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 2k4h_1_A DATA FIRST_RESID 2 DATA SEQUENCE GARNSVLRGK KADELERIRL RPGGKKKYRL KHIVWAANKL DRFGLAESLL DATA SEQUENCE ESKEGCQKIL TVLDPMVPTG SENLKSLFNT VCVIWCIHAE EKVKDTEGAK DATA SEQUENCE QIVRRHLVAE TGTAEKMPST SRPTAPSSEK GGNY 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 2 G C 0.000 174.904 174.900 0.007 0.000 0.946 2 G CA 0.000 45.105 45.100 0.008 0.000 0.502 3 A N 0.119 122.943 122.820 0.007 0.000 2.387 3 A HA 0.453 4.776 4.320 0.006 0.000 0.298 3 A C -1.189 176.400 177.584 0.008 0.000 1.165 3 A CA -0.411 51.630 52.037 0.006 0.000 0.814 3 A CB 0.997 19.999 19.000 0.004 0.000 1.357 3 A HN -0.191 7.963 8.150 0.007 0.000 0.443 4 R N -1.499 119.005 120.500 0.007 0.000 3.672 4 R HA -0.206 4.138 4.340 0.007 0.000 0.560 4 R C -1.170 175.136 176.300 0.011 0.000 0.241 4 R CA 1.008 57.113 56.100 0.008 0.000 1.736 4 R CB -0.386 29.919 30.300 0.009 0.000 0.986 4 R HN 0.590 8.863 8.270 0.006 0.000 0.574 5 N N -1.527 117.180 118.700 0.012 0.000 2.564 5 N HA 0.016 4.764 4.740 0.014 0.000 0.202 5 N C -0.498 175.022 175.510 0.017 0.000 1.052 5 N CA 1.212 54.270 53.050 0.014 0.000 0.872 5 N CB 0.774 39.268 38.487 0.012 0.000 1.303 5 N HN 0.171 8.558 8.380 0.011 0.000 0.440 6 S N 0.801 116.511 115.700 0.016 0.000 2.472 6 S HA 0.305 4.789 4.470 0.023 0.000 0.303 6 S C -0.076 174.536 174.600 0.021 0.000 1.099 6 S CA -0.649 57.563 58.200 0.020 0.000 1.077 6 S CB 1.942 65.153 63.200 0.018 0.000 1.031 6 S HN -0.321 7.997 8.310 0.014 0.000 0.487 7 V N 3.166 123.096 119.914 0.026 0.000 2.788 7 V HA -0.047 4.087 4.120 0.023 0.000 0.241 7 V C -0.227 175.885 176.094 0.030 0.000 1.083 7 V CA 0.522 62.840 62.300 0.028 0.000 1.103 7 V CB 0.691 32.536 31.823 0.037 0.000 0.800 7 V HN 0.319 8.527 8.190 0.029 0.000 0.476 8 L N 0.284 121.525 121.223 0.030 0.000 2.514 8 L HA -0.110 4.247 4.340 0.028 0.000 0.280 8 L C -0.216 176.666 176.870 0.020 0.000 1.223 8 L CA 0.108 54.963 54.840 0.026 0.000 0.864 8 L CB 0.310 42.385 42.059 0.026 0.000 1.118 8 L HN -0.324 7.925 8.230 0.032 0.000 0.494 9 R N 2.311 122.821 120.500 0.016 0.000 2.527 9 R HA 0.114 4.460 4.340 0.011 0.000 0.243 9 R C 1.498 177.804 176.300 0.009 0.000 1.206 9 R CA -0.266 55.840 56.100 0.011 0.000 1.134 9 R CB 1.563 31.868 30.300 0.009 0.000 1.347 9 R HN 0.024 8.303 8.270 0.015 0.000 0.580 10 G N 0.495 109.298 108.800 0.006 0.000 2.424 10 G HA2 -0.198 3.767 3.960 0.008 0.000 0.214 10 G HA3 -0.198 3.765 3.960 0.005 0.000 0.214 10 G C 1.208 176.111 174.900 0.004 0.000 1.202 10 G CA 1.760 46.863 45.100 0.006 0.000 0.793 10 G HN 0.239 8.533 8.290 0.006 0.000 0.534 11 K N 0.261 120.662 120.400 0.001 0.000 2.057 11 K HA -0.132 4.188 4.320 0.000 0.000 0.206 11 K C 2.499 179.097 176.600 -0.004 0.000 1.050 11 K CA 2.639 58.926 56.287 -0.001 0.000 0.935 11 K CB -0.185 32.312 32.500 -0.003 0.000 0.715 11 K HN -0.034 8.217 8.250 0.001 0.000 0.439 12 K N -2.413 117.984 120.400 -0.006 0.000 2.044 12 K HA -0.376 3.931 4.320 -0.021 0.000 0.210 12 K C 2.037 178.630 176.600 -0.011 0.000 1.049 12 K CA 3.362 59.641 56.287 -0.014 0.000 0.927 12 K CB -0.353 32.141 32.500 -0.011 0.000 0.713 12 K HN 0.134 8.383 8.250 -0.003 0.000 0.443 13 A N -1.033 121.787 122.820 0.001 0.000 1.940 13 A HA -0.274 4.052 4.320 0.010 0.000 0.219 13 A C 1.662 179.253 177.584 0.013 0.000 1.176 13 A CA 3.333 55.376 52.037 0.010 0.000 0.631 13 A CB -1.002 18.008 19.000 0.016 0.000 0.814 13 A HN -0.443 7.708 8.150 0.003 0.000 0.446 14 D N -4.875 115.530 120.400 0.009 0.000 2.265 14 D HA -0.269 4.380 4.640 0.015 0.000 0.208 14 D C 0.663 176.969 176.300 0.010 0.000 0.977 14 D CA 3.087 57.093 54.000 0.010 0.000 0.871 14 D CB -0.166 40.638 40.800 0.006 0.000 0.925 14 D HN -0.287 7.985 8.370 0.006 0.101 0.485 15 E N -2.998 117.203 120.200 0.002 0.000 2.127 15 E HA -0.153 4.200 4.350 0.004 0.000 0.191 15 E C 1.768 178.370 176.600 0.004 0.000 0.964 15 E CA 1.864 58.263 56.400 -0.002 0.000 0.832 15 E CB 1.229 30.917 29.700 -0.020 0.000 0.790 15 E HN -0.571 7.614 8.360 -0.003 0.173 0.465 16 L N 0.920 122.141 121.223 -0.002 0.000 2.027 16 L HA -0.240 4.086 4.340 -0.024 0.000 0.206 16 L C 1.791 178.707 176.870 0.077 0.000 1.074 16 L CA 3.234 58.079 54.840 0.007 0.000 0.745 16 L CB -0.259 41.794 42.059 -0.010 0.000 0.898 16 L HN -0.247 7.908 8.230 -0.008 0.071 0.433 17 E N -3.187 117.054 120.200 0.067 0.000 2.338 17 E HA -0.292 4.126 4.350 0.113 0.000 0.197 17 E C 1.700 178.341 176.600 0.069 0.000 1.007 17 E CA 2.200 58.648 56.400 0.080 0.000 0.849 17 E CB -0.169 29.564 29.700 0.056 0.000 0.774 17 E HN 0.068 8.347 8.360 0.045 0.107 0.506 18 R N -3.009 117.524 120.500 0.056 0.000 2.100 18 R HA -0.072 4.290 4.340 0.037 0.000 0.220 18 R C 1.188 177.523 176.300 0.057 0.000 1.091 18 R CA 0.672 56.798 56.100 0.044 0.000 0.986 18 R CB 0.726 31.043 30.300 0.028 0.000 0.888 18 R HN -0.291 7.832 8.270 0.048 0.176 0.444 19 I N 1.069 121.691 120.570 0.087 0.000 2.683 19 I HA -0.311 4.061 4.170 0.082 -0.152 0.286 19 I C -0.772 175.423 176.117 0.131 0.000 1.175 19 I CA 1.740 63.115 61.300 0.125 0.000 1.429 19 I CB -0.133 37.976 38.000 0.181 0.000 1.371 19 I HN -0.625 7.546 8.210 0.083 0.089 0.569 20 R N 5.557 126.091 120.500 0.057 0.000 2.368 20 R HA 0.285 4.690 4.340 -0.048 -0.094 0.302 20 R C 0.719 176.944 176.300 -0.124 0.000 1.002 20 R CA -1.131 54.950 56.100 -0.032 0.000 0.929 20 R CB 1.057 31.340 30.300 -0.029 0.000 1.073 20 R HN 0.027 8.330 8.270 0.054 0.000 0.464 21 L N 2.969 124.006 121.223 -0.310 0.000 2.127 21 L HA -0.142 3.767 4.340 -0.718 0.000 0.211 21 L C 1.079 177.814 176.870 -0.225 0.000 1.089 21 L CA 2.591 57.147 54.840 -0.474 0.000 0.757 21 L CB 0.195 41.929 42.059 -0.542 0.000 0.899 21 L HN 0.531 8.477 8.230 -0.279 0.117 0.434 22 R N -3.899 116.517 120.500 -0.140 0.000 2.854 22 R HA 0.295 4.588 4.340 -0.080 0.000 0.271 22 R C -1.945 174.325 176.300 -0.051 0.000 0.996 22 R CA -2.566 53.483 56.100 -0.084 0.000 0.961 22 R CB 1.670 31.925 30.300 -0.075 0.000 1.182 22 R HN -0.779 7.383 8.270 -0.136 0.026 0.479 23 P HA -0.034 4.528 4.420 -0.017 -0.152 0.219 23 P C -0.699 176.589 177.300 -0.020 0.000 1.150 23 P CA 1.113 64.200 63.100 -0.022 0.000 0.814 23 P CB 0.947 32.636 31.700 -0.018 0.000 0.787 24 G N -3.332 105.453 108.800 -0.024 0.000 4.110 24 G HA2 0.044 3.994 3.960 -0.017 0.000 0.292 24 G HA3 0.044 3.993 3.960 -0.018 0.000 0.292 24 G C -0.792 174.094 174.900 -0.024 0.000 1.020 24 G CA -0.450 44.638 45.100 -0.021 0.000 0.808 24 G HN -0.270 8.003 8.290 -0.029 0.000 0.474 25 G N -0.433 108.347 108.800 -0.033 0.000 2.568 25 G HA2 0.066 4.007 3.960 -0.031 0.000 0.293 25 G HA3 0.066 3.997 3.960 -0.048 0.000 0.293 25 G C -1.284 173.596 174.900 -0.033 0.000 1.347 25 G CA -0.980 44.098 45.100 -0.037 0.000 1.039 25 G HN -0.515 7.647 8.290 -0.037 0.106 0.523 26 K N -2.813 117.567 120.400 -0.033 0.000 2.438 26 K HA 0.143 4.451 4.320 -0.021 0.000 0.206 26 K C -0.781 175.802 176.600 -0.028 0.000 1.081 26 K CA -0.308 55.964 56.287 -0.025 0.000 1.053 26 K CB 0.826 33.315 32.500 -0.018 0.000 0.908 26 K HN 0.111 8.339 8.250 -0.037 0.000 0.556 27 K N 0.775 121.147 120.400 -0.046 0.000 2.172 27 K HA 0.096 4.401 4.320 -0.025 0.000 0.276 27 K C -0.765 175.788 176.600 -0.079 0.000 1.013 27 K CA -0.579 55.677 56.287 -0.051 0.000 0.913 27 K CB 1.249 33.710 32.500 -0.066 0.000 1.055 27 K HN -0.249 7.968 8.250 -0.055 0.000 0.461 28 K N 1.130 121.507 120.400 -0.039 0.000 2.350 28 K HA 0.379 4.733 4.320 -0.091 -0.089 0.241 28 K C -0.374 176.230 176.600 0.007 0.000 0.994 28 K CA -1.810 54.458 56.287 -0.031 0.000 0.839 28 K CB 2.872 35.394 32.500 0.036 0.000 1.244 28 K HN 0.035 8.285 8.250 0.001 0.000 0.443 29 Y N -0.595 119.726 120.300 0.035 0.000 2.497 29 Y HA -0.178 4.386 4.550 0.024 0.000 0.334 29 Y C -0.883 175.152 175.900 0.225 0.000 1.199 29 Y CA 2.716 60.876 58.100 0.099 0.000 1.425 29 Y CB 0.762 39.230 38.460 0.013 0.000 1.291 29 Y HN -0.244 8.129 8.280 0.155 0.000 0.562 30 R N 1.070 121.931 120.500 0.603 0.000 2.781 30 R HA 0.166 4.627 4.340 0.201 0.000 0.269 30 R C 0.670 177.086 176.300 0.192 0.000 1.025 30 R CA -1.148 55.105 56.100 0.255 0.000 0.914 30 R CB 3.396 33.749 30.300 0.088 0.000 1.236 30 R HN 0.045 9.073 8.270 1.265 0.000 0.465 31 L N 3.235 124.517 121.223 0.098 0.000 2.129 31 L HA -0.390 4.015 4.340 0.108 0.000 0.212 31 L C 1.447 178.353 176.870 0.060 0.000 1.087 31 L CA 3.426 58.315 54.840 0.082 0.000 0.757 31 L CB -0.383 41.708 42.059 0.052 0.000 0.896 31 L HN 0.388 8.665 8.230 0.079 0.000 0.434 32 K N -1.705 118.672 120.400 -0.038 0.000 2.074 32 K HA -0.422 3.885 4.320 -0.023 0.000 0.209 32 K C 2.331 178.907 176.600 -0.041 0.000 1.048 32 K CA 3.218 59.443 56.287 -0.104 0.000 0.926 32 K CB -0.547 31.793 32.500 -0.268 0.000 0.713 32 K HN 0.355 8.543 8.250 -0.059 0.026 0.444 33 H N -2.762 116.405 119.070 0.161 0.000 2.423 33 H HA -0.191 4.491 4.556 0.210 0.000 0.297 33 H C 2.578 178.075 175.328 0.282 0.000 1.075 33 H CA 3.253 59.440 56.048 0.231 0.000 1.342 33 H CB 0.036 29.971 29.762 0.289 0.000 1.395 33 H HN -0.353 7.702 8.280 -0.205 0.102 0.530 34 I N -0.789 119.964 120.570 0.304 0.000 2.252 34 I HA -0.452 3.858 4.170 0.233 0.000 0.245 34 I C 1.394 177.630 176.117 0.198 0.000 1.102 34 I CA 3.309 64.742 61.300 0.223 0.000 1.385 34 I CB -0.458 37.631 38.000 0.148 0.000 1.064 34 I HN -0.912 7.349 8.210 0.260 0.105 0.414 35 V N 0.177 120.198 119.914 0.179 0.000 2.233 35 V HA -0.482 3.702 4.120 0.106 0.000 0.247 35 V C 1.285 177.490 176.094 0.185 0.000 1.050 35 V CA 4.575 66.963 62.300 0.147 0.000 1.010 35 V CB -0.699 31.197 31.823 0.121 0.000 0.637 35 V HN 0.005 8.294 8.190 0.166 0.000 0.444 36 W N -0.309 121.034 121.300 0.071 0.000 2.341 36 W HA -0.473 4.223 4.660 0.060 0.000 0.283 36 W C 1.031 177.614 176.519 0.107 0.000 1.215 36 W CA 4.135 61.528 57.345 0.080 0.000 1.211 36 W CB -0.260 29.253 29.460 0.089 0.000 1.131 36 W HN -0.615 7.801 8.180 0.393 0.000 0.552 37 A N -1.672 121.290 122.820 0.236 0.000 1.874 37 A HA -0.370 3.871 4.320 -0.130 0.000 0.214 37 A C 1.180 178.757 177.584 -0.012 0.000 1.189 37 A CA 2.400 54.484 52.037 0.078 0.000 0.615 37 A CB -0.929 18.221 19.000 0.249 0.000 0.830 37 A HN -0.620 7.622 8.150 0.378 0.135 0.443 38 A N -0.497 122.347 122.820 0.041 0.000 1.877 38 A HA -0.436 3.909 4.320 0.040 0.000 0.216 38 A C 1.480 179.054 177.584 -0.017 0.000 1.186 38 A CA 3.126 55.180 52.037 0.028 0.000 0.620 38 A CB -0.478 18.550 19.000 0.047 0.000 0.822 38 A HN 0.432 8.460 8.150 0.092 0.177 0.443 39 N N -3.109 115.560 118.700 -0.052 0.000 2.192 39 N HA -0.346 4.363 4.740 -0.050 0.000 0.188 39 N C 1.903 177.327 175.510 -0.144 0.000 1.013 39 N CA 3.223 56.220 53.050 -0.089 0.000 0.863 39 N CB -0.059 38.369 38.487 -0.099 0.000 0.990 39 N HN 0.116 8.478 8.380 -0.030 0.000 0.430 40 K N -0.343 119.928 120.400 -0.215 0.000 2.057 40 K HA -0.232 3.893 4.320 -0.325 0.000 0.206 40 K C 2.152 178.813 176.600 0.102 0.000 1.050 40 K CA 2.803 58.979 56.287 -0.185 0.000 0.935 40 K CB -0.344 32.014 32.500 -0.236 0.000 0.715 40 K HN -0.700 7.279 8.250 -0.260 0.115 0.439 41 L N -1.454 119.837 121.223 0.113 0.000 2.131 41 L HA -0.406 4.079 4.340 0.240 0.000 0.210 41 L C 2.271 179.203 176.870 0.104 0.000 1.092 41 L CA 3.055 57.983 54.840 0.147 0.000 0.759 41 L CB -0.790 41.315 42.059 0.077 0.000 0.903 41 L HN -0.736 7.433 8.230 0.035 0.081 0.435 42 D N -0.395 120.027 120.400 0.036 0.000 2.084 42 D HA -0.221 4.433 4.640 0.024 0.000 0.196 42 D C 2.322 178.621 176.300 -0.001 0.000 0.985 42 D CA 3.192 57.199 54.000 0.012 0.000 0.826 42 D CB 0.082 40.874 40.800 -0.012 0.000 0.978 42 D HN -0.395 7.874 8.370 0.012 0.108 0.456 43 R N -0.981 119.485 120.500 -0.058 0.000 2.066 43 R HA -0.236 4.057 4.340 -0.078 0.000 0.232 43 R C 2.683 178.935 176.300 -0.081 0.000 1.131 43 R CA 1.926 57.957 56.100 -0.114 0.000 0.955 43 R CB -0.271 29.892 30.300 -0.229 0.000 0.851 43 R HN -0.735 7.486 8.270 -0.083 0.000 0.432 44 F N -2.750 117.168 119.950 -0.053 0.000 2.065 44 F HA -0.336 4.166 4.527 -0.040 0.000 0.298 44 F C 1.540 177.323 175.800 -0.029 0.000 1.112 44 F CA 2.563 60.537 58.000 -0.043 0.000 1.212 44 F CB 0.494 39.466 39.000 -0.048 0.000 0.975 44 F HN 0.084 8.260 8.300 -0.029 0.106 0.476 45 G N -5.456 103.451 108.800 0.179 0.000 2.559 45 G HA2 -0.254 3.743 3.960 0.063 0.000 0.202 45 G HA3 -0.254 3.760 3.960 0.091 0.000 0.202 45 G C -0.991 173.951 174.900 0.069 0.000 0.992 45 G CA -0.244 44.912 45.100 0.094 0.000 0.764 45 G HN -0.501 7.899 8.290 0.183 0.000 0.525 46 L N 0.431 121.703 121.223 0.082 0.000 2.448 46 L HA 0.327 4.687 4.340 0.034 0.000 0.258 46 L C -0.963 175.934 176.870 0.044 0.000 1.104 46 L CA -0.717 54.151 54.840 0.048 0.000 0.800 46 L CB 1.539 43.618 42.059 0.033 0.000 1.241 46 L HN -0.386 7.922 8.230 0.131 0.000 0.472 47 A N -0.771 122.069 122.820 0.033 0.000 2.257 47 A HA 0.110 4.446 4.320 0.027 0.000 0.289 47 A C -0.661 176.943 177.584 0.034 0.000 1.095 47 A CA 0.173 52.227 52.037 0.028 0.000 0.836 47 A CB 0.688 19.700 19.000 0.020 0.000 1.111 47 A HN -0.066 8.101 8.150 0.029 0.000 0.497 48 E N -1.593 118.625 120.200 0.030 0.000 2.307 48 E HA -0.088 4.288 4.350 0.043 0.000 0.195 48 E C 1.413 178.034 176.600 0.035 0.000 0.975 48 E CA 1.626 58.047 56.400 0.036 0.000 0.878 48 E CB 0.281 29.999 29.700 0.031 0.000 0.845 48 E HN 0.288 8.662 8.360 0.024 0.000 0.488 49 S N 0.705 116.418 115.700 0.022 0.000 2.507 49 S HA -0.215 4.263 4.470 0.014 0.000 0.235 49 S C 1.638 176.242 174.600 0.006 0.000 0.988 49 S CA 2.259 60.466 58.200 0.011 0.000 0.944 49 S CB -0.642 62.559 63.200 0.001 0.000 0.762 49 S HN 0.158 8.479 8.310 0.019 0.000 0.526 50 L N 0.411 121.647 121.223 0.021 0.000 2.376 50 L HA -0.178 4.162 4.340 0.001 0.000 0.219 50 L C 0.931 177.837 176.870 0.060 0.000 1.133 50 L CA 1.741 56.597 54.840 0.027 0.000 0.816 50 L CB -0.602 41.483 42.059 0.043 0.000 0.933 50 L HN -0.095 8.090 8.230 0.028 0.062 0.449 51 L N -3.201 118.072 121.223 0.082 0.000 2.552 51 L HA -0.096 4.349 4.340 0.176 0.000 0.227 51 L C 0.505 177.521 176.870 0.244 0.000 1.146 51 L CA 0.974 55.903 54.840 0.148 0.000 0.858 51 L CB 0.083 42.211 42.059 0.115 0.000 0.969 51 L HN -0.320 7.777 8.230 0.063 0.170 0.451 52 E N -4.157 116.091 120.200 0.081 0.000 2.789 52 E HA 0.112 4.613 4.350 0.252 0.000 0.208 52 E C -1.258 175.031 176.600 -0.518 0.000 0.988 52 E CA -0.945 55.435 56.400 -0.033 0.000 1.092 52 E CB 0.003 29.707 29.700 0.007 0.000 1.066 52 E HN -0.598 7.593 8.360 0.019 0.181 0.465 53 S N -1.261 114.060 115.700 -0.631 0.000 2.603 53 S HA 0.201 4.242 4.470 -0.714 0.000 0.274 53 S C -0.114 174.259 174.600 -0.378 0.000 1.168 53 S CA -1.200 56.665 58.200 -0.559 0.000 0.963 53 S CB 1.840 64.904 63.200 -0.227 0.000 1.078 53 S HN -0.708 7.342 8.310 -0.319 0.069 0.477 54 K N 8.527 128.701 120.400 -0.377 0.000 2.044 54 K HA -0.423 3.760 4.320 -0.228 0.000 0.210 54 K C 1.495 178.120 176.600 0.042 0.000 1.049 54 K CA 4.388 60.543 56.287 -0.219 0.000 0.927 54 K CB -0.167 32.126 32.500 -0.345 0.000 0.713 54 K HN 0.693 8.664 8.250 -0.465 0.000 0.443 55 E N -2.039 118.166 120.200 0.008 0.000 2.153 55 E HA -0.276 4.156 4.350 0.137 0.000 0.194 55 E C 2.362 179.016 176.600 0.090 0.000 0.988 55 E CA 2.940 59.384 56.400 0.073 0.000 0.811 55 E CB -0.410 29.301 29.700 0.019 0.000 0.746 55 E HN 0.060 8.378 8.360 -0.071 0.000 0.466 56 G N -1.267 107.563 108.800 0.050 0.000 2.404 56 G HA2 -0.232 3.757 3.960 0.049 0.000 0.214 56 G HA3 -0.232 3.744 3.960 0.027 0.000 0.214 56 G C 1.348 176.321 174.900 0.122 0.000 1.189 56 G CA 1.815 46.950 45.100 0.059 0.000 0.789 56 G HN -0.147 8.017 8.290 -0.007 0.121 0.533 57 C N 1.336 120.754 119.300 0.196 0.000 2.411 57 C HA -0.450 4.129 4.460 0.198 0.000 0.279 57 C C 1.769 176.926 174.990 0.278 0.000 1.288 57 C CA 4.500 63.687 59.018 0.281 0.000 1.764 57 C CB -1.213 26.789 27.740 0.436 0.000 1.974 57 C HN 0.503 8.833 8.230 0.168 0.000 0.498 58 Q N -0.569 119.437 119.800 0.343 0.000 2.124 58 Q HA -0.343 4.004 4.340 0.012 0.000 0.202 58 Q C 2.066 178.113 176.000 0.078 0.000 0.977 58 Q CA 3.472 59.376 55.803 0.168 0.000 0.850 58 Q CB -0.244 28.642 28.738 0.247 0.000 0.901 58 Q HN -0.165 8.329 8.270 0.407 0.020 0.429 59 K N -1.746 118.706 120.400 0.086 0.000 2.217 59 K HA -0.197 4.140 4.320 0.030 0.000 0.202 59 K C 2.010 178.625 176.600 0.026 0.000 1.051 59 K CA 2.739 59.052 56.287 0.044 0.000 0.952 59 K CB -0.113 32.411 32.500 0.039 0.000 0.736 59 K HN -0.498 7.705 8.250 0.115 0.116 0.453 60 I N -1.145 119.453 120.570 0.047 0.000 2.400 60 I HA -0.300 3.863 4.170 -0.012 0.000 0.248 60 I C 1.498 177.635 176.117 0.033 0.000 1.109 60 I CA 2.811 64.126 61.300 0.025 0.000 1.425 60 I CB 0.106 38.137 38.000 0.052 0.000 1.094 60 I HN -0.967 7.142 8.210 0.079 0.149 0.425 61 L N -0.698 120.571 121.223 0.077 0.000 2.079 61 L HA -0.439 4.073 4.340 0.287 0.000 0.210 61 L C 2.285 179.214 176.870 0.098 0.000 1.081 61 L CA 3.431 58.366 54.840 0.157 0.000 0.752 61 L CB -0.516 41.588 42.059 0.074 0.000 0.896 61 L HN 0.030 8.305 8.230 0.076 0.000 0.433 62 T N -1.899 112.665 114.554 0.017 0.000 2.881 62 T HA -0.243 4.240 4.350 -0.020 -0.145 0.270 62 T C 1.087 175.746 174.700 -0.069 0.000 1.068 62 T CA 3.750 65.836 62.100 -0.023 0.000 1.131 62 T CB -0.012 68.843 68.868 -0.021 0.000 0.871 62 T HN -0.570 7.664 8.240 0.016 0.016 0.479 63 V N -0.270 119.593 119.914 -0.084 0.000 2.446 63 V HA -0.267 3.779 4.120 -0.124 0.000 0.244 63 V C 0.873 176.835 176.094 -0.221 0.000 1.039 63 V CA 3.365 65.579 62.300 -0.142 0.000 1.045 63 V CB 0.506 32.234 31.823 -0.158 0.000 0.681 63 V HN -0.614 7.386 8.190 -0.054 0.157 0.459 64 L N -2.225 118.864 121.223 -0.224 0.000 2.395 64 L HA -0.312 3.819 4.340 -0.348 0.000 0.218 64 L C 1.501 177.974 176.870 -0.662 0.000 1.130 64 L CA 2.112 56.752 54.840 -0.334 0.000 0.826 64 L CB -0.638 41.361 42.059 -0.100 0.000 0.941 64 L HN -0.277 7.876 8.230 -0.128 0.000 0.451 65 D N 0.374 120.445 120.400 -0.548 0.000 2.108 65 D HA -0.149 3.764 4.640 -1.211 0.000 0.190 65 D C 0.272 176.298 176.300 -0.457 0.000 0.995 65 D CA 5.117 58.744 54.000 -0.621 0.000 0.834 65 D CB -2.007 38.669 40.800 -0.205 0.000 0.967 65 D HN -0.138 8.017 8.370 -0.281 0.047 0.446 66 P HA -0.064 4.262 4.420 -0.156 0.000 0.230 66 P C -0.002 177.188 177.300 -0.182 0.000 1.158 66 P CA 1.530 64.519 63.100 -0.184 0.000 0.769 66 P CB -0.491 31.134 31.700 -0.126 0.000 0.807 67 M N -4.854 114.601 119.600 -0.242 0.000 2.394 67 M HA -0.153 4.258 4.480 -0.114 0.000 0.264 67 M C 1.092 177.297 176.300 -0.157 0.000 1.073 67 M CA 1.470 56.663 55.300 -0.179 0.000 1.111 67 M CB -0.344 32.135 32.600 -0.202 0.000 1.401 67 M HN -0.415 7.499 8.290 -0.319 0.185 0.448 68 V N 0.529 120.293 119.914 -0.250 0.000 2.233 68 V HA -0.270 3.785 4.120 -0.108 0.000 0.247 68 V C -0.290 175.759 176.094 -0.075 0.000 1.050 68 V CA 5.926 68.128 62.300 -0.164 0.000 1.010 68 V CB -2.629 29.067 31.823 -0.211 0.000 0.637 68 V HN -0.604 7.218 8.190 -0.378 0.141 0.444 69 P HA -0.034 4.370 4.420 -0.026 0.000 0.239 69 P C -0.821 176.461 177.300 -0.031 0.000 1.184 69 P CA 1.347 64.422 63.100 -0.043 0.000 0.760 69 P CB -0.499 31.173 31.700 -0.047 0.000 0.884 70 T N -1.327 113.205 114.554 -0.036 0.000 3.516 70 T HA 0.193 4.539 4.350 -0.008 0.000 0.300 70 T C -1.010 173.691 174.700 0.003 0.000 0.995 70 T CA -0.506 61.585 62.100 -0.016 0.000 0.982 70 T CB 1.225 70.079 68.868 -0.022 0.000 1.199 70 T HN -0.483 7.490 8.240 -0.056 0.234 0.481 71 G N 0.424 109.230 108.800 0.010 0.000 2.788 71 G HA2 0.257 4.247 3.960 0.050 0.000 0.293 71 G HA3 0.257 4.308 3.960 0.047 -0.063 0.293 71 G C -2.691 172.238 174.900 0.049 0.000 1.392 71 G CA -0.455 44.669 45.100 0.040 0.000 0.810 71 G HN -0.685 7.605 8.290 0.001 0.000 0.508 72 S N -0.905 114.838 115.700 0.073 0.000 2.837 72 S HA 0.318 4.821 4.470 0.055 0.000 0.314 72 S C 0.704 175.359 174.600 0.093 0.000 1.098 72 S CA -1.341 56.901 58.200 0.071 0.000 0.903 72 S CB 2.113 65.353 63.200 0.067 0.000 1.310 72 S HN -0.235 8.130 8.310 0.093 0.000 0.581 73 E N 0.726 120.975 120.200 0.080 0.000 2.097 73 E HA -0.421 3.979 4.350 0.083 0.000 0.196 73 E C 2.025 178.701 176.600 0.127 0.000 1.000 73 E CA 3.726 60.176 56.400 0.084 0.000 0.804 73 E CB -0.099 29.631 29.700 0.051 0.000 0.740 73 E HN 0.471 8.870 8.360 0.064 0.000 0.454 74 N N -1.694 117.095 118.700 0.149 0.000 2.348 74 N HA -0.258 4.619 4.740 0.229 0.000 0.185 74 N C 2.159 177.890 175.510 0.368 0.000 1.019 74 N CA 2.647 55.846 53.050 0.249 0.000 0.880 74 N CB -0.113 38.513 38.487 0.232 0.000 0.965 74 N HN -0.477 7.970 8.380 0.120 0.006 0.437 75 L N -0.304 121.078 121.223 0.266 0.000 2.200 75 L HA 0.007 4.551 4.340 0.340 0.000 0.200 75 L C 0.828 177.860 176.870 0.270 0.000 1.072 75 L CA 2.224 57.227 54.840 0.271 0.000 0.787 75 L CB 0.432 42.598 42.059 0.179 0.000 0.957 75 L HN -0.027 8.133 8.230 0.196 0.187 0.459 76 K N -0.277 120.251 120.400 0.213 0.000 2.103 76 K HA -0.475 4.003 4.320 0.264 0.000 0.207 76 K C 2.311 179.066 176.600 0.259 0.000 1.048 76 K CA 4.067 60.491 56.287 0.227 0.000 0.930 76 K CB -0.244 32.351 32.500 0.157 0.000 0.716 76 K HN 0.282 8.636 8.250 0.173 0.000 0.444 77 S N -0.810 115.033 115.700 0.239 0.000 2.370 77 S HA -0.346 4.195 4.470 0.119 0.000 0.226 77 S C 1.700 176.513 174.600 0.355 0.000 1.033 77 S CA 3.915 62.235 58.200 0.199 0.000 1.011 77 S CB -0.038 63.188 63.200 0.042 0.000 0.852 77 S HN -0.137 8.293 8.310 0.227 0.016 0.457 78 L N 1.225 122.786 121.223 0.563 0.000 2.017 78 L HA -0.285 4.480 4.340 0.709 0.000 0.208 78 L C 0.802 177.891 176.870 0.365 0.000 1.073 78 L CA 2.882 58.049 54.840 0.545 0.000 0.745 78 L CB -0.394 41.898 42.059 0.389 0.000 0.894 78 L HN -0.771 7.817 8.230 0.596 0.000 0.432 79 F N -0.464 119.576 119.950 0.150 0.000 2.161 79 F HA -0.510 4.045 4.527 0.047 0.000 0.300 79 F C 1.677 177.525 175.800 0.080 0.000 1.089 79 F CA 3.104 61.149 58.000 0.076 0.000 1.282 79 F CB -0.305 38.721 39.000 0.044 0.000 1.010 79 F HN -0.379 8.187 8.300 0.443 0.000 0.485 80 N N -3.483 115.256 118.700 0.065 0.000 2.459 80 N HA -0.178 4.437 4.740 -0.208 0.000 0.181 80 N C 1.449 176.977 175.510 0.031 0.000 1.046 80 N CA 2.678 55.705 53.050 -0.038 0.000 0.904 80 N CB 0.268 38.780 38.487 0.043 0.000 0.964 80 N HN 0.018 8.517 8.380 0.218 0.012 0.444 81 T N 2.979 117.607 114.554 0.122 0.000 2.976 81 T HA -0.071 4.375 4.350 0.160 0.000 0.257 81 T C 1.270 175.999 174.700 0.048 0.000 1.051 81 T CA 3.878 66.069 62.100 0.151 0.000 1.141 81 T CB 0.409 69.457 68.868 0.299 0.000 0.881 81 T HN -0.246 7.907 8.240 0.176 0.193 0.461 82 V N 1.955 121.908 119.914 0.065 0.000 2.515 82 V HA -0.253 3.913 4.120 0.077 0.000 0.250 82 V C 1.352 177.449 176.094 0.005 0.000 1.058 82 V CA 4.075 66.409 62.300 0.057 0.000 1.064 82 V CB -0.695 31.190 31.823 0.103 0.000 0.675 82 V HN 0.503 8.755 8.190 0.102 0.000 0.461 83 C N -2.081 117.151 119.300 -0.113 0.000 2.432 83 C HA -0.160 4.232 4.460 -0.114 0.000 0.282 83 C C 1.672 176.645 174.990 -0.029 0.000 1.388 83 C CA 3.212 62.147 59.018 -0.139 0.000 1.777 83 C CB -1.459 26.094 27.740 -0.312 0.000 1.882 83 C HN -0.408 7.700 8.230 -0.164 0.023 0.520 84 V N 2.161 122.029 119.914 -0.077 0.000 2.535 84 V HA -0.243 3.828 4.120 -0.082 0.000 0.246 84 V C 1.899 177.906 176.094 -0.146 0.000 1.045 84 V CA 3.450 65.666 62.300 -0.141 0.000 1.058 84 V CB -0.108 31.497 31.823 -0.363 0.000 0.689 84 V HN -0.835 7.147 8.190 -0.091 0.153 0.461 85 I N -0.189 120.309 120.570 -0.121 0.000 2.179 85 I HA -0.411 3.594 4.170 -0.275 0.000 0.242 85 I C 1.904 177.923 176.117 -0.164 0.000 1.088 85 I CA 2.651 63.853 61.300 -0.163 0.000 1.357 85 I CB -1.136 36.840 38.000 -0.041 0.000 1.051 85 I HN -0.812 7.345 8.210 -0.087 0.000 0.409 86 W N 0.414 121.654 121.300 -0.101 0.000 2.318 86 W HA -0.405 4.342 4.660 0.145 0.000 0.313 86 W C 1.883 178.375 176.519 -0.045 0.000 1.221 86 W CA 4.857 62.203 57.345 0.002 0.000 1.266 86 W CB -0.405 29.070 29.460 0.024 0.000 1.150 86 W HN -0.494 7.834 8.180 0.247 0.000 0.496 87 C N -1.925 117.540 119.300 0.274 0.000 2.393 87 C HA -0.683 3.915 4.460 0.230 0.000 0.276 87 C C 2.279 177.173 174.990 -0.161 0.000 1.215 87 C CA 5.299 64.389 59.018 0.121 0.000 1.743 87 C CB -0.269 27.557 27.740 0.142 0.000 2.044 87 C HN -0.668 7.774 8.230 0.353 0.000 0.464 88 I N -1.996 118.436 120.570 -0.231 0.000 2.248 88 I HA -0.478 3.585 4.170 -0.180 0.000 0.248 88 I C 1.667 177.606 176.117 -0.297 0.000 1.107 88 I CA 3.708 64.838 61.300 -0.284 0.000 1.373 88 I CB -0.246 37.531 38.000 -0.372 0.000 1.055 88 I HN -0.679 7.404 8.210 -0.211 0.000 0.418 89 H N -1.990 116.924 119.070 -0.261 0.000 2.436 89 H HA -0.075 4.348 4.556 -0.222 0.000 0.294 89 H C 0.953 176.017 175.328 -0.439 0.000 1.048 89 H CA 1.075 56.928 56.048 -0.325 0.000 1.353 89 H CB 0.214 29.759 29.762 -0.363 0.000 1.414 89 H HN -0.520 7.309 8.280 -0.542 0.126 0.536 90 A N -1.826 120.658 122.820 -0.560 0.000 2.259 90 A HA -0.003 4.022 4.320 -0.491 0.000 0.208 90 A C -1.199 176.228 177.584 -0.262 0.000 1.201 90 A CA -0.215 51.473 52.037 -0.581 0.000 0.824 90 A CB 0.473 18.799 19.000 -1.122 0.000 0.838 90 A HN -0.260 7.389 8.150 -0.670 0.099 0.485 91 E N -4.865 115.225 120.200 -0.182 0.000 2.257 91 E HA -0.437 3.862 4.350 -0.084 0.000 0.217 91 E C -1.729 174.841 176.600 -0.050 0.000 1.248 91 E CA 0.990 57.334 56.400 -0.095 0.000 0.691 91 E CB -2.701 26.956 29.700 -0.073 0.000 1.185 91 E HN -0.289 7.745 8.360 -0.204 0.204 0.377 92 E N -0.910 119.267 120.200 -0.038 0.000 2.165 92 E HA 0.198 4.573 4.350 0.041 0.000 0.266 92 E C -0.989 175.618 176.600 0.012 0.000 0.889 92 E CA -1.293 55.123 56.400 0.027 0.000 0.756 92 E CB 2.423 32.189 29.700 0.110 0.000 1.131 92 E HN -0.411 7.904 8.360 -0.076 0.000 0.411 93 K N 3.569 123.979 120.400 0.016 0.000 2.248 93 K HA 0.030 4.527 4.320 -0.002 -0.178 0.281 93 K C -0.173 176.436 176.600 0.015 0.000 1.054 93 K CA -0.026 56.266 56.287 0.008 0.000 0.903 93 K CB 0.238 32.742 32.500 0.007 0.000 1.077 93 K HN 0.315 8.580 8.250 0.025 0.000 0.474 94 V N 2.125 122.046 119.914 0.011 0.000 3.184 94 V HA 0.336 4.465 4.120 0.014 0.000 0.308 94 V C -1.608 174.496 176.094 0.017 0.000 1.243 94 V CA -2.554 59.756 62.300 0.015 0.000 1.058 94 V CB 2.573 34.406 31.823 0.017 0.000 1.183 94 V HN -0.165 8.198 8.190 0.005 -0.170 0.471 95 K N -2.539 117.873 120.400 0.020 0.000 2.606 95 K HA 0.249 4.582 4.320 0.022 0.000 0.199 95 K C -1.349 175.269 176.600 0.030 0.000 1.403 95 K CA 0.679 56.979 56.287 0.021 0.000 1.011 95 K CB 1.985 34.492 32.500 0.011 0.000 1.623 95 K HN 0.024 8.286 8.250 0.019 0.000 0.512 96 D N -4.750 115.667 120.400 0.028 0.000 2.547 96 D HA 0.627 5.463 4.640 0.040 -0.173 0.231 96 D C 0.994 177.323 176.300 0.048 0.000 1.099 96 D CA -1.590 52.429 54.000 0.030 0.000 0.901 96 D CB 2.884 43.686 40.800 0.003 0.000 1.478 96 D HN -0.613 7.770 8.370 0.020 0.000 0.471 97 T N 0.720 115.316 114.554 0.069 0.000 2.714 97 T HA -0.503 3.947 4.350 0.166 0.000 0.268 97 T C 1.532 176.249 174.700 0.028 0.000 1.036 97 T CA 5.657 67.814 62.100 0.094 0.000 1.148 97 T CB -0.132 68.774 68.868 0.063 0.000 0.856 97 T HN 0.136 8.400 8.240 0.040 0.000 0.462 98 E N 0.821 121.024 120.200 0.005 0.000 2.051 98 E HA -0.296 4.045 4.350 -0.014 0.000 0.192 98 E C 2.495 179.087 176.600 -0.014 0.000 0.991 98 E CA 2.629 59.023 56.400 -0.009 0.000 0.799 98 E CB -0.645 29.048 29.700 -0.012 0.000 0.748 98 E HN 0.170 8.557 8.360 0.002 -0.026 0.449 99 G N -1.622 107.175 108.800 -0.006 0.000 2.422 99 G HA2 -0.267 3.683 3.960 -0.017 0.000 0.218 99 G HA3 -0.267 3.691 3.960 -0.003 0.000 0.218 99 G C 0.884 175.775 174.900 -0.014 0.000 1.146 99 G CA 1.760 46.854 45.100 -0.010 0.000 0.769 99 G HN 0.259 8.837 8.290 0.001 -0.288 0.547 100 A N 1.502 124.320 122.820 -0.003 0.000 1.930 100 A HA -0.256 4.068 4.320 0.006 0.000 0.217 100 A C 1.486 179.047 177.584 -0.039 0.000 1.175 100 A CA 2.325 54.358 52.037 -0.005 0.000 0.627 100 A CB -0.673 18.329 19.000 0.003 0.000 0.815 100 A HN -0.060 8.081 8.150 0.009 0.014 0.443 101 K N -1.260 119.106 120.400 -0.058 0.000 2.097 101 K HA -0.293 3.934 4.320 -0.155 0.000 0.206 101 K C 2.299 178.837 176.600 -0.104 0.000 1.049 101 K CA 2.845 59.068 56.287 -0.107 0.000 0.933 101 K CB -0.279 32.165 32.500 -0.095 0.000 0.717 101 K HN -0.304 7.837 8.250 -0.037 0.088 0.442 102 Q N -0.275 119.479 119.800 -0.077 0.000 2.016 102 Q HA -0.229 4.062 4.340 -0.080 0.000 0.200 102 Q C 2.302 178.224 176.000 -0.130 0.000 0.978 102 Q CA 3.313 59.065 55.803 -0.085 0.000 0.833 102 Q CB -0.241 28.460 28.738 -0.062 0.000 0.895 102 Q HN -0.639 7.581 8.270 -0.058 0.015 0.427 103 I N -0.887 119.610 120.570 -0.122 0.000 2.248 103 I HA -0.534 3.473 4.170 -0.272 0.000 0.248 103 I C 2.044 177.985 176.117 -0.294 0.000 1.107 103 I CA 3.806 64.988 61.300 -0.196 0.000 1.373 103 I CB -0.358 37.612 38.000 -0.050 0.000 1.055 103 I HN -0.588 7.575 8.210 -0.079 0.000 0.418 104 V N -1.131 118.692 119.914 -0.153 0.000 2.323 104 V HA -0.459 3.565 4.120 -0.159 0.000 0.244 104 V C 1.877 177.852 176.094 -0.198 0.000 1.041 104 V CA 3.673 65.860 62.300 -0.188 0.000 1.025 104 V CB -0.573 31.120 31.823 -0.217 0.000 0.656 104 V HN -0.558 7.551 8.190 -0.112 0.014 0.451 105 R N -0.070 120.334 120.500 -0.160 0.000 2.094 105 R HA -0.521 3.771 4.340 -0.079 0.000 0.239 105 R C 2.105 178.345 176.300 -0.100 0.000 1.137 105 R CA 3.868 59.906 56.100 -0.103 0.000 0.943 105 R CB -0.225 30.032 30.300 -0.072 0.000 0.850 105 R HN -0.087 8.090 8.270 -0.156 0.000 0.433 106 R N -2.254 118.157 120.500 -0.148 0.000 2.117 106 R HA -0.334 3.960 4.340 -0.077 0.000 0.243 106 R C 2.619 178.874 176.300 -0.076 0.000 1.143 106 R CA 3.089 59.107 56.100 -0.136 0.000 0.968 106 R CB -0.401 29.776 30.300 -0.205 0.000 0.863 106 R HN 0.105 8.269 8.270 -0.177 0.000 0.444 107 H N -2.443 116.586 119.070 -0.068 0.000 2.491 107 H HA -0.088 4.450 4.556 -0.031 0.000 0.290 107 H C 2.584 177.849 175.328 -0.105 0.000 1.050 107 H CA 2.138 58.138 56.048 -0.080 0.000 1.309 107 H CB -0.238 29.442 29.762 -0.136 0.000 1.392 107 H HN -0.571 7.444 8.280 -0.271 0.102 0.554 108 L N -1.224 119.993 121.223 -0.010 0.000 2.102 108 L HA -0.198 4.114 4.340 -0.045 0.000 0.202 108 L C 1.456 178.321 176.870 -0.009 0.000 1.076 108 L CA 2.600 57.420 54.840 -0.034 0.000 0.761 108 L CB 0.062 42.092 42.059 -0.049 0.000 0.921 108 L HN -0.272 7.769 8.230 -0.039 0.166 0.444 109 V N -0.901 119.009 119.914 -0.007 0.000 2.469 109 V HA -0.560 3.558 4.120 -0.002 0.000 0.251 109 V C 1.562 177.660 176.094 0.008 0.000 1.064 109 V CA 4.231 66.530 62.300 -0.002 0.000 1.066 109 V CB -0.818 31.001 31.823 -0.006 0.000 0.667 109 V HN 0.075 8.255 8.190 -0.016 0.000 0.461 110 A N -2.987 119.846 122.820 0.022 0.000 1.930 110 A HA -0.214 4.122 4.320 0.025 0.000 0.217 110 A C 2.761 180.360 177.584 0.023 0.000 1.175 110 A CA 2.939 54.995 52.037 0.032 0.000 0.627 110 A CB -0.686 18.353 19.000 0.064 0.000 0.815 110 A HN -0.547 7.594 8.150 0.027 0.025 0.443 111 E N -2.258 117.952 120.200 0.018 0.000 2.216 111 E HA -0.087 4.271 4.350 0.013 0.000 0.192 111 E C 1.426 178.029 176.600 0.004 0.000 0.988 111 E CA 1.902 58.307 56.400 0.010 0.000 0.834 111 E CB 0.402 30.103 29.700 0.002 0.000 0.772 111 E HN -0.409 7.860 8.360 0.018 0.102 0.479 112 T N -0.106 114.449 114.554 0.001 0.000 3.273 112 T HA 0.131 4.479 4.350 -0.002 0.000 0.254 112 T C 0.095 174.795 174.700 0.001 0.000 1.002 112 T CA 0.040 62.140 62.100 -0.001 0.000 0.913 112 T CB -0.615 68.250 68.868 -0.005 0.000 1.056 112 T HN -0.230 7.893 8.240 0.002 0.119 0.576 113 G N -0.294 108.508 108.800 0.004 0.000 4.100 113 G HA2 0.248 4.209 3.960 0.003 0.000 0.294 113 G HA3 0.248 4.211 3.960 0.006 0.000 0.294 113 G C -0.203 174.700 174.900 0.005 0.000 1.040 113 G CA 0.624 45.727 45.100 0.005 0.000 0.829 113 G HN -0.549 7.641 8.290 0.006 0.103 0.505 114 T N 1.450 116.007 114.554 0.005 0.000 3.355 114 T HA 0.158 4.511 4.350 0.005 0.000 0.276 114 T C -0.702 174.000 174.700 0.003 0.000 1.003 114 T CA -0.792 61.311 62.100 0.005 0.000 0.943 114 T CB -0.041 68.830 68.868 0.006 0.000 1.158 114 T HN -0.177 8.065 8.240 0.004 0.000 0.513 115 A N 0.326 123.147 122.820 0.002 0.000 2.532 115 A HA 0.231 4.551 4.320 0.001 0.000 0.273 115 A C -0.414 177.171 177.584 0.001 0.000 1.342 115 A CA 0.370 52.407 52.037 0.001 0.000 0.929 115 A CB -1.000 18.000 19.000 -0.001 0.000 1.051 115 A HN -0.096 7.991 8.150 0.002 0.064 0.521 116 E N -3.438 116.763 120.200 0.002 0.000 2.349 116 E HA -0.017 4.333 4.350 0.001 0.000 0.201 116 E C -0.443 176.158 176.600 0.002 0.000 1.087 116 E CA 0.106 56.507 56.400 0.002 0.000 1.128 116 E CB -0.424 29.277 29.700 0.002 0.000 1.188 116 E HN -0.185 8.077 8.360 0.002 0.099 0.445 117 K N -1.697 118.704 120.400 0.002 0.000 2.803 117 K HA -0.010 4.311 4.320 0.001 0.000 0.166 117 K C -0.533 176.068 176.600 0.001 0.000 1.975 117 K CA 0.192 56.480 56.287 0.002 0.000 1.390 117 K CB 0.946 33.448 32.500 0.002 0.000 2.217 117 K HN -0.360 7.792 8.250 0.001 0.099 0.591 118 M N 0.044 119.644 119.600 0.001 0.000 3.299 118 M HA -0.323 4.157 4.480 0.001 0.000 0.169 118 M C -2.628 173.673 176.300 0.001 0.000 1.347 118 M CA 0.057 55.358 55.300 0.001 0.000 0.856 118 M CB -1.043 31.557 32.600 0.000 0.000 1.266 118 M HN 0.088 8.379 8.290 0.002 0.000 0.639 119 P HA 0.164 4.585 4.420 0.002 0.000 0.273 119 P C -0.530 176.771 177.300 0.002 0.000 1.250 119 P CA -0.727 62.374 63.100 0.002 0.000 0.793 119 P CB 0.723 32.424 31.700 0.002 0.000 1.011 120 S N 2.242 117.943 115.700 0.001 0.000 3.065 120 S HA 0.063 4.534 4.470 0.001 0.000 0.311 120 S C -0.058 174.543 174.600 0.002 0.000 1.204 120 S CA 0.767 58.968 58.200 0.001 0.000 1.040 120 S CB -0.908 62.293 63.200 0.001 0.000 1.436 120 S HN 0.190 8.501 8.310 0.002 0.000 0.532 121 T N 3.750 118.305 114.554 0.002 0.000 3.111 121 T HA 0.059 4.410 4.350 0.002 0.000 0.236 121 T C 0.455 175.156 174.700 0.002 0.000 0.984 121 T CA 0.137 62.238 62.100 0.002 0.000 1.195 121 T CB 0.210 69.079 68.868 0.003 0.000 0.929 121 T HN -0.160 8.081 8.240 0.001 0.000 0.431 122 S N 3.116 118.817 115.700 0.001 0.000 2.488 122 S HA -0.105 4.365 4.470 0.001 0.000 0.278 122 S C -0.099 174.501 174.600 0.001 0.000 1.259 122 S CA 0.192 58.392 58.200 0.001 0.000 1.061 122 S CB 0.569 63.769 63.200 0.000 0.000 0.910 122 S HN -0.034 8.277 8.310 0.001 0.000 0.491 123 R N 6.149 126.649 120.500 0.001 0.000 2.698 123 R HA 0.033 4.373 4.340 0.001 0.000 0.266 123 R C -1.566 174.734 176.300 0.000 0.000 1.026 123 R CA -0.731 55.369 56.100 0.001 0.000 1.102 123 R CB -0.245 30.056 30.300 0.000 0.000 0.978 123 R HN 0.136 8.406 8.270 0.001 0.000 0.436 124 P HA 0.081 4.502 4.420 0.000 0.000 0.273 124 P C -0.777 176.523 177.300 0.000 0.000 1.250 124 P CA -0.608 62.492 63.100 0.000 0.000 0.793 124 P CB 0.599 32.299 31.700 0.000 0.000 1.011 125 T N -1.906 112.648 114.554 0.000 0.000 2.928 125 T HA -0.140 4.210 4.350 0.000 0.000 0.305 125 T C 0.449 175.150 174.700 0.000 0.000 1.035 125 T CA -0.227 61.873 62.100 0.000 0.000 1.145 125 T CB 0.242 69.110 68.868 0.000 0.000 0.963 125 T HN -0.218 8.022 8.240 0.000 0.000 0.545 126 A N 4.454 127.274 122.820 0.000 0.000 2.531 126 A HA 0.067 4.387 4.320 0.000 0.000 0.236 126 A C -0.645 176.939 177.584 0.000 0.000 1.062 126 A CA -1.241 50.796 52.037 0.000 0.000 0.760 126 A CB -0.238 18.762 19.000 0.000 0.000 0.995 126 A HN 0.072 8.222 8.150 0.000 0.000 0.501 127 P HA -0.024 4.396 4.420 0.001 0.000 0.264 127 P C -1.243 176.057 177.300 0.001 0.000 1.537 127 P CA 0.038 63.139 63.100 0.000 0.000 1.189 127 P CB -1.056 30.644 31.700 0.000 0.000 1.687 128 S N 4.125 119.826 115.700 0.001 0.000 2.430 128 S HA 0.104 4.575 4.470 0.001 0.000 0.289 128 S C -0.301 174.300 174.600 0.003 0.000 1.143 128 S CA -0.179 58.022 58.200 0.002 0.000 1.067 128 S CB 0.571 63.773 63.200 0.002 0.000 0.964 128 S HN -0.129 8.181 8.310 0.001 0.000 0.485 129 S N 6.020 121.721 115.700 0.003 0.000 2.464 129 S HA 0.080 4.553 4.470 0.004 0.000 0.313 129 S C -0.893 173.710 174.600 0.006 0.000 1.078 129 S CA -0.241 57.961 58.200 0.004 0.000 1.096 129 S CB 0.321 63.523 63.200 0.003 0.000 1.032 129 S HN 0.533 8.844 8.310 0.002 0.000 0.498 130 E N 6.444 126.648 120.200 0.007 0.000 2.044 130 E HA 0.085 4.442 4.350 0.010 0.000 0.282 130 E C -1.098 175.509 176.600 0.011 0.000 1.031 130 E CA -0.126 56.280 56.400 0.009 0.000 0.824 130 E CB 0.518 30.224 29.700 0.008 0.000 1.076 130 E HN 0.268 8.632 8.360 0.006 0.000 0.395 131 K N 5.666 126.074 120.400 0.014 0.000 2.578 131 K HA 0.233 4.562 4.320 0.014 0.000 0.250 131 K C -0.347 176.268 176.600 0.025 0.000 0.955 131 K CA -0.127 56.170 56.287 0.017 0.000 0.825 131 K CB 0.956 33.465 32.500 0.015 0.000 1.151 131 K HN 0.279 8.538 8.250 0.015 0.000 0.432 132 G N 3.102 111.917 108.800 0.025 0.000 2.601 132 G HA2 -0.203 3.774 3.960 0.028 0.000 0.224 132 G HA3 -0.203 3.785 3.960 0.046 0.000 0.224 132 G C -1.057 173.862 174.900 0.031 0.000 1.171 132 G CA -0.519 44.600 45.100 0.033 0.000 1.009 132 G HN 0.145 8.447 8.290 0.019 0.000 0.589 133 G N -0.108 108.719 108.800 0.045 0.000 2.696 133 G HA2 -0.045 3.934 3.960 0.031 0.000 0.151 133 G HA3 -0.045 3.931 3.960 0.026 0.000 0.151 133 G C -1.856 173.080 174.900 0.060 0.000 1.197 133 G CA -0.107 45.017 45.100 0.039 0.000 1.053 133 G HN 0.113 8.442 8.290 0.064 0.000 0.546 134 N N -0.492 118.237 118.700 0.049 0.000 2.493 134 N HA 0.233 5.025 4.740 0.087 0.000 0.275 134 N C -0.912 174.658 175.510 0.100 0.000 1.186 134 N CA -0.358 52.734 53.050 0.070 0.000 0.978 134 N CB 0.355 38.865 38.487 0.038 0.000 1.184 134 N HN 0.010 8.406 8.380 0.028 0.000 0.487 135 Y N 0.000 120.300 120.300 -0.000 0.000 2.660 135 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 135 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 135 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 135 Y HN 0.000 8.395 8.280 0.192 0.000 0.758