.845 404 Q CB -0.240 28.364 28.738 -0.224 0.000 0.907 404 Q HN -0.132 8.010 8.270 0.023 0.141 0.439 405 N N -0.495 118.032 118.700 -0.288 0.000 2.137 405 N HA -0.378 4.224 4.740 -0.230 0.000 0.190 405 N C 1.455 176.845 175.510 -0.201 0.000 1.017 405 N CA 3.820 56.735 53.050 -0.224 0.000 0.859 405 N CB -0.225 38.178 38.487 -0.141 0.000 1.002 405 N HN -0.066 8.035 8.380 -0.277 0.113 0.428 406 A N -0.792 121.875 122.820 -0.254 0.000 1.861 406 A HA -0.085 4.130 4.320 -0.175 0.000 0.212 406 A C 1.959 179.361 177.584 -0.303 0.000 1.199 406 A CA 2.538 54.422 52.037 -0.256 0.000 0.613 406 A CB -0.399 18.426 19.000 -0.291 0.000 0.846 406 A HN -0.742 7.220 8.150 -0.287 0.016 0.446 407 L N -1.621 119.319 121.223 -0.472 0.000 2.127 407 L HA -0.337 3.744 4.340 -0.431 0.000 0.211 407 L C 2.308 178.919 176.870 -0.432 0.000 1.089 407 L CA 2.867 57.388 54.840 -0.533 0.000 0.757 407 L CB -1.038 40.579 42.059 -0.737 0.000 0.899 407 L HN -0.552 7.317 8.230 -0.601 0.000 0.434 408 L N -0.904 120.128 121.223 -0.318 0.000 1.970 408 L HA -0.358 3.878 4.340 -0.174 0.000 0.212 408 L C 2.510 179.334 176.870 -0.076 0.000 1.071 408 L CA 3.681 58.413 54.840 -0.180 0.000 0.751 408 L CB -0.368 41.597 42.059 -0.157 0.000 0.889 408 L HN 0.708 8.611 8.230 -0.328 0.131 0.432 409 V N -1.132 118.731 119.914 -0.084 0.000 2.469 409 V HA -0.426 3.681 4.120 -0.021 0.000 0.251 409 V C 2.177 178.269 176.094 -0.003 0.000 1.064 409 V CA 3.967 66.244 62.300 -0.039 0.000 1.066 409 V CB 0.083 31.876 31.823 -0.051 0.000 0.667 409 V HN -0.709 7.408 8.190 -0.123 0.000 0.461 410 R N -0.238 120.261 120.500 -0.002 0.000 2.062 410 R HA -0.258 4.108 4.340 0.044 0.000 0.226 410 R C 2.275 178.687 176.300 0.186 0.000 1.125 410 R CA 3.254 59.396 56.100 0.071 0.000 0.966 410 R CB -0.259 30.080 30.300 0.064 0.000 0.861 410 R HN -0.667 7.443 8.270 -0.063 0.123 0.433 411 Y N -1.283 118.979 120.300 -0.064 0.000 2.200 411 Y HA -0.215 4.301 4.550 -0.056 0.000 0.290 411 Y C 2.276 178.142 175.900 -0.055 0.000 1.137 411 Y CA 1.537 59.601 58.100 -0.060 0.000 1.163 411 Y CB -0.584 37.836 38.460 -0.066 0.000 0.988 411 Y HN 0.590 8.894 8.280 0.228 0.113 0.518 412 T N -1.162 113.463 114.554 0.120 0.000 2.652 412 T HA -0.428 3.941 4.350 0.032 0.000 0.267 412 T C 1.561 176.275 174.700 0.023 0.000 1.039 412 T CA 3.597 65.726 62.100 0.047 0.000 1.153 412 T CB -0.766 68.124 68.868 0.037 0.000 0.863 412 T HN 0.532 8.733 8.240 0.122 0.112 0.428 413 K N 0.424 120.845 120.400 0.034 0.000 2.148 413 K HA -0.333 4.009 4.320 0.037 0.000 0.204 413 K C 1.797 178.400 176.600 0.006 0.000 1.050 413 K CA 2.538 58.841 56.287 0.027 0.000 0.942 413 K CB -0.074 32.443 32.500 0.029 0.000 0.724 413 K HN -0.691 7.585 8.250 0.043 0.000 0.446 414 K N -3.197 117.204 120.400 0.002 0.000 2.026 414 K HA -0.282 4.028 4.320 -0.016 0.000 0.208 414 K C 0.648 177.215 176.600 -0.054 0.000 1.048 414 K CA 2.885 59.155 56.287 -0.029 0.000 0.929 414 K CB 0.727 33.189 32.500 -0.064 0.000 0.713 414 K HN -0.326 7.831 8.250 0.026 0.108 0.439 415 V N -7.020 112.850 119.914 -0.074 0.000 2.315 415 V HA 0.534 4.599 4.120 -0.091 0.000 0.265 415 V C -3.014 172.992 176.094 -0.145 0.000 1.019 415 V CA -3.782 58.457 62.300 -0.101 0.000 0.824 415 V CB 0.260 32.015 31.823 -0.113 0.000 1.072 415 V HN -0.591 7.562 8.190 -0.062 0.000 0.448 416 P HA 0.033 4.268 4.420 -0.307 0.000 0.275 416 P C 0.092 177.005 177.300 -0.644 0.000 1.227 416 P CA -0.313 62.530 63.100 -0.427 0.000 0.781 416 P CB 0.897 32.334 31.700 -0.439 0.000 0.906 417 Q N -0.157 119.193 119.800 -0.750 0.000 2.479 417 Q HA -0.277 3.866 4.340 -0.328 0.000 0.282 417 Q C -1.509 174.360 176.000 -0.218 0.000 1.279 417 Q CA 0.779 56.287 55.803 -0.492 0.000 0.815 417 Q CB -1.347 27.063 28.738 -0.547 0.000 1.204 417 Q HN 0.500 8.384 8.270 -0.642 0.000 0.444 418 V N -7.262 112.557 119.914 -0.158 0.000 2.915 418 V HA 0.225 4.287 4.120 -0.097 0.000 0.364 418 V C -1.313 174.743 176.094 -0.064 0.000 1.354 418 V CA -3.054 59.181 62.300 -0.107 0.000 1.213 418 V CB 0.252 32.002 31.823 -0.122 0.000 1.268 418 V HN -0.184 7.910 8.190 -0.161 0.000 0.557 419 S N -0.503 115.175 115.700 -0.036 0.000 3.465 419 S HA -0.350 4.129 4.470 0.014 0.000 0.849 419 S C 0.667 175.269 174.600 0.003 0.000 1.200 419 S CA 0.326 58.523 58.200 -0.005 0.000 0.947 419 S CB 1.046 64.241 63.200 -0.008 0.000 0.609 419 S HN -0.217 8.003 8.310 -0.042 0.065 0.300 420 T N 3.175 117.744 114.554 0.025 0.000 2.770 420 T HA 0.002 4.370 4.350 0.029 0.000 0.258 420 T C 0.125 174.838 174.700 0.022 0.000 1.039 420 T CA 4.453 66.572 62.100 0.033 0.000 1.143 420 T CB -1.715 67.188 68.868 0.058 0.000 0.866 420 T HN 0.352 8.612 8.240 0.034 0.000 0.428 421 P HA -0.251 4.178 4.420 0.015 0.000 0.216 421 P C 1.499 178.801 177.300 0.003 0.000 1.153 421 P CA 3.277 66.383 63.100 0.011 0.000 0.858 421 P CB -0.525 31.179 31.700 0.007 0.000 0.789 422 T N -0.152 114.398 114.554 -0.007 0.000 2.622 422 T HA -0.371 3.966 4.350 -0.021 0.000 0.266 422 T C 1.869 176.562 174.700 -0.012 0.000 1.047 422 T CA 5.270 67.357 62.100 -0.022 0.000 1.159 422 T CB -0.487 68.353 68.868 -0.047 0.000 0.863 422 T HN -0.307 7.918 8.240 -0.006 0.011 0.422 423 L N -0.534 120.687 121.223 -0.004 0.000 2.129 423 L HA -0.434 3.928 4.340 0.037 0.000 0.212 423 L C 1.685 178.578 176.870 0.039 0.000 1.087 423 L CA 3.157 58.014 54.840 0.029 0.000 0.757 423 L CB -0.386 41.693 42.059 0.033 0.000 0.896 423 L HN -0.843 7.381 8.230 -0.009 0.000 0.434 424 V N -2.523 117.401 119.914 0.017 0.000 2.591 424 V HA -0.496 3.622 4.120 -0.002 0.000 0.249 424 V C 2.290 178.390 176.094 0.009 0.000 1.053 424 V CA 4.180 66.485 62.300 0.008 0.000 1.068 424 V CB -0.821 31.008 31.823 0.010 0.000 0.689 424 V HN -0.244 7.839 8.190 0.013 0.115 0.462 425 E N 1.531 121.736 120.200 0.009 0.000 2.049 425 E HA -0.337 4.016 4.350 0.005 0.000 0.198 425 E C 2.511 179.118 176.600 0.012 0.000 1.007 425 E CA 3.673 60.077 56.400 0.007 0.000 0.809 425 E CB -0.044 29.656 29.700 -0.000 0.000 0.749 425 E HN -0.053 8.196 8.360 0.007 0.115 0.450 426 V N -4.191 115.740 119.914 0.028 0.000 2.446 426 V HA -0.247 3.894 4.120 0.035 0.000 0.244 426 V C 1.363 177.494 176.094 0.062 0.000 1.039 426 V CA 2.967 65.299 62.300 0.053 0.000 1.045 426 V CB -0.426 31.443 31.823 0.076 0.000 0.681 426 V HN -0.728 7.479 8.190 0.028 0.000 0.459 427 S N 2.347 118.084 115.700 0.060 0.000 2.351 427 S HA -0.409 4.011 4.470 -0.084 0.000 0.220 427 S C 1.732 176.304 174.600 -0.047 0.000 1.035 427 S CA 4.660 62.840 58.200 -0.032 0.000 1.031 427 S CB -0.590 62.569 63.200 -0.067 0.000 0.928 427 S HN -0.239 8.118 8.310 0.077 0.000 0.433 428 R N 0.681 121.164 120.500 -0.027 0.000 2.133 428 R HA -0.373 4.168 4.340 -0.025 -0.216 0.247 428 R C 2.010 178.294 176.300 -0.026 0.000 1.151 428 R CA 3.297 59.385 56.100 -0.020 0.000 0.971 428 R CB -0.197 30.102 30.300 -0.003 0.000 0.866 428 R HN 0.230 8.364 8.270 -0.015 0.127 0.447 429 N N -0.818 117.861 118.700 -0.035 0.000 2.109 429 N HA -0.190 4.502 4.740 -0.080 0.000 0.188 429 N C 2.197 177.623 175.510 -0.140 0.000 1.034 429 N CA 2.601 55.605 53.050 -0.077 0.000 0.846 429 N CB -0.365 38.087 38.487 -0.058 0.000 1.010 429 N HN -0.795 7.479 8.380 -0.019 0.095 0.425 430 L N 0.138 121.307 121.223 -0.091 0.000 2.051 430 L HA -0.339 3.883 4.340 -0.198 0.000 0.214 430 L C 1.946 178.765 176.870 -0.085 0.000 1.076 430 L CA 2.972 57.757 54.840 -0.092 0.000 0.758 430 L CB -0.543 41.532 42.059 0.028 0.000 0.890 430 L HN 0.475 8.573 8.230 -0.035 0.111 0.433 431 G N -3.437 105.360 108.800 -0.006 0.000 2.453 431 G HA2 -0.397 3.723 3.960 0.267 0.000 0.215 431 G HA3 -0.397 3.635 3.960 0.120 0.000 0.215 431 G C 1.576 176.486 174.900 0.018 0.000 1.201 431 G CA 1.751 46.913 45.100 0.103 0.000 0.784 431 G HN 0.249 8.520 8.290 -0.023 0.005 0.545 432 K N 2.747 123.137 120.400 -0.016 0.000 2.147 432 K HA -0.248 4.110 4.320 0.064 0.000 0.205 432 K C 2.316 178.825 176.600 -0.152 0.000 1.049 432 K CA 2.335 58.608 56.287 -0.024 0.000 0.936 432 K CB 0.001 32.487 32.500 -0.023 0.000 0.722 432 K HN -0.590 7.648 8.250 -0.020 0.000 0.446 433 V N -0.217 119.522 119.914 -0.292 0.000 2.453 433 V HA -0.431 3.435 4.120 -0.422 0.000 0.252 433 V C 1.629 177.430 176.094 -0.488 0.000 1.068 433 V CA 4.181 66.187 62.300 -0.489 0.000 1.070 433 V CB -0.145 31.119 31.823 -0.931 0.000 0.664 433 V HN 0.576 8.401 8.190 -0.263 0.206 0.461 434 G N -2.115 106.294 108.800 -0.652 0.000 2.507 434 G HA2 -0.403 2.838 3.960 -1.198 0.000 0.221 434 G HA3 -0.403 2.000 3.960 -2.595 0.000 0.221 434 G C 1.144 175.488 174.900 -0.926 0.000 1.119 434 G CA 2.113 46.379 45.100 -1.390 0.000 0.751 434 G HN -0.376 7.468 8.290 -0.510 0.140 0.574 435 S N 0.839 116.361 115.700 -0.298 0.000 2.402 435 S HA -0.202 4.349 4.470 0.135 0.000 0.229 435 S C 2.023 176.566 174.600 -0.095 0.000 1.021 435 S CA 2.586 60.774 58.200 -0.020 0.000 0.974 435 S CB -0.088 63.146 63.200 0.056 0.000 0.800 435 S HN -0.083 7.957 8.310 -0.229 0.133 0.484 436 K N -0.642 119.669 120.400 -0.148 0.000 2.147 436 K HA -0.197 4.094 4.320 -0.049 0.000 0.205 436 K C 0.008 176.546 176.600 -0.104 0.000 1.049 436 K CA 1.889 58.122 56.287 -0.090 0.000 0.936 436 K CB 0.161 32.619 32.500 -0.070 0.000 0.722 436 K HN 0.021 8.002 8.250 -0.208 0.144 0.446 437 C N -2.539 116.656 119.300 -0.175 0.000 2.362 437 C HA 0.273 4.585 4.460 -0.247 0.000 0.309 437 C C -1.479 173.375 174.990 -0.227 0.000 1.110 437 C CA -2.309 56.587 59.018 -0.204 0.000 1.485 437 C CB -0.507 27.156 27.740 -0.128 0.000 1.949 437 C HN -0.586 7.372 8.230 -0.245 0.125 0.419 438 C N 2.715 121.868 119.300 -0.245 0.000 2.818 438 C HA 0.228 4.630 4.460 -0.096 0.000 0.319 438 C C -1.527 173.374 174.990 -0.149 0.000 0.841 438 C CA 0.057 59.000 59.018 -0.124 0.000 1.039 438 C CB 0.179 27.936 27.740 0.029 0.000 1.580 438 C HN 0.667 8.677 8.230 -0.366 0.000 0.663 439 K N 0.859 121.125 120.400 -0.222 0.000 1.796 439 K HA 0.002 4.311 4.320 -0.018 0.000 0.105 439 K C -0.852 175.777 176.600 0.048 0.000 2.302 439 K CA 0.597 56.829 56.287 -0.091 0.000 1.130 439 K CB 0.099 32.567 32.500 -0.053 0.000 2.552 439 K HN -0.089 8.001 8.250 -0.267 0.000 0.410 440 H N 1.099 120.175 119.070 0.010 0.000 2.505 440 H HA 0.406 4.966 4.556 0.008 0.000 0.355 440 H C -1.760 173.572 175.328 0.007 0.000 1.179 440 H CA -3.963 52.089 56.048 0.007 0.000 1.343 440 H CB -1.094 28.670 29.762 0.004 0.000 1.501 440 H HN -0.376 7.462 8.280 -0.737 0.000 0.569 441 P HA -0.001 4.451 4.420 0.053 0.000 0.274 441 P C 0.360 177.695 177.300 0.059 0.000 1.260 441 P CA -0.804 62.338 63.100 0.070 0.000 0.793 441 P CB 1.312 33.044 31.700 0.053 0.000 1.048 442 E N -1.081 119.141 120.200 0.037 0.000 2.187 442 E HA -0.431 3.933 4.350 0.024 0.000 0.199 442 E C 2.330 178.947 176.600 0.029 0.000 1.004 442 E CA 4.000 60.417 56.400 0.027 0.000 0.813 442 E CB -0.843 28.869 29.700 0.021 0.000 0.736 442 E HN 0.398 8.777 8.360 0.032 0.000 0.468 443 A N -1.726 121.112 122.820 0.031 0.000 1.865 443 A HA -0.196 4.134 4.320 0.017 0.000 0.217 443 A C 1.409 179.012 177.584 0.032 0.000 1.191 443 A CA 2.418 54.470 52.037 0.025 0.000 0.623 443 A CB -0.652 18.360 19.000 0.020 0.000 0.826 443 A HN 0.168 8.309 8.150 0.033 0.030 0.444 444 K N -3.077 117.357 120.400 0.057 0.000 2.387 444 K HA 0.041 4.390 4.320 0.048 0.000 0.198 444 K C 1.709 178.384 176.600 0.125 0.000 1.022 444 K CA -0.306 56.030 56.287 0.081 0.000 1.128 444 K CB 0.293 32.836 32.500 0.071 0.000 0.853 444 K HN -0.423 7.868 8.250 0.069 0.000 0.523 445 R N 0.791 121.336 120.500 0.075 0.000 2.055 445 R HA -0.233 4.126 4.340 0.031 0.000 0.228 445 R C 1.763 178.072 176.300 0.015 0.000 1.143 445 R CA 3.382 59.503 56.100 0.036 0.000 0.945 445 R CB -0.230 30.077 30.300 0.012 0.000 0.841 445 R HN -0.171 7.924 8.270 0.059 0.211 0.429 446 M N -0.347 119.256 119.600 0.005 0.000 2.067 446 M HA -0.204 4.259 4.480 -0.029 0.000 0.260 446 M C -0.914 175.367 176.300 -0.032 0.000 1.069 446 M CA 6.382 61.670 55.300 -0.019 0.000 1.117 446 M CB -2.136 30.454 32.600 -0.017 0.000 1.334 446 M HN -0.666 7.630 8.290 0.011 0.000 0.407 447 P HA -0.293 4.108 4.420 -0.033 0.000 0.216 447 P C 1.460 178.754 177.300 -0.010 0.000 1.154 447 P CA 3.020 66.111 63.100 -0.015 0.000 0.865 447 P CB -0.744 30.959 31.700 0.004 0.000 0.789 448 C N -4.406 114.914 119.300 0.035 0.000 2.422 448 C HA -0.330 4.173 4.460 0.071 0.000 0.279 448 C C 1.082 176.092 174.990 0.034 0.000 1.305 448 C CA 2.869 61.928 59.018 0.069 0.000 1.757 448 C CB -0.455 27.372 27.740 0.144 0.000 1.962 448 C HN -0.604 7.649 8.230 0.054 0.009 0.499 449 A N -0.377 122.424 122.820 -0.033 0.000 1.935 449 A HA -0.234 4.153 4.320 0.111 0.000 0.214 449 A C 1.405 178.628 177.584 -0.602 0.000 1.178 449 A CA 2.510 54.437 52.037 -0.184 0.000 0.640 449 A CB -0.667 18.273 19.000 -0.100 0.000 0.825 449 A HN -0.216 7.777 8.150 -0.029 0.139 0.447 450 E N -0.663 119.346 120.200 -0.319 0.000 2.187 450 E HA -0.477 3.674 4.350 -0.332 0.000 0.199 450 E C 1.923 178.364 176.600 -0.265 0.000 1.004 450 E CA 3.334 59.565 56.400 -0.281 0.000 0.813 450 E CB -0.220 29.396 29.700 -0.139 0.000 0.736 450 E HN 0.274 8.520 8.360 -0.189 0.000 0.468 451 D N -1.012 119.279 120.400 -0.181 0.000 2.137 451 D HA -0.324 4.287 4.640 -0.049 0.000 0.189 451 D C 2.391 178.657 176.300 -0.056 0.000 0.998 451 D CA 3.629 57.587 54.000 -0.070 0.000 0.839 451 D CB -0.185 40.626 40.800 0.019 0.000 0.962 451 D HN -0.533 7.719 8.370 -0.150 0.028 0.446 452 Y N -2.479 117.815 120.300 -0.010 0.000 2.286 452 Y HA -0.095 4.451 4.550 -0.007 0.000 0.293 452 Y C 1.682 177.576 175.900 -0.009 0.000 1.124 452 Y CA 1.619 59.712 58.100 -0.011 0.000 1.178 452 Y CB -0.810 37.639 38.460 -0.018 0.000 1.010 452 Y HN -0.839 7.402 8.280 -0.065 0.000 0.536 453 L N 0.039 120.805 121.223 -0.763 0.000 2.051 453 L HA -0.579 3.655 4.340 -0.177 0.000 0.214 453 L C 2.376 179.162 176.870 -0.140 0.000 1.076 453 L CA 3.372 57.963 54.840 -0.414 0.000 0.758 453 L CB -0.399 41.352 42.059 -0.513 0.000 0.890 453 L HN 0.299 7.634 8.230 -1.491 0.000 0.433 454 S N -2.322 113.299 115.700 -0.133 0.000 2.414 454 S HA -0.185 4.257 4.470 -0.048 0.000 0.227 454 S C 1.939 176.531 174.600 -0.014 0.000 1.022 454 S CA 3.213 61.379 58.200 -0.057 0.000 0.958 454 S CB -0.122 63.045 63.200 -0.054 0.000 0.797 454 S HN -0.013 8.072 8.310 -0.193 0.110 0.493 455 V N 2.608 122.525 119.914 0.005 0.000 2.270 455 V HA -0.390 3.745 4.120 0.025 0.000 0.245 455 V C 1.318 177.439 176.094 0.045 0.000 1.043 455 V CA 3.867 66.189 62.300 0.035 0.000 1.014 455 V CB -0.021 31.838 31.823 0.061 0.000 0.645 455 V HN -0.749 7.335 8.190 -0.009 0.102 0.447 456 V N 0.134 120.092 119.914 0.072 0.000 2.220 456 V HA -0.533 3.623 4.120 0.060 0.000 0.250 456 V C 2.268 178.377 176.094 0.025 0.000 1.056 456 V CA 4.915 67.254 62.300 0.064 0.000 1.016 456 V CB -0.577 31.310 31.823 0.106 0.000 0.639 456 V HN 0.488 8.627 8.190 0.104 0.113 0.446 457 L N -1.410 119.817 121.223 0.007 0.000 2.021 457 L HA -0.523 3.791 4.340 -0.044 0.000 0.215 457 L C 1.839 178.720 176.870 0.019 0.000 1.074 457 L CA 3.233 58.067 54.840 -0.010 0.000 0.760 457 L CB -0.531 41.521 42.059 -0.012 0.000 0.889 457 L HN -0.621 7.615 8.230 0.010 0.000 0.433 458 N N -2.479 116.235 118.700 0.024 0.000 2.149 458 N HA -0.472 4.289 4.740 0.036 0.000 0.188 458 N C 2.235 177.765 175.510 0.033 0.000 1.019 458 N CA 3.279 56.347 53.050 0.030 0.000 0.857 458 N CB 0.023 38.525 38.487 0.024 0.000 0.997 458 N HN -0.696 7.695 8.380 0.018 0.000 0.426 459 Q N -0.083 119.735 119.800 0.030 0.000 2.083 459 Q HA -0.215 4.143 4.340 0.031 0.000 0.198 459 Q C 2.209 178.230 176.000 0.036 0.000 0.969 459 Q CA 2.857 58.679 55.803 0.031 0.000 0.838 459 Q CB 0.124 28.878 28.738 0.028 0.000 0.900 459 Q HN -0.338 7.819 8.270 0.029 0.130 0.436 460 L N 0.441 121.683 121.223 0.032 0.000 2.131 460 L HA -0.380 3.982 4.340 0.036 0.000 0.210 460 L C 2.064 178.994 176.870 0.101 0.000 1.092 460 L CA 3.288 58.154 54.840 0.044 0.000 0.759 460 L CB -0.117 41.941 42.059 -0.002 0.000 0.903 460 L HN 0.199 8.359 8.230 0.021 0.083 0.435 461 C N -1.131 118.221 119.300 0.087 0.000 2.367 461 C HA -0.384 4.147 4.460 0.119 0.000 0.276 461 C C 1.974 177.011 174.990 0.078 0.000 1.195 461 C CA 4.784 63.857 59.018 0.091 0.000 1.756 461 C CB -1.243 26.536 27.740 0.066 0.000 2.046 461 C HN -0.199 8.048 8.230 0.065 0.022 0.453 462 V N -0.907 119.042 119.914 0.060 0.000 2.535 462 V HA -0.204 3.941 4.120 0.041 0.000 0.246 462 V C 1.605 177.737 176.094 0.063 0.000 1.045 462 V CA 2.938 65.268 62.300 0.049 0.000 1.058 462 V CB -0.049 31.794 31.823 0.034 0.000 0.689 462 V HN -0.700 7.522 8.190 0.053 0.000 0.461 463 L N 0.634 121.898 121.223 0.068 0.000 1.970 463 L HA -0.483 3.887 4.340 0.050 0.000 0.212 463 L C 1.298 178.237 176.870 0.115 0.000 1.071 463 L CA 3.731 58.611 54.840 0.066 0.000 0.751 463 L CB -0.196 41.889 42.059 0.043 0.000 0.889 463 L HN 0.305 8.572 8.230 0.061 0.000 0.432 464 H N -1.489 117.590 119.070 0.015 0.000 2.353 464 H HA -0.337 4.225 4.556 0.011 0.000 0.298 464 H C 2.761 178.099 175.328 0.017 0.000 1.103 464 H CA 2.470 58.529 56.048 0.018 0.000 1.293 464 H CB -0.273 29.510 29.762 0.035 0.000 1.372 464 H HN 0.214 8.488 8.280 0.196 0.124 0.501 465 E N -1.401 118.868 120.200 0.115 0.000 2.114 465 E HA -0.305 4.012 4.350 -0.054 0.000 0.199 465 E C 1.383 178.011 176.600 0.046 0.000 1.008 465 E CA 2.633 59.045 56.400 0.020 0.000 0.810 465 E CB -0.447 29.260 29.700 0.012 0.000 0.739 465 E HN -0.522 7.908 8.360 0.125 0.004 0.456 466 K N -1.362 119.078 120.400 0.066 0.000 2.148 466 K HA -0.139 4.202 4.320 0.035 0.000 0.204 466 K C 0.262 176.901 176.600 0.064 0.000 1.050 466 K CA 1.735 58.053 56.287 0.052 0.000 0.942 466 K CB 0.428 32.953 32.500 0.043 0.000 0.724 466 K HN -0.522 7.673 8.250 0.076 0.101 0.446 467 T N 4.108 118.728 114.554 0.111 0.000 3.262 467 T HA 0.357 4.749 4.350 0.071 0.000 0.374 467 T C -2.346 172.462 174.700 0.180 0.000 1.504 467 T CA -3.381 58.788 62.100 0.114 0.000 1.158 467 T CB 0.214 69.129 68.868 0.078 0.000 1.157 467 T HN -0.456 7.731 8.240 0.150 0.143 0.644 468 P HA 0.057 4.507 4.420 0.050 0.000 0.244 468 P C -1.589 175.765 177.300 0.089 0.000 1.723 468 P CA 0.002 63.146 63.100 0.072 0.000 1.110 468 P CB -0.879 30.836 31.700 0.026 0.000 1.972 469 V N 3.832 123.846 119.914 0.168 0.000 3.113 469 V HA 0.197 4.354 4.120 0.062 0.000 0.316 469 V C -1.810 174.368 176.094 0.140 0.000 1.125 469 V CA -2.453 59.912 62.300 0.108 0.000 1.026 469 V CB 3.502 35.354 31.823 0.048 0.000 1.080 469 V HN 0.051 8.381 8.190 0.309 0.046 0.444 470 S N -0.697 115.035 115.700 0.053 0.000 3.697 470 S HA -0.379 4.087 4.470 -0.007 0.000 0.638 470 S C -1.244 173.384 174.600 0.046 0.000 2.176 470 S CA 1.722 59.946 58.200 0.040 0.000 2.349 470 S CB -0.136 63.106 63.200 0.070 0.000 0.329 470 S HN 0.485 8.806 8.310 0.019 0.000 1.794 471 D N 1.679 122.100 120.400 0.035 0.000 2.957 471 D HA 0.075 4.722 4.640 0.012 0.000 0.175 471 D C 0.735 177.045 176.300 0.016 0.000 1.502 471 D CA 1.618 55.628 54.000 0.017 0.000 1.524 471 D CB 0.327 41.129 40.800 0.002 0.000 1.300 471 D HN 0.160 8.549 8.370 0.032 0.000 0.241 472 R N 1.113 121.620 120.500 0.012 0.000 2.154 472 R HA -0.354 3.976 4.340 -0.017 0.000 0.248 472 R C 1.739 178.054 176.300 0.024 0.000 1.155 472 R CA 3.591 59.693 56.100 0.004 0.000 0.979 472 R CB -0.142 30.162 30.300 0.006 0.000 0.869 472 R HN 0.454 8.729 8.270 0.008 0.000 0.452 473 V N -5.720 114.250 119.914 0.094 0.000 2.649 473 V HA -0.194 4.072 4.120 0.244 0.000 0.248 473 V C 0.664 176.891 176.094 0.221 0.000 1.054 473 V CA 2.879 65.311 62.300 0.220 0.000 1.073 473 V CB -0.374 31.605 31.823 0.259 0.000 0.699 473 V HN -0.072 8.143 8.190 0.083 0.025 0.463 474 T N -0.127 114.502 114.554 0.125 0.000 2.770 474 T HA -0.241 3.931 4.350 -0.296 0.000 0.258 474 T C 2.399 177.033 174.700 -0.110 0.000 1.039 474 T CA 3.517 65.570 62.100 -0.078 0.000 1.143 474 T CB 0.141 68.970 68.868 -0.065 0.000 0.866 474 T HN -0.882 7.312 8.240 0.114 0.115 0.428 475 K N 1.967 122.326 120.400 -0.069 0.000 2.113 475 K HA -0.272 4.000 4.320 -0.080 0.000 0.208 475 K C 1.740 178.272 176.600 -0.113 0.000 1.047 475 K CA 2.988 59.226 56.287 -0.081 0.000 0.928 475 K CB -0.609 31.854 32.500 -0.062 0.000 0.716 475 K HN 0.619 8.733 8.250 -0.038 0.113 0.446 476 C N -1.100 118.111 119.300 -0.148 0.000 2.435 476 C HA 0.052 4.382 4.460 -0.216 0.000 0.326 476 C C -0.238 174.577 174.990 -0.291 0.000 1.328 476 C CA -0.101 58.761 59.018 -0.260 0.000 1.741 476 C CB -0.932 26.574 27.740 -0.391 0.000 1.998 476 C HN -0.335 7.810 8.230 -0.114 0.017 0.585 477 C N -0.218 118.999 119.300 -0.138 0.000 2.485 477 C HA -0.040 4.491 4.460 0.118 0.000 0.278 477 C C -0.779 174.192 174.990 -0.033 0.000 1.356 477 C CA 0.834 59.829 59.018 -0.037 0.000 1.747 477 C CB 1.229 28.872 27.740 -0.162 0.000 2.001 477 C HN -0.102 7.863 8.230 -0.135 0.184 0.501 478 T N 0.512 115.022 114.554 -0.073 0.000 2.991 478 T HA 0.163 4.499 4.350 -0.025 0.000 0.347 478 T C -0.406 174.256 174.700 -0.064 0.000 1.122 478 T CA -0.654 61.416 62.100 -0.050 0.000 1.062 478 T CB 0.083 68.925 68.868 -0.045 0.000 1.043 478 T HN -0.341 7.840 8.240 -0.098 0.000 0.491 479 E N 5.438 125.600 120.200 -0.063 0.000 3.099 479 E HA 0.243 4.548 4.350 -0.075 0.000 0.259 479 E C -0.788 175.787 176.600 -0.041 0.000 1.274 479 E CA -1.114 55.246 56.400 -0.066 0.000 1.111 479 E CB 1.403 31.054 29.700 -0.082 0.000 1.327 479 E HN 0.254 8.584 8.360 -0.049 0.000 0.652 480 S N -0.139 115.538 115.700 -0.038 0.000 2.602 480 S HA -0.017 4.439 4.470 -0.024 0.000 0.246 480 S C 0.225 174.813 174.600 -0.019 0.000 1.009 480 S CA -0.106 58.078 58.200 -0.026 0.000 1.052 480 S CB 0.107 63.291 63.200 -0.026 0.000 0.778 480 S HN 0.116 8.501 8.310 -0.045 -0.102 0.455 481 L N -0.277 120.937 121.223 -0.016 0.000 0.609 481 L HA -0.352 3.987 4.340 -0.002 0.000 0.356 481 L C -0.808 176.056 176.870 -0.009 0.000 1.005 481 L CA 1.025 55.860 54.840 -0.007 0.000 1.222 481 L CB 0.280 42.337 42.059 -0.005 0.000 0.046 481 L HN -0.100 8.019 8.230 -0.020 0.099 0.101 482 V N 1.077 120.990 119.914 -0.003 0.000 2.508 482 V HA -0.322 3.798 4.120 0.002 0.000 0.141 482 V C -1.395 174.695 176.094 -0.006 0.000 0.893 482 V CA 1.973 64.271 62.300 -0.003 0.000 1.527 482 V CB -0.204 31.615 31.823 -0.006 0.000 1.457 482 V HN 0.630 8.822 8.190 0.003 0.000 1.044 483 N N -3.594 115.098 118.700 -0.014 0.000 2.475 483 N HA 0.100 4.830 4.740 -0.016 0.000 0.272 483 N C -0.358 175.126 175.510 -0.042 0.000 1.482 483 N CA -0.493 52.542 53.050 -0.026 0.000 0.863 483 N CB 0.687 39.151 38.487 -0.038 0.000 1.400 483 N HN -0.271 8.015 8.380 -0.014 0.086 0.489 484 R N 1.235 121.729 120.500 -0.010 0.000 2.057 484 R HA -0.161 4.127 4.340 -0.086 0.000 0.224 484 R C 1.399 177.753 176.300 0.089 0.000 1.136 484 R CA 2.592 58.695 56.100 0.005 0.000 0.968 484 R CB 0.331 30.674 30.300 0.072 0.000 0.863 484 R HN 0.176 8.451 8.270 0.008 0.000 0.433 485 R N -1.754 118.825 120.500 0.131 0.000 2.062 485 R HA -0.156 4.378 4.340 0.323 0.000 0.231 485 R C -0.564 175.813 176.300 0.129 0.000 1.136 485 R CA 5.311 61.519 56.100 0.180 0.000 0.948 485 R CB -2.447 27.913 30.300 0.101 0.000 0.845 485 R HN 0.189 8.511 8.270 0.087 0.000 0.430 486 P HA -0.232 4.210 4.420 0.035 0.000 0.216 486 P C 1.510 178.815 177.300 0.009 0.000 1.157 486 P CA 3.188 66.304 63.100 0.027 0.000 0.880 486 P CB -0.625 31.078 31.700 0.004 0.000 0.791 487 C N -4.613 114.658 119.300 -0.047 0.000 2.422 487 C HA -0.330 4.078 4.460 -0.087 0.000 0.279 487 C C 1.454 176.373 174.990 -0.119 0.000 1.305 487 C CA 2.688 61.630 59.018 -0.126 0.000 1.757 487 C CB -0.831 26.764 27.740 -0.241 0.000 1.962 487 C HN -0.581 7.612 8.230 -0.053 0.006 0.499 488 F N 2.240 122.181 119.950 -0.015 0.000 2.094 488 F HA -0.236 4.278 4.527 -0.022 0.000 0.291 488 F C 2.287 178.072 175.800 -0.024 0.000 1.109 488 F CA 2.777 60.765 58.000 -0.021 0.000 1.221 488 F CB -0.145 38.842 39.000 -0.022 0.000 1.014 488 F HN -0.276 7.923 8.300 0.066 0.140 0.473 489 S N 0.377 116.194 115.700 0.196 0.000 2.370 489 S HA -0.371 4.150 4.470 0.085 0.000 0.226 489 S C 1.213 175.852 174.600 0.065 0.000 1.033 489 S CA 3.039 61.298 58.200 0.098 0.000 1.011 489 S CB -0.164 63.078 63.200 0.071 0.000 0.852 489 S HN 0.310 8.750 8.310 0.217 0.000 0.457 490 A N -0.062 122.788 122.820 0.051 0.000 1.972 490 A HA -0.156 4.178 4.320 0.022 0.000 0.219 490 A C 0.325 177.923 177.584 0.023 0.000 1.169 490 A CA 0.964 53.016 52.037 0.025 0.000 0.635 490 A CB 0.132 19.135 19.000 0.006 0.000 0.810 490 A HN -0.342 7.727 8.150 0.055 0.115 0.446 491 L N -0.042 121.203 121.223 0.037 0.000 2.416 491 L HA -0.120 4.229 4.340 0.014 0.000 0.272 491 L C -0.636 176.255 176.870 0.035 0.000 1.161 491 L CA -0.239 54.621 54.840 0.033 0.000 0.845 491 L CB 0.532 42.622 42.059 0.052 0.000 1.119 491 L HN -0.636 7.489 8.230 0.055 0.138 0.464 492 E N 3.721 123.934 120.200 0.021 0.000 2.390 492 E HA 0.101 4.462 4.350 0.018 0.000 0.249 492 E C -1.278 175.329 176.600 0.011 0.000 0.981 492 E CA -1.696 54.714 56.400 0.016 0.000 0.860 492 E CB 0.866 30.573 29.700 0.013 0.000 1.278 492 E HN -0.197 8.172 8.360 0.015 0.000 0.416 493 V N 1.064 120.983 119.914 0.008 0.000 2.843 493 V HA -0.203 3.916 4.120 -0.000 0.000 0.305 493 V C 0.520 176.617 176.094 0.005 0.000 1.120 493 V CA 1.144 63.446 62.300 0.005 0.000 1.254 493 V CB 0.139 31.967 31.823 0.008 0.000 0.901 493 V HN 0.163 8.359 8.190 0.010 0.000 0.503 494 D N 4.508 124.909 120.400 0.002 0.000 2.602 494 D HA -0.062 4.581 4.640 0.005 0.000 0.284 494 D C 0.022 176.327 176.300 0.008 0.000 1.065 494 D CA 0.072 54.074 54.000 0.003 0.000 0.923 494 D CB 2.015 42.813 40.800 -0.003 0.000 1.373 494 D HN 0.242 8.610 8.370 -0.003 0.000 0.492 495 E N 0.376 120.580 120.200 0.007 0.000 2.297 495 E HA -0.322 4.047 4.350 0.032 0.000 0.228 495 E C -0.645 175.981 176.600 0.043 0.000 1.213 495 E CA 0.877 57.295 56.400 0.030 0.000 0.712 495 E CB -1.422 28.300 29.700 0.037 0.000 1.202 495 E HN 0.329 8.687 8.360 -0.004 0.000 0.376 496 T N -2.653 111.913 114.554 0.019 0.000 3.256 496 T HA 0.100 4.476 4.350 0.044 0.000 0.237 496 T C -0.862 173.873 174.700 0.058 0.000 0.908 496 T CA -1.459 60.659 62.100 0.030 0.000 0.966 496 T CB -0.747 68.124 68.868 0.005 0.000 1.134 496 T HN -0.433 8.023 8.240 -0.011 -0.221 0.573 497 Y N 4.655 124.945 120.300 -0.016 0.000 2.680 497 Y HA -0.103 4.435 4.550 -0.021 0.000 0.356 497 Y C -0.425 175.460 175.900 -0.025 0.000 1.122 497 Y CA -0.568 57.518 58.100 -0.024 0.000 1.509 497 Y CB -0.761 37.677 38.460 -0.035 0.000 1.245 497 Y HN -0.395 7.912 8.280 0.189 0.086 0.513 498 V N 7.910 127.977 119.914 0.254 0.000 2.426 498 V HA -0.026 4.153 4.120 0.098 0.000 0.242 498 V C -0.451 175.722 176.094 0.132 0.000 1.036 498 V CA 0.755 63.139 62.300 0.139 0.000 1.044 498 V CB -1.594 30.277 31.823 0.080 0.000 0.688 498 V HN 0.051 8.361 8.190 0.199 0.000 0.462 499 P HA 0.335 4.796 4.420 0.068 0.000 0.281 499 P C -2.220 175.130 177.300 0.083 0.000 1.281 499 P CA -0.377 62.801 63.100 0.131 0.000 0.811 499 P CB 2.029 33.811 31.700 0.136 0.000 1.154 500 K N -2.234 118.161 120.400 -0.008 0.000 2.578 500 K HA 0.280 4.472 4.320 -0.213 0.000 0.287 500 K C -1.318 175.226 176.600 -0.093 0.000 1.010 500 K CA -0.875 55.313 56.287 -0.166 0.000 0.889 500 K CB 1.281 33.587 32.500 -0.322 0.000 1.514 500 K HN -0.114 8.149 8.250 0.022 0.000 0.424 501 E N 0.508 120.603 120.200 -0.175 0.000 2.186 501 E HA 0.105 4.466 4.350 0.018 0.000 0.255 501 E C -0.916 175.637 176.600 -0.078 0.000 0.881 501 E CA -0.632 55.730 56.400 -0.062 0.000 0.752 501 E CB 0.767 30.462 29.700 -0.008 0.000 1.176 501 E HN 0.187 8.352 8.360 -0.324 0.000 0.421 502 F N 3.554 123.482 119.950 -0.036 0.000 2.819 502 F HA 0.104 4.669 4.527 0.064 0.000 0.294 502 F C -0.718 175.120 175.800 0.064 0.000 1.166 502 F CA -1.538 56.477 58.000 0.024 0.000 1.374 502 F CB 0.674 39.676 39.000 0.003 0.000 0.956 502 F HN 0.269 8.687 8.300 0.197 0.000 0.509 503 N N 1.011 119.872 118.700 0.267 0.000 2.555 503 N HA 0.032 4.874 4.740 0.171 0.000 0.244 503 N C -0.548 175.073 175.510 0.185 0.000 1.114 503 N CA -0.153 53.011 53.050 0.190 0.000 0.963 503 N CB -0.147 38.420 38.487 0.134 0.000 1.276 503 N HN -0.243 8.164 8.380 0.202 0.094 0.510 504 A N 3.632 126.563 122.820 0.185 0.000 1.975 504 A HA -0.072 4.317 4.320 0.115 0.000 0.215 504 A C 0.459 178.109 177.584 0.110 0.000 1.170 504 A CA 1.792 53.911 52.037 0.137 0.000 0.656 504 A CB 0.414 19.496 19.000 0.136 0.000 0.821 504 A HN -0.229 8.036 8.150 0.191 0.000 0.449 505 E N -2.103 118.158 120.200 0.102 0.000 2.077 505 E HA -0.173 4.230 4.350 0.088 0.000 0.193 505 E C 0.881 177.543 176.600 0.103 0.000 0.989 505 E CA 1.809 58.263 56.400 0.090 0.000 0.800 505 E CB -0.115 29.627 29.700 0.070 0.000 0.746 505 E HN 0.017 8.438 8.360 0.101 0.000 0.452 506 T N -0.473 114.149 114.554 0.113 0.000 2.652 506 T HA -0.161 4.242 4.350 0.088 0.000 0.319 506 T C 0.013 174.835 174.700 0.204 0.000 1.029 506 T CA 1.121 63.295 62.100 0.123 0.000 0.990 506 T CB 0.610 69.550 68.868 0.120 0.000 1.098 506 T HN -0.648 7.807 8.240 0.112 -0.148 0.520 507 F N -0.937 118.991 119.950 -0.036 0.000 2.117 507 F HA -0.233 4.232 4.527 -0.103 0.000 0.474 507 F C -1.702 174.013 175.800 -0.142 0.000 1.237 507 F CA 0.506 58.449 58.000 -0.096 0.000 1.530 507 F CB 0.249 39.191 39.000 -0.096 0.000 2.435 507 F HN 0.270 8.631 8.300 0.101 0.000 0.727 508 T N 4.707 119.047 114.554 -0.356 0.000 2.804 508 T HA 0.150 4.455 4.350 -0.076 0.000 0.290 508 T C -1.597 172.840 174.700 -0.439 0.000 1.099 508 T CA -1.797 60.175 62.100 -0.214 0.000 1.011 508 T CB 2.727 71.588 68.868 -0.010 0.000 1.291 508 T HN -0.547 7.301 8.240 -0.653 0.000 0.523 509 F N -1.814 118.155 119.950 0.033 0.000 2.480 509 F HA 0.076 4.568 4.527 -0.058 0.000 0.280 509 F C -0.341 175.370 175.800 -0.150 0.000 1.002 509 F CA 0.246 58.223 58.000 -0.039 0.000 1.325 509 F CB 1.031 40.071 39.000 0.067 0.000 1.134 509 F HN 0.155 8.592 8.300 0.227 0.000 0.646 510 H N -3.005 116.004 119.070 -0.101 0.000 4.462 510 H HA -0.268 4.207 4.556 -0.136 0.000 0.253 510 H C -0.331 174.627 175.328 -0.616 0.000 0.554 510 H CA 0.634 56.539 56.048 -0.238 0.000 0.688 510 H CB 0.781 30.443 29.762 -0.167 0.000 1.017 510 H HN -0.371 8.024 8.280 0.192 0.000 0.299 511 A N 1.882 124.443 122.820 -0.431 0.000 1.970 511 A HA -0.172 3.544 4.320 -1.007 0.000 0.216 511 A C 1.225 178.696 177.584 -0.189 0.000 1.170 511 A CA 2.325 54.122 52.037 -0.399 0.000 0.645 511 A CB 0.585 19.572 19.000 -0.022 0.000 0.816 511 A HN 0.432 8.354 8.150 -0.380 0.000 0.447 512 D N -0.408 119.963 120.400 -0.049 0.000 2.203 512 D HA -0.361 4.282 4.640 0.006 0.000 0.199 512 D C 1.507 177.779 176.300 -0.047 0.000 0.997 512 D CA 3.019 57.016 54.000 -0.006 0.000 0.863 512 D CB -1.420 39.405 40.800 0.041 0.000 0.928 512 D HN -0.195 8.196 8.370 0.036 0.000 0.458 513 I N -1.466 119.039 120.570 -0.108 0.000 2.300 513 I HA -0.443 3.698 4.170 -0.049 0.000 0.252 513 I C -0.535 175.567 176.117 -0.025 0.000 1.119 513 I CA 2.744 63.996 61.300 -0.080 0.000 1.384 513 I CB 0.016 37.948 38.000 -0.113 0.000 1.062 513 I HN -0.032 8.057 8.210 -0.156 0.027 0.426 514 C N -2.891 116.401 119.300 -0.013 0.000 2.557 514 C HA 0.060 4.549 4.460 0.048 0.000 0.281 514 C C -1.217 173.803 174.990 0.051 0.000 1.490 514 C CA -0.961 58.095 59.018 0.062 0.000 1.771 514 C CB 0.296 28.143 27.740 0.178 0.000 2.887 514 C HN 0.075 8.114 8.230 -0.078 0.144 0.527 515 T N -0.187 114.381 114.554 0.023 0.000 3.608 515 T HA 0.178 4.542 4.350 0.024 0.000 0.293 515 T C -1.201 173.506 174.700 0.011 0.000 0.933 515 T CA 0.962 63.075 62.100 0.021 0.000 1.081 515 T CB 2.046 70.930 68.868 0.026 0.000 1.166 515 T HN 0.053 8.152 8.240 0.008 0.146 0.500 516 L N 3.608 124.834 121.223 0.005 0.000 2.295 516 L HA -0.018 4.324 4.340 0.003 0.000 0.288 516 L C -1.073 175.796 176.870 -0.001 0.000 1.079 516 L CA 0.339 55.179 54.840 0.000 0.000 0.830 516 L CB 0.355 42.411 42.059 -0.005 0.000 1.200 516 L HN -0.100 8.003 8.230 0.001 0.128 0.438 517 S N 2.343 118.044 115.700 0.002 0.000 3.385 517 S HA -0.198 4.275 4.470 0.004 0.000 0.613 517 S C -0.120 174.485 174.600 0.007 0.000 0.653 517 S CA 1.041 59.242 58.200 0.003 0.000 1.401 517 S CB 0.031 63.231 63.200 0.000 0.000 1.031 517 S HN 0.295 8.606 8.310 0.003 0.000 0.883 518 E N 5.644 125.849 120.200 0.009 0.000 2.072 518 E HA -0.322 4.037 4.350 0.014 0.000 0.190 518 E C 1.892 178.501 176.600 0.015 0.000 0.982 518 E CA 2.972 59.379 56.400 0.012 0.000 0.803 518 E CB 0.342 30.047 29.700 0.008 0.000 0.755 518 E HN 0.483 8.847 8.360 0.007 0.000 0.453 519 K N -0.429 119.980 120.400 0.014 0.000 2.173 519 K HA -0.294 4.038 4.320 0.020 0.000 0.207 519 K C 2.065 178.681 176.600 0.027 0.000 1.046 519 K CA 2.939 59.237 56.287 0.020 0.000 0.929 519 K CB -0.601 31.910 32.500 0.017 0.000 0.720 519 K HN 0.070 8.327 8.250 0.011 0.000 0.453 520 E N -1.163 119.051 120.200 0.022 0.000 2.171 520 E HA -0.370 3.995 4.350 0.026 0.000 0.197 520 E C 1.674 178.299 176.600 0.042 0.000 0.997 520 E CA 3.252 59.667 56.400 0.025 0.000 0.810 520 E CB -0.524 29.182 29.700 0.010 0.000 0.738 520 E HN 0.396 8.744 8.360 0.016 0.021 0.467 521 R N -1.267 119.259 120.500 0.043 0.000 2.154 521 R HA -0.475 3.907 4.340 0.072 0.000 0.248 521 R C 2.309 178.662 176.300 0.087 0.000 1.155 521 R CA 3.253 59.390 56.100 0.062 0.000 0.979 521 R CB -0.856 29.471 30.300 0.045 0.000 0.869 521 R HN 0.200 8.338 8.270 0.033 0.152 0.452 522 Q N -0.699 119.149 119.800 0.081 0.000 2.029 522 Q HA -0.241 4.174 4.340 0.125 0.000 0.209 522 Q C 2.118 178.220 176.000 0.171 0.000 0.999 522 Q CA 3.056 58.933 55.803 0.124 0.000 0.857 522 Q CB -0.274 28.526 28.738 0.105 0.000 0.926 522 Q HN -0.039 8.132 8.270 0.060 0.135 0.415 523 I N -1.597 119.044 120.570 0.117 0.000 2.277 523 I HA -0.386 3.854 4.170 0.117 0.000 0.243 523 I C 1.458 177.644 176.117 0.115 0.000 1.094 523 I CA 3.054 64.417 61.300 0.105 0.000 1.393 523 I CB -0.069 37.969 38.000 0.063 0.000 1.078 523 I HN -0.609 7.654 8.210 0.088 0.000 0.417 524 K N -0.572 119.887 120.400 0.099 0.000 2.001 524 K HA -0.314 4.053 4.320 0.078 0.000 0.214 524 K C 1.954 178.662 176.600 0.180 0.000 1.050 524 K CA 2.285 58.636 56.287 0.106 0.000 0.934 524 K CB -0.269 32.279 32.500 0.080 0.000 0.718 524 K HN -0.108 8.190 8.250 0.080 0.000 0.443 525 K N -0.656 119.866 120.400 0.202 0.000 2.243 525 K HA -0.157 4.361 4.320 0.328 0.000 0.232 525 K C -0.718 176.065 176.600 0.305 0.000 1.237 525 K CA 0.303 56.753 56.287 0.272 0.000 1.161 525 K CB -1.510 31.127 32.500 0.230 0.000 1.505 525 K HN -0.100 8.126 8.250 0.166 0.123 0.271 526 Q N 1.542 121.501 119.800 0.264 0.000 2.013 526 Q HA 0.043 4.519 4.340 0.227 0.000 0.158 526 Q C 0.548 176.635 176.000 0.145 0.000 0.689 526 Q CA 1.511 57.438 55.803 0.207 0.000 0.835 526 Q CB 1.208 30.049 28.738 0.172 0.000 1.165 526 Q HN 0.137 8.518 8.270 0.258 0.043 0.343 527 T N 4.184 118.834 114.554 0.159 0.000 2.833 527 T HA -0.373 4.042 4.350 0.108 0.000 0.269 527 T C 1.268 176.079 174.700 0.186 0.000 1.054 527 T CA 4.231 66.425 62.100 0.156 0.000 1.135 527 T CB -0.587 68.387 68.868 0.175 0.000 0.869 527 T HN -0.508 7.833 8.240 0.169 0.000 0.466 528 A N 1.214 124.187 122.820 0.255 0.000 1.903 528 A HA -0.308 4.176 4.320 0.273 0.000 0.219 528 A C 1.505 179.130 177.584 0.068 0.000 1.191 528 A CA 3.102 55.284 52.037 0.241 0.000 0.638 528 A CB -0.746 18.479 19.000 0.376 0.000 0.823 528 A HN -0.217 8.081 8.150 0.280 0.021 0.451 529 L N -3.321 117.929 121.223 0.045 0.000 2.156 529 L HA -0.178 4.123 4.340 -0.066 0.000 0.208 529 L C 2.303 179.163 176.870 -0.018 0.000 1.095 529 L CA 1.760 56.584 54.840 -0.027 0.000 0.770 529 L CB -1.102 40.931 42.059 -0.042 0.000 0.914 529 L HN -0.605 7.679 8.230 0.089 0.000 0.439 530 V N 0.040 119.962 119.914 0.014 0.000 2.343 530 V HA -0.541 3.580 4.120 0.002 0.000 0.247 530 V C 1.465 177.566 176.094 0.011 0.000 1.051 530 V CA 4.650 66.959 62.300 0.015 0.000 1.036 530 V CB -0.445 31.400 31.823 0.036 0.000 0.654 530 V HN -0.628 7.476 8.190 0.042 0.112 0.451 531 E N 0.394 120.592 120.200 -0.004 0.000 2.085 531 E HA -0.480 3.873 4.350 0.004 0.000 0.194 531 E C 1.852 178.428 176.600 -0.039 0.000 0.994 531 E CA 3.765 60.141 56.400 -0.041 0.000 0.801 531 E CB -0.080 29.505 29.700 -0.191 0.000 0.743 531 E HN 0.075 8.441 8.360 0.010 0.000 0.453 532 L N -3.316 117.867 121.223 -0.066 0.000 2.131 532 L HA -0.324 3.965 4.340 -0.085 0.000 0.210 532 L C 1.991 178.848 176.870 -0.022 0.000 1.092 532 L CA 3.258 58.060 54.840 -0.063 0.000 0.759 532 L CB -0.051 41.959 42.059 -0.082 0.000 0.903 532 L HN -0.607 7.485 8.230 -0.073 0.094 0.435 533 V N -0.875 119.032 119.914 -0.013 0.000 2.307 533 V HA -0.496 3.618 4.120 -0.010 0.000 0.245 533 V C 1.707 177.811 176.094 0.017 0.000 1.045 533 V CA 3.229 65.529 62.300 0.000 0.000 1.024 533 V CB -0.375 31.451 31.823 0.005 0.000 0.651 533 V HN -0.693 7.364 8.190 -0.016 0.123 0.449 534 K N -1.958 118.463 120.400 0.035 0.000 2.097 534 K HA -0.263 4.131 4.320 0.123 0.000 0.206 534 K C 2.340 178.883 176.600 -0.095 0.000 1.049 534 K CA 2.885 59.200 56.287 0.047 0.000 0.933 534 K CB 0.083 32.636 32.500 0.088 0.000 0.717 534 K HN -0.481 7.788 8.250 0.033 0.000 0.442 535 H N -2.534 116.447 119.070 -0.149 0.000 2.428 535 H HA -0.142 4.244 4.556 -0.283 0.000 0.296 535 H C 0.425 175.627 175.328 -0.210 0.000 1.062 535 H CA 2.598 58.514 56.048 -0.221 0.000 1.350 535 H CB 1.018 30.653 29.762 -0.212 0.000 1.403 535 H HN -0.231 8.088 8.280 0.066 0.000 0.533 536 K N -4.259 116.129 120.400 -0.020 0.000 2.800 536 K HA 0.364 4.636 4.320 -0.081 0.000 0.275 536 K C -2.867 173.714 176.600 -0.032 0.000 1.294 536 K CA -2.279 53.981 56.287 -0.045 0.000 1.014 536 K CB -0.337 32.146 32.500 -0.028 0.000 1.380 536 K HN -0.524 7.611 8.250 0.002 0.116 0.543 537 P HA -0.157 4.298 4.420 -0.003 -0.037 0.272 537 P C -0.574 176.718 177.300 -0.014 0.000 1.243 537 P CA -0.189 62.906 63.100 -0.008 0.000 0.803 537 P CB 0.453 32.159 31.700 0.010 0.000 0.974 538 K N -2.142 118.251 120.400 -0.011 0.000 6.195 538 K HA -0.272 4.041 4.320 -0.012 0.000 0.682 538 K C -1.783 174.805 176.600 -0.020 0.000 1.565 538 K CA 0.249 56.527 56.287 -0.014 0.000 1.637 538 K CB -0.914 31.578 32.500 -0.012 0.000 1.930 538 K HN 0.112 8.358 8.250 -0.006 0.000 0.344 539 A N 3.329 126.135 122.820 -0.023 0.000 2.387 539 A HA 0.303 4.605 4.320 -0.029 0.000 0.298 539 A C -1.573 175.996 177.584 -0.026 0.000 1.165 539 A CA -0.709 51.311 52.037 -0.028 0.000 0.814 539 A CB 2.007 20.985 19.000 -0.036 0.000 1.357 539 A HN -0.255 7.882 8.150 -0.021 0.000 0.443 540 T N -0.363 114.174 114.554 -0.028 0.000 2.762 540 T HA 0.199 4.537 4.350 -0.021 0.000 0.303 540 T C 0.506 175.190 174.700 -0.026 0.000 0.977 540 T CA -0.854 61.231 62.100 -0.024 0.000 0.961 540 T CB 0.189 69.044 68.868 -0.023 0.000 0.944 540 T HN -0.046 8.175 8.240 -0.032 0.000 0.481 541 K N 5.623 126.010 120.400 -0.023 0.000 2.057 541 K HA -0.368 3.936 4.320 -0.026 0.000 0.207 541 K C 1.081 177.670 176.600 -0.017 0.000 1.049 541 K CA 3.240 59.514 56.287 -0.022 0.000 0.931 541 K CB -0.595 31.893 32.500 -0.020 0.000 0.714 541 K HN 0.493 8.731 8.250 -0.021 0.000 0.440 542 E N -0.217 119.974 120.200 -0.014 0.000 2.085 542 E HA -0.334 4.012 4.350 -0.007 0.000 0.194 542 E C 2.436 179.028 176.600 -0.012 0.000 0.994 542 E CA 3.065 59.459 56.400 -0.010 0.000 0.801 542 E CB -1.058 28.636 29.700 -0.009 0.000 0.743 542 E HN 0.385 8.736 8.360 -0.014 0.000 0.453 543 Q N -1.386 118.403 119.800 -0.017 0.000 2.187 543 Q HA -0.161 4.170 4.340 -0.016 0.000 0.199 543 Q C 2.391 178.375 176.000 -0.027 0.000 0.957 543 Q CA 2.397 58.188 55.803 -0.020 0.000 0.857 543 Q CB -0.302 28.422 28.738 -0.024 0.000 0.929 543 Q HN -0.048 8.204 8.270 -0.019 0.007 0.453 544 L N 0.061 121.264 121.223 -0.033 0.000 2.083 544 L HA -0.387 3.916 4.340 -0.062 0.000 0.209 544 L C 1.421 178.273 176.870 -0.030 0.000 1.083 544 L CA 3.359 58.172 54.840 -0.044 0.000 0.752 544 L CB -0.175 41.856 42.059 -0.046 0.000 0.899 544 L HN 0.143 8.269 8.230 -0.030 0.087 0.433 545 K N -0.859 119.532 120.400 -0.014 0.000 2.103 545 K HA -0.424 3.901 4.320 0.007 0.000 0.207 545 K C 1.766 178.370 176.600 0.006 0.000 1.048 545 K CA 3.481 59.769 56.287 0.001 0.000 0.930 545 K CB -0.180 32.322 32.500 0.004 0.000 0.716 545 K HN -0.297 7.935 8.250 -0.015 0.009 0.444 546 A N -1.723 121.097 122.820 0.000 0.000 1.858 546 A HA -0.184 4.143 4.320 0.012 0.000 0.216 546 A C 2.707 180.300 177.584 0.014 0.000 1.190 546 A CA 2.741 54.782 52.037 0.006 0.000 0.617 546 A CB -0.917 18.083 19.000 -0.000 0.000 0.827 546 A HN -0.704 7.340 8.150 -0.006 0.102 0.443 547 V N -0.685 119.228 119.914 -0.002 0.000 2.469 547 V HA -0.503 3.632 4.120 0.025 0.000 0.251 547 V C 1.771 177.894 176.094 0.048 0.000 1.064 547 V CA 3.966 66.268 62.300 0.003 0.000 1.066 547 V CB -0.979 30.804 31.823 -0.066 0.000 0.667 547 V HN -0.608 7.571 8.190 -0.018 0.000 0.461 548 M N -0.749 118.870 119.600 0.031 0.000 2.144 548 M HA -0.464 4.074 4.480 0.096 0.000 0.260 548 M C 1.728 178.103 176.300 0.125 0.000 1.067 548 M CA 4.139 59.487 55.300 0.080 0.000 1.095 548 M CB -0.623 32.009 32.600 0.054 0.000 1.365 548 M HN -0.289 7.885 8.290 0.005 0.119 0.406 549 D N -1.555 118.898 120.400 0.088 0.000 2.162 549 D HA -0.227 4.459 4.640 0.076 0.000 0.203 549 D C 2.023 178.385 176.300 0.102 0.000 0.967 549 D CA 3.534 57.582 54.000 0.079 0.000 0.840 549 D CB 0.110 40.939 40.800 0.049 0.000 0.972 549 D HN -0.557 7.727 8.370 0.063 0.124 0.482 550 D N -0.017 120.453 120.400 0.118 0.000 2.183 550 D HA -0.196 4.502 4.640 0.096 0.000 0.203 550 D C 2.125 178.557 176.300 0.220 0.000 0.969 550 D CA 2.627 56.706 54.000 0.131 0.000 0.842 550 D CB 0.271 41.132 40.800 0.102 0.000 0.957 550 D HN -0.916 7.423 8.370 0.102 0.093 0.484 551 F N 0.322 120.309 119.950 0.061 0.000 2.216 551 F HA -0.465 4.150 4.527 0.147 0.000 0.300 551 F C 0.965 176.842 175.800 0.128 0.000 1.085 551 F CA 2.628 60.696 58.000 0.113 0.000 1.326 551 F CB -0.187 38.871 39.000 0.097 0.000 1.027 551 F HN 0.521 8.923 8.300 0.346 0.106 0.497 552 A N -2.274 120.656 122.820 0.183 0.000 1.972 552 A HA -0.338 4.015 4.320 0.056 0.000 0.219 552 A C 1.442 179.035 177.584 0.015 0.000 1.169 552 A CA 2.958 55.038 52.037 0.073 0.000 0.635 552 A CB -1.150 17.890 19.000 0.067 0.000 0.810 552 A HN -0.317 7.946 8.150 0.219 0.019 0.446 553 A N -1.251 121.593 122.820 0.041 0.000 1.874 553 A HA -0.231 4.079 4.320 -0.017 0.000 0.214 553 A C 1.281 178.857 177.584 -0.013 0.000 1.189 553 A CA 2.240 54.284 52.037 0.012 0.000 0.615 553 A CB -0.417 18.605 19.000 0.037 0.000 0.830 553 A HN -0.704 7.370 8.150 0.084 0.126 0.443 554 F N 0.274 120.136 119.950 -0.147 0.000 2.063 554 F HA -0.443 3.977 4.527 -0.178 0.000 0.298 554 F C 1.677 177.309 175.800 -0.280 0.000 1.109 554 F CA 3.309 61.176 58.000 -0.222 0.000 1.212 554 F CB 0.110 38.943 39.000 -0.279 0.000 0.973 554 F HN -0.567 7.835 8.300 0.169 0.000 0.480 555 V N -1.683 117.998 119.914 -0.388 0.000 2.469 555 V HA -0.461 3.316 4.120 -0.571 0.000 0.251 555 V C 1.598 177.502 176.094 -0.318 0.000 1.064 555 V CA 3.618 65.670 62.300 -0.412 0.000 1.066 555 V CB -0.467 31.210 31.823 -0.243 0.000 0.667 555 V HN -0.371 7.679 8.190 -0.233 0.000 0.461 556 E N -0.692 119.372 120.200 -0.227 0.000 2.023 556 E HA -0.349 3.918 4.350 -0.137 0.000 0.196 556 E C 2.730 179.196 176.600 -0.224 0.000 1.003 556 E CA 3.154 59.451 56.400 -0.171 0.000 0.809 556 E CB -0.495 29.139 29.700 -0.111 0.000 0.755 556 E HN -0.765 7.353 8.360 -0.186 0.130 0.449 557 K N -0.739 119.499 120.400 -0.270 0.000 2.217 557 K HA -0.143 4.043 4.320 -0.224 0.000 0.202 557 K C 2.400 178.721 176.600 -0.464 0.000 1.051 557 K CA 1.549 57.660 56.287 -0.295 0.000 0.952 557 K CB -0.497 31.859 32.500 -0.240 0.000 0.736 557 K HN -0.524 7.575 8.250 -0.251 0.000 0.453 558 C N -3.153 115.733 119.300 -0.689 0.000 2.398 558 C HA -0.284 3.432 4.460 -1.240 0.000 0.282 558 C C -0.542 173.873 174.990 -0.958 0.000 1.275 558 C CA 3.266 61.639 59.018 -1.074 0.000 1.797 558 C CB -0.842 26.249 27.740 -1.083 0.000 1.991 558 C HN 0.177 7.900 8.230 -0.675 0.102 0.505 559 C N -1.847 117.187 119.300 -0.443 0.000 3.498 559 C HA -0.001 4.334 4.460 -0.210 0.000 0.218 559 C C -1.651 173.253 174.990 -0.144 0.000 1.284 559 C CA -0.712 58.187 59.018 -0.200 0.000 1.343 559 C CB -0.385 27.357 27.740 0.003 0.000 1.825 559 C HN -0.699 7.270 8.230 -0.378 0.035 0.518 560 K N 3.026 123.327 120.400 -0.164 0.000 3.118 560 K HA 0.033 4.303 4.320 -0.083 0.000 0.157 560 K C -2.194 174.342 176.600 -0.108 0.000 1.043 560 K CA 0.333 56.551 56.287 -0.115 0.000 1.073 560 K CB 1.099 33.531 32.500 -0.115 0.000 0.685 560 K HN -0.217 7.905 8.250 -0.214 0.000 0.390 561 A N -1.295 121.458 122.820 -0.111 0.000 2.532 561 A HA 0.303 4.576 4.320 -0.078 0.000 0.290 561 A C -0.365 177.179 177.584 -0.067 0.000 1.143 561 A CA -0.982 50.999 52.037 -0.093 0.000 0.728 561 A CB 2.577 21.507 19.000 -0.117 0.000 1.317 561 A HN -0.496 7.582 8.150 -0.119 0.000 0.414 562 D N -1.427 118.941 120.400 -0.052 0.000 2.117 562 D HA -0.280 4.342 4.640 -0.030 0.000 0.198 562 D C -0.183 176.097 176.300 -0.033 0.000 0.982 562 D CA 2.232 56.211 54.000 -0.036 0.000 0.828 562 D CB -0.126 40.656 40.800 -0.030 0.000 0.967 562 D HN 0.247 8.586 8.370 -0.053 0.000 0.464 563 D N -0.033 120.342 120.400 -0.042 0.000 3.088 563 D HA 0.154 4.782 4.640 -0.021 0.000 0.310 563 D C 0.163 176.432 176.300 -0.052 0.000 1.351 563 D CA -1.038 52.941 54.000 -0.034 0.000 0.921 563 D CB -0.226 40.557 40.800 -0.029 0.000 1.045 563 D HN -0.097 8.242 8.370 -0.051 0.000 0.504 564 K N -0.190 120.174 120.400 -0.059 0.000 2.148 564 K HA -0.328 3.868 4.320 -0.207 0.000 0.204 564 K C 1.396 177.998 176.600 0.004 0.000 1.050 564 K CA 2.992 59.211 56.287 -0.114 0.000 0.942 564 K CB -0.023 32.408 32.500 -0.116 0.000 0.724 564 K HN -0.165 8.003 8.250 -0.042 0.057 0.446 565 E N -0.203 120.042 120.200 0.075 0.000 2.049 565 E HA -0.318 4.159 4.350 0.213 0.000 0.198 565 E C 2.252 178.907 176.600 0.091 0.000 1.007 565 E CA 3.303 59.770 56.400 0.113 0.000 0.809 565 E CB -0.581 29.139 29.700 0.034 0.000 0.749 565 E HN 0.451 8.815 8.360 0.039 0.020 0.450 566 T N 1.906 116.481 114.554 0.034 0.000 2.821 566 T HA -0.299 4.074 4.350 0.038 0.000 0.267 566 T C 1.609 176.323 174.700 0.023 0.000 1.046 566 T CA 4.008 66.124 62.100 0.026 0.000 1.139 566 T CB -0.169 68.703 68.868 0.006 0.000 0.871 566 T HN -0.278 7.971 8.240 0.015 0.000 0.454 567 C N 2.122 121.402 119.300 -0.033 0.000 2.413 567 C HA -0.491 3.932 4.460 -0.062 0.000 0.276 567 C C 1.888 176.832 174.990 -0.078 0.000 1.236 567 C CA 5.749 64.707 59.018 -0.101 0.000 1.735 567 C CB -0.653 26.949 27.740 -0.230 0.000 2.031 567 C HN -0.571 7.559 8.230 -0.048 0.072 0.474 568 F N -1.420 118.484 119.950 -0.076 0.000 2.120 568 F HA -0.435 3.999 4.527 -0.154 0.000 0.300 568 F C 1.389 177.196 175.800 0.012 0.000 1.095 568 F CA 4.006 61.962 58.000 -0.074 0.000 1.249 568 F CB -1.071 37.900 39.000 -0.049 0.000 0.995 568 F HN 0.397 8.688 8.300 -0.014 0.000 0.480 569 A N -2.571 120.385 122.820 0.226 0.000 1.835 569 A HA -0.221 4.246 4.320 0.246 0.000 0.213 569 A C 2.374 180.042 177.584 0.140 0.000 1.210 569 A CA 2.588 54.736 52.037 0.185 0.000 0.605 569 A CB -0.428 18.649 19.000 0.127 0.000 0.860 569 A HN -0.742 7.422 8.150 0.193 0.101 0.447 570 E N -1.109 119.145 120.200 0.090 0.000 2.021 570 E HA -0.450 3.941 4.350 0.068 0.000 0.200 570 E C 2.667 179.312 176.600 0.074 0.000 1.015 570 E CA 3.753 60.193 56.400 0.066 0.000 0.824 570 E CB -0.267 29.454 29.700 0.036 0.000 0.762 570 E HN 0.261 8.666 8.360 0.077 0.000 0.454 571 E N -2.011 118.230 120.200 0.068 0.000 2.110 571 E HA -0.243 4.158 4.350 0.085 0.000 0.193 571 E C 2.558 179.248 176.600 0.150 0.000 0.988 571 E CA 2.803 59.267 56.400 0.106 0.000 0.804 571 E CB -0.508 29.258 29.700 0.110 0.000 0.745 571 E HN 0.157 8.443 8.360 0.039 0.098 0.458 572 G N -0.974 107.922 108.800 0.160 0.000 2.432 572 G HA2 -0.270 3.737 3.960 0.079 0.000 0.219 572 G HA3 -0.270 3.936 3.960 0.155 -0.153 0.219 572 G C 1.312 176.325 174.900 0.189 0.000 1.135 572 G CA 1.689 46.874 45.100 0.142 0.000 0.767 572 G HN -0.553 7.654 8.290 0.144 0.170 0.550 573 K N 1.205 121.705 120.400 0.167 0.000 2.076 573 K HA -0.167 4.259 4.320 0.176 0.000 0.204 573 K C 2.148 178.800 176.600 0.087 0.000 1.051 573 K CA 2.702 59.073 56.287 0.141 0.000 0.949 573 K CB 0.014 32.585 32.500 0.119 0.000 0.726 573 K HN 0.045 8.178 8.250 0.153 0.209 0.443 574 K N 0.153 120.591 120.400 0.064 0.000 2.034 574 K HA -0.350 3.989 4.320 0.032 0.000 0.214 574 K C 2.320 178.927 176.600 0.010 0.000 1.051 574 K CA 3.357 59.664 56.287 0.033 0.000 0.931 574 K CB -0.263 32.253 32.500 0.026 0.000 0.715 574 K HN -0.337 7.957 8.250 0.074 0.000 0.446 575 L N -1.147 120.067 121.223 -0.015 0.000 2.043 575 L HA -0.302 3.995 4.340 -0.071 0.000 0.212 575 L C 1.990 178.855 176.870 -0.008 0.000 1.075 575 L CA 3.358 58.165 54.840 -0.056 0.000 0.752 575 L CB -0.277 41.692 42.059 -0.150 0.000 0.891 575 L HN -0.670 7.555 8.230 -0.010 0.000 0.432 576 V N -2.288 117.650 119.914 0.040 0.000 2.515 576 V HA -0.549 3.586 4.120 0.026 0.000 0.250 576 V C 1.374 177.483 176.094 0.025 0.000 1.058 576 V CA 3.698 66.025 62.300 0.045 0.000 1.064 576 V CB -0.423 31.454 31.823 0.090 0.000 0.675 576 V HN -0.827 7.314 8.190 0.066 0.089 0.461 577 A N 0.181 123.018 122.820 0.028 0.000 1.902 577 A HA -0.306 4.029 4.320 0.024 0.000 0.217 577 A C 1.624 179.213 177.584 0.008 0.000 1.181 577 A CA 3.056 55.105 52.037 0.021 0.000 0.623 577 A CB -0.828 18.186 19.000 0.024 0.000 0.818 577 A HN 0.219 8.265 8.150 0.036 0.125 0.443 578 A N -2.617 120.202 122.820 -0.001 0.000 1.929 578 A HA -0.167 4.150 4.320 -0.005 0.000 0.216 578 A C 2.139 179.715 177.584 -0.013 0.000 1.176 578 A CA 2.762 54.794 52.037 -0.009 0.000 0.628 578 A CB -0.551 18.440 19.000 -0.016 0.000 0.816 578 A HN -0.204 7.946 8.150 -0.001 0.000 0.444 579 S N -1.103 114.586 115.700 -0.018 0.000 2.368 579 S HA -0.259 4.193 4.470 -0.030 0.000 0.224 579 S C 1.472 176.058 174.600 -0.023 0.000 1.029 579 S CA 2.641 60.824 58.200 -0.027 0.000 0.988 579 S CB -0.286 62.891 63.200 -0.038 0.000 0.838 579 S HN -0.421 7.880 8.310 -0.015 0.000 0.462 580 Q N 0.610 120.403 119.800 -0.013 0.000 2.152 580 Q HA -0.292 4.042 4.340 -0.010 0.000 0.206 580 Q C 1.780 177.781 176.000 0.002 0.000 0.985 580 Q CA 2.740 58.541 55.803 -0.003 0.000 0.863 580 Q CB -0.011 28.733 28.738 0.010 0.000 0.904 580 Q HN -0.154 8.004 8.270 -0.007 0.108 0.422 581 A N -2.106 120.714 122.820 -0.000 0.000 1.845 581 A HA -0.118 4.205 4.320 0.005 0.000 0.215 581 A C -0.627 176.955 177.584 -0.002 0.000 1.195 581 A CA 1.505 53.543 52.037 0.001 0.000 0.616 581 A CB 0.634 19.634 19.000 -0.000 0.000 0.832 581 A HN -0.564 7.571 8.150 -0.002 0.014 0.443 582 A N -5.902 116.913 122.820 -0.008 0.000 2.481 582 A HA 0.029 4.342 4.320 -0.012 0.000 0.295 582 A C -2.412 175.162 177.584 -0.017 0.000 0.986 582 A CA 0.027 52.057 52.037 -0.011 0.000 0.617 582 A CB 0.828 19.824 19.000 -0.007 0.000 1.364 582 A HN -0.602 7.542 8.150 -0.011 0.000 0.452 583 L N -0.165 121.046 121.223 -0.019 0.000 2.556 583 L HA 0.352 4.679 4.340 -0.023 0.000 0.243 583 L C 0.108 176.966 176.870 -0.019 0.000 1.331 583 L CA 0.386 55.212 54.840 -0.023 0.000 0.927 583 L CB -1.096 40.944 42.059 -0.031 0.000 1.219 583 L HN 0.265 8.485 8.230 -0.017 0.000 0.490 584 G N 0.000 108.791 108.800 -0.015 0.000 5.446 584 G HA2 0.000 nan 3.960 nan 0.000 0.244 584 G HA3 0.000 3.952 3.960 -0.013 0.000 0.244 584 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 584 G HN 0.000 8.282 8.290 -0.014 0.000 0.925