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 1so9_1_A DATA FIRST_RESID 21 DATA SEQUENCE VEQASDLILD EKIKVTFDAN VAAGLPWEFV PVQRDIDVRI GETVQIMYRA DATA SEQUENCE KNLASTPTTG QATFNVTPMA AGAYFNKVQC FCFTETTLEP GEEMEMPVVF DATA SEQUENCE FVDPEIVKPV ETQGIKTLTL SYTFYPREPS K 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 21 V HA 0.000 4.143 4.120 0.039 0.000 0.244 21 V C 0.000 176.105 176.094 0.018 0.000 1.182 21 V CA 0.000 62.316 62.300 0.026 0.000 1.235 21 V CB 0.000 31.822 31.823 -0.001 0.000 1.184 22 E N -0.348 119.902 120.200 0.083 0.000 2.604 22 E HA -0.259 4.218 4.350 0.212 0.000 0.255 22 E C -1.511 174.991 176.600 -0.164 0.000 1.164 22 E CA 1.404 57.838 56.400 0.056 0.000 0.737 22 E CB -0.137 29.628 29.700 0.108 0.000 1.317 22 E HN 0.341 8.818 8.360 0.196 0.000 0.417 23 Q N -4.044 115.598 119.800 -0.263 0.000 2.544 23 Q HA 0.250 4.301 4.340 -0.482 0.000 0.291 23 Q C -2.377 173.374 176.000 -0.416 0.000 1.068 23 Q CA -0.996 54.593 55.803 -0.358 0.000 0.785 23 Q CB 3.516 32.149 28.738 -0.176 0.000 1.481 23 Q HN -0.590 7.589 8.270 -0.211 -0.036 0.430 24 A N 0.252 122.840 122.820 -0.387 0.000 2.359 24 A HA 0.328 4.571 4.320 -0.128 0.000 0.303 24 A C -1.954 175.556 177.584 -0.124 0.000 1.066 24 A CA -0.346 51.566 52.037 -0.209 0.000 0.730 24 A CB 1.621 20.498 19.000 -0.203 0.000 1.211 24 A HN -0.103 7.834 8.150 -0.354 0.000 0.439 25 S N 1.352 117.012 115.700 -0.067 0.000 2.924 25 S HA 0.222 4.666 4.470 -0.044 0.000 0.244 25 S C -1.573 173.013 174.600 -0.023 0.000 0.842 25 S CA 0.875 59.048 58.200 -0.045 0.000 1.086 25 S CB 0.391 63.562 63.200 -0.049 0.000 1.295 25 S HN 0.189 8.468 8.310 -0.053 0.000 0.500 26 D N 1.016 121.409 120.400 -0.013 0.000 1.903 26 D HA -0.032 4.607 4.640 -0.002 0.000 0.387 26 D C -0.903 175.402 176.300 0.008 0.000 1.124 26 D CA 0.627 54.626 54.000 -0.002 0.000 1.078 26 D CB 0.228 41.029 40.800 0.001 0.000 1.882 26 D HN -0.210 8.151 8.370 -0.015 0.000 0.529 27 L N -0.658 120.575 121.223 0.016 0.000 2.191 27 L HA -0.157 4.203 4.340 0.033 0.000 0.212 27 L C 0.445 177.337 176.870 0.035 0.000 1.103 27 L CA 0.991 55.852 54.840 0.035 0.000 0.769 27 L CB -0.876 41.219 42.059 0.060 0.000 0.908 27 L HN -0.334 7.902 8.230 0.011 0.000 0.438 28 I N -1.750 118.834 120.570 0.023 0.000 2.624 28 I HA -0.267 4.040 4.170 0.040 -0.113 0.307 28 I C -0.075 176.052 176.117 0.018 0.000 1.191 28 I CA 0.125 61.439 61.300 0.023 0.000 1.708 28 I CB -2.313 35.691 38.000 0.007 0.000 1.521 28 I HN -0.474 7.700 8.210 0.009 0.041 0.805 29 L N 5.494 126.730 121.223 0.022 0.000 2.399 29 L HA 0.220 4.567 4.340 0.012 0.000 0.266 29 L C 0.644 177.524 176.870 0.018 0.000 1.114 29 L CA -1.382 53.468 54.840 0.016 0.000 0.804 29 L CB 0.538 42.606 42.059 0.015 0.000 1.146 29 L HN -0.111 8.102 8.230 0.031 0.036 0.451 30 D N 1.307 121.714 120.400 0.012 0.000 2.885 30 D HA -0.062 4.587 4.640 0.015 0.000 0.234 30 D C -1.081 175.226 176.300 0.011 0.000 1.129 30 D CA 0.873 54.880 54.000 0.012 0.000 0.991 30 D CB -1.458 39.346 40.800 0.007 0.000 1.137 30 D HN 0.166 8.541 8.370 0.009 0.000 0.459 31 E N 0.617 120.827 120.200 0.016 0.000 2.191 31 E HA 0.128 4.484 4.350 0.010 0.000 0.278 31 E C -1.648 174.964 176.600 0.021 0.000 0.972 31 E CA -1.656 54.753 56.400 0.015 0.000 0.804 31 E CB 2.384 32.094 29.700 0.016 0.000 1.110 31 E HN -0.225 8.053 8.360 0.021 0.095 0.394 32 K N 5.954 126.363 120.400 0.015 0.000 2.234 32 K HA 0.082 4.415 4.320 0.021 0.000 0.277 32 K C -1.284 175.326 176.600 0.018 0.000 1.038 32 K CA -0.527 55.769 56.287 0.014 0.000 0.888 32 K CB 1.063 33.565 32.500 0.002 0.000 1.091 32 K HN 0.335 8.590 8.250 0.010 0.000 0.467 33 I N 6.843 127.432 120.570 0.032 0.000 2.428 33 I HA 0.144 4.330 4.170 0.027 0.000 0.296 33 I C -1.771 174.348 176.117 0.003 0.000 0.985 33 I CA -2.024 59.297 61.300 0.035 0.000 1.260 33 I CB 2.642 40.690 38.000 0.080 0.000 1.389 33 I HN 0.938 9.173 8.210 0.040 0.000 0.484 34 K N 6.804 127.191 120.400 -0.022 0.000 2.118 34 K HA 0.556 4.941 4.320 -0.095 -0.122 0.254 34 K C -1.323 175.209 176.600 -0.113 0.000 0.961 34 K CA -2.293 53.948 56.287 -0.076 0.000 0.876 34 K CB 2.798 35.256 32.500 -0.070 0.000 1.077 34 K HN -0.325 7.920 8.250 -0.008 0.000 0.440 35 V N 2.935 122.698 119.914 -0.252 0.000 2.925 35 V HA 0.333 4.317 4.120 -0.227 0.000 0.311 35 V C -2.088 173.705 176.094 -0.501 0.000 1.104 35 V CA -1.431 60.637 62.300 -0.387 0.000 0.954 35 V CB 4.502 35.941 31.823 -0.640 0.000 1.022 35 V HN 0.902 8.911 8.190 -0.301 0.000 0.427 36 T N 7.722 122.046 114.554 -0.382 0.000 3.038 36 T HA 0.365 4.633 4.350 -0.313 -0.105 0.344 36 T C -0.862 173.797 174.700 -0.067 0.000 1.054 36 T CA 0.034 61.989 62.100 -0.243 0.000 1.092 36 T CB 0.861 69.653 68.868 -0.127 0.000 1.031 36 T HN 0.239 8.306 8.240 -0.287 0.000 0.482 37 F N 7.379 127.245 119.950 -0.140 0.000 2.600 37 F HA 0.084 4.659 4.527 -0.091 -0.103 0.345 37 F C -0.097 175.695 175.800 -0.013 0.000 1.271 37 F CA -2.760 55.195 58.000 -0.075 0.000 1.138 37 F CB -1.478 37.508 39.000 -0.023 0.000 1.449 37 F HN 0.900 9.036 8.300 -0.117 0.094 0.645 38 D N 5.772 126.276 120.400 0.174 0.000 2.470 38 D HA 0.000 4.694 4.640 0.089 0.000 0.226 38 D C -1.261 175.131 176.300 0.153 0.000 1.196 38 D CA -0.926 53.144 54.000 0.117 0.000 0.979 38 D CB 0.196 41.042 40.800 0.076 0.000 1.059 38 D HN 0.364 8.727 8.370 0.162 0.104 0.515 39 A N 5.846 128.742 122.820 0.127 0.000 2.437 39 A HA 0.114 4.629 4.320 0.324 0.000 0.303 39 A C -0.891 176.753 177.584 0.100 0.000 1.324 39 A CA -0.252 51.858 52.037 0.122 0.000 0.983 39 A CB -0.353 18.533 19.000 -0.189 0.000 1.142 39 A HN -0.302 7.869 8.150 0.098 0.038 0.541 40 N N 3.993 122.804 118.700 0.184 0.000 2.487 40 N HA 0.223 5.015 4.740 0.086 0.000 0.292 40 N C -1.758 173.866 175.510 0.190 0.000 1.108 40 N CA -0.303 52.824 53.050 0.129 0.000 0.956 40 N CB 2.472 40.999 38.487 0.066 0.000 1.176 40 N HN 0.376 8.808 8.380 0.268 0.109 0.484 41 V N 1.579 121.590 119.914 0.161 0.000 2.841 41 V HA 0.583 5.034 4.120 0.265 -0.172 0.310 41 V C -2.216 173.964 176.094 0.143 0.000 1.090 41 V CA -2.151 60.273 62.300 0.207 0.000 0.930 41 V CB 3.206 35.180 31.823 0.252 0.000 1.014 41 V HN 0.186 8.444 8.190 0.112 0.000 0.425 42 A N 7.266 130.178 122.820 0.152 0.000 2.530 42 A HA 0.471 4.855 4.320 0.106 0.000 0.288 42 A C -1.167 176.478 177.584 0.101 0.000 1.172 42 A CA -0.985 51.129 52.037 0.129 0.000 0.733 42 A CB 2.557 21.659 19.000 0.170 0.000 1.320 42 A HN 0.769 9.028 8.150 0.181 0.000 0.419 43 A N 0.391 123.255 122.820 0.073 0.000 1.906 43 A HA -0.319 4.026 4.320 0.041 0.000 0.222 43 A C 2.372 179.952 177.584 -0.007 0.000 1.282 43 A CA 3.043 55.102 52.037 0.036 0.000 0.675 43 A CB -0.551 18.465 19.000 0.027 0.000 0.838 43 A HN 0.398 8.594 8.150 0.077 0.000 0.469 44 G N -2.804 105.985 108.800 -0.017 0.000 2.596 44 G HA2 -0.243 3.725 3.960 -0.112 0.000 0.223 44 G HA3 -0.243 3.577 3.960 -0.075 0.095 0.223 44 G C -0.436 174.346 174.900 -0.197 0.000 1.120 44 G CA 1.203 46.248 45.100 -0.092 0.000 0.752 44 G HN -0.119 8.185 8.290 0.023 0.000 0.596 45 L N -0.424 120.688 121.223 -0.185 0.000 2.384 45 L HA 0.470 4.395 4.340 -0.693 0.000 0.261 45 L C -1.740 175.017 176.870 -0.188 0.000 1.024 45 L CA -3.157 51.439 54.840 -0.407 0.000 0.899 45 L CB 2.456 44.256 42.059 -0.432 0.000 1.243 45 L HN -0.078 7.982 8.230 -0.051 0.139 0.449 46 P HA 0.228 4.716 4.420 0.114 0.000 0.235 46 P C -2.242 175.298 177.300 0.400 0.000 1.725 46 P CA -0.316 62.860 63.100 0.127 0.000 0.894 46 P CB -1.664 30.112 31.700 0.127 0.000 1.704 47 W N -1.483 119.897 121.300 0.134 0.000 2.606 47 W HA 0.452 5.333 4.660 0.114 -0.153 0.332 47 W C -0.180 176.447 176.519 0.181 0.000 1.052 47 W CA -4.204 53.233 57.345 0.154 0.000 1.223 47 W CB 1.992 31.563 29.460 0.184 0.000 1.383 47 W HN -0.002 8.257 8.180 0.286 0.093 0.524 48 E N 4.240 124.649 120.200 0.347 0.000 1.775 48 E HA -0.008 4.462 4.350 0.199 0.000 0.266 48 E C -1.161 175.593 176.600 0.258 0.000 1.191 48 E CA -0.711 55.825 56.400 0.227 0.000 1.048 48 E CB -0.360 29.422 29.700 0.136 0.000 1.081 48 E HN 0.858 9.275 8.360 0.300 0.123 0.434 49 F N 9.172 129.164 119.950 0.070 0.000 2.515 49 F HA 0.287 5.000 4.527 -0.011 -0.193 0.353 49 F C -0.510 175.234 175.800 -0.093 0.000 1.213 49 F CA -2.784 55.169 58.000 -0.080 0.000 1.194 49 F CB 0.269 39.014 39.000 -0.425 0.000 1.488 49 F HN 0.123 8.594 8.300 0.375 0.054 0.619 50 V N 5.467 125.247 119.914 -0.224 0.000 2.461 50 V HA 0.568 4.537 4.120 -0.252 0.000 0.275 50 V C -1.861 173.956 176.094 -0.461 0.000 1.047 50 V CA -3.626 58.506 62.300 -0.281 0.000 0.955 50 V CB 1.049 32.791 31.823 -0.135 0.000 0.988 50 V HN 0.500 8.664 8.190 -0.043 0.000 0.471 51 P HA 0.114 4.194 4.420 -0.567 0.000 0.272 51 P C -0.418 176.662 177.300 -0.367 0.000 1.223 51 P CA -0.361 62.490 63.100 -0.416 0.000 0.784 51 P CB 0.811 32.380 31.700 -0.218 0.000 0.923 52 V N -1.457 118.180 119.914 -0.461 0.000 2.273 52 V HA -0.264 3.706 4.120 -0.251 0.000 0.242 52 V C -0.030 175.967 176.094 -0.162 0.000 1.035 52 V CA 1.889 64.012 62.300 -0.295 0.000 1.013 52 V CB 0.276 31.908 31.823 -0.319 0.000 0.652 52 V HN 0.320 8.099 8.190 -0.685 0.000 0.452 53 Q N -2.662 117.072 119.800 -0.111 0.000 2.484 53 Q HA 0.195 4.490 4.340 -0.076 0.000 0.285 53 Q C -1.518 174.469 176.000 -0.022 0.000 1.097 53 Q CA -0.918 54.844 55.803 -0.067 0.000 0.802 53 Q CB 2.361 31.057 28.738 -0.070 0.000 1.444 53 Q HN -0.799 7.409 8.270 -0.102 0.000 0.429 54 R N -0.899 119.578 120.500 -0.038 0.000 2.152 54 R HA -0.252 4.105 4.340 0.028 0.000 0.232 54 R C -1.281 174.991 176.300 -0.047 0.000 1.117 54 R CA 1.846 57.939 56.100 -0.012 0.000 0.981 54 R CB 0.546 30.826 30.300 -0.034 0.000 0.870 54 R HN 0.347 8.583 8.270 -0.056 0.000 0.451 55 D N -6.731 113.568 120.400 -0.169 0.000 2.596 55 D HA 0.265 4.640 4.640 -0.585 -0.086 0.262 55 D C -1.304 174.728 176.300 -0.447 0.000 1.210 55 D CA -1.570 52.206 54.000 -0.374 0.000 0.873 55 D CB 2.933 43.591 40.800 -0.236 0.000 1.408 55 D HN -0.672 7.618 8.370 -0.133 -0.000 0.441 56 I N -8.677 111.553 120.570 -0.568 0.000 3.174 56 I HA 0.530 4.551 4.170 -0.247 0.000 0.313 56 I C -2.168 173.797 176.117 -0.254 0.000 1.155 56 I CA -2.073 59.001 61.300 -0.377 0.000 0.977 56 I CB 4.181 41.936 38.000 -0.410 0.000 1.248 56 I HN 0.377 8.116 8.210 -0.610 0.105 0.453 57 D N 1.503 121.819 120.400 -0.139 0.000 2.248 57 D HA 0.686 5.427 4.640 -0.082 -0.150 0.246 57 D C -0.525 175.762 176.300 -0.021 0.000 1.027 57 D CA -0.677 53.279 54.000 -0.075 0.000 0.853 57 D CB 2.035 42.807 40.800 -0.047 0.000 1.243 57 D HN 0.003 8.305 8.370 -0.114 0.000 0.462 58 V N -1.882 118.048 119.914 0.026 0.000 2.760 58 V HA 0.335 4.506 4.120 0.085 0.000 0.309 58 V C -1.996 174.146 176.094 0.080 0.000 1.077 58 V CA -2.556 59.799 62.300 0.091 0.000 0.910 58 V CB 3.531 35.471 31.823 0.194 0.000 1.008 58 V HN 0.943 9.142 8.190 0.015 0.000 0.424 59 R N 8.560 129.102 120.500 0.071 0.000 2.429 59 R HA 0.231 4.778 4.340 0.054 -0.175 0.302 59 R C 0.699 177.053 176.300 0.090 0.000 1.268 59 R CA -2.146 53.991 56.100 0.062 0.000 1.090 59 R CB -1.577 28.746 30.300 0.038 0.000 1.102 59 R HN 0.457 9.104 8.270 0.066 -0.337 0.522 60 I N -1.777 118.860 120.570 0.110 0.000 2.845 60 I HA -0.553 3.833 4.170 0.167 -0.116 0.126 60 I C -0.287 175.930 176.117 0.167 0.000 0.896 60 I CA 1.327 62.708 61.300 0.136 0.000 2.782 60 I CB -2.169 35.886 38.000 0.091 0.000 0.667 60 I HN 0.031 8.275 8.210 0.096 0.023 0.351 61 G N 0.746 109.695 108.800 0.248 0.000 3.134 61 G HA2 -0.263 3.992 3.960 0.492 0.000 0.195 61 G HA3 -0.263 3.768 3.960 0.118 0.000 0.195 61 G C -0.969 173.980 174.900 0.080 0.000 1.054 61 G CA -0.326 44.912 45.100 0.231 0.000 0.828 61 G HN -0.202 8.261 8.290 0.288 0.000 0.462 62 E N 4.094 124.348 120.200 0.090 0.000 2.918 62 E HA -0.275 4.070 4.350 -0.009 0.000 0.232 62 E C -1.082 175.570 176.600 0.085 0.000 1.073 62 E CA 1.133 57.564 56.400 0.051 0.000 0.949 62 E CB 0.206 29.947 29.700 0.067 0.000 0.937 62 E HN -0.292 8.016 8.360 0.104 0.114 0.536 63 T N 7.205 121.735 114.554 -0.040 0.000 3.176 63 T HA 0.055 4.452 4.350 0.079 0.000 0.301 63 T C -0.808 173.945 174.700 0.089 0.000 1.115 63 T CA 0.229 62.295 62.100 -0.055 0.000 1.027 63 T CB -0.838 67.822 68.868 -0.347 0.000 1.063 63 T HN 0.270 8.443 8.240 -0.112 0.000 0.669 64 V N 3.841 123.877 119.914 0.204 0.000 3.295 64 V HA 0.041 4.226 4.120 0.109 0.000 0.308 64 V C -2.021 174.185 176.094 0.186 0.000 1.068 64 V CA -1.958 60.443 62.300 0.168 0.000 1.062 64 V CB 2.367 34.291 31.823 0.168 0.000 1.162 64 V HN -0.570 7.807 8.190 0.311 0.000 0.456 65 Q N 1.585 121.470 119.800 0.142 0.000 2.333 65 Q HA 0.469 5.068 4.340 0.168 -0.158 0.268 65 Q C -0.938 175.140 176.000 0.130 0.000 1.007 65 Q CA -1.430 54.455 55.803 0.137 0.000 0.810 65 Q CB 1.388 30.180 28.738 0.091 0.000 1.264 65 Q HN 0.030 8.367 8.270 0.112 0.000 0.452 66 I N 1.432 122.099 120.570 0.161 0.000 2.503 66 I HA 0.307 4.503 4.170 0.044 0.000 0.282 66 I C -1.308 174.846 176.117 0.063 0.000 1.059 66 I CA -0.771 60.592 61.300 0.105 0.000 1.081 66 I CB 1.119 39.252 38.000 0.221 0.000 1.210 66 I HN 1.040 9.265 8.210 0.200 0.105 0.450 67 M N 6.049 125.640 119.600 -0.013 0.000 2.163 67 M HA 0.025 4.709 4.480 0.142 -0.119 0.305 67 M C -0.621 175.606 176.300 -0.123 0.000 1.166 67 M CA 0.410 55.726 55.300 0.026 0.000 1.132 67 M CB 1.467 34.080 32.600 0.021 0.000 1.413 67 M HN 0.031 8.303 8.290 -0.031 0.000 0.478 68 Y N -4.968 115.347 120.300 0.025 0.000 2.553 68 Y HA 0.234 4.737 4.550 -0.077 0.000 0.347 68 Y C -1.203 174.737 175.900 0.067 0.000 1.019 68 Y CA -1.022 57.084 58.100 0.011 0.000 1.032 68 Y CB 4.517 43.029 38.460 0.087 0.000 1.284 68 Y HN 0.459 8.896 8.280 0.261 0.000 0.466 69 R N 1.483 122.100 120.500 0.196 0.000 2.513 69 R HA 0.628 5.215 4.340 0.167 -0.147 0.301 69 R C -2.542 173.918 176.300 0.265 0.000 0.968 69 R CA -1.379 54.820 56.100 0.165 0.000 0.872 69 R CB 3.991 34.327 30.300 0.060 0.000 1.177 69 R HN 0.046 8.391 8.270 0.125 0.000 0.444 70 A N 6.016 129.012 122.820 0.293 0.000 2.363 70 A HA 0.580 5.243 4.320 0.412 -0.096 0.296 70 A C -2.608 175.053 177.584 0.128 0.000 1.237 70 A CA -1.658 50.595 52.037 0.360 0.000 0.773 70 A CB 2.610 21.963 19.000 0.588 0.000 1.153 70 A HN 1.160 9.326 8.150 0.218 0.114 0.473 71 K N 6.521 126.979 120.400 0.098 0.000 2.240 71 K HA 0.433 4.860 4.320 -0.120 -0.179 0.271 71 K C -0.813 175.740 176.600 -0.078 0.000 1.018 71 K CA -1.845 54.422 56.287 -0.033 0.000 0.874 71 K CB 2.300 34.806 32.500 0.010 0.000 1.098 71 K HN -0.319 7.932 8.250 0.172 0.102 0.458 72 N N 6.852 125.360 118.700 -0.321 0.000 2.470 72 N HA -0.043 4.546 4.740 -0.250 0.000 0.268 72 N C -0.967 174.540 175.510 -0.005 0.000 1.136 72 N CA 0.393 53.244 53.050 -0.332 0.000 0.961 72 N CB 0.430 38.547 38.487 -0.617 0.000 1.067 72 N HN 0.564 8.607 8.380 -0.389 0.103 0.468 73 L N 3.546 124.862 121.223 0.155 0.000 2.857 73 L HA 0.275 4.658 4.340 0.071 0.000 0.249 73 L C -0.392 176.554 176.870 0.127 0.000 1.172 73 L CA -0.936 53.976 54.840 0.120 0.000 0.980 73 L CB -0.073 42.060 42.059 0.124 0.000 1.299 73 L HN 0.149 8.568 8.230 0.316 0.000 0.535 74 A N 0.306 123.225 122.820 0.166 0.000 2.267 74 A HA 0.093 4.481 4.320 0.114 0.000 0.271 74 A C -1.043 176.592 177.584 0.085 0.000 1.131 74 A CA 0.015 52.132 52.037 0.135 0.000 0.818 74 A CB 1.164 20.273 19.000 0.183 0.000 1.118 74 A HN -0.056 8.566 8.150 0.214 -0.344 0.501 75 S N -2.683 113.057 115.700 0.067 0.000 2.539 75 S HA 0.115 4.609 4.470 0.040 0.000 0.221 75 S C -0.707 173.918 174.600 0.043 0.000 0.987 75 S CA 0.068 58.295 58.200 0.046 0.000 0.929 75 S CB -0.047 63.174 63.200 0.036 0.000 0.832 75 S HN 0.440 8.792 8.310 0.069 0.000 0.492 76 T N -1.054 113.534 114.554 0.057 0.000 2.843 76 T HA 0.424 4.799 4.350 0.041 0.000 0.302 76 T C -2.800 171.950 174.700 0.084 0.000 1.232 76 T CA -3.531 58.601 62.100 0.053 0.000 1.009 76 T CB 1.922 70.814 68.868 0.041 0.000 1.254 76 T HN -0.839 7.388 8.240 0.077 0.060 0.504 77 P HA -0.005 4.609 4.420 0.130 -0.116 0.270 77 P C -0.575 176.828 177.300 0.170 0.000 1.223 77 P CA -0.233 62.939 63.100 0.120 0.000 0.785 77 P CB 0.585 32.333 31.700 0.080 0.000 0.923 78 T N -0.887 113.858 114.554 0.318 0.000 2.888 78 T HA 0.350 4.750 4.350 0.082 0.000 0.288 78 T C -1.353 173.493 174.700 0.244 0.000 1.063 78 T CA -1.896 60.342 62.100 0.230 0.000 1.010 78 T CB 3.263 72.196 68.868 0.108 0.000 1.214 78 T HN 0.667 9.158 8.240 0.419 0.000 0.533 79 T N 0.421 114.951 114.554 -0.040 0.000 2.948 79 T HA 0.357 4.894 4.350 0.118 -0.117 0.285 79 T C -1.034 173.359 174.700 -0.512 0.000 1.019 79 T CA -1.976 60.062 62.100 -0.103 0.000 1.013 79 T CB 1.924 70.717 68.868 -0.125 0.000 1.117 79 T HN 0.475 8.612 8.240 -0.171 0.000 0.533 80 G N -0.341 108.185 108.800 -0.457 0.000 3.846 80 G HA2 0.215 3.628 3.960 -0.912 0.000 0.281 80 G HA3 0.215 3.642 3.960 -0.888 0.000 0.281 80 G C -1.655 172.899 174.900 -0.576 0.000 1.384 80 G CA 0.362 45.014 45.100 -0.747 0.000 0.641 80 G HN -0.032 8.047 8.290 -0.214 0.083 0.458 81 Q N -0.296 119.166 119.800 -0.564 0.000 2.824 81 Q HA 0.120 3.862 4.340 -0.996 0.000 0.371 81 Q C -1.610 174.087 176.000 -0.504 0.000 1.071 81 Q CA -1.890 53.514 55.803 -0.665 0.000 1.064 81 Q CB -1.424 27.004 28.738 -0.517 0.000 1.332 81 Q HN 0.057 8.018 8.270 -0.515 0.000 0.445 82 A N 1.707 124.272 122.820 -0.424 0.000 2.351 82 A HA 0.060 4.283 4.320 -0.162 0.000 0.257 82 A C -0.008 177.690 177.584 0.190 0.000 1.087 82 A CA -0.456 51.489 52.037 -0.153 0.000 0.798 82 A CB 1.367 20.114 19.000 -0.420 0.000 1.033 82 A HN -0.509 7.256 8.150 -0.565 0.045 0.488 83 T N 1.983 116.638 114.554 0.168 0.000 2.897 83 T HA 0.206 4.459 4.350 -0.162 0.000 0.294 83 T C -1.270 173.506 174.700 0.126 0.000 1.004 83 T CA 0.277 62.398 62.100 0.034 0.000 1.106 83 T CB 0.803 69.695 68.868 0.040 0.000 0.949 83 T HN 0.168 8.522 8.240 0.190 0.000 0.520 84 F N 0.026 119.941 119.950 -0.057 0.000 2.588 84 F HA 0.885 5.457 4.527 -0.214 -0.173 0.314 84 F C -1.744 173.970 175.800 -0.142 0.000 1.069 84 F CA -3.551 54.283 58.000 -0.277 0.000 0.931 84 F CB 3.385 41.915 39.000 -0.784 0.000 1.260 84 F HN -0.038 7.786 8.300 -0.793 0.000 0.465 85 N N 0.890 119.675 118.700 0.142 0.000 2.531 85 N HA 0.329 5.137 4.740 0.113 0.000 0.268 85 N C -1.186 174.370 175.510 0.077 0.000 1.023 85 N CA -0.612 52.499 53.050 0.101 0.000 0.896 85 N CB 2.483 40.998 38.487 0.045 0.000 1.233 85 N HN 0.629 8.956 8.380 0.102 0.113 0.512 86 V N 7.591 127.547 119.914 0.071 0.000 2.224 86 V HA 0.011 4.173 4.120 -0.093 -0.098 0.289 86 V C -1.388 174.689 176.094 -0.030 0.000 1.518 86 V CA -0.102 62.150 62.300 -0.080 0.000 1.533 86 V CB -1.230 30.380 31.823 -0.355 0.000 1.460 86 V HN 0.659 8.940 8.190 0.151 0.000 0.515 87 T N 3.031 117.594 114.554 0.015 0.000 3.087 87 T HA 0.188 4.567 4.350 0.050 0.000 0.351 87 T C -2.207 172.515 174.700 0.037 0.000 1.520 87 T CA -2.644 59.480 62.100 0.039 0.000 1.111 87 T CB 2.880 71.777 68.868 0.048 0.000 1.353 87 T HN 0.065 8.278 8.240 0.018 0.038 0.481 88 P HA 0.004 4.439 4.420 0.025 0.000 0.217 88 P C -0.656 176.664 177.300 0.034 0.000 1.151 88 P CA 1.935 65.055 63.100 0.032 0.000 0.828 88 P CB 0.705 32.424 31.700 0.032 0.000 0.788 89 M N -7.457 112.169 119.600 0.043 0.000 1.361 89 M HA 0.098 4.599 4.480 0.036 0.000 0.169 89 M C 0.421 176.753 176.300 0.054 0.000 1.136 89 M CA 1.112 56.436 55.300 0.041 0.000 0.595 89 M CB 0.233 32.854 32.600 0.034 0.000 1.679 89 M HN -0.780 7.525 8.290 0.053 0.017 0.645 90 A N 1.731 124.591 122.820 0.067 0.000 1.902 90 A HA -0.131 4.233 4.320 0.074 0.000 0.217 90 A C 0.474 178.135 177.584 0.128 0.000 1.181 90 A CA 2.532 54.622 52.037 0.089 0.000 0.623 90 A CB -0.903 18.151 19.000 0.091 0.000 0.818 90 A HN 0.401 8.587 8.150 0.060 0.000 0.443 91 A N -2.680 120.230 122.820 0.151 0.000 2.618 91 A HA -0.145 4.417 4.320 0.403 0.000 0.199 91 A C 1.241 178.867 177.584 0.070 0.000 1.666 91 A CA 0.906 53.081 52.037 0.232 0.000 0.621 91 A CB 0.142 19.307 19.000 0.276 0.000 1.172 91 A HN -0.305 7.919 8.150 0.124 0.000 0.489 92 G N -0.438 108.404 108.800 0.071 0.000 4.861 92 G HA2 -0.459 3.762 3.960 0.084 0.000 0.226 92 G HA3 -0.459 3.512 3.960 0.018 0.000 0.226 92 G C 1.429 176.303 174.900 -0.043 0.000 1.350 92 G CA 1.469 46.591 45.100 0.037 0.000 1.018 92 G HN -0.101 8.257 8.290 0.113 0.000 0.712 93 A N 3.122 125.795 122.820 -0.246 0.000 1.896 93 A HA -0.401 3.753 4.320 -0.276 0.000 0.220 93 A C 0.372 177.655 177.584 -0.503 0.000 1.206 93 A CA 2.688 54.446 52.037 -0.465 0.000 0.647 93 A CB -0.205 18.331 19.000 -0.773 0.000 0.828 93 A HN 0.058 8.011 8.150 -0.227 0.061 0.455 94 Y N -6.604 113.723 120.300 0.045 0.000 2.584 94 Y HA -0.080 4.471 4.550 0.003 0.000 0.317 94 Y C -0.784 175.144 175.900 0.047 0.000 1.208 94 Y CA -1.433 56.687 58.100 0.033 0.000 1.299 94 Y CB -1.817 36.669 38.460 0.044 0.000 1.047 94 Y HN -0.423 7.325 8.280 -0.887 0.000 0.506 95 F N 1.777 121.655 119.950 -0.120 0.000 2.438 95 F HA 0.053 4.438 4.527 -0.236 0.000 0.356 95 F C -1.432 174.175 175.800 -0.323 0.000 1.099 95 F CA -1.558 56.299 58.000 -0.237 0.000 1.185 95 F CB 1.066 39.914 39.000 -0.253 0.000 1.115 95 F HN -0.268 7.863 8.300 0.053 0.201 0.526 96 N N 8.688 126.714 118.700 -1.123 0.000 2.430 96 N HA -0.094 4.211 4.740 -0.724 0.000 0.265 96 N C -0.327 174.184 175.510 -1.664 0.000 1.100 96 N CA 0.333 52.676 53.050 -1.179 0.000 0.961 96 N CB 0.436 38.209 38.487 -1.190 0.000 1.075 96 N HN -0.002 7.872 8.380 -0.844 0.000 0.478 97 K N 2.105 121.920 120.400 -0.975 0.000 3.335 97 K HA -0.347 3.736 4.320 -0.396 0.000 0.271 97 K C -1.123 175.057 176.600 -0.698 0.000 1.105 97 K CA 0.432 56.316 56.287 -0.673 0.000 0.799 97 K CB -1.377 30.836 32.500 -0.478 0.000 1.309 97 K HN 0.527 8.377 8.250 -0.666 0.000 0.469 98 V N -1.349 118.272 119.914 -0.488 0.000 2.469 98 V HA -0.253 4.004 4.120 0.228 0.000 0.251 98 V C -0.149 176.003 176.094 0.098 0.000 1.064 98 V CA 2.584 64.863 62.300 -0.036 0.000 1.066 98 V CB 0.217 32.072 31.823 0.054 0.000 0.667 98 V HN 0.394 8.298 8.190 -0.477 0.000 0.461 99 Q N -4.609 115.195 119.800 0.007 0.000 2.707 99 Q HA 0.042 4.424 4.340 0.070 0.000 0.307 99 Q C -2.180 173.813 176.000 -0.012 0.000 0.934 99 Q CA -0.790 55.044 55.803 0.052 0.000 0.753 99 Q CB 2.194 30.996 28.738 0.107 0.000 1.478 99 Q HN -0.322 7.873 8.270 -0.080 0.028 0.458 100 C N -2.550 116.750 119.300 0.000 0.000 3.306 100 C HA 0.238 4.769 4.460 0.117 0.000 0.335 100 C C -1.667 173.362 174.990 0.065 0.000 1.382 100 C CA -0.637 58.420 59.018 0.066 0.000 1.254 100 C CB 1.694 29.466 27.740 0.054 0.000 1.555 100 C HN 0.095 8.320 8.230 -0.008 0.000 0.463 101 F N 2.651 122.630 119.950 0.050 0.000 2.480 101 F HA 0.042 4.628 4.527 0.098 0.000 0.319 101 F C -0.036 175.816 175.800 0.087 0.000 1.230 101 F CA 0.655 58.699 58.000 0.074 0.000 1.285 101 F CB 0.384 39.416 39.000 0.055 0.000 1.208 101 F HN -0.159 8.448 8.300 0.512 0.000 0.579 102 C N 0.635 120.103 119.300 0.280 0.000 3.827 102 C HA -0.295 4.297 4.460 0.219 0.000 0.304 102 C C -0.769 174.356 174.990 0.225 0.000 1.201 102 C CA -0.196 58.957 59.018 0.225 0.000 2.253 102 C CB -1.190 26.661 27.740 0.186 0.000 1.398 102 C HN 0.074 8.483 8.230 0.299 0.000 0.601 103 F N 0.463 120.466 119.950 0.088 0.000 2.623 103 F HA -0.131 4.468 4.527 0.120 0.000 0.383 103 F C 1.071 176.936 175.800 0.107 0.000 1.077 103 F CA 1.088 59.148 58.000 0.101 0.000 1.268 103 F CB 1.084 40.133 39.000 0.081 0.000 1.053 103 F HN -0.367 8.146 8.300 0.354 0.000 0.571 104 T N 2.610 117.369 114.554 0.342 0.000 2.588 104 T HA -0.289 4.188 4.350 0.211 0.000 0.261 104 T C 0.063 174.972 174.700 0.348 0.000 1.069 104 T CA 1.631 63.898 62.100 0.278 0.000 1.172 104 T CB 0.244 69.226 68.868 0.190 0.000 0.863 104 T HN 0.286 8.582 8.240 0.093 0.000 0.408 105 E N -0.196 120.288 120.200 0.473 0.000 2.398 105 E HA -0.146 4.387 4.350 0.305 0.000 0.263 105 E C -0.245 176.483 176.600 0.214 0.000 1.046 105 E CA 0.906 57.516 56.400 0.350 0.000 0.908 105 E CB 0.721 30.599 29.700 0.295 0.000 0.963 105 E HN -0.007 8.706 8.360 0.589 0.000 0.431 106 T N 2.787 117.445 114.554 0.173 0.000 3.680 106 T HA 0.022 4.324 4.350 -0.080 0.000 0.212 106 T C -1.671 173.124 174.700 0.158 0.000 0.820 106 T CA 0.499 62.641 62.100 0.070 0.000 1.037 106 T CB 0.697 69.611 68.868 0.076 0.000 1.004 106 T HN -0.058 8.362 8.240 0.300 0.000 0.339 107 T N 2.313 117.009 114.554 0.237 0.000 3.012 107 T HA 0.466 5.240 4.350 0.437 -0.162 0.330 107 T C -1.809 172.951 174.700 0.100 0.000 1.321 107 T CA -0.275 61.981 62.100 0.260 0.000 1.067 107 T CB 1.294 70.230 68.868 0.112 0.000 1.235 107 T HN -0.120 8.219 8.240 0.166 0.000 0.479 108 L N 5.669 126.936 121.223 0.073 0.000 2.466 108 L HA 0.451 4.825 4.340 -0.166 -0.134 0.258 108 L C -1.979 174.866 176.870 -0.041 0.000 0.973 108 L CA -1.111 53.603 54.840 -0.211 0.000 0.826 108 L CB 4.391 45.950 42.059 -0.833 0.000 1.372 108 L HN 0.569 9.017 8.230 0.363 0.000 0.409 109 E N 1.866 122.025 120.200 -0.069 0.000 2.369 109 E HA 0.217 4.580 4.350 0.022 0.000 0.255 109 E C -1.763 174.811 176.600 -0.043 0.000 1.172 109 E CA -2.062 54.324 56.400 -0.024 0.000 0.932 109 E CB 0.972 30.658 29.700 -0.023 0.000 1.040 109 E HN 0.671 9.462 8.360 -0.107 -0.495 0.454 110 P HA -0.129 4.313 4.420 0.036 0.000 0.256 110 P C -1.518 175.772 177.300 -0.015 0.000 1.688 110 P CA 0.350 63.457 63.100 0.013 0.000 1.162 110 P CB -1.358 30.363 31.700 0.034 0.000 1.870 111 G N 3.049 111.815 108.800 -0.056 0.000 3.617 111 G HA2 -0.073 3.941 3.960 -0.030 0.000 0.217 111 G HA3 -0.073 3.864 3.960 -0.039 0.000 0.217 111 G C -1.903 172.938 174.900 -0.097 0.000 0.967 111 G CA 0.677 45.745 45.100 -0.054 0.000 0.878 111 G HN 0.189 8.377 8.290 -0.102 0.041 0.439 112 E N 1.075 121.187 120.200 -0.146 0.000 2.373 112 E HA 0.116 4.411 4.350 -0.093 0.000 0.263 112 E C -1.669 174.823 176.600 -0.180 0.000 1.073 112 E CA -1.288 55.027 56.400 -0.141 0.000 0.894 112 E CB 0.643 30.266 29.700 -0.129 0.000 1.008 112 E HN -0.625 7.645 8.360 -0.151 0.000 0.420 113 E N 1.815 121.947 120.200 -0.112 0.000 2.044 113 E HA 0.063 4.364 4.350 -0.081 0.000 0.282 113 E C -0.942 175.614 176.600 -0.074 0.000 1.031 113 E CA -0.289 56.064 56.400 -0.079 0.000 0.824 113 E CB -0.360 29.320 29.700 -0.034 0.000 1.076 113 E HN 0.395 8.707 8.360 -0.080 0.000 0.395 114 M N 7.493 127.041 119.600 -0.087 0.000 2.180 114 M HA 0.132 4.604 4.480 -0.015 0.000 0.358 114 M C -1.945 174.394 176.300 0.064 0.000 1.233 114 M CA -0.191 55.099 55.300 -0.016 0.000 1.114 114 M CB 1.863 34.450 32.600 -0.022 0.000 1.594 114 M HN 0.658 8.779 8.290 -0.108 0.104 0.467 115 E N 4.854 125.101 120.200 0.078 0.000 2.321 115 E HA 0.749 5.334 4.350 0.162 -0.137 0.278 115 E C -1.694 174.978 176.600 0.120 0.000 0.902 115 E CA -1.468 55.000 56.400 0.113 0.000 0.758 115 E CB 3.261 33.009 29.700 0.079 0.000 1.213 115 E HN 0.254 8.650 8.360 0.061 0.000 0.426 116 M N -0.223 119.474 119.600 0.162 0.000 2.433 116 M HA 0.493 5.048 4.480 0.125 0.000 0.290 116 M C -2.938 173.467 176.300 0.175 0.000 1.173 116 M CA -3.023 52.372 55.300 0.159 0.000 0.905 116 M CB 3.979 36.688 32.600 0.181 0.000 1.692 116 M HN 0.669 9.079 8.290 0.202 0.000 0.462 117 P HA 0.400 4.908 4.420 0.147 0.000 0.275 117 P C -1.964 175.446 177.300 0.183 0.000 1.228 117 P CA -0.633 62.556 63.100 0.149 0.000 0.786 117 P CB 0.620 32.388 31.700 0.114 0.000 0.927 118 V N 0.614 120.662 119.914 0.224 0.000 2.960 118 V HA 0.258 4.487 4.120 0.182 0.000 0.315 118 V C -2.017 174.232 176.094 0.259 0.000 1.087 118 V CA -1.800 60.641 62.300 0.234 0.000 0.982 118 V CB 4.361 36.351 31.823 0.278 0.000 1.039 118 V HN 0.248 8.462 8.190 0.218 0.107 0.437 119 V N 3.034 123.122 119.914 0.290 0.000 2.841 119 V HA 0.413 4.894 4.120 0.374 -0.137 0.310 119 V C -2.278 174.105 176.094 0.482 0.000 1.090 119 V CA -3.298 59.219 62.300 0.362 0.000 0.930 119 V CB 2.785 34.781 31.823 0.289 0.000 1.014 119 V HN 0.146 8.493 8.190 0.261 0.000 0.425 120 F N 8.831 129.019 119.950 0.395 0.000 2.622 120 F HA 0.216 4.892 4.527 0.249 0.000 0.318 120 F C -2.567 173.463 175.800 0.384 0.000 1.135 120 F CA -0.293 57.923 58.000 0.360 0.000 1.015 120 F CB 3.510 42.787 39.000 0.461 0.000 1.275 120 F HN -0.102 8.586 8.300 0.646 0.000 0.457 121 F N 2.888 123.058 119.950 0.367 0.000 2.623 121 F HA 0.416 5.192 4.527 0.415 0.000 0.323 121 F C -2.872 173.063 175.800 0.225 0.000 1.158 121 F CA -1.181 57.003 58.000 0.308 0.000 1.030 121 F CB 1.999 41.095 39.000 0.161 0.000 1.280 121 F HN 0.289 8.094 8.300 -0.825 0.000 0.474 122 V N 2.934 123.020 119.914 0.287 0.000 2.686 122 V HA -0.126 4.092 4.120 0.164 0.000 0.295 122 V C -0.562 175.637 176.094 0.175 0.000 1.055 122 V CA 0.336 62.763 62.300 0.211 0.000 1.050 122 V CB 0.365 32.343 31.823 0.259 0.000 0.984 122 V HN 0.155 8.574 8.190 0.382 0.000 0.482 123 D N 5.882 126.362 120.400 0.132 0.000 2.312 123 D HA 0.228 4.970 4.640 0.171 0.000 0.252 123 D C -0.316 176.057 176.300 0.122 0.000 1.150 123 D CA -2.209 51.876 54.000 0.142 0.000 0.870 123 D CB 2.148 43.026 40.800 0.131 0.000 1.153 123 D HN -0.283 8.162 8.370 0.124 0.000 0.457 124 P HA -0.205 4.241 4.420 0.043 0.000 0.221 124 P C 1.232 178.529 177.300 -0.005 0.000 1.145 124 P CA 1.517 64.645 63.100 0.047 0.000 0.795 124 P CB -0.016 31.711 31.700 0.045 0.000 0.775 125 E N -1.119 119.085 120.200 0.007 0.000 2.273 125 E HA -0.378 3.930 4.350 -0.070 0.000 0.198 125 E C 1.622 178.012 176.600 -0.350 0.000 1.002 125 E CA 2.549 58.909 56.400 -0.066 0.000 0.828 125 E CB -0.527 29.220 29.700 0.078 0.000 0.747 125 E HN 0.405 9.287 8.360 0.064 -0.484 0.491 126 I N -0.925 119.461 120.570 -0.305 0.000 2.185 126 I HA -0.464 3.013 4.170 -1.154 0.000 0.246 126 I C 0.018 175.933 176.117 -0.338 0.000 1.088 126 I CA 3.214 64.238 61.300 -0.461 0.000 1.347 126 I CB 0.556 38.522 38.000 -0.057 0.000 1.041 126 I HN -0.001 8.033 8.210 -0.054 0.144 0.415 127 V N -6.778 113.031 119.914 -0.175 0.000 2.248 127 V HA 0.006 4.057 4.120 -0.115 0.000 0.309 127 V C -0.957 175.063 176.094 -0.124 0.000 1.722 127 V CA 0.191 62.420 62.300 -0.118 0.000 1.693 127 V CB -2.712 29.076 31.823 -0.057 0.000 1.470 127 V HN -0.103 7.887 8.190 -0.127 0.124 0.518 128 K N 2.009 122.299 120.400 -0.185 0.000 2.537 128 K HA 0.297 4.566 4.320 -0.086 0.000 0.216 128 K C -1.900 174.633 176.600 -0.111 0.000 1.349 128 K CA -0.006 56.201 56.287 -0.133 0.000 0.841 128 K CB -0.067 32.357 32.500 -0.127 0.000 1.659 128 K HN 0.034 8.016 8.250 -0.283 0.099 0.435 129 P HA 0.166 4.567 4.420 -0.032 0.000 0.276 129 P C 0.102 177.380 177.300 -0.037 0.000 1.244 129 P CA -0.724 62.342 63.100 -0.058 0.000 0.801 129 P CB 1.054 32.744 31.700 -0.016 0.000 1.006 130 V N -0.245 119.664 119.914 -0.008 0.000 2.453 130 V HA -0.415 3.702 4.120 -0.005 0.000 0.252 130 V C 1.473 177.574 176.094 0.013 0.000 1.068 130 V CA 2.492 64.793 62.300 0.002 0.000 1.070 130 V CB -0.277 31.551 31.823 0.008 0.000 0.664 130 V HN 0.389 8.579 8.190 -0.001 0.000 0.461 131 E N -2.227 117.992 120.200 0.031 0.000 2.113 131 E HA -0.268 4.115 4.350 0.055 0.000 0.210 131 E C 0.634 177.264 176.600 0.050 0.000 1.040 131 E CA 2.607 59.042 56.400 0.058 0.000 0.847 131 E CB 0.051 29.820 29.700 0.116 0.000 0.755 131 E HN 0.244 8.601 8.360 0.034 0.023 0.459 132 T N -5.352 109.217 114.554 0.025 0.000 3.111 132 T HA 0.066 4.445 4.350 0.047 0.000 0.236 132 T C 0.747 175.443 174.700 -0.006 0.000 0.984 132 T CA 0.239 62.350 62.100 0.018 0.000 1.195 132 T CB 1.311 70.166 68.868 -0.022 0.000 0.929 132 T HN -0.537 7.696 8.240 -0.004 0.005 0.431 133 Q N 3.566 123.347 119.800 -0.031 0.000 2.368 133 Q HA -0.416 3.900 4.340 -0.040 0.000 0.352 133 Q C -0.031 175.960 176.000 -0.015 0.000 1.301 133 Q CA 1.542 57.329 55.803 -0.026 0.000 1.059 133 Q CB -1.468 27.260 28.738 -0.016 0.000 1.281 133 Q HN -0.021 8.217 8.270 -0.054 0.000 0.406 134 G N -3.911 104.880 108.800 -0.015 0.000 3.134 134 G HA2 -0.315 3.640 3.960 -0.008 0.000 0.195 134 G HA3 -0.315 3.643 3.960 -0.003 0.000 0.195 134 G C -0.655 174.246 174.900 0.001 0.000 1.054 134 G CA -0.451 44.645 45.100 -0.006 0.000 0.828 134 G HN 0.007 8.275 8.290 -0.024 0.008 0.462 135 I N 5.649 126.224 120.570 0.008 0.000 2.845 135 I HA -0.224 3.959 4.170 0.022 0.000 0.290 135 I C -1.545 174.587 176.117 0.026 0.000 1.202 135 I CA 0.940 62.255 61.300 0.023 0.000 1.406 135 I CB -1.203 36.822 38.000 0.042 0.000 1.383 135 I HN 0.052 8.144 8.210 0.006 0.122 0.549 136 K N 4.252 124.668 120.400 0.026 0.000 3.333 136 K HA 0.197 4.550 4.320 0.055 0.000 0.173 136 K C -1.950 174.665 176.600 0.024 0.000 1.138 136 K CA -0.460 55.848 56.287 0.034 0.000 0.771 136 K CB 0.463 32.978 32.500 0.024 0.000 0.982 136 K HN -0.124 8.137 8.250 0.020 0.000 0.572 137 T N 2.472 117.042 114.554 0.027 0.000 3.089 137 T HA 0.315 4.927 4.350 -0.011 -0.268 0.340 137 T C -1.270 173.442 174.700 0.021 0.000 1.008 137 T CA -0.810 61.291 62.100 0.001 0.000 1.096 137 T CB 1.442 70.296 68.868 -0.023 0.000 1.024 137 T HN -0.253 8.013 8.240 0.043 0.000 0.477 138 L N 7.623 128.878 121.223 0.054 0.000 2.415 138 L HA 0.060 4.456 4.340 0.092 0.000 0.269 138 L C -0.850 176.044 176.870 0.040 0.000 1.244 138 L CA -0.431 54.471 54.840 0.103 0.000 1.113 138 L CB -0.590 41.617 42.059 0.246 0.000 1.352 138 L HN 0.275 8.540 8.230 0.060 0.000 0.433 139 T N 6.624 121.187 114.554 0.015 0.000 2.779 139 T HA -0.044 4.431 4.350 -0.037 -0.146 0.296 139 T C -1.854 172.860 174.700 0.024 0.000 0.938 139 T CA 0.769 62.869 62.100 0.000 0.000 1.119 139 T CB 0.678 69.548 68.868 0.004 0.000 0.891 139 T HN 0.248 8.461 8.240 0.023 0.041 0.526 140 L N 9.530 130.787 121.223 0.057 0.000 2.270 140 L HA 0.347 4.866 4.340 -0.006 -0.182 0.286 140 L C -1.604 175.311 176.870 0.075 0.000 1.059 140 L CA -1.184 53.681 54.840 0.042 0.000 0.839 140 L CB 1.283 43.370 42.059 0.047 0.000 1.221 140 L HN 0.270 8.446 8.230 0.087 0.105 0.431 141 S N 7.928 123.665 115.700 0.061 0.000 2.416 141 S HA 0.164 4.875 4.470 0.109 -0.176 0.302 141 S C -0.873 173.805 174.600 0.129 0.000 1.120 141 S CA -0.749 57.505 58.200 0.089 0.000 1.067 141 S CB -0.043 63.191 63.200 0.056 0.000 1.057 141 S HN 0.747 8.986 8.310 0.042 0.096 0.518 142 Y N 9.544 129.930 120.300 0.144 0.000 2.304 142 Y HA 0.175 4.897 4.550 0.286 0.000 0.328 142 Y C -0.610 175.387 175.900 0.162 0.000 1.123 142 Y CA -0.920 57.315 58.100 0.226 0.000 1.218 142 Y CB 2.174 40.807 38.460 0.288 0.000 1.207 142 Y HN 0.942 9.284 8.280 0.292 0.113 0.495 143 T N 9.402 124.218 114.554 0.437 0.000 3.155 143 T HA 0.183 4.538 4.350 0.010 0.000 0.384 143 T C -1.245 173.553 174.700 0.163 0.000 1.351 143 T CA -0.841 61.281 62.100 0.036 0.000 1.198 143 T CB 0.047 68.655 68.868 -0.435 0.000 1.106 143 T HN 0.931 9.526 8.240 0.592 0.000 0.564 144 F N 8.988 128.904 119.950 -0.057 0.000 2.613 144 F HA -0.113 4.321 4.527 -0.155 0.000 0.341 144 F C -1.626 174.185 175.800 0.019 0.000 1.288 144 F CA -0.330 57.591 58.000 -0.131 0.000 1.103 144 F CB -1.201 37.622 39.000 -0.296 0.000 1.423 144 F HN 0.816 9.250 8.300 0.401 0.107 0.651 145 Y N -0.252 119.998 120.300 -0.084 0.000 2.810 145 Y HA 0.558 5.040 4.550 -0.113 0.000 0.272 145 Y C -2.061 173.743 175.900 -0.159 0.000 0.938 145 Y CA -4.906 53.134 58.100 -0.100 0.000 1.129 145 Y CB -1.717 36.730 38.460 -0.021 0.000 1.192 145 Y HN -0.361 8.130 8.280 0.352 0.000 0.630 146 P HA -0.019 4.234 4.420 -0.278 0.000 0.200 146 P C -0.629 176.523 177.300 -0.247 0.000 1.198 146 P CA 0.823 63.767 63.100 -0.260 0.000 0.892 146 P CB 1.181 32.697 31.700 -0.307 0.000 0.724 147 R N -1.419 118.942 120.500 -0.233 0.000 2.522 147 R HA 0.276 4.521 4.340 -0.159 0.000 0.283 147 R C -2.164 174.040 176.300 -0.160 0.000 1.074 147 R CA -0.483 55.511 56.100 -0.176 0.000 0.925 147 R CB 3.166 33.375 30.300 -0.152 0.000 1.205 147 R HN -0.210 7.892 8.270 -0.281 0.000 0.436 148 E N 5.441 125.572 120.200 -0.114 0.000 2.179 148 E HA 0.349 4.646 4.350 -0.089 0.000 0.275 148 E C -1.130 175.443 176.600 -0.045 0.000 0.945 148 E CA -3.194 53.159 56.400 -0.077 0.000 0.792 148 E CB 1.974 31.641 29.700 -0.055 0.000 1.125 148 E HN 0.347 8.646 8.360 -0.102 0.000 0.397 149 P HA 0.092 4.501 4.420 -0.019 0.000 0.211 149 P C -0.450 176.849 177.300 -0.002 0.000 1.191 149 P CA 1.094 64.188 63.100 -0.009 0.000 0.909 149 P CB 0.533 32.236 31.700 0.005 0.000 0.770 150 S N -2.701 113.007 115.700 0.012 0.000 2.305 150 S HA 0.209 4.790 4.470 0.013 -0.104 0.208 150 S C -1.012 173.606 174.600 0.031 0.000 0.797 150 S CA 0.334 58.544 58.200 0.017 0.000 1.007 150 S CB 0.976 64.184 63.200 0.013 0.000 1.334 150 S HN -0.012 8.311 8.310 0.022 0.000 0.380 151 K N 0.000 120.423 120.400 0.039 0.000 2.780 151 K HA 0.000 4.356 4.320 0.061 0.000 0.191 151 K CA 0.000 56.319 56.287 0.054 0.000 0.838 151 K CB 0.000 32.544 32.500 0.074 0.000 1.064 151 K HN 0.000 8.734 8.250 0.032 -0.465 0.543