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 1rxl_1_A DATA FIRST_RESID 1 DATA SEQUENCE EEcQVRVGDL TVAKTRGQLT DAAPIGPVTV QALGcNARQV ALKADTDNFE DATA SEQUENCE QGKFFLISDN NRDKLYVNIR PMDNSAWTTD NGVFYKNDVG SWGGTIGIYV DATA SEQUENCE DGQQTNTPPG NYTLTLTGGY WAKDNKQGFT PSGTTGTTKL TVT 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 1 E HA 0.000 4.262 4.350 -0.147 0.000 0.291 1 E C 0.000 176.355 176.600 -0.408 0.000 1.382 1 E CA 0.000 56.255 56.400 -0.241 0.000 0.976 1 E CB 0.000 29.571 29.700 -0.215 0.000 0.812 2 E N 3.223 123.290 120.200 -0.221 0.000 2.035 2 E HA 0.214 4.454 4.350 -0.184 0.000 0.271 2 E C -1.074 175.479 176.600 -0.079 0.000 0.953 2 E CA -1.209 55.111 56.400 -0.135 0.000 0.777 2 E CB -0.052 29.647 29.700 -0.001 0.000 1.104 2 E HN 0.272 8.551 8.360 -0.135 0.000 0.408 3 c N 7.384 125.942 118.600 -0.069 0.000 2.383 3 c HA 0.209 5.005 4.570 0.026 -0.211 0.350 3 c C -0.279 173.910 174.090 0.166 0.000 1.173 3 c CA -0.563 55.812 56.329 0.077 0.000 1.645 3 c CB -0.942 41.666 42.510 0.164 0.000 2.221 3 c HN 0.570 8.691 8.230 -0.182 0.000 0.528 4 Q N 5.971 125.837 119.800 0.111 0.000 2.337 4 Q HA 0.072 4.483 4.340 0.119 0.000 0.255 4 Q C -1.481 174.590 176.000 0.118 0.000 0.997 4 Q CA -1.204 54.663 55.803 0.108 0.000 0.925 4 Q CB 0.538 29.321 28.738 0.075 0.000 1.212 4 Q HN 0.311 8.628 8.270 0.078 0.000 0.436 5 V N 6.252 126.244 119.914 0.130 0.000 2.398 5 V HA 0.621 5.084 4.120 0.148 -0.254 0.286 5 V C -1.561 174.596 176.094 0.104 0.000 1.026 5 V CA -2.615 59.768 62.300 0.138 0.000 0.868 5 V CB 3.159 35.081 31.823 0.166 0.000 0.982 5 V HN 0.228 8.496 8.190 0.129 0.000 0.443 6 R N 8.772 129.332 120.500 0.099 0.000 2.220 6 R HA 0.134 4.511 4.340 0.061 0.000 0.340 6 R C -1.621 174.720 176.300 0.068 0.000 1.076 6 R CA -2.301 53.842 56.100 0.072 0.000 0.920 6 R CB -0.718 29.619 30.300 0.063 0.000 1.062 6 R HN 0.754 8.976 8.270 0.115 0.117 0.469 7 V N 5.096 125.039 119.914 0.049 0.000 2.384 7 V HA 0.140 4.282 4.120 0.035 0.000 0.287 7 V C -0.870 175.232 176.094 0.014 0.000 1.020 7 V CA -1.524 60.794 62.300 0.031 0.000 0.850 7 V CB 2.220 34.056 31.823 0.021 0.000 0.987 7 V HN -0.171 8.047 8.190 0.046 0.000 0.436 8 G N 4.921 113.724 108.800 0.005 0.000 2.353 8 G HA2 0.071 4.032 3.960 0.002 0.000 0.284 8 G HA3 0.071 4.029 3.960 -0.005 0.000 0.284 8 G C -1.581 173.310 174.900 -0.015 0.000 1.172 8 G CA -1.045 44.053 45.100 -0.003 0.000 0.854 8 G HN 0.174 8.467 8.290 0.006 0.000 0.485 9 D N 3.842 124.234 120.400 -0.013 0.000 2.358 9 D HA -0.131 4.573 4.640 -0.022 -0.077 0.258 9 D C -0.582 175.706 176.300 -0.021 0.000 1.223 9 D CA 1.131 55.120 54.000 -0.017 0.000 0.886 9 D CB 0.491 41.284 40.800 -0.012 0.000 1.120 9 D HN 0.136 8.501 8.370 -0.007 0.000 0.482 10 L N 5.700 126.906 121.223 -0.029 0.000 2.337 10 L HA 0.255 4.578 4.340 -0.028 0.000 0.269 10 L C -0.723 176.130 176.870 -0.029 0.000 1.018 10 L CA -1.206 53.614 54.840 -0.033 0.000 0.876 10 L CB 0.763 42.794 42.059 -0.047 0.000 1.236 10 L HN -0.360 7.850 8.230 -0.033 0.000 0.436 11 T N 5.973 120.515 114.554 -0.021 0.000 2.753 11 T HA 0.575 5.187 4.350 -0.013 -0.270 0.297 11 T C -0.801 173.888 174.700 -0.017 0.000 0.981 11 T CA -0.897 61.194 62.100 -0.015 0.000 0.956 11 T CB 0.197 69.061 68.868 -0.007 0.000 0.936 11 T HN 0.320 8.549 8.240 -0.019 0.000 0.463 12 V N 7.632 127.534 119.914 -0.020 0.000 3.048 12 V HA 0.184 4.292 4.120 -0.020 0.000 0.303 12 V C -1.721 174.359 176.094 -0.024 0.000 1.214 12 V CA -1.313 60.972 62.300 -0.025 0.000 0.984 12 V CB 4.434 36.234 31.823 -0.037 0.000 1.054 12 V HN 0.365 8.544 8.190 -0.018 0.000 0.430 13 A N 4.804 127.611 122.820 -0.023 0.000 2.309 13 A HA 0.792 5.300 4.320 -0.015 -0.198 0.290 13 A C -0.786 176.776 177.584 -0.035 0.000 1.206 13 A CA -0.630 51.394 52.037 -0.021 0.000 0.850 13 A CB 0.712 19.704 19.000 -0.012 0.000 1.118 13 A HN 0.440 8.576 8.150 -0.022 0.000 0.523 14 K N 2.796 123.168 120.400 -0.048 0.000 2.430 14 K HA 0.409 4.699 4.320 -0.051 0.000 0.268 14 K C -1.426 175.130 176.600 -0.073 0.000 1.043 14 K CA -2.070 54.180 56.287 -0.062 0.000 0.899 14 K CB 3.911 36.363 32.500 -0.081 0.000 1.472 14 K HN 0.629 8.851 8.250 -0.047 0.000 0.451 15 T N -1.466 113.044 114.554 -0.075 0.000 2.888 15 T HA 0.442 4.736 4.350 -0.094 0.000 0.284 15 T C 0.440 175.077 174.700 -0.104 0.000 1.017 15 T CA -1.183 60.867 62.100 -0.082 0.000 1.022 15 T CB 2.134 70.971 68.868 -0.051 0.000 1.013 15 T HN -0.122 8.078 8.240 -0.066 0.000 0.465 16 R N 0.522 120.945 120.500 -0.129 0.000 2.310 16 R HA 0.011 4.277 4.340 -0.124 0.000 0.202 16 R C 1.249 177.512 176.300 -0.062 0.000 0.933 16 R CA 1.178 57.204 56.100 -0.124 0.000 1.054 16 R CB -0.380 29.813 30.300 -0.178 0.000 0.985 16 R HN 0.740 9.343 8.270 -0.133 -0.413 0.489 17 G N -2.617 106.154 108.800 -0.047 0.000 2.539 17 G HA2 -0.049 3.902 3.960 -0.014 0.000 0.215 17 G HA3 -0.049 3.899 3.960 -0.019 0.000 0.215 17 G C -0.308 174.579 174.900 -0.022 0.000 1.141 17 G CA 0.548 45.634 45.100 -0.024 0.000 0.806 17 G HN -0.640 7.676 8.290 -0.056 -0.060 0.533 18 Q N -0.494 119.286 119.800 -0.033 0.000 2.167 18 Q HA -0.190 4.137 4.340 -0.023 0.000 0.202 18 Q C 0.719 176.700 176.000 -0.032 0.000 0.970 18 Q CA 1.280 57.063 55.803 -0.032 0.000 0.855 18 Q CB -0.276 28.436 28.738 -0.042 0.000 0.911 18 Q HN 0.037 8.185 8.270 -0.043 0.096 0.438 19 L N -0.184 121.015 121.223 -0.040 0.000 2.623 19 L HA -0.104 4.214 4.340 -0.035 0.000 0.281 19 L C -0.112 176.761 176.870 0.006 0.000 1.150 19 L CA 0.299 55.122 54.840 -0.027 0.000 0.965 19 L CB -1.326 40.710 42.059 -0.038 0.000 1.303 19 L HN -0.803 7.317 8.230 -0.052 0.078 0.467 20 T N 5.028 119.594 114.554 0.020 0.000 3.465 20 T HA 0.044 4.557 4.350 0.028 -0.146 0.323 20 T C -0.190 174.546 174.700 0.059 0.000 1.774 20 T CA -1.907 60.212 62.100 0.033 0.000 1.348 20 T CB -1.169 67.713 68.868 0.023 0.000 1.147 20 T HN 0.140 8.389 8.240 0.015 0.000 0.778 21 D N 5.127 125.572 120.400 0.075 0.000 4.473 21 D HA -0.537 4.489 4.640 0.110 -0.320 0.201 21 D C -0.790 175.615 176.300 0.176 0.000 0.853 21 D CA 3.448 57.510 54.000 0.103 0.000 1.930 21 D CB -0.868 39.974 40.800 0.071 0.000 1.102 21 D HN -0.382 7.975 8.370 0.064 0.051 0.417 22 A N 1.229 124.148 122.820 0.166 0.000 3.016 22 A HA 0.157 4.758 4.320 0.469 0.000 0.303 22 A C -1.352 176.421 177.584 0.315 0.000 1.507 22 A CA -0.613 51.598 52.037 0.289 0.000 1.196 22 A CB -0.431 18.638 19.000 0.114 0.000 1.169 22 A HN -0.291 7.899 8.150 0.108 0.025 0.544 23 A N 3.042 126.023 122.820 0.270 0.000 2.651 23 A HA 0.303 4.634 4.320 0.019 0.000 0.290 23 A C -3.074 174.295 177.584 -0.358 0.000 1.185 23 A CA -2.511 49.517 52.037 -0.015 0.000 0.746 23 A CB 1.062 20.050 19.000 -0.019 0.000 1.213 23 A HN -0.484 7.835 8.150 0.351 0.041 0.429 24 P HA 0.072 3.959 4.420 -1.147 -0.155 0.277 24 P C -1.301 175.771 177.300 -0.379 0.000 1.354 24 P CA 0.075 62.690 63.100 -0.810 0.000 0.891 24 P CB -0.484 30.801 31.700 -0.693 0.000 1.058 25 I N 2.323 122.703 120.570 -0.316 0.000 3.974 25 I HA 0.241 4.311 4.170 -0.168 0.000 0.334 25 I C -0.496 175.516 176.117 -0.174 0.000 1.437 25 I CA -0.493 60.690 61.300 -0.195 0.000 1.113 25 I CB 0.102 38.013 38.000 -0.149 0.000 1.063 25 I HN -0.642 7.349 8.210 -0.365 0.000 0.400 26 G N 0.548 109.220 108.800 -0.213 0.000 4.740 26 G HA2 0.388 4.270 3.960 -0.131 0.000 0.290 26 G HA3 0.388 4.249 3.960 -0.165 0.000 0.290 26 G C -2.378 172.422 174.900 -0.167 0.000 1.333 26 G CA -1.605 43.394 45.100 -0.167 0.000 0.923 26 G HN -0.236 7.816 8.290 -0.291 0.063 0.559 27 P HA 0.233 4.792 4.420 -0.125 -0.214 0.263 27 P C -0.900 176.354 177.300 -0.076 0.000 1.247 27 P CA -0.628 62.405 63.100 -0.112 0.000 0.876 27 P CB -0.310 31.335 31.700 -0.090 0.000 0.928 28 V N 7.622 127.492 119.914 -0.072 0.000 2.432 28 V HA 0.052 4.148 4.120 -0.040 0.000 0.271 28 V C -0.248 175.851 176.094 0.008 0.000 1.046 28 V CA -0.763 61.512 62.300 -0.041 0.000 0.945 28 V CB 0.894 32.681 31.823 -0.060 0.000 0.992 28 V HN 0.609 8.741 8.190 -0.097 0.000 0.471 29 T N 6.345 120.907 114.554 0.014 0.000 3.182 29 T HA 0.014 4.516 4.350 0.041 -0.127 0.274 29 T C -0.147 174.598 174.700 0.076 0.000 0.997 29 T CA -0.266 61.856 62.100 0.036 0.000 1.082 29 T CB -0.908 67.967 68.868 0.011 0.000 1.005 29 T HN 0.454 8.693 8.240 -0.002 0.000 0.688 30 V N 7.301 127.308 119.914 0.154 0.000 2.385 30 V HA 0.164 4.662 4.120 0.146 -0.291 0.269 30 V C -1.419 174.814 176.094 0.232 0.000 1.043 30 V CA -0.867 61.561 62.300 0.213 0.000 0.906 30 V CB 0.889 32.894 31.823 0.303 0.000 0.995 30 V HN 0.542 8.850 8.190 0.197 0.000 0.467 31 Q N 9.293 129.192 119.800 0.165 0.000 2.333 31 Q HA 0.346 4.775 4.340 0.149 0.000 0.265 31 Q C -2.468 173.630 176.000 0.164 0.000 0.989 31 Q CA -1.764 54.125 55.803 0.143 0.000 0.842 31 Q CB 3.181 31.968 28.738 0.082 0.000 1.262 31 Q HN -0.195 8.157 8.270 0.136 0.000 0.451 32 A N 7.254 130.190 122.820 0.192 0.000 2.291 32 A HA 0.503 5.118 4.320 0.172 -0.192 0.311 32 A C -1.396 176.267 177.584 0.131 0.000 1.224 32 A CA -1.835 50.315 52.037 0.188 0.000 0.821 32 A CB 1.542 20.701 19.000 0.264 0.000 1.172 32 A HN 0.476 8.744 8.150 0.196 0.000 0.494 33 L N 5.662 126.945 121.223 0.099 0.000 2.313 33 L HA 0.036 4.413 4.340 0.061 0.000 0.282 33 L C 0.242 177.142 176.870 0.050 0.000 1.092 33 L CA -0.059 54.821 54.840 0.066 0.000 0.831 33 L CB -0.707 41.383 42.059 0.052 0.000 1.159 33 L HN 0.535 8.717 8.230 0.105 0.110 0.442 34 G N 3.374 112.198 108.800 0.041 0.000 2.596 34 G HA2 -0.399 3.570 3.960 0.016 0.000 0.258 34 G HA3 -0.399 3.559 3.960 -0.003 0.000 0.258 34 G C -0.857 174.059 174.900 0.028 0.000 1.207 34 G CA 0.083 45.194 45.100 0.018 0.000 0.954 34 G HN 0.041 8.358 8.290 0.045 0.000 0.551 35 c N -0.660 117.935 118.600 -0.009 0.000 4.358 35 c HA -0.384 4.148 4.570 -0.063 0.000 0.287 35 c C 1.853 175.955 174.090 0.020 0.000 1.414 35 c CA -1.080 55.249 56.329 -0.001 0.000 1.949 35 c CB -3.299 39.255 42.510 0.072 0.000 1.274 35 c HN 0.454 8.693 8.230 -0.049 -0.039 0.793 36 N N 1.335 120.039 118.700 0.007 0.000 2.091 36 N HA -0.364 4.396 4.740 0.032 0.000 0.193 36 N C -0.028 175.495 175.510 0.022 0.000 1.021 36 N CA 3.384 56.445 53.050 0.018 0.000 0.862 36 N CB 0.062 38.553 38.487 0.007 0.000 1.018 36 N HN 0.369 9.069 8.380 -0.010 -0.327 0.429 37 A N -3.944 118.882 122.820 0.009 0.000 2.637 37 A HA 0.105 4.442 4.320 0.029 0.000 0.293 37 A C -1.699 175.901 177.584 0.028 0.000 1.216 37 A CA -0.724 51.324 52.037 0.019 0.000 0.956 37 A CB 0.595 19.601 19.000 0.009 0.000 1.174 37 A HN 0.001 8.541 8.150 -0.010 -0.396 0.525 38 R N -0.863 119.656 120.500 0.032 0.000 2.740 38 R HA 0.297 4.685 4.340 0.080 0.000 0.282 38 R C -1.306 175.055 176.300 0.102 0.000 0.969 38 R CA -1.974 54.162 56.100 0.059 0.000 0.918 38 R CB 2.981 33.271 30.300 -0.017 0.000 1.175 38 R HN -0.075 8.016 8.270 0.030 0.196 0.464 39 Q N 2.884 122.785 119.800 0.168 0.000 2.299 39 Q HA 0.259 4.747 4.340 0.020 -0.136 0.246 39 Q C -0.643 175.446 176.000 0.149 0.000 0.935 39 Q CA 0.138 56.019 55.803 0.129 0.000 0.887 39 Q CB 1.378 30.263 28.738 0.246 0.000 1.223 39 Q HN -0.123 8.280 8.270 0.222 0.000 0.439 40 V N 1.823 121.706 119.914 -0.053 0.000 2.398 40 V HA 0.090 4.337 4.120 0.213 0.000 0.286 40 V C -1.805 174.240 176.094 -0.082 0.000 1.026 40 V CA -0.581 61.733 62.300 0.023 0.000 0.868 40 V CB 1.101 32.975 31.823 0.085 0.000 0.982 40 V HN 0.509 8.531 8.190 -0.280 0.000 0.443 41 A N 6.667 129.598 122.820 0.186 0.000 2.449 41 A HA 1.005 5.752 4.320 0.275 -0.261 0.302 41 A C -2.000 175.754 177.584 0.282 0.000 1.048 41 A CA -1.921 50.266 52.037 0.250 0.000 0.708 41 A CB 3.337 22.471 19.000 0.224 0.000 1.274 41 A HN -0.421 7.883 8.150 0.257 0.000 0.410 42 L N 0.767 122.185 121.223 0.325 0.000 2.344 42 L HA 0.562 4.990 4.340 0.147 0.000 0.272 42 L C -0.785 176.190 176.870 0.175 0.000 1.035 42 L CA -1.226 53.735 54.840 0.203 0.000 0.807 42 L CB 1.790 43.931 42.059 0.136 0.000 1.237 42 L HN 0.156 8.556 8.230 0.453 0.102 0.442 43 K N -1.875 118.538 120.400 0.021 0.000 2.435 43 K HA 0.808 5.343 4.320 0.061 -0.179 0.251 43 K C -1.091 175.414 176.600 -0.157 0.000 0.954 43 K CA -2.338 53.863 56.287 -0.142 0.000 0.820 43 K CB 3.987 36.167 32.500 -0.533 0.000 1.292 43 K HN 0.144 8.391 8.250 -0.005 0.000 0.436 44 A N 1.050 123.785 122.820 -0.141 0.000 2.286 44 A HA 0.235 4.631 4.320 -0.059 -0.111 0.286 44 A C -1.122 176.321 177.584 -0.236 0.000 1.097 44 A CA -1.165 50.842 52.037 -0.050 0.000 0.821 44 A CB 1.197 20.374 19.000 0.296 0.000 1.076 44 A HN 0.436 8.535 8.150 -0.085 0.000 0.490 45 D N 0.646 120.993 120.400 -0.089 0.000 2.423 45 D HA 0.125 4.697 4.640 -0.114 0.000 0.255 45 D C 2.122 178.455 176.300 0.055 0.000 1.174 45 D CA -0.706 53.262 54.000 -0.055 0.000 1.008 45 D CB 2.490 43.267 40.800 -0.038 0.000 1.101 45 D HN 0.540 8.872 8.370 -0.061 0.002 0.516 46 T N -1.864 112.735 114.554 0.076 0.000 2.802 46 T HA -0.317 4.158 4.350 0.207 0.000 0.269 46 T C 0.371 175.122 174.700 0.085 0.000 1.062 46 T CA 3.277 65.451 62.100 0.123 0.000 1.133 46 T CB -0.674 68.248 68.868 0.090 0.000 0.852 46 T HN 0.427 8.694 8.240 0.044 0.000 0.485 47 D N -0.853 119.562 120.400 0.025 0.000 2.144 47 D HA -0.089 4.559 4.640 0.013 0.000 0.200 47 D C 0.378 176.614 176.300 -0.107 0.000 0.978 47 D CA 2.465 56.455 54.000 -0.017 0.000 0.833 47 D CB 0.304 41.080 40.800 -0.040 0.000 0.961 47 D HN 0.154 8.482 8.370 0.015 0.052 0.470 48 N N -5.965 112.611 118.700 -0.207 0.000 2.240 48 N HA 0.071 4.059 4.740 -1.254 0.000 0.240 48 N C -2.105 173.180 175.510 -0.375 0.000 1.277 48 N CA -1.045 51.569 53.050 -0.728 0.000 0.873 48 N CB 1.587 39.663 38.487 -0.686 0.000 1.222 48 N HN -0.222 8.090 8.380 -0.083 0.018 0.507 49 F N 3.156 123.030 119.950 -0.127 0.000 2.430 49 F HA 0.771 5.630 4.527 0.109 -0.266 0.362 49 F C -1.544 174.334 175.800 0.131 0.000 1.103 49 F CA -2.289 55.743 58.000 0.053 0.000 1.045 49 F CB 1.881 40.905 39.000 0.040 0.000 1.276 49 F HN -0.556 7.722 8.300 0.140 0.107 0.444 50 E N 7.662 127.868 120.200 0.008 0.000 2.070 50 E HA 0.338 4.704 4.350 0.026 0.000 0.261 50 E C -0.041 176.423 176.600 -0.228 0.000 0.926 50 E CA -1.216 55.178 56.400 -0.011 0.000 0.760 50 E CB -0.218 29.567 29.700 0.142 0.000 1.133 50 E HN 0.294 8.726 8.360 0.119 0.000 0.420 51 Q N 7.014 126.649 119.800 -0.276 0.000 2.858 51 Q HA -0.389 3.878 4.340 -0.122 0.000 0.191 51 Q C -0.698 175.008 176.000 -0.491 0.000 2.796 51 Q CA 1.798 57.452 55.803 -0.248 0.000 0.359 51 Q CB -0.835 27.827 28.738 -0.126 0.000 0.330 51 Q HN 0.810 8.978 8.270 -0.171 0.000 0.511 52 G N -2.340 106.037 108.800 -0.704 0.000 5.005 52 G HA2 0.037 3.233 3.960 -1.275 0.000 0.222 52 G HA3 0.037 3.787 3.960 -0.351 0.000 0.222 52 G C -2.144 172.455 174.900 -0.502 0.000 1.437 52 G CA 0.165 44.830 45.100 -0.725 0.000 0.894 52 G HN 0.157 8.011 8.290 -0.546 0.108 0.394 53 K N -1.680 118.439 120.400 -0.468 0.000 2.468 53 K HA 0.485 4.714 4.320 -0.243 -0.055 0.252 53 K C -1.754 174.961 176.600 0.191 0.000 0.932 53 K CA -1.962 54.270 56.287 -0.093 0.000 0.794 53 K CB 2.808 35.431 32.500 0.206 0.000 1.241 53 K HN -0.925 6.928 8.250 -0.662 0.000 0.428 54 F N -0.456 119.741 119.950 0.411 0.000 2.522 54 F HA 1.292 6.267 4.527 0.163 -0.349 0.324 54 F C -1.202 174.828 175.800 0.384 0.000 1.077 54 F CA -4.080 54.108 58.000 0.313 0.000 0.944 54 F CB 2.622 41.773 39.000 0.251 0.000 1.175 54 F HN 0.442 8.590 8.300 -0.253 0.000 0.468 55 F N -4.521 115.628 119.950 0.331 0.000 2.985 55 F HA 0.373 5.139 4.527 0.201 -0.118 0.322 55 F C -2.239 173.615 175.800 0.091 0.000 1.187 55 F CA -1.761 56.307 58.000 0.113 0.000 0.910 55 F CB 2.230 41.073 39.000 -0.261 0.000 1.411 55 F HN -0.290 7.836 8.300 -0.289 0.000 0.492 56 L N 0.065 121.461 121.223 0.287 0.000 2.261 56 L HA 0.170 4.597 4.340 0.145 0.000 0.289 56 L C -1.487 175.683 176.870 0.499 0.000 1.059 56 L CA -0.651 54.360 54.840 0.285 0.000 0.816 56 L CB 0.334 42.518 42.059 0.209 0.000 1.191 56 L HN 0.767 9.083 8.230 0.343 0.120 0.431 57 I N 4.590 125.321 120.570 0.267 0.000 2.460 57 I HA 0.510 5.007 4.170 0.278 -0.160 0.298 57 I C -1.521 174.476 176.117 -0.201 0.000 0.989 57 I CA -2.687 58.715 61.300 0.170 0.000 1.173 57 I CB 4.179 42.284 38.000 0.174 0.000 1.338 57 I HN -0.177 8.080 8.210 0.079 0.000 0.456 58 S N 7.054 122.417 115.700 -0.562 0.000 2.603 58 S HA 0.091 3.916 4.470 -1.275 -0.121 0.268 58 S C 1.560 175.960 174.600 -0.334 0.000 1.317 58 S CA -0.737 56.949 58.200 -0.858 0.000 1.012 58 S CB 1.271 63.955 63.200 -0.860 0.000 0.926 58 S HN -0.200 7.893 8.310 -0.362 0.000 0.539 59 D N 7.179 127.431 120.400 -0.246 0.000 2.228 59 D HA -0.188 4.398 4.640 -0.089 0.000 0.203 59 D C 0.726 176.970 176.300 -0.094 0.000 0.988 59 D CA 2.510 56.441 54.000 -0.116 0.000 0.864 59 D CB 0.338 41.095 40.800 -0.073 0.000 0.928 59 D HN 0.606 8.685 8.370 -0.286 0.119 0.469 60 N N -3.574 115.056 118.700 -0.116 0.000 2.214 60 N HA 0.091 4.799 4.740 -0.054 0.000 0.214 60 N C -1.349 174.116 175.510 -0.074 0.000 1.132 60 N CA -0.140 52.864 53.050 -0.076 0.000 0.856 60 N CB 0.819 39.270 38.487 -0.061 0.000 1.020 60 N HN -0.779 7.465 8.380 -0.169 0.035 0.509 61 N N -2.265 116.376 118.700 -0.098 0.000 2.708 61 N HA -0.350 4.395 4.740 -0.065 -0.044 0.249 61 N C -0.221 175.253 175.510 -0.060 0.000 1.097 61 N CA 1.324 54.336 53.050 -0.062 0.000 0.710 61 N CB -1.582 36.896 38.487 -0.016 0.000 1.032 61 N HN 0.324 8.408 8.380 -0.133 0.216 0.551 62 R N -4.546 115.901 120.500 -0.088 0.000 2.153 62 R HA -0.111 4.208 4.340 -0.035 0.000 0.218 62 R C -0.789 175.493 176.300 -0.029 0.000 1.072 62 R CA 1.046 57.115 56.100 -0.051 0.000 0.990 62 R CB 0.613 30.887 30.300 -0.044 0.000 0.889 62 R HN -0.094 8.070 8.270 -0.138 0.022 0.452 63 D N -2.880 117.498 120.400 -0.036 0.000 2.859 63 D HA 0.177 4.827 4.640 0.015 0.000 0.223 63 D C -2.572 173.771 176.300 0.072 0.000 1.218 63 D CA -0.773 53.249 54.000 0.037 0.000 0.850 63 D CB 3.496 44.375 40.800 0.133 0.000 1.656 63 D HN -0.615 7.662 8.370 -0.103 0.031 0.484 64 K N 1.769 122.183 120.400 0.024 0.000 2.397 64 K HA 0.851 5.553 4.320 0.242 -0.237 0.253 64 K C -1.295 175.260 176.600 -0.074 0.000 0.932 64 K CA -1.808 54.471 56.287 -0.013 0.000 0.795 64 K CB 2.448 34.682 32.500 -0.442 0.000 1.159 64 K HN 0.010 8.248 8.250 -0.020 0.000 0.424 65 L N -2.304 118.955 121.223 0.059 0.000 2.470 65 L HA 0.584 4.918 4.340 -0.011 0.000 0.268 65 L C -1.500 175.446 176.870 0.127 0.000 0.964 65 L CA -0.607 54.264 54.840 0.051 0.000 0.839 65 L CB 3.159 45.283 42.059 0.107 0.000 1.276 65 L HN 0.124 8.511 8.230 0.263 0.000 0.403 66 Y N 2.194 122.626 120.300 0.220 0.000 2.497 66 Y HA 0.012 4.964 4.550 0.463 -0.124 0.334 66 Y C 0.552 176.610 175.900 0.263 0.000 1.199 66 Y CA 1.670 59.951 58.100 0.302 0.000 1.425 66 Y CB 0.259 38.848 38.460 0.216 0.000 1.291 66 Y HN 0.442 8.922 8.280 0.333 0.000 0.562 67 V N -3.679 116.516 119.914 0.468 0.000 3.158 67 V HA 0.628 5.085 4.120 0.279 -0.170 0.311 67 V C -1.529 174.803 176.094 0.398 0.000 1.181 67 V CA -3.139 59.350 62.300 0.315 0.000 1.054 67 V CB 3.632 35.542 31.823 0.146 0.000 1.085 67 V HN -0.462 8.090 8.190 0.602 0.000 0.446 68 N N -1.772 117.103 118.700 0.292 0.000 2.352 68 N HA 0.265 5.351 4.740 0.577 0.000 0.291 68 N C -0.633 174.889 175.510 0.021 0.000 1.040 68 N CA -1.382 51.888 53.050 0.367 0.000 0.864 68 N CB 2.749 41.529 38.487 0.487 0.000 1.440 68 N HN 0.617 9.037 8.380 0.244 0.106 0.483 69 I N 1.999 122.348 120.570 -0.369 0.000 2.243 69 I HA 0.086 4.232 4.170 -0.379 -0.203 0.297 69 I C -0.121 175.216 176.117 -1.301 0.000 1.161 69 I CA -0.475 60.421 61.300 -0.674 0.000 1.298 69 I CB -1.501 36.107 38.000 -0.652 0.000 1.475 69 I HN 0.605 8.682 8.210 -0.222 0.000 0.561 70 R N 7.235 127.343 120.500 -0.654 0.000 2.460 70 R HA 0.495 4.138 4.340 -1.161 0.000 0.303 70 R C -2.560 173.546 176.300 -0.323 0.000 0.968 70 R CA -3.430 52.276 56.100 -0.656 0.000 0.889 70 R CB 2.881 32.902 30.300 -0.466 0.000 1.123 70 R HN -0.082 8.140 8.270 -0.080 0.000 0.455 71 P HA -0.204 4.245 4.420 -0.159 -0.123 0.264 71 P C 0.320 177.645 177.300 0.040 0.000 1.183 71 P CA 0.527 63.514 63.100 -0.189 0.000 0.763 71 P CB 0.478 32.097 31.700 -0.136 0.000 0.807 72 M N 5.990 125.651 119.600 0.101 0.000 2.065 72 M HA -0.152 4.480 4.480 0.254 0.000 0.259 72 M C 0.240 176.597 176.300 0.096 0.000 1.071 72 M CA 2.162 57.539 55.300 0.129 0.000 1.109 72 M CB 0.636 33.265 32.600 0.047 0.000 1.313 72 M HN 0.386 8.623 8.290 0.091 0.107 0.408 73 D N -4.020 116.418 120.400 0.063 0.000 2.251 73 D HA 0.066 4.741 4.640 0.059 0.000 0.210 73 D C -1.675 174.644 176.300 0.032 0.000 1.304 73 D CA 1.602 55.631 54.000 0.048 0.000 0.912 73 D CB 0.660 41.480 40.800 0.032 0.000 1.553 73 D HN 0.067 8.471 8.370 0.057 0.000 0.526 74 N N -0.437 118.303 118.700 0.067 0.000 2.351 74 N HA -0.078 4.668 4.740 0.009 0.000 0.327 74 N C -1.031 174.566 175.510 0.144 0.000 0.832 74 N CA 0.853 53.931 53.050 0.045 0.000 0.596 74 N CB 0.523 38.964 38.487 -0.076 0.000 2.321 74 N HN 0.449 8.888 8.380 0.097 0.000 1.009 75 S N 0.389 116.244 115.700 0.258 0.000 2.661 75 S HA 0.057 4.675 4.470 0.246 0.000 0.268 75 S C -1.679 173.124 174.600 0.339 0.000 1.162 75 S CA -0.753 57.658 58.200 0.352 0.000 0.817 75 S CB 1.851 65.431 63.200 0.633 0.000 1.141 75 S HN -0.636 7.817 8.310 0.239 0.000 0.477 76 A N 0.816 123.850 122.820 0.356 0.000 2.331 76 A HA 0.363 4.839 4.320 0.260 0.000 0.320 76 A C -1.711 176.137 177.584 0.440 0.000 1.138 76 A CA -0.378 51.840 52.037 0.301 0.000 0.790 76 A CB 1.627 20.717 19.000 0.150 0.000 1.206 76 A HN 0.122 8.470 8.150 0.330 0.000 0.470 77 W N 0.148 121.470 121.300 0.037 0.000 2.706 77 W HA 0.173 4.767 4.660 -0.111 0.000 0.346 77 W C -0.573 175.830 176.519 -0.193 0.000 1.071 77 W CA -1.907 55.421 57.345 -0.027 0.000 1.206 77 W CB 2.399 31.963 29.460 0.173 0.000 1.413 77 W HN 0.232 8.676 8.180 0.439 0.000 0.542 78 T N 5.707 120.066 114.554 -0.324 0.000 2.738 78 T HA -0.010 4.120 4.350 -0.367 0.000 0.293 78 T C -0.397 173.862 174.700 -0.736 0.000 0.913 78 T CA 0.820 62.587 62.100 -0.555 0.000 1.103 78 T CB 0.427 68.758 68.868 -0.895 0.000 0.880 78 T HN 0.698 8.537 8.240 -0.506 0.098 0.526 79 T N 7.221 121.351 114.554 -0.707 0.000 2.723 79 T HA 0.049 3.174 4.350 -2.041 0.000 0.297 79 T C -1.198 173.188 174.700 -0.524 0.000 0.925 79 T CA -0.059 61.420 62.100 -1.034 0.000 1.030 79 T CB 0.458 68.945 68.868 -0.635 0.000 0.905 79 T HN 0.295 8.268 8.240 -0.446 0.000 0.502 80 D N 7.603 127.732 120.400 -0.452 0.000 2.340 80 D HA 0.278 4.791 4.640 -0.212 0.000 0.243 80 D C -1.459 174.678 176.300 -0.272 0.000 0.988 80 D CA -1.708 52.145 54.000 -0.245 0.000 0.959 80 D CB 2.912 43.623 40.800 -0.148 0.000 1.226 80 D HN -0.324 7.700 8.370 -0.577 0.000 0.509 81 N N 0.125 118.628 118.700 -0.329 0.000 2.446 81 N HA -0.120 4.258 4.740 -0.603 0.000 0.179 81 N C 0.771 175.637 175.510 -1.073 0.000 1.054 81 N CA 1.365 54.062 53.050 -0.588 0.000 0.905 81 N CB 0.492 38.797 38.487 -0.305 0.000 0.973 81 N HN 0.326 8.560 8.380 -0.242 0.000 0.448 82 G N -3.213 105.276 108.800 -0.518 0.000 2.651 82 G HA2 0.161 4.080 3.960 -0.068 0.000 0.207 82 G HA3 0.161 4.151 3.960 0.021 -0.017 0.207 82 G C -2.072 172.905 174.900 0.128 0.000 1.131 82 G CA 0.497 45.523 45.100 -0.123 0.000 0.816 82 G HN 0.302 8.751 8.290 -0.318 -0.349 0.534 83 V N -6.208 113.746 119.914 0.066 0.000 3.040 83 V HA 1.136 5.714 4.120 0.335 -0.257 0.312 83 V C -2.624 173.653 176.094 0.305 0.000 1.115 83 V CA -3.258 59.168 62.300 0.210 0.000 0.998 83 V CB 3.747 35.591 31.823 0.035 0.000 1.042 83 V HN -0.893 7.424 8.190 -0.061 -0.163 0.433 84 F N 3.285 123.417 119.950 0.304 0.000 2.659 84 F HA 0.688 5.517 4.527 0.258 -0.148 0.342 84 F C -1.688 174.325 175.800 0.355 0.000 1.168 84 F CA -1.758 56.446 58.000 0.340 0.000 1.003 84 F CB 3.475 42.692 39.000 0.362 0.000 1.267 84 F HN -0.264 8.396 8.300 0.472 -0.076 0.463 85 Y N 3.159 123.432 120.300 -0.045 0.000 2.477 85 Y HA 1.019 5.390 4.550 -0.746 -0.269 0.347 85 Y C -2.164 173.298 175.900 -0.729 0.000 0.981 85 Y CA -4.120 53.660 58.100 -0.533 0.000 1.033 85 Y CB 3.177 41.212 38.460 -0.708 0.000 1.245 85 Y HN 0.200 8.425 8.280 -0.092 0.000 0.455 86 K N 1.282 120.819 120.400 -1.438 0.000 2.237 86 K HA -0.048 3.736 4.320 -0.893 0.000 0.270 86 K C -0.633 175.626 176.600 -0.568 0.000 1.015 86 K CA -0.389 55.200 56.287 -1.163 0.000 0.949 86 K CB 0.355 32.044 32.500 -1.353 0.000 0.976 86 K HN -0.395 6.727 8.250 -1.879 0.000 0.472 87 N N 0.590 119.067 118.700 -0.372 0.000 2.457 87 N HA -0.122 4.505 4.740 -0.188 0.000 0.180 87 N C -0.490 174.970 175.510 -0.085 0.000 1.050 87 N CA 1.695 54.627 53.050 -0.197 0.000 0.906 87 N CB 0.713 39.113 38.487 -0.146 0.000 0.968 87 N HN 0.285 8.471 8.380 -0.323 0.000 0.445 88 D N -1.017 119.326 120.400 -0.094 0.000 2.344 88 D HA -0.038 4.610 4.640 0.013 0.000 0.244 88 D C -1.483 174.816 176.300 -0.001 0.000 1.134 88 D CA 0.196 54.190 54.000 -0.010 0.000 0.930 88 D CB 1.604 42.436 40.800 0.054 0.000 1.175 88 D HN -0.189 8.033 8.370 -0.162 0.052 0.437 89 V N -2.592 117.346 119.914 0.041 0.000 2.540 89 V HA 0.534 4.844 4.120 0.052 -0.159 0.302 89 V C -0.464 175.673 176.094 0.072 0.000 1.035 89 V CA -2.658 59.675 62.300 0.056 0.000 0.873 89 V CB 1.933 33.790 31.823 0.056 0.000 0.992 89 V HN 0.035 8.254 8.190 0.047 0.000 0.428 90 G N 5.862 114.715 108.800 0.088 0.000 2.361 90 G HA2 -0.016 4.094 3.960 0.072 0.000 0.305 90 G HA3 -0.016 4.003 3.960 0.098 0.000 0.305 90 G C -2.136 172.853 174.900 0.148 0.000 1.367 90 G CA -0.152 45.008 45.100 0.099 0.000 0.951 90 G HN 0.339 8.681 8.290 0.087 0.000 0.615 91 S N -0.514 115.265 115.700 0.132 0.000 2.498 91 S HA -0.190 4.397 4.470 0.194 0.000 0.281 91 S C -0.085 174.657 174.600 0.237 0.000 1.265 91 S CA 1.011 59.312 58.200 0.167 0.000 1.071 91 S CB -0.154 63.108 63.200 0.103 0.000 0.894 91 S HN 0.171 8.538 8.310 0.094 0.000 0.491 92 W N 8.731 130.116 121.300 0.142 0.000 2.601 92 W HA -0.036 4.739 4.660 0.191 0.000 0.292 92 W C -0.212 176.399 176.519 0.154 0.000 1.153 92 W CA 1.465 58.931 57.345 0.202 0.000 1.448 92 W CB 0.481 30.162 29.460 0.368 0.000 1.113 92 W HN -0.161 8.292 8.180 0.456 0.000 0.548 93 G N 0.705 109.662 108.800 0.262 0.000 2.137 93 G HA2 -0.446 3.813 3.960 0.192 0.000 0.241 93 G HA3 -0.446 3.529 3.960 0.025 0.000 0.241 93 G C -0.401 174.330 174.900 -0.282 0.000 0.689 93 G CA 0.530 45.664 45.100 0.055 0.000 1.099 93 G HN -0.236 8.331 8.290 0.462 0.000 0.332 94 G N 1.155 109.719 108.800 -0.393 0.000 2.772 94 G HA2 0.136 3.871 3.960 -0.375 0.000 0.284 94 G HA3 0.136 3.348 3.960 -1.246 0.000 0.284 94 G C -3.060 171.754 174.900 -0.144 0.000 1.217 94 G CA 0.067 44.797 45.100 -0.617 0.000 0.831 94 G HN -0.052 8.284 8.290 0.078 0.000 0.523 95 T N -0.294 114.208 114.554 -0.087 0.000 2.809 95 T HA 0.837 5.495 4.350 0.133 -0.228 0.284 95 T C 0.028 174.865 174.700 0.228 0.000 0.992 95 T CA -2.215 59.948 62.100 0.105 0.000 0.957 95 T CB 1.519 70.385 68.868 -0.003 0.000 0.942 95 T HN -0.369 7.711 8.240 -0.265 0.000 0.439 96 I N -0.563 120.070 120.570 0.104 0.000 2.982 96 I HA 0.594 4.882 4.170 -0.063 -0.156 0.312 96 I C -1.897 174.139 176.117 -0.135 0.000 1.041 96 I CA -3.225 58.007 61.300 -0.114 0.000 1.053 96 I CB 2.695 40.417 38.000 -0.462 0.000 1.248 96 I HN -0.058 8.203 8.210 0.086 0.000 0.471 97 G N -1.046 107.663 108.800 -0.151 0.000 2.672 97 G HA2 0.373 4.343 3.960 -0.246 0.000 0.292 97 G HA3 0.373 4.078 3.960 -0.425 0.000 0.292 97 G C -2.741 171.972 174.900 -0.311 0.000 1.375 97 G CA -1.506 43.423 45.100 -0.285 0.000 0.890 97 G HN 0.410 8.547 8.290 -0.069 0.112 0.476 98 I N 1.338 121.704 120.570 -0.341 0.000 2.322 98 I HA 0.091 4.309 4.170 -0.139 -0.131 0.292 98 I C -0.956 174.990 176.117 -0.285 0.000 1.060 98 I CA -0.980 60.182 61.300 -0.230 0.000 1.309 98 I CB -0.175 37.717 38.000 -0.180 0.000 1.415 98 I HN 0.283 8.299 8.210 -0.325 0.000 0.492 99 Y N 7.478 127.730 120.300 -0.081 0.000 2.335 99 Y HA 0.306 4.975 4.550 -0.036 -0.141 0.338 99 Y C -0.840 175.068 175.900 0.014 0.000 0.977 99 Y CA -2.056 56.026 58.100 -0.030 0.000 1.114 99 Y CB 1.676 40.127 38.460 -0.016 0.000 1.182 99 Y HN 0.510 8.964 8.280 0.290 0.000 0.463 100 V N 4.387 124.386 119.914 0.141 0.000 2.637 100 V HA -0.189 4.018 4.120 0.145 0.000 0.296 100 V C -1.019 175.171 176.094 0.159 0.000 1.046 100 V CA 0.000 62.378 62.300 0.130 0.000 1.066 100 V CB 1.302 33.166 31.823 0.070 0.000 0.968 100 V HN 0.648 8.894 8.190 0.093 0.000 0.483 101 D N 8.668 129.180 120.400 0.187 0.000 2.357 101 D HA -0.222 4.510 4.640 0.153 0.000 0.265 101 D C 0.205 176.575 176.300 0.117 0.000 1.334 101 D CA 1.081 55.180 54.000 0.165 0.000 0.984 101 D CB -0.221 40.699 40.800 0.199 0.000 1.077 101 D HN 0.076 8.475 8.370 0.220 0.103 0.514 102 G N 6.488 115.342 108.800 0.091 0.000 2.160 102 G HA2 -0.433 3.632 3.960 0.054 0.000 0.251 102 G HA3 -0.433 3.561 3.960 0.057 0.000 0.251 102 G C -0.601 174.334 174.900 0.060 0.000 1.008 102 G CA -0.008 45.130 45.100 0.064 0.000 0.724 102 G HN 0.275 8.902 8.290 0.096 -0.280 0.514 103 Q N -1.918 117.922 119.800 0.066 0.000 2.474 103 Q HA -0.506 3.965 4.340 0.048 -0.102 0.282 103 Q C -0.508 175.521 176.000 0.049 0.000 1.323 103 Q CA 0.844 56.677 55.803 0.050 0.000 0.820 103 Q CB -0.284 28.476 28.738 0.036 0.000 0.914 103 Q HN -0.567 7.725 8.270 0.080 0.027 0.304 104 Q N 3.321 123.154 119.800 0.055 0.000 1.965 104 Q HA -0.170 4.213 4.340 0.070 0.000 0.200 104 Q C 0.661 176.686 176.000 0.042 0.000 0.981 104 Q CA 2.415 58.254 55.803 0.061 0.000 0.834 104 Q CB 0.722 29.505 28.738 0.075 0.000 0.900 104 Q HN 0.530 8.831 8.270 0.053 0.000 0.426 105 T N -5.499 109.073 114.554 0.030 0.000 3.978 105 T HA -0.037 4.326 4.350 0.022 0.000 0.312 105 T C -1.702 173.006 174.700 0.013 0.000 0.873 105 T CA 1.000 63.115 62.100 0.024 0.000 1.238 105 T CB 0.661 69.548 68.868 0.032 0.000 0.981 105 T HN -0.007 8.247 8.240 0.024 0.000 0.468 106 N N 1.284 119.989 118.700 0.008 0.000 2.623 106 N HA -0.257 4.467 4.740 -0.026 0.000 0.271 106 N C -1.746 173.777 175.510 0.022 0.000 1.206 106 N CA 0.667 53.713 53.050 -0.007 0.000 0.666 106 N CB -0.205 38.267 38.487 -0.025 0.000 0.887 106 N HN 0.051 8.440 8.380 0.015 0.000 0.554 107 T N 3.681 118.266 114.554 0.051 0.000 2.780 107 T HA 0.171 4.546 4.350 0.042 0.000 0.294 107 T C -1.835 172.911 174.700 0.077 0.000 0.949 107 T CA -1.547 60.590 62.100 0.060 0.000 1.074 107 T CB 0.418 69.326 68.868 0.068 0.000 0.910 107 T HN 0.010 8.290 8.240 0.066 0.000 0.501 108 P HA -0.130 4.317 4.420 0.045 0.000 0.172 108 P C -2.137 175.215 177.300 0.086 0.000 0.821 108 P CA -0.330 62.803 63.100 0.055 0.000 1.150 108 P CB -0.680 31.043 31.700 0.039 0.000 1.263 109 P HA 0.123 4.702 4.420 0.265 0.000 0.338 109 P C -1.117 176.275 177.300 0.154 0.000 1.308 109 P CA -1.069 62.167 63.100 0.227 0.000 0.753 109 P CB 1.276 33.160 31.700 0.307 0.000 1.579 110 G N -2.116 106.804 108.800 0.200 0.000 3.645 110 G HA2 -0.012 3.999 3.960 0.085 0.000 0.122 110 G HA3 -0.012 3.990 3.960 0.070 0.000 0.122 110 G C -1.906 173.076 174.900 0.137 0.000 1.252 110 G CA 1.066 46.234 45.100 0.113 0.000 1.225 110 G HN 0.251 8.757 8.290 0.360 0.000 0.541 111 N N 1.964 120.731 118.700 0.111 0.000 2.258 111 N HA 0.375 5.207 4.740 0.154 0.000 0.299 111 N C -2.304 173.262 175.510 0.094 0.000 1.047 111 N CA -0.504 52.613 53.050 0.112 0.000 0.814 111 N CB 3.284 41.790 38.487 0.033 0.000 1.413 111 N HN -0.063 8.343 8.380 0.044 0.000 0.478 112 Y N 2.754 123.051 120.300 -0.006 0.000 2.462 112 Y HA 0.339 4.999 4.550 0.003 -0.107 0.346 112 Y C -0.556 175.332 175.900 -0.020 0.000 0.976 112 Y CA -0.967 57.129 58.100 -0.006 0.000 1.044 112 Y CB 4.497 42.955 38.460 -0.004 0.000 1.230 112 Y HN 0.326 8.666 8.280 0.263 0.098 0.455 113 T N 5.475 120.069 114.554 0.066 0.000 2.864 113 T HA 0.370 4.735 4.350 0.024 0.000 0.299 113 T C -1.332 173.361 174.700 -0.013 0.000 1.011 113 T CA 0.117 62.226 62.100 0.015 0.000 0.975 113 T CB 0.606 69.463 68.868 -0.019 0.000 0.962 113 T HN 1.086 9.227 8.240 0.014 0.107 0.448 114 L N 4.183 125.393 121.223 -0.023 0.000 2.433 114 L HA 0.627 4.901 4.340 -0.110 0.000 0.256 114 L C -1.532 175.294 176.870 -0.073 0.000 1.063 114 L CA -1.567 53.230 54.840 -0.071 0.000 0.922 114 L CB -0.330 41.685 42.059 -0.073 0.000 1.238 114 L HN 0.675 8.900 8.230 -0.009 0.000 0.466 115 T N 5.473 119.987 114.554 -0.067 0.000 2.799 115 T HA -0.156 4.165 4.350 -0.049 0.000 0.296 115 T C -0.752 173.907 174.700 -0.069 0.000 0.947 115 T CA 1.747 63.814 62.100 -0.056 0.000 1.141 115 T CB 0.303 69.147 68.868 -0.040 0.000 0.891 115 T HN 0.211 8.409 8.240 -0.070 0.000 0.533 116 L N 8.559 129.740 121.223 -0.070 0.000 2.305 116 L HA 0.465 4.858 4.340 -0.091 -0.108 0.284 116 L C -1.045 175.790 176.870 -0.058 0.000 1.013 116 L CA -1.396 53.396 54.840 -0.081 0.000 0.819 116 L CB 1.524 43.522 42.059 -0.102 0.000 1.227 116 L HN 1.043 9.129 8.230 -0.060 0.108 0.417 117 T N 5.913 120.426 114.554 -0.069 0.000 2.743 117 T HA 0.168 4.503 4.350 -0.025 0.000 0.293 117 T C -0.378 174.317 174.700 -0.009 0.000 0.945 117 T CA 0.583 62.656 62.100 -0.044 0.000 1.030 117 T CB 0.217 69.041 68.868 -0.074 0.000 0.912 117 T HN 0.806 8.883 8.240 -0.100 0.103 0.483 118 G N 4.402 113.218 108.800 0.025 0.000 2.572 118 G HA2 0.130 4.135 3.960 0.076 0.000 0.261 118 G HA3 0.130 4.136 3.960 0.077 0.000 0.261 118 G C -1.666 173.289 174.900 0.091 0.000 1.197 118 G CA -1.014 44.127 45.100 0.068 0.000 0.870 118 G HN -0.476 7.826 8.290 0.021 0.000 0.548 119 G N -1.394 107.489 108.800 0.139 0.000 2.320 119 G HA2 0.182 4.287 3.960 0.164 0.000 0.297 119 G HA3 0.182 4.300 3.960 0.086 -0.107 0.297 119 G C -2.255 172.782 174.900 0.228 0.000 1.344 119 G CA 0.134 45.321 45.100 0.144 0.000 0.851 119 G HN -0.568 7.819 8.290 0.163 0.000 0.567 120 Y N -3.871 116.527 120.300 0.163 0.000 2.654 120 Y HA 0.426 5.088 4.550 0.186 0.000 0.327 120 Y C -2.547 173.503 175.900 0.251 0.000 1.122 120 Y CA -2.644 55.562 58.100 0.177 0.000 1.227 120 Y CB 2.818 41.349 38.460 0.118 0.000 1.370 120 Y HN -0.032 8.158 8.280 -0.150 0.000 0.528 121 W N -0.343 121.080 121.300 0.204 0.000 3.138 121 W HA 0.604 5.407 4.660 -0.044 -0.169 0.331 121 W C -2.602 173.981 176.519 0.108 0.000 1.166 121 W CA -1.412 55.953 57.345 0.032 0.000 1.212 121 W CB 4.603 33.984 29.460 -0.132 0.000 1.399 121 W HN 0.603 9.139 8.180 0.593 0.000 0.514 122 A N 4.828 127.422 122.820 -0.377 0.000 3.410 122 A HA 0.390 4.917 4.320 0.089 -0.153 0.276 122 A C -2.198 175.213 177.584 -0.287 0.000 0.995 122 A CA -0.000 51.956 52.037 -0.134 0.000 0.934 122 A CB 0.740 19.741 19.000 0.001 0.000 1.191 122 A HN 0.671 8.113 8.150 -0.991 0.113 0.511 123 K N -0.123 120.150 120.400 -0.211 0.000 4.760 123 K HA -0.002 4.367 4.320 0.082 0.000 0.650 123 K C -2.537 174.359 176.600 0.494 0.000 0.771 123 K CA 0.578 56.879 56.287 0.022 0.000 0.904 123 K CB 1.197 33.594 32.500 -0.171 0.000 1.919 123 K HN -0.363 7.856 8.250 -0.052 0.000 0.909 124 D N -1.590 119.083 120.400 0.454 0.000 2.614 124 D HA 0.001 5.132 4.640 0.820 0.000 0.203 124 D C -0.596 176.027 176.300 0.538 0.000 1.312 124 D CA 0.123 54.496 54.000 0.622 0.000 0.889 124 D CB 1.202 42.227 40.800 0.376 0.000 1.615 124 D HN 0.051 8.528 8.370 0.178 0.000 0.567 125 N N 4.524 123.649 118.700 0.709 0.000 2.806 125 N HA -0.511 4.475 4.740 0.410 0.000 0.224 125 N C -0.091 175.649 175.510 0.384 0.000 0.837 125 N CA 2.890 56.209 53.050 0.448 0.000 1.394 125 N CB -0.451 38.177 38.487 0.235 0.000 0.940 125 N HN 0.264 9.093 8.380 0.749 0.000 0.601 126 K N 0.381 120.921 120.400 0.234 0.000 2.585 126 K HA -0.134 4.241 4.320 0.090 0.000 0.194 126 K C -0.751 175.855 176.600 0.011 0.000 1.037 126 K CA 1.065 57.395 56.287 0.072 0.000 0.964 126 K CB 0.018 32.512 32.500 -0.010 0.000 0.787 126 K HN -0.096 8.160 8.250 0.244 0.140 0.488 127 Q N -4.865 114.956 119.800 0.034 0.000 2.464 127 Q HA -0.139 4.379 4.340 0.297 0.000 0.286 127 Q C -0.561 175.194 176.000 -0.408 0.000 1.343 127 Q CA 0.017 55.855 55.803 0.058 0.000 0.772 127 Q CB -1.667 27.305 28.738 0.390 0.000 1.160 127 Q HN -0.030 8.307 8.270 0.297 0.112 0.422 128 G N -0.661 107.456 108.800 -1.139 0.000 3.401 128 G HA2 0.073 3.635 3.960 -0.663 0.000 0.251 128 G HA3 0.073 3.447 3.960 -0.976 0.000 0.251 128 G C -2.085 172.217 174.900 -0.996 0.000 0.960 128 G CA -0.679 43.828 45.100 -0.987 0.000 1.900 128 G HN 0.234 7.563 8.290 -1.602 0.000 0.645 129 F N -0.348 119.210 119.950 -0.653 0.000 2.458 129 F HA 0.835 5.303 4.527 -0.334 -0.141 0.330 129 F C -1.570 174.004 175.800 -0.377 0.000 1.082 129 F CA -2.867 54.925 58.000 -0.346 0.000 0.995 129 F CB 2.611 41.612 39.000 0.001 0.000 1.170 129 F HN -0.463 7.377 8.300 -0.644 0.074 0.478 130 T N 4.628 118.910 114.554 -0.453 0.000 2.906 130 T HA 0.431 4.498 4.350 -0.472 0.000 0.302 130 T C -2.487 172.040 174.700 -0.288 0.000 1.002 130 T CA -1.566 60.195 62.100 -0.564 0.000 0.988 130 T CB 1.397 69.666 68.868 -0.997 0.000 0.972 130 T HN 0.858 8.733 8.240 -0.430 0.106 0.447 131 P HA 0.068 4.715 4.420 0.060 -0.192 0.265 131 P C -0.670 176.639 177.300 0.015 0.000 1.222 131 P CA -0.585 62.530 63.100 0.024 0.000 0.767 131 P CB 0.255 31.985 31.700 0.050 0.000 0.801 132 S N 5.162 120.900 115.700 0.063 0.000 2.556 132 S HA 0.107 4.629 4.470 0.087 0.000 0.271 132 S C -0.893 173.771 174.600 0.107 0.000 1.135 132 S CA -0.336 57.930 58.200 0.109 0.000 0.858 132 S CB 3.034 66.367 63.200 0.221 0.000 1.114 132 S HN 0.226 8.456 8.310 0.073 0.124 0.468 133 G N 2.624 111.480 108.800 0.094 0.000 2.552 133 G HA2 -0.317 3.688 3.960 0.076 0.000 0.267 133 G HA3 -0.317 3.905 3.960 0.094 -0.207 0.267 133 G C -1.426 173.509 174.900 0.058 0.000 1.174 133 G CA 0.137 45.285 45.100 0.081 0.000 0.955 133 G HN 0.211 8.555 8.290 0.090 0.000 0.546 134 T N 5.909 120.495 114.554 0.054 0.000 2.876 134 T HA 0.226 4.595 4.350 0.032 0.000 0.289 134 T C -0.691 174.026 174.700 0.028 0.000 1.014 134 T CA -0.811 61.311 62.100 0.036 0.000 0.986 134 T CB 2.334 71.222 68.868 0.032 0.000 1.021 134 T HN -0.070 8.209 8.240 0.064 0.000 0.458 135 T N 7.536 122.099 114.554 0.015 0.000 2.727 135 T HA 0.157 4.621 4.350 0.001 -0.114 0.298 135 T C -0.296 174.401 174.700 -0.004 0.000 0.942 135 T CA 0.118 62.220 62.100 0.002 0.000 0.997 135 T CB 0.653 69.519 68.868 -0.003 0.000 0.917 135 T HN 0.425 8.674 8.240 0.016 0.000 0.487 136 G N 5.256 114.049 108.800 -0.011 0.000 2.322 136 G HA2 0.356 4.442 3.960 -0.011 0.000 0.309 136 G HA3 0.356 4.305 3.960 -0.018 0.000 0.309 136 G C -2.035 172.847 174.900 -0.029 0.000 1.121 136 G CA -1.105 43.985 45.100 -0.017 0.000 0.886 136 G HN 0.414 8.696 8.290 -0.013 0.000 0.447 137 T N 9.411 123.951 114.554 -0.024 0.000 2.875 137 T HA 0.054 4.383 4.350 -0.035 0.000 0.307 137 T C -0.605 174.077 174.700 -0.030 0.000 1.013 137 T CA -0.189 61.894 62.100 -0.028 0.000 0.970 137 T CB 0.102 68.959 68.868 -0.019 0.000 0.986 137 T HN 0.831 9.551 8.240 -0.018 -0.490 0.536 138 T N 9.653 124.182 114.554 -0.042 0.000 2.752 138 T HA -0.117 4.350 4.350 -0.040 -0.141 0.295 138 T C -1.585 173.100 174.700 -0.024 0.000 0.923 138 T CA 1.161 63.235 62.100 -0.043 0.000 1.112 138 T CB 0.559 69.387 68.868 -0.068 0.000 0.884 138 T HN -0.017 8.192 8.240 -0.052 0.000 0.525 139 K N 8.780 129.172 120.400 -0.013 0.000 2.339 139 K HA 0.582 5.073 4.320 0.026 -0.155 0.264 139 K C -2.401 174.209 176.600 0.017 0.000 0.986 139 K CA -1.370 54.924 56.287 0.011 0.000 0.866 139 K CB 2.921 35.426 32.500 0.008 0.000 1.103 139 K HN 0.870 8.976 8.250 -0.020 0.132 0.441 140 L N 9.466 130.721 121.223 0.054 0.000 2.321 140 L HA 0.728 5.225 4.340 -0.008 -0.161 0.272 140 L C -1.338 175.580 176.870 0.080 0.000 1.050 140 L CA -1.579 53.279 54.840 0.030 0.000 0.893 140 L CB 0.908 42.954 42.059 -0.021 0.000 1.272 140 L HN 0.660 8.832 8.230 0.099 0.117 0.435 141 T N 8.613 123.194 114.554 0.045 0.000 2.909 141 T HA 0.271 4.836 4.350 0.107 -0.151 0.286 141 T C -1.841 172.876 174.700 0.028 0.000 1.002 141 T CA 0.101 62.236 62.100 0.058 0.000 1.074 141 T CB 1.550 70.439 68.868 0.034 0.000 0.984 141 T HN -0.079 8.172 8.240 0.019 0.000 0.495 142 V N 5.268 125.208 119.914 0.043 0.000 2.370 142 V HA 0.377 4.669 4.120 -0.010 -0.179 0.279 142 V C -1.396 174.706 176.094 0.013 0.000 1.029 142 V CA -2.078 60.231 62.300 0.014 0.000 0.870 142 V CB 0.857 32.692 31.823 0.019 0.000 0.984 142 V HN 0.291 8.421 8.190 0.078 0.106 0.451 143 T N 0.000 114.554 114.554 0.001 0.000 3.816 143 T HA 0.000 4.353 4.350 0.005 0.000 0.228 143 T CA 0.000 62.100 62.100 0.001 0.000 1.349 143 T CB 0.000 68.869 68.868 0.001 0.000 0.612 143 T HN 0.000 8.235 8.240 -0.008 0.000 0.658