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 2i9y_1_A DATA FIRST_RESID 17 DATA SEQUENCE TEASSLVGKL ETDVEIKASA DKFHHMFAGK PHHVSKASPG NIQGCDLHEG DATA SEQUENCE DWGTVGSIVF WNYVHDGEAK VAKERIEAVE PDKNLITFRV IEGDLMKEYK DATA SEQUENCE SFLLTIQVTP KPGGPGSIVH WHLEYEKISE EVAHPETLLQ FCVEVSKEID DATA SEQUENCE EHLLAEE 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 17 T HA 0.000 4.347 4.350 -0.005 0.000 0.228 17 T C 0.000 174.695 174.700 -0.008 0.000 1.109 17 T CA 0.000 62.096 62.100 -0.006 0.000 1.349 17 T CB 0.000 68.865 68.868 -0.006 0.000 0.612 18 E N -0.647 119.548 120.200 -0.009 0.000 8.880 18 E HA -0.472 3.941 4.350 -0.011 -0.070 0.183 18 E C -1.224 175.368 176.600 -0.013 0.000 1.450 18 E CA 0.553 56.947 56.400 -0.011 0.000 2.521 18 E CB -0.237 29.456 29.700 -0.011 0.000 1.229 18 E HN -0.216 8.139 8.360 -0.008 0.000 0.443 19 A N 1.293 124.104 122.820 -0.015 0.000 2.544 19 A HA -0.015 4.289 4.320 -0.026 0.000 0.301 19 A C -0.174 177.400 177.584 -0.017 0.000 1.368 19 A CA 0.154 52.178 52.037 -0.021 0.000 1.045 19 A CB -0.277 18.708 19.000 -0.024 0.000 1.129 19 A HN 0.184 8.682 8.150 -0.013 -0.356 0.540 20 S N 3.933 119.624 115.700 -0.016 0.000 2.383 20 S HA -0.216 4.248 4.470 -0.009 0.000 0.227 20 S C 0.963 175.557 174.600 -0.011 0.000 1.026 20 S CA 2.493 60.686 58.200 -0.011 0.000 0.981 20 S CB 0.133 63.327 63.200 -0.010 0.000 0.818 20 S HN 0.035 8.334 8.310 -0.018 0.000 0.472 21 S N -0.042 115.649 115.700 -0.016 0.000 2.558 21 S HA 0.032 4.497 4.470 -0.009 0.000 0.217 21 S C 0.079 174.670 174.600 -0.014 0.000 0.975 21 S CA 0.651 58.843 58.200 -0.014 0.000 0.912 21 S CB 0.500 63.688 63.200 -0.019 0.000 0.776 21 S HN 0.123 8.420 8.310 -0.021 0.000 0.526 22 L N -4.652 116.561 121.223 -0.016 0.000 5.394 22 L HA -0.402 4.008 4.340 -0.012 -0.077 0.428 22 L C -1.227 175.628 176.870 -0.025 0.000 0.929 22 L CA 1.546 56.380 54.840 -0.010 0.000 1.462 22 L CB -1.217 40.846 42.059 0.007 0.000 1.520 22 L HN -0.706 7.366 8.230 -0.018 0.147 0.636 23 V N 0.047 119.935 119.914 -0.043 0.000 2.470 23 V HA -0.064 4.147 4.120 -0.073 -0.135 0.276 23 V C -0.093 175.894 176.094 -0.179 0.000 1.040 23 V CA 0.356 62.606 62.300 -0.084 0.000 1.008 23 V CB 0.786 32.578 31.823 -0.052 0.000 0.990 23 V HN -0.652 7.368 8.190 -0.030 0.152 0.477 24 G N 7.960 116.541 108.800 -0.364 0.000 2.473 24 G HA2 0.554 4.322 3.960 -0.319 0.000 0.321 24 G HA3 0.554 4.114 3.960 -0.667 0.000 0.321 24 G C -3.277 171.135 174.900 -0.813 0.000 1.200 24 G CA -1.248 43.520 45.100 -0.554 0.000 0.963 24 G HN 0.819 8.759 8.290 -0.393 0.114 0.483 25 K N -0.216 119.864 120.400 -0.534 0.000 2.536 25 K HA 0.516 4.713 4.320 -0.359 -0.093 0.269 25 K C -1.936 174.617 176.600 -0.079 0.000 0.965 25 K CA -1.286 54.813 56.287 -0.314 0.000 0.860 25 K CB 3.779 36.156 32.500 -0.204 0.000 1.423 25 K HN 0.100 8.136 8.250 -0.357 0.000 0.438 26 L N 0.208 121.477 121.223 0.077 0.000 2.482 26 L HA 0.395 4.774 4.340 0.065 0.000 0.263 26 L C -2.488 174.447 176.870 0.108 0.000 0.957 26 L CA -0.104 54.805 54.840 0.115 0.000 0.836 26 L CB 3.965 46.142 42.059 0.196 0.000 1.324 26 L HN 0.583 8.769 8.230 0.105 0.108 0.406 27 E N 4.554 124.814 120.200 0.101 0.000 2.256 27 E HA 0.772 5.382 4.350 0.195 -0.143 0.268 27 E C -1.414 175.275 176.600 0.149 0.000 0.877 27 E CA -1.424 55.065 56.400 0.148 0.000 0.757 27 E CB 3.178 32.967 29.700 0.148 0.000 1.183 27 E HN 0.210 8.620 8.360 0.083 0.000 0.418 28 T N 3.203 117.876 114.554 0.198 0.000 2.883 28 T HA 0.331 4.751 4.350 0.116 0.000 0.301 28 T C -2.514 172.330 174.700 0.241 0.000 1.158 28 T CA -2.050 60.138 62.100 0.147 0.000 1.007 28 T CB 1.744 70.628 68.868 0.028 0.000 1.186 28 T HN 0.467 8.879 8.240 0.288 0.000 0.499 29 D N 4.881 125.387 120.400 0.176 0.000 2.696 29 D HA 0.637 5.624 4.640 0.298 -0.169 0.251 29 D C -1.084 175.289 176.300 0.121 0.000 1.188 29 D CA -0.496 53.618 54.000 0.190 0.000 0.876 29 D CB 2.984 43.867 40.800 0.138 0.000 1.334 29 D HN 0.049 8.485 8.370 0.109 0.000 0.540 30 V N 3.595 123.616 119.914 0.178 0.000 2.547 30 V HA 0.283 4.428 4.120 0.043 0.000 0.299 30 V C -1.151 174.969 176.094 0.044 0.000 1.040 30 V CA -2.124 60.238 62.300 0.102 0.000 0.913 30 V CB 2.657 34.572 31.823 0.155 0.000 0.992 30 V HN 0.723 9.102 8.190 0.315 0.000 0.449 31 E N 4.602 124.811 120.200 0.014 0.000 2.231 31 E HA 0.215 4.542 4.350 -0.039 0.000 0.277 31 E C -0.612 175.987 176.600 -0.002 0.000 0.999 31 E CA -0.520 55.873 56.400 -0.012 0.000 0.827 31 E CB 1.305 30.999 29.700 -0.011 0.000 1.101 31 E HN 0.243 8.611 8.360 0.014 0.000 0.393 32 I N -3.783 116.777 120.570 -0.017 0.000 3.002 32 I HA 0.621 4.798 4.170 0.011 0.000 0.310 32 I C -0.694 175.423 176.117 -0.000 0.000 1.087 32 I CA -2.514 58.785 61.300 -0.002 0.000 1.017 32 I CB 3.088 41.084 38.000 -0.007 0.000 1.226 32 I HN 0.123 8.311 8.210 -0.037 0.000 0.443 33 K N 0.077 120.485 120.400 0.014 0.000 2.334 33 K HA 0.004 4.328 4.320 0.008 0.000 0.195 33 K C 0.493 177.107 176.600 0.023 0.000 1.045 33 K CA 0.413 56.708 56.287 0.014 0.000 1.004 33 K CB 0.659 33.168 32.500 0.016 0.000 0.837 33 K HN 0.773 9.469 8.250 0.022 -0.433 0.510 34 A N 0.722 123.564 122.820 0.038 0.000 2.511 34 A HA -0.071 4.282 4.320 0.055 0.000 0.242 34 A C -0.879 176.742 177.584 0.062 0.000 1.069 34 A CA 0.493 52.567 52.037 0.063 0.000 0.763 34 A CB 0.739 19.803 19.000 0.108 0.000 1.001 34 A HN -0.276 8.230 8.150 0.039 -0.333 0.498 35 S N 2.251 117.994 115.700 0.072 0.000 2.549 35 S HA -0.060 4.629 4.470 0.047 -0.191 0.283 35 S C 1.541 176.216 174.600 0.124 0.000 1.320 35 S CA -0.618 57.626 58.200 0.073 0.000 1.058 35 S CB 0.936 64.176 63.200 0.067 0.000 0.882 35 S HN -0.150 8.200 8.310 0.067 0.000 0.498 36 A N 7.859 130.735 122.820 0.093 0.000 1.933 36 A HA -0.289 4.117 4.320 0.142 0.000 0.218 36 A C 1.628 179.349 177.584 0.228 0.000 1.175 36 A CA 3.232 55.346 52.037 0.129 0.000 0.628 36 A CB -0.286 18.741 19.000 0.044 0.000 0.814 36 A HN 0.666 8.846 8.150 0.051 0.000 0.444 37 D N -2.446 118.050 120.400 0.160 0.000 2.144 37 D HA -0.277 4.464 4.640 0.168 0.000 0.200 37 D C 1.898 178.365 176.300 0.278 0.000 0.978 37 D CA 3.888 57.998 54.000 0.183 0.000 0.833 37 D CB -0.292 40.573 40.800 0.108 0.000 0.961 37 D HN -0.442 7.977 8.370 0.106 0.014 0.470 38 K N -1.936 118.594 120.400 0.217 0.000 2.228 38 K HA -0.183 4.216 4.320 0.132 0.000 0.202 38 K C 1.024 177.767 176.600 0.238 0.000 1.051 38 K CA 2.311 58.699 56.287 0.168 0.000 0.960 38 K CB -0.163 32.383 32.500 0.077 0.000 0.743 38 K HN -0.363 7.863 8.250 0.175 0.129 0.458 39 F N 0.119 120.163 119.950 0.157 0.000 2.128 39 F HA -0.324 4.268 4.527 0.108 0.000 0.295 39 F C 1.321 177.283 175.800 0.270 0.000 1.100 39 F CA 3.169 61.264 58.000 0.159 0.000 1.260 39 F CB 0.963 40.037 39.000 0.124 0.000 1.009 39 F HN -0.149 8.182 8.300 0.398 0.207 0.476 40 H N 1.933 121.281 119.070 0.463 0.000 2.460 40 H HA -0.407 4.705 4.556 0.707 -0.131 0.297 40 H C 2.589 178.141 175.328 0.373 0.000 1.103 40 H CA 3.688 60.015 56.048 0.465 0.000 1.292 40 H CB -0.091 29.837 29.762 0.276 0.000 1.376 40 H HN 0.554 9.111 8.280 0.658 0.117 0.531 41 H N 0.418 119.618 119.070 0.217 0.000 2.422 41 H HA -0.228 4.413 4.556 0.142 0.000 0.298 41 H C 2.263 177.579 175.328 -0.020 0.000 1.098 41 H CA 3.342 59.454 56.048 0.107 0.000 1.315 41 H CB 0.057 29.880 29.762 0.103 0.000 1.382 41 H HN -0.420 7.989 8.280 0.460 0.148 0.523 42 M N -3.158 116.426 119.600 -0.028 0.000 2.358 42 M HA -0.237 4.210 4.480 -0.054 0.000 0.264 42 M C 0.356 176.440 176.300 -0.360 0.000 1.064 42 M CA 3.153 58.303 55.300 -0.251 0.000 1.093 42 M CB -0.321 31.952 32.600 -0.545 0.000 1.401 42 M HN -0.341 7.766 8.290 -0.058 0.149 0.440 43 F N -2.402 117.417 119.950 -0.218 0.000 2.811 43 F HA -0.057 4.369 4.527 -0.168 0.000 0.301 43 F C 0.038 175.727 175.800 -0.185 0.000 1.151 43 F CA 0.428 58.295 58.000 -0.221 0.000 1.412 43 F CB -0.190 38.620 39.000 -0.317 0.000 1.113 43 F HN -0.575 7.529 8.300 -0.064 0.158 0.579 44 A N -0.478 122.305 122.820 -0.061 0.000 2.269 44 A HA 0.335 4.626 4.320 -0.049 0.000 0.327 44 A C -0.060 177.488 177.584 -0.060 0.000 1.112 44 A CA -1.117 50.867 52.037 -0.088 0.000 0.865 44 A CB 0.894 19.772 19.000 -0.204 0.000 1.227 44 A HN -0.359 7.544 8.150 -0.102 0.185 0.498 45 G N -1.742 107.036 108.800 -0.037 0.000 3.574 45 G HA2 -0.011 3.957 3.960 0.014 0.000 0.262 45 G HA3 -0.011 3.953 3.960 0.007 0.000 0.262 45 G C -0.849 174.065 174.900 0.024 0.000 1.231 45 G CA 0.084 45.186 45.100 0.002 0.000 1.608 45 G HN 0.081 8.343 8.290 -0.047 0.000 0.628 46 K N 0.366 120.788 120.400 0.037 0.000 2.633 46 K HA 0.295 4.685 4.320 0.118 0.000 0.320 46 K C -2.785 173.939 176.600 0.205 0.000 1.312 46 K CA -1.291 55.061 56.287 0.110 0.000 1.081 46 K CB 1.597 34.159 32.500 0.103 0.000 1.406 46 K HN -0.537 7.642 8.250 0.008 0.075 0.519 47 P HA 0.248 4.839 4.420 0.285 0.000 0.274 47 P C -1.799 175.667 177.300 0.277 0.000 1.352 47 P CA -0.639 62.597 63.100 0.227 0.000 0.947 47 P CB 0.655 32.440 31.700 0.142 0.000 1.437 48 H N -1.235 117.923 119.070 0.147 0.000 3.650 48 H HA -0.369 4.260 4.556 0.121 0.000 0.336 48 H C -2.546 172.881 175.328 0.166 0.000 0.954 48 H CA 0.232 56.355 56.048 0.124 0.000 1.020 48 H CB -1.185 28.619 29.762 0.071 0.000 1.472 48 H HN -0.297 8.044 8.280 0.239 0.081 0.357 49 H N 4.761 123.727 119.070 -0.173 0.000 3.218 49 H HA 0.180 4.620 4.556 -0.193 0.000 0.300 49 H C -2.893 172.382 175.328 -0.088 0.000 1.304 49 H CA -0.262 55.693 56.048 -0.155 0.000 1.562 49 H CB 1.665 31.352 29.762 -0.125 0.000 2.216 49 H HN -0.245 8.006 8.280 -0.047 0.000 0.371 50 V N 5.042 124.904 119.914 -0.087 0.000 2.656 50 V HA 0.332 4.665 4.120 0.355 0.000 0.307 50 V C -1.264 174.881 176.094 0.086 0.000 1.051 50 V CA -1.470 60.889 62.300 0.098 0.000 0.893 50 V CB 3.143 34.944 31.823 -0.035 0.000 0.999 50 V HN 0.097 8.081 8.190 -0.342 0.000 0.426 51 S N 8.785 124.626 115.700 0.236 0.000 3.483 51 S HA 0.037 4.570 4.470 0.106 0.000 0.274 51 S C -0.772 173.864 174.600 0.060 0.000 1.289 51 S CA 0.445 58.739 58.200 0.157 0.000 0.938 51 S CB -1.435 61.911 63.200 0.244 0.000 1.453 51 S HN 0.367 8.883 8.310 0.344 0.000 0.494 52 K N 4.822 125.230 120.400 0.013 0.000 2.118 52 K HA 0.057 4.381 4.320 0.007 0.000 0.254 52 K C 0.201 176.801 176.600 -0.001 0.000 0.961 52 K CA 0.017 56.304 56.287 -0.001 0.000 0.876 52 K CB 1.196 33.685 32.500 -0.019 0.000 1.077 52 K HN -0.316 7.899 8.250 -0.013 0.027 0.440 53 A N 1.366 124.187 122.820 0.001 0.000 2.952 53 A HA -0.211 4.109 4.320 0.001 0.000 0.252 53 A C -1.181 176.408 177.584 0.007 0.000 1.323 53 A CA 0.940 52.978 52.037 0.002 0.000 0.957 53 A CB -1.420 17.579 19.000 -0.002 0.000 1.130 53 A HN 0.544 8.694 8.150 0.000 0.000 0.799 54 S N 0.415 116.122 115.700 0.012 0.000 2.601 54 S HA 0.370 4.849 4.470 0.015 0.000 0.312 54 S C -0.871 173.737 174.600 0.012 0.000 1.107 54 S CA -2.891 55.319 58.200 0.017 0.000 1.129 54 S CB 0.568 63.786 63.200 0.030 0.000 0.982 54 S HN -0.171 8.100 8.310 0.011 0.046 0.469 55 P HA 0.175 4.598 4.420 0.004 0.000 0.262 55 P C -1.120 176.184 177.300 0.007 0.000 1.304 55 P CA -0.471 62.633 63.100 0.006 0.000 0.859 55 P CB 0.026 31.729 31.700 0.004 0.000 1.310 56 G N 0.202 109.008 108.800 0.011 0.000 2.761 56 G HA2 -0.216 3.752 3.960 0.012 0.000 0.230 56 G HA3 -0.216 3.750 3.960 0.009 0.000 0.230 56 G C -1.661 173.248 174.900 0.015 0.000 1.659 56 G CA -0.076 45.031 45.100 0.011 0.000 0.998 56 G HN -0.506 7.685 8.290 0.013 0.108 0.506 57 N N 1.080 119.792 118.700 0.020 0.000 2.431 57 N HA -0.062 4.689 4.740 0.018 0.000 0.265 57 N C -0.216 175.310 175.510 0.026 0.000 1.184 57 N CA -0.124 52.940 53.050 0.023 0.000 0.943 57 N CB 0.331 38.835 38.487 0.027 0.000 1.080 57 N HN -0.235 8.159 8.380 0.023 0.000 0.477 58 I N 5.267 125.850 120.570 0.021 0.000 2.301 58 I HA 0.087 4.272 4.170 0.025 0.000 0.292 58 I C -0.381 175.750 176.117 0.023 0.000 1.046 58 I CA 0.496 61.809 61.300 0.022 0.000 1.282 58 I CB -0.117 37.893 38.000 0.016 0.000 1.409 58 I HN 0.402 8.623 8.210 0.018 0.000 0.484 59 Q N 6.294 126.111 119.800 0.029 0.000 1.820 59 Q HA 0.056 4.410 4.340 0.023 0.000 0.179 59 Q C -0.531 175.490 176.000 0.035 0.000 0.798 59 Q CA -0.510 55.310 55.803 0.029 0.000 0.887 59 Q CB 0.919 29.675 28.738 0.030 0.000 1.240 59 Q HN 0.702 8.991 8.270 0.033 0.000 0.394 60 G N -0.338 108.485 108.800 0.037 0.000 2.655 60 G HA2 -0.134 3.850 3.960 0.041 0.000 0.680 60 G HA3 -0.134 3.853 3.960 0.046 0.000 0.680 60 G C -1.717 173.217 174.900 0.056 0.000 1.302 60 G CA -0.717 44.410 45.100 0.045 0.000 0.872 60 G HN -0.426 7.884 8.290 0.034 0.000 0.540 61 C N 3.518 122.857 119.300 0.065 0.000 2.394 61 C HA 0.071 4.582 4.460 0.084 0.000 0.362 61 C C -0.349 174.703 174.990 0.104 0.000 1.268 61 C CA -0.226 58.843 59.018 0.084 0.000 1.828 61 C CB 0.303 28.088 27.740 0.075 0.000 2.442 61 C HN 0.083 8.351 8.230 0.063 0.000 0.549 62 D N 7.056 127.538 120.400 0.137 0.000 2.488 62 D HA -0.125 4.539 4.640 0.040 0.000 0.238 62 D C -0.634 175.700 176.300 0.056 0.000 1.138 62 D CA 0.203 54.258 54.000 0.092 0.000 0.873 62 D CB 1.288 42.174 40.800 0.143 0.000 1.183 62 D HN 0.259 8.724 8.370 0.158 0.000 0.458 63 L N 4.825 125.988 121.223 -0.100 0.000 2.536 63 L HA -0.051 4.311 4.340 0.036 0.000 0.282 63 L C -0.025 176.694 176.870 -0.252 0.000 1.174 63 L CA 0.232 55.013 54.840 -0.099 0.000 0.989 63 L CB -1.134 40.868 42.059 -0.094 0.000 1.311 63 L HN 0.247 8.399 8.230 -0.130 0.000 0.455 64 H N 2.872 121.901 119.070 -0.069 0.000 2.645 64 H HA 0.217 4.696 4.556 -0.129 0.000 0.308 64 H C 0.460 175.775 175.328 -0.021 0.000 1.495 64 H CA -1.366 54.646 56.048 -0.061 0.000 1.518 64 H CB 2.057 31.813 29.762 -0.010 0.000 1.752 64 H HN -0.472 7.916 8.280 0.180 0.000 0.797 65 E N -0.584 119.716 120.200 0.167 0.000 2.760 65 E HA -0.247 4.136 4.350 0.054 0.000 0.268 65 E C 0.361 177.013 176.600 0.086 0.000 0.935 65 E CA 1.390 57.845 56.400 0.091 0.000 0.960 65 E CB -0.102 29.649 29.700 0.084 0.000 0.931 65 E HN 0.262 8.776 8.360 0.257 0.000 0.483 66 G N 1.245 110.081 108.800 0.061 0.000 2.299 66 G HA2 -0.160 3.877 3.960 0.128 0.000 0.256 66 G HA3 -0.160 3.838 3.960 0.064 0.000 0.256 66 G C -0.424 174.538 174.900 0.104 0.000 1.259 66 G CA 0.174 45.328 45.100 0.090 0.000 0.943 66 G HN 0.340 8.647 8.290 0.030 0.000 0.479 67 D N 1.316 121.802 120.400 0.145 0.000 2.582 67 D HA -0.034 4.653 4.640 0.077 0.000 0.246 67 D C -0.512 175.861 176.300 0.123 0.000 1.334 67 D CA -1.028 53.032 54.000 0.099 0.000 0.805 67 D CB 0.168 40.998 40.800 0.050 0.000 1.087 67 D HN -0.006 8.486 8.370 0.202 0.000 0.499 68 W N 0.459 121.755 121.300 -0.006 0.000 3.256 68 W HA -0.062 4.594 4.660 -0.006 0.000 0.269 68 W C 0.380 176.894 176.519 -0.009 0.000 1.310 68 W CA -0.074 57.266 57.345 -0.009 0.000 1.673 68 W CB 0.074 29.523 29.460 -0.018 0.000 1.115 68 W HN -0.286 8.024 8.180 0.327 0.066 0.686 69 G N -1.204 107.716 108.800 0.199 0.000 2.159 69 G HA2 -0.372 3.635 3.960 0.078 0.000 0.227 69 G HA3 -0.372 3.657 3.960 0.115 0.000 0.227 69 G C -0.723 174.245 174.900 0.113 0.000 0.986 69 G CA 0.024 45.198 45.100 0.124 0.000 0.651 69 G HN -0.274 8.047 8.290 0.177 0.075 0.523 70 T N -1.300 113.330 114.554 0.127 0.000 13.450 70 T HA -0.513 3.883 4.350 0.077 0.000 0.419 70 T C -0.594 174.135 174.700 0.048 0.000 1.441 70 T CA 2.487 64.634 62.100 0.078 0.000 2.355 70 T CB -0.644 68.257 68.868 0.055 0.000 2.797 70 T HN -0.442 7.849 8.240 0.172 0.053 0.561 71 V N 3.523 123.460 119.914 0.039 0.000 2.521 71 V HA -0.477 3.638 4.120 -0.009 0.000 0.286 71 V C 0.299 176.427 176.094 0.057 0.000 1.034 71 V CA 2.119 64.431 62.300 0.020 0.000 1.045 71 V CB -0.191 31.637 31.823 0.008 0.000 0.974 71 V HN -0.327 7.859 8.190 0.041 0.029 0.480 72 G N 5.968 114.786 108.800 0.030 0.000 2.176 72 G HA2 -0.377 3.605 3.960 0.037 0.000 0.253 72 G HA3 -0.377 3.652 3.960 0.115 0.000 0.253 72 G C -0.546 174.382 174.900 0.046 0.000 0.979 72 G CA 0.012 45.151 45.100 0.065 0.000 0.641 72 G HN 0.420 8.603 8.290 -0.008 0.103 0.530 73 S N 0.792 116.452 115.700 -0.066 0.000 2.533 73 S HA -0.073 3.919 4.470 -0.797 0.000 0.282 73 S C -1.163 173.019 174.600 -0.698 0.000 1.304 73 S CA 1.298 59.216 58.200 -0.470 0.000 1.063 73 S CB 0.497 63.538 63.200 -0.265 0.000 0.881 73 S HN -0.522 7.699 8.310 -0.026 0.073 0.493 74 I N 7.451 127.228 120.570 -1.322 0.000 2.382 74 I HA 0.315 4.207 4.170 -0.690 -0.136 0.286 74 I C -1.417 173.878 176.117 -1.369 0.000 1.002 74 I CA -1.257 59.419 61.300 -1.040 0.000 1.135 74 I CB 2.443 40.052 38.000 -0.652 0.000 1.288 74 I HN 0.262 6.951 8.210 -2.535 0.000 0.448 75 V N 7.733 127.045 119.914 -1.004 0.000 3.102 75 V HA 0.357 3.998 4.120 -0.799 0.000 0.312 75 V C -2.367 173.263 176.094 -0.774 0.000 1.135 75 V CA -2.693 59.145 62.300 -0.770 0.000 1.022 75 V CB 4.189 35.791 31.823 -0.368 0.000 1.056 75 V HN 0.146 7.870 8.190 -0.777 0.000 0.436 76 F N 2.894 122.842 119.950 -0.003 0.000 2.529 76 F HA 0.542 5.277 4.527 0.105 -0.145 0.320 76 F C -0.650 175.242 175.800 0.154 0.000 1.118 76 F CA -1.497 56.549 58.000 0.076 0.000 0.915 76 F CB 2.294 41.318 39.000 0.040 0.000 1.161 76 F HN -0.216 8.042 8.300 -0.070 0.000 0.445 77 W N 6.173 127.595 121.300 0.204 0.000 2.376 77 W HA 0.167 4.884 4.660 0.095 0.000 0.312 77 W C -2.759 173.900 176.519 0.233 0.000 1.060 77 W CA -0.978 56.459 57.345 0.153 0.000 1.221 77 W CB 2.290 31.806 29.460 0.092 0.000 1.281 77 W HN -0.110 8.408 8.180 0.563 0.000 0.456 78 N N 8.710 127.403 118.700 -0.012 0.000 2.314 78 N HA 0.755 5.722 4.740 0.047 -0.199 0.294 78 N C -1.648 173.860 175.510 -0.004 0.000 1.029 78 N CA -0.750 52.303 53.050 0.006 0.000 0.845 78 N CB 2.775 41.237 38.487 -0.043 0.000 1.321 78 N HN 0.115 8.309 8.380 -0.309 0.000 0.481 79 Y N 0.822 121.090 120.300 -0.054 0.000 2.638 79 Y HA 0.345 4.849 4.550 -0.077 0.000 0.335 79 Y C -2.609 173.324 175.900 0.055 0.000 1.155 79 Y CA -1.665 56.423 58.100 -0.020 0.000 1.046 79 Y CB 1.927 40.419 38.460 0.055 0.000 1.303 79 Y HN 0.826 8.924 8.280 -0.303 0.000 0.460 80 V N 1.031 121.046 119.914 0.167 0.000 2.398 80 V HA 0.589 4.908 4.120 -0.001 -0.200 0.286 80 V C -1.186 175.064 176.094 0.261 0.000 1.026 80 V CA -0.589 61.774 62.300 0.104 0.000 0.868 80 V CB 1.211 33.073 31.823 0.064 0.000 0.982 80 V HN 0.129 8.457 8.190 0.229 0.000 0.443 81 H N 8.579 127.706 119.070 0.095 0.000 3.013 81 H HA 0.261 4.924 4.556 0.177 0.000 0.326 81 H C -0.708 174.666 175.328 0.076 0.000 0.973 81 H CA -0.344 55.798 56.048 0.157 0.000 1.369 81 H CB 2.906 32.843 29.762 0.291 0.000 1.598 81 H HN 1.049 9.313 8.280 0.147 0.105 0.518 82 D N 8.389 128.722 120.400 -0.111 0.000 2.945 82 D HA -0.355 4.227 4.640 -0.096 0.000 0.225 82 D C -0.346 175.948 176.300 -0.009 0.000 1.158 82 D CA 0.805 54.762 54.000 -0.071 0.000 0.805 82 D CB -0.603 40.170 40.800 -0.045 0.000 1.098 82 D HN 0.744 9.003 8.370 -0.184 0.000 0.426 83 G N -6.034 102.769 108.800 0.004 0.000 2.217 83 G HA2 -0.480 3.483 3.960 0.006 0.000 0.246 83 G HA3 -0.480 3.480 3.960 0.001 0.000 0.246 83 G C -0.241 174.665 174.900 0.009 0.000 0.990 83 G CA 0.056 45.159 45.100 0.006 0.000 0.627 83 G HN 0.261 8.525 8.290 0.009 0.031 0.522 84 E N 2.033 122.245 120.200 0.020 0.000 2.242 84 E HA 0.209 4.555 4.350 -0.008 0.000 0.275 84 E C -1.565 175.019 176.600 -0.027 0.000 1.002 84 E CA -1.495 54.906 56.400 0.003 0.000 0.841 84 E CB 1.372 31.081 29.700 0.014 0.000 1.109 84 E HN -0.557 7.642 8.360 0.040 0.186 0.394 85 A N 4.307 127.092 122.820 -0.059 0.000 2.302 85 A HA 0.217 4.595 4.320 -0.119 -0.129 0.295 85 A C -0.677 176.796 177.584 -0.185 0.000 1.235 85 A CA -0.336 51.635 52.037 -0.111 0.000 0.876 85 A CB 0.432 19.384 19.000 -0.080 0.000 1.133 85 A HN 0.330 8.453 8.150 -0.045 0.000 0.533 86 K N 5.719 125.889 120.400 -0.382 0.000 2.221 86 K HA 0.465 4.633 4.320 -0.254 0.000 0.258 86 K C -1.948 174.359 176.600 -0.488 0.000 0.944 86 K CA -2.334 53.650 56.287 -0.505 0.000 0.823 86 K CB 2.342 34.323 32.500 -0.864 0.000 1.113 86 K HN 0.965 8.824 8.250 -0.469 0.109 0.431 87 V N 1.899 121.717 119.914 -0.160 0.000 2.709 87 V HA 0.742 5.145 4.120 0.089 -0.230 0.308 87 V C -0.816 175.395 176.094 0.195 0.000 1.062 87 V CA -1.543 60.777 62.300 0.034 0.000 0.901 87 V CB 3.677 35.489 31.823 -0.019 0.000 1.003 87 V HN 0.420 8.546 8.190 -0.106 0.000 0.425 88 A N 7.604 130.643 122.820 0.365 0.000 2.288 88 A HA 0.384 4.911 4.320 0.344 0.000 0.320 88 A C -1.605 176.228 177.584 0.416 0.000 1.217 88 A CA -1.084 51.192 52.037 0.398 0.000 0.840 88 A CB 1.445 20.720 19.000 0.458 0.000 1.179 88 A HN 0.988 9.401 8.150 0.439 0.000 0.504 89 K N 5.422 126.029 120.400 0.344 0.000 2.263 89 K HA 0.294 5.138 4.320 0.872 0.000 0.272 89 K C -0.893 175.865 176.600 0.263 0.000 1.033 89 K CA -0.546 56.021 56.287 0.467 0.000 0.884 89 K CB 0.859 33.559 32.500 0.334 0.000 1.107 89 K HN 0.483 8.878 8.250 0.240 0.000 0.460 90 E N 2.297 122.590 120.200 0.156 0.000 2.413 90 E HA 0.898 5.500 4.350 0.106 -0.188 0.277 90 E C -2.159 174.414 176.600 -0.044 0.000 0.958 90 E CA -2.133 54.314 56.400 0.078 0.000 0.779 90 E CB 4.738 34.511 29.700 0.121 0.000 1.278 90 E HN -0.124 8.275 8.360 0.066 0.000 0.456 91 R N 0.730 121.234 120.500 0.007 0.000 2.574 91 R HA 0.605 5.006 4.340 -0.169 -0.162 0.288 91 R C -1.568 174.712 176.300 -0.032 0.000 1.004 91 R CA -1.371 54.692 56.100 -0.062 0.000 0.895 91 R CB 4.063 34.344 30.300 -0.030 0.000 1.191 91 R HN 0.170 8.485 8.270 0.076 0.000 0.444 92 I N 7.204 127.720 120.570 -0.091 0.000 2.517 92 I HA 0.046 4.301 4.170 -0.145 -0.172 0.285 92 I C -0.249 175.823 176.117 -0.076 0.000 1.106 92 I CA 1.603 62.838 61.300 -0.109 0.000 1.402 92 I CB -0.114 37.815 38.000 -0.118 0.000 1.399 92 I HN 1.036 9.045 8.210 -0.150 0.111 0.535 93 E N 10.682 130.830 120.200 -0.086 0.000 2.162 93 E HA 0.032 4.363 4.350 -0.031 0.000 0.193 93 E C -1.167 175.396 176.600 -0.061 0.000 0.953 93 E CA 0.285 56.652 56.400 -0.054 0.000 0.849 93 E CB 2.190 31.864 29.700 -0.043 0.000 0.810 93 E HN 0.652 8.935 8.360 -0.128 0.000 0.470 94 A N -2.072 120.690 122.820 -0.097 0.000 2.589 94 A HA 0.224 4.501 4.320 -0.072 0.000 0.296 94 A C -2.688 174.818 177.584 -0.130 0.000 1.062 94 A CA 0.009 51.989 52.037 -0.094 0.000 0.686 94 A CB 2.976 21.927 19.000 -0.082 0.000 1.282 94 A HN -0.702 7.367 8.150 -0.135 0.000 0.404 95 V N 0.836 120.676 119.914 -0.123 0.000 2.668 95 V HA 0.528 4.751 4.120 -0.196 -0.221 0.304 95 V C -0.739 175.247 176.094 -0.180 0.000 1.071 95 V CA -1.014 61.183 62.300 -0.171 0.000 0.894 95 V CB 3.811 35.541 31.823 -0.157 0.000 1.008 95 V HN 0.259 8.390 8.190 -0.099 0.000 0.425 96 E N 8.395 128.471 120.200 -0.208 0.000 2.081 96 E HA 0.478 4.747 4.350 -0.134 0.000 0.276 96 E C -0.770 175.701 176.600 -0.215 0.000 0.950 96 E CA -3.572 52.726 56.400 -0.170 0.000 0.776 96 E CB 0.400 30.021 29.700 -0.131 0.000 1.094 96 E HN 0.127 8.234 8.360 -0.227 0.118 0.402 97 P HA -0.074 4.173 4.420 -0.289 0.000 0.220 97 P C 0.781 178.103 177.300 0.037 0.000 1.152 97 P CA 2.739 65.760 63.100 -0.132 0.000 0.812 97 P CB 0.480 32.125 31.700 -0.091 0.000 0.792 98 D N -1.663 118.723 120.400 -0.023 0.000 2.183 98 D HA -0.126 4.503 4.640 -0.018 0.000 0.205 98 D C 0.949 177.218 176.300 -0.053 0.000 0.962 98 D CA 2.039 56.021 54.000 -0.029 0.000 0.849 98 D CB -0.413 40.365 40.800 -0.038 0.000 0.978 98 D HN 0.251 8.570 8.370 -0.054 0.020 0.488 99 K N -4.364 116.000 120.400 -0.060 0.000 2.393 99 K HA -0.099 4.186 4.320 -0.058 0.000 0.193 99 K C -0.839 175.731 176.600 -0.049 0.000 1.026 99 K CA -0.152 56.098 56.287 -0.062 0.000 1.064 99 K CB 0.188 32.644 32.500 -0.074 0.000 0.833 99 K HN -0.507 7.702 8.250 -0.069 0.000 0.521 100 N N -0.947 117.731 118.700 -0.037 0.000 2.608 100 N HA -0.435 4.341 4.740 -0.083 -0.085 0.273 100 N C -2.074 173.401 175.510 -0.058 0.000 1.133 100 N CA 0.614 53.665 53.050 0.001 0.000 0.726 100 N CB -1.202 37.380 38.487 0.159 0.000 0.890 100 N HN -0.480 7.694 8.380 -0.040 0.182 0.548 101 L N 0.795 121.924 121.223 -0.156 0.000 2.408 101 L HA 0.691 5.112 4.340 -0.093 -0.138 0.268 101 L C -2.290 174.476 176.870 -0.172 0.000 0.986 101 L CA -0.995 53.764 54.840 -0.134 0.000 0.820 101 L CB 4.505 46.482 42.059 -0.136 0.000 1.303 101 L HN -0.132 7.848 8.230 -0.244 0.103 0.411 102 I N 6.325 126.803 120.570 -0.153 0.000 2.512 102 I HA 0.616 4.809 4.170 -0.236 -0.165 0.287 102 I C -2.382 173.468 176.117 -0.444 0.000 1.069 102 I CA -1.325 59.815 61.300 -0.266 0.000 1.056 102 I CB 3.882 41.781 38.000 -0.168 0.000 1.229 102 I HN 1.036 9.166 8.210 -0.134 0.000 0.429 103 T N 11.537 125.858 114.554 -0.387 0.000 2.744 103 T HA 0.298 4.522 4.350 -0.210 0.000 0.291 103 T C -1.076 173.407 174.700 -0.362 0.000 0.957 103 T CA -0.180 61.746 62.100 -0.289 0.000 1.002 103 T CB 0.489 69.272 68.868 -0.143 0.000 0.919 103 T HN 0.933 8.989 8.240 -0.307 0.000 0.468 104 F N 7.057 126.968 119.950 -0.065 0.000 2.421 104 F HA 0.434 5.048 4.527 -0.066 -0.127 0.337 104 F C -1.247 174.480 175.800 -0.122 0.000 1.105 104 F CA -1.025 56.929 58.000 -0.078 0.000 1.049 104 F CB 2.158 41.126 39.000 -0.054 0.000 1.139 104 F HN 1.181 9.387 8.300 0.020 0.107 0.479 105 R N 3.315 123.868 120.500 0.088 0.000 2.460 105 R HA 0.468 4.778 4.340 -0.050 0.000 0.303 105 R C -1.652 174.661 176.300 0.021 0.000 0.968 105 R CA -1.918 54.188 56.100 0.009 0.000 0.889 105 R CB 3.715 34.026 30.300 0.019 0.000 1.123 105 R HN 0.822 9.160 8.270 0.114 0.000 0.455 106 V N 6.082 125.988 119.914 -0.013 0.000 2.614 106 V HA -0.117 4.036 4.120 0.055 0.000 0.291 106 V C -0.855 175.294 176.094 0.092 0.000 1.049 106 V CA 0.499 62.834 62.300 0.058 0.000 1.038 106 V CB 1.064 32.983 31.823 0.160 0.000 0.980 106 V HN -0.209 7.941 8.190 -0.067 0.000 0.481 107 I N 1.332 121.965 120.570 0.105 0.000 4.244 107 I HA 0.285 4.515 4.170 0.100 0.000 0.318 107 I C -0.301 175.882 176.117 0.110 0.000 1.282 107 I CA -0.933 60.434 61.300 0.112 0.000 1.276 107 I CB 1.406 39.484 38.000 0.129 0.000 1.183 107 I HN -0.288 7.989 8.210 0.112 0.000 0.431 108 E N 3.117 123.382 120.200 0.109 0.000 2.529 108 E HA -0.128 4.265 4.350 0.072 0.000 0.259 108 E C 1.345 177.984 176.600 0.066 0.000 0.966 108 E CA 0.198 56.644 56.400 0.077 0.000 0.937 108 E CB 0.563 30.297 29.700 0.056 0.000 0.923 108 E HN -0.516 7.917 8.360 0.121 0.000 0.468 109 G N 6.088 114.916 108.800 0.048 0.000 2.511 109 G HA2 -0.232 3.760 3.960 0.053 0.000 0.217 109 G HA3 -0.232 3.747 3.960 0.033 0.000 0.217 109 G C 0.275 175.191 174.900 0.026 0.000 1.133 109 G CA 1.017 46.141 45.100 0.041 0.000 0.792 109 G HN 0.343 8.656 8.290 0.040 0.000 0.539 110 D N 1.398 121.807 120.400 0.015 0.000 2.104 110 D HA -0.247 4.387 4.640 -0.010 0.000 0.194 110 D C 2.614 178.914 176.300 -0.001 0.000 0.994 110 D CA 3.017 57.015 54.000 -0.003 0.000 0.830 110 D CB 0.137 40.930 40.800 -0.012 0.000 0.959 110 D HN -0.632 7.992 8.370 0.016 -0.245 0.452 111 L N -2.559 118.680 121.223 0.026 0.000 2.291 111 L HA -0.184 4.180 4.340 0.040 0.000 0.214 111 L C 1.525 178.463 176.870 0.113 0.000 1.120 111 L CA 1.933 56.816 54.840 0.071 0.000 0.799 111 L CB -0.011 42.101 42.059 0.088 0.000 0.925 111 L HN -0.631 7.616 8.230 0.029 0.000 0.446 112 M N -3.658 115.995 119.600 0.088 0.000 2.557 112 M HA -0.004 4.843 4.480 0.145 -0.280 0.259 112 M C 1.445 177.757 176.300 0.019 0.000 1.086 112 M CA 0.784 56.136 55.300 0.088 0.000 1.096 112 M CB -1.038 31.609 32.600 0.079 0.000 1.424 112 M HN -0.650 7.540 8.290 0.072 0.144 0.488 113 K N -2.900 117.484 120.400 -0.026 0.000 2.459 113 K HA -0.070 4.226 4.320 -0.039 0.000 0.193 113 K C 0.723 177.240 176.600 -0.139 0.000 1.030 113 K CA 0.790 57.041 56.287 -0.060 0.000 1.026 113 K CB -0.709 31.761 32.500 -0.050 0.000 0.809 113 K HN -0.553 7.501 8.250 -0.016 0.187 0.504 114 E N -2.761 117.281 120.200 -0.264 0.000 2.414 114 E HA 0.091 4.222 4.350 -0.366 0.000 0.208 114 E C -1.343 174.788 176.600 -0.783 0.000 0.820 114 E CA 0.659 56.714 56.400 -0.575 0.000 1.143 114 E CB 3.478 32.696 29.700 -0.804 0.000 1.150 114 E HN -0.544 7.522 8.360 -0.198 0.175 0.540 115 Y N -2.335 117.968 120.300 0.006 0.000 2.361 115 Y HA 0.513 5.246 4.550 0.080 -0.135 0.337 115 Y C -0.515 175.432 175.900 0.080 0.000 0.965 115 Y CA -1.956 56.178 58.100 0.057 0.000 1.091 115 Y CB 1.898 40.383 38.460 0.042 0.000 1.182 115 Y HN -0.153 8.010 8.280 -0.194 0.000 0.450 116 K N 2.232 122.751 120.400 0.197 0.000 2.487 116 K HA -0.003 4.385 4.320 0.114 0.000 0.192 116 K C -0.159 176.542 176.600 0.168 0.000 1.027 116 K CA 0.748 57.120 56.287 0.140 0.000 1.054 116 K CB 0.357 32.913 32.500 0.093 0.000 0.824 116 K HN 0.411 8.782 8.250 0.201 0.000 0.510 117 S N -3.519 112.325 115.700 0.240 0.000 2.570 117 S HA 0.101 4.700 4.470 0.215 0.000 0.286 117 S C -2.146 172.666 174.600 0.354 0.000 1.143 117 S CA -0.049 58.293 58.200 0.236 0.000 0.921 117 S CB 2.478 65.775 63.200 0.162 0.000 1.108 117 S HN -0.945 7.484 8.310 0.306 0.065 0.456 118 F N 5.703 125.728 119.950 0.126 0.000 2.562 118 F HA 0.770 5.540 4.527 0.135 -0.162 0.319 118 F C -3.143 172.712 175.800 0.092 0.000 1.154 118 F CA -1.211 56.843 58.000 0.091 0.000 0.931 118 F CB 3.814 42.798 39.000 -0.026 0.000 1.198 118 F HN 0.642 9.114 8.300 0.287 0.000 0.444 119 L N 8.813 129.953 121.223 -0.138 0.000 2.381 119 L HA 0.728 5.031 4.340 -0.277 -0.130 0.274 119 L C -2.741 173.967 176.870 -0.270 0.000 0.988 119 L CA -1.399 53.308 54.840 -0.221 0.000 0.824 119 L CB 4.473 46.530 42.059 -0.003 0.000 1.263 119 L HN 0.999 9.337 8.230 0.180 0.000 0.410 120 L N 1.443 122.508 121.223 -0.264 0.000 2.409 120 L HA 1.030 5.620 4.340 0.099 -0.191 0.272 120 L C -1.432 175.533 176.870 0.159 0.000 0.980 120 L CA -1.909 52.931 54.840 0.001 0.000 0.826 120 L CB 3.157 45.247 42.059 0.051 0.000 1.268 120 L HN 0.942 9.031 8.230 -0.235 0.000 0.407 121 T N 5.677 120.343 114.554 0.187 0.000 2.807 121 T HA 0.673 5.164 4.350 -0.001 -0.141 0.279 121 T C -0.960 173.754 174.700 0.022 0.000 0.993 121 T CA -0.457 61.693 62.100 0.083 0.000 0.970 121 T CB 1.973 70.887 68.868 0.078 0.000 0.950 121 T HN 1.083 9.362 8.240 0.260 0.117 0.441 122 I N 0.111 120.608 120.570 -0.122 0.000 2.569 122 I HA 1.133 5.432 4.170 -0.271 -0.291 0.296 122 I C -2.307 173.693 176.117 -0.196 0.000 1.028 122 I CA -2.971 58.154 61.300 -0.291 0.000 1.082 122 I CB 4.156 41.779 38.000 -0.629 0.000 1.264 122 I HN 0.993 9.118 8.210 -0.142 0.000 0.429 123 Q N 4.876 124.577 119.800 -0.164 0.000 2.274 123 Q HA 0.598 5.020 4.340 -0.098 -0.141 0.268 123 Q C -1.711 174.214 176.000 -0.125 0.000 1.015 123 Q CA -1.384 54.368 55.803 -0.085 0.000 0.775 123 Q CB 4.155 32.896 28.738 0.006 0.000 1.256 123 Q HN 0.325 8.497 8.270 -0.163 0.000 0.442 124 V N 9.891 129.675 119.914 -0.218 0.000 2.328 124 V HA 0.615 4.761 4.120 -0.317 -0.216 0.278 124 V C -0.976 175.051 176.094 -0.111 0.000 1.021 124 V CA -0.958 61.164 62.300 -0.296 0.000 0.838 124 V CB 0.570 32.006 31.823 -0.645 0.000 0.999 124 V HN -0.108 7.984 8.190 -0.164 0.000 0.447 125 T N 8.653 123.160 114.554 -0.079 0.000 2.903 125 T HA 0.480 4.821 4.350 -0.016 0.000 0.299 125 T C -2.661 172.020 174.700 -0.031 0.000 1.093 125 T CA -3.221 58.868 62.100 -0.019 0.000 1.002 125 T CB 3.131 72.022 68.868 0.039 0.000 1.127 125 T HN 0.191 8.349 8.240 -0.137 0.000 0.488 126 P HA 0.159 4.778 4.420 -0.020 -0.211 0.265 126 P C -1.412 175.887 177.300 -0.002 0.000 1.193 126 P CA 0.440 63.532 63.100 -0.013 0.000 0.765 126 P CB 0.387 32.084 31.700 -0.006 0.000 0.823 127 K N 4.622 125.017 120.400 -0.008 0.000 2.757 127 K HA 0.296 4.630 4.320 0.024 0.000 0.201 127 K C -0.789 175.815 176.600 0.006 0.000 1.495 127 K CA 0.330 56.621 56.287 0.008 0.000 1.090 127 K CB 0.340 32.842 32.500 0.004 0.000 1.796 127 K HN 0.257 8.496 8.250 -0.018 0.000 0.523 128 P HA -0.057 4.365 4.420 0.004 0.000 0.219 128 P C -0.432 176.869 177.300 0.001 0.000 1.150 128 P CA 0.230 63.331 63.100 0.000 0.000 0.814 128 P CB 0.441 32.139 31.700 -0.003 0.000 0.787 129 G N -1.485 107.315 108.800 -0.001 0.000 2.351 129 G HA2 -0.104 3.856 3.960 0.000 0.000 0.472 129 G HA3 -0.104 3.857 3.960 0.001 0.000 0.472 129 G C -0.877 174.022 174.900 -0.000 0.000 1.570 129 G CA -0.628 44.472 45.100 0.000 0.000 0.921 129 G HN -0.789 7.481 8.290 -0.004 0.017 0.674 130 G N 0.868 109.668 108.800 0.000 0.000 2.596 130 G HA2 -0.350 3.611 3.960 0.002 0.000 0.304 130 G HA3 -0.350 3.611 3.960 0.003 0.000 0.304 130 G C -1.652 173.250 174.900 0.004 0.000 1.189 130 G CA 0.668 45.769 45.100 0.002 0.000 0.986 130 G HN 0.153 8.443 8.290 -0.000 0.000 0.548 131 P HA -0.049 4.381 4.420 0.016 0.000 0.229 131 P C 0.232 177.535 177.300 0.005 0.000 1.160 131 P CA 0.082 63.188 63.100 0.011 0.000 0.777 131 P CB 0.710 32.417 31.700 0.012 0.000 0.814 132 G N 1.105 109.905 108.800 -0.001 0.000 2.327 132 G HA2 -0.111 3.845 3.960 -0.007 0.000 0.278 132 G HA3 -0.111 3.844 3.960 -0.007 0.000 0.278 132 G C -2.099 172.789 174.900 -0.019 0.000 1.145 132 G CA 0.595 45.690 45.100 -0.008 0.000 1.097 132 G HN -0.295 7.946 8.290 0.000 0.050 0.430 133 S N 5.315 120.997 115.700 -0.030 0.000 2.532 133 S HA 0.575 5.136 4.470 -0.057 -0.125 0.301 133 S C -1.264 173.277 174.600 -0.099 0.000 1.083 133 S CA -0.791 57.374 58.200 -0.059 0.000 1.025 133 S CB 3.180 66.350 63.200 -0.050 0.000 1.056 133 S HN -0.359 7.937 8.310 -0.023 0.000 0.494 134 I N 2.291 122.762 120.570 -0.165 0.000 2.474 134 I HA 0.366 4.530 4.170 -0.159 -0.089 0.294 134 I C -2.036 173.855 176.117 -0.377 0.000 1.005 134 I CA -2.312 58.842 61.300 -0.244 0.000 1.113 134 I CB 2.745 40.567 38.000 -0.296 0.000 1.289 134 I HN 0.718 8.830 8.210 -0.164 0.000 0.436 135 V N 7.222 126.964 119.914 -0.287 0.000 2.350 135 V HA 0.282 4.348 4.120 -0.397 -0.184 0.276 135 V C -1.866 174.100 176.094 -0.213 0.000 1.028 135 V CA -2.756 59.355 62.300 -0.314 0.000 0.860 135 V CB 1.961 33.614 31.823 -0.284 0.000 0.990 135 V HN 0.935 9.025 8.190 -0.166 0.000 0.453 136 H N 10.355 129.364 119.070 -0.103 0.000 2.723 136 H HA 0.279 5.062 4.556 0.125 -0.151 0.294 136 H C -0.761 174.561 175.328 -0.010 0.000 1.079 136 H CA -0.620 55.438 56.048 0.015 0.000 1.411 136 H CB -0.023 29.736 29.762 -0.005 0.000 1.439 136 H HN 0.866 8.906 8.280 -0.216 0.110 0.474 137 W N 4.198 125.595 121.300 0.161 0.000 2.335 137 W HA 0.220 5.118 4.660 0.165 -0.139 0.307 137 W C -0.685 175.959 176.519 0.209 0.000 1.117 137 W CA -1.260 56.181 57.345 0.159 0.000 1.228 137 W CB 0.776 30.302 29.460 0.110 0.000 1.240 137 W HN 1.020 9.541 8.180 0.569 0.000 0.468 138 H N 5.110 124.348 119.070 0.279 0.000 2.638 138 H HA 0.310 4.989 4.556 0.205 0.000 0.317 138 H C -2.077 173.393 175.328 0.236 0.000 1.006 138 H CA -0.974 55.197 56.048 0.204 0.000 1.222 138 H CB 1.799 31.621 29.762 0.100 0.000 1.419 138 H HN 1.227 9.632 8.280 0.382 0.105 0.489 139 L N 7.723 128.982 121.223 0.060 0.000 2.346 139 L HA 0.713 5.356 4.340 0.242 -0.158 0.276 139 L C -1.095 175.834 176.870 0.098 0.000 1.006 139 L CA -0.533 54.439 54.840 0.220 0.000 0.817 139 L CB 2.600 44.934 42.059 0.459 0.000 1.272 139 L HN 0.634 8.881 8.230 0.029 0.000 0.421 140 E N 1.726 122.046 120.200 0.200 0.000 2.263 140 E HA 0.677 5.125 4.350 -0.070 -0.140 0.268 140 E C -1.685 175.107 176.600 0.320 0.000 0.884 140 E CA -1.020 55.436 56.400 0.092 0.000 0.766 140 E CB 3.634 33.330 29.700 -0.007 0.000 1.196 140 E HN 0.963 9.483 8.360 0.267 0.000 0.416 141 Y N 0.025 120.390 120.300 0.108 0.000 2.479 141 Y HA 0.845 5.684 4.550 0.199 -0.169 0.338 141 Y C -2.527 173.442 175.900 0.116 0.000 1.055 141 Y CA -2.652 55.525 58.100 0.129 0.000 1.023 141 Y CB 3.145 41.562 38.460 -0.073 0.000 1.287 141 Y HN 1.269 9.191 8.280 -0.410 0.112 0.447 142 E N 3.324 123.676 120.200 0.253 0.000 2.089 142 E HA 0.278 4.788 4.350 0.069 -0.119 0.284 142 E C -0.496 176.250 176.600 0.243 0.000 1.023 142 E CA -1.782 54.717 56.400 0.164 0.000 0.819 142 E CB 1.503 31.283 29.700 0.133 0.000 1.076 142 E HN 0.713 9.267 8.360 0.324 0.000 0.396 143 K N 6.774 127.285 120.400 0.185 0.000 2.412 143 K HA -0.134 4.335 4.320 0.247 0.000 0.281 143 K C 0.691 177.337 176.600 0.076 0.000 1.027 143 K CA 0.482 56.866 56.287 0.162 0.000 0.989 143 K CB -0.180 32.376 32.500 0.093 0.000 0.935 143 K HN 0.447 8.660 8.250 0.103 0.099 0.475 144 I N 4.255 124.843 120.570 0.028 0.000 2.353 144 I HA -0.291 3.893 4.170 0.023 0.000 0.248 144 I C 0.129 176.242 176.117 -0.008 0.000 1.119 144 I CA 2.168 63.469 61.300 0.003 0.000 1.417 144 I CB 0.499 38.481 38.000 -0.031 0.000 1.078 144 I HN -0.237 7.971 8.210 -0.003 0.000 0.421 145 S N -5.341 110.345 115.700 -0.024 0.000 2.615 145 S HA 0.006 4.468 4.470 -0.013 0.000 0.268 145 S C -0.907 173.667 174.600 -0.044 0.000 1.146 145 S CA -0.957 57.227 58.200 -0.026 0.000 0.818 145 S CB 1.938 65.120 63.200 -0.030 0.000 1.111 145 S HN -0.561 7.725 8.310 -0.040 0.000 0.465 146 E N 2.842 123.015 120.200 -0.044 0.000 2.015 146 E HA -0.278 4.048 4.350 -0.041 0.000 0.191 146 E C 1.800 178.321 176.600 -0.132 0.000 0.991 146 E CA 3.277 59.640 56.400 -0.062 0.000 0.802 146 E CB -0.054 29.619 29.700 -0.045 0.000 0.759 146 E HN 0.603 8.942 8.360 -0.035 0.000 0.447 147 E N 0.235 120.364 120.200 -0.119 0.000 2.265 147 E HA -0.244 3.984 4.350 -0.204 0.000 0.196 147 E C 1.528 178.003 176.600 -0.208 0.000 0.996 147 E CA 2.601 58.909 56.400 -0.154 0.000 0.832 147 E CB -0.398 29.266 29.700 -0.060 0.000 0.756 147 E HN 0.232 8.546 8.360 -0.077 0.000 0.491 148 V N -3.582 116.239 119.914 -0.155 0.000 2.591 148 V HA -0.235 3.864 4.120 -0.035 0.000 0.249 148 V C -0.200 175.760 176.094 -0.223 0.000 1.053 148 V CA 1.787 64.012 62.300 -0.124 0.000 1.068 148 V CB 0.038 31.799 31.823 -0.103 0.000 0.689 148 V HN -0.328 7.618 8.190 -0.127 0.168 0.462 149 A N -1.537 121.110 122.820 -0.289 0.000 2.310 149 A HA -0.001 4.016 4.320 -0.506 0.000 0.299 149 A C -1.805 175.585 177.584 -0.323 0.000 1.147 149 A CA -0.376 51.509 52.037 -0.253 0.000 0.818 149 A CB 1.387 20.426 19.000 0.064 0.000 1.096 149 A HN -0.698 7.197 8.150 -0.232 0.116 0.495 150 H N 2.407 121.506 119.070 0.050 0.000 2.761 150 H HA 0.441 5.024 4.556 0.044 0.000 0.263 150 H C -1.153 174.205 175.328 0.050 0.000 1.292 150 H CA -2.030 54.046 56.048 0.046 0.000 1.540 150 H CB 1.228 30.983 29.762 -0.012 0.000 1.569 150 H HN -0.046 8.363 8.280 0.215 0.000 0.510 151 P HA -0.341 3.976 4.420 -0.171 0.000 0.218 151 P C 0.749 178.026 177.300 -0.038 0.000 1.146 151 P CA 2.188 65.286 63.100 -0.003 0.000 0.820 151 P CB 0.254 32.012 31.700 0.097 0.000 0.778 152 E N -2.742 117.471 120.200 0.023 0.000 2.070 152 E HA -0.412 3.937 4.350 -0.002 0.000 0.197 152 E C 1.666 178.249 176.600 -0.028 0.000 1.004 152 E CA 3.267 59.671 56.400 0.007 0.000 0.805 152 E CB -0.417 29.306 29.700 0.038 0.000 0.744 152 E HN 0.264 8.619 8.360 0.072 0.048 0.451 153 T N -1.710 112.827 114.554 -0.029 0.000 2.867 153 T HA -0.223 4.113 4.350 -0.024 0.000 0.268 153 T C 2.001 176.647 174.700 -0.090 0.000 1.057 153 T CA 3.828 65.900 62.100 -0.047 0.000 1.136 153 T CB -0.210 68.640 68.868 -0.030 0.000 0.874 153 T HN -0.032 8.194 8.240 0.011 0.020 0.466 154 L N 0.822 121.921 121.223 -0.205 0.000 2.109 154 L HA -0.093 4.153 4.340 -0.158 0.000 0.207 154 L C 2.356 179.186 176.870 -0.068 0.000 1.086 154 L CA 2.214 56.926 54.840 -0.213 0.000 0.760 154 L CB -1.453 40.323 42.059 -0.471 0.000 0.910 154 L HN -0.700 7.364 8.230 -0.240 0.022 0.437 155 L N -0.703 120.459 121.223 -0.102 0.000 2.046 155 L HA -0.486 3.740 4.340 -0.191 0.000 0.208 155 L C 2.338 179.125 176.870 -0.138 0.000 1.077 155 L CA 3.358 58.118 54.840 -0.132 0.000 0.747 155 L CB -0.871 41.130 42.059 -0.097 0.000 0.896 155 L HN -0.672 7.495 8.230 -0.106 0.000 0.432 156 Q N -1.973 117.788 119.800 -0.066 0.000 2.084 156 Q HA -0.338 3.961 4.340 -0.068 0.000 0.202 156 Q C 2.643 178.624 176.000 -0.033 0.000 0.978 156 Q CA 2.874 58.652 55.803 -0.042 0.000 0.844 156 Q CB -0.428 28.311 28.738 0.001 0.000 0.898 156 Q HN -0.321 7.919 8.270 -0.049 0.000 0.426 157 F N 2.085 121.952 119.950 -0.139 0.000 2.134 157 F HA -0.327 4.153 4.527 -0.078 0.000 0.299 157 F C 1.755 177.426 175.800 -0.214 0.000 1.097 157 F CA 3.526 61.458 58.000 -0.114 0.000 1.264 157 F CB -0.021 38.953 39.000 -0.043 0.000 1.001 157 F HN -0.455 7.853 8.300 0.136 0.074 0.479 158 C N -1.200 117.857 119.300 -0.405 0.000 2.432 158 C HA -0.382 3.259 4.460 -1.364 0.000 0.277 158 C C 2.091 176.587 174.990 -0.823 0.000 1.249 158 C CA 5.376 63.750 59.018 -1.073 0.000 1.725 158 C CB -0.942 25.986 27.740 -1.353 0.000 2.028 158 C HN 0.167 8.204 8.230 -0.193 0.077 0.477 159 V N 1.355 120.974 119.914 -0.492 0.000 2.358 159 V HA -0.422 3.510 4.120 -0.314 0.000 0.246 159 V C 0.722 176.692 176.094 -0.208 0.000 1.047 159 V CA 4.169 66.290 62.300 -0.299 0.000 1.035 159 V CB 0.088 31.800 31.823 -0.186 0.000 0.658 159 V HN 0.200 8.146 8.190 -0.405 0.000 0.452 160 E N -1.428 118.636 120.200 -0.226 0.000 2.204 160 E HA -0.263 4.025 4.350 -0.104 0.000 0.194 160 E C 3.092 179.524 176.600 -0.281 0.000 0.989 160 E CA 2.744 59.015 56.400 -0.216 0.000 0.824 160 E CB -0.451 29.087 29.700 -0.272 0.000 0.756 160 E HN -0.414 7.797 8.360 -0.248 0.000 0.477 161 V N 0.455 120.157 119.914 -0.353 0.000 2.407 161 V HA -0.422 3.440 4.120 -0.430 0.000 0.245 161 V C 1.684 177.704 176.094 -0.123 0.000 1.041 161 V CA 3.891 65.990 62.300 -0.335 0.000 1.040 161 V CB -0.104 31.488 31.823 -0.386 0.000 0.671 161 V HN -0.581 7.340 8.190 -0.421 0.017 0.455 162 S N 0.972 116.671 115.700 -0.002 0.000 2.359 162 S HA -0.433 4.158 4.470 0.203 0.000 0.223 162 S C 1.712 176.335 174.600 0.038 0.000 1.039 162 S CA 4.502 62.767 58.200 0.108 0.000 1.042 162 S CB -0.396 62.866 63.200 0.104 0.000 0.915 162 S HN 0.164 8.418 8.310 -0.095 0.000 0.439 163 K N -1.308 119.094 120.400 0.003 0.000 2.148 163 K HA -0.370 3.971 4.320 0.035 0.000 0.204 163 K C 1.822 178.449 176.600 0.044 0.000 1.050 163 K CA 3.432 59.736 56.287 0.027 0.000 0.942 163 K CB -0.457 32.064 32.500 0.035 0.000 0.724 163 K HN -0.231 8.001 8.250 -0.031 0.000 0.446 164 E N 0.519 120.725 120.200 0.010 0.000 2.028 164 E HA -0.221 4.181 4.350 0.088 0.000 0.190 164 E C 2.087 178.739 176.600 0.086 0.000 0.984 164 E CA 2.747 59.167 56.400 0.034 0.000 0.800 164 E CB -0.081 29.567 29.700 -0.085 0.000 0.758 164 E HN -0.898 7.319 8.360 -0.043 0.117 0.448 165 I N -0.114 120.471 120.570 0.025 0.000 2.286 165 I HA -0.403 3.832 4.170 0.109 0.000 0.248 165 I C 1.027 177.238 176.117 0.157 0.000 1.115 165 I CA 2.207 63.551 61.300 0.073 0.000 1.392 165 I CB 0.041 38.043 38.000 0.003 0.000 1.065 165 I HN 0.221 8.406 8.210 -0.041 0.000 0.418 166 D N -0.230 120.240 120.400 0.116 0.000 2.084 166 D HA -0.380 4.333 4.640 0.121 0.000 0.194 166 D C 2.199 178.561 176.300 0.103 0.000 0.990 166 D CA 4.048 58.111 54.000 0.105 0.000 0.826 166 D CB 0.086 40.927 40.800 0.068 0.000 0.971 166 D HN -0.267 8.145 8.370 0.085 0.008 0.453 167 E N -1.333 118.927 120.200 0.100 0.000 2.150 167 E HA -0.337 4.048 4.350 0.058 0.000 0.193 167 E C 2.323 178.983 176.600 0.101 0.000 0.985 167 E CA 2.613 59.064 56.400 0.084 0.000 0.814 167 E CB 0.118 29.863 29.700 0.075 0.000 0.752 167 E HN -0.458 7.960 8.360 0.096 0.000 0.466 168 H N 1.195 120.308 119.070 0.072 0.000 2.387 168 H HA -0.227 4.371 4.556 0.070 0.000 0.299 168 H C 1.856 177.222 175.328 0.065 0.000 1.090 168 H CA 3.514 59.613 56.048 0.085 0.000 1.332 168 H CB 0.155 30.007 29.762 0.151 0.000 1.386 168 H HN 0.161 8.471 8.280 0.250 0.121 0.516 169 L N -3.462 117.851 121.223 0.149 0.000 2.179 169 L HA -0.223 4.148 4.340 0.052 0.000 0.208 169 L C 2.272 179.142 176.870 0.001 0.000 1.096 169 L CA 2.298 57.184 54.840 0.077 0.000 0.779 169 L CB 0.066 42.203 42.059 0.130 0.000 0.922 169 L HN -0.503 7.841 8.230 0.206 0.009 0.443 170 L N -2.538 118.692 121.223 0.011 0.000 2.156 170 L HA -0.196 4.137 4.340 -0.011 0.000 0.208 170 L C 1.401 178.243 176.870 -0.046 0.000 1.095 170 L CA 1.970 56.803 54.840 -0.010 0.000 0.770 170 L CB -0.049 42.015 42.059 0.008 0.000 0.914 170 L HN -0.242 7.930 8.230 0.044 0.085 0.439 171 A N -4.358 118.419 122.820 -0.072 0.000 2.168 171 A HA -0.113 4.163 4.320 -0.074 0.000 0.215 171 A C -0.115 177.376 177.584 -0.156 0.000 1.152 171 A CA 0.922 52.895 52.037 -0.107 0.000 0.716 171 A CB 0.278 19.203 19.000 -0.124 0.000 0.794 171 A HN -0.282 7.632 8.150 -0.057 0.202 0.465 172 E N -2.005 118.090 120.200 -0.174 0.000 2.249 172 E HA 0.235 4.456 4.350 -0.215 0.000 0.263 172 E C -0.668 175.839 176.600 -0.155 0.000 0.950 172 E CA -1.820 54.462 56.400 -0.197 0.000 0.827 172 E CB 2.263 31.828 29.700 -0.225 0.000 1.220 172 E HN -0.831 7.257 8.360 -0.145 0.185 0.411 173 E N 0.000 120.089 120.200 -0.185 0.000 2.725 173 E HA 0.000 4.283 4.350 -0.111 0.000 0.291 173 E CA 0.000 56.313 56.400 -0.144 0.000 0.976 173 E CB 0.000 29.610 29.700 -0.150 0.000 0.812 173 E HN 0.000 8.209 8.360 -0.251 0.000 0.440