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 1ugo_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMDM GNQHPSISRL QEIQREVKAI EPQVVGFSGL SDDKNYKRLE DATA SEQUENCE RILTKQLFEI DSVDTEGKGD IQQARKRAAQ ETERLLKELE QNASGPSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 1 G C 0.000 174.898 174.900 -0.004 0.000 0.946 1 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 2 S N 1.705 117.402 115.700 -0.004 0.000 2.446 2 S HA 0.268 4.736 4.470 -0.004 0.000 0.230 2 S C -1.352 173.245 174.600 -0.005 0.000 1.051 2 S CA -0.156 58.042 58.200 -0.004 0.000 1.113 2 S CB 0.865 64.063 63.200 -0.003 0.000 1.184 2 S HN -0.237 8.070 8.310 -0.004 0.000 0.435 3 S N 6.849 122.546 115.700 -0.006 0.000 2.485 3 S HA 0.119 4.585 4.470 -0.007 0.000 0.312 3 S C -0.416 174.181 174.600 -0.006 0.000 1.102 3 S CA 0.312 58.508 58.200 -0.007 0.000 1.066 3 S CB 0.169 63.364 63.200 -0.008 0.000 1.102 3 S HN 0.323 8.630 8.310 -0.006 0.000 0.519 4 G N 2.700 111.497 108.800 -0.006 0.000 3.948 4 G HA2 0.134 4.090 3.960 -0.005 0.000 0.300 4 G HA3 0.134 4.091 3.960 -0.004 0.000 0.300 4 G C -1.374 173.523 174.900 -0.005 0.000 1.318 4 G CA 0.638 45.735 45.100 -0.005 0.000 0.768 4 G HN -0.053 8.233 8.290 -0.005 0.000 0.504 5 S N 0.719 116.415 115.700 -0.006 0.000 2.666 5 S HA 0.290 4.757 4.470 -0.004 0.000 0.165 5 S C -1.335 173.261 174.600 -0.006 0.000 0.865 5 S CA -0.178 58.019 58.200 -0.005 0.000 1.038 5 S CB 0.380 63.578 63.200 -0.005 0.000 1.507 5 S HN 0.099 8.405 8.310 -0.007 0.000 0.422 6 S N 2.604 118.300 115.700 -0.006 0.000 2.542 6 S HA 0.461 4.926 4.470 -0.007 0.000 0.276 6 S C -1.026 173.570 174.600 -0.006 0.000 1.148 6 S CA -0.234 57.961 58.200 -0.008 0.000 0.886 6 S CB 1.059 64.253 63.200 -0.011 0.000 1.109 6 S HN 0.400 8.707 8.310 -0.005 0.000 0.458 7 G N 2.541 111.338 108.800 -0.006 0.000 2.535 7 G HA2 0.672 4.630 3.960 -0.003 0.000 0.303 7 G HA3 0.672 4.630 3.960 -0.003 0.000 0.303 7 G C -2.000 172.898 174.900 -0.004 0.000 1.237 7 G CA -0.468 44.630 45.100 -0.004 0.000 0.986 7 G HN 0.404 8.690 8.290 -0.006 0.000 0.494 8 M N 0.597 120.196 119.600 -0.001 0.000 2.387 8 M HA 0.039 4.519 4.480 -0.000 0.000 0.215 8 M C -2.265 174.037 176.300 0.004 0.000 0.973 8 M CA 0.408 55.708 55.300 0.001 0.000 0.924 8 M CB 1.225 33.825 32.600 0.001 0.000 2.471 8 M HN -0.087 8.202 8.290 -0.000 0.000 0.445 9 D N 5.767 126.170 120.400 0.005 0.000 2.478 9 D HA 0.353 4.997 4.640 0.007 0.000 0.240 9 D C -1.662 174.643 176.300 0.009 0.000 1.364 9 D CA 0.739 54.743 54.000 0.006 0.000 0.987 9 D CB 0.892 41.695 40.800 0.004 0.000 1.328 9 D HN 0.209 8.582 8.370 0.005 0.000 0.584 10 M N 1.848 121.454 119.600 0.011 0.000 2.635 10 M HA 0.033 4.520 4.480 0.012 0.000 0.283 10 M C -0.958 175.351 176.300 0.015 0.000 1.014 10 M CA 0.659 55.968 55.300 0.014 0.000 0.850 10 M CB 2.445 35.056 32.600 0.020 0.000 1.798 10 M HN 0.075 8.371 8.290 0.011 0.000 0.552 11 G N 3.384 112.191 108.800 0.013 0.000 2.915 11 G HA2 0.067 4.034 3.960 0.011 0.000 0.298 11 G HA3 0.067 4.032 3.960 0.008 0.000 0.298 11 G C -1.210 173.698 174.900 0.013 0.000 0.837 11 G CA 0.137 45.244 45.100 0.011 0.000 1.752 11 G HN 0.404 8.702 8.290 0.012 0.000 0.526 12 N N 0.335 119.046 118.700 0.018 0.000 5.094 12 N HA -0.110 4.635 4.740 0.010 0.000 0.159 12 N C -1.864 173.666 175.510 0.035 0.000 1.016 12 N CA 0.515 53.576 53.050 0.019 0.000 1.158 12 N CB 2.630 41.129 38.487 0.020 0.000 1.540 12 N HN -0.251 8.141 8.380 0.020 0.000 0.969 13 Q N 3.655 123.472 119.800 0.027 0.000 2.406 13 Q HA 0.089 4.465 4.340 0.060 0.000 0.242 13 Q C -0.715 175.319 176.000 0.058 0.000 1.036 13 Q CA -0.891 54.939 55.803 0.045 0.000 0.904 13 Q CB 0.429 29.184 28.738 0.028 0.000 1.244 13 Q HN 0.197 8.474 8.270 0.013 0.000 0.478 14 H N 7.900 126.971 119.070 0.001 0.000 3.134 14 H HA -0.134 4.423 4.556 0.001 0.000 0.326 14 H C -0.054 175.275 175.328 0.002 0.000 1.017 14 H CA 0.108 56.157 56.048 0.001 0.000 1.359 14 H CB 1.278 31.041 29.762 0.001 0.000 1.300 14 H HN 0.321 8.721 8.280 0.200 0.000 0.596 15 P HA 0.018 4.419 4.420 -0.030 0.000 0.241 15 P C -0.098 177.236 177.300 0.056 0.000 1.191 15 P CA 1.371 64.427 63.100 -0.073 0.000 0.771 15 P CB 0.409 32.023 31.700 -0.144 0.000 0.929 16 S N -0.852 115.012 115.700 0.273 0.000 2.475 16 S HA 0.063 4.618 4.470 0.142 0.000 0.224 16 S C 1.331 176.022 174.600 0.151 0.000 1.042 16 S CA 2.744 61.096 58.200 0.254 0.000 0.935 16 S CB 0.321 63.727 63.200 0.343 0.000 0.801 16 S HN -0.295 8.300 8.310 0.583 0.065 0.509 17 I N 3.113 123.784 120.570 0.169 0.000 2.133 17 I HA -0.402 3.792 4.170 0.040 0.000 0.238 17 I C 1.444 177.595 176.117 0.057 0.000 1.074 17 I CA 2.315 63.660 61.300 0.076 0.000 1.342 17 I CB -1.058 36.983 38.000 0.068 0.000 1.053 17 I HN -0.530 7.765 8.210 0.292 0.090 0.404 18 S N -0.537 115.200 115.700 0.062 0.000 2.374 18 S HA -0.358 4.130 4.470 0.030 0.000 0.227 18 S C 2.115 176.733 174.600 0.030 0.000 1.037 18 S CA 3.778 62.000 58.200 0.037 0.000 1.024 18 S CB -0.281 62.936 63.200 0.029 0.000 0.861 18 S HN -0.304 8.055 8.310 0.081 0.000 0.456 19 R N 0.653 121.176 120.500 0.038 0.000 2.088 19 R HA -0.303 4.051 4.340 0.023 0.000 0.232 19 R C 2.530 178.846 176.300 0.027 0.000 1.136 19 R CA 2.777 58.896 56.100 0.032 0.000 0.926 19 R CB -0.603 29.721 30.300 0.040 0.000 0.837 19 R HN -0.599 7.704 8.270 0.052 -0.002 0.429 20 L N -1.047 120.194 121.223 0.031 0.000 2.081 20 L HA -0.510 3.842 4.340 0.020 0.000 0.212 20 L C 2.184 179.063 176.870 0.015 0.000 1.080 20 L CA 3.426 58.279 54.840 0.021 0.000 0.754 20 L CB -0.573 41.497 42.059 0.017 0.000 0.893 20 L HN -0.076 8.178 8.230 0.040 0.000 0.433 21 Q N -2.616 117.194 119.800 0.017 0.000 2.297 21 Q HA -0.279 4.066 4.340 0.009 0.000 0.204 21 Q C 2.796 178.802 176.000 0.010 0.000 0.962 21 Q CA 3.252 59.062 55.803 0.012 0.000 0.879 21 Q CB -0.155 28.591 28.738 0.014 0.000 0.947 21 Q HN 0.319 8.504 8.270 0.022 0.098 0.462 22 E N -1.280 118.928 120.200 0.012 0.000 2.400 22 E HA -0.091 4.263 4.350 0.006 0.000 0.195 22 E C 1.903 178.508 176.600 0.008 0.000 1.012 22 E CA 1.572 57.977 56.400 0.009 0.000 0.875 22 E CB 0.538 30.244 29.700 0.009 0.000 0.859 22 E HN 0.160 8.342 8.360 0.016 0.187 0.498 23 I N -0.284 120.292 120.570 0.010 0.000 3.339 23 I HA -0.191 3.984 4.170 0.008 0.000 0.285 23 I C 1.374 177.494 176.117 0.005 0.000 1.201 23 I CA 2.484 63.790 61.300 0.010 0.000 1.434 23 I CB 0.787 38.797 38.000 0.017 0.000 1.152 23 I HN 0.170 8.219 8.210 0.013 0.168 0.443 24 Q N 0.684 120.486 119.800 0.005 0.000 2.016 24 Q HA -0.355 3.985 4.340 -0.000 0.000 0.200 24 Q C 2.122 178.122 176.000 -0.001 0.000 0.978 24 Q CA 4.049 59.853 55.803 0.001 0.000 0.833 24 Q CB 0.050 28.789 28.738 0.002 0.000 0.895 24 Q HN 0.669 8.821 8.270 0.007 0.122 0.427 25 R N -1.853 118.648 120.500 0.000 0.000 2.211 25 R HA -0.315 4.025 4.340 -0.001 0.000 0.240 25 R C 2.355 178.654 176.300 -0.003 0.000 1.144 25 R CA 2.959 59.059 56.100 -0.001 0.000 0.992 25 R CB -0.863 29.438 30.300 0.001 0.000 0.869 25 R HN -0.730 7.542 8.270 0.002 0.000 0.462 26 E N -0.223 119.975 120.200 -0.004 0.000 2.021 26 E HA -0.214 4.132 4.350 -0.007 0.000 0.189 26 E C 2.196 178.788 176.600 -0.012 0.000 0.980 26 E CA 3.084 59.480 56.400 -0.007 0.000 0.803 26 E CB -0.193 29.503 29.700 -0.006 0.000 0.766 26 E HN -0.419 7.777 8.360 -0.002 0.163 0.449 27 V N -4.722 115.185 119.914 -0.012 0.000 2.490 27 V HA -0.505 3.599 4.120 -0.027 0.000 0.250 27 V C 0.988 177.071 176.094 -0.017 0.000 1.061 27 V CA 3.441 65.730 62.300 -0.019 0.000 1.064 27 V CB -0.159 31.655 31.823 -0.016 0.000 0.670 27 V HN -0.477 7.708 8.190 -0.008 0.000 0.461 28 K N -1.375 119.018 120.400 -0.011 0.000 2.076 28 K HA -0.175 4.140 4.320 -0.008 0.000 0.204 28 K C 2.321 178.917 176.600 -0.006 0.000 1.051 28 K CA 2.328 58.610 56.287 -0.008 0.000 0.949 28 K CB 0.054 32.552 32.500 -0.004 0.000 0.726 28 K HN 0.142 8.270 8.250 -0.008 0.117 0.443 29 A N -2.400 120.416 122.820 -0.006 0.000 2.168 29 A HA -0.121 4.198 4.320 -0.002 0.000 0.215 29 A C 1.075 178.655 177.584 -0.007 0.000 1.152 29 A CA 2.027 54.062 52.037 -0.005 0.000 0.716 29 A CB 0.245 19.242 19.000 -0.004 0.000 0.794 29 A HN -0.051 7.887 8.150 -0.007 0.208 0.465 30 I N -10.211 110.350 120.570 -0.014 0.000 4.227 30 I HA 0.296 4.457 4.170 -0.015 0.000 0.334 30 I C 0.203 176.305 176.117 -0.025 0.000 1.341 30 I CA -0.211 61.075 61.300 -0.022 0.000 1.123 30 I CB 0.676 38.655 38.000 -0.036 0.000 1.097 30 I HN -0.414 7.683 8.210 -0.016 0.103 0.399 31 E N 2.903 123.092 120.200 -0.017 0.000 2.070 31 E HA -0.281 4.046 4.350 -0.025 0.008 0.197 31 E C -0.555 176.043 176.600 -0.004 0.000 1.004 31 E CA 5.279 61.670 56.400 -0.015 0.000 0.805 31 E CB -1.753 27.941 29.700 -0.009 0.000 0.744 31 E HN -0.629 7.561 8.360 -0.014 0.162 0.451 32 P HA -0.038 4.394 4.420 0.021 0.000 0.220 32 P C 1.667 178.987 177.300 0.032 0.000 1.152 32 P CA 2.245 65.356 63.100 0.018 0.000 0.812 32 P CB -0.644 31.065 31.700 0.016 0.000 0.792 33 Q N -2.965 116.848 119.800 0.021 0.000 2.297 33 Q HA -0.324 4.051 4.340 0.060 0.000 0.208 33 Q C 1.401 177.434 176.000 0.055 0.000 0.981 33 Q CA 3.307 59.132 55.803 0.037 0.000 0.876 33 Q CB -0.641 28.101 28.738 0.007 0.000 0.921 33 Q HN 0.221 8.396 8.270 0.007 0.100 0.446 34 V N -1.626 118.294 119.914 0.011 0.000 2.492 34 V HA -0.223 3.865 4.120 -0.054 0.000 0.241 34 V C 2.194 178.347 176.094 0.098 0.000 1.041 34 V CA 3.310 65.605 62.300 -0.008 0.000 1.057 34 V CB 0.097 31.863 31.823 -0.094 0.000 0.711 34 V HN -0.591 7.453 8.190 -0.003 0.144 0.468 35 V N -0.062 119.889 119.914 0.061 0.000 2.469 35 V HA -0.395 3.889 4.120 0.070 -0.122 0.251 35 V C 1.115 177.261 176.094 0.088 0.000 1.064 35 V CA 3.310 65.650 62.300 0.066 0.000 1.066 35 V CB -0.136 31.710 31.823 0.037 0.000 0.667 35 V HN -0.258 7.951 8.190 0.032 0.000 0.461 36 G N -3.969 104.888 108.800 0.095 0.000 3.371 36 G HA2 0.001 3.997 3.960 0.061 0.000 0.248 36 G HA3 0.001 4.013 3.960 0.065 -0.013 0.248 36 G C -0.496 174.482 174.900 0.130 0.000 1.161 36 G CA -1.130 44.021 45.100 0.085 0.000 0.796 36 G HN -0.124 8.083 8.290 0.087 0.136 0.539 37 F N 1.652 121.605 119.950 0.006 0.000 2.435 37 F HA -0.047 4.486 4.527 0.011 0.000 0.316 37 F C -1.618 174.197 175.800 0.025 0.000 1.220 37 F CA 0.841 58.849 58.000 0.013 0.000 1.241 37 F CB 1.688 40.693 39.000 0.009 0.000 1.234 37 F HN -0.346 7.919 8.300 0.288 0.209 0.569 38 S N 2.129 117.138 115.700 -1.152 0.000 2.612 38 S HA 0.133 4.251 4.470 -0.586 0.000 0.167 38 S C -1.592 172.398 174.600 -1.018 0.000 0.961 38 S CA 0.139 57.851 58.200 -0.813 0.000 1.085 38 S CB 0.608 63.604 63.200 -0.340 0.000 1.477 38 S HN 0.047 7.106 8.310 -2.085 0.000 0.413 39 G N 1.863 109.969 108.800 -1.157 0.000 2.733 39 G HA2 0.049 3.856 3.960 -0.255 0.000 0.297 39 G HA3 0.049 3.924 3.960 -0.315 -0.104 0.297 39 G C -2.741 172.180 174.900 0.035 0.000 1.452 39 G CA 0.412 45.253 45.100 -0.433 0.000 0.940 39 G HN -0.386 7.250 8.290 -1.089 0.000 0.547 40 L N -0.467 120.779 121.223 0.039 0.000 2.483 40 L HA -0.071 4.296 4.340 0.044 0.000 0.277 40 L C 0.336 177.216 176.870 0.018 0.000 1.248 40 L CA 0.468 55.331 54.840 0.038 0.000 0.825 40 L CB 0.811 42.862 42.059 -0.013 0.000 1.096 40 L HN 0.152 8.379 8.230 -0.004 0.000 0.512 41 S N -0.779 114.856 115.700 -0.109 0.000 2.560 41 S HA -0.229 3.847 4.470 -0.657 0.000 0.323 41 S C -0.671 173.533 174.600 -0.659 0.000 1.191 41 S CA 1.548 59.475 58.200 -0.455 0.000 1.231 41 S CB -0.653 62.402 63.200 -0.241 0.000 1.224 41 S HN 0.196 8.473 8.310 -0.056 0.000 0.545 42 D N 4.973 124.701 120.400 -1.120 0.000 3.667 42 D HA -0.191 4.195 4.640 -0.423 0.000 0.252 42 D C -1.185 175.034 176.300 -0.135 0.000 1.035 42 D CA 1.122 54.809 54.000 -0.520 0.000 1.062 42 D CB -1.442 39.148 40.800 -0.350 0.000 0.948 42 D HN -0.137 7.128 8.370 -1.843 0.000 0.418 43 D N -0.618 119.802 120.400 0.033 0.000 2.840 43 D HA -0.118 4.531 4.640 0.014 0.000 0.277 43 D C 0.121 176.474 176.300 0.088 0.000 1.066 43 D CA 0.195 54.235 54.000 0.066 0.000 0.979 43 D CB 0.999 41.865 40.800 0.110 0.000 1.157 43 D HN 0.276 8.749 8.370 0.172 0.000 0.466 44 K N -2.086 118.404 120.400 0.151 0.000 2.256 44 K HA 0.010 4.390 4.320 0.099 0.000 0.130 44 K C -0.316 176.375 176.600 0.151 0.000 2.157 44 K CA 1.023 57.383 56.287 0.121 0.000 1.240 44 K CB 1.372 33.922 32.500 0.083 0.000 2.378 44 K HN -0.286 8.105 8.250 0.235 0.000 0.491 45 N N -0.244 118.586 118.700 0.216 0.000 2.356 45 N HA 0.018 4.840 4.740 0.137 0.000 0.178 45 N C 0.572 176.206 175.510 0.208 0.000 1.075 45 N CA 1.081 54.261 53.050 0.215 0.000 0.889 45 N CB 0.948 39.598 38.487 0.273 0.000 0.999 45 N HN -0.177 8.682 8.380 0.256 -0.325 0.464 46 Y N 2.133 122.519 120.300 0.143 0.000 2.333 46 Y HA -0.311 3.963 4.550 -0.461 0.000 0.290 46 Y C 0.677 176.511 175.900 -0.110 0.000 1.144 46 Y CA 3.692 61.747 58.100 -0.074 0.000 1.228 46 Y CB -0.378 38.142 38.460 0.101 0.000 0.985 46 Y HN -0.718 7.958 8.280 0.473 -0.112 0.542 47 K N -2.268 118.257 120.400 0.208 0.000 1.985 47 K HA -0.359 4.064 4.320 0.172 0.000 0.210 47 K C 2.407 178.988 176.600 -0.031 0.000 1.047 47 K CA 3.101 59.457 56.287 0.115 0.000 0.932 47 K CB -1.075 31.500 32.500 0.124 0.000 0.716 47 K HN 0.238 8.621 8.250 0.252 0.018 0.439 48 R N -0.294 120.196 120.500 -0.018 0.000 2.143 48 R HA -0.359 3.966 4.340 -0.025 0.000 0.239 48 R C 2.434 178.668 176.300 -0.111 0.000 1.126 48 R CA 3.193 59.267 56.100 -0.043 0.000 0.927 48 R CB -0.421 29.870 30.300 -0.015 0.000 0.860 48 R HN -0.327 7.959 8.270 0.026 0.000 0.433 49 L N -2.504 118.604 121.223 -0.191 0.000 1.965 49 L HA -0.552 3.674 4.340 -0.190 0.000 0.226 49 L C 1.763 178.467 176.870 -0.277 0.000 1.083 49 L CA 3.165 57.838 54.840 -0.278 0.000 0.790 49 L CB -0.571 41.193 42.059 -0.493 0.000 0.898 49 L HN -0.558 7.560 8.230 -0.186 0.000 0.439 50 E N -1.570 118.395 120.200 -0.391 0.000 2.065 50 E HA -0.570 3.598 4.350 -0.303 0.000 0.201 50 E C 2.111 178.628 176.600 -0.137 0.000 1.016 50 E CA 3.448 59.669 56.400 -0.299 0.000 0.818 50 E CB -0.116 29.382 29.700 -0.338 0.000 0.749 50 E HN -0.350 7.675 8.360 -0.558 0.000 0.453 51 R N -1.229 119.214 120.500 -0.095 0.000 2.113 51 R HA -0.395 3.939 4.340 -0.011 0.000 0.244 51 R C 2.641 178.921 176.300 -0.034 0.000 1.142 51 R CA 3.598 59.675 56.100 -0.037 0.000 0.953 51 R CB -0.244 30.042 30.300 -0.024 0.000 0.860 51 R HN 0.536 8.615 8.270 -0.106 0.128 0.438 52 I N -0.557 119.979 120.570 -0.057 0.000 2.069 52 I HA -0.587 3.566 4.170 -0.029 0.000 0.237 52 I C 1.805 177.902 176.117 -0.033 0.000 1.053 52 I CA 4.771 66.044 61.300 -0.045 0.000 1.311 52 I CB -0.314 37.651 38.000 -0.059 0.000 1.030 52 I HN 0.418 8.404 8.210 -0.081 0.176 0.398 53 L N -1.507 119.681 121.223 -0.057 0.000 1.990 53 L HA -0.539 3.782 4.340 -0.032 0.000 0.213 53 L C 2.282 179.148 176.870 -0.008 0.000 1.072 53 L CA 3.937 58.751 54.840 -0.043 0.000 0.755 53 L CB -0.752 41.261 42.059 -0.075 0.000 0.889 53 L HN -0.436 7.739 8.230 -0.092 0.000 0.432 54 T N 0.741 115.292 114.554 -0.005 0.000 2.737 54 T HA -0.475 3.898 4.350 0.038 0.000 0.269 54 T C 2.058 176.831 174.700 0.122 0.000 1.040 54 T CA 5.274 67.403 62.100 0.049 0.000 1.142 54 T CB -0.134 68.762 68.868 0.046 0.000 0.861 54 T HN 0.646 8.746 8.240 -0.034 0.120 0.456 55 K N 1.073 121.518 120.400 0.076 0.000 2.007 55 K HA -0.290 4.098 4.320 0.113 0.000 0.206 55 K C 2.711 179.365 176.600 0.090 0.000 1.047 55 K CA 3.471 59.804 56.287 0.077 0.000 0.937 55 K CB -0.076 32.432 32.500 0.013 0.000 0.718 55 K HN 0.300 8.344 8.250 0.031 0.225 0.438 56 Q N -0.747 119.082 119.800 0.048 0.000 2.061 56 Q HA -0.361 4.002 4.340 0.037 0.000 0.204 56 Q C 2.409 178.446 176.000 0.061 0.000 0.984 56 Q CA 2.530 58.357 55.803 0.040 0.000 0.846 56 Q CB -0.313 28.432 28.738 0.012 0.000 0.902 56 Q HN 0.563 8.723 8.270 0.025 0.125 0.421 57 L N -0.249 121.008 121.223 0.057 0.000 1.970 57 L HA -0.318 4.034 4.340 0.019 0.000 0.212 57 L C 1.568 178.487 176.870 0.081 0.000 1.071 57 L CA 3.083 57.946 54.840 0.039 0.000 0.751 57 L CB -0.820 41.240 42.059 0.002 0.000 0.889 57 L HN 0.713 8.842 8.230 0.045 0.128 0.432 58 F N -2.231 117.712 119.950 -0.013 0.000 2.225 58 F HA -0.422 4.101 4.527 -0.007 0.000 0.302 58 F C 2.277 178.073 175.800 -0.006 0.000 1.068 58 F CA 3.319 61.314 58.000 -0.009 0.000 1.327 58 F CB -0.180 38.815 39.000 -0.009 0.000 1.043 58 F HN -0.257 8.193 8.300 0.249 0.000 0.506 59 E N -1.536 118.800 120.200 0.227 0.000 2.158 59 E HA -0.226 4.213 4.350 0.148 0.000 0.191 59 E C 2.345 179.000 176.600 0.091 0.000 0.982 59 E CA 2.360 58.840 56.400 0.132 0.000 0.823 59 E CB -0.177 29.568 29.700 0.074 0.000 0.766 59 E HN -0.436 7.873 8.360 0.185 0.162 0.468 60 I N -0.102 120.509 120.570 0.069 0.000 2.179 60 I HA -0.550 3.641 4.170 0.036 0.000 0.242 60 I C 2.151 178.288 176.117 0.033 0.000 1.088 60 I CA 4.145 65.467 61.300 0.038 0.000 1.357 60 I CB -0.338 37.673 38.000 0.017 0.000 1.051 60 I HN 0.298 8.418 8.210 0.073 0.134 0.409 61 D N -1.267 119.148 120.400 0.026 0.000 2.218 61 D HA -0.258 4.379 4.640 -0.004 0.000 0.204 61 D C 0.885 177.213 176.300 0.045 0.000 0.976 61 D CA 2.745 56.749 54.000 0.007 0.000 0.853 61 D CB -0.233 40.535 40.800 -0.053 0.000 0.939 61 D HN -0.395 7.989 8.370 0.023 0.000 0.481 62 S N -3.023 112.730 115.700 0.088 0.000 2.461 62 S HA -0.120 4.406 4.470 0.093 0.000 0.228 62 S C 0.184 174.822 174.600 0.063 0.000 1.005 62 S CA 1.370 59.626 58.200 0.093 0.000 0.942 62 S CB 0.697 63.968 63.200 0.117 0.000 0.776 62 S HN -0.699 7.524 8.310 0.109 0.153 0.514 63 V N 3.606 123.554 119.914 0.056 0.000 2.446 63 V HA -0.290 3.865 4.120 0.057 0.000 0.276 63 V C -0.627 175.498 176.094 0.052 0.000 1.030 63 V CA 1.108 63.441 62.300 0.054 0.000 1.033 63 V CB 0.092 31.945 31.823 0.049 0.000 0.993 63 V HN -0.684 7.378 8.190 0.055 0.161 0.477 64 D N 6.439 126.877 120.400 0.065 0.000 2.339 64 D HA 0.091 4.759 4.640 0.046 0.000 0.245 64 D C 0.338 176.685 176.300 0.079 0.000 1.115 64 D CA 0.150 54.189 54.000 0.065 0.000 0.917 64 D CB 1.603 42.444 40.800 0.069 0.000 1.192 64 D HN -0.027 8.385 8.370 0.069 0.000 0.428 65 T N -0.943 113.641 114.554 0.049 0.000 3.114 65 T HA -0.029 4.323 4.350 0.003 0.000 0.240 65 T C -0.011 174.704 174.700 0.025 0.000 0.983 65 T CA 0.197 62.309 62.100 0.019 0.000 1.151 65 T CB 1.514 70.380 68.868 -0.004 0.000 0.974 65 T HN -0.156 8.107 8.240 0.039 0.000 0.442 66 E N -1.047 119.173 120.200 0.032 0.000 3.181 66 E HA -0.258 4.111 4.350 0.031 0.000 0.293 66 E C -0.646 175.962 176.600 0.014 0.000 0.936 66 E CA 0.485 56.906 56.400 0.035 0.000 0.975 66 E CB -0.727 29.015 29.700 0.070 0.000 1.496 66 E HN 0.248 8.625 8.360 0.028 0.000 0.429 67 G N -2.105 106.695 108.800 -0.001 0.000 2.341 67 G HA2 -0.302 3.651 3.960 -0.011 0.000 0.278 67 G HA3 -0.302 3.656 3.960 -0.004 0.000 0.278 67 G C -1.345 173.540 174.900 -0.024 0.000 1.111 67 G CA 0.360 45.454 45.100 -0.010 0.000 0.982 67 G HN -0.519 7.739 8.290 -0.002 0.031 0.502 68 K N -0.577 119.796 120.400 -0.045 0.000 2.579 68 K HA 0.283 4.568 4.320 -0.057 0.000 0.225 68 K C 0.026 176.584 176.600 -0.070 0.000 0.992 68 K CA -1.486 54.756 56.287 -0.074 0.000 1.018 68 K CB 0.564 32.977 32.500 -0.145 0.000 1.249 68 K HN -0.340 7.883 8.250 -0.044 0.000 0.489 69 G N 4.767 113.538 108.800 -0.048 0.000 2.649 69 G HA2 -0.517 3.423 3.960 -0.033 0.000 0.220 69 G HA3 -0.517 3.423 3.960 -0.032 0.000 0.220 69 G C 0.451 175.322 174.900 -0.048 0.000 1.189 69 G CA 2.464 47.540 45.100 -0.040 0.000 0.777 69 G HN 0.687 8.954 8.290 -0.039 0.000 0.602 70 D N 1.421 121.787 120.400 -0.057 0.000 2.200 70 D HA -0.392 4.222 4.640 -0.043 0.000 0.192 70 D C 2.102 178.361 176.300 -0.069 0.000 1.008 70 D CA 2.997 56.962 54.000 -0.060 0.000 0.872 70 D CB -0.631 40.126 40.800 -0.072 0.000 0.923 70 D HN 0.205 8.542 8.370 -0.056 0.000 0.447 71 I N -0.031 120.480 120.570 -0.098 0.000 2.270 71 I HA -0.446 3.678 4.170 -0.076 0.000 0.239 71 I C 1.351 177.437 176.117 -0.053 0.000 1.080 71 I CA 3.351 64.595 61.300 -0.093 0.000 1.383 71 I CB 0.271 38.173 38.000 -0.163 0.000 1.097 71 I HN 0.054 8.083 8.210 -0.118 0.109 0.420 72 Q N -0.098 119.672 119.800 -0.050 0.000 2.118 72 Q HA -0.592 3.734 4.340 -0.024 0.000 0.211 72 Q C 2.583 178.568 176.000 -0.025 0.000 0.998 72 Q CA 4.221 60.006 55.803 -0.030 0.000 0.872 72 Q CB -0.222 28.499 28.738 -0.028 0.000 0.925 72 Q HN 0.548 8.652 8.270 -0.063 0.128 0.414 73 Q N -1.573 118.211 119.800 -0.027 0.000 1.975 73 Q HA -0.387 3.942 4.340 -0.018 0.000 0.205 73 Q C 2.110 178.099 176.000 -0.018 0.000 0.990 73 Q CA 3.268 59.059 55.803 -0.021 0.000 0.845 73 Q CB -0.411 28.314 28.738 -0.022 0.000 0.913 73 Q HN 0.743 8.864 8.270 -0.033 0.129 0.420 74 A N -0.512 122.296 122.820 -0.020 0.000 1.859 74 A HA -0.519 3.794 4.320 -0.012 0.000 0.218 74 A C 1.592 179.169 177.584 -0.011 0.000 1.209 74 A CA 3.210 55.238 52.037 -0.015 0.000 0.639 74 A CB -0.800 18.191 19.000 -0.016 0.000 0.835 74 A HN -0.675 7.459 8.150 -0.026 0.000 0.450 75 R N -1.467 119.027 120.500 -0.011 0.000 2.154 75 R HA -0.518 3.822 4.340 -0.000 0.000 0.236 75 R C 2.380 178.675 176.300 -0.008 0.000 1.121 75 R CA 3.625 59.721 56.100 -0.005 0.000 0.915 75 R CB -0.078 30.219 30.300 -0.004 0.000 0.856 75 R HN 0.241 8.400 8.270 -0.015 0.102 0.431 76 K N -2.324 118.070 120.400 -0.012 0.000 2.113 76 K HA -0.367 3.945 4.320 -0.014 0.000 0.208 76 K C 2.755 179.347 176.600 -0.012 0.000 1.047 76 K CA 3.031 59.310 56.287 -0.013 0.000 0.928 76 K CB -0.740 31.752 32.500 -0.014 0.000 0.716 76 K HN 0.160 8.402 8.250 -0.013 0.000 0.446 77 R N -2.124 118.369 120.500 -0.012 0.000 2.189 77 R HA -0.186 4.148 4.340 -0.011 0.000 0.223 77 R C 1.948 178.242 176.300 -0.009 0.000 1.092 77 R CA 2.940 59.034 56.100 -0.010 0.000 0.989 77 R CB 0.008 30.302 30.300 -0.010 0.000 0.876 77 R HN 0.635 8.674 8.270 -0.012 0.224 0.457 78 A N -1.408 121.407 122.820 -0.008 0.000 2.044 78 A HA 0.049 4.364 4.320 -0.007 0.000 0.213 78 A C 1.162 178.740 177.584 -0.009 0.000 1.169 78 A CA 1.919 53.952 52.037 -0.007 0.000 0.724 78 A CB -0.226 18.773 19.000 -0.002 0.000 0.840 78 A HN 0.390 8.270 8.150 -0.008 0.266 0.463 79 A N -0.870 121.943 122.820 -0.012 0.000 1.933 79 A HA -0.300 4.010 4.320 -0.018 0.000 0.218 79 A C 2.327 179.899 177.584 -0.020 0.000 1.175 79 A CA 3.115 55.142 52.037 -0.017 0.000 0.628 79 A CB -0.688 18.299 19.000 -0.020 0.000 0.814 79 A HN 0.696 8.628 8.150 -0.011 0.211 0.444 80 Q N -2.600 117.191 119.800 -0.017 0.000 2.163 80 Q HA -0.238 4.091 4.340 -0.018 0.000 0.198 80 Q C 2.546 178.537 176.000 -0.015 0.000 0.954 80 Q CA 2.740 58.534 55.803 -0.016 0.000 0.851 80 Q CB 0.138 28.868 28.738 -0.013 0.000 0.928 80 Q HN -0.297 7.958 8.270 -0.015 0.006 0.459 81 E N 0.818 121.010 120.200 -0.013 0.000 2.038 81 E HA -0.322 4.021 4.350 -0.012 0.000 0.195 81 E C 2.205 178.794 176.600 -0.017 0.000 1.000 81 E CA 3.292 59.684 56.400 -0.013 0.000 0.803 81 E CB -0.384 29.309 29.700 -0.011 0.000 0.750 81 E HN -0.566 7.723 8.360 -0.012 0.064 0.448 82 T N 1.795 116.338 114.554 -0.018 0.000 2.580 82 T HA -0.527 3.808 4.350 -0.024 0.000 0.265 82 T C 1.766 176.448 174.700 -0.029 0.000 1.063 82 T CA 5.336 67.423 62.100 -0.022 0.000 1.170 82 T CB -0.155 68.703 68.868 -0.017 0.000 0.863 82 T HN 0.143 8.265 8.240 -0.015 0.109 0.418 83 E N 0.268 120.452 120.200 -0.027 0.000 2.114 83 E HA -0.426 3.905 4.350 -0.033 0.000 0.199 83 E C 2.204 178.788 176.600 -0.026 0.000 1.008 83 E CA 3.227 59.610 56.400 -0.028 0.000 0.810 83 E CB -0.466 29.218 29.700 -0.026 0.000 0.739 83 E HN -0.784 7.561 8.360 -0.025 0.000 0.456 84 R N -0.440 120.048 120.500 -0.021 0.000 2.143 84 R HA -0.377 3.955 4.340 -0.013 0.000 0.239 84 R C 2.633 178.920 176.300 -0.022 0.000 1.126 84 R CA 3.318 59.408 56.100 -0.017 0.000 0.927 84 R CB -0.248 30.044 30.300 -0.013 0.000 0.860 84 R HN 0.096 8.177 8.270 -0.020 0.177 0.433 85 L N -1.401 119.804 121.223 -0.030 0.000 1.990 85 L HA -0.354 3.967 4.340 -0.031 0.000 0.213 85 L C 1.946 178.779 176.870 -0.062 0.000 1.072 85 L CA 3.195 58.010 54.840 -0.042 0.000 0.755 85 L CB -0.936 41.094 42.059 -0.049 0.000 0.889 85 L HN -0.488 7.725 8.230 -0.028 0.000 0.432 86 L N -1.353 119.829 121.223 -0.070 0.000 2.010 86 L HA -0.612 3.643 4.340 -0.141 0.000 0.219 86 L C 2.227 179.062 176.870 -0.060 0.000 1.077 86 L CA 3.515 58.302 54.840 -0.088 0.000 0.773 86 L CB -0.402 41.617 42.059 -0.066 0.000 0.892 86 L HN -0.094 8.101 8.230 -0.059 0.000 0.436 87 K N -2.571 117.812 120.400 -0.028 0.000 2.009 87 K HA -0.380 3.946 4.320 0.009 0.000 0.210 87 K C 2.950 179.555 176.600 0.008 0.000 1.049 87 K CA 2.735 59.021 56.287 -0.002 0.000 0.929 87 K CB -0.655 31.845 32.500 0.001 0.000 0.714 87 K HN 0.036 8.204 8.250 -0.027 0.066 0.440 88 E N -0.884 119.315 120.200 -0.001 0.000 2.048 88 E HA -0.389 3.978 4.350 0.029 0.000 0.202 88 E C 2.386 179.005 176.600 0.032 0.000 1.021 88 E CA 2.968 59.378 56.400 0.016 0.000 0.825 88 E CB -0.369 29.335 29.700 0.006 0.000 0.756 88 E HN -0.429 7.860 8.360 -0.012 0.064 0.454 89 L N 0.845 122.050 121.223 -0.030 0.000 1.997 89 L HA -0.454 3.860 4.340 -0.042 0.000 0.227 89 L C 1.703 178.641 176.870 0.113 0.000 1.087 89 L CA 3.614 58.408 54.840 -0.076 0.000 0.797 89 L CB -0.341 41.504 42.059 -0.356 0.000 0.902 89 L HN 0.302 8.488 8.230 -0.073 0.000 0.441 90 E N -3.233 117.043 120.200 0.126 0.000 2.164 90 E HA -0.552 4.029 4.350 0.385 0.000 0.206 90 E C 2.520 179.228 176.600 0.181 0.000 1.032 90 E CA 3.274 59.805 56.400 0.219 0.000 0.832 90 E CB -0.395 29.389 29.700 0.139 0.000 0.742 90 E HN -0.500 7.889 8.360 0.048 0.000 0.460 91 Q N -2.444 117.434 119.800 0.129 0.000 1.984 91 Q HA -0.137 4.480 4.340 0.097 -0.219 0.196 91 Q C 2.316 178.400 176.000 0.141 0.000 0.975 91 Q CA 2.338 58.206 55.803 0.108 0.000 0.827 91 Q CB 0.332 29.113 28.738 0.072 0.000 0.894 91 Q HN -0.137 8.078 8.270 0.100 0.116 0.438 92 N N -0.643 118.154 118.700 0.163 0.000 2.133 92 N HA -0.387 4.433 4.740 0.134 0.000 0.193 92 N C 1.932 177.610 175.510 0.280 0.000 1.012 92 N CA 3.069 56.244 53.050 0.208 0.000 0.871 92 N CB 0.068 38.715 38.487 0.267 0.000 1.011 92 N HN 0.210 8.547 8.380 0.135 0.124 0.435 93 A N -1.324 121.748 122.820 0.420 0.000 1.862 93 A HA -0.243 4.574 4.320 0.669 -0.095 0.217 93 A C 1.550 179.224 177.584 0.150 0.000 1.251 93 A CA 2.955 55.267 52.037 0.458 0.000 0.673 93 A CB -0.012 19.290 19.000 0.503 0.000 0.843 93 A HN 0.546 8.798 8.150 0.391 0.132 0.458 94 S N -5.190 110.582 115.700 0.119 0.000 1.962 94 S HA -0.075 4.416 4.470 0.036 0.000 0.193 94 S C -0.045 174.583 174.600 0.046 0.000 0.756 94 S CA -0.152 58.079 58.200 0.050 0.000 1.439 94 S CB 0.083 63.294 63.200 0.018 0.000 0.887 94 S HN -0.474 7.922 8.310 0.144 0.000 0.347 95 G N 3.589 112.422 108.800 0.055 0.000 2.507 95 G HA2 0.414 4.390 3.960 0.026 0.000 0.271 95 G HA3 0.414 4.394 3.960 0.033 0.000 0.271 95 G C -2.895 172.033 174.900 0.047 0.000 1.189 95 G CA -1.499 43.625 45.100 0.039 0.000 0.859 95 G HN 0.039 8.372 8.290 0.072 0.000 0.542 96 P HA 0.234 4.675 4.420 0.036 0.000 0.276 96 P C -0.306 177.016 177.300 0.036 0.000 1.244 96 P CA -1.369 61.750 63.100 0.033 0.000 0.801 96 P CB 1.658 33.371 31.700 0.022 0.000 1.006 97 S N -0.014 115.707 115.700 0.035 0.000 2.351 97 S HA -0.222 4.274 4.470 0.044 0.000 0.220 97 S C 0.365 174.980 174.600 0.027 0.000 1.035 97 S CA 2.666 60.887 58.200 0.034 0.000 1.031 97 S CB 0.119 63.336 63.200 0.028 0.000 0.928 97 S HN 0.179 8.508 8.310 0.032 0.000 0.433 98 S N -2.096 113.616 115.700 0.020 0.000 3.640 98 S HA 0.044 4.524 4.470 0.016 0.000 0.246 98 S C -0.325 174.282 174.600 0.012 0.000 1.133 98 S CA 0.201 58.411 58.200 0.015 0.000 0.882 98 S CB 2.595 65.803 63.200 0.013 0.000 1.015 98 S HN -0.385 7.937 8.310 0.019 0.000 0.469 99 G N 0.000 108.807 108.800 0.012 0.000 5.446 99 G HA2 0.000 nan 3.960 nan 0.000 0.244 99 G HA3 0.000 3.965 3.960 0.009 0.000 0.244 99 G CA 0.000 45.106 45.100 0.010 0.000 0.502 99 G HN 0.000 8.298 8.290 0.013 0.000 0.925