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 1ba9_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATKAVAVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEE DATA SEQUENCE EDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH SIIGRTLVVH EKADDLGKGG NEQSTKTGNA GSRLAcGVIG DATA SEQUENCE IAQ 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 A HA 0.000 4.316 4.320 -0.007 0.000 0.244 1 A C 0.000 177.595 177.584 0.018 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 1 A CB 0.000 19.000 19.000 0.000 0.000 0.831 2 T N 0.263 114.832 114.554 0.025 0.000 3.163 2 T HA 0.003 4.447 4.350 0.054 -0.061 0.252 2 T C -1.627 173.102 174.700 0.049 0.000 1.056 2 T CA 0.314 62.440 62.100 0.043 0.000 0.947 2 T CB -0.730 68.163 68.868 0.040 0.000 1.016 2 T HN 0.403 8.654 8.240 0.019 0.000 0.554 3 K N -4.212 116.207 120.400 0.032 0.000 2.556 3 K HA 0.112 4.442 4.320 0.017 0.000 0.322 3 K C -2.420 174.181 176.600 0.002 0.000 1.420 3 K CA -0.348 55.951 56.287 0.019 0.000 1.044 3 K CB -0.378 32.138 32.500 0.026 0.000 1.427 3 K HN -0.869 7.312 8.250 0.023 0.083 0.509 4 A N 3.805 126.625 122.820 0.001 0.000 2.384 4 A HA 0.848 5.337 4.320 -0.006 -0.173 0.312 4 A C -2.971 174.626 177.584 0.021 0.000 1.113 4 A CA -2.033 50.009 52.037 0.009 0.000 0.779 4 A CB 4.354 23.349 19.000 -0.008 0.000 1.307 4 A HN 1.141 9.293 8.150 0.004 0.000 0.436 5 V N -0.488 119.447 119.914 0.035 0.000 3.007 5 V HA 0.720 4.984 4.120 -0.025 -0.159 0.311 5 V C -2.799 173.344 176.094 0.082 0.000 1.120 5 V CA -2.708 59.603 62.300 0.018 0.000 0.980 5 V CB 5.139 36.946 31.823 -0.026 0.000 1.033 5 V HN 0.788 8.881 8.190 0.023 0.112 0.429 6 A N 6.220 129.094 122.820 0.090 0.000 2.411 6 A HA 0.686 5.200 4.320 0.067 -0.154 0.285 6 A C -1.711 175.904 177.584 0.052 0.000 1.129 6 A CA -1.251 50.845 52.037 0.098 0.000 0.736 6 A CB 2.711 21.833 19.000 0.204 0.000 1.186 6 A HN 0.839 8.889 8.150 0.029 0.118 0.445 7 V N 3.854 123.784 119.914 0.027 0.000 2.356 7 V HA 0.458 4.741 4.120 0.011 -0.156 0.258 7 V C -1.563 174.536 176.094 0.009 0.000 1.065 7 V CA -1.646 60.661 62.300 0.013 0.000 0.935 7 V CB -1.183 30.641 31.823 0.002 0.000 1.061 7 V HN 0.457 8.661 8.190 0.022 0.000 0.484 8 L N 8.539 129.771 121.223 0.014 0.000 2.456 8 L HA 0.070 4.568 4.340 -0.032 -0.177 0.272 8 L C -0.251 176.601 176.870 -0.031 0.000 1.189 8 L CA 0.781 55.611 54.840 -0.016 0.000 0.846 8 L CB 0.338 42.393 42.059 -0.007 0.000 1.111 8 L HN 0.933 9.086 8.230 0.031 0.095 0.475 9 K N 1.573 121.941 120.400 -0.053 0.000 2.562 9 K HA 0.754 5.243 4.320 -0.046 -0.197 0.267 9 K C -1.405 175.154 176.600 -0.069 0.000 0.938 9 K CA -0.705 55.552 56.287 -0.050 0.000 0.840 9 K CB 4.969 37.447 32.500 -0.035 0.000 1.390 9 K HN 0.912 9.120 8.250 -0.070 0.000 0.428 10 G N 1.266 110.027 108.800 -0.065 0.000 3.251 10 G HA2 0.529 4.441 3.960 -0.081 0.000 0.248 10 G HA3 0.529 4.624 3.960 -0.079 -0.182 0.248 10 G C -1.578 173.291 174.900 -0.051 0.000 1.320 10 G CA -0.947 44.110 45.100 -0.071 0.000 0.982 10 G HN -0.040 8.218 8.290 -0.055 0.000 0.575 11 D N 0.681 121.053 120.400 -0.047 0.000 2.144 11 D HA -0.115 4.506 4.640 -0.031 0.000 0.199 11 D C 1.088 177.371 176.300 -0.028 0.000 0.984 11 D CA 2.144 56.123 54.000 -0.034 0.000 0.834 11 D CB 0.451 41.233 40.800 -0.030 0.000 0.955 11 D HN 0.039 8.376 8.370 -0.054 0.000 0.465 12 G N -1.140 107.642 108.800 -0.030 0.000 2.583 12 G HA2 0.330 4.279 3.960 -0.019 0.000 0.280 12 G HA3 0.330 4.276 3.960 -0.024 0.000 0.280 12 G C -1.854 173.030 174.900 -0.027 0.000 1.376 12 G CA -1.276 43.809 45.100 -0.025 0.000 1.043 12 G HN -0.068 8.180 8.290 -0.038 0.020 0.538 13 P HA -0.065 4.344 4.420 -0.019 0.000 0.245 13 P C -1.203 176.081 177.300 -0.025 0.000 1.212 13 P CA -0.108 62.980 63.100 -0.020 0.000 0.774 13 P CB 0.222 31.913 31.700 -0.013 0.000 0.999 14 V N 1.246 121.138 119.914 -0.036 0.000 2.621 14 V HA -0.372 3.883 4.120 -0.046 -0.162 0.300 14 V C -1.745 174.321 176.094 -0.046 0.000 1.031 14 V CA 0.894 63.164 62.300 -0.050 0.000 1.210 14 V CB -0.078 31.701 31.823 -0.074 0.000 0.864 14 V HN -0.443 7.658 8.190 -0.036 0.068 0.477 15 Q N 6.798 126.578 119.800 -0.033 0.000 2.418 15 Q HA 0.437 4.797 4.340 -0.031 -0.039 0.282 15 Q C -2.133 173.865 176.000 -0.004 0.000 1.044 15 Q CA -2.002 53.787 55.803 -0.022 0.000 0.813 15 Q CB 4.682 33.410 28.738 -0.015 0.000 1.428 15 Q HN 0.192 8.335 8.270 -0.028 0.111 0.402 16 G N -1.060 107.746 108.800 0.010 0.000 2.734 16 G HA2 0.471 4.578 3.960 0.027 0.000 0.293 16 G HA3 0.471 4.473 3.960 0.069 0.000 0.293 16 G C -2.886 172.030 174.900 0.027 0.000 1.422 16 G CA -0.080 45.040 45.100 0.035 0.000 1.177 16 G HN 0.517 8.687 8.290 0.003 0.122 0.565 17 I N 6.294 126.869 120.570 0.009 0.000 2.308 17 I HA 0.082 4.244 4.170 -0.014 0.000 0.293 17 I C -0.873 175.202 176.117 -0.069 0.000 1.078 17 I CA 0.243 61.532 61.300 -0.019 0.000 1.292 17 I CB -0.200 37.792 38.000 -0.014 0.000 1.423 17 I HN -0.281 7.937 8.210 0.014 0.000 0.493 18 I N 8.737 129.254 120.570 -0.088 0.000 2.612 18 I HA 0.161 4.266 4.170 -0.314 -0.123 0.295 18 I C -0.380 175.520 176.117 -0.361 0.000 1.011 18 I CA -2.599 58.559 61.300 -0.236 0.000 1.326 18 I CB 0.111 38.035 38.000 -0.127 0.000 1.427 18 I HN 0.866 8.950 8.210 -0.027 0.110 0.537 19 N N 3.919 122.166 118.700 -0.755 0.000 2.238 19 N HA 0.522 5.133 4.740 -0.486 -0.162 0.302 19 N C -1.653 173.300 175.510 -0.928 0.000 1.072 19 N CA -0.330 52.169 53.050 -0.917 0.000 0.792 19 N CB 4.165 41.606 38.487 -1.744 0.000 1.425 19 N HN 0.939 8.655 8.380 -0.930 0.106 0.478 20 F N 0.427 120.089 119.950 -0.480 0.000 2.547 20 F HA 0.629 5.209 4.527 -0.220 -0.185 0.316 20 F C -1.403 174.294 175.800 -0.171 0.000 1.121 20 F CA -1.144 56.701 58.000 -0.259 0.000 0.911 20 F CB 4.383 43.299 39.000 -0.140 0.000 1.179 20 F HN 0.999 9.114 8.300 -0.122 0.111 0.443 21 E N 1.761 122.049 120.200 0.145 0.000 2.191 21 E HA 0.455 4.868 4.350 0.104 0.000 0.263 21 E C -1.980 174.707 176.600 0.145 0.000 0.881 21 E CA -0.909 55.579 56.400 0.146 0.000 0.757 21 E CB 3.006 32.835 29.700 0.215 0.000 1.147 21 E HN 0.789 9.256 8.360 0.178 0.000 0.414 22 Q N 7.552 127.411 119.800 0.097 0.000 2.627 22 Q HA 0.134 4.525 4.340 0.085 0.000 0.201 22 Q C 1.304 177.339 176.000 0.059 0.000 0.912 22 Q CA 0.561 56.408 55.803 0.074 0.000 0.877 22 Q CB 1.880 30.645 28.738 0.045 0.000 1.125 22 Q HN 0.633 8.949 8.270 0.077 0.000 0.637 23 K N -2.645 117.782 120.400 0.046 0.000 9.641 23 K HA -0.484 3.854 4.320 0.030 0.000 0.509 23 K C -0.222 176.394 176.600 0.027 0.000 0.371 23 K CA 2.317 58.625 56.287 0.036 0.000 1.955 23 K CB -1.021 31.503 32.500 0.041 0.000 0.718 23 K HN -0.041 8.109 8.250 0.041 0.125 1.078 24 E N -0.141 120.077 120.200 0.030 0.000 2.338 24 E HA 0.035 4.398 4.350 0.021 0.000 0.272 24 E C 1.687 178.300 176.600 0.022 0.000 1.029 24 E CA -0.457 55.958 56.400 0.025 0.000 0.872 24 E CB 0.856 30.572 29.700 0.027 0.000 1.015 24 E HN -0.283 8.019 8.360 0.037 0.080 0.417 25 S N 6.153 121.863 115.700 0.017 0.000 2.374 25 S HA -0.344 4.133 4.470 0.012 0.000 0.227 25 S C -0.101 174.512 174.600 0.022 0.000 1.037 25 S CA 2.635 60.844 58.200 0.015 0.000 1.024 25 S CB 0.286 63.493 63.200 0.011 0.000 0.861 25 S HN 0.322 8.642 8.310 0.015 0.000 0.456 26 N N -1.914 116.800 118.700 0.023 0.000 2.451 26 N HA 0.154 4.913 4.740 0.032 0.000 0.271 26 N C -0.977 174.548 175.510 0.025 0.000 1.410 26 N CA -0.628 52.438 53.050 0.027 0.000 0.884 26 N CB 0.720 39.222 38.487 0.025 0.000 1.332 26 N HN -0.292 8.089 8.380 0.020 0.011 0.498 27 G N -0.213 108.603 108.800 0.027 0.000 2.511 27 G HA2 0.324 4.299 3.960 0.024 0.000 0.316 27 G HA3 0.324 4.302 3.960 0.030 0.000 0.316 27 G C -2.416 172.504 174.900 0.033 0.000 1.210 27 G CA -2.104 43.014 45.100 0.028 0.000 0.969 27 G HN -0.742 7.565 8.290 0.028 0.000 0.492 28 P HA -0.028 4.558 4.420 0.038 -0.143 0.276 28 P C -1.294 176.042 177.300 0.061 0.000 1.264 28 P CA -0.578 62.547 63.100 0.042 0.000 0.769 28 P CB 0.194 31.915 31.700 0.035 0.000 0.840 29 V N 5.411 125.371 119.914 0.076 0.000 2.924 29 V HA -0.190 4.110 4.120 0.111 -0.114 0.305 29 V C -0.403 175.769 176.094 0.130 0.000 1.073 29 V CA -0.011 62.359 62.300 0.115 0.000 1.098 29 V CB 1.689 33.597 31.823 0.142 0.000 1.000 29 V HN 0.852 9.082 8.190 0.067 0.000 0.484 30 K N 6.173 126.675 120.400 0.170 0.000 2.235 30 K HA 0.369 4.909 4.320 0.146 -0.133 0.266 30 K C -1.970 174.752 176.600 0.204 0.000 0.980 30 K CA -1.860 54.546 56.287 0.198 0.000 0.849 30 K CB 1.822 34.474 32.500 0.255 0.000 1.098 30 K HN 0.678 9.040 8.250 0.186 0.000 0.445 31 V N 5.742 125.711 119.914 0.092 0.000 2.656 31 V HA 0.903 4.874 4.120 -0.531 -0.169 0.307 31 V C -2.640 173.402 176.094 -0.087 0.000 1.051 31 V CA -2.606 59.538 62.300 -0.258 0.000 0.893 31 V CB 3.692 35.300 31.823 -0.359 0.000 0.999 31 V HN 0.698 8.839 8.190 0.099 0.109 0.426 32 W N 5.489 126.525 121.300 -0.441 0.000 2.989 32 W HA 0.672 5.130 4.660 -0.306 0.018 0.344 32 W C -2.765 173.564 176.519 -0.316 0.000 1.233 32 W CA -1.086 56.073 57.345 -0.309 0.000 1.187 32 W CB 2.614 31.960 29.460 -0.190 0.000 1.443 32 W HN 0.893 8.624 8.180 -0.748 0.000 0.573 33 G N -2.167 106.643 108.800 0.017 0.000 2.340 33 G HA2 0.406 4.394 3.960 -0.124 0.000 0.299 33 G HA3 0.406 4.251 3.960 -0.192 0.000 0.299 33 G C -2.871 172.045 174.900 0.026 0.000 1.291 33 G CA 0.377 45.428 45.100 -0.082 0.000 0.841 33 G HN 0.033 8.331 8.290 0.171 0.094 0.500 34 S N -1.461 114.248 115.700 0.014 0.000 2.461 34 S HA 0.293 5.043 4.470 0.026 -0.265 0.245 34 S C -0.862 173.761 174.600 0.039 0.000 1.039 34 S CA -0.445 57.775 58.200 0.034 0.000 1.077 34 S CB 1.849 65.082 63.200 0.055 0.000 1.171 34 S HN -0.087 8.222 8.310 -0.001 0.000 0.433 35 I N 4.701 125.304 120.570 0.055 0.000 3.138 35 I HA -0.141 4.168 4.170 0.052 -0.108 0.288 35 I C -0.827 175.304 176.117 0.024 0.000 1.148 35 I CA 0.693 62.024 61.300 0.052 0.000 1.315 35 I CB 1.889 39.932 38.000 0.071 0.000 1.426 35 I HN 0.521 8.656 8.210 0.054 0.107 0.615 36 K N 2.710 123.114 120.400 0.006 0.000 2.761 36 K HA 0.184 4.618 4.320 0.004 -0.111 0.257 36 K C -1.384 175.207 176.600 -0.014 0.000 1.053 36 K CA -0.297 55.990 56.287 0.001 0.000 1.035 36 K CB 1.407 33.910 32.500 0.006 0.000 1.267 36 K HN 0.822 8.982 8.250 -0.000 0.090 0.505 37 G N 4.053 112.838 108.800 -0.024 0.000 2.789 37 G HA2 -0.177 3.773 3.960 -0.017 0.000 0.218 37 G HA3 -0.177 3.764 3.960 -0.031 0.000 0.218 37 G C -1.361 173.506 174.900 -0.056 0.000 0.980 37 G CA 0.075 45.157 45.100 -0.031 0.000 0.848 37 G HN 0.796 8.968 8.290 -0.020 0.106 0.591 38 L N -0.859 120.308 121.223 -0.094 0.000 2.470 38 L HA 0.067 4.306 4.340 -0.169 0.000 0.243 38 L C 0.131 176.991 176.870 -0.017 0.000 1.227 38 L CA 0.234 54.977 54.840 -0.162 0.000 0.824 38 L CB 0.376 42.166 42.059 -0.448 0.000 1.175 38 L HN -0.500 7.684 8.230 -0.076 0.000 0.503 39 T N -1.975 112.627 114.554 0.081 0.000 2.847 39 T HA 0.022 4.425 4.350 0.089 0.000 0.279 39 T C -0.631 174.216 174.700 0.246 0.000 0.984 39 T CA -1.656 60.533 62.100 0.148 0.000 0.988 39 T CB 1.309 70.263 68.868 0.144 0.000 1.040 39 T HN 0.218 8.514 8.240 0.094 0.000 0.528 40 E N 2.791 123.082 120.200 0.151 0.000 2.438 40 E HA -0.294 4.425 4.350 0.139 -0.286 0.261 40 E C 0.128 176.797 176.600 0.115 0.000 1.103 40 E CA 0.828 57.306 56.400 0.129 0.000 0.959 40 E CB 0.055 29.797 29.700 0.070 0.000 0.958 40 E HN 0.310 8.732 8.360 0.104 0.000 0.447 41 G N 1.000 109.839 108.800 0.065 0.000 2.498 41 G HA2 -0.341 3.613 3.960 -0.010 0.000 0.651 41 G HA3 -0.341 3.574 3.960 -0.075 0.000 0.651 41 G C -1.797 173.029 174.900 -0.122 0.000 1.284 41 G CA -0.756 44.323 45.100 -0.036 0.000 0.950 41 G HN 0.292 8.637 8.290 0.091 0.000 0.511 42 L N 1.641 122.766 121.223 -0.164 0.000 2.380 42 L HA 0.441 4.977 4.340 -0.017 -0.207 0.273 42 L C -0.497 176.171 176.870 -0.338 0.000 1.138 42 L CA 0.274 55.039 54.840 -0.125 0.000 0.832 42 L CB 0.671 42.708 42.059 -0.036 0.000 1.124 42 L HN 0.131 8.286 8.230 -0.125 0.000 0.454 43 H N 2.143 121.295 119.070 0.137 0.000 2.727 43 H HA 0.306 5.173 4.556 0.142 -0.225 0.330 43 H C 0.328 175.782 175.328 0.210 0.000 0.986 43 H CA -1.562 54.586 56.048 0.166 0.000 1.251 43 H CB 3.058 32.927 29.762 0.178 0.000 1.493 43 H HN 0.872 9.138 8.280 0.166 0.113 0.515 44 G N 2.360 111.317 108.800 0.262 0.000 2.414 44 G HA2 -0.070 4.142 3.960 0.171 0.000 0.236 44 G HA3 -0.070 4.001 3.960 0.186 0.000 0.236 44 G C -2.665 172.261 174.900 0.044 0.000 1.293 44 G CA 0.818 46.021 45.100 0.172 0.000 0.869 44 G HN 0.661 9.101 8.290 0.251 0.000 0.556 45 F N 4.601 124.272 119.950 -0.466 0.000 2.562 45 F HA 0.665 5.264 4.527 -0.183 -0.182 0.319 45 F C -1.764 173.712 175.800 -0.540 0.000 1.154 45 F CA -0.703 57.088 58.000 -0.348 0.000 0.931 45 F CB 4.019 42.965 39.000 -0.090 0.000 1.198 45 F HN 0.274 8.416 8.300 -0.265 0.000 0.444 46 H N 1.232 120.520 119.070 0.363 0.000 3.016 46 H HA 0.607 5.454 4.556 0.233 -0.151 0.362 46 H C -0.726 174.775 175.328 0.289 0.000 1.233 46 H CA -1.832 54.352 56.048 0.227 0.000 1.124 46 H CB 3.891 33.553 29.762 -0.167 0.000 1.850 46 H HN 0.490 8.783 8.280 0.021 0.000 0.549 47 V N 2.045 122.162 119.914 0.338 0.000 2.352 47 V HA -0.105 4.308 4.120 0.300 -0.112 0.253 47 V C -0.226 176.051 176.094 0.306 0.000 1.083 47 V CA 0.104 62.579 62.300 0.291 0.000 0.993 47 V CB -1.741 30.186 31.823 0.173 0.000 1.111 47 V HN -0.020 8.345 8.190 0.292 0.000 0.490 48 H N 7.927 127.092 119.070 0.159 0.000 2.679 48 H HA -0.033 4.723 4.556 0.123 -0.126 0.369 48 H C 1.015 176.454 175.328 0.185 0.000 1.178 48 H CA 1.180 57.311 56.048 0.139 0.000 1.419 48 H CB 1.233 31.051 29.762 0.094 0.000 1.458 48 H HN 0.753 9.356 8.280 0.539 0.000 0.605 49 E N 1.594 121.855 120.200 0.102 0.000 2.081 49 E HA -0.458 3.540 4.350 -0.586 0.000 0.235 49 E C 0.135 176.798 176.600 0.105 0.000 1.043 49 E CA 3.757 60.065 56.400 -0.153 0.000 0.924 49 E CB 0.586 30.113 29.700 -0.287 0.000 0.821 49 E HN 0.315 8.672 8.360 -0.003 0.000 0.517 50 E N -6.299 113.943 120.200 0.069 0.000 2.442 50 E HA 0.027 4.461 4.350 0.141 0.000 0.271 50 E C -0.482 176.156 176.600 0.063 0.000 1.002 50 E CA -0.923 55.532 56.400 0.091 0.000 0.864 50 E CB 2.678 32.413 29.700 0.057 0.000 1.573 50 E HN -0.395 7.986 8.360 0.034 0.000 0.456 51 E N 1.267 121.494 120.200 0.045 0.000 2.222 51 E HA -0.076 4.291 4.350 0.028 0.000 0.312 51 E C -1.147 175.462 176.600 0.014 0.000 1.263 51 E CA -0.051 56.365 56.400 0.026 0.000 1.356 51 E CB -0.745 28.966 29.700 0.019 0.000 1.180 51 E HN 0.541 8.929 8.360 0.047 0.000 0.494 52 D N 4.282 124.692 120.400 0.016 0.000 2.505 52 D HA 0.182 4.823 4.640 0.003 0.000 0.242 52 D C 0.130 176.433 176.300 0.004 0.000 1.136 52 D CA -1.563 52.442 54.000 0.008 0.000 0.954 52 D CB 0.483 41.287 40.800 0.007 0.000 1.002 52 D HN 0.021 8.348 8.370 0.029 0.060 0.512 53 N N 6.503 125.201 118.700 -0.002 0.000 2.094 53 N HA -0.347 4.557 4.740 -0.012 -0.171 0.191 53 N C 1.713 177.220 175.510 -0.005 0.000 1.023 53 N CA 2.946 55.992 53.050 -0.007 0.000 0.857 53 N CB -0.056 38.426 38.487 -0.009 0.000 1.013 53 N HN 0.001 8.380 8.380 -0.002 0.000 0.426 54 T N -0.155 114.397 114.554 -0.004 0.000 2.869 54 T HA -0.286 4.062 4.350 -0.004 0.000 0.270 54 T C 0.664 175.365 174.700 0.001 0.000 1.082 54 T CA 2.674 64.772 62.100 -0.003 0.000 1.123 54 T CB -0.663 68.202 68.868 -0.005 0.000 0.856 54 T HN 0.226 8.450 8.240 -0.004 0.013 0.499 55 A N -1.497 121.327 122.820 0.007 0.000 2.172 55 A HA -0.198 4.131 4.320 0.015 0.000 0.216 55 A C 0.064 177.660 177.584 0.020 0.000 1.154 55 A CA 1.497 53.546 52.037 0.019 0.000 0.701 55 A CB 0.196 19.220 19.000 0.039 0.000 0.789 55 A HN -0.252 7.745 8.150 0.006 0.157 0.465 56 G N -3.291 105.512 108.800 0.006 0.000 2.191 56 G HA2 -0.133 3.827 3.960 0.000 0.000 0.090 56 G HA3 -0.133 3.830 3.960 0.004 0.000 0.090 56 G C -1.430 173.461 174.900 -0.015 0.000 1.980 56 G CA 0.156 45.256 45.100 -0.001 0.000 1.116 56 G HN 0.042 8.171 8.290 0.001 0.161 0.313 57 c N 0.692 119.274 118.600 -0.031 0.000 2.640 57 c HA 0.235 4.783 4.570 -0.038 0.000 0.330 57 c C 2.005 176.071 174.090 -0.041 0.000 1.416 57 c CA -2.306 53.996 56.329 -0.046 0.000 2.396 57 c CB 0.760 43.223 42.510 -0.078 0.000 2.330 57 c HN 0.064 8.275 8.230 -0.033 0.000 0.704 58 T N 0.627 115.154 114.554 -0.044 0.000 2.718 58 T HA -0.470 3.975 4.350 -0.027 -0.112 0.266 58 T C -0.472 174.209 174.700 -0.032 0.000 1.033 58 T CA 2.874 64.953 62.100 -0.036 0.000 1.151 58 T CB 0.156 69.001 68.868 -0.039 0.000 0.853 58 T HN 0.323 8.535 8.240 -0.048 0.000 0.466 59 S N -2.503 113.171 115.700 -0.044 0.000 2.582 59 S HA 0.001 4.592 4.470 -0.016 -0.131 0.287 59 S C -2.930 171.638 174.600 -0.052 0.000 1.146 59 S CA 0.393 58.575 58.200 -0.030 0.000 0.941 59 S CB 2.187 65.377 63.200 -0.016 0.000 1.115 59 S HN -0.900 7.350 8.310 -0.064 0.021 0.458 60 A N 5.005 127.817 122.820 -0.014 0.000 2.881 60 A HA 0.224 4.531 4.320 -0.021 0.000 0.265 60 A C -1.954 175.744 177.584 0.190 0.000 1.297 60 A CA 0.117 52.157 52.037 0.004 0.000 0.989 60 A CB 1.234 20.139 19.000 -0.160 0.000 1.421 60 A HN -0.197 7.960 8.150 0.011 0.000 0.688 61 G N 0.313 109.221 108.800 0.179 0.000 2.661 61 G HA2 0.012 4.012 3.960 0.066 0.000 0.272 61 G HA3 0.012 4.005 3.960 0.054 0.000 0.272 61 G C -2.304 172.680 174.900 0.140 0.000 1.296 61 G CA -1.102 44.067 45.100 0.114 0.000 0.998 61 G HN -0.455 7.924 8.290 0.149 0.000 0.553 62 P HA -0.058 4.357 4.420 -0.010 0.000 0.273 62 P C -0.696 176.500 177.300 -0.173 0.000 1.250 62 P CA -0.525 62.536 63.100 -0.065 0.000 0.793 62 P CB 0.992 32.637 31.700 -0.091 0.000 1.011 63 H N -0.935 117.892 119.070 -0.405 0.000 3.216 63 H HA -0.367 3.928 4.556 -0.435 0.000 0.283 63 H C -0.132 175.046 175.328 -0.251 0.000 0.921 63 H CA 0.789 56.617 56.048 -0.367 0.000 1.419 63 H CB -0.190 29.397 29.762 -0.292 0.000 1.460 63 H HN 0.327 8.581 8.280 -0.043 0.000 0.553 64 F N 6.527 126.400 119.950 -0.129 0.000 2.608 64 F HA -0.229 4.461 4.527 -0.072 -0.206 0.380 64 F C -0.973 174.755 175.800 -0.120 0.000 1.083 64 F CA 0.664 58.616 58.000 -0.079 0.000 1.266 64 F CB 0.554 39.547 39.000 -0.013 0.000 1.076 64 F HN -0.391 7.959 8.300 0.085 0.000 0.574 65 N N 6.413 125.217 118.700 0.172 0.000 2.716 65 N HA 0.375 5.180 4.740 0.109 0.000 0.245 65 N C -1.821 173.788 175.510 0.164 0.000 1.495 65 N CA -2.067 51.021 53.050 0.063 0.000 0.759 65 N CB 0.715 39.067 38.487 -0.225 0.000 1.261 65 N HN 0.022 8.374 8.380 -0.047 0.000 0.515 66 P HA 0.024 4.601 4.420 0.260 0.000 0.218 66 P C 0.033 177.431 177.300 0.164 0.000 1.152 66 P CA 1.723 64.989 63.100 0.277 0.000 0.826 66 P CB 0.408 32.320 31.700 0.353 0.000 0.790 67 L N -4.493 116.815 121.223 0.142 0.000 2.558 67 L HA 0.125 4.523 4.340 0.096 0.000 0.225 67 L C -0.676 176.248 176.870 0.091 0.000 1.128 67 L CA -0.346 54.556 54.840 0.105 0.000 0.868 67 L CB -0.003 42.110 42.059 0.091 0.000 1.006 67 L HN -0.294 8.030 8.230 0.156 0.000 0.454 68 S N -2.150 113.605 115.700 0.093 0.000 3.697 68 S HA -0.400 4.180 4.470 0.053 -0.078 0.388 68 S C -0.814 173.847 174.600 0.102 0.000 0.941 68 S CA 1.021 59.265 58.200 0.073 0.000 1.247 68 S CB -1.227 62.000 63.200 0.045 0.000 0.904 68 S HN -0.595 7.636 8.310 0.101 0.139 0.518 69 R N -0.864 119.739 120.500 0.172 0.000 2.705 69 R HA 0.207 4.610 4.340 0.106 0.000 0.246 69 R C -0.966 175.485 176.300 0.251 0.000 1.142 69 R CA -2.139 54.064 56.100 0.171 0.000 1.114 69 R CB 1.998 32.381 30.300 0.138 0.000 1.256 69 R HN 0.131 8.905 8.270 0.225 -0.369 0.536 70 K N -1.023 119.446 120.400 0.116 0.000 2.102 70 K HA -0.105 4.359 4.320 0.240 0.000 0.244 70 K C -0.017 176.406 176.600 -0.295 0.000 1.021 70 K CA 0.174 56.503 56.287 0.070 0.000 0.913 70 K CB 1.046 33.553 32.500 0.011 0.000 1.062 70 K HN -0.014 8.266 8.250 0.052 0.000 0.485 71 H N 0.583 119.332 119.070 -0.535 0.000 2.679 71 H HA 0.041 3.684 4.556 -1.798 -0.167 0.369 71 H C 0.434 175.543 175.328 -0.365 0.000 1.178 71 H CA 1.058 56.600 56.048 -0.843 0.000 1.419 71 H CB 1.627 31.137 29.762 -0.421 0.000 1.458 71 H HN 0.301 8.454 8.280 -0.052 0.096 0.605 72 G N 3.718 111.800 108.800 -1.196 0.000 2.562 72 G HA2 0.113 3.752 3.960 -0.680 0.000 0.190 72 G HA3 0.113 4.057 3.960 -0.409 -0.229 0.190 72 G C -2.478 172.107 174.900 -0.526 0.000 1.196 72 G CA 0.262 44.925 45.100 -0.729 0.000 0.986 72 G HN 0.136 7.846 8.290 -1.493 -0.317 0.512 73 G N -2.361 106.313 108.800 -0.211 0.000 3.042 73 G HA2 0.655 4.749 3.960 -0.001 0.000 0.278 73 G HA3 0.655 4.601 3.960 -0.024 0.000 0.278 73 G C -1.700 173.179 174.900 -0.036 0.000 1.371 73 G CA -1.763 43.301 45.100 -0.060 0.000 1.009 73 G HN 0.044 8.624 8.290 -0.184 -0.400 0.523 74 P HA -0.198 4.226 4.420 0.006 0.000 0.218 74 P C 0.676 177.970 177.300 -0.010 0.000 1.148 74 P CA 1.889 64.991 63.100 0.004 0.000 0.822 74 P CB 0.438 32.148 31.700 0.018 0.000 0.784 75 K N -4.628 115.764 120.400 -0.014 0.000 2.458 75 K HA -0.009 4.304 4.320 -0.013 0.000 0.194 75 K C -0.348 176.235 176.600 -0.028 0.000 1.024 75 K CA -0.165 56.112 56.287 -0.016 0.000 1.108 75 K CB -0.131 32.363 32.500 -0.011 0.000 0.846 75 K HN -0.005 8.208 8.250 -0.012 0.030 0.518 76 D N 1.084 121.458 120.400 -0.045 0.000 2.332 76 D HA 0.169 4.781 4.640 -0.046 0.000 0.252 76 D C -0.422 175.848 176.300 -0.050 0.000 1.050 76 D CA -0.216 53.749 54.000 -0.057 0.000 0.970 76 D CB 1.226 41.967 40.800 -0.097 0.000 1.141 76 D HN -0.424 7.746 8.370 -0.050 0.170 0.485 77 E N 0.361 120.534 120.200 -0.046 0.000 2.107 77 E HA -0.248 4.087 4.350 -0.026 0.000 0.191 77 E C 0.140 176.715 176.600 -0.041 0.000 0.982 77 E CA 2.266 58.646 56.400 -0.034 0.000 0.809 77 E CB 0.399 30.083 29.700 -0.026 0.000 0.756 77 E HN 0.307 8.639 8.360 -0.047 0.000 0.459 78 E N -0.752 119.408 120.200 -0.067 0.000 2.073 78 E HA 0.127 4.446 4.350 -0.050 0.000 0.269 78 E C -1.951 174.553 176.600 -0.160 0.000 0.917 78 E CA -0.936 55.413 56.400 -0.086 0.000 0.757 78 E CB 0.493 30.143 29.700 -0.083 0.000 1.111 78 E HN -0.077 8.207 8.360 -0.078 0.029 0.410 79 R N 2.570 122.993 120.500 -0.127 0.000 2.548 79 R HA 0.315 4.661 4.340 -0.317 -0.196 0.280 79 R C -1.317 174.973 176.300 -0.016 0.000 1.061 79 R CA -1.609 54.399 56.100 -0.154 0.000 0.915 79 R CB 2.473 32.723 30.300 -0.085 0.000 1.210 79 R HN 0.104 8.339 8.270 -0.059 0.000 0.442 80 H N 1.430 120.543 119.070 0.072 0.000 2.639 80 H HA 0.020 4.633 4.556 0.094 0.000 0.373 80 H C 1.460 176.835 175.328 0.079 0.000 1.372 80 H CA -0.659 55.457 56.048 0.114 0.000 1.448 80 H CB 0.664 30.548 29.762 0.204 0.000 1.544 80 H HN 0.613 9.259 8.280 -0.152 -0.458 0.615 81 V N 0.917 120.951 119.914 0.201 0.000 2.282 81 V HA -0.297 3.809 4.120 -0.024 0.000 0.249 81 V C 0.027 176.148 176.094 0.046 0.000 1.057 81 V CA 2.543 64.864 62.300 0.034 0.000 1.032 81 V CB 0.119 31.898 31.823 -0.074 0.000 0.645 81 V HN 0.459 8.795 8.190 0.243 0.000 0.447 82 G N -4.105 104.772 108.800 0.127 0.000 4.098 82 G HA2 0.134 4.162 3.960 0.112 0.000 0.300 82 G HA3 0.134 4.181 3.960 0.144 0.000 0.300 82 G C -1.528 173.515 174.900 0.239 0.000 1.187 82 G CA -1.187 44.001 45.100 0.148 0.000 0.964 82 G HN -0.415 7.986 8.290 0.185 0.000 0.559 83 D N 2.789 123.338 120.400 0.248 0.000 2.558 83 D HA 0.203 5.150 4.640 0.512 0.000 0.221 83 D C -0.321 176.128 176.300 0.249 0.000 1.143 83 D CA -0.875 53.317 54.000 0.320 0.000 1.010 83 D CB -1.188 39.724 40.800 0.187 0.000 1.068 83 D HN -0.346 8.072 8.370 0.194 0.069 0.511 84 L N 1.958 123.348 121.223 0.278 0.000 2.922 84 L HA 0.022 4.440 4.340 0.130 0.000 0.244 84 L C 0.904 177.884 176.870 0.183 0.000 1.324 84 L CA -0.445 54.504 54.840 0.182 0.000 1.172 84 L CB -2.477 39.676 42.059 0.158 0.000 1.545 84 L HN -0.393 8.006 8.230 0.346 0.039 0.438 85 G N 1.047 109.982 108.800 0.225 0.000 2.689 85 G HA2 -0.514 3.633 3.960 0.311 0.000 0.371 85 G HA3 -0.514 3.534 3.960 0.147 0.000 0.371 85 G C -1.689 173.349 174.900 0.230 0.000 1.062 85 G CA 1.887 47.127 45.100 0.233 0.000 0.873 85 G HN 0.083 8.393 8.290 0.216 0.110 0.697 86 N N -0.310 118.487 118.700 0.161 0.000 2.525 86 N HA 0.388 5.365 4.740 0.223 -0.103 0.270 86 N C -1.413 174.170 175.510 0.122 0.000 1.321 86 N CA -1.805 51.347 53.050 0.170 0.000 0.797 86 N CB 3.953 42.530 38.487 0.150 0.000 1.529 86 N HN -0.659 7.793 8.380 0.121 0.000 0.491 87 V N -5.663 114.349 119.914 0.163 0.000 3.204 87 V HA 0.581 4.716 4.120 0.025 0.000 0.316 87 V C -1.871 174.301 176.094 0.131 0.000 1.160 87 V CA -3.161 59.191 62.300 0.085 0.000 1.044 87 V CB 3.259 35.077 31.823 -0.008 0.000 1.136 87 V HN 0.762 9.014 8.190 0.281 0.107 0.455 88 T N 2.053 116.666 114.554 0.098 0.000 2.809 88 T HA 0.348 4.918 4.350 0.106 -0.157 0.284 88 T C -1.004 173.776 174.700 0.134 0.000 0.992 88 T CA -0.091 62.071 62.100 0.102 0.000 0.957 88 T CB 1.492 70.391 68.868 0.051 0.000 0.942 88 T HN 0.253 8.528 8.240 0.057 0.000 0.439 89 A N 7.408 130.354 122.820 0.209 0.000 2.310 89 A HA 0.296 4.782 4.320 0.133 -0.086 0.299 89 A C -1.045 176.606 177.584 0.112 0.000 1.147 89 A CA -2.002 50.143 52.037 0.180 0.000 0.818 89 A CB 1.703 20.863 19.000 0.266 0.000 1.096 89 A HN 1.018 9.195 8.150 0.239 0.116 0.495 90 D N 4.308 124.753 120.400 0.075 0.000 2.369 90 D HA -0.102 4.565 4.640 0.045 0.000 0.241 90 D C 1.305 177.637 176.300 0.054 0.000 1.271 90 D CA -0.059 53.972 54.000 0.052 0.000 0.942 90 D CB 0.721 41.543 40.800 0.036 0.000 1.129 90 D HN 0.387 8.682 8.370 0.069 0.116 0.476 91 K N -2.150 118.273 120.400 0.039 0.000 2.360 91 K HA -0.267 4.077 4.320 0.039 0.000 0.201 91 K C 0.128 176.746 176.600 0.032 0.000 1.046 91 K CA 2.410 58.718 56.287 0.034 0.000 0.940 91 K CB -0.475 32.039 32.500 0.025 0.000 0.748 91 K HN 0.415 8.685 8.250 0.033 0.000 0.465 92 D N -3.129 117.289 120.400 0.030 0.000 2.349 92 D HA 0.048 4.701 4.640 0.021 0.000 0.214 92 D C 0.089 176.405 176.300 0.026 0.000 1.063 92 D CA -0.107 53.908 54.000 0.024 0.000 0.847 92 D CB 0.571 41.382 40.800 0.019 0.000 0.933 92 D HN -0.285 8.037 8.370 0.032 0.067 0.513 93 G N -0.349 108.474 108.800 0.037 0.000 2.182 93 G HA2 -0.362 3.677 3.960 0.058 0.000 0.248 93 G HA3 -0.362 3.734 3.960 0.022 -0.122 0.248 93 G C -1.939 172.973 174.900 0.021 0.000 1.042 93 G CA 0.436 45.557 45.100 0.034 0.000 0.775 93 G HN -0.062 8.055 8.290 0.047 0.201 0.501 94 V N -0.418 119.516 119.914 0.034 0.000 2.384 94 V HA 0.249 4.465 4.120 0.025 -0.082 0.287 94 V C -1.402 174.721 176.094 0.049 0.000 1.020 94 V CA -1.331 60.988 62.300 0.032 0.000 0.850 94 V CB 2.460 34.298 31.823 0.026 0.000 0.987 94 V HN -0.322 7.893 8.190 0.041 0.000 0.436 95 A N 8.525 131.379 122.820 0.057 0.000 2.277 95 A HA 0.439 4.967 4.320 0.066 -0.169 0.318 95 A C -1.197 176.399 177.584 0.020 0.000 1.339 95 A CA -1.939 50.137 52.037 0.066 0.000 0.875 95 A CB 1.291 20.371 19.000 0.134 0.000 1.158 95 A HN 0.348 8.529 8.150 0.051 0.000 0.514 96 D N 6.826 127.230 120.400 0.008 0.000 2.352 96 D HA 0.194 5.036 4.640 0.007 -0.197 0.245 96 D C -0.461 175.814 176.300 -0.040 0.000 1.224 96 D CA 0.026 54.023 54.000 -0.003 0.000 0.879 96 D CB 0.157 40.959 40.800 0.005 0.000 1.057 96 D HN 0.218 8.598 8.370 0.017 0.000 0.491 97 V N 5.621 125.484 119.914 -0.084 0.000 2.686 97 V HA 0.112 4.139 4.120 -0.154 0.000 0.295 97 V C -0.219 175.855 176.094 -0.033 0.000 1.057 97 V CA -0.303 61.907 62.300 -0.150 0.000 1.012 97 V CB 1.332 32.940 31.823 -0.359 0.000 1.006 97 V HN 0.437 8.456 8.190 -0.060 0.135 0.477 98 S N 4.086 119.762 115.700 -0.041 0.000 2.325 98 S HA 0.331 4.999 4.470 0.092 -0.143 0.228 98 S C -1.325 173.264 174.600 -0.020 0.000 0.942 98 S CA 0.374 58.575 58.200 0.002 0.000 1.070 98 S CB 0.710 63.882 63.200 -0.046 0.000 1.232 98 S HN 0.108 8.369 8.310 -0.081 0.000 0.405 99 I N 4.875 125.441 120.570 -0.007 0.000 3.493 99 I HA 0.582 4.749 4.170 -0.005 0.000 0.315 99 I C -2.435 173.699 176.117 0.027 0.000 1.202 99 I CA -1.256 60.043 61.300 -0.003 0.000 0.943 99 I CB 4.404 42.393 38.000 -0.018 0.000 1.349 99 I HN 0.764 8.872 8.210 0.010 0.107 0.480 100 E N -0.305 119.915 120.200 0.034 0.000 2.372 100 E HA 0.469 4.972 4.350 0.079 -0.105 0.279 100 E C -2.250 174.381 176.600 0.051 0.000 0.946 100 E CA -1.511 54.922 56.400 0.055 0.000 0.769 100 E CB 3.474 33.202 29.700 0.046 0.000 1.230 100 E HN -0.005 8.369 8.360 0.024 0.000 0.442 101 D N 0.219 120.657 120.400 0.064 0.000 2.583 101 D HA 0.250 4.910 4.640 0.034 0.000 0.248 101 D C -1.473 174.850 176.300 0.038 0.000 1.209 101 D CA -1.629 52.400 54.000 0.048 0.000 0.848 101 D CB 3.535 44.370 40.800 0.059 0.000 1.431 101 D HN -0.059 8.359 8.370 0.080 0.000 0.436 102 S N 0.348 116.057 115.700 0.015 0.000 2.780 102 S HA 0.322 4.802 4.470 0.016 0.000 0.248 102 S C 0.411 174.998 174.600 -0.021 0.000 1.036 102 S CA -0.105 58.099 58.200 0.007 0.000 1.061 102 S CB 1.462 64.667 63.200 0.009 0.000 1.037 102 S HN 0.310 8.625 8.310 0.008 0.000 0.584 103 V N 1.679 121.562 119.914 -0.052 0.000 2.346 103 V HA -0.118 3.929 4.120 -0.122 0.000 0.244 103 V C 0.508 176.469 176.094 -0.222 0.000 1.037 103 V CA 1.623 63.843 62.300 -0.134 0.000 1.029 103 V CB 0.440 32.182 31.823 -0.135 0.000 0.663 103 V HN 0.208 8.846 8.190 -0.032 -0.468 0.454 104 I N -7.125 113.357 120.570 -0.147 0.000 3.337 104 I HA -0.161 3.897 4.170 -0.187 0.000 0.246 104 I C -0.693 175.426 176.117 0.002 0.000 1.235 104 I CA -0.717 60.519 61.300 -0.107 0.000 0.805 104 I CB 0.983 38.928 38.000 -0.093 0.000 1.684 104 I HN -0.577 7.580 8.210 -0.087 0.000 0.868 105 S N -3.027 112.686 115.700 0.022 0.000 2.560 105 S HA 0.236 4.833 4.470 0.023 -0.113 0.281 105 S C -0.193 174.398 174.600 -0.016 0.000 1.075 105 S CA -0.084 58.130 58.200 0.022 0.000 1.295 105 S CB 3.339 66.570 63.200 0.051 0.000 1.156 105 S HN 0.295 8.537 8.310 0.004 0.071 0.627 106 L N -1.262 119.923 121.223 -0.064 0.000 5.051 106 L HA -0.316 3.987 4.340 -0.159 -0.058 0.432 106 L C -2.526 174.306 176.870 -0.063 0.000 1.055 106 L CA 2.017 56.798 54.840 -0.098 0.000 1.095 106 L CB -0.473 41.540 42.059 -0.076 0.000 1.957 106 L HN -0.113 8.071 8.230 -0.077 0.000 0.727 107 S N -5.915 109.761 115.700 -0.040 0.000 2.514 107 S HA 0.092 4.541 4.470 -0.035 0.000 0.183 107 S C -1.392 173.196 174.600 -0.020 0.000 0.656 107 S CA -0.062 58.121 58.200 -0.028 0.000 0.872 107 S CB 1.434 64.623 63.200 -0.018 0.000 1.436 107 S HN -0.435 7.725 8.310 -0.030 0.132 0.427 108 G N 2.785 111.567 108.800 -0.031 0.000 2.352 108 G HA2 -0.104 3.836 3.960 -0.034 0.000 0.283 108 G HA3 -0.104 3.844 3.960 -0.020 0.000 0.283 108 G C -0.790 174.066 174.900 -0.073 0.000 1.308 108 G CA 0.262 45.341 45.100 -0.035 0.000 0.892 108 G HN -0.554 7.711 8.290 -0.041 0.000 0.504 109 D N 2.207 122.536 120.400 -0.118 0.000 2.126 109 D HA -0.309 4.215 4.640 -0.194 0.000 0.190 109 D C 0.739 176.831 176.300 -0.347 0.000 1.001 109 D CA 3.282 57.128 54.000 -0.256 0.000 0.841 109 D CB 0.098 40.684 40.800 -0.358 0.000 0.949 109 D HN 0.346 8.663 8.370 -0.088 0.000 0.446 110 H N -1.146 117.877 119.070 -0.078 0.000 2.713 110 H HA 0.198 4.651 4.556 -0.172 0.000 0.294 110 H C -0.507 174.739 175.328 -0.137 0.000 1.366 110 H CA -2.298 53.670 56.048 -0.133 0.000 1.139 110 H CB -1.334 28.347 29.762 -0.135 0.000 1.487 110 H HN -0.442 7.773 8.280 -0.109 0.000 0.504 111 S N 1.002 116.670 115.700 -0.054 0.000 2.887 111 S HA -0.275 4.183 4.470 -0.075 -0.034 0.337 111 S C 0.893 175.426 174.600 -0.112 0.000 1.209 111 S CA 1.707 59.862 58.200 -0.076 0.000 1.186 111 S CB -0.040 63.122 63.200 -0.064 0.000 0.925 111 S HN -0.077 8.013 8.310 -0.076 0.174 0.522 112 I N -1.477 118.993 120.570 -0.165 0.000 3.428 112 I HA 0.037 4.091 4.170 -0.193 0.000 0.286 112 I C 0.163 176.160 176.117 -0.199 0.000 1.287 112 I CA -0.439 60.726 61.300 -0.226 0.000 1.396 112 I CB 0.211 37.993 38.000 -0.363 0.000 1.062 112 I HN -0.463 7.732 8.210 -0.169 -0.086 0.471 113 I N 1.548 122.023 120.570 -0.158 0.000 2.742 113 I HA -0.556 3.656 4.170 -0.123 -0.116 0.287 113 I C 1.032 177.113 176.117 -0.060 0.000 1.186 113 I CA 1.135 62.371 61.300 -0.106 0.000 1.417 113 I CB -2.756 35.199 38.000 -0.077 0.000 1.377 113 I HN -0.704 7.350 8.210 -0.141 0.071 0.556 114 G N 7.843 116.619 108.800 -0.040 0.000 2.238 114 G HA2 -0.412 3.546 3.960 -0.003 0.000 0.217 114 G HA3 -0.412 3.551 3.960 0.006 0.000 0.217 114 G C -0.725 174.190 174.900 0.024 0.000 0.996 114 G CA -0.092 45.006 45.100 -0.003 0.000 0.632 114 G HN 1.085 9.234 8.290 -0.051 0.110 0.503 115 R N 0.484 120.994 120.500 0.016 0.000 2.652 115 R HA 0.107 4.530 4.340 0.139 0.000 0.271 115 R C -0.743 175.601 176.300 0.074 0.000 1.129 115 R CA -1.296 54.850 56.100 0.078 0.000 1.200 115 R CB 0.730 31.062 30.300 0.054 0.000 1.146 115 R HN -0.090 7.986 8.270 -0.037 0.172 0.581 116 T N 2.012 116.641 114.554 0.126 0.000 2.963 116 T HA 0.330 4.857 4.350 0.057 -0.142 0.343 116 T C -1.700 173.072 174.700 0.120 0.000 1.146 116 T CA 0.197 62.356 62.100 0.099 0.000 1.016 116 T CB 0.238 69.168 68.868 0.103 0.000 1.046 116 T HN -0.120 8.234 8.240 0.189 0.000 0.496 117 L N 9.342 130.622 121.223 0.095 0.000 2.265 117 L HA 0.581 5.226 4.340 0.206 -0.181 0.288 117 L C -2.205 174.640 176.870 -0.041 0.000 1.058 117 L CA -1.046 53.874 54.840 0.135 0.000 0.809 117 L CB 1.519 43.730 42.059 0.254 0.000 1.179 117 L HN -0.077 8.195 8.230 0.071 0.000 0.429 118 V N 5.687 125.494 119.914 -0.177 0.000 2.789 118 V HA 0.313 4.181 4.120 -0.419 0.000 0.311 118 V C -2.422 173.267 176.094 -0.674 0.000 1.073 118 V CA -2.109 59.910 62.300 -0.470 0.000 0.921 118 V CB 4.238 35.585 31.823 -0.794 0.000 1.009 118 V HN 0.428 8.614 8.190 -0.007 0.000 0.426 119 V N 4.367 123.792 119.914 -0.815 0.000 2.630 119 V HA 0.730 4.378 4.120 -1.066 -0.168 0.305 119 V C -1.508 174.277 176.094 -0.515 0.000 1.046 119 V CA -3.551 58.218 62.300 -0.886 0.000 0.934 119 V CB 2.903 34.149 31.823 -0.962 0.000 1.003 119 V HN 0.325 8.136 8.190 -0.631 0.000 0.451 120 H N 5.918 124.915 119.070 -0.122 0.000 2.573 120 H HA 0.473 5.178 4.556 0.029 -0.132 0.351 120 H C 0.763 176.213 175.328 0.204 0.000 1.163 120 H CA -0.898 55.185 56.048 0.059 0.000 1.205 120 H CB 3.699 33.551 29.762 0.150 0.000 1.605 120 H HN 0.704 9.014 8.280 0.050 0.000 0.525 121 E N 3.624 124.001 120.200 0.294 0.000 2.023 121 E HA -0.306 4.270 4.350 0.377 0.000 0.196 121 E C 0.366 177.101 176.600 0.224 0.000 1.003 121 E CA 3.244 59.823 56.400 0.299 0.000 0.809 121 E CB 0.635 30.435 29.700 0.166 0.000 0.755 121 E HN 0.512 9.012 8.360 0.234 0.000 0.449 122 K N -1.904 118.578 120.400 0.136 0.000 2.148 122 K HA 0.214 4.497 4.320 -0.063 0.000 0.239 122 K C -0.909 175.698 176.600 0.012 0.000 1.018 122 K CA -0.995 55.304 56.287 0.020 0.000 0.923 122 K CB 1.448 33.971 32.500 0.039 0.000 1.117 122 K HN -0.034 8.231 8.250 0.183 0.095 0.477 123 A N -0.540 122.266 122.820 -0.023 0.000 2.462 123 A HA -0.108 4.281 4.320 0.019 -0.057 0.243 123 A C -0.112 177.516 177.584 0.074 0.000 1.076 123 A CA 0.195 52.242 52.037 0.017 0.000 0.773 123 A CB 0.587 19.589 19.000 0.002 0.000 1.010 123 A HN 0.211 8.338 8.150 -0.037 0.000 0.493 124 D N 1.406 121.887 120.400 0.135 0.000 2.450 124 D HA -0.273 4.598 4.640 0.186 -0.119 0.247 124 D C -0.104 176.280 176.300 0.140 0.000 1.162 124 D CA 1.070 55.191 54.000 0.202 0.000 0.879 124 D CB 0.529 41.537 40.800 0.347 0.000 1.163 124 D HN 0.122 8.578 8.370 0.143 0.000 0.472 125 D N 4.956 125.429 120.400 0.120 0.000 2.338 125 D HA -0.087 4.585 4.640 0.054 0.000 0.239 125 D C 1.164 177.505 176.300 0.068 0.000 1.095 125 D CA -0.358 53.687 54.000 0.075 0.000 0.888 125 D CB 0.456 41.286 40.800 0.051 0.000 0.899 125 D HN 0.331 8.628 8.370 0.118 0.144 0.525 126 L N -3.751 117.521 121.223 0.083 0.000 3.737 126 L HA -0.390 3.939 4.340 -0.079 -0.036 0.418 126 L C 0.451 177.274 176.870 -0.079 0.000 1.216 126 L CA 1.095 55.921 54.840 -0.024 0.000 0.915 126 L CB -2.834 39.215 42.059 -0.017 0.000 1.834 126 L HN 0.571 9.198 8.230 0.164 -0.298 0.943 127 G N -3.013 105.797 108.800 0.017 0.000 2.450 127 G HA2 -0.365 3.891 3.960 0.172 0.000 0.302 127 G HA3 -0.365 3.662 3.960 -0.036 -0.088 0.302 127 G C -0.388 174.505 174.900 -0.012 0.000 0.957 127 G CA 1.449 46.581 45.100 0.054 0.000 1.005 127 G HN -0.068 8.451 8.290 0.181 -0.120 0.514 128 K N -4.093 116.304 120.400 -0.004 0.000 2.387 128 K HA 0.220 4.528 4.320 -0.018 0.000 0.203 128 K C 0.490 177.089 176.600 -0.002 0.000 1.030 128 K CA -0.782 55.499 56.287 -0.011 0.000 1.099 128 K CB 0.495 32.986 32.500 -0.016 0.000 0.863 128 K HN -0.557 7.667 8.250 0.011 0.033 0.529 129 G N -0.607 108.195 108.800 0.005 0.000 2.708 129 G HA2 -0.083 3.878 3.960 0.003 0.000 0.210 129 G HA3 -0.083 3.915 3.960 0.003 -0.036 0.210 129 G C 0.449 175.348 174.900 -0.002 0.000 1.141 129 G CA 0.262 45.364 45.100 0.002 0.000 0.788 129 G HN -0.364 8.088 8.290 0.013 -0.154 0.531 130 G N -1.563 107.235 108.800 -0.003 0.000 2.249 130 G HA2 -0.339 3.618 3.960 -0.005 0.000 0.273 130 G HA3 -0.339 3.619 3.960 -0.004 0.000 0.273 130 G C -1.214 173.683 174.900 -0.005 0.000 1.036 130 G CA 0.609 45.706 45.100 -0.004 0.000 0.824 130 G HN 0.229 8.426 8.290 -0.004 0.091 0.504 131 N N -3.545 115.151 118.700 -0.007 0.000 2.406 131 N HA 0.092 4.827 4.740 -0.008 0.000 0.283 131 N C -0.377 175.124 175.510 -0.015 0.000 1.074 131 N CA -1.799 51.245 53.050 -0.010 0.000 0.916 131 N CB 2.016 40.497 38.487 -0.010 0.000 1.639 131 N HN -0.641 7.715 8.380 -0.006 0.020 0.485 132 E N 3.697 123.888 120.200 -0.015 0.000 2.110 132 E HA -0.476 3.866 4.350 -0.013 0.000 0.225 132 E C 2.053 178.629 176.600 -0.041 0.000 1.063 132 E CA 4.203 60.591 56.400 -0.020 0.000 0.906 132 E CB -0.328 29.361 29.700 -0.019 0.000 0.795 132 E HN 0.677 9.030 8.360 -0.012 0.000 0.479 133 Q N -1.348 118.424 119.800 -0.047 0.000 1.978 133 Q HA -0.339 3.948 4.340 -0.089 0.000 0.211 133 Q C 1.830 177.765 176.000 -0.108 0.000 1.013 133 Q CA 3.155 58.913 55.803 -0.074 0.000 0.869 133 Q CB -0.777 27.931 28.738 -0.049 0.000 0.953 133 Q HN 0.524 8.773 8.270 -0.034 0.000 0.415 134 S N -2.141 113.517 115.700 -0.071 0.000 2.380 134 S HA -0.353 4.195 4.470 -0.072 -0.121 0.229 134 S C 2.253 176.836 174.600 -0.029 0.000 1.050 134 S CA 2.984 61.153 58.200 -0.052 0.000 1.100 134 S CB -0.370 62.821 63.200 -0.015 0.000 0.984 134 S HN 0.320 8.602 8.310 -0.047 0.000 0.434 135 T N -2.258 112.289 114.554 -0.012 0.000 3.163 135 T HA -0.131 4.384 4.350 0.047 -0.137 0.260 135 T C 0.878 175.603 174.700 0.043 0.000 1.156 135 T CA 2.345 64.458 62.100 0.021 0.000 1.072 135 T CB -0.644 68.228 68.868 0.007 0.000 0.937 135 T HN 0.362 8.412 8.240 -0.021 0.177 0.528 136 K N -0.162 120.206 120.400 -0.053 0.000 2.387 136 K HA 0.123 4.533 4.320 0.150 0.000 0.197 136 K C 0.730 176.956 176.600 -0.625 0.000 1.127 136 K CA 1.485 57.710 56.287 -0.103 0.000 0.950 136 K CB 1.428 33.853 32.500 -0.124 0.000 1.017 136 K HN 0.094 8.103 8.250 -0.100 0.181 0.519 137 T N -7.497 106.573 114.554 -0.807 0.000 2.980 137 T HA 0.147 2.942 4.350 -2.592 0.000 0.252 137 T C 0.640 174.684 174.700 -1.093 0.000 0.962 137 T CA -0.030 61.273 62.100 -1.328 0.000 0.932 137 T CB 3.625 72.110 68.868 -0.638 0.000 1.188 137 T HN 0.066 7.848 8.240 -0.428 0.201 0.500 138 G N 2.284 110.803 108.800 -0.469 0.000 2.144 138 G HA2 -0.396 3.703 3.960 0.155 0.000 0.218 138 G HA3 -0.396 3.778 3.960 0.116 -0.145 0.218 138 G C -0.118 174.754 174.900 -0.048 0.000 0.988 138 G CA 0.076 45.161 45.100 -0.025 0.000 0.659 138 G HN 0.055 8.021 8.290 -0.329 0.127 0.522 139 N N -1.955 116.681 118.700 -0.106 0.000 2.714 139 N HA -0.493 4.212 4.740 -0.058 0.000 0.250 139 N C -1.056 174.442 175.510 -0.020 0.000 1.117 139 N CA 1.129 54.150 53.050 -0.049 0.000 0.719 139 N CB -0.764 37.714 38.487 -0.016 0.000 1.081 139 N HN 0.109 8.345 8.380 -0.182 0.035 0.557 140 A N -5.411 117.376 122.820 -0.056 0.000 2.235 140 A HA -0.010 4.478 4.320 0.044 -0.142 0.208 140 A C -0.414 177.248 177.584 0.129 0.000 1.172 140 A CA 0.514 52.557 52.037 0.010 0.000 0.786 140 A CB 0.323 19.262 19.000 -0.102 0.000 0.804 140 A HN -0.131 7.893 8.150 -0.151 0.035 0.479 141 G N -3.383 105.487 108.800 0.117 0.000 2.698 141 G HA2 -0.462 3.558 3.960 0.100 0.000 0.233 141 G HA3 -0.462 3.570 3.960 0.121 0.000 0.233 141 G C -0.677 174.372 174.900 0.248 0.000 1.352 141 G CA -0.462 44.726 45.100 0.145 0.000 0.879 141 G HN -0.293 7.945 8.290 0.052 0.082 0.567 142 S N 1.212 117.002 115.700 0.150 0.000 2.576 142 S HA -0.171 4.365 4.470 0.110 0.000 0.272 142 S C -0.188 174.446 174.600 0.057 0.000 1.352 142 S CA 0.838 59.099 58.200 0.101 0.000 1.021 142 S CB 0.606 63.835 63.200 0.048 0.000 0.887 142 S HN 0.095 8.470 8.310 0.108 0.000 0.542 143 R N 4.285 124.742 120.500 -0.073 0.000 2.296 143 R HA 0.094 4.355 4.340 -0.386 -0.153 0.327 143 R C 0.185 176.380 176.300 -0.175 0.000 1.137 143 R CA -0.603 55.341 56.100 -0.259 0.000 1.020 143 R CB -0.602 29.481 30.300 -0.361 0.000 1.110 143 R HN 0.313 8.554 8.270 -0.049 0.000 0.499 144 L N 2.949 124.086 121.223 -0.143 0.000 1.990 144 L HA -0.301 3.995 4.340 -0.074 0.000 0.213 144 L C -0.086 176.698 176.870 -0.143 0.000 1.072 144 L CA 2.389 57.160 54.840 -0.114 0.000 0.755 144 L CB -0.017 41.973 42.059 -0.116 0.000 0.889 144 L HN 0.413 8.566 8.230 -0.128 0.000 0.432 145 A N -8.022 114.676 122.820 -0.203 0.000 2.515 145 A HA 0.200 4.494 4.320 -0.147 -0.062 0.296 145 A C -2.512 174.921 177.584 -0.250 0.000 1.094 145 A CA -1.043 50.881 52.037 -0.189 0.000 0.718 145 A CB 2.736 21.642 19.000 -0.156 0.000 1.307 145 A HN -0.732 7.262 8.150 -0.261 0.000 0.408 146 c N -2.558 115.926 118.600 -0.194 0.000 3.044 146 c HA 0.511 4.918 4.570 -0.273 0.000 0.315 146 c C -1.251 172.765 174.090 -0.123 0.000 1.320 146 c CA -1.288 54.921 56.329 -0.200 0.000 1.582 146 c CB 4.218 46.621 42.510 -0.179 0.000 2.039 146 c HN 0.770 8.805 8.230 -0.143 0.109 0.466 147 G N -1.613 107.132 108.800 -0.092 0.000 2.451 147 G HA2 0.165 4.105 3.960 -0.033 0.000 0.292 147 G HA3 0.165 4.113 3.960 -0.020 0.000 0.292 147 G C -2.873 172.023 174.900 -0.007 0.000 1.427 147 G CA 0.462 45.541 45.100 -0.036 0.000 0.792 147 G HN -0.428 7.795 8.290 -0.111 0.000 0.498 148 V N -0.099 119.822 119.914 0.011 0.000 2.735 148 V HA 0.674 4.972 4.120 0.027 -0.162 0.310 148 V C -1.816 174.294 176.094 0.027 0.000 1.061 148 V CA -3.095 59.217 62.300 0.019 0.000 0.913 148 V CB 3.262 35.090 31.823 0.009 0.000 1.005 148 V HN 0.223 8.419 8.190 0.010 0.000 0.428 149 I N 6.036 126.615 120.570 0.015 0.000 2.342 149 I HA 0.298 4.639 4.170 0.037 -0.148 0.291 149 I C -1.052 175.043 176.117 -0.037 0.000 1.010 149 I CA -0.693 60.598 61.300 -0.015 0.000 1.308 149 I CB 0.038 37.963 38.000 -0.126 0.000 1.400 149 I HN 0.902 9.013 8.210 0.010 0.105 0.488 150 G N 5.827 114.613 108.800 -0.024 0.000 2.921 150 G HA2 0.501 4.440 3.960 -0.035 0.000 0.291 150 G HA3 0.501 4.453 3.960 -0.013 0.000 0.291 150 G C -2.389 172.497 174.900 -0.023 0.000 1.370 150 G CA -1.305 43.780 45.100 -0.025 0.000 0.847 150 G HN 0.827 9.117 8.290 -0.001 0.000 0.532 151 I N -0.853 119.705 120.570 -0.019 0.000 2.634 151 I HA -0.199 3.961 4.170 -0.018 0.000 0.284 151 I C -0.119 175.993 176.117 -0.008 0.000 1.124 151 I CA 0.425 61.717 61.300 -0.014 0.000 1.417 151 I CB 0.809 38.802 38.000 -0.011 0.000 1.396 151 I HN 0.161 8.361 8.210 -0.016 0.000 0.571 152 A N 7.545 130.360 122.820 -0.008 0.000 2.438 152 A HA 0.020 4.333 4.320 -0.011 0.000 0.280 152 A C -1.487 176.096 177.584 -0.001 0.000 1.160 152 A CA 0.361 52.393 52.037 -0.008 0.000 0.821 152 A CB -0.013 18.978 19.000 -0.015 0.000 1.101 152 A HN 0.463 8.499 8.150 -0.008 0.109 0.515 153 Q N 0.000 119.800 119.800 -0.000 0.000 2.315 153 Q HA 0.000 4.343 4.340 0.006 0.000 0.214 153 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 153 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 153 Q HN 0.000 8.269 8.270 -0.002 0.000 0.481