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 1uap_1_A DATA FIRST_RESID 24 DATA SEQUENCE SPDAPTcPKQ cRRTGTLQSN FcASSLVVTA TVKSMVREPG EGLAVTVSLI DATA SEQUENCE GAYKTGGLDL PSPPTGASLK FYVPcKQcPP MKKGVSYLLM GQVEENRGPV DATA SEQUENCE LPPESFVVLH RPNQDQILTN LSKRKcPSQP V 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 24 S HA 0.000 4.455 4.470 -0.025 0.000 0.327 24 S C 0.000 174.589 174.600 -0.019 0.000 1.055 24 S CA 0.000 58.187 58.200 -0.022 0.000 1.107 24 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 25 P HA 0.141 4.544 4.420 -0.029 0.000 0.214 25 P C -1.492 175.799 177.300 -0.014 0.000 1.807 25 P CA -0.514 62.569 63.100 -0.028 0.000 0.921 25 P CB -1.488 30.187 31.700 -0.042 0.000 1.835 26 D N -1.355 119.042 120.400 -0.004 0.000 2.760 26 D HA 0.079 4.720 4.640 0.001 0.000 0.314 26 D C -0.304 176.003 176.300 0.011 0.000 1.464 26 D CA -0.425 53.576 54.000 0.002 0.000 0.797 26 D CB -0.021 40.778 40.800 -0.001 0.000 1.149 26 D HN -0.293 7.960 8.370 -0.003 0.116 0.455 27 A N 1.014 123.845 122.820 0.018 0.000 2.260 27 A HA 0.326 4.662 4.320 0.026 0.000 0.312 27 A C -1.395 176.207 177.584 0.031 0.000 1.321 27 A CA -2.188 49.867 52.037 0.030 0.000 0.928 27 A CB -0.004 19.026 19.000 0.049 0.000 1.158 27 A HN -0.288 7.793 8.150 0.015 0.079 0.542 28 P HA 0.150 4.581 4.420 0.020 0.000 0.307 28 P C -0.384 176.931 177.300 0.025 0.000 1.306 28 P CA -1.009 62.104 63.100 0.021 0.000 0.742 28 P CB 0.694 32.403 31.700 0.015 0.000 1.349 29 T N 0.606 115.172 114.554 0.020 0.000 2.785 29 T HA -0.205 4.159 4.350 0.022 0.000 0.341 29 T C -0.131 174.578 174.700 0.015 0.000 1.093 29 T CA 1.229 63.339 62.100 0.018 0.000 1.103 29 T CB 0.437 69.312 68.868 0.013 0.000 1.011 29 T HN -0.135 8.115 8.240 0.016 0.000 0.549 30 c N 5.191 123.797 118.600 0.010 0.000 2.482 30 c HA 0.266 4.840 4.570 0.007 0.000 0.378 30 c C -0.694 173.397 174.090 0.002 0.000 1.284 30 c CA -2.728 53.604 56.329 0.004 0.000 1.826 30 c CB -1.261 41.246 42.510 -0.005 0.000 2.473 30 c HN 0.224 8.460 8.230 0.010 0.000 0.562 31 P HA 0.211 4.633 4.420 0.003 0.000 0.275 31 P C -0.931 176.368 177.300 -0.001 0.000 1.266 31 P CA -0.725 62.376 63.100 0.002 0.000 0.793 31 P CB 0.825 32.528 31.700 0.004 0.000 1.074 32 K N -2.456 117.944 120.400 -0.001 0.000 2.366 32 K HA -0.071 4.246 4.320 -0.005 0.000 0.198 32 K C 0.788 177.385 176.600 -0.004 0.000 1.044 32 K CA 0.438 56.723 56.287 -0.004 0.000 0.973 32 K CB 0.079 32.578 32.500 -0.003 0.000 0.767 32 K HN 0.031 8.282 8.250 0.000 0.000 0.475 33 Q N 1.069 120.867 119.800 -0.002 0.000 2.263 33 Q HA -0.159 4.179 4.340 -0.003 0.000 0.289 33 Q C -1.512 174.483 176.000 -0.007 0.000 1.061 33 Q CA 0.940 56.741 55.803 -0.003 0.000 0.927 33 Q CB 0.473 29.211 28.738 0.001 0.000 1.154 33 Q HN -0.438 7.792 8.270 -0.000 0.040 0.378 34 c N 4.775 123.369 118.600 -0.010 0.000 3.465 34 c HA 0.207 4.767 4.570 -0.017 0.000 0.193 34 c C -1.658 172.420 174.090 -0.019 0.000 1.515 34 c CA -0.674 55.646 56.329 -0.016 0.000 1.340 34 c CB -1.701 40.799 42.510 -0.016 0.000 1.928 34 c HN 0.421 8.646 8.230 -0.009 0.000 0.510 35 R N 2.798 123.287 120.500 -0.018 0.000 2.716 35 R HA 0.142 4.462 4.340 -0.032 0.000 0.271 35 R C -2.330 173.957 176.300 -0.022 0.000 1.028 35 R CA -0.293 55.793 56.100 -0.023 0.000 0.883 35 R CB 2.911 33.202 30.300 -0.015 0.000 1.250 35 R HN -0.134 8.129 8.270 -0.013 0.000 0.465 36 R N 1.659 122.136 120.500 -0.038 0.000 2.832 36 R HA 0.328 4.665 4.340 -0.006 0.000 0.271 36 R C -0.872 175.422 176.300 -0.010 0.000 0.996 36 R CA -0.807 55.270 56.100 -0.038 0.000 0.977 36 R CB 1.292 31.515 30.300 -0.129 0.000 1.168 36 R HN 0.338 8.579 8.270 -0.048 0.000 0.482 37 T N 0.432 115.007 114.554 0.035 0.000 2.778 37 T HA 0.191 4.565 4.350 0.040 0.000 0.293 37 T C -0.872 173.897 174.700 0.115 0.000 1.144 37 T CA -1.260 60.874 62.100 0.057 0.000 1.010 37 T CB 2.127 71.023 68.868 0.048 0.000 1.325 37 T HN 0.105 8.383 8.240 0.063 0.000 0.515 38 G N -0.447 108.413 108.800 0.101 0.000 2.804 38 G HA2 -0.204 3.805 3.960 0.082 0.000 0.230 38 G HA3 -0.204 3.829 3.960 0.121 0.000 0.230 38 G C -1.043 173.952 174.900 0.159 0.000 1.386 38 G CA -0.331 44.838 45.100 0.115 0.000 0.875 38 G HN 0.189 8.522 8.290 0.071 0.000 0.557 39 T N -2.925 111.704 114.554 0.125 0.000 2.862 39 T HA 0.125 4.575 4.350 0.166 0.000 0.276 39 T C 1.001 175.756 174.700 0.093 0.000 0.974 39 T CA -1.689 60.484 62.100 0.123 0.000 0.966 39 T CB 2.242 71.142 68.868 0.052 0.000 1.072 39 T HN -0.391 7.902 8.240 0.088 0.000 0.538 40 L N 0.779 122.007 121.223 0.008 0.000 2.027 40 L HA -0.298 3.543 4.340 -0.832 0.000 0.206 40 L C 1.272 177.997 176.870 -0.242 0.000 1.074 40 L CA 3.792 58.444 54.840 -0.312 0.000 0.745 40 L CB -0.105 41.833 42.059 -0.201 0.000 0.898 40 L HN 0.158 8.423 8.230 0.058 0.000 0.433 41 Q N -1.602 118.119 119.800 -0.132 0.000 2.050 41 Q HA -0.423 3.833 4.340 -0.140 0.000 0.202 41 Q C 2.654 178.654 176.000 0.001 0.000 0.980 41 Q CA 3.444 59.193 55.803 -0.089 0.000 0.840 41 Q CB -0.426 28.264 28.738 -0.081 0.000 0.898 41 Q HN 0.030 8.243 8.270 -0.096 0.000 0.424 42 S N -0.205 115.496 115.700 0.002 0.000 2.369 42 S HA -0.468 4.022 4.470 0.033 0.000 0.225 42 S C 1.837 176.457 174.600 0.034 0.000 1.043 42 S CA 4.229 62.446 58.200 0.028 0.000 1.074 42 S CB -0.287 62.937 63.200 0.040 0.000 0.962 42 S HN -0.016 8.291 8.310 -0.006 0.000 0.433 43 N N 0.989 119.693 118.700 0.007 0.000 2.142 43 N HA -0.231 4.534 4.740 0.041 0.000 0.186 43 N C 1.800 177.302 175.510 -0.013 0.000 1.023 43 N CA 3.046 56.097 53.050 0.001 0.000 0.852 43 N CB -0.048 38.444 38.487 0.009 0.000 0.998 43 N HN -0.435 7.935 8.380 -0.016 0.000 0.424 44 F N 3.444 123.268 119.950 -0.211 0.000 2.091 44 F HA -0.255 4.179 4.527 -0.156 0.000 0.299 44 F C 2.574 178.326 175.800 -0.079 0.000 1.103 44 F CA 4.120 62.021 58.000 -0.165 0.000 1.228 44 F CB 0.084 38.961 39.000 -0.204 0.000 0.984 44 F HN 0.211 8.506 8.300 -0.008 0.000 0.477 45 c N -2.877 115.822 118.600 0.164 0.000 2.448 45 c HA -0.163 4.435 4.570 0.046 0.000 0.280 45 c C 1.319 175.404 174.090 -0.009 0.000 1.398 45 c CA 1.593 57.968 56.329 0.076 0.000 1.774 45 c CB -2.203 40.377 42.510 0.117 0.000 1.888 45 c HN -0.154 8.206 8.230 0.217 0.000 0.519 46 A N -0.096 122.720 122.820 -0.006 0.000 1.874 46 A HA 0.021 4.338 4.320 -0.004 0.000 0.214 46 A C 0.562 178.124 177.584 -0.037 0.000 1.189 46 A CA 1.608 53.640 52.037 -0.009 0.000 0.615 46 A CB 0.151 19.161 19.000 0.016 0.000 0.830 46 A HN -0.455 7.561 8.150 0.013 0.143 0.443 47 S N -1.369 114.294 115.700 -0.062 0.000 2.537 47 S HA -0.170 4.326 4.470 -0.029 -0.043 0.286 47 S C -0.147 174.382 174.600 -0.117 0.000 1.299 47 S CA -0.098 58.059 58.200 -0.072 0.000 1.067 47 S CB 0.362 63.519 63.200 -0.071 0.000 0.864 47 S HN -0.224 8.050 8.310 -0.060 0.000 0.494 48 S N 2.200 117.856 115.700 -0.074 0.000 2.562 48 S HA 0.038 4.451 4.470 -0.095 0.000 0.221 48 S C -1.379 173.175 174.600 -0.078 0.000 0.975 48 S CA 1.306 59.459 58.200 -0.078 0.000 0.918 48 S CB 0.525 63.695 63.200 -0.050 0.000 0.772 48 S HN 0.044 8.328 8.310 -0.043 0.000 0.531 49 L N -0.321 120.867 121.223 -0.060 0.000 2.406 49 L HA 0.614 5.096 4.340 -0.019 -0.153 0.272 49 L C -2.654 174.219 176.870 0.006 0.000 0.980 49 L CA -0.629 54.207 54.840 -0.008 0.000 0.831 49 L CB 3.789 45.874 42.059 0.043 0.000 1.253 49 L HN -0.549 7.589 8.230 -0.054 0.060 0.406 50 V N 7.817 127.739 119.914 0.014 0.000 2.524 50 V HA 0.707 5.076 4.120 0.115 -0.180 0.297 50 V C -1.582 174.670 176.094 0.264 0.000 1.035 50 V CA -1.519 60.839 62.300 0.097 0.000 0.867 50 V CB 1.781 33.537 31.823 -0.112 0.000 1.004 50 V HN 0.847 8.941 8.190 0.010 0.102 0.426 51 V N 0.983 121.049 119.914 0.255 0.000 3.202 51 V HA 0.547 4.698 4.120 -0.048 -0.060 0.306 51 V C -2.516 173.654 176.094 0.126 0.000 1.283 51 V CA -2.361 60.008 62.300 0.115 0.000 1.065 51 V CB 3.353 35.209 31.823 0.056 0.000 1.079 51 V HN 0.839 9.161 8.190 0.221 0.000 0.448 52 T N -2.760 111.785 114.554 -0.016 0.000 2.861 52 T HA 0.762 5.219 4.350 -0.064 -0.145 0.287 52 T C -1.251 173.404 174.700 -0.074 0.000 1.003 52 T CA -2.152 59.890 62.100 -0.097 0.000 0.977 52 T CB 2.626 71.266 68.868 -0.380 0.000 0.996 52 T HN 0.509 8.565 8.240 -0.118 0.114 0.448 53 A N 1.465 124.272 122.820 -0.021 0.000 2.557 53 A HA 0.351 4.766 4.320 0.026 -0.079 0.292 53 A C -2.698 174.932 177.584 0.076 0.000 1.139 53 A CA -0.090 51.947 52.037 -0.000 0.000 0.665 53 A CB 3.367 22.296 19.000 -0.118 0.000 1.285 53 A HN 0.849 9.010 8.150 0.018 0.000 0.433 54 T N 0.860 115.452 114.554 0.063 0.000 2.824 54 T HA 0.479 5.093 4.350 0.120 -0.192 0.282 54 T C -0.378 174.361 174.700 0.066 0.000 0.993 54 T CA -0.381 61.768 62.100 0.082 0.000 0.967 54 T CB 1.850 70.753 68.868 0.058 0.000 0.960 54 T HN -0.050 8.211 8.240 0.036 0.000 0.441 55 V N 8.059 128.031 119.914 0.097 0.000 2.415 55 V HA -0.202 4.083 4.120 0.038 -0.143 0.267 55 V C 0.449 176.575 176.094 0.053 0.000 1.042 55 V CA 1.035 63.375 62.300 0.067 0.000 1.000 55 V CB -0.387 31.485 31.823 0.082 0.000 1.015 55 V HN 0.711 8.994 8.190 0.154 0.000 0.478 56 K N 8.376 128.800 120.400 0.041 0.000 2.021 56 K HA -0.155 4.186 4.320 0.035 0.000 0.205 56 K C -0.021 176.599 176.600 0.033 0.000 1.047 56 K CA 1.184 57.492 56.287 0.036 0.000 0.943 56 K CB 0.496 33.018 32.500 0.036 0.000 0.725 56 K HN 0.824 8.990 8.250 0.040 0.108 0.439 57 S N -3.497 112.223 115.700 0.033 0.000 2.685 57 S HA 0.222 4.706 4.470 0.024 0.000 0.282 57 S C -2.194 172.420 174.600 0.024 0.000 1.159 57 S CA -0.743 57.474 58.200 0.027 0.000 0.833 57 S CB 3.704 66.920 63.200 0.027 0.000 1.151 57 S HN -0.589 7.743 8.310 0.037 0.000 0.485 58 M N 1.021 120.630 119.600 0.016 0.000 2.326 58 M HA 0.583 5.260 4.480 0.008 -0.192 0.292 58 M C -1.387 174.917 176.300 0.006 0.000 1.081 58 M CA -0.280 55.023 55.300 0.006 0.000 0.919 58 M CB 3.609 36.205 32.600 -0.006 0.000 1.634 58 M HN 0.063 8.362 8.290 0.016 0.000 0.451 59 V N 2.303 122.219 119.914 0.004 0.000 2.841 59 V HA 0.410 4.533 4.120 0.005 0.000 0.310 59 V C -1.472 174.618 176.094 -0.006 0.000 1.090 59 V CA -1.902 60.402 62.300 0.006 0.000 0.930 59 V CB 3.997 35.833 31.823 0.021 0.000 1.014 59 V HN 0.821 9.012 8.190 0.001 0.000 0.425 60 R N 4.157 124.653 120.500 -0.007 0.000 2.641 60 R HA -0.089 4.229 4.340 -0.036 0.000 0.269 60 R C -0.283 176.014 176.300 -0.006 0.000 1.074 60 R CA 0.951 57.040 56.100 -0.017 0.000 1.133 60 R CB 0.616 30.910 30.300 -0.010 0.000 1.029 60 R HN 0.350 8.620 8.270 0.000 0.000 0.488 61 E N 1.536 121.722 120.200 -0.023 0.000 2.431 61 E HA 0.402 4.792 4.350 0.067 0.000 0.268 61 E C -2.186 174.432 176.600 0.029 0.000 0.953 61 E CA -2.804 53.606 56.400 0.017 0.000 0.810 61 E CB 0.874 30.534 29.700 -0.068 0.000 1.369 61 E HN -0.429 7.900 8.360 -0.052 0.000 0.440 62 P HA -0.033 4.422 4.420 0.058 0.000 0.270 62 P C -0.036 177.300 177.300 0.061 0.000 1.227 62 P CA 0.095 63.249 63.100 0.091 0.000 0.788 62 P CB 0.524 32.305 31.700 0.135 0.000 0.926 63 G N 2.724 111.550 108.800 0.043 0.000 2.582 63 G HA2 -0.372 3.601 3.960 0.022 0.000 0.288 63 G HA3 -0.372 3.610 3.960 0.037 0.000 0.288 63 G C -0.100 174.799 174.900 -0.001 0.000 1.247 63 G CA 0.863 45.978 45.100 0.025 0.000 0.972 63 G HN 0.235 8.549 8.290 0.041 0.000 0.557 64 E N 5.618 125.810 120.200 -0.012 0.000 2.403 64 E HA 0.034 4.368 4.350 -0.027 0.000 0.187 64 E C -0.350 176.210 176.600 -0.067 0.000 1.073 64 E CA -0.828 55.554 56.400 -0.031 0.000 0.888 64 E CB -0.081 29.606 29.700 -0.022 0.000 1.035 64 E HN 0.254 8.613 8.360 -0.003 0.000 0.471 65 G N -0.929 107.811 108.800 -0.099 0.000 2.562 65 G HA2 0.543 4.468 3.960 -0.231 0.000 0.275 65 G HA3 0.543 4.374 3.960 -0.326 -0.067 0.275 65 G C -2.005 172.777 174.900 -0.196 0.000 1.196 65 G CA -0.499 44.470 45.100 -0.220 0.000 0.908 65 G HN -0.330 7.807 8.290 -0.063 0.115 0.524 66 L N -1.044 120.021 121.223 -0.264 0.000 2.549 66 L HA 0.462 4.826 4.340 -0.123 -0.098 0.259 66 L C -3.157 173.594 176.870 -0.198 0.000 0.934 66 L CA -0.150 54.587 54.840 -0.171 0.000 0.865 66 L CB 4.172 46.160 42.059 -0.118 0.000 1.352 66 L HN 0.701 8.697 8.230 -0.390 0.000 0.410 67 A N 4.285 127.045 122.820 -0.100 0.000 2.325 67 A HA 0.905 5.383 4.320 -0.039 -0.181 0.333 67 A C -1.718 175.872 177.584 0.011 0.000 1.155 67 A CA -2.541 49.480 52.037 -0.025 0.000 0.814 67 A CB 3.236 22.263 19.000 0.045 0.000 1.206 67 A HN 1.101 9.214 8.150 -0.062 0.000 0.482 68 V N 3.255 123.205 119.914 0.060 0.000 2.409 68 V HA 0.396 4.657 4.120 0.024 -0.126 0.291 68 V C -0.711 175.445 176.094 0.104 0.000 1.020 68 V CA -1.741 60.591 62.300 0.054 0.000 0.848 68 V CB 2.417 34.255 31.823 0.026 0.000 0.990 68 V HN 0.481 8.736 8.190 0.109 0.000 0.430 69 T N 10.120 124.719 114.554 0.075 0.000 2.817 69 T HA 0.499 5.076 4.350 0.124 -0.152 0.293 69 T C -0.405 174.337 174.700 0.070 0.000 0.964 69 T CA 0.793 62.945 62.100 0.087 0.000 1.085 69 T CB 0.364 69.270 68.868 0.064 0.000 0.921 69 T HN 0.655 8.806 8.240 0.050 0.120 0.502 70 V N 1.135 121.099 119.914 0.084 0.000 3.167 70 V HA 0.931 5.240 4.120 0.029 -0.172 0.310 70 V C -1.338 174.788 176.094 0.053 0.000 1.207 70 V CA -3.142 59.182 62.300 0.041 0.000 1.059 70 V CB 3.967 35.765 31.823 -0.041 0.000 1.079 70 V HN 0.862 9.128 8.190 0.127 0.000 0.446 71 S N 0.246 115.966 115.700 0.034 0.000 2.835 71 S HA 0.251 4.854 4.470 0.046 -0.105 0.248 71 S C -0.652 173.965 174.600 0.029 0.000 1.070 71 S CA -0.977 57.245 58.200 0.037 0.000 1.090 71 S CB 0.179 63.399 63.200 0.032 0.000 0.978 71 S HN -0.062 8.260 8.310 0.019 0.000 0.510 72 L N -0.222 121.015 121.223 0.023 0.000 3.677 72 L HA -0.384 3.949 4.340 -0.012 0.000 0.593 72 L C -0.643 176.227 176.870 0.000 0.000 1.057 72 L CA 0.836 55.681 54.840 0.008 0.000 0.993 72 L CB -2.065 40.007 42.059 0.022 0.000 1.143 72 L HN -0.044 8.211 8.230 0.041 0.000 0.745 73 I N -2.136 118.438 120.570 0.006 0.000 2.500 73 I HA -0.124 4.070 4.170 0.041 0.000 0.252 73 I C 0.772 176.894 176.117 0.008 0.000 1.142 73 I CA 0.303 61.629 61.300 0.042 0.000 1.451 73 I CB 0.034 38.108 38.000 0.123 0.000 1.093 73 I HN 0.053 8.258 8.210 -0.009 0.000 0.430 74 G N -3.321 105.430 108.800 -0.083 0.000 2.646 74 G HA2 0.143 3.990 3.960 -0.188 0.000 0.291 74 G HA3 0.143 3.951 3.960 -0.253 0.000 0.291 74 G C -3.294 171.353 174.900 -0.422 0.000 1.445 74 G CA 0.225 45.184 45.100 -0.236 0.000 0.814 74 G HN -0.379 7.773 8.290 -0.090 0.084 0.495 75 A N -0.347 122.086 122.820 -0.646 0.000 2.549 75 A HA 0.545 4.568 4.320 -0.496 0.000 0.297 75 A C -1.867 175.254 177.584 -0.772 0.000 1.061 75 A CA -0.216 51.476 52.037 -0.575 0.000 0.690 75 A CB 2.757 21.629 19.000 -0.214 0.000 1.287 75 A HN -0.024 7.766 8.150 -0.599 0.000 0.402 76 Y N -0.818 119.518 120.300 0.060 0.000 2.731 76 Y HA 0.203 4.815 4.550 0.104 0.000 0.269 76 Y C -0.518 175.412 175.900 0.050 0.000 1.156 76 Y CA 0.392 58.555 58.100 0.105 0.000 1.191 76 Y CB 3.626 42.233 38.460 0.244 0.000 1.382 76 Y HN 0.607 8.815 8.280 -0.121 0.000 0.477 77 K N 0.712 121.167 120.400 0.091 0.000 2.565 77 K HA 0.437 4.760 4.320 0.005 0.000 0.249 77 K C -2.191 174.396 176.600 -0.021 0.000 0.958 77 K CA -0.124 56.151 56.287 -0.019 0.000 0.806 77 K CB 2.593 34.984 32.500 -0.181 0.000 1.194 77 K HN -0.305 8.005 8.250 0.100 0.000 0.434 78 T N 3.853 118.396 114.554 -0.017 0.000 3.839 78 T HA 0.312 4.654 4.350 -0.013 0.000 0.230 78 T C 0.409 175.096 174.700 -0.022 0.000 1.095 78 T CA -0.646 61.446 62.100 -0.014 0.000 1.470 78 T CB 0.037 68.902 68.868 -0.005 0.000 0.881 78 T HN 0.183 8.415 8.240 -0.013 0.000 0.637 79 G N 0.649 109.430 108.800 -0.031 0.000 3.414 79 G HA2 0.062 4.008 3.960 -0.022 0.000 0.258 79 G HA3 0.062 4.002 3.960 -0.032 0.000 0.258 79 G C -0.882 173.999 174.900 -0.032 0.000 1.348 79 G CA 0.064 45.147 45.100 -0.029 0.000 1.319 79 G HN 0.070 8.336 8.290 -0.040 0.000 0.555 80 G N -0.876 107.903 108.800 -0.034 0.000 3.462 80 G HA2 0.081 4.186 3.960 -0.035 0.000 0.168 80 G HA3 0.081 4.012 3.960 -0.047 0.000 0.168 80 G C -2.006 172.869 174.900 -0.041 0.000 1.220 80 G CA 0.339 45.415 45.100 -0.040 0.000 0.862 80 G HN -0.441 7.713 8.290 -0.032 0.117 0.812 81 L N 1.344 122.545 121.223 -0.036 0.000 2.282 81 L HA 0.239 4.556 4.340 -0.039 0.000 0.288 81 L C -0.693 176.164 176.870 -0.021 0.000 1.033 81 L CA -0.846 53.975 54.840 -0.032 0.000 0.807 81 L CB 1.329 43.371 42.059 -0.027 0.000 1.209 81 L HN -0.837 7.375 8.230 -0.031 0.000 0.423 82 D N 4.822 125.210 120.400 -0.020 0.000 2.713 82 D HA -0.031 4.601 4.640 -0.013 0.000 0.229 82 D C -0.705 175.589 176.300 -0.010 0.000 1.136 82 D CA -0.602 53.389 54.000 -0.015 0.000 1.010 82 D CB -1.595 39.196 40.800 -0.015 0.000 1.084 82 D HN 0.261 8.617 8.370 -0.024 0.000 0.495 83 L N 1.307 122.526 121.223 -0.008 0.000 2.499 83 L HA -0.083 4.257 4.340 -0.001 0.000 0.281 83 L C -0.658 176.210 176.870 -0.003 0.000 1.234 83 L CA -0.887 53.951 54.840 -0.003 0.000 0.839 83 L CB -0.544 41.514 42.059 -0.003 0.000 1.104 83 L HN -0.605 7.572 8.230 -0.009 0.048 0.500 84 P HA 0.123 4.543 4.420 -0.001 0.000 0.272 84 P C -0.532 176.768 177.300 -0.001 0.000 1.254 84 P CA -0.747 62.353 63.100 -0.000 0.000 0.795 84 P CB 0.842 32.544 31.700 0.002 0.000 1.022 85 S N -0.717 114.983 115.700 -0.000 0.000 2.365 85 S HA -0.154 4.316 4.470 -0.001 0.000 0.221 85 S C -0.950 173.650 174.600 -0.000 0.000 1.037 85 S CA 2.249 60.449 58.200 -0.000 0.000 1.060 85 S CB -0.975 62.225 63.200 0.000 0.000 0.974 85 S HN 0.116 8.426 8.310 0.000 0.000 0.427 86 P HA 0.234 4.654 4.420 0.000 0.000 0.271 86 P C -2.263 175.036 177.300 -0.001 0.000 1.216 86 P CA -1.537 61.563 63.100 0.000 0.000 0.771 86 P CB 0.027 31.729 31.700 0.002 0.000 0.864 87 P HA -0.054 4.360 4.420 -0.010 0.000 0.323 87 P C -0.762 176.532 177.300 -0.010 0.000 1.319 87 P CA -0.577 62.517 63.100 -0.010 0.000 0.741 87 P CB 0.464 32.155 31.700 -0.015 0.000 1.545 88 T N -0.644 113.898 114.554 -0.020 0.000 2.781 88 T HA -0.282 4.058 4.350 -0.017 0.000 0.270 88 T C 0.324 175.021 174.700 -0.006 0.000 1.022 88 T CA 2.479 64.566 62.100 -0.021 0.000 1.144 88 T CB -0.200 68.639 68.868 -0.048 0.000 1.039 88 T HN -0.074 8.147 8.240 -0.031 0.000 0.494 89 G N 1.282 110.084 108.800 0.003 0.000 2.223 89 G HA2 -0.167 3.801 3.960 0.012 0.000 0.200 89 G HA3 -0.167 3.798 3.960 0.008 0.000 0.200 89 G C -2.201 172.708 174.900 0.016 0.000 1.061 89 G CA -0.166 44.940 45.100 0.010 0.000 0.790 89 G HN 0.204 8.497 8.290 0.005 0.000 0.498 90 A N -0.779 122.054 122.820 0.022 0.000 2.485 90 A HA 0.282 4.617 4.320 0.025 0.000 0.292 90 A C -2.005 175.605 177.584 0.043 0.000 1.147 90 A CA -1.203 50.851 52.037 0.029 0.000 0.750 90 A CB 2.294 21.309 19.000 0.026 0.000 1.331 90 A HN -0.639 7.524 8.150 0.023 0.000 0.419 91 S N -0.596 115.133 115.700 0.048 0.000 2.565 91 S HA 0.600 5.265 4.470 0.070 -0.153 0.290 91 S C -0.978 173.675 174.600 0.089 0.000 1.150 91 S CA -1.059 57.179 58.200 0.065 0.000 1.058 91 S CB 1.634 64.865 63.200 0.052 0.000 1.032 91 S HN 0.032 8.365 8.310 0.039 0.000 0.510 92 L N 1.424 122.728 121.223 0.135 0.000 2.502 92 L HA 0.364 4.770 4.340 0.109 0.000 0.253 92 L C -2.058 174.939 176.870 0.212 0.000 1.070 92 L CA -0.488 54.458 54.840 0.177 0.000 0.871 92 L CB 4.253 46.497 42.059 0.308 0.000 1.487 92 L HN 0.185 8.496 8.230 0.135 0.000 0.408 93 K N -0.127 120.387 120.400 0.190 0.000 2.502 93 K HA 0.517 5.166 4.320 0.223 -0.196 0.254 93 K C -0.934 175.790 176.600 0.206 0.000 0.947 93 K CA -0.905 55.500 56.287 0.196 0.000 0.834 93 K CB 1.745 34.316 32.500 0.118 0.000 1.112 93 K HN 0.155 8.471 8.250 0.110 0.000 0.427 94 F N 4.091 124.071 119.950 0.050 0.000 2.424 94 F HA 0.053 4.798 4.527 0.078 -0.171 0.356 94 F C -0.036 175.810 175.800 0.076 0.000 1.110 94 F CA -1.907 56.129 58.000 0.060 0.000 1.161 94 F CB 0.831 39.849 39.000 0.031 0.000 1.115 94 F HN 0.885 9.355 8.300 0.459 0.105 0.507 95 Y N 6.824 127.118 120.300 -0.009 0.000 2.531 95 Y HA -0.098 4.461 4.550 0.016 0.000 0.347 95 Y C -1.887 174.027 175.900 0.023 0.000 1.024 95 Y CA 0.398 58.496 58.100 -0.002 0.000 1.306 95 Y CB 0.173 38.606 38.460 -0.045 0.000 1.149 95 Y HN 0.242 8.580 8.280 0.097 0.000 0.527 96 V N 8.307 128.034 119.914 -0.312 0.000 2.328 96 V HA 0.511 4.794 4.120 -0.075 -0.208 0.278 96 V C -1.452 174.411 176.094 -0.384 0.000 1.021 96 V CA -4.501 57.673 62.300 -0.210 0.000 0.838 96 V CB 0.502 32.252 31.823 -0.121 0.000 0.999 96 V HN 0.798 8.740 8.190 -0.414 0.000 0.447 97 P HA 0.109 4.341 4.420 -0.314 0.000 0.245 97 P C -1.594 175.646 177.300 -0.101 0.000 1.212 97 P CA 0.432 63.434 63.100 -0.163 0.000 0.774 97 P CB 0.237 31.968 31.700 0.051 0.000 0.999 98 c N -3.866 114.676 118.600 -0.095 0.000 2.383 98 c HA 0.347 4.978 4.570 -0.057 -0.095 0.330 98 c C 0.950 174.995 174.090 -0.076 0.000 1.168 98 c CA -1.251 55.039 56.329 -0.065 0.000 1.374 98 c CB 1.491 43.979 42.510 -0.037 0.000 2.014 98 c HN -0.370 7.714 8.230 -0.111 0.080 0.439 99 K N 6.840 127.196 120.400 -0.073 0.000 2.486 99 K HA -0.224 4.047 4.320 -0.080 0.000 0.194 99 K C 0.358 176.926 176.600 -0.053 0.000 1.033 99 K CA 1.998 58.244 56.287 -0.068 0.000 1.004 99 K CB -0.139 32.325 32.500 -0.061 0.000 0.798 99 K HN 0.561 8.769 8.250 -0.071 0.000 0.495 100 Q N -1.617 118.157 119.800 -0.044 0.000 2.033 100 Q HA 0.030 4.351 4.340 -0.032 0.000 0.196 100 Q C -0.084 175.892 176.000 -0.039 0.000 0.970 100 Q CA 1.809 57.591 55.803 -0.035 0.000 0.828 100 Q CB 0.686 29.408 28.738 -0.027 0.000 0.895 100 Q HN 0.225 8.387 8.270 -0.044 0.081 0.440 101 c N -3.918 114.658 118.600 -0.041 0.000 3.318 101 c HA 0.403 5.004 4.570 -0.053 -0.062 0.322 101 c C -2.377 171.688 174.090 -0.042 0.000 1.398 101 c CA -2.462 53.841 56.329 -0.043 0.000 1.339 101 c CB 1.624 44.114 42.510 -0.033 0.000 1.668 101 c HN -0.438 7.768 8.230 -0.041 0.000 0.462 102 P HA 0.137 4.527 4.420 -0.050 0.000 0.269 102 P C -2.380 174.868 177.300 -0.086 0.000 1.215 102 P CA -0.973 62.093 63.100 -0.055 0.000 0.780 102 P CB -0.451 31.223 31.700 -0.044 0.000 0.898 103 P HA -0.003 4.367 4.420 -0.083 0.000 0.271 103 P C -1.212 175.977 177.300 -0.185 0.000 1.216 103 P CA 0.079 63.128 63.100 -0.084 0.000 0.771 103 P CB 1.034 32.718 31.700 -0.027 0.000 0.864 104 M N 0.836 120.280 119.600 -0.260 0.000 2.755 104 M HA 0.158 3.950 4.480 -1.146 0.000 0.273 104 M C -2.235 173.944 176.300 -0.201 0.000 1.278 104 M CA -0.355 54.579 55.300 -0.611 0.000 0.819 104 M CB 3.035 35.218 32.600 -0.694 0.000 1.694 104 M HN -0.103 8.092 8.290 -0.159 0.000 0.460 105 K N 0.912 121.282 120.400 -0.050 0.000 2.502 105 K HA 0.312 4.652 4.320 0.034 0.000 0.257 105 K C -1.384 175.290 176.600 0.122 0.000 0.938 105 K CA -1.898 54.453 56.287 0.107 0.000 0.819 105 K CB 3.053 35.669 32.500 0.193 0.000 1.333 105 K HN -0.073 8.040 8.250 -0.228 0.000 0.434 106 K N 1.810 122.249 120.400 0.066 0.000 2.401 106 K HA -0.262 4.091 4.320 0.055 0.000 0.278 106 K C 0.839 177.484 176.600 0.075 0.000 1.018 106 K CA 1.484 57.806 56.287 0.057 0.000 0.981 106 K CB 0.246 32.766 32.500 0.032 0.000 0.933 106 K HN 0.322 8.600 8.250 0.046 0.000 0.477 107 G N 5.550 114.394 108.800 0.072 0.000 2.198 107 G HA2 -0.430 3.643 3.960 0.048 0.000 0.257 107 G HA3 -0.430 3.555 3.960 0.042 0.000 0.257 107 G C -1.277 173.660 174.900 0.061 0.000 1.042 107 G CA 0.555 45.689 45.100 0.057 0.000 0.791 107 G HN 0.364 8.593 8.290 0.069 0.103 0.502 108 V N -3.101 116.876 119.914 0.105 0.000 3.159 108 V HA 0.217 4.328 4.120 -0.015 0.000 0.308 108 V C -1.464 174.653 176.094 0.037 0.000 1.190 108 V CA -2.229 60.095 62.300 0.040 0.000 1.037 108 V CB 4.128 35.978 31.823 0.044 0.000 1.060 108 V HN -0.830 7.455 8.190 0.157 0.000 0.437 109 S N 1.637 117.256 115.700 -0.136 0.000 2.508 109 S HA 0.683 5.373 4.470 0.082 -0.171 0.284 109 S C -0.354 174.077 174.600 -0.282 0.000 1.192 109 S CA -0.005 58.158 58.200 -0.061 0.000 1.070 109 S CB 1.616 64.807 63.200 -0.016 0.000 1.004 109 S HN 0.199 8.384 8.310 -0.209 0.000 0.493 110 Y N 1.832 122.187 120.300 0.092 0.000 2.638 110 Y HA 0.387 5.186 4.550 0.097 -0.190 0.339 110 Y C -1.938 173.980 175.900 0.031 0.000 1.084 110 Y CA -0.821 57.319 58.100 0.066 0.000 1.068 110 Y CB 4.938 43.402 38.460 0.008 0.000 1.294 110 Y HN 1.116 9.527 8.280 0.218 0.000 0.480 111 L N 0.528 121.892 121.223 0.234 0.000 2.305 111 L HA 0.600 5.107 4.340 0.067 -0.128 0.284 111 L C -2.621 174.363 176.870 0.189 0.000 1.013 111 L CA -1.045 53.886 54.840 0.151 0.000 0.819 111 L CB 2.396 44.558 42.059 0.171 0.000 1.227 111 L HN 0.618 9.054 8.230 0.343 0.000 0.417 112 L N 6.722 128.014 121.223 0.116 0.000 2.316 112 L HA 0.426 4.846 4.340 0.133 0.000 0.280 112 L C -1.681 175.290 176.870 0.168 0.000 1.006 112 L CA -1.106 53.795 54.840 0.102 0.000 0.836 112 L CB 1.003 43.006 42.059 -0.094 0.000 1.221 112 L HN 1.061 9.242 8.230 0.097 0.107 0.418 113 M N 4.023 123.735 119.600 0.187 0.000 2.078 113 M HA 0.812 5.556 4.480 0.101 -0.203 0.320 113 M C -0.868 175.518 176.300 0.143 0.000 0.969 113 M CA -0.959 54.422 55.300 0.135 0.000 0.929 113 M CB 1.904 34.558 32.600 0.091 0.000 1.504 113 M HN 0.000 8.423 8.290 0.221 0.000 0.419 114 G N 2.512 111.386 108.800 0.123 0.000 2.933 114 G HA2 0.641 4.657 3.960 0.095 0.000 0.203 114 G HA3 0.641 4.689 3.960 0.147 0.000 0.203 114 G C -2.545 172.383 174.900 0.047 0.000 1.170 114 G CA 0.084 45.248 45.100 0.107 0.000 0.880 114 G HN 0.805 9.160 8.290 0.107 0.000 0.573 115 Q N -1.887 117.927 119.800 0.024 0.000 2.683 115 Q HA 0.620 4.947 4.340 -0.022 0.000 0.302 115 Q C -1.296 174.670 176.000 -0.057 0.000 1.042 115 Q CA -1.455 54.338 55.803 -0.016 0.000 0.773 115 Q CB 5.045 33.777 28.738 -0.011 0.000 1.508 115 Q HN 0.043 8.332 8.270 0.031 0.000 0.459 116 V N -0.953 118.920 119.914 -0.067 0.000 2.919 116 V HA 0.245 4.280 4.120 -0.140 0.000 0.316 116 V C -0.944 175.100 176.094 -0.084 0.000 1.077 116 V CA -1.511 60.731 62.300 -0.097 0.000 0.977 116 V CB 2.408 34.180 31.823 -0.084 0.000 1.039 116 V HN 0.327 8.486 8.190 -0.052 0.000 0.441 117 E N 3.132 123.271 120.200 -0.101 0.000 2.220 117 E HA 0.268 4.572 4.350 -0.077 0.000 0.256 117 E C -1.755 174.792 176.600 -0.087 0.000 0.881 117 E CA -1.545 54.799 56.400 -0.093 0.000 0.766 117 E CB 2.848 32.477 29.700 -0.118 0.000 1.187 117 E HN 0.293 8.579 8.360 -0.123 0.000 0.419 118 E N 7.561 127.720 120.200 -0.069 0.000 2.261 118 E HA -0.103 4.211 4.350 -0.060 0.000 0.308 118 E C -0.920 175.646 176.600 -0.058 0.000 1.400 118 E CA 0.491 56.856 56.400 -0.058 0.000 1.542 118 E CB -0.991 28.681 29.700 -0.046 0.000 1.369 118 E HN 0.544 8.867 8.360 -0.062 0.000 0.493 119 N N 0.861 119.520 118.700 -0.069 0.000 2.351 119 N HA -0.021 4.684 4.740 -0.058 0.000 0.327 119 N C -0.042 175.418 175.510 -0.084 0.000 0.832 119 N CA 1.102 54.110 53.050 -0.070 0.000 0.596 119 N CB 0.902 39.345 38.487 -0.074 0.000 2.321 119 N HN 0.196 8.466 8.380 -0.077 0.064 1.009 120 R N -0.115 120.321 120.500 -0.106 0.000 2.521 120 R HA 0.266 4.540 4.340 -0.109 0.000 0.289 120 R C -0.213 176.014 176.300 -0.120 0.000 0.936 120 R CA -0.434 55.590 56.100 -0.126 0.000 1.089 120 R CB 1.657 31.842 30.300 -0.191 0.000 1.348 120 R HN -0.248 7.844 8.270 -0.107 0.114 0.536 121 G N -0.635 108.093 108.800 -0.120 0.000 2.482 121 G HA2 -0.174 3.715 3.960 -0.118 0.000 0.214 121 G HA3 -0.174 3.708 3.960 -0.131 0.000 0.214 121 G C -3.526 171.246 174.900 -0.213 0.000 1.271 121 G CA -0.661 44.355 45.100 -0.141 0.000 0.944 121 G HN -0.044 8.178 8.290 -0.112 0.000 0.568 122 P HA 0.144 4.330 4.420 -0.391 0.000 0.279 122 P C -1.996 175.024 177.300 -0.466 0.000 1.239 122 P CA -0.390 62.361 63.100 -0.582 0.000 0.789 122 P CB 1.041 31.942 31.700 -1.333 0.000 0.933 123 V N 1.238 120.982 119.914 -0.283 0.000 2.823 123 V HA 0.384 4.626 4.120 0.021 -0.109 0.312 123 V C -2.481 173.619 176.094 0.009 0.000 1.072 123 V CA -2.813 59.453 62.300 -0.057 0.000 0.937 123 V CB 4.013 35.833 31.823 -0.005 0.000 1.013 123 V HN 0.405 8.440 8.190 -0.258 0.000 0.430 124 L N 5.742 127.028 121.223 0.106 0.000 2.480 124 L HA 0.729 5.157 4.340 0.147 0.000 0.253 124 L C -2.834 174.090 176.870 0.090 0.000 1.324 124 L CA -3.536 51.390 54.840 0.142 0.000 0.916 124 L CB 0.586 42.797 42.059 0.253 0.000 1.160 124 L HN 1.000 9.217 8.230 0.135 0.094 0.503 125 P HA 0.360 4.814 4.420 0.057 0.000 0.272 125 P C -0.705 176.621 177.300 0.043 0.000 1.254 125 P CA -1.020 62.115 63.100 0.058 0.000 0.795 125 P CB -1.132 30.601 31.700 0.055 0.000 1.022 126 P HA -0.110 4.317 4.420 0.012 0.000 0.222 126 P C -0.277 177.042 177.300 0.033 0.000 1.147 126 P CA 2.079 65.191 63.100 0.020 0.000 0.790 126 P CB 0.051 31.758 31.700 0.011 0.000 0.780 127 E N -2.354 117.873 120.200 0.044 0.000 2.365 127 E HA 0.054 4.437 4.350 0.056 0.000 0.188 127 E C -1.112 175.540 176.600 0.086 0.000 1.102 127 E CA -0.259 56.175 56.400 0.058 0.000 0.927 127 E CB -1.140 28.590 29.700 0.050 0.000 1.073 127 E HN 0.254 8.625 8.360 0.041 0.013 0.467 128 S N 0.362 116.117 115.700 0.092 0.000 2.525 128 S HA 0.123 4.762 4.470 0.141 -0.083 0.278 128 S C -0.878 173.834 174.600 0.187 0.000 1.234 128 S CA 0.509 58.789 58.200 0.133 0.000 1.058 128 S CB 0.977 64.248 63.200 0.118 0.000 0.983 128 S HN -0.724 7.512 8.310 0.069 0.115 0.495 129 F N 7.878 127.858 119.950 0.050 0.000 2.413 129 F HA 0.090 4.644 4.527 0.045 0.000 0.359 129 F C -2.274 173.563 175.800 0.061 0.000 1.122 129 F CA -0.190 57.842 58.000 0.054 0.000 1.160 129 F CB 0.936 39.973 39.000 0.062 0.000 1.146 129 F HN -0.082 8.408 8.300 0.316 0.000 0.514 130 V N 9.328 129.316 119.914 0.124 0.000 2.531 130 V HA 0.952 5.466 4.120 0.258 -0.239 0.301 130 V C -1.556 174.579 176.094 0.068 0.000 1.034 130 V CA -2.415 59.965 62.300 0.133 0.000 0.865 130 V CB 2.934 34.770 31.823 0.021 0.000 0.995 130 V HN -0.033 8.125 8.190 -0.053 0.000 0.424 131 V N 0.039 120.090 119.914 0.228 0.000 3.188 131 V HA 0.465 4.684 4.120 0.166 0.000 0.305 131 V C -1.723 174.525 176.094 0.257 0.000 1.232 131 V CA -3.788 58.627 62.300 0.191 0.000 1.043 131 V CB 3.230 35.097 31.823 0.074 0.000 1.068 131 V HN -0.393 7.996 8.190 0.332 0.000 0.439 132 L N 1.229 122.470 121.223 0.031 0.000 2.483 132 L HA -0.110 3.989 4.340 -0.655 -0.152 0.276 132 L C 0.326 177.194 176.870 -0.003 0.000 1.213 132 L CA 0.512 55.211 54.840 -0.235 0.000 0.843 132 L CB 0.327 42.224 42.059 -0.271 0.000 1.107 132 L HN 0.078 8.327 8.230 0.032 0.000 0.487 133 H N 5.266 124.255 119.070 -0.134 0.000 2.899 133 H HA -0.146 4.430 4.556 0.033 0.000 0.303 133 H C -0.685 174.626 175.328 -0.030 0.000 1.042 133 H CA 0.842 56.874 56.048 -0.027 0.000 1.479 133 H CB 0.277 30.030 29.762 -0.016 0.000 1.493 133 H HN -0.036 8.084 8.280 -0.089 0.106 0.534 134 R N 5.822 126.484 120.500 0.269 0.000 2.832 134 R HA 0.362 4.707 4.340 0.009 0.000 0.271 134 R C -1.376 175.020 176.300 0.159 0.000 0.996 134 R CA -3.555 52.611 56.100 0.111 0.000 0.977 134 R CB 1.231 31.573 30.300 0.070 0.000 1.168 134 R HN 0.184 8.661 8.270 0.345 0.000 0.482 135 P HA -0.077 4.406 4.420 0.106 0.000 0.216 135 P C 0.872 178.207 177.300 0.058 0.000 1.153 135 P CA 2.796 65.932 63.100 0.060 0.000 0.844 135 P CB 0.443 32.148 31.700 0.009 0.000 0.787 136 N N -1.412 117.308 118.700 0.033 0.000 2.043 136 N HA -0.387 4.355 4.740 0.003 0.000 0.193 136 N C 1.789 177.298 175.510 -0.002 0.000 1.037 136 N CA 3.259 56.316 53.050 0.011 0.000 0.851 136 N CB -0.521 37.970 38.487 0.007 0.000 1.027 136 N HN 0.257 8.653 8.380 0.026 0.000 0.422 137 Q N -0.421 119.390 119.800 0.018 0.000 2.096 137 Q HA -0.396 3.910 4.340 -0.057 0.000 0.204 137 Q C 2.063 178.015 176.000 -0.081 0.000 0.982 137 Q CA 3.360 59.151 55.803 -0.020 0.000 0.850 137 Q CB -0.524 28.240 28.738 0.043 0.000 0.901 137 Q HN -0.071 8.227 8.270 0.048 0.000 0.422 138 D N 0.137 120.546 120.400 0.016 0.000 2.092 138 D HA -0.316 4.280 4.640 -0.074 0.000 0.193 138 D C 2.618 178.901 176.300 -0.029 0.000 0.994 138 D CA 3.205 57.224 54.000 0.033 0.000 0.828 138 D CB -0.159 40.798 40.800 0.262 0.000 0.963 138 D HN -0.522 7.829 8.370 0.106 0.083 0.450 139 Q N -0.300 119.500 119.800 0.001 0.000 2.135 139 Q HA -0.286 4.063 4.340 0.015 0.000 0.204 139 Q C 2.705 178.651 176.000 -0.090 0.000 0.981 139 Q CA 3.145 58.938 55.803 -0.018 0.000 0.856 139 Q CB -0.026 28.710 28.738 -0.003 0.000 0.902 139 Q HN -0.149 8.139 8.270 0.029 0.000 0.425 140 I N 0.374 120.861 120.570 -0.140 0.000 2.110 140 I HA -0.529 3.536 4.170 -0.175 0.000 0.236 140 I C 1.829 177.731 176.117 -0.358 0.000 1.068 140 I CA 4.237 65.410 61.300 -0.212 0.000 1.333 140 I CB 0.093 37.977 38.000 -0.193 0.000 1.054 140 I HN -0.104 7.942 8.210 -0.112 0.097 0.402 141 L N -1.989 118.938 121.223 -0.494 0.000 2.127 141 L HA -0.504 3.194 4.340 -1.070 0.000 0.211 141 L C 2.526 179.082 176.870 -0.523 0.000 1.089 141 L CA 3.590 57.965 54.840 -0.775 0.000 0.757 141 L CB -1.156 40.307 42.059 -0.992 0.000 0.899 141 L HN 0.385 8.360 8.230 -0.426 0.000 0.434 142 T N 1.136 115.530 114.554 -0.267 0.000 2.708 142 T HA -0.434 4.086 4.350 0.283 0.000 0.266 142 T C 1.971 176.657 174.700 -0.023 0.000 1.037 142 T CA 4.965 67.097 62.100 0.054 0.000 1.146 142 T CB -0.715 68.231 68.868 0.129 0.000 0.865 142 T HN 0.333 8.387 8.240 -0.294 0.010 0.435 143 N N 1.916 120.553 118.700 -0.104 0.000 2.223 143 N HA -0.214 4.497 4.740 -0.048 0.000 0.185 143 N C 2.321 177.738 175.510 -0.155 0.000 1.016 143 N CA 3.206 56.195 53.050 -0.102 0.000 0.863 143 N CB -0.167 38.259 38.487 -0.103 0.000 0.983 143 N HN -0.545 7.674 8.380 -0.137 0.078 0.429 144 L N -1.942 119.080 121.223 -0.335 0.000 2.141 144 L HA -0.226 3.933 4.340 -0.302 0.000 0.209 144 L C 1.010 177.804 176.870 -0.128 0.000 1.094 144 L CA 2.846 57.403 54.840 -0.473 0.000 0.763 144 L CB -0.267 41.005 42.059 -1.313 0.000 0.908 144 L HN 0.219 8.091 8.230 -0.426 0.103 0.437 145 S N -3.804 111.936 115.700 0.067 0.000 2.414 145 S HA -0.191 4.528 4.470 0.415 0.000 0.227 145 S C 1.510 176.193 174.600 0.139 0.000 1.022 145 S CA 2.362 60.735 58.200 0.288 0.000 0.958 145 S CB 0.313 63.739 63.200 0.377 0.000 0.797 145 S HN -0.269 7.904 8.310 -0.045 0.111 0.493 146 K N 0.148 120.591 120.400 0.072 0.000 1.984 146 K HA -0.174 4.180 4.320 0.057 0.000 0.209 146 K C 1.045 177.665 176.600 0.033 0.000 1.046 146 K CA 2.179 58.494 56.287 0.046 0.000 0.934 146 K CB 0.444 32.958 32.500 0.024 0.000 0.717 146 K HN -0.563 7.621 8.250 0.042 0.091 0.438 147 R N -0.678 119.827 120.500 0.010 0.000 2.679 147 R HA -0.040 4.305 4.340 0.009 0.000 0.269 147 R C -1.274 175.043 176.300 0.028 0.000 1.076 147 R CA 0.104 56.207 56.100 0.005 0.000 1.160 147 R CB 0.657 30.944 30.300 -0.023 0.000 1.054 147 R HN -0.329 7.933 8.270 -0.012 0.000 0.507 148 K N 0.408 120.823 120.400 0.026 0.000 2.202 148 K HA -0.028 4.327 4.320 0.057 0.000 0.264 148 K C 0.179 176.804 176.600 0.041 0.000 1.010 148 K CA -0.079 56.231 56.287 0.039 0.000 0.940 148 K CB 0.551 33.068 32.500 0.028 0.000 0.983 148 K HN -0.020 8.239 8.250 0.014 0.000 0.475 149 c N 2.840 121.479 118.600 0.064 0.000 2.638 149 c HA 0.089 4.697 4.570 0.063 0.000 0.410 149 c C -0.314 173.795 174.090 0.031 0.000 1.404 149 c CA -1.500 54.868 56.329 0.064 0.000 1.651 149 c CB -1.719 40.844 42.510 0.090 0.000 2.495 149 c HN 0.461 8.735 8.230 0.074 0.000 0.606 150 P HA 0.007 4.431 4.420 0.007 0.000 0.268 150 P C -1.139 176.167 177.300 0.011 0.000 1.541 150 P CA -0.080 63.024 63.100 0.006 0.000 1.093 150 P CB -0.598 31.099 31.700 -0.006 0.000 1.551 151 S N 2.937 118.646 115.700 0.014 0.000 2.441 151 S HA 0.105 4.582 4.470 0.011 0.000 0.187 151 S C -1.285 173.322 174.600 0.013 0.000 0.917 151 S CA 0.730 58.938 58.200 0.014 0.000 1.078 151 S CB 1.271 64.482 63.200 0.018 0.000 1.379 151 S HN -0.274 8.045 8.310 0.015 0.000 0.399 152 Q N 4.346 124.151 119.800 0.010 0.000 2.339 152 Q HA 0.486 4.831 4.340 0.010 0.000 0.268 152 Q C -2.376 173.628 176.000 0.007 0.000 1.027 152 Q CA -1.463 54.345 55.803 0.009 0.000 0.759 152 Q CB 1.613 30.355 28.738 0.008 0.000 1.244 152 Q HN 0.083 8.358 8.270 0.008 0.000 0.464 153 P HA 0.522 4.945 4.420 0.006 0.000 0.310 153 P C -1.456 175.847 177.300 0.005 0.000 1.292 153 P CA -0.760 62.343 63.100 0.006 0.000 0.861 153 P CB 1.887 33.591 31.700 0.006 0.000 1.337 154 V N 0.000 119.917 119.914 0.005 0.000 2.409 154 V HA 0.000 4.122 4.120 0.004 0.000 0.244 154 V CA 0.000 62.302 62.300 0.004 0.000 1.235 154 V CB 0.000 31.825 31.823 0.003 0.000 1.184 154 V HN 0.000 8.193 8.190 0.005 0.000 0.556