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 1svj_1_A DATA FIRST_RESID 316 DATA SEQUENCE NRQASEFIPA QGVDEKTLAD AAQLASLADE TPEGRSIVIL AKQRFNLRER DATA SEQUENCE DVQSLHATFV PFTAQSRMSG INIDNRMIRK GSVDAIRRHV EANGGHFPTD DATA SEQUENCE VDQKVDQVAR QGATPLVVVE GSRVLGVIAL KDIVKG 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 316 N HA 0.000 4.724 4.740 -0.026 0.000 0.220 316 N C 0.000 175.498 175.510 -0.021 0.000 1.280 316 N CA 0.000 53.036 53.050 -0.023 0.000 0.885 316 N CB 0.000 38.477 38.487 -0.017 0.000 1.341 317 R N -0.034 120.450 120.500 -0.026 0.000 2.670 317 R HA 0.364 4.798 4.340 -0.013 -0.102 0.289 317 R C -1.303 174.985 176.300 -0.021 0.000 0.965 317 R CA -0.881 55.206 56.100 -0.021 0.000 0.899 317 R CB 2.628 32.912 30.300 -0.026 0.000 1.173 317 R HN -0.119 8.130 8.270 -0.035 0.000 0.456 318 Q N 0.635 120.430 119.800 -0.008 0.000 2.397 318 Q HA 0.353 4.684 4.340 -0.014 0.000 0.275 318 Q C -1.916 174.091 176.000 0.012 0.000 1.090 318 Q CA -1.717 54.084 55.803 -0.004 0.000 0.809 318 Q CB 4.897 33.636 28.738 0.002 0.000 1.362 318 Q HN -0.006 8.262 8.270 -0.002 0.000 0.431 319 A N 1.972 124.802 122.820 0.016 0.000 2.540 319 A HA -0.180 4.167 4.320 0.046 0.000 0.239 319 A C -0.664 176.970 177.584 0.082 0.000 1.061 319 A CA 0.962 53.027 52.037 0.046 0.000 0.758 319 A CB -0.103 18.915 19.000 0.029 0.000 0.991 319 A HN 0.716 8.867 8.150 0.002 0.000 0.502 320 S N 2.063 117.827 115.700 0.106 0.000 2.613 320 S HA 0.185 4.712 4.470 0.096 0.000 0.235 320 S C -0.235 174.463 174.600 0.164 0.000 1.073 320 S CA 0.840 59.105 58.200 0.108 0.000 0.899 320 S CB 1.833 65.074 63.200 0.069 0.000 0.818 320 S HN 0.206 8.580 8.310 0.106 0.000 0.484 321 E N -0.054 120.273 120.200 0.213 0.000 2.401 321 E HA 0.121 4.652 4.350 0.301 0.000 0.283 321 E C -2.641 174.132 176.600 0.288 0.000 1.053 321 E CA 0.023 56.561 56.400 0.231 0.000 0.842 321 E CB 3.570 33.323 29.700 0.088 0.000 1.222 321 E HN -0.612 7.864 8.360 0.192 0.000 0.429 322 F N -1.193 118.784 119.950 0.045 0.000 2.565 322 F HA 0.917 5.532 4.527 -0.006 -0.092 0.313 322 F C -1.544 174.222 175.800 -0.058 0.000 1.091 322 F CA -2.494 55.495 58.000 -0.018 0.000 0.915 322 F CB 2.714 41.688 39.000 -0.043 0.000 1.208 322 F HN -0.188 7.824 8.300 -0.479 0.000 0.453 323 I N 1.144 121.728 120.570 0.024 0.000 2.530 323 I HA 0.494 4.565 4.170 -0.165 0.000 0.297 323 I C -2.447 173.674 176.117 0.007 0.000 1.011 323 I CA -3.673 57.593 61.300 -0.056 0.000 1.107 323 I CB 3.082 41.071 38.000 -0.019 0.000 1.285 323 I HN 0.362 8.636 8.210 0.106 0.000 0.436 324 P HA 0.140 4.706 4.420 0.035 -0.125 0.275 324 P C -1.215 176.101 177.300 0.026 0.000 1.227 324 P CA -1.110 61.994 63.100 0.007 0.000 0.781 324 P CB 0.128 31.814 31.700 -0.022 0.000 0.906 325 A N 1.890 124.736 122.820 0.044 0.000 2.386 325 A HA -0.094 4.264 4.320 0.064 0.000 0.248 325 A C -0.698 176.912 177.584 0.043 0.000 1.082 325 A CA -0.507 51.564 52.037 0.058 0.000 0.789 325 A CB 0.911 19.958 19.000 0.078 0.000 1.025 325 A HN 0.546 8.632 8.150 0.046 0.091 0.490 326 Q N 1.428 121.254 119.800 0.044 0.000 2.263 326 Q HA -0.231 4.122 4.340 0.021 0.000 0.289 326 Q C 0.996 177.012 176.000 0.026 0.000 1.061 326 Q CA 2.049 57.869 55.803 0.028 0.000 0.927 326 Q CB -0.102 28.651 28.738 0.026 0.000 1.154 326 Q HN 0.207 8.510 8.270 0.055 0.000 0.378 327 G N 4.566 113.378 108.800 0.019 0.000 2.179 327 G HA2 -0.217 3.752 3.960 0.014 0.000 0.220 327 G HA3 -0.217 3.756 3.960 0.021 0.000 0.220 327 G C -1.343 173.568 174.900 0.018 0.000 0.990 327 G CA -0.291 44.819 45.100 0.018 0.000 0.646 327 G HN 0.457 8.756 8.290 0.015 0.000 0.517 328 V N 0.252 120.176 119.914 0.017 0.000 2.760 328 V HA 0.096 4.224 4.120 0.013 0.000 0.309 328 V C -1.479 174.617 176.094 0.003 0.000 1.077 328 V CA -1.234 61.074 62.300 0.013 0.000 0.910 328 V CB 2.798 34.633 31.823 0.020 0.000 1.008 328 V HN -0.554 7.593 8.190 0.017 0.053 0.424 329 D N 5.809 126.209 120.400 -0.001 0.000 2.362 329 D HA 0.007 4.634 4.640 -0.022 0.000 0.242 329 D C 0.517 176.787 176.300 -0.050 0.000 1.132 329 D CA -0.572 53.417 54.000 -0.019 0.000 0.907 329 D CB 1.577 42.376 40.800 -0.002 0.000 1.195 329 D HN 0.116 8.489 8.370 0.006 0.000 0.429 330 E N 3.550 123.670 120.200 -0.132 0.000 2.110 330 E HA -0.422 3.852 4.350 -0.127 0.000 0.193 330 E C 1.704 178.186 176.600 -0.198 0.000 0.988 330 E CA 4.069 60.311 56.400 -0.264 0.000 0.804 330 E CB 0.149 29.474 29.700 -0.626 0.000 0.745 330 E HN 0.417 8.701 8.360 -0.126 0.000 0.458 331 K N -1.721 118.554 120.400 -0.208 0.000 2.063 331 K HA -0.284 4.050 4.320 0.023 0.000 0.208 331 K C 1.939 178.561 176.600 0.037 0.000 1.048 331 K CA 3.706 59.986 56.287 -0.011 0.000 0.928 331 K CB -0.695 31.861 32.500 0.093 0.000 0.713 331 K HN 0.097 8.238 8.250 -0.182 0.000 0.442 332 T N 0.987 115.552 114.554 0.017 0.000 2.720 332 T HA -0.368 3.993 4.350 0.019 0.000 0.268 332 T C 1.717 176.423 174.700 0.010 0.000 1.037 332 T CA 4.590 66.699 62.100 0.016 0.000 1.144 332 T CB -0.343 68.532 68.868 0.012 0.000 0.864 332 T HN -0.168 7.997 8.240 0.002 0.077 0.444 333 L N 0.871 122.109 121.223 0.026 0.000 2.079 333 L HA -0.329 4.015 4.340 0.008 0.000 0.210 333 L C 0.710 177.535 176.870 -0.075 0.000 1.081 333 L CA 3.024 57.881 54.840 0.028 0.000 0.752 333 L CB -0.735 41.400 42.059 0.127 0.000 0.896 333 L HN -0.194 7.964 8.230 0.026 0.088 0.433 334 A N -1.051 121.716 122.820 -0.087 0.000 1.898 334 A HA -0.410 3.388 4.320 -0.870 0.000 0.216 334 A C 1.929 179.398 177.584 -0.192 0.000 1.181 334 A CA 3.326 55.121 52.037 -0.404 0.000 0.620 334 A CB -0.655 18.240 19.000 -0.175 0.000 0.819 334 A HN 0.494 8.601 8.150 0.099 0.102 0.442 335 D N -0.398 119.962 120.400 -0.067 0.000 2.084 335 D HA -0.297 4.325 4.640 -0.028 0.000 0.194 335 D C 2.150 178.422 176.300 -0.047 0.000 0.990 335 D CA 3.180 57.159 54.000 -0.035 0.000 0.826 335 D CB -0.516 40.284 40.800 -0.000 0.000 0.971 335 D HN -0.168 8.186 8.370 -0.027 0.000 0.453 336 A N -1.394 121.398 122.820 -0.046 0.000 1.969 336 A HA -0.164 4.138 4.320 -0.031 0.000 0.218 336 A C 1.909 179.454 177.584 -0.065 0.000 1.169 336 A CA 2.809 54.820 52.037 -0.042 0.000 0.635 336 A CB -0.750 18.232 19.000 -0.030 0.000 0.810 336 A HN -0.324 7.802 8.150 -0.040 0.000 0.445 337 A N -1.954 120.798 122.820 -0.113 0.000 1.940 337 A HA -0.373 3.878 4.320 -0.115 0.000 0.219 337 A C 1.422 178.937 177.584 -0.115 0.000 1.176 337 A CA 2.652 54.598 52.037 -0.151 0.000 0.631 337 A CB -0.780 18.031 19.000 -0.315 0.000 0.814 337 A HN -0.024 7.840 8.150 -0.131 0.208 0.446 338 Q N -2.998 116.742 119.800 -0.099 0.000 1.994 338 Q HA -0.124 4.179 4.340 -0.061 0.000 0.198 338 Q C 3.279 179.277 176.000 -0.003 0.000 0.976 338 Q CA 2.416 58.188 55.803 -0.052 0.000 0.828 338 Q CB 0.734 29.449 28.738 -0.039 0.000 0.894 338 Q HN -0.539 7.533 8.270 -0.110 0.133 0.432 339 L N -2.708 118.518 121.223 0.004 0.000 2.083 339 L HA -0.233 4.160 4.340 0.088 0.000 0.209 339 L C 2.266 179.166 176.870 0.050 0.000 1.083 339 L CA 3.073 57.938 54.840 0.040 0.000 0.752 339 L CB -0.829 41.231 42.059 0.003 0.000 0.899 339 L HN -0.279 7.942 8.230 -0.013 0.000 0.433 340 A N -2.327 120.500 122.820 0.013 0.000 2.067 340 A HA -0.129 4.286 4.320 0.023 -0.082 0.219 340 A C 0.556 178.165 177.584 0.042 0.000 1.158 340 A CA 2.163 54.210 52.037 0.017 0.000 0.661 340 A CB -0.091 18.898 19.000 -0.018 0.000 0.801 340 A HN 0.063 8.196 8.150 -0.010 0.011 0.452 341 S N -4.577 111.139 115.700 0.027 0.000 2.554 341 S HA 0.114 4.637 4.470 0.028 -0.036 0.226 341 S C 0.498 175.115 174.600 0.028 0.000 0.980 341 S CA -0.576 57.635 58.200 0.017 0.000 0.939 341 S CB 0.989 64.174 63.200 -0.025 0.000 0.832 341 S HN -0.392 7.726 8.310 0.013 0.199 0.486 342 L N 0.789 122.057 121.223 0.075 0.000 2.056 342 L HA -0.188 4.160 4.340 0.015 0.000 0.207 342 L C 0.904 177.761 176.870 -0.023 0.000 1.078 342 L CA 2.250 57.122 54.840 0.054 0.000 0.749 342 L CB 0.095 42.285 42.059 0.219 0.000 0.901 342 L HN -0.763 7.365 8.230 0.110 0.168 0.433 343 A N -5.372 117.472 122.820 0.040 0.000 2.308 343 A HA 0.149 4.397 4.320 -0.119 0.000 0.217 343 A C -1.105 176.496 177.584 0.028 0.000 1.216 343 A CA -0.587 51.444 52.037 -0.010 0.000 0.864 343 A CB 0.698 19.753 19.000 0.092 0.000 0.902 343 A HN 0.125 8.358 8.150 0.138 0.000 0.499 344 D N -2.247 118.175 120.400 0.037 0.000 2.458 344 D HA -0.183 4.516 4.640 0.098 0.000 0.243 344 D C 0.207 176.492 176.300 -0.025 0.000 1.146 344 D CA -0.176 53.840 54.000 0.028 0.000 0.877 344 D CB 0.128 40.923 40.800 -0.009 0.000 1.176 344 D HN -0.252 7.962 8.370 0.033 0.175 0.461 345 E N 0.618 120.802 120.200 -0.027 0.000 2.463 345 E HA -0.012 4.311 4.350 -0.045 0.000 0.193 345 E C -0.230 176.316 176.600 -0.090 0.000 1.041 345 E CA -0.057 56.315 56.400 -0.046 0.000 0.879 345 E CB -0.162 29.530 29.700 -0.013 0.000 0.997 345 E HN 0.220 8.584 8.360 0.008 0.000 0.478 346 T N -2.345 112.119 114.554 -0.150 0.000 2.899 346 T HA 0.278 4.525 4.350 -0.171 0.000 0.295 346 T C -0.176 174.452 174.700 -0.120 0.000 1.033 346 T CA -3.169 58.821 62.100 -0.183 0.000 1.084 346 T CB 1.044 69.729 68.868 -0.305 0.000 0.979 346 T HN -0.768 7.296 8.240 -0.163 0.078 0.532 347 P HA -0.226 4.157 4.420 -0.061 0.000 0.216 347 P C 1.275 178.532 177.300 -0.070 0.000 1.150 347 P CA 2.193 65.250 63.100 -0.072 0.000 0.843 347 P CB 0.040 31.703 31.700 -0.062 0.000 0.787 348 E N -2.814 117.334 120.200 -0.087 0.000 2.204 348 E HA -0.290 4.136 4.350 -0.055 -0.109 0.195 348 E C 2.408 178.963 176.600 -0.074 0.000 0.990 348 E CA 2.540 58.895 56.400 -0.075 0.000 0.821 348 E CB -0.566 29.080 29.700 -0.090 0.000 0.750 348 E HN 0.289 8.576 8.360 -0.107 0.009 0.477 349 G N -1.532 107.214 108.800 -0.090 0.000 2.469 349 G HA2 -0.311 3.710 3.960 -0.069 0.000 0.220 349 G HA3 -0.311 3.742 3.960 -0.075 -0.138 0.220 349 G C 0.924 175.792 174.900 -0.054 0.000 1.136 349 G CA 1.955 47.011 45.100 -0.073 0.000 0.759 349 G HN 0.424 8.483 8.290 -0.112 0.163 0.562 350 R N 0.316 120.785 120.500 -0.051 0.000 2.093 350 R HA -0.256 4.062 4.340 -0.037 0.000 0.224 350 R C 2.219 178.499 176.300 -0.033 0.000 1.101 350 R CA 3.038 59.114 56.100 -0.039 0.000 0.979 350 R CB 0.141 30.419 30.300 -0.037 0.000 0.877 350 R HN -0.693 7.527 8.270 -0.057 0.017 0.441 351 S N 0.921 116.601 115.700 -0.033 0.000 2.382 351 S HA -0.334 4.129 4.470 -0.012 0.000 0.228 351 S C 2.064 176.649 174.600 -0.024 0.000 1.027 351 S CA 3.620 61.807 58.200 -0.021 0.000 0.991 351 S CB -0.244 62.944 63.200 -0.020 0.000 0.823 351 S HN -0.775 7.427 8.310 -0.040 0.085 0.469 352 I N 1.567 122.111 120.570 -0.044 0.000 2.202 352 I HA -0.429 3.696 4.170 -0.075 0.000 0.242 352 I C 1.270 177.335 176.117 -0.087 0.000 1.091 352 I CA 4.138 65.394 61.300 -0.074 0.000 1.368 352 I CB -0.180 37.770 38.000 -0.083 0.000 1.058 352 I HN 0.343 8.514 8.210 -0.047 0.010 0.410 353 V N -0.256 119.621 119.914 -0.062 0.000 2.490 353 V HA -0.360 3.721 4.120 -0.066 0.000 0.250 353 V C 2.397 178.473 176.094 -0.030 0.000 1.061 353 V CA 3.235 65.505 62.300 -0.050 0.000 1.064 353 V CB -1.143 30.661 31.823 -0.032 0.000 0.670 353 V HN -0.780 7.379 8.190 -0.053 0.000 0.461 354 I N -1.165 119.394 120.570 -0.017 0.000 2.439 354 I HA -0.482 3.694 4.170 0.010 0.000 0.251 354 I C 1.739 177.873 176.117 0.028 0.000 1.139 354 I CA 3.951 65.254 61.300 0.006 0.000 1.438 354 I CB -0.384 37.620 38.000 0.005 0.000 1.085 354 I HN -0.408 7.770 8.210 -0.023 0.018 0.427 355 L N 1.017 122.251 121.223 0.018 0.000 2.042 355 L HA -0.389 4.031 4.340 0.134 0.000 0.210 355 L C 1.023 177.965 176.870 0.120 0.000 1.076 355 L CA 3.573 58.462 54.840 0.082 0.000 0.749 355 L CB -0.261 41.815 42.059 0.029 0.000 0.893 355 L HN -0.080 7.939 8.230 -0.011 0.204 0.432 356 A N -1.736 121.061 122.820 -0.039 0.000 1.902 356 A HA -0.438 3.885 4.320 0.006 0.000 0.217 356 A C 1.562 179.236 177.584 0.150 0.000 1.181 356 A CA 3.415 55.453 52.037 0.001 0.000 0.623 356 A CB -0.657 18.278 19.000 -0.108 0.000 0.818 356 A HN -0.069 8.016 8.150 -0.096 0.008 0.443 357 K N -2.249 118.203 120.400 0.087 0.000 2.025 357 K HA -0.342 4.238 4.320 0.088 -0.207 0.207 357 K C 2.672 179.327 176.600 0.092 0.000 1.049 357 K CA 2.623 58.959 56.287 0.083 0.000 0.933 357 K CB 0.141 32.668 32.500 0.046 0.000 0.714 357 K HN -0.640 7.637 8.250 0.046 0.000 0.438 358 Q N -2.911 116.942 119.800 0.090 0.000 2.083 358 Q HA -0.221 4.138 4.340 0.031 0.000 0.198 358 Q C 2.310 178.332 176.000 0.037 0.000 0.969 358 Q CA 2.400 58.236 55.803 0.056 0.000 0.838 358 Q CB -0.049 28.721 28.738 0.054 0.000 0.900 358 Q HN -0.246 8.077 8.270 0.089 0.000 0.436 359 R N -2.699 117.876 120.500 0.124 0.000 2.075 359 R HA -0.096 4.118 4.340 -0.210 0.000 0.226 359 R C 1.257 177.302 176.300 -0.424 0.000 1.114 359 R CA 2.400 58.459 56.100 -0.069 0.000 0.972 359 R CB 1.072 31.612 30.300 0.400 0.000 0.869 359 R HN -0.466 7.943 8.270 0.233 0.000 0.437 360 F N -5.933 114.114 119.950 0.161 0.000 2.671 360 F HA 0.107 4.683 4.527 0.080 0.000 0.303 360 F C -1.297 174.561 175.800 0.096 0.000 0.935 360 F CA 0.939 59.017 58.000 0.130 0.000 1.136 360 F CB 2.950 42.086 39.000 0.227 0.000 0.929 360 F HN -0.777 7.815 8.300 0.485 0.000 0.659 361 N N -0.858 118.007 118.700 0.275 0.000 2.875 361 N HA 0.124 4.940 4.740 0.128 0.000 0.253 361 N C -1.756 173.820 175.510 0.109 0.000 1.296 361 N CA -0.237 52.911 53.050 0.163 0.000 0.816 361 N CB 1.128 39.718 38.487 0.172 0.000 1.504 361 N HN -0.052 8.521 8.380 0.321 0.000 0.582 362 L N 2.564 123.833 121.223 0.076 0.000 2.737 362 L HA -0.171 4.199 4.340 0.051 0.000 0.288 362 L C -0.506 176.392 176.870 0.045 0.000 1.185 362 L CA 1.104 55.975 54.840 0.052 0.000 1.127 362 L CB -1.181 40.901 42.059 0.038 0.000 1.432 362 L HN 0.360 8.632 8.230 0.069 0.000 0.449 363 R N 3.126 123.652 120.500 0.043 0.000 2.799 363 R HA 0.199 4.560 4.340 0.034 0.000 0.270 363 R C -2.394 173.922 176.300 0.028 0.000 1.010 363 R CA -2.054 54.068 56.100 0.036 0.000 0.916 363 R CB 3.690 34.016 30.300 0.042 0.000 1.228 363 R HN -0.125 8.170 8.270 0.045 0.003 0.469 364 E N -0.070 120.147 120.200 0.029 0.000 2.549 364 E HA 0.232 4.664 4.350 0.025 -0.067 0.200 364 E C -1.262 175.363 176.600 0.041 0.000 0.732 364 E CA -1.318 55.101 56.400 0.031 0.000 0.987 364 E CB 2.475 32.194 29.700 0.033 0.000 1.810 364 E HN 0.101 8.479 8.360 0.030 0.000 0.377 365 R N -0.583 119.955 120.500 0.063 0.000 2.549 365 R HA 0.073 4.448 4.340 0.058 0.000 0.267 365 R C -1.035 175.306 176.300 0.067 0.000 1.045 365 R CA -0.256 55.893 56.100 0.082 0.000 1.115 365 R CB 0.667 31.071 30.300 0.174 0.000 1.121 365 R HN 0.083 8.393 8.270 0.067 0.000 0.543 366 D N 0.356 120.781 120.400 0.041 0.000 2.788 366 D HA 0.179 4.845 4.640 0.044 0.000 0.289 366 D C 0.031 176.335 176.300 0.006 0.000 1.340 366 D CA -0.657 53.360 54.000 0.029 0.000 0.831 366 D CB -0.225 40.583 40.800 0.013 0.000 1.103 366 D HN 0.269 8.653 8.370 0.023 0.000 0.476 367 V N 2.591 122.512 119.914 0.012 0.000 2.323 367 V HA -0.248 3.760 4.120 -0.186 0.000 0.244 367 V C 1.884 177.985 176.094 0.011 0.000 1.041 367 V CA 2.771 65.013 62.300 -0.096 0.000 1.025 367 V CB 0.012 31.695 31.823 -0.233 0.000 0.656 367 V HN -0.249 7.929 8.190 0.083 0.061 0.451 368 Q N -1.805 118.057 119.800 0.103 0.000 2.224 368 Q HA -0.213 4.203 4.340 0.128 0.000 0.203 368 Q C 1.277 177.329 176.000 0.087 0.000 0.970 368 Q CA 2.591 58.461 55.803 0.112 0.000 0.865 368 Q CB -0.499 28.309 28.738 0.116 0.000 0.922 368 Q HN 0.276 8.634 8.270 0.147 0.000 0.445 369 S N -2.107 113.632 115.700 0.064 0.000 2.425 369 S HA -0.057 4.443 4.470 0.050 0.000 0.225 369 S C 0.316 174.947 174.600 0.051 0.000 1.024 369 S CA 2.132 60.362 58.200 0.050 0.000 0.951 369 S CB 0.223 63.445 63.200 0.037 0.000 0.796 369 S HN -0.046 8.273 8.310 0.059 0.027 0.498 370 L N -2.728 118.522 121.223 0.045 0.000 2.640 370 L HA 0.078 4.446 4.340 0.046 0.000 0.230 370 L C -0.737 176.200 176.870 0.110 0.000 1.123 370 L CA -0.553 54.314 54.840 0.046 0.000 0.900 370 L CB 0.665 42.725 42.059 0.001 0.000 1.146 370 L HN -0.813 7.343 8.230 0.032 0.094 0.484 371 H N -1.018 118.034 119.070 -0.031 0.000 2.748 371 H HA -0.385 4.157 4.556 -0.015 0.005 0.322 371 H C -1.770 173.510 175.328 -0.081 0.000 1.208 371 H CA 0.483 56.511 56.048 -0.035 0.000 1.151 371 H CB -2.232 27.518 29.762 -0.020 0.000 1.505 371 H HN 0.138 8.258 8.280 0.106 0.223 0.429 372 A N -1.620 121.041 122.820 -0.265 0.000 2.242 372 A HA 0.224 4.386 4.320 -0.263 0.000 0.304 372 A C -1.147 176.128 177.584 -0.516 0.000 1.100 372 A CA -0.799 51.024 52.037 -0.356 0.000 0.860 372 A CB 2.384 21.173 19.000 -0.353 0.000 1.168 372 A HN -0.202 7.693 8.150 -0.204 0.133 0.503 373 T N 1.462 115.736 114.554 -0.467 0.000 2.807 373 T HA 0.332 4.482 4.350 -0.333 0.000 0.279 373 T C -1.037 173.392 174.700 -0.452 0.000 0.993 373 T CA -0.556 61.313 62.100 -0.386 0.000 0.970 373 T CB 1.861 70.613 68.868 -0.194 0.000 0.950 373 T HN 0.514 8.534 8.240 -0.368 0.000 0.441 374 F N 4.683 124.604 119.950 -0.049 0.000 2.375 374 F HA 0.067 4.578 4.527 -0.028 0.000 0.333 374 F C -0.312 175.474 175.800 -0.024 0.000 1.104 374 F CA -0.325 57.657 58.000 -0.030 0.000 1.149 374 F CB 1.277 40.263 39.000 -0.024 0.000 1.190 374 F HN 0.273 8.635 8.300 0.102 0.000 0.533 375 V N 2.975 122.982 119.914 0.156 0.000 2.325 375 V HA 0.408 4.572 4.120 0.072 0.000 0.280 375 V C -1.949 174.198 176.094 0.089 0.000 1.016 375 V CA -3.268 59.082 62.300 0.083 0.000 0.818 375 V CB 1.433 33.273 31.823 0.029 0.000 1.019 375 V HN 0.758 9.050 8.190 0.171 0.000 0.434 376 P HA -0.057 4.430 4.420 0.112 0.000 0.267 376 P C -0.534 176.829 177.300 0.105 0.000 1.201 376 P CA -0.616 62.542 63.100 0.097 0.000 0.775 376 P CB 0.347 32.089 31.700 0.070 0.000 0.854 377 F N 3.383 123.333 119.950 0.000 0.000 2.495 377 F HA -0.035 4.709 4.527 -0.007 -0.221 0.365 377 F C 0.022 175.820 175.800 -0.005 0.000 1.090 377 F CA 0.591 58.588 58.000 -0.006 0.000 1.235 377 F CB 1.256 40.249 39.000 -0.012 0.000 1.119 377 F HN 0.031 8.501 8.300 0.284 0.000 0.562 378 T N 3.228 117.393 114.554 -0.648 0.000 2.856 378 T HA 0.318 4.607 4.350 -0.101 0.000 0.283 378 T C -0.649 173.736 174.700 -0.526 0.000 1.008 378 T CA -2.576 59.305 62.100 -0.365 0.000 0.997 378 T CB 2.519 71.237 68.868 -0.250 0.000 0.992 378 T HN 0.169 7.805 8.240 -1.007 0.000 0.454 379 A N 4.319 127.075 122.820 -0.107 0.000 2.066 379 A HA -0.172 4.247 4.320 0.165 0.000 0.218 379 A C 1.357 178.905 177.584 -0.060 0.000 1.157 379 A CA 2.016 54.068 52.037 0.024 0.000 0.670 379 A CB -0.653 18.410 19.000 0.105 0.000 0.804 379 A HN 0.678 8.821 8.150 -0.011 0.000 0.453 380 Q N -2.435 117.309 119.800 -0.092 0.000 2.084 380 Q HA -0.245 4.072 4.340 -0.038 0.000 0.202 380 Q C 1.676 177.620 176.000 -0.093 0.000 0.978 380 Q CA 2.899 58.659 55.803 -0.071 0.000 0.844 380 Q CB 0.093 28.791 28.738 -0.066 0.000 0.898 380 Q HN 0.183 8.362 8.270 -0.101 0.030 0.426 381 S N -3.675 111.925 115.700 -0.166 0.000 2.524 381 S HA -0.013 4.402 4.470 -0.092 0.000 0.216 381 S C -0.372 174.114 174.600 -0.189 0.000 0.987 381 S CA -0.146 57.959 58.200 -0.157 0.000 0.909 381 S CB 0.371 63.465 63.200 -0.177 0.000 0.781 381 S HN -0.357 7.816 8.310 -0.228 0.000 0.521 382 R N -3.112 117.213 120.500 -0.292 0.000 3.336 382 R HA -0.433 3.974 4.340 0.055 -0.033 0.260 382 R C -2.202 173.985 176.300 -0.187 0.000 1.032 382 R CA 1.098 57.129 56.100 -0.115 0.000 0.693 382 R CB -2.734 27.622 30.300 0.094 0.000 1.134 382 R HN -0.221 7.685 8.270 -0.349 0.154 0.433 383 M N -7.457 111.573 119.600 -0.949 0.000 3.012 383 M HA 0.453 5.149 4.480 0.359 0.000 0.272 383 M C -2.532 173.527 176.300 -0.402 0.000 1.187 383 M CA -0.317 54.812 55.300 -0.286 0.000 0.813 383 M CB 4.641 37.157 32.600 -0.140 0.000 1.626 383 M HN -0.686 6.692 8.290 -1.520 0.000 0.507 384 S N -3.323 112.407 115.700 0.049 0.000 2.625 384 S HA 0.517 4.967 4.470 -0.034 0.000 0.271 384 S C -1.706 172.919 174.600 0.042 0.000 1.161 384 S CA -0.885 57.359 58.200 0.073 0.000 0.820 384 S CB 3.081 66.470 63.200 0.315 0.000 1.137 384 S HN 0.730 9.111 8.310 0.119 0.000 0.470 385 G N -1.345 107.476 108.800 0.036 0.000 2.427 385 G HA2 0.688 4.725 3.960 0.023 0.000 0.306 385 G HA3 0.688 4.717 3.960 -0.028 -0.086 0.306 385 G C -3.906 171.010 174.900 0.026 0.000 1.280 385 G CA 0.540 45.648 45.100 0.013 0.000 0.837 385 G HN 0.122 8.443 8.290 0.051 0.000 0.482 386 I N -1.924 118.640 120.570 -0.011 0.000 2.802 386 I HA 0.701 4.943 4.170 -0.058 -0.107 0.298 386 I C -3.124 172.939 176.117 -0.090 0.000 1.176 386 I CA -2.217 59.045 61.300 -0.062 0.000 1.025 386 I CB 3.986 41.940 38.000 -0.076 0.000 1.243 386 I HN 0.511 8.706 8.210 -0.024 0.000 0.424 387 N N 6.133 124.755 118.700 -0.131 0.000 2.258 387 N HA 0.647 5.345 4.740 -0.071 0.000 0.299 387 N C -1.961 173.465 175.510 -0.141 0.000 1.047 387 N CA -0.866 52.123 53.050 -0.102 0.000 0.814 387 N CB 3.748 42.192 38.487 -0.071 0.000 1.413 387 N HN 0.434 8.704 8.380 -0.182 0.000 0.478 388 I N 0.534 121.043 120.570 -0.103 0.000 2.994 388 I HA 0.470 4.569 4.170 -0.119 0.000 0.306 388 I C -1.178 174.908 176.117 -0.051 0.000 1.195 388 I CA -2.169 59.072 61.300 -0.098 0.000 1.001 388 I CB 4.111 42.047 38.000 -0.107 0.000 1.244 388 I HN 0.640 8.806 8.210 -0.074 0.000 0.437 389 D N 6.624 127.004 120.400 -0.033 0.000 2.600 389 D HA -0.416 4.219 4.640 -0.008 0.000 0.194 389 D C 0.301 176.593 176.300 -0.014 0.000 1.040 389 D CA 3.022 57.014 54.000 -0.013 0.000 0.871 389 D CB -0.323 40.477 40.800 0.000 0.000 0.973 389 D HN 0.377 8.726 8.370 -0.034 0.000 0.470 390 N N -4.128 114.563 118.700 -0.015 0.000 2.299 390 N HA -0.026 4.710 4.740 -0.007 0.000 0.187 390 N C -1.222 174.280 175.510 -0.013 0.000 1.099 390 N CA 0.426 53.470 53.050 -0.010 0.000 0.867 390 N CB 1.032 39.515 38.487 -0.007 0.000 0.974 390 N HN -0.136 8.233 8.380 -0.017 0.000 0.477 391 R N -2.418 118.070 120.500 -0.021 0.000 2.651 391 R HA 0.287 4.620 4.340 -0.011 0.000 0.278 391 R C -2.358 173.928 176.300 -0.025 0.000 1.010 391 R CA -0.754 55.334 56.100 -0.020 0.000 0.896 391 R CB 4.054 34.340 30.300 -0.025 0.000 1.211 391 R HN -0.034 8.049 8.270 -0.029 0.169 0.456 392 M N 1.807 121.400 119.600 -0.011 0.000 2.067 392 M HA 0.345 4.811 4.480 -0.024 0.000 0.286 392 M C -1.810 174.492 176.300 0.004 0.000 0.922 392 M CA -0.239 55.058 55.300 -0.006 0.000 0.937 392 M CB 2.395 35.003 32.600 0.012 0.000 1.550 392 M HN 0.477 8.766 8.290 -0.003 0.000 0.433 393 I N 2.919 123.479 120.570 -0.017 0.000 2.689 393 I HA 0.969 5.339 4.170 -0.015 -0.209 0.299 393 I C -1.634 174.449 176.117 -0.056 0.000 1.059 393 I CA -1.835 59.449 61.300 -0.027 0.000 1.055 393 I CB 4.279 42.263 38.000 -0.027 0.000 1.243 393 I HN 0.430 8.622 8.210 -0.030 0.000 0.425 394 R N 1.970 122.405 120.500 -0.107 0.000 2.867 394 R HA 0.394 4.683 4.340 -0.086 0.000 0.268 394 R C -2.283 173.945 176.300 -0.120 0.000 1.014 394 R CA -1.461 54.553 56.100 -0.144 0.000 0.946 394 R CB 4.508 34.620 30.300 -0.313 0.000 1.208 394 R HN 0.308 8.513 8.270 -0.108 0.000 0.477 395 K N -0.070 120.287 120.400 -0.071 0.000 2.471 395 K HA 0.854 5.367 4.320 -0.055 -0.225 0.252 395 K C -1.553 175.056 176.600 0.014 0.000 0.938 395 K CA -1.704 54.562 56.287 -0.034 0.000 0.796 395 K CB 3.290 35.785 32.500 -0.009 0.000 1.161 395 K HN 1.010 9.117 8.250 -0.051 0.113 0.425 396 G N 1.961 110.765 108.800 0.006 0.000 2.682 396 G HA2 0.539 4.608 3.960 0.181 0.000 0.290 396 G HA3 0.539 4.503 3.960 0.006 0.000 0.290 396 G C -2.067 172.863 174.900 0.050 0.000 1.425 396 G CA -0.796 44.341 45.100 0.062 0.000 0.807 396 G HN 0.200 8.475 8.290 -0.025 0.000 0.482 397 S N -0.471 115.277 115.700 0.080 0.000 2.563 397 S HA -0.123 4.365 4.470 0.029 0.000 0.284 397 S C 1.570 176.162 174.600 -0.014 0.000 1.331 397 S CA 1.925 60.146 58.200 0.035 0.000 1.047 397 S CB 0.721 63.953 63.200 0.053 0.000 0.859 397 S HN -0.263 8.124 8.310 0.129 0.000 0.514 398 V N 3.198 123.090 119.914 -0.037 0.000 2.392 398 V HA -0.480 3.580 4.120 -0.101 0.000 0.249 398 V C 1.249 177.273 176.094 -0.116 0.000 1.059 398 V CA 4.789 67.035 62.300 -0.091 0.000 1.051 398 V CB -0.117 31.650 31.823 -0.093 0.000 0.658 398 V HN 0.054 8.229 8.190 -0.025 0.000 0.455 399 D N -1.298 119.058 120.400 -0.074 0.000 2.117 399 D HA -0.315 4.269 4.640 -0.093 0.000 0.197 399 D C 1.592 177.865 176.300 -0.045 0.000 0.987 399 D CA 3.779 57.739 54.000 -0.065 0.000 0.829 399 D CB -1.244 39.537 40.800 -0.032 0.000 0.961 399 D HN 0.143 8.473 8.370 -0.048 0.012 0.460 400 A N 0.067 122.871 122.820 -0.026 0.000 1.855 400 A HA -0.154 4.163 4.320 -0.006 0.000 0.215 400 A C 2.251 179.836 177.584 0.001 0.000 1.191 400 A CA 2.862 54.891 52.037 -0.013 0.000 0.613 400 A CB -0.479 18.510 19.000 -0.018 0.000 0.829 400 A HN -0.172 7.885 8.150 -0.019 0.081 0.442 401 I N -1.142 119.410 120.570 -0.030 0.000 2.252 401 I HA -0.373 3.763 4.170 -0.057 0.000 0.245 401 I C 1.843 177.982 176.117 0.038 0.000 1.102 401 I CA 1.912 63.195 61.300 -0.028 0.000 1.385 401 I CB -1.496 36.461 38.000 -0.071 0.000 1.064 401 I HN 0.398 8.583 8.210 -0.041 0.000 0.414 402 R N 0.185 120.632 120.500 -0.090 0.000 2.091 402 R HA -0.418 3.814 4.340 -0.179 0.000 0.238 402 R C 2.055 178.384 176.300 0.048 0.000 1.136 402 R CA 4.124 60.108 56.100 -0.193 0.000 0.959 402 R CB -0.256 29.727 30.300 -0.528 0.000 0.856 402 R HN 0.322 8.402 8.270 -0.134 0.110 0.437 403 R N -2.430 118.090 120.500 0.033 0.000 2.096 403 R HA -0.346 4.040 4.340 0.077 0.000 0.235 403 R C 2.242 178.597 176.300 0.091 0.000 1.127 403 R CA 3.464 59.604 56.100 0.067 0.000 0.968 403 R CB -0.358 29.963 30.300 0.037 0.000 0.861 403 R HN -0.441 7.823 8.270 -0.009 0.000 0.440 404 H N 0.755 119.828 119.070 0.005 0.000 2.389 404 H HA -0.162 4.389 4.556 -0.008 0.000 0.299 404 H C 2.159 177.497 175.328 0.016 0.000 1.081 404 H CA 3.679 59.728 56.048 0.001 0.000 1.345 404 H CB 0.413 30.169 29.762 -0.010 0.000 1.393 404 H HN -0.284 7.999 8.280 0.194 0.113 0.520 405 V N 0.842 120.886 119.914 0.216 0.000 2.307 405 V HA -0.575 3.584 4.120 0.066 0.000 0.245 405 V C 1.928 177.996 176.094 -0.043 0.000 1.045 405 V CA 4.637 67.013 62.300 0.126 0.000 1.024 405 V CB -0.023 31.995 31.823 0.326 0.000 0.651 405 V HN 0.375 8.666 8.190 0.307 0.083 0.449 406 E N -0.628 119.597 120.200 0.041 0.000 2.153 406 E HA -0.336 4.061 4.350 -0.150 -0.137 0.194 406 E C 2.257 178.806 176.600 -0.084 0.000 0.988 406 E CA 2.719 59.099 56.400 -0.034 0.000 0.811 406 E CB -0.176 29.582 29.700 0.096 0.000 0.746 406 E HN -0.452 8.007 8.360 0.165 0.000 0.466 407 A N -1.752 121.014 122.820 -0.091 0.000 1.930 407 A HA -0.188 4.086 4.320 -0.076 0.000 0.217 407 A C 1.710 179.193 177.584 -0.168 0.000 1.175 407 A CA 2.486 54.453 52.037 -0.116 0.000 0.627 407 A CB -0.602 18.326 19.000 -0.121 0.000 0.815 407 A HN -0.118 7.897 8.150 -0.068 0.094 0.443 408 N N -3.608 114.941 118.700 -0.252 0.000 2.289 408 N HA -0.196 4.418 4.740 -0.209 0.000 0.184 408 N C 0.937 176.348 175.510 -0.166 0.000 1.016 408 N CA 1.698 54.611 53.050 -0.229 0.000 0.872 408 N CB 0.590 38.910 38.487 -0.279 0.000 0.973 408 N HN -0.268 7.832 8.380 -0.298 0.101 0.433 409 G N -2.851 105.837 108.800 -0.186 0.000 2.134 409 G HA2 -0.247 3.658 3.960 -0.180 0.000 0.209 409 G HA3 -0.247 3.634 3.960 -0.133 0.000 0.209 409 G C -0.784 173.907 174.900 -0.349 0.000 0.993 409 G CA 0.065 45.046 45.100 -0.197 0.000 0.669 409 G HN -0.604 7.404 8.290 -0.198 0.163 0.519 410 G N -1.503 107.046 108.800 -0.418 0.000 2.887 410 G HA2 0.444 4.145 3.960 -0.432 0.000 0.277 410 G HA3 0.444 4.571 3.960 -0.222 -0.300 0.277 410 G C -2.479 171.910 174.900 -0.852 0.000 1.346 410 G CA -1.998 42.815 45.100 -0.478 0.000 1.058 410 G HN 0.278 8.258 8.290 -0.308 0.125 0.535 411 H N -2.986 116.051 119.070 -0.055 0.000 3.012 411 H HA 0.460 4.808 4.556 -0.346 0.000 0.367 411 H C -1.255 173.983 175.328 -0.150 0.000 1.211 411 H CA -0.689 55.216 56.048 -0.238 0.000 1.139 411 H CB 4.547 34.142 29.762 -0.280 0.000 1.838 411 H HN -0.223 8.011 8.280 -0.076 0.000 0.550 412 F N -1.612 118.427 119.950 0.149 0.000 2.470 412 F HA 0.485 5.059 4.527 0.079 0.000 0.329 412 F C -2.192 173.653 175.800 0.075 0.000 1.072 412 F CA -4.449 53.605 58.000 0.090 0.000 0.989 412 F CB -0.424 38.619 39.000 0.072 0.000 1.193 412 F HN -0.088 7.223 8.300 -1.648 0.000 0.481 413 P HA 0.102 4.555 4.420 0.055 0.000 0.276 413 P C 0.131 177.543 177.300 0.186 0.000 1.243 413 P CA -0.495 62.683 63.100 0.130 0.000 0.768 413 P CB 0.756 32.516 31.700 0.101 0.000 0.856 414 T N 3.833 118.462 114.554 0.125 0.000 2.867 414 T HA -0.378 4.112 4.350 0.234 0.000 0.268 414 T C 1.480 176.241 174.700 0.102 0.000 1.057 414 T CA 4.326 66.512 62.100 0.144 0.000 1.136 414 T CB -0.067 68.849 68.868 0.079 0.000 0.874 414 T HN 0.418 8.693 8.240 0.058 0.000 0.466 415 D N -0.437 120.006 120.400 0.071 0.000 2.178 415 D HA -0.184 4.483 4.640 0.044 0.000 0.201 415 D C 2.174 178.509 176.300 0.057 0.000 0.980 415 D CA 3.391 57.422 54.000 0.051 0.000 0.842 415 D CB -0.806 40.016 40.800 0.036 0.000 0.948 415 D HN 0.477 8.871 8.370 0.062 0.013 0.472 416 V N 0.168 120.127 119.914 0.075 0.000 2.446 416 V HA -0.288 3.862 4.120 0.050 0.000 0.244 416 V C 1.531 177.668 176.094 0.071 0.000 1.039 416 V CA 4.065 66.406 62.300 0.069 0.000 1.045 416 V CB 0.322 32.193 31.823 0.081 0.000 0.681 416 V HN -0.929 7.199 8.190 0.090 0.116 0.459 417 D N -0.183 120.280 120.400 0.106 0.000 2.149 417 D HA -0.361 4.287 4.640 0.014 0.000 0.198 417 D C 2.377 178.704 176.300 0.046 0.000 0.990 417 D CA 3.773 57.813 54.000 0.067 0.000 0.839 417 D CB -0.053 40.835 40.800 0.146 0.000 0.948 417 D HN 0.170 8.526 8.370 0.154 0.107 0.460 418 Q N -1.273 118.563 119.800 0.059 0.000 2.050 418 Q HA -0.353 4.008 4.340 0.035 0.000 0.202 418 Q C 2.569 178.586 176.000 0.029 0.000 0.980 418 Q CA 3.179 59.006 55.803 0.040 0.000 0.840 418 Q CB 0.083 28.846 28.738 0.041 0.000 0.898 418 Q HN 0.215 8.415 8.270 0.076 0.116 0.424 419 K N 0.287 120.705 120.400 0.031 0.000 2.103 419 K HA -0.281 4.292 4.320 0.021 -0.240 0.207 419 K C 2.653 179.266 176.600 0.022 0.000 1.048 419 K CA 3.143 59.445 56.287 0.025 0.000 0.930 419 K CB -0.162 32.355 32.500 0.027 0.000 0.716 419 K HN -0.447 7.760 8.250 0.038 0.066 0.444 420 V N -0.118 119.808 119.914 0.021 0.000 2.343 420 V HA -0.513 3.616 4.120 0.015 0.000 0.247 420 V C 1.272 177.370 176.094 0.006 0.000 1.051 420 V CA 4.628 66.935 62.300 0.010 0.000 1.036 420 V CB -0.249 31.571 31.823 -0.005 0.000 0.654 420 V HN 0.578 8.573 8.190 0.025 0.210 0.451 421 D N -1.182 119.223 120.400 0.008 0.000 2.144 421 D HA -0.252 4.388 4.640 0.001 0.000 0.200 421 D C 2.199 178.505 176.300 0.009 0.000 0.978 421 D CA 3.228 57.232 54.000 0.007 0.000 0.833 421 D CB -0.220 40.587 40.800 0.011 0.000 0.961 421 D HN -0.665 7.596 8.370 0.012 0.117 0.470 422 Q N -0.675 119.133 119.800 0.013 0.000 2.119 422 Q HA -0.261 4.085 4.340 0.011 0.000 0.201 422 Q C 2.795 178.803 176.000 0.013 0.000 0.972 422 Q CA 2.967 58.777 55.803 0.013 0.000 0.847 422 Q CB 0.230 28.977 28.738 0.014 0.000 0.903 422 Q HN -0.092 8.084 8.270 0.015 0.103 0.433 423 V N 0.018 119.940 119.914 0.015 0.000 2.407 423 V HA -0.410 3.720 4.120 0.018 0.000 0.248 423 V C 1.771 177.872 176.094 0.011 0.000 1.055 423 V CA 3.277 65.587 62.300 0.016 0.000 1.049 423 V CB -1.007 30.828 31.823 0.020 0.000 0.662 423 V HN -0.042 8.066 8.190 0.015 0.091 0.455 424 A N -0.180 122.645 122.820 0.008 0.000 1.898 424 A HA -0.023 4.486 4.320 0.004 -0.186 0.216 424 A C 2.900 180.487 177.584 0.005 0.000 1.181 424 A CA 2.709 54.748 52.037 0.005 0.000 0.620 424 A CB -0.191 18.810 19.000 0.002 0.000 0.819 424 A HN -0.195 7.860 8.150 0.008 0.100 0.442 425 R N -0.541 119.963 120.500 0.006 0.000 2.148 425 R HA -0.244 4.100 4.340 0.005 0.000 0.227 425 R C 1.660 177.963 176.300 0.006 0.000 1.103 425 R CA 2.301 58.405 56.100 0.006 0.000 0.983 425 R CB -0.339 29.965 30.300 0.007 0.000 0.874 425 R HN -0.160 8.114 8.270 0.007 0.000 0.451 426 Q N -1.022 118.783 119.800 0.008 0.000 2.444 426 Q HA -0.087 4.257 4.340 0.007 0.000 0.206 426 Q C 0.308 176.312 176.000 0.007 0.000 0.948 426 Q CA -0.046 55.762 55.803 0.008 0.000 0.946 426 Q CB 0.304 29.048 28.738 0.010 0.000 1.027 426 Q HN -0.528 7.719 8.270 0.009 0.028 0.513 427 G N -2.115 106.689 108.800 0.006 0.000 2.130 427 G HA2 -0.324 3.638 3.960 0.003 0.000 0.216 427 G HA3 -0.324 3.639 3.960 0.004 0.000 0.216 427 G C -1.100 173.803 174.900 0.005 0.000 0.999 427 G CA -0.158 44.945 45.100 0.004 0.000 0.686 427 G HN -0.464 7.623 8.290 0.006 0.206 0.515 428 A N -1.449 121.376 122.820 0.008 0.000 2.299 428 A HA 0.695 5.081 4.320 0.008 -0.060 0.332 428 A C -1.920 175.668 177.584 0.007 0.000 1.131 428 A CA -1.512 50.531 52.037 0.010 0.000 0.844 428 A CB 3.003 22.013 19.000 0.017 0.000 1.251 428 A HN 0.343 8.409 8.150 0.009 0.089 0.486 429 T N 1.661 116.219 114.554 0.006 0.000 2.821 429 T HA 0.468 4.818 4.350 0.000 0.000 0.307 429 T C -2.037 172.667 174.700 0.007 0.000 1.034 429 T CA -1.706 60.395 62.100 0.001 0.000 0.953 429 T CB 0.130 68.993 68.868 -0.009 0.000 0.968 429 T HN 0.291 8.419 8.240 0.008 0.117 0.462 430 P HA 0.088 4.651 4.420 0.023 -0.130 0.279 430 P C -1.838 175.464 177.300 0.004 0.000 1.318 430 P CA -0.318 62.788 63.100 0.011 0.000 0.819 430 P CB -0.404 31.299 31.700 0.005 0.000 0.927 431 L N 4.196 125.423 121.223 0.007 0.000 2.292 431 L HA 0.262 4.727 4.340 0.003 -0.123 0.284 431 L C -0.385 176.484 176.870 -0.001 0.000 1.065 431 L CA -0.791 54.050 54.840 0.002 0.000 0.806 431 L CB 1.092 43.149 42.059 -0.003 0.000 1.175 431 L HN 0.676 8.808 8.230 0.015 0.106 0.431 432 V N 3.731 123.637 119.914 -0.013 0.000 2.439 432 V HA 0.249 4.488 4.120 0.003 -0.116 0.282 432 V C -1.069 175.010 176.094 -0.025 0.000 1.039 432 V CA -0.531 61.761 62.300 -0.014 0.000 0.913 432 V CB 1.323 33.126 31.823 -0.033 0.000 0.983 432 V HN 0.293 8.473 8.190 -0.017 0.000 0.460 433 V N 6.756 126.660 119.914 -0.016 0.000 2.555 433 V HA 0.953 5.289 4.120 -0.058 -0.251 0.302 433 V C -0.775 175.309 176.094 -0.017 0.000 1.038 433 V CA -2.163 60.116 62.300 -0.035 0.000 0.887 433 V CB 2.642 34.441 31.823 -0.039 0.000 0.991 433 V HN 0.700 8.892 8.190 0.003 0.000 0.434 434 V N 1.160 121.052 119.914 -0.037 0.000 3.046 434 V HA 0.701 4.994 4.120 0.038 -0.150 0.316 434 V C -2.438 173.662 176.094 0.011 0.000 1.104 434 V CA -3.069 59.237 62.300 0.010 0.000 1.006 434 V CB 3.624 35.465 31.823 0.029 0.000 1.058 434 V HN 0.750 8.892 8.190 -0.080 0.000 0.440 435 E N 0.981 121.203 120.200 0.036 0.000 2.275 435 E HA 0.591 5.143 4.350 0.021 -0.189 0.270 435 E C 0.552 177.179 176.600 0.045 0.000 0.882 435 E CA -2.215 54.203 56.400 0.030 0.000 0.758 435 E CB 3.669 33.379 29.700 0.017 0.000 1.195 435 E HN 0.102 8.494 8.360 0.052 0.000 0.419 436 G N 8.879 117.706 108.800 0.045 0.000 2.565 436 G HA2 -0.366 3.613 3.960 0.032 0.000 0.295 436 G HA3 -0.366 3.611 3.960 0.029 0.000 0.295 436 G C -0.517 174.423 174.900 0.067 0.000 1.165 436 G CA 1.284 46.409 45.100 0.042 0.000 0.977 436 G HN 0.734 9.047 8.290 0.040 0.000 0.546 437 S N 3.993 119.716 115.700 0.039 0.000 2.593 437 S HA 0.113 4.604 4.470 0.035 0.000 0.236 437 S C -0.770 173.858 174.600 0.047 0.000 0.991 437 S CA -0.320 57.893 58.200 0.021 0.000 0.963 437 S CB 0.349 63.521 63.200 -0.047 0.000 0.865 437 S HN 0.104 8.429 8.310 0.025 0.000 0.488 438 R N -0.544 120.002 120.500 0.075 0.000 2.930 438 R HA 0.669 5.192 4.340 0.099 -0.123 0.257 438 R C -2.323 174.046 176.300 0.114 0.000 1.107 438 R CA -2.027 54.128 56.100 0.092 0.000 0.999 438 R CB 3.358 33.698 30.300 0.065 0.000 1.209 438 R HN -0.513 7.740 8.270 0.071 0.060 0.486 439 V N 1.153 121.148 119.914 0.135 0.000 2.498 439 V HA -0.106 4.171 4.120 0.094 -0.101 0.279 439 V C 0.192 176.333 176.094 0.078 0.000 1.048 439 V CA 0.654 63.022 62.300 0.115 0.000 0.967 439 V CB 0.837 32.758 31.823 0.163 0.000 0.988 439 V HN -0.078 8.204 8.190 0.153 0.000 0.473 440 L N 2.571 123.826 121.223 0.053 0.000 2.416 440 L HA 0.380 4.745 4.340 0.042 0.000 0.216 440 L C 0.032 176.929 176.870 0.045 0.000 1.098 440 L CA -0.084 54.781 54.840 0.040 0.000 0.840 440 L CB 0.337 42.410 42.059 0.024 0.000 0.981 440 L HN 0.667 8.814 8.230 0.044 0.109 0.462 441 G N -3.334 105.496 108.800 0.051 0.000 2.322 441 G HA2 0.145 4.168 3.960 0.063 0.000 0.295 441 G HA3 0.145 4.208 3.960 0.078 -0.057 0.295 441 G C -3.010 171.927 174.900 0.063 0.000 1.369 441 G CA 0.719 45.857 45.100 0.064 0.000 0.821 441 G HN -0.608 7.710 8.290 0.047 0.000 0.536 442 V N -0.541 119.418 119.914 0.075 0.000 2.547 442 V HA 0.694 4.986 4.120 0.041 -0.149 0.299 442 V C -1.142 175.019 176.094 0.111 0.000 1.040 442 V CA -2.340 59.999 62.300 0.065 0.000 0.913 442 V CB 2.359 34.213 31.823 0.050 0.000 0.992 442 V HN 0.472 8.711 8.190 0.081 0.000 0.449 443 I N 4.791 125.408 120.570 0.077 0.000 2.307 443 I HA 0.076 4.387 4.170 0.235 0.000 0.289 443 I C -1.902 174.267 176.117 0.086 0.000 1.021 443 I CA -0.956 60.407 61.300 0.106 0.000 1.224 443 I CB 0.033 38.031 38.000 -0.003 0.000 1.376 443 I HN 1.215 9.327 8.210 0.039 0.121 0.470 444 A N 8.667 131.557 122.820 0.116 0.000 2.269 444 A HA 0.372 4.849 4.320 0.049 -0.127 0.302 444 A C -1.563 176.062 177.584 0.069 0.000 1.266 444 A CA -1.621 50.460 52.037 0.073 0.000 0.894 444 A CB 0.665 19.706 19.000 0.069 0.000 1.147 444 A HN 0.711 8.965 8.150 0.172 0.000 0.537 445 L N 4.350 125.597 121.223 0.040 0.000 2.322 445 L HA 0.354 4.884 4.340 0.043 -0.164 0.279 445 L C -0.193 176.691 176.870 0.023 0.000 1.036 445 L CA -0.693 54.164 54.840 0.029 0.000 0.807 445 L CB 1.434 43.496 42.059 0.006 0.000 1.226 445 L HN 0.264 8.389 8.230 0.028 0.122 0.433 446 K N -0.210 120.203 120.400 0.023 0.000 2.350 446 K HA 0.398 4.727 4.320 0.014 0.000 0.241 446 K C -1.648 174.957 176.600 0.008 0.000 0.994 446 K CA -1.681 54.616 56.287 0.016 0.000 0.839 446 K CB 3.843 36.357 32.500 0.023 0.000 1.244 446 K HN 0.215 8.482 8.250 0.027 0.000 0.443 447 D N -0.282 120.121 120.400 0.005 0.000 2.264 447 D HA 0.170 4.808 4.640 -0.003 0.000 0.249 447 D C -0.134 176.167 176.300 0.002 0.000 1.070 447 D CA 0.291 54.291 54.000 0.000 0.000 0.912 447 D CB 1.135 41.934 40.800 -0.001 0.000 1.193 447 D HN 0.055 8.428 8.370 0.006 0.000 0.427 448 I N 3.362 123.931 120.570 -0.001 0.000 2.693 448 I HA 0.258 4.429 4.170 0.002 0.000 0.303 448 I C -1.316 174.801 176.117 -0.001 0.000 1.025 448 I CA -1.341 59.959 61.300 0.000 0.000 1.086 448 I CB 2.654 40.654 38.000 -0.000 0.000 1.268 448 I HN -0.098 8.110 8.210 -0.003 0.000 0.440 449 V N 5.932 125.846 119.914 -0.001 0.000 2.427 449 V HA 0.142 4.261 4.120 -0.002 0.000 0.286 449 V C -0.362 175.731 176.094 -0.002 0.000 1.034 449 V CA -0.589 61.710 62.300 -0.002 0.000 0.893 449 V CB 0.456 32.279 31.823 -0.001 0.000 0.982 449 V HN 0.100 8.291 8.190 0.000 0.000 0.452 450 K N 4.724 125.122 120.400 -0.003 0.000 2.502 450 K HA 0.284 4.602 4.320 -0.003 0.000 0.257 450 K C -0.447 176.151 176.600 -0.003 0.000 0.938 450 K CA -0.350 55.935 56.287 -0.003 0.000 0.819 450 K CB 2.057 34.554 32.500 -0.004 0.000 1.333 450 K HN 0.321 8.569 8.250 -0.003 0.000 0.434 451 G N 0.000 108.798 108.800 -0.003 0.000 5.446 451 G HA2 0.000 nan 3.960 nan 0.000 0.244 451 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 451 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 451 G HN 0.000 8.288 8.290 -0.003 0.000 0.925