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 1def_1_A DATA FIRST_RESID 1 DATA SEQUENCE SVLQVLHIPD ERLRKVAKPV EEVNAEIQRI VDDMFETMYA EEGIGLAATQ DATA SEQUENCE VDIHQRIIVI DVSENRDERL VLINPELLEK SGETGIEEGC LSIPEQRALV DATA SEQUENCE PRAEKVKIRA LDRDGKPFEL EADGLLAICI QHEMDHLVGK LFMDYLS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 4.485 4.470 0.025 0.000 0.327 1 S C 0.000 174.615 174.600 0.025 0.000 1.055 1 S CA 0.000 58.217 58.200 0.029 0.000 1.107 1 S CB 0.000 63.216 63.200 0.026 0.000 0.593 2 V N -0.306 119.624 119.914 0.026 0.000 3.494 2 V HA -0.399 3.718 4.120 0.016 0.012 0.500 2 V C -0.686 175.412 176.094 0.007 0.000 0.682 2 V CA 1.653 63.964 62.300 0.017 0.000 2.050 2 V CB -0.105 31.728 31.823 0.018 0.000 2.483 2 V HN -0.381 7.892 8.190 0.035 -0.063 0.507 3 L N -1.760 119.461 121.223 -0.002 0.000 2.385 3 L HA 0.212 4.714 4.340 -0.003 -0.164 0.281 3 L C 0.420 177.294 176.870 0.006 0.000 1.106 3 L CA 0.170 55.008 54.840 -0.004 0.000 0.856 3 L CB -0.584 41.465 42.059 -0.016 0.000 1.186 3 L HN -0.259 7.966 8.230 -0.009 0.000 0.453 4 Q N 4.300 124.106 119.800 0.009 0.000 2.963 4 Q HA 0.068 4.421 4.340 0.021 0.000 0.262 4 Q C -0.316 175.692 176.000 0.013 0.000 1.318 4 Q CA -0.989 54.823 55.803 0.015 0.000 1.089 4 Q CB -0.600 28.146 28.738 0.013 0.000 1.424 4 Q HN 0.443 8.717 8.270 0.007 0.000 0.560 5 V N 2.952 122.878 119.914 0.019 0.000 3.133 5 V HA -0.160 3.959 4.120 -0.002 0.000 0.305 5 V C -0.688 175.400 176.094 -0.011 0.000 1.084 5 V CA 0.187 62.489 62.300 0.003 0.000 1.089 5 V CB 0.893 32.722 31.823 0.010 0.000 1.073 5 V HN -0.550 7.611 8.190 0.026 0.044 0.477 6 L N 1.397 122.553 121.223 -0.111 0.000 2.303 6 L HA 0.331 4.658 4.340 -0.020 0.000 0.266 6 L C -0.968 175.585 176.870 -0.529 0.000 1.011 6 L CA -0.982 53.771 54.840 -0.144 0.000 0.818 6 L CB 3.551 45.557 42.059 -0.089 0.000 1.326 6 L HN -0.022 8.128 8.230 -0.133 0.000 0.435 7 H N -1.750 117.321 119.070 0.002 0.000 3.218 7 H HA 0.194 4.750 4.556 0.000 0.000 0.303 7 H C 0.446 175.774 175.328 -0.001 0.000 1.605 7 H CA -0.777 55.270 56.048 -0.001 0.000 1.298 7 H CB 3.074 32.831 29.762 -0.009 0.000 1.856 7 H HN -0.235 8.059 8.280 0.024 0.000 0.656 8 I N -5.835 114.821 120.570 0.144 0.000 4.199 8 I HA -0.407 3.799 4.170 0.061 0.000 0.114 8 I C -0.829 175.306 176.117 0.030 0.000 0.624 8 I CA 3.188 64.528 61.300 0.066 0.000 0.951 8 I CB -3.205 34.829 38.000 0.056 0.000 0.827 8 I HN 0.396 8.742 8.210 0.227 0.000 0.217 9 P HA 0.227 4.649 4.420 0.004 0.000 0.237 9 P C -1.704 175.590 177.300 -0.010 0.000 1.723 9 P CA -0.119 62.984 63.100 0.005 0.000 0.882 9 P CB -1.437 30.267 31.700 0.006 0.000 1.810 10 D N -0.363 120.025 120.400 -0.019 0.000 2.781 10 D HA 0.244 4.857 4.640 -0.045 0.000 0.295 10 D C -1.744 174.534 176.300 -0.037 0.000 1.143 10 D CA -1.487 52.482 54.000 -0.052 0.000 1.076 10 D CB 3.353 44.076 40.800 -0.129 0.000 1.444 10 D HN -0.620 7.633 8.370 -0.004 0.115 0.567 11 E N -1.469 118.705 120.200 -0.045 0.000 2.526 11 E HA 0.163 4.507 4.350 -0.010 0.000 0.208 11 E C 0.868 177.463 176.600 -0.008 0.000 0.997 11 E CA -0.582 55.806 56.400 -0.020 0.000 0.961 11 E CB 0.981 30.670 29.700 -0.018 0.000 1.030 11 E HN -0.063 8.260 8.360 -0.062 0.000 0.483 12 R N 0.425 120.911 120.500 -0.024 0.000 2.196 12 R HA -0.392 3.975 4.340 0.046 0.000 0.259 12 R C 0.571 176.900 176.300 0.048 0.000 1.154 12 R CA 1.840 57.954 56.100 0.024 0.000 0.976 12 R CB -0.914 29.414 30.300 0.045 0.000 0.888 12 R HN -0.267 8.266 8.270 -0.087 -0.316 0.453 13 L N -2.432 118.817 121.223 0.043 0.000 4.173 13 L HA -0.261 4.104 4.340 0.041 0.000 0.475 13 L C -1.161 175.729 176.870 0.034 0.000 1.115 13 L CA 0.618 55.479 54.840 0.036 0.000 0.702 13 L CB -2.202 39.869 42.059 0.020 0.000 1.615 13 L HN -0.070 8.143 8.230 0.039 0.040 0.803 14 R N -7.208 113.322 120.500 0.049 0.000 2.794 14 R HA -0.347 4.013 4.340 0.032 0.000 0.283 14 R C -1.326 174.993 176.300 0.031 0.000 1.022 14 R CA 0.228 56.346 56.100 0.031 0.000 0.644 14 R CB -1.860 28.445 30.300 0.007 0.000 1.453 14 R HN -0.043 8.256 8.270 0.075 0.015 0.387 15 K N 0.523 120.961 120.400 0.063 0.000 2.205 15 K HA 0.035 4.388 4.320 0.056 0.000 0.279 15 K C -1.102 175.503 176.600 0.009 0.000 1.027 15 K CA -0.325 55.993 56.287 0.052 0.000 0.932 15 K CB 0.836 33.374 32.500 0.062 0.000 1.032 15 K HN 0.008 8.324 8.250 0.110 0.000 0.466 16 V N 1.655 121.574 119.914 0.008 0.000 3.369 16 V HA 0.067 4.168 4.120 -0.030 0.000 0.301 16 V C -1.404 174.691 176.094 0.002 0.000 1.184 16 V CA -2.010 60.283 62.300 -0.012 0.000 1.013 16 V CB 3.069 34.882 31.823 -0.016 0.000 1.230 16 V HN 0.024 8.235 8.190 0.036 0.000 0.464 17 A N -1.699 121.122 122.820 0.002 0.000 2.325 17 A HA 0.171 4.514 4.320 0.038 0.000 0.333 17 A C -1.318 176.292 177.584 0.044 0.000 1.155 17 A CA -1.773 50.276 52.037 0.020 0.000 0.814 17 A CB 1.050 20.049 19.000 -0.001 0.000 1.206 17 A HN 0.085 8.231 8.150 -0.006 0.000 0.482 18 K N 4.010 124.456 120.400 0.077 0.000 2.478 18 K HA 0.340 4.678 4.320 0.031 0.000 0.236 18 K C -2.347 174.272 176.600 0.032 0.000 1.021 18 K CA -3.693 52.623 56.287 0.049 0.000 1.010 18 K CB 0.290 32.824 32.500 0.057 0.000 1.331 18 K HN 0.220 8.544 8.250 0.123 0.000 0.470 19 P HA -0.257 4.161 4.420 -0.004 0.000 0.280 19 P C -1.587 175.712 177.300 -0.001 0.000 1.319 19 P CA 0.200 63.299 63.100 -0.000 0.000 0.912 19 P CB 0.501 32.195 31.700 -0.010 0.000 0.833 20 V N -0.311 119.594 119.914 -0.015 0.000 2.350 20 V HA 0.026 4.147 4.120 0.003 0.000 0.276 20 V C -0.732 175.354 176.094 -0.014 0.000 1.028 20 V CA -0.315 61.978 62.300 -0.011 0.000 0.860 20 V CB -0.056 31.756 31.823 -0.018 0.000 0.990 20 V HN 0.165 8.338 8.190 -0.029 0.000 0.453 21 E N 7.372 127.571 120.200 -0.002 0.000 2.520 21 E HA 0.213 4.561 4.350 -0.004 0.000 0.201 21 E C -0.493 176.113 176.600 0.009 0.000 0.894 21 E CA 0.080 56.480 56.400 -0.000 0.000 1.161 21 E CB 2.271 31.970 29.700 -0.002 0.000 1.137 21 E HN 0.260 8.622 8.360 0.003 0.000 0.510 22 E N -1.525 118.680 120.200 0.009 0.000 2.428 22 E HA 0.332 4.694 4.350 0.019 0.000 0.259 22 E C -1.778 174.831 176.600 0.015 0.000 0.930 22 E CA -1.564 54.844 56.400 0.013 0.000 0.823 22 E CB 2.875 32.578 29.700 0.006 0.000 1.403 22 E HN 0.117 8.481 8.360 0.006 0.000 0.415 23 V N -0.649 119.273 119.914 0.013 0.000 2.960 23 V HA 0.199 4.326 4.120 0.012 0.000 0.315 23 V C -1.131 174.963 176.094 0.000 0.000 1.087 23 V CA -1.412 60.894 62.300 0.010 0.000 0.982 23 V CB 2.333 34.165 31.823 0.015 0.000 1.039 23 V HN 0.059 8.255 8.190 0.011 0.000 0.437 24 N N 2.959 121.656 118.700 -0.004 0.000 3.567 24 N HA 0.117 4.851 4.740 -0.010 0.000 0.347 24 N C -1.032 174.472 175.510 -0.011 0.000 1.553 24 N CA -0.584 52.459 53.050 -0.010 0.000 0.636 24 N CB 1.169 39.645 38.487 -0.018 0.000 2.483 24 N HN -0.268 8.111 8.380 -0.002 0.000 0.608 25 A N -2.215 120.597 122.820 -0.014 0.000 1.909 25 A HA 0.182 4.495 4.320 -0.012 0.000 0.209 25 A C 2.048 179.623 177.584 -0.015 0.000 1.247 25 A CA 1.817 53.846 52.037 -0.014 0.000 0.660 25 A CB 0.187 19.179 19.000 -0.014 0.000 0.910 25 A HN 0.213 8.353 8.150 -0.017 0.000 0.465 26 E N 0.119 120.310 120.200 -0.014 0.000 2.187 26 E HA -0.366 3.977 4.350 -0.011 0.000 0.199 26 E C 2.333 178.927 176.600 -0.011 0.000 1.004 26 E CA 2.785 59.179 56.400 -0.010 0.000 0.813 26 E CB -0.734 28.963 29.700 -0.005 0.000 0.736 26 E HN -0.222 8.151 8.360 -0.016 -0.023 0.468 27 I N -1.034 119.531 120.570 -0.009 0.000 2.181 27 I HA -0.543 3.626 4.170 -0.002 0.000 0.247 27 I C 1.758 177.854 176.117 -0.035 0.000 1.081 27 I CA 3.125 64.418 61.300 -0.011 0.000 1.340 27 I CB -0.844 37.153 38.000 -0.004 0.000 1.036 27 I HN -0.016 8.466 8.210 -0.009 -0.277 0.417 28 Q N 0.270 120.047 119.800 -0.038 0.000 2.045 28 Q HA -0.369 3.925 4.340 -0.077 0.000 0.206 28 Q C 1.769 177.721 176.000 -0.081 0.000 0.991 28 Q CA 3.063 58.829 55.803 -0.061 0.000 0.851 28 Q CB -0.954 27.758 28.738 -0.043 0.000 0.911 28 Q HN 0.035 8.274 8.270 -0.026 0.015 0.418 29 R N -1.032 119.436 120.500 -0.053 0.000 2.152 29 R HA -0.293 4.009 4.340 -0.063 0.000 0.232 29 R C 2.329 178.589 176.300 -0.068 0.000 1.117 29 R CA 3.226 59.294 56.100 -0.053 0.000 0.981 29 R CB -0.359 29.926 30.300 -0.026 0.000 0.870 29 R HN -0.380 7.796 8.270 -0.037 0.072 0.451 30 I N -1.364 119.171 120.570 -0.058 0.000 2.252 30 I HA -0.391 3.748 4.170 -0.052 0.000 0.245 30 I C 1.787 177.831 176.117 -0.122 0.000 1.102 30 I CA 3.255 64.519 61.300 -0.060 0.000 1.385 30 I CB -0.234 37.751 38.000 -0.025 0.000 1.064 30 I HN -0.859 7.178 8.210 -0.044 0.147 0.414 31 V N 1.606 121.417 119.914 -0.172 0.000 2.231 31 V HA -0.542 3.403 4.120 -0.292 0.000 0.240 31 V C 1.765 177.510 176.094 -0.581 0.000 1.039 31 V CA 4.631 66.722 62.300 -0.347 0.000 0.998 31 V CB -0.148 31.470 31.823 -0.341 0.000 0.639 31 V HN -0.066 7.976 8.190 -0.132 0.069 0.451 32 D N -1.880 118.244 120.400 -0.459 0.000 2.158 32 D HA -0.352 3.968 4.640 -0.532 0.000 0.197 32 D C 2.177 178.392 176.300 -0.143 0.000 0.995 32 D CA 4.006 57.800 54.000 -0.342 0.000 0.846 32 D CB -0.478 40.232 40.800 -0.149 0.000 0.941 32 D HN 0.160 8.336 8.370 -0.323 0.000 0.456 33 D N -1.549 118.781 120.400 -0.116 0.000 2.305 33 D HA 0.055 4.699 4.640 0.005 0.000 0.206 33 D C 1.625 177.904 176.300 -0.035 0.000 0.974 33 D CA 1.645 55.623 54.000 -0.036 0.000 0.871 33 D CB 0.375 41.157 40.800 -0.030 0.000 0.947 33 D HN -0.113 8.032 8.370 -0.140 0.141 0.516 34 M N 0.170 119.716 119.600 -0.090 0.000 2.476 34 M HA -0.281 4.149 4.480 -0.084 0.000 0.262 34 M C 1.668 177.929 176.300 -0.067 0.000 1.079 34 M CA 3.079 58.325 55.300 -0.090 0.000 1.104 34 M CB -0.231 32.310 32.600 -0.099 0.000 1.409 34 M HN -0.574 7.524 8.290 -0.149 0.102 0.467 35 F N 0.236 120.108 119.950 -0.131 0.000 2.074 35 F HA -0.274 3.888 4.527 -0.608 0.000 0.293 35 F C 2.161 177.943 175.800 -0.030 0.000 1.116 35 F CA 1.258 59.199 58.000 -0.099 0.000 1.212 35 F CB -1.277 37.858 39.000 0.226 0.000 0.998 35 F HN -0.036 8.096 8.300 -0.017 0.158 0.471 36 E N -2.113 118.243 120.200 0.259 0.000 2.284 36 E HA -0.309 4.170 4.350 0.215 0.000 0.200 36 E C 2.373 179.021 176.600 0.079 0.000 1.008 36 E CA 3.263 59.761 56.400 0.163 0.000 0.829 36 E CB -0.473 29.290 29.700 0.105 0.000 0.744 36 E HN -0.463 8.053 8.360 0.259 0.000 0.491 37 T N 0.558 115.112 114.554 -0.001 0.000 3.031 37 T HA -0.030 4.320 4.350 -0.001 0.000 0.236 37 T C 0.778 175.411 174.700 -0.111 0.000 1.005 37 T CA 2.618 64.694 62.100 -0.039 0.000 1.230 37 T CB 0.301 69.138 68.868 -0.052 0.000 0.913 37 T HN -0.131 7.912 8.240 -0.013 0.189 0.419 38 M N 0.915 120.357 119.600 -0.262 0.000 2.201 38 M HA -0.485 3.871 4.480 -0.207 0.000 0.251 38 M C 1.134 177.251 176.300 -0.304 0.000 1.090 38 M CA 3.685 58.743 55.300 -0.403 0.000 1.063 38 M CB -0.024 32.136 32.600 -0.733 0.000 1.360 38 M HN 0.000 8.049 8.290 -0.237 0.099 0.401 39 Y N -4.911 115.421 120.300 0.053 0.000 2.353 39 Y HA 0.053 4.609 4.550 0.011 0.000 0.294 39 Y C 1.046 176.961 175.900 0.024 0.000 1.135 39 Y CA 0.838 58.952 58.100 0.023 0.000 1.176 39 Y CB 0.230 38.694 38.460 0.008 0.000 1.124 39 Y HN -0.429 7.562 8.280 -0.387 0.057 0.537 40 A N -2.590 120.320 122.820 0.150 0.000 2.462 40 A HA 0.038 4.414 4.320 0.093 0.000 0.261 40 A C -0.422 177.195 177.584 0.056 0.000 1.323 40 A CA -0.117 51.976 52.037 0.093 0.000 0.913 40 A CB 0.448 19.497 19.000 0.081 0.000 1.028 40 A HN -0.566 7.597 8.150 0.133 0.066 0.511 41 E N -1.117 119.109 120.200 0.043 0.000 2.872 41 E HA 0.048 4.416 4.350 0.030 0.000 0.221 41 E C -0.786 175.837 176.600 0.038 0.000 1.119 41 E CA 0.137 56.553 56.400 0.027 0.000 1.048 41 E CB 1.243 30.940 29.700 -0.005 0.000 2.574 41 E HN -0.180 8.129 8.360 0.049 0.080 0.568 42 E N -1.463 118.758 120.200 0.034 0.000 2.237 42 E HA -0.335 4.049 4.350 0.056 0.000 0.223 42 E C -0.860 175.776 176.600 0.060 0.000 1.349 42 E CA 1.197 57.628 56.400 0.052 0.000 0.715 42 E CB -1.997 27.737 29.700 0.057 0.000 1.143 42 E HN 0.359 8.727 8.360 0.013 0.000 0.364 43 G N -1.692 107.146 108.800 0.064 0.000 2.610 43 G HA2 0.078 4.075 3.960 0.062 0.000 0.171 43 G HA3 0.078 4.069 3.960 0.052 0.000 0.171 43 G C -0.349 174.600 174.900 0.082 0.000 1.281 43 G CA -0.109 45.030 45.100 0.064 0.000 0.691 43 G HN -0.340 8.414 8.290 0.057 -0.430 0.691 44 I N -2.384 118.230 120.570 0.073 0.000 2.286 44 I HA -0.062 4.156 4.170 0.080 0.000 0.245 44 I C -0.670 175.528 176.117 0.134 0.000 1.104 44 I CA 0.550 61.900 61.300 0.083 0.000 1.397 44 I CB 0.855 38.889 38.000 0.056 0.000 1.072 44 I HN -0.285 8.119 8.210 0.057 -0.161 0.417 45 G N -1.060 107.808 108.800 0.114 0.000 3.445 45 G HA2 -0.245 3.851 3.960 -0.059 0.000 0.686 45 G HA3 -0.245 3.928 3.960 0.355 0.000 0.686 45 G C -1.270 173.666 174.900 0.060 0.000 1.113 45 G CA -0.896 44.278 45.100 0.123 0.000 0.974 45 G HN -0.883 7.820 8.290 0.068 -0.372 0.492 46 L N 1.594 122.786 121.223 -0.053 0.000 2.421 46 L HA 0.332 4.682 4.340 0.016 0.000 0.267 46 L C -1.280 175.605 176.870 0.025 0.000 1.036 46 L CA -1.314 53.521 54.840 -0.010 0.000 0.829 46 L CB 3.242 45.282 42.059 -0.032 0.000 1.437 46 L HN 0.038 8.482 8.230 -0.187 -0.327 0.488 47 A N -1.117 121.727 122.820 0.040 0.000 3.214 47 A HA 0.202 4.652 4.320 0.200 -0.010 0.304 47 A C -0.622 176.984 177.584 0.035 0.000 0.969 47 A CA -1.115 50.982 52.037 0.101 0.000 0.986 47 A CB -0.495 18.549 19.000 0.073 0.000 1.073 47 A HN 0.314 8.483 8.150 0.031 0.000 0.487 48 A N 0.457 123.267 122.820 -0.016 0.000 1.646 48 A HA -0.271 4.021 4.320 -0.046 0.000 0.243 48 A C -0.846 176.692 177.584 -0.076 0.000 1.137 48 A CA 1.083 53.093 52.037 -0.044 0.000 0.841 48 A CB -1.687 17.284 19.000 -0.049 0.000 1.098 48 A HN 0.208 8.334 8.150 -0.039 0.000 0.302 49 T N -2.014 112.470 114.554 -0.115 0.000 2.539 49 T HA -0.327 3.801 4.350 -0.370 0.000 0.533 49 T C -1.806 172.700 174.700 -0.324 0.000 1.383 49 T CA 0.539 62.432 62.100 -0.344 0.000 2.091 49 T CB 0.463 69.077 68.868 -0.424 0.000 1.951 49 T HN -0.348 7.851 8.240 -0.068 0.000 0.461 50 Q N 1.290 120.743 119.800 -0.577 0.000 1.727 50 Q HA -0.008 4.227 4.340 -0.175 0.000 0.142 50 Q C -1.677 174.286 176.000 -0.061 0.000 0.655 50 Q CA 0.374 56.046 55.803 -0.219 0.000 1.010 50 Q CB 0.561 29.315 28.738 0.026 0.000 1.055 50 Q HN 0.037 7.734 8.270 -0.955 0.000 0.705 51 V N -1.286 118.758 119.914 0.216 0.000 2.341 51 V HA -0.293 4.066 4.120 -0.091 -0.294 0.240 51 V C -0.273 175.865 176.094 0.073 0.000 1.035 51 V CA 3.195 65.531 62.300 0.060 0.000 1.033 51 V CB 1.013 32.869 31.823 0.054 0.000 0.678 51 V HN -0.679 7.811 8.190 0.499 0.000 0.464 52 D N -4.319 116.119 120.400 0.063 0.000 3.118 52 D HA -0.033 4.605 4.640 -0.004 0.000 0.222 52 D C -0.671 175.562 176.300 -0.113 0.000 1.470 52 D CA 0.604 54.573 54.000 -0.052 0.000 1.347 52 D CB 1.633 42.372 40.800 -0.102 0.000 1.221 52 D HN 0.136 8.520 8.370 0.022 0.000 0.326 53 I N -2.900 117.440 120.570 -0.384 0.000 3.042 53 I HA 0.117 4.238 4.170 -0.080 0.000 0.310 53 I C -2.019 173.647 176.117 -0.752 0.000 1.117 53 I CA -0.997 60.133 61.300 -0.283 0.000 1.003 53 I CB 2.862 40.758 38.000 -0.174 0.000 1.228 53 I HN -0.416 7.464 8.210 -0.550 0.000 0.443 54 H N -0.026 119.036 119.070 -0.013 0.000 2.931 54 H HA 0.358 4.906 4.556 -0.013 0.000 0.331 54 H C -1.975 173.346 175.328 -0.011 0.000 1.273 54 H CA -1.258 54.783 56.048 -0.012 0.000 1.171 54 H CB 3.253 33.010 29.762 -0.008 0.000 1.898 54 H HN 0.125 8.401 8.280 -0.007 0.000 0.562 55 Q N -3.985 115.929 119.800 0.190 0.000 2.590 55 Q HA 0.413 4.997 4.340 0.065 -0.206 0.295 55 Q C -1.408 174.641 176.000 0.081 0.000 0.973 55 Q CA -1.311 54.545 55.803 0.088 0.000 0.768 55 Q CB 4.321 33.088 28.738 0.049 0.000 1.479 55 Q HN 0.270 8.741 8.270 0.335 0.000 0.419 56 R N -0.248 120.277 120.500 0.041 0.000 2.754 56 R HA 0.299 4.653 4.340 0.023 0.000 0.255 56 R C -1.974 174.339 176.300 0.021 0.000 1.723 56 R CA -0.792 55.321 56.100 0.022 0.000 1.596 56 R CB 0.832 31.136 30.300 0.007 0.000 1.424 56 R HN 0.502 8.791 8.270 0.032 0.000 0.662 57 I N 0.690 121.278 120.570 0.030 0.000 2.395 57 I HA 0.077 4.294 4.170 0.079 0.000 0.289 57 I C -0.338 175.804 176.117 0.041 0.000 1.023 57 I CA -1.840 59.497 61.300 0.061 0.000 1.350 57 I CB -0.257 37.785 38.000 0.070 0.000 1.409 57 I HN -0.069 8.155 8.210 0.024 0.000 0.507 58 I N 4.450 125.068 120.570 0.079 0.000 3.210 58 I HA 0.610 4.793 4.170 0.021 0.000 0.316 58 I C 0.103 176.286 176.117 0.111 0.000 1.067 58 I CA -1.999 59.340 61.300 0.065 0.000 1.047 58 I CB 2.408 40.449 38.000 0.069 0.000 1.352 58 I HN 0.531 8.735 8.210 0.120 0.078 0.565 59 V N -2.379 117.611 119.914 0.127 0.000 3.078 59 V HA 0.487 4.917 4.120 0.332 -0.111 0.311 59 V C -1.991 174.300 176.094 0.328 0.000 1.138 59 V CA -2.475 59.998 62.300 0.289 0.000 1.007 59 V CB 4.287 36.307 31.823 0.328 0.000 1.045 59 V HN -0.228 8.010 8.190 0.080 0.000 0.432 60 I N -5.948 114.900 120.570 0.464 0.000 2.743 60 I HA 0.557 4.955 4.170 0.379 0.000 0.292 60 I C -2.599 173.612 176.117 0.156 0.000 1.343 60 I CA -1.026 60.463 61.300 0.315 0.000 1.038 60 I CB 3.231 41.345 38.000 0.190 0.000 1.311 60 I HN 0.534 9.042 8.210 0.655 0.095 0.426 61 D N 5.055 125.450 120.400 -0.009 0.000 2.389 61 D HA 0.454 5.175 4.640 -0.233 -0.221 0.256 61 D C -0.042 176.118 176.300 -0.234 0.000 1.239 61 D CA -1.165 52.650 54.000 -0.308 0.000 0.925 61 D CB 0.753 41.111 40.800 -0.738 0.000 1.145 61 D HN -0.295 8.136 8.370 0.102 0.000 0.542 62 V N 1.090 120.929 119.914 -0.126 0.000 5.658 62 V HA -0.450 3.914 4.120 -0.061 -0.281 0.312 62 V C -0.327 175.723 176.094 -0.072 0.000 0.480 62 V CA 1.166 63.410 62.300 -0.094 0.000 0.684 62 V CB -2.416 29.331 31.823 -0.126 0.000 0.426 62 V HN 0.349 8.710 8.190 -0.089 -0.224 1.241 63 S N 0.403 116.083 115.700 -0.032 0.000 2.398 63 S HA -0.049 4.412 4.470 -0.016 0.000 0.220 63 S C 0.855 175.465 174.600 0.016 0.000 1.046 63 S CA 1.989 60.191 58.200 0.003 0.000 0.953 63 S CB 1.265 64.500 63.200 0.057 0.000 0.856 63 S HN -0.368 8.154 8.310 -0.018 -0.222 0.506 64 E N -0.703 119.512 120.200 0.026 0.000 2.132 64 E HA 0.057 4.422 4.350 0.025 0.000 0.193 64 E C 0.332 176.942 176.600 0.016 0.000 0.951 64 E CA 0.681 57.097 56.400 0.027 0.000 0.843 64 E CB 0.432 30.158 29.700 0.042 0.000 0.807 64 E HN 0.098 8.477 8.360 0.032 0.000 0.467 65 N N -0.263 118.446 118.700 0.014 0.000 2.992 65 N HA 0.300 5.044 4.740 0.006 0.000 0.338 65 N C -0.491 175.015 175.510 -0.006 0.000 1.376 65 N CA -0.818 52.235 53.050 0.006 0.000 0.778 65 N CB 1.655 40.149 38.487 0.012 0.000 1.232 65 N HN -0.670 7.867 8.380 0.018 -0.146 0.581 66 R N -0.190 120.305 120.500 -0.008 0.000 4.306 66 R HA 0.192 4.518 4.340 -0.023 0.000 0.266 66 R C -1.423 174.866 176.300 -0.018 0.000 1.624 66 R CA -0.461 55.629 56.100 -0.017 0.000 1.487 66 R CB -1.442 28.850 30.300 -0.014 0.000 1.441 66 R HN 0.353 8.621 8.270 -0.003 0.000 0.750 67 D N 1.973 122.361 120.400 -0.020 0.000 2.511 67 D HA 0.046 4.676 4.640 -0.018 0.000 0.276 67 D C -1.221 175.057 176.300 -0.037 0.000 1.220 67 D CA -1.119 52.869 54.000 -0.021 0.000 1.077 67 D CB 1.154 41.949 40.800 -0.009 0.000 1.126 67 D HN -0.361 7.901 8.370 -0.020 0.096 0.583 68 E N -4.271 115.908 120.200 -0.034 0.000 2.754 68 E HA 0.131 4.440 4.350 -0.069 0.000 0.224 68 E C -0.665 175.894 176.600 -0.068 0.000 0.851 68 E CA -1.205 55.165 56.400 -0.050 0.000 1.047 68 E CB 1.496 31.182 29.700 -0.023 0.000 1.584 68 E HN -0.106 8.241 8.360 -0.022 0.000 0.429 69 R N -0.381 120.072 120.500 -0.078 0.000 2.612 69 R HA -0.030 4.355 4.340 -0.452 -0.317 0.273 69 R C -0.961 175.487 176.300 0.247 0.000 1.376 69 R CA -1.350 54.642 56.100 -0.181 0.000 1.171 69 R CB -2.546 27.566 30.300 -0.314 0.000 1.151 69 R HN 0.380 8.620 8.270 -0.050 0.000 0.560 70 L N 4.529 125.865 121.223 0.189 0.000 2.635 70 L HA 0.442 4.865 4.340 0.139 0.000 0.250 70 L C -1.443 175.614 176.870 0.312 0.000 1.117 70 L CA -1.359 53.591 54.840 0.183 0.000 0.834 70 L CB 2.056 44.141 42.059 0.045 0.000 1.544 70 L HN 0.108 8.342 8.230 0.050 0.026 0.511 71 V N -1.458 118.516 119.914 0.099 0.000 3.102 71 V HA 0.180 4.538 4.120 0.259 -0.082 0.312 71 V C -1.673 174.615 176.094 0.324 0.000 1.135 71 V CA -1.369 61.029 62.300 0.163 0.000 1.022 71 V CB 3.570 35.408 31.823 0.025 0.000 1.056 71 V HN 0.026 8.169 8.190 -0.079 0.000 0.436 72 L N 0.444 121.933 121.223 0.443 0.000 2.359 72 L HA 0.310 5.014 4.340 0.607 0.000 0.256 72 L C -1.853 175.160 176.870 0.238 0.000 1.026 72 L CA -1.383 53.706 54.840 0.414 0.000 0.828 72 L CB 3.279 45.466 42.059 0.213 0.000 1.406 72 L HN 0.189 8.523 8.230 0.324 0.090 0.413 73 I N -4.223 116.329 120.570 -0.029 0.000 3.516 73 I HA 0.405 4.705 4.170 -0.005 -0.134 0.302 73 I C -0.950 175.121 176.117 -0.076 0.000 1.143 73 I CA -3.327 57.922 61.300 -0.086 0.000 1.003 73 I CB 3.283 41.127 38.000 -0.259 0.000 1.347 73 I HN 0.187 8.331 8.210 -0.109 0.000 0.486 74 N N -2.001 116.657 118.700 -0.070 0.000 2.451 74 N HA 0.355 5.067 4.740 -0.047 0.000 0.271 74 N C -1.558 173.918 175.510 -0.057 0.000 1.410 74 N CA -1.880 51.140 53.050 -0.050 0.000 0.884 74 N CB 0.382 38.853 38.487 -0.027 0.000 1.332 74 N HN 0.334 8.670 8.380 -0.072 0.000 0.498 75 P HA -0.089 4.284 4.420 -0.078 0.000 0.251 75 P C -0.523 176.741 177.300 -0.061 0.000 1.289 75 P CA 0.588 63.635 63.100 -0.088 0.000 0.676 75 P CB 0.623 32.231 31.700 -0.153 0.000 1.294 76 E N -0.226 119.933 120.200 -0.069 0.000 2.101 76 E HA 0.248 4.576 4.350 -0.038 0.000 0.260 76 E C -1.546 175.019 176.600 -0.058 0.000 0.897 76 E CA -1.196 55.174 56.400 -0.049 0.000 0.744 76 E CB 0.386 30.058 29.700 -0.047 0.000 1.140 76 E HN -0.328 7.976 8.360 -0.093 0.000 0.419 77 L N 2.427 123.622 121.223 -0.047 0.000 2.439 77 L HA -0.081 4.223 4.340 -0.060 0.000 0.259 77 L C -0.767 176.084 176.870 -0.033 0.000 1.129 77 L CA 0.136 54.949 54.840 -0.045 0.000 0.803 77 L CB 0.775 42.812 42.059 -0.036 0.000 1.161 77 L HN 0.306 8.513 8.230 -0.038 0.000 0.462 78 L N -0.036 121.168 121.223 -0.030 0.000 2.666 78 L HA 0.316 4.646 4.340 -0.018 0.000 0.184 78 L C -0.308 176.553 176.870 -0.014 0.000 1.092 78 L CA 0.752 55.580 54.840 -0.020 0.000 0.857 78 L CB 2.901 44.949 42.059 -0.019 0.000 1.281 78 L HN 0.577 8.684 8.230 -0.035 0.101 0.489 79 E N -0.920 119.272 120.200 -0.013 0.000 2.244 79 E HA 0.299 4.645 4.350 -0.006 0.000 0.266 79 E C -1.512 175.083 176.600 -0.008 0.000 0.914 79 E CA -1.805 54.591 56.400 -0.008 0.000 0.794 79 E CB 1.906 31.604 29.700 -0.003 0.000 1.210 79 E HN -0.300 7.939 8.360 -0.016 0.111 0.414 80 K N -0.235 120.162 120.400 -0.005 0.000 2.865 80 K HA 0.212 4.624 4.320 -0.005 -0.095 0.215 80 K C -1.308 175.290 176.600 -0.003 0.000 1.120 80 K CA -1.190 55.094 56.287 -0.005 0.000 1.037 80 K CB 0.182 32.678 32.500 -0.006 0.000 1.233 80 K HN 0.068 8.316 8.250 -0.004 0.000 0.577 81 S N 2.564 118.264 115.700 -0.001 0.000 2.603 81 S HA 0.029 4.498 4.470 -0.001 0.000 0.268 81 S C 1.167 175.766 174.600 -0.002 0.000 1.317 81 S CA 0.631 58.831 58.200 -0.001 0.000 1.012 81 S CB 1.347 64.548 63.200 0.001 0.000 0.926 81 S HN 0.532 8.842 8.310 -0.000 0.000 0.539 82 G N -0.161 108.637 108.800 -0.003 0.000 3.136 82 G HA2 -0.325 3.632 3.960 -0.005 0.000 0.871 82 G HA3 -0.325 3.632 3.960 -0.005 0.000 0.871 82 G C -1.464 173.432 174.900 -0.007 0.000 1.511 82 G CA 0.427 45.524 45.100 -0.005 0.000 1.071 82 G HN 0.267 8.556 8.290 -0.002 0.000 0.557 83 E N -2.282 117.912 120.200 -0.010 0.000 2.340 83 E HA 0.245 4.713 4.350 -0.014 -0.127 0.273 83 E C -1.600 174.988 176.600 -0.021 0.000 0.891 83 E CA -1.304 55.087 56.400 -0.014 0.000 0.757 83 E CB 2.713 32.406 29.700 -0.012 0.000 1.231 83 E HN -0.142 8.211 8.360 -0.010 0.000 0.439 84 T N 0.955 115.491 114.554 -0.030 0.000 3.550 84 T HA 0.039 4.367 4.350 -0.037 0.000 0.261 84 T C -0.962 173.701 174.700 -0.063 0.000 0.990 84 T CA -0.183 61.892 62.100 -0.042 0.000 1.142 84 T CB 1.103 69.948 68.868 -0.039 0.000 1.173 84 T HN 0.130 8.339 8.240 -0.030 0.013 0.405 85 G N 1.057 109.810 108.800 -0.079 0.000 2.705 85 G HA2 -0.286 3.560 3.960 -0.126 0.000 0.686 85 G HA3 -0.286 3.616 3.960 -0.110 -0.008 0.686 85 G C -2.122 172.678 174.900 -0.166 0.000 1.285 85 G CA -0.244 44.784 45.100 -0.120 0.000 0.800 85 G HN -0.364 7.884 8.290 -0.069 0.000 0.611 86 I N -3.263 117.151 120.570 -0.261 0.000 2.693 86 I HA 0.204 4.248 4.170 -0.210 0.000 0.303 86 I C -1.747 174.221 176.117 -0.248 0.000 1.025 86 I CA -3.596 57.519 61.300 -0.308 0.000 1.086 86 I CB 3.583 41.204 38.000 -0.631 0.000 1.268 86 I HN -0.548 7.488 8.210 -0.290 0.000 0.440 87 E N 5.741 125.838 120.200 -0.172 0.000 1.964 87 E HA 0.147 4.588 4.350 -0.147 -0.180 0.264 87 E C -1.485 175.063 176.600 -0.087 0.000 1.120 87 E CA -1.235 55.090 56.400 -0.124 0.000 1.061 87 E CB -0.796 28.856 29.700 -0.081 0.000 1.190 87 E HN 0.259 8.530 8.360 -0.148 0.000 0.459 88 E N 3.377 123.521 120.200 -0.093 0.000 2.524 88 E HA 0.277 4.659 4.350 0.053 0.000 0.219 88 E C -1.363 175.241 176.600 0.006 0.000 0.776 88 E CA -2.220 54.202 56.400 0.037 0.000 0.944 88 E CB 4.233 34.077 29.700 0.239 0.000 1.719 88 E HN -0.140 8.080 8.360 -0.155 0.047 0.384 89 G N -3.813 105.048 108.800 0.102 0.000 4.636 89 G HA2 0.035 4.088 3.960 0.154 0.000 0.212 89 G HA3 0.035 4.440 3.960 0.305 -0.262 0.212 89 G C -0.168 174.896 174.900 0.274 0.000 0.829 89 G CA -0.239 45.031 45.100 0.283 0.000 0.833 89 G HN 0.261 8.629 8.290 0.130 0.000 0.510 90 C N -0.355 118.904 119.300 -0.069 0.000 2.846 90 C HA -0.290 4.061 4.460 -0.182 0.000 0.314 90 C C 0.787 175.630 174.990 -0.244 0.000 1.254 90 C CA 1.913 60.724 59.018 -0.344 0.000 1.367 90 C CB -0.360 26.597 27.740 -1.305 0.000 1.923 90 C HN -0.271 7.910 8.230 -0.081 0.000 0.547 91 L N -3.787 117.250 121.223 -0.311 0.000 2.270 91 L HA -0.388 3.695 4.340 -0.428 0.000 0.417 91 L C 0.232 176.865 176.870 -0.396 0.000 1.140 91 L CA 1.214 55.826 54.840 -0.381 0.000 1.101 91 L CB -0.500 41.354 42.059 -0.342 0.000 0.148 91 L HN 0.294 8.324 8.230 -0.333 0.000 0.559 92 S N -0.590 114.653 115.700 -0.761 0.000 3.297 92 S HA -0.380 3.871 4.470 -0.364 0.000 0.393 92 S C -1.037 173.475 174.600 -0.146 0.000 0.972 92 S CA 1.508 59.464 58.200 -0.406 0.000 1.182 92 S CB -1.033 62.064 63.200 -0.172 0.000 0.888 92 S HN 0.394 7.804 8.310 -1.500 0.000 0.465 93 I N -5.628 114.852 120.570 -0.151 0.000 5.704 93 I HA -0.067 4.073 4.170 -0.051 0.000 0.308 93 I C -1.796 174.261 176.117 -0.100 0.000 1.816 93 I CA -0.987 60.263 61.300 -0.082 0.000 2.037 93 I CB -0.089 37.873 38.000 -0.063 0.000 3.379 93 I HN -0.169 7.841 8.210 -0.228 0.063 0.169 94 P HA 0.187 4.667 4.420 -0.090 -0.115 0.246 94 P C -1.122 176.168 177.300 -0.017 0.000 1.686 94 P CA -0.443 62.616 63.100 -0.068 0.000 0.867 94 P CB -1.204 30.455 31.700 -0.068 0.000 1.733 95 E N 0.843 121.031 120.200 -0.020 0.000 2.561 95 E HA 0.070 4.428 4.350 0.014 0.000 0.254 95 E C -0.910 175.715 176.600 0.042 0.000 1.213 95 E CA -1.711 54.691 56.400 0.004 0.000 0.995 95 E CB 1.004 30.695 29.700 -0.015 0.000 1.233 95 E HN -0.448 7.781 8.360 -0.049 0.101 0.556 96 Q N -2.946 116.884 119.800 0.050 0.000 0.611 96 Q HA -0.300 4.082 4.340 0.070 0.000 0.202 96 Q C -1.646 174.459 176.000 0.176 0.000 1.113 96 Q CA 1.407 57.272 55.803 0.103 0.000 0.197 96 Q CB 0.309 29.101 28.738 0.090 0.000 5.589 96 Q HN 0.130 8.418 8.270 0.030 0.000 0.297 97 R N -1.931 118.675 120.500 0.176 0.000 2.888 97 R HA 0.885 5.417 4.340 0.058 -0.157 0.264 97 R C -1.892 174.338 176.300 -0.117 0.000 1.045 97 R CA -1.333 54.800 56.100 0.055 0.000 0.962 97 R CB 2.674 32.973 30.300 -0.002 0.000 1.210 97 R HN 0.171 8.542 8.270 0.167 0.000 0.479 98 A N -2.592 120.013 122.820 -0.358 0.000 2.395 98 A HA 0.157 4.270 4.320 -0.344 0.000 0.296 98 A C -3.658 173.665 177.584 -0.435 0.000 0.983 98 A CA 0.070 51.761 52.037 -0.576 0.000 0.581 98 A CB 1.593 19.711 19.000 -1.470 0.000 1.426 98 A HN 0.746 8.906 8.150 -0.242 -0.155 0.503 99 L N -1.661 119.339 121.223 -0.371 0.000 2.839 99 L HA 0.499 4.977 4.340 -0.234 -0.279 0.259 99 L C 0.968 177.719 176.870 -0.198 0.000 1.369 99 L CA -0.998 53.701 54.840 -0.236 0.000 0.845 99 L CB -0.311 41.655 42.059 -0.156 0.000 1.181 99 L HN 0.202 8.200 8.230 -0.387 0.000 0.529 100 V N 1.010 120.787 119.914 -0.229 0.000 2.282 100 V HA -0.240 3.887 4.120 0.013 0.000 0.249 100 V C -1.435 174.670 176.094 0.019 0.000 1.057 100 V CA 2.630 64.921 62.300 -0.015 0.000 1.032 100 V CB -2.398 29.549 31.823 0.207 0.000 0.645 100 V HN 0.369 8.350 8.190 -0.347 0.000 0.447 101 P HA -0.098 4.326 4.420 0.006 0.000 0.271 101 P C -1.620 175.661 177.300 -0.032 0.000 1.244 101 P CA 0.213 63.295 63.100 -0.030 0.000 0.793 101 P CB 0.676 32.333 31.700 -0.072 0.000 0.984 102 R N -1.593 118.896 120.500 -0.019 0.000 2.533 102 R HA 0.233 4.624 4.340 -0.026 -0.067 0.268 102 R C -2.142 174.150 176.300 -0.014 0.000 1.303 102 R CA -1.121 54.969 56.100 -0.016 0.000 1.429 102 R CB 0.670 30.968 30.300 -0.004 0.000 1.361 102 R HN 0.135 8.397 8.270 -0.013 0.000 0.745 103 A N -0.965 121.844 122.820 -0.018 0.000 2.413 103 A HA 0.527 5.004 4.320 -0.008 -0.163 0.307 103 A C -1.710 175.868 177.584 -0.010 0.000 1.087 103 A CA -1.783 50.248 52.037 -0.011 0.000 0.750 103 A CB 3.468 22.464 19.000 -0.007 0.000 1.296 103 A HN -0.650 7.485 8.150 -0.026 0.000 0.423 104 E N 0.729 120.926 120.200 -0.005 0.000 2.941 104 E HA 0.258 4.605 4.350 -0.004 0.000 0.180 104 E C -1.022 175.580 176.600 0.003 0.000 1.130 104 E CA 0.305 56.703 56.400 -0.003 0.000 1.243 104 E CB 3.315 33.013 29.700 -0.003 0.000 1.582 104 E HN -0.015 8.343 8.360 -0.004 0.000 0.499 105 K N -0.916 119.487 120.400 0.004 0.000 2.422 105 K HA 0.526 4.990 4.320 0.012 -0.136 0.251 105 K C -2.104 174.499 176.600 0.005 0.000 0.933 105 K CA -1.700 54.592 56.287 0.008 0.000 0.798 105 K CB 3.703 36.209 32.500 0.010 0.000 1.238 105 K HN -0.280 7.857 8.250 0.002 0.113 0.428 106 V N -0.288 119.629 119.914 0.006 0.000 2.524 106 V HA 0.453 4.677 4.120 -0.003 -0.106 0.297 106 V C -2.118 173.974 176.094 -0.004 0.000 1.035 106 V CA -2.518 59.781 62.300 -0.001 0.000 0.867 106 V CB 2.213 34.033 31.823 -0.005 0.000 1.004 106 V HN 0.914 9.111 8.190 0.012 0.000 0.426 107 K N 8.472 128.867 120.400 -0.008 0.000 2.138 107 K HA 0.544 5.011 4.320 -0.011 -0.154 0.263 107 K C -1.220 175.359 176.600 -0.036 0.000 0.965 107 K CA -2.108 54.170 56.287 -0.014 0.000 0.868 107 K CB 2.900 35.398 32.500 -0.002 0.000 1.083 107 K HN 0.168 8.296 8.250 -0.007 0.117 0.443 108 I N -0.341 120.192 120.570 -0.061 0.000 2.822 108 I HA 0.400 4.513 4.170 -0.096 0.000 0.312 108 I C -1.530 174.512 176.117 -0.126 0.000 1.011 108 I CA -2.460 58.771 61.300 -0.116 0.000 1.105 108 I CB 2.659 40.541 38.000 -0.197 0.000 1.291 108 I HN 0.657 8.735 8.210 -0.050 0.102 0.474 109 R N 0.908 121.321 120.500 -0.145 0.000 2.521 109 R HA 0.393 4.666 4.340 -0.112 0.000 0.295 109 R C -2.058 174.131 176.300 -0.184 0.000 1.183 109 R CA -0.951 55.078 56.100 -0.118 0.000 0.957 109 R CB 1.847 32.109 30.300 -0.064 0.000 1.171 109 R HN -0.025 8.157 8.270 -0.146 0.000 0.494 110 A N 2.997 125.631 122.820 -0.310 0.000 3.423 110 A HA 0.502 4.679 4.320 -0.238 0.000 0.226 110 A C -2.406 175.036 177.584 -0.237 0.000 1.055 110 A CA -1.894 49.916 52.037 -0.379 0.000 0.786 110 A CB 3.080 21.627 19.000 -0.755 0.000 1.400 110 A HN 0.602 8.387 8.150 -0.337 0.163 0.673 111 L N -2.501 118.614 121.223 -0.179 0.000 2.506 111 L HA 0.433 5.142 4.340 0.339 -0.165 0.257 111 L C -2.273 174.866 176.870 0.449 0.000 0.964 111 L CA -0.657 54.296 54.840 0.188 0.000 0.836 111 L CB 4.472 46.579 42.059 0.080 0.000 1.384 111 L HN -0.059 7.995 8.230 -0.293 0.000 0.410 112 D N 3.601 124.320 120.400 0.531 0.000 2.507 112 D HA 0.272 5.221 4.640 0.515 0.000 0.280 112 D C 0.376 176.755 176.300 0.132 0.000 1.219 112 D CA -1.666 52.524 54.000 0.316 0.000 1.085 112 D CB 1.264 42.018 40.800 -0.076 0.000 1.134 112 D HN 0.248 8.874 8.370 0.427 0.000 0.583 113 R N -2.987 117.541 120.500 0.046 0.000 3.081 113 R HA 0.036 4.394 4.340 0.030 0.000 0.280 113 R C -0.980 175.321 176.300 0.002 0.000 1.372 113 R CA 0.962 57.070 56.100 0.014 0.000 1.242 113 R CB -1.284 29.001 30.300 -0.026 0.000 1.316 113 R HN 0.207 8.483 8.270 0.011 0.000 0.585 114 D N -0.530 119.878 120.400 0.014 0.000 2.602 114 D HA 0.110 4.750 4.640 -0.000 0.000 0.284 114 D C 0.509 176.820 176.300 0.018 0.000 1.065 114 D CA 0.415 54.419 54.000 0.007 0.000 0.923 114 D CB 1.759 42.558 40.800 -0.002 0.000 1.373 114 D HN -0.383 8.079 8.370 0.035 -0.071 0.492 115 G N -0.908 107.913 108.800 0.036 0.000 2.338 115 G HA2 -0.249 3.738 3.960 0.045 0.000 0.115 115 G HA3 -0.249 3.727 3.960 0.027 0.000 0.115 115 G C -1.397 173.532 174.900 0.049 0.000 1.053 115 G CA -0.087 45.036 45.100 0.039 0.000 0.733 115 G HN -0.507 8.043 8.290 0.050 -0.230 0.482 116 K N 0.205 120.649 120.400 0.073 0.000 2.502 116 K HA 0.447 4.805 4.320 0.064 0.000 0.254 116 K C -2.519 174.175 176.600 0.157 0.000 0.947 116 K CA -3.672 52.665 56.287 0.084 0.000 0.834 116 K CB 2.295 34.826 32.500 0.052 0.000 1.112 116 K HN -0.364 8.163 8.250 0.086 -0.226 0.427 117 P HA 0.009 4.620 4.420 0.127 -0.115 0.271 117 P C -1.815 175.617 177.300 0.220 0.000 1.233 117 P CA -0.022 63.158 63.100 0.135 0.000 0.764 117 P CB 0.091 31.830 31.700 0.064 0.000 0.825 118 F N -0.297 119.660 119.950 0.011 0.000 2.547 118 F HA 0.347 4.882 4.527 0.013 0.000 0.316 118 F C -1.907 173.902 175.800 0.014 0.000 1.121 118 F CA -2.805 55.203 58.000 0.014 0.000 0.911 118 F CB 3.059 42.070 39.000 0.018 0.000 1.179 118 F HN -0.507 7.796 8.300 0.116 0.067 0.443 119 E N 5.234 125.494 120.200 0.100 0.000 2.055 119 E HA 0.222 4.591 4.350 -0.097 -0.077 0.274 119 E C -1.609 175.042 176.600 0.086 0.000 0.949 119 E CA -0.625 55.781 56.400 0.010 0.000 0.775 119 E CB 0.308 30.020 29.700 0.019 0.000 1.097 119 E HN 0.371 8.836 8.360 0.175 0.000 0.404 120 L N 2.212 123.463 121.223 0.046 0.000 2.540 120 L HA 0.358 4.755 4.340 0.095 0.000 0.256 120 L C -1.566 175.337 176.870 0.055 0.000 1.001 120 L CA -2.028 52.875 54.840 0.106 0.000 0.843 120 L CB 5.340 47.553 42.059 0.255 0.000 1.436 120 L HN -0.093 8.004 8.230 -0.069 0.092 0.410 121 E N -1.091 119.145 120.200 0.059 0.000 2.313 121 E HA 0.094 4.561 4.350 0.020 -0.104 0.272 121 E C -1.323 175.310 176.600 0.055 0.000 1.038 121 E CA -1.456 54.968 56.400 0.039 0.000 0.863 121 E CB 0.658 30.377 29.700 0.032 0.000 1.060 121 E HN 0.194 8.595 8.360 0.069 0.000 0.402 122 A N 2.318 125.163 122.820 0.041 0.000 2.304 122 A HA 0.514 4.878 4.320 0.074 0.000 0.314 122 A C -1.897 175.711 177.584 0.039 0.000 1.187 122 A CA -1.611 50.457 52.037 0.053 0.000 0.810 122 A CB 2.600 21.628 19.000 0.046 0.000 1.183 122 A HN 0.634 8.676 8.150 0.024 0.123 0.487 123 D N 1.911 122.338 120.400 0.046 0.000 2.636 123 D HA 0.464 5.121 4.640 0.028 0.000 0.275 123 D C -0.105 176.219 176.300 0.041 0.000 1.130 123 D CA -2.036 51.985 54.000 0.035 0.000 1.031 123 D CB 3.626 44.444 40.800 0.031 0.000 1.451 123 D HN 0.001 8.673 8.370 0.058 -0.267 0.505 124 G N -2.033 106.787 108.800 0.032 0.000 2.663 124 G HA2 -0.249 3.729 3.960 0.029 0.000 0.686 124 G HA3 -0.249 3.738 3.960 0.045 0.000 0.686 124 G C 0.136 175.056 174.900 0.033 0.000 1.288 124 G CA -0.447 44.674 45.100 0.035 0.000 0.836 124 G HN -0.149 8.156 8.290 0.026 0.000 0.584 125 L N 0.232 121.476 121.223 0.034 0.000 2.131 125 L HA -0.298 4.057 4.340 0.024 0.000 0.210 125 L C 1.737 178.632 176.870 0.042 0.000 1.092 125 L CA 2.803 57.663 54.840 0.033 0.000 0.759 125 L CB -0.619 41.460 42.059 0.034 0.000 0.903 125 L HN 0.442 8.693 8.230 0.035 0.000 0.435 126 L N -3.452 117.800 121.223 0.049 0.000 2.049 126 L HA -0.271 4.090 4.340 0.034 0.000 0.203 126 L C 2.103 178.992 176.870 0.031 0.000 1.074 126 L CA 2.305 57.168 54.840 0.039 0.000 0.749 126 L CB -2.223 39.863 42.059 0.044 0.000 0.907 126 L HN -0.350 7.896 8.230 0.056 0.018 0.439 127 A N 0.220 123.064 122.820 0.039 0.000 1.915 127 A HA -0.411 3.929 4.320 0.034 0.000 0.220 127 A C 2.609 180.207 177.584 0.023 0.000 1.198 127 A CA 3.046 55.103 52.037 0.034 0.000 0.647 127 A CB -0.913 18.110 19.000 0.038 0.000 0.825 127 A HN -0.279 7.901 8.150 0.050 0.000 0.456 128 I N -4.733 115.851 120.570 0.025 0.000 2.546 128 I HA -0.347 3.832 4.170 0.014 0.000 0.255 128 I C 1.968 178.115 176.117 0.050 0.000 1.163 128 I CA 3.170 64.482 61.300 0.021 0.000 1.457 128 I CB -0.163 37.843 38.000 0.009 0.000 1.092 128 I HN -0.337 7.889 8.210 0.028 0.000 0.434 129 C N 0.046 119.384 119.300 0.064 0.000 2.485 129 C HA -0.123 4.527 4.460 0.316 0.000 0.278 129 C C 2.188 177.155 174.990 -0.038 0.000 1.356 129 C CA 3.891 62.983 59.018 0.123 0.000 1.747 129 C CB 0.497 28.288 27.740 0.085 0.000 2.001 129 C HN -0.331 7.754 8.230 0.045 0.172 0.501 130 I N -0.749 119.794 120.570 -0.046 0.000 3.030 130 I HA -0.220 4.008 4.170 -0.156 -0.152 0.270 130 I C 1.482 177.562 176.117 -0.061 0.000 1.211 130 I CA 2.420 63.666 61.300 -0.089 0.000 1.479 130 I CB -0.899 37.065 38.000 -0.060 0.000 1.105 130 I HN 0.739 8.845 8.210 -0.013 0.097 0.447 131 Q N 0.823 120.611 119.800 -0.019 0.000 2.163 131 Q HA -0.348 3.982 4.340 -0.016 0.000 0.198 131 Q C 1.276 177.272 176.000 -0.005 0.000 0.954 131 Q CA 2.836 58.633 55.803 -0.010 0.000 0.851 131 Q CB -0.183 28.555 28.738 -0.000 0.000 0.928 131 Q HN -0.203 8.046 8.270 -0.003 0.019 0.459 132 H N 1.230 120.219 119.070 -0.134 0.000 2.272 132 H HA -0.448 3.965 4.556 -0.239 0.000 0.289 132 H C 2.721 177.785 175.328 -0.441 0.000 1.100 132 H CA 2.891 58.771 56.048 -0.280 0.000 1.209 132 H CB -0.112 29.477 29.762 -0.288 0.000 1.348 132 H HN -0.055 8.082 8.280 0.065 0.181 0.481 133 E N -0.208 119.821 120.200 -0.286 0.000 2.045 133 E HA -0.376 4.017 4.350 -0.150 -0.133 0.212 133 E C 1.809 178.469 176.600 0.099 0.000 1.039 133 E CA 2.904 59.206 56.400 -0.164 0.000 0.860 133 E CB -0.126 29.461 29.700 -0.189 0.000 0.776 133 E HN -0.372 7.761 8.360 -0.266 0.068 0.467 134 M N -8.025 111.585 119.600 0.017 0.000 2.608 134 M HA 0.151 4.677 4.480 0.077 0.000 0.224 134 M C -0.001 176.327 176.300 0.047 0.000 1.204 134 M CA 0.776 56.101 55.300 0.042 0.000 0.984 134 M CB -0.997 31.602 32.600 -0.002 0.000 1.691 134 M HN -0.612 7.606 8.290 -0.031 0.054 0.469 135 D N -0.253 120.183 120.400 0.061 0.000 2.469 135 D HA 0.230 4.985 4.640 0.041 -0.090 0.213 135 D C 0.240 176.624 176.300 0.140 0.000 1.135 135 D CA 1.003 55.037 54.000 0.056 0.000 0.834 135 D CB 1.550 42.359 40.800 0.016 0.000 1.009 135 D HN 0.185 8.317 8.370 0.046 0.266 0.507 136 H N 0.397 119.556 119.070 0.148 0.000 2.388 136 H HA -0.182 4.544 4.556 0.284 0.000 0.304 136 H C 1.326 176.779 175.328 0.208 0.000 1.049 136 H CA 2.585 58.781 56.048 0.246 0.000 1.371 136 H CB 1.861 31.774 29.762 0.251 0.000 1.436 136 H HN -0.702 7.652 8.280 0.249 0.075 0.544 137 L N -6.060 115.296 121.223 0.222 0.000 2.269 137 L HA 0.238 4.567 4.340 -0.018 0.000 0.200 137 L C 1.126 177.958 176.870 -0.063 0.000 1.069 137 L CA 2.752 57.614 54.840 0.037 0.000 0.804 137 L CB 0.581 42.653 42.059 0.022 0.000 0.987 137 L HN -0.596 7.750 8.230 0.236 0.026 0.468 138 V N -2.532 117.370 119.914 -0.020 0.000 3.650 138 V HA 0.079 4.155 4.120 -0.074 0.000 0.271 138 V C 0.640 176.719 176.094 -0.025 0.000 1.281 138 V CA 0.219 62.494 62.300 -0.042 0.000 1.120 138 V CB 0.110 31.920 31.823 -0.021 0.000 0.856 138 V HN -0.066 7.989 8.190 0.017 0.145 0.443 139 G N 0.370 109.177 108.800 0.011 0.000 2.880 139 G HA2 -0.120 3.850 3.960 0.017 0.000 0.209 139 G HA3 -0.120 3.946 3.960 0.043 -0.081 0.209 139 G C -0.535 174.404 174.900 0.064 0.000 1.157 139 G CA -0.726 44.393 45.100 0.032 0.000 0.779 139 G HN 0.075 8.243 8.290 0.034 0.142 0.539 140 K N -1.791 118.630 120.400 0.034 0.000 2.403 140 K HA -0.372 4.149 4.320 0.335 0.000 0.244 140 K C -1.438 175.364 176.600 0.337 0.000 1.095 140 K CA 1.016 57.351 56.287 0.081 0.000 1.146 140 K CB -1.621 30.579 32.500 -0.500 0.000 0.784 140 K HN -0.475 7.700 8.250 -0.024 0.061 0.504 141 L N 1.266 122.831 121.223 0.569 0.000 2.675 141 L HA -0.011 4.477 4.340 0.247 0.000 0.178 141 L C 1.032 178.057 176.870 0.258 0.000 1.135 141 L CA -0.327 54.699 54.840 0.309 0.000 0.855 141 L CB 0.496 42.637 42.059 0.137 0.000 1.235 141 L HN -0.035 8.680 8.230 0.808 0.000 0.499 142 F N -2.271 117.614 119.950 -0.108 0.000 3.247 142 F HA -0.438 3.900 4.527 -0.315 0.000 0.318 142 F C 0.700 176.082 175.800 -0.698 0.000 1.543 142 F CA 3.087 60.721 58.000 -0.610 0.000 1.299 142 F CB 0.062 38.408 39.000 -1.090 0.000 0.761 142 F HN -0.192 8.259 8.300 0.252 0.000 0.695 143 M N -3.906 115.189 119.600 -0.841 0.000 1.749 143 M HA 0.051 4.415 4.480 -0.194 0.000 0.171 143 M C -0.277 175.804 176.300 -0.365 0.000 1.726 143 M CA 0.569 55.625 55.300 -0.407 0.000 0.826 143 M CB 0.784 33.261 32.600 -0.205 0.000 1.588 143 M HN -0.574 6.879 8.290 -1.394 0.000 0.624 144 D N -2.626 117.535 120.400 -0.399 0.000 2.355 144 D HA 0.118 4.806 4.640 0.080 0.000 0.206 144 D C -0.735 175.564 176.300 -0.003 0.000 1.010 144 D CA 0.850 54.786 54.000 -0.108 0.000 0.875 144 D CB 0.317 41.019 40.800 -0.163 0.000 0.966 144 D HN -0.147 7.914 8.370 -0.514 0.000 0.512 145 Y N -5.178 114.745 120.300 -0.629 0.000 3.305 145 Y HA -0.437 2.890 4.550 -2.040 0.000 0.212 145 Y C -1.412 174.177 175.900 -0.518 0.000 1.248 145 Y CA 0.155 57.764 58.100 -0.819 0.000 1.359 145 Y CB -2.958 35.409 38.460 -0.155 0.000 1.407 145 Y HN -0.349 7.201 8.280 -1.155 0.037 0.572 146 L N -6.272 114.686 121.223 -0.443 0.000 3.998 146 L HA -0.408 3.812 4.340 -0.198 0.000 0.507 146 L C -0.823 175.969 176.870 -0.130 0.000 1.074 146 L CA 1.199 55.894 54.840 -0.243 0.000 0.697 146 L CB -2.629 39.284 42.059 -0.243 0.000 1.183 146 L HN -0.096 7.721 8.230 -0.677 0.006 0.745 147 S N 0.000 115.661 115.700 -0.065 0.000 2.498 147 S HA 0.000 4.454 4.470 -0.027 0.000 0.327 147 S CA 0.000 58.189 58.200 -0.018 0.000 1.107 147 S CB 0.000 63.205 63.200 0.009 0.000 0.593 147 S HN 0.000 8.275 8.310 -0.058 0.000 0.517