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 2dgq_1_A DATA FIRST_RESID 31 DATA SEQUENCE GSSGSSGVPM KDHDAIKLFV GQIPRGLDEQ DLKPLFEEFG RIYELTVLKD DATA SEQUENCE RLTGLHKGCA FLTYCARDSA LKAQSALHEQ KTLPGMNRPI QVKPAASEGR DATA SEQUENCE GESGPSSG 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 31 G HA2 0.000 nan 3.960 nan 0.000 0.244 31 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 31 G C 0.000 174.904 174.900 0.006 0.000 0.946 31 G CA 0.000 45.102 45.100 0.004 0.000 0.502 32 S N 1.702 117.407 115.700 0.007 0.000 2.600 32 S HA 0.226 4.702 4.470 0.010 0.000 0.300 32 S C -0.200 174.408 174.600 0.013 0.000 1.087 32 S CA -0.686 57.520 58.200 0.010 0.000 0.965 32 S CB 2.220 65.427 63.200 0.010 0.000 1.089 32 S HN -0.159 8.155 8.310 0.007 0.000 0.496 33 S N 0.812 116.522 115.700 0.016 0.000 3.559 33 S HA -0.258 4.226 4.470 0.022 0.000 0.369 33 S C 0.287 174.899 174.600 0.020 0.000 0.987 33 S CA 0.614 58.827 58.200 0.021 0.000 1.187 33 S CB -0.921 62.295 63.200 0.026 0.000 0.914 33 S HN 0.370 8.689 8.310 0.015 0.000 0.480 34 G N -1.213 107.596 108.800 0.016 0.000 2.680 34 G HA2 -0.221 3.747 3.960 0.015 0.000 0.222 34 G HA3 -0.221 3.747 3.960 0.013 0.000 0.222 34 G C -1.073 173.831 174.900 0.007 0.000 1.460 34 G CA -0.438 44.670 45.100 0.013 0.000 1.275 34 G HN -0.024 8.274 8.290 0.015 0.001 0.506 35 S N 0.094 115.796 115.700 0.003 0.000 3.682 35 S HA -0.360 4.107 4.470 -0.005 0.000 0.354 35 S C -0.120 174.480 174.600 -0.000 0.000 1.034 35 S CA 0.553 58.753 58.200 -0.001 0.000 1.084 35 S CB -0.417 62.783 63.200 0.001 0.000 0.903 35 S HN 0.339 8.650 8.310 0.001 0.000 0.470 36 S N 0.183 115.883 115.700 0.000 0.000 2.655 36 S HA 0.096 4.567 4.470 0.002 0.000 0.231 36 S C 0.894 175.494 174.600 -0.001 0.000 1.044 36 S CA 1.195 59.396 58.200 0.002 0.000 0.910 36 S CB 0.889 64.093 63.200 0.006 0.000 0.833 36 S HN 0.037 8.339 8.310 -0.000 0.008 0.581 37 G N 0.281 109.079 108.800 -0.003 0.000 2.894 37 G HA2 0.133 4.089 3.960 -0.007 0.000 0.164 37 G HA3 0.133 4.093 3.960 -0.001 0.000 0.164 37 G C -2.079 172.811 174.900 -0.015 0.000 1.180 37 G CA 0.041 45.138 45.100 -0.006 0.000 0.997 37 G HN -0.635 7.653 8.290 -0.003 0.000 0.572 38 V N -0.603 119.304 119.914 -0.012 0.000 2.715 38 V HA 0.355 4.446 4.120 -0.048 0.000 0.299 38 V C -1.461 174.619 176.094 -0.023 0.000 1.054 38 V CA -2.661 59.624 62.300 -0.025 0.000 1.077 38 V CB -0.219 31.602 31.823 -0.004 0.000 0.972 38 V HN -0.217 7.971 8.190 -0.002 0.000 0.484 39 P HA 0.063 4.467 4.420 -0.027 0.000 0.272 39 P C -1.691 175.682 177.300 0.121 0.000 1.230 39 P CA -0.370 62.678 63.100 -0.086 0.000 0.788 39 P CB 0.865 32.323 31.700 -0.403 0.000 0.949 40 M N 1.136 120.891 119.600 0.259 0.000 2.321 40 M HA 0.232 4.917 4.480 0.341 0.000 0.315 40 M C -0.660 175.868 176.300 0.381 0.000 1.052 40 M CA -0.552 54.941 55.300 0.322 0.000 0.936 40 M CB 2.388 35.080 32.600 0.153 0.000 1.639 40 M HN 0.022 8.427 8.290 0.192 0.000 0.433 41 K N 1.132 121.614 120.400 0.137 0.000 2.354 41 K HA 0.167 4.539 4.320 -0.070 -0.094 0.238 41 K C -1.423 175.131 176.600 -0.076 0.000 1.068 41 K CA -1.633 54.527 56.287 -0.213 0.000 0.925 41 K CB 1.664 33.593 32.500 -0.950 0.000 1.286 41 K HN 0.050 8.377 8.250 0.128 0.000 0.500 42 D N -1.155 119.194 120.400 -0.085 0.000 2.225 42 D HA 0.018 4.706 4.640 0.079 0.000 0.249 42 D C 1.678 177.994 176.300 0.026 0.000 1.052 42 D CA -1.161 52.855 54.000 0.026 0.000 0.909 42 D CB 2.093 42.914 40.800 0.036 0.000 1.186 42 D HN -0.168 8.110 8.370 -0.153 0.000 0.431 43 H N 2.538 121.575 119.070 -0.055 0.000 2.421 43 H HA -0.110 4.412 4.556 -0.057 0.000 0.298 43 H C -0.423 174.873 175.328 -0.053 0.000 1.087 43 H CA 2.357 58.375 56.048 -0.050 0.000 1.330 43 H CB -0.105 29.638 29.762 -0.033 0.000 1.388 43 H HN 0.400 8.936 8.280 0.427 0.000 0.526 44 D N 0.556 120.538 120.400 -0.697 0.000 2.643 44 D HA 0.244 4.616 4.640 -0.445 0.000 0.244 44 D C -1.690 174.459 176.300 -0.252 0.000 1.257 44 D CA -0.611 53.054 54.000 -0.558 0.000 0.831 44 D CB -0.188 40.188 40.800 -0.707 0.000 1.043 44 D HN -0.460 7.877 8.370 -0.460 -0.243 0.488 45 A N -0.338 122.374 122.820 -0.179 0.000 2.407 45 A HA 0.146 4.413 4.320 -0.088 0.000 0.257 45 A C -0.583 176.938 177.584 -0.105 0.000 1.131 45 A CA 0.847 52.811 52.037 -0.122 0.000 0.803 45 A CB 0.761 19.670 19.000 -0.152 0.000 1.083 45 A HN -0.596 7.280 8.150 -0.181 0.166 0.512 46 I N -1.869 118.663 120.570 -0.062 0.000 2.607 46 I HA 0.150 4.283 4.170 -0.062 0.000 0.290 46 I C -1.730 174.378 176.117 -0.015 0.000 1.129 46 I CA -0.671 60.604 61.300 -0.042 0.000 1.042 46 I CB 3.029 41.013 38.000 -0.026 0.000 1.242 46 I HN 0.283 8.470 8.210 -0.038 0.000 0.421 47 K N 7.686 128.071 120.400 -0.024 0.000 2.250 47 K HA 0.188 4.505 4.320 -0.006 0.000 0.280 47 K C -1.285 175.362 176.600 0.078 0.000 1.098 47 K CA -0.538 55.749 56.287 -0.001 0.000 0.916 47 K CB 0.154 32.620 32.500 -0.057 0.000 1.209 47 K HN 0.320 8.545 8.250 -0.042 0.000 0.461 48 L N 5.645 126.916 121.223 0.079 0.000 2.417 48 L HA 0.143 4.736 4.340 0.141 -0.169 0.268 48 L C -1.128 175.888 176.870 0.243 0.000 1.158 48 L CA -0.246 54.665 54.840 0.118 0.000 0.819 48 L CB 1.305 43.384 42.059 0.032 0.000 1.112 48 L HN 0.327 8.574 8.230 0.028 0.000 0.458 49 F N 3.301 123.319 119.950 0.113 0.000 2.529 49 F HA 0.632 5.319 4.527 0.061 -0.124 0.320 49 F C -2.322 173.483 175.800 0.008 0.000 1.118 49 F CA -2.041 56.005 58.000 0.078 0.000 0.915 49 F CB 3.813 42.904 39.000 0.152 0.000 1.161 49 F HN 0.862 9.249 8.300 0.324 0.108 0.445 50 V N 6.471 125.831 119.914 -0.923 0.000 2.435 50 V HA 0.792 4.909 4.120 -0.421 -0.250 0.290 50 V C -0.858 174.574 176.094 -1.103 0.000 1.030 50 V CA -1.765 60.114 62.300 -0.702 0.000 0.881 50 V CB 2.056 33.755 31.823 -0.206 0.000 0.983 50 V HN 0.779 8.475 8.190 -0.824 0.000 0.445 51 G N 4.653 113.082 108.800 -0.618 0.000 4.144 51 G HA2 0.184 3.907 3.960 -0.396 0.000 0.297 51 G HA3 0.184 4.073 3.960 -0.119 0.000 0.297 51 G C -1.326 173.507 174.900 -0.112 0.000 1.090 51 G CA 0.053 44.957 45.100 -0.327 0.000 0.870 51 G HN 0.071 8.150 8.290 -0.353 0.000 0.532 52 Q N -0.370 119.363 119.800 -0.111 0.000 2.215 52 Q HA 0.127 4.445 4.340 -0.036 0.000 0.337 52 Q C -1.204 174.768 176.000 -0.046 0.000 0.887 52 Q CA -1.049 54.721 55.803 -0.054 0.000 1.134 52 Q CB 0.219 28.929 28.738 -0.046 0.000 1.303 52 Q HN 0.022 8.136 8.270 -0.158 0.062 0.421 53 I N 2.302 122.852 120.570 -0.033 0.000 2.307 53 I HA 0.381 4.518 4.170 -0.055 0.000 0.289 53 I C -2.220 173.853 176.117 -0.073 0.000 1.021 53 I CA -2.846 58.437 61.300 -0.029 0.000 1.224 53 I CB 0.661 38.699 38.000 0.063 0.000 1.376 53 I HN -0.794 7.397 8.210 -0.032 0.000 0.470 54 P HA 0.004 4.371 4.420 -0.089 0.000 0.296 54 P C -1.225 175.909 177.300 -0.276 0.000 1.295 54 P CA -0.403 62.613 63.100 -0.140 0.000 0.754 54 P CB 0.558 32.195 31.700 -0.105 0.000 1.311 55 R N -1.614 118.768 120.500 -0.196 0.000 2.393 55 R HA 0.122 4.232 4.340 -0.383 0.000 0.310 55 R C 0.784 176.990 176.300 -0.156 0.000 0.968 55 R CA -1.016 54.955 56.100 -0.214 0.000 0.867 55 R CB 0.323 30.567 30.300 -0.095 0.000 1.124 55 R HN 0.000 8.196 8.270 -0.124 0.000 0.450 56 G N 3.938 112.642 108.800 -0.160 0.000 2.336 56 G HA2 -0.116 3.805 3.960 -0.065 0.000 0.194 56 G HA3 -0.116 3.795 3.960 -0.081 0.000 0.194 56 G C -0.886 173.959 174.900 -0.093 0.000 0.999 56 G CA -0.474 44.569 45.100 -0.095 0.000 0.669 56 G HN 0.441 8.603 8.290 -0.213 0.000 0.482 57 L N -0.133 121.007 121.223 -0.138 0.000 2.397 57 L HA 0.367 4.808 4.340 -0.067 -0.141 0.266 57 L C -1.025 175.807 176.870 -0.064 0.000 1.040 57 L CA -1.139 53.642 54.840 -0.098 0.000 0.800 57 L CB 2.208 44.202 42.059 -0.109 0.000 1.324 57 L HN -0.465 7.578 8.230 -0.213 0.060 0.469 58 D N -3.685 116.705 120.400 -0.017 0.000 2.759 58 D HA 0.229 4.917 4.640 0.080 0.000 0.321 58 D C 0.137 176.465 176.300 0.047 0.000 1.267 58 D CA -0.833 53.190 54.000 0.038 0.000 0.933 58 D CB 2.294 43.116 40.800 0.037 0.000 1.431 58 D HN -0.586 7.900 8.370 -0.027 -0.132 0.504 59 E N -0.339 119.905 120.200 0.072 0.000 2.267 59 E HA -0.369 4.052 4.350 0.118 0.000 0.197 59 E C 1.425 178.062 176.600 0.061 0.000 0.998 59 E CA 2.990 59.442 56.400 0.086 0.000 0.830 59 E CB -0.165 29.585 29.700 0.082 0.000 0.751 59 E HN 0.245 8.651 8.360 0.077 0.000 0.491 60 Q N -3.055 116.766 119.800 0.034 0.000 2.311 60 Q HA -0.154 4.202 4.340 0.025 0.000 0.203 60 Q C 0.650 176.648 176.000 -0.003 0.000 0.954 60 Q CA 2.148 57.962 55.803 0.018 0.000 0.885 60 Q CB -0.708 28.036 28.738 0.011 0.000 0.963 60 Q HN 0.261 8.500 8.270 0.033 0.050 0.471 61 D N -1.714 118.676 120.400 -0.017 0.000 2.367 61 D HA 0.108 4.718 4.640 -0.049 0.000 0.207 61 D C 1.141 177.382 176.300 -0.098 0.000 1.034 61 D CA 1.451 55.420 54.000 -0.051 0.000 0.861 61 D CB 0.889 41.657 40.800 -0.054 0.000 0.943 61 D HN 0.068 8.256 8.370 -0.004 0.180 0.515 62 L N -1.210 119.962 121.223 -0.086 0.000 2.408 62 L HA 0.051 4.160 4.340 -0.386 0.000 0.215 62 L C 1.172 177.900 176.870 -0.236 0.000 1.081 62 L CA 1.343 56.040 54.840 -0.240 0.000 0.840 62 L CB 0.309 42.343 42.059 -0.040 0.000 1.002 62 L HN -0.592 7.466 8.230 -0.018 0.162 0.468 63 K N 0.180 120.596 120.400 0.027 0.000 2.032 63 K HA -0.243 4.251 4.320 0.290 0.000 0.209 63 K C -1.251 175.378 176.600 0.049 0.000 1.048 63 K CA 5.807 62.168 56.287 0.122 0.000 0.927 63 K CB -2.301 30.255 32.500 0.093 0.000 0.712 63 K HN -0.316 7.956 8.250 0.036 0.000 0.441 64 P HA -0.245 4.169 4.420 -0.011 0.000 0.215 64 P C 0.648 177.910 177.300 -0.063 0.000 1.163 64 P CA 2.523 65.600 63.100 -0.040 0.000 0.894 64 P CB -0.485 31.177 31.700 -0.064 0.000 0.791 65 L N -5.229 115.899 121.223 -0.160 0.000 2.005 65 L HA -0.230 4.032 4.340 -0.129 0.000 0.207 65 L C 2.707 179.585 176.870 0.013 0.000 1.072 65 L CA 2.661 57.398 54.840 -0.171 0.000 0.744 65 L CB 0.117 41.983 42.059 -0.322 0.000 0.895 65 L HN -0.792 7.301 8.230 -0.229 0.000 0.433 66 F N -1.289 118.768 119.950 0.178 0.000 2.333 66 F HA -0.212 4.629 4.527 0.523 0.000 0.300 66 F C 3.038 179.035 175.800 0.329 0.000 1.083 66 F CA 1.188 59.375 58.000 0.311 0.000 1.395 66 F CB -1.129 37.948 39.000 0.128 0.000 1.056 66 F HN 0.026 8.092 8.300 -0.390 0.000 0.529 67 E N -2.150 118.236 120.200 0.310 0.000 2.502 67 E HA -0.032 4.735 4.350 0.286 -0.246 0.194 67 E C 0.338 177.004 176.600 0.109 0.000 1.062 67 E CA 0.798 57.326 56.400 0.214 0.000 0.867 67 E CB -0.521 29.252 29.700 0.122 0.000 0.888 67 E HN 0.267 8.519 8.360 0.205 0.230 0.510 68 E N -2.027 118.178 120.200 0.009 0.000 2.435 68 E HA -0.166 4.096 4.350 -0.147 0.000 0.195 68 E C 0.606 176.992 176.600 -0.356 0.000 1.029 68 E CA 1.582 57.840 56.400 -0.237 0.000 0.865 68 E CB 0.178 29.618 29.700 -0.434 0.000 0.833 68 E HN -0.221 7.972 8.360 0.074 0.212 0.510 69 F N -3.339 116.690 119.950 0.131 0.000 2.602 69 F HA 0.174 4.719 4.527 0.030 0.000 0.284 69 F C 0.166 175.980 175.800 0.023 0.000 1.111 69 F CA 0.355 58.389 58.000 0.056 0.000 1.405 69 F CB 2.173 41.189 39.000 0.025 0.000 1.121 69 F HN -0.788 7.622 8.300 0.267 0.050 0.603 70 G N -3.019 105.957 108.800 0.293 0.000 2.321 70 G HA2 0.036 4.089 3.960 0.154 0.000 0.296 70 G HA3 0.036 4.088 3.960 0.153 0.000 0.296 70 G C -2.827 172.269 174.900 0.326 0.000 1.287 70 G CA 0.100 45.335 45.100 0.225 0.000 0.846 70 G HN -0.924 7.604 8.290 0.397 0.000 0.508 71 R N -0.065 120.595 120.500 0.267 0.000 2.340 71 R HA 0.300 4.765 4.340 0.208 0.000 0.300 71 R C -0.114 176.371 176.300 0.309 0.000 1.069 71 R CA -0.921 55.324 56.100 0.241 0.000 0.984 71 R CB 0.805 31.204 30.300 0.164 0.000 1.003 71 R HN 0.284 8.680 8.270 0.210 0.000 0.459 72 I N 4.692 125.381 120.570 0.198 0.000 2.662 72 I HA -0.152 3.998 4.170 -0.034 0.000 0.291 72 I C -0.147 176.032 176.117 0.103 0.000 1.046 72 I CA 0.927 62.262 61.300 0.059 0.000 1.361 72 I CB 0.789 38.771 38.000 -0.029 0.000 1.429 72 I HN 0.294 8.606 8.210 0.169 0.000 0.558 73 Y N 6.099 126.372 120.300 -0.045 0.000 2.559 73 Y HA 0.013 4.573 4.550 0.017 0.000 0.279 73 Y C -0.762 175.122 175.900 -0.027 0.000 1.117 73 Y CA 0.245 58.340 58.100 -0.010 0.000 1.263 73 Y CB 2.716 41.180 38.460 0.007 0.000 1.230 73 Y HN 0.642 8.967 8.280 0.074 0.000 0.528 74 E N -2.642 117.612 120.200 0.090 0.000 2.381 74 E HA 0.168 4.487 4.350 -0.050 0.000 0.286 74 E C -2.958 173.647 176.600 0.008 0.000 0.960 74 E CA -0.113 56.304 56.400 0.029 0.000 0.793 74 E CB 3.421 33.204 29.700 0.138 0.000 1.225 74 E HN -0.731 7.682 8.360 0.089 0.000 0.420 75 L N 6.316 127.546 121.223 0.013 0.000 2.446 75 L HA 0.828 5.368 4.340 0.012 -0.193 0.268 75 L C -1.596 175.313 176.870 0.064 0.000 0.975 75 L CA -0.385 54.472 54.840 0.029 0.000 0.848 75 L CB 2.444 44.530 42.059 0.045 0.000 1.225 75 L HN 0.406 8.641 8.230 0.009 0.000 0.410 76 T N 8.308 122.921 114.554 0.098 0.000 2.841 76 T HA 0.302 4.867 4.350 0.077 -0.168 0.283 76 T C -1.882 172.875 174.700 0.095 0.000 1.000 76 T CA -0.825 61.338 62.100 0.105 0.000 0.977 76 T CB 3.082 72.031 68.868 0.135 0.000 0.979 76 T HN 0.497 8.810 8.240 0.122 0.000 0.446 77 V N 6.014 125.960 119.914 0.054 0.000 2.439 77 V HA 0.092 4.199 4.120 -0.021 0.000 0.282 77 V C -0.678 175.371 176.094 -0.075 0.000 1.039 77 V CA -1.358 60.935 62.300 -0.011 0.000 0.913 77 V CB 0.431 32.267 31.823 0.022 0.000 0.983 77 V HN -0.022 8.352 8.190 0.055 -0.152 0.460 78 L N 8.376 129.505 121.223 -0.158 0.000 2.281 78 L HA 0.148 4.465 4.340 -0.039 0.000 0.285 78 L C -1.189 175.533 176.870 -0.246 0.000 1.074 78 L CA -0.261 54.500 54.840 -0.132 0.000 0.817 78 L CB 0.102 42.103 42.059 -0.098 0.000 1.168 78 L HN 0.663 8.669 8.230 -0.195 0.107 0.434 79 K N 2.474 122.790 120.400 -0.141 0.000 2.422 79 K HA 0.171 4.457 4.320 -0.194 -0.083 0.251 79 K C -1.251 175.320 176.600 -0.049 0.000 0.933 79 K CA -1.468 54.741 56.287 -0.129 0.000 0.798 79 K CB 3.295 35.740 32.500 -0.091 0.000 1.238 79 K HN 0.094 8.302 8.250 -0.071 0.000 0.428 80 D N 2.405 122.787 120.400 -0.030 0.000 2.300 80 D HA -0.118 4.519 4.640 -0.004 0.000 0.235 80 D C 0.726 177.026 176.300 0.000 0.000 1.338 80 D CA 1.315 55.311 54.000 -0.006 0.000 0.903 80 D CB 0.816 41.619 40.800 0.005 0.000 1.180 80 D HN -0.131 8.218 8.370 -0.034 0.000 0.485 81 R N -0.451 120.052 120.500 0.006 0.000 2.196 81 R HA 0.019 4.363 4.340 0.007 0.000 0.186 81 R C 1.397 177.702 176.300 0.008 0.000 1.163 81 R CA 1.305 57.410 56.100 0.007 0.000 1.146 81 R CB -0.041 30.264 30.300 0.009 0.000 1.113 81 R HN 0.162 8.436 8.270 0.007 0.000 0.513 82 L N -0.979 120.249 121.223 0.008 0.000 2.043 82 L HA -0.290 4.055 4.340 0.008 0.000 0.212 82 L C 1.294 178.170 176.870 0.009 0.000 1.075 82 L CA 2.497 57.342 54.840 0.009 0.000 0.752 82 L CB -0.270 41.794 42.059 0.008 0.000 0.891 82 L HN 0.056 8.291 8.230 0.008 0.000 0.432 83 T N -7.669 106.892 114.554 0.011 0.000 3.056 83 T HA -0.023 4.334 4.350 0.012 0.000 0.241 83 T C 0.963 175.672 174.700 0.014 0.000 1.006 83 T CA -0.187 61.921 62.100 0.013 0.000 1.115 83 T CB 1.193 70.070 68.868 0.015 0.000 0.939 83 T HN -0.747 7.491 8.240 0.011 0.008 0.462 84 G N 1.663 110.471 108.800 0.013 0.000 2.136 84 G HA2 -0.299 3.819 3.960 0.007 0.000 0.242 84 G HA3 -0.299 3.670 3.960 0.015 0.000 0.242 84 G C -1.230 173.683 174.900 0.022 0.000 0.989 84 G CA 0.049 45.157 45.100 0.013 0.000 0.682 84 G HN -0.215 8.082 8.290 0.011 0.000 0.522 85 L N 0.172 121.412 121.223 0.028 0.000 2.319 85 L HA -0.009 4.367 4.340 0.061 0.000 0.280 85 L C 0.495 177.408 176.870 0.071 0.000 1.099 85 L CA -0.720 54.151 54.840 0.052 0.000 0.828 85 L CB 0.566 42.652 42.059 0.045 0.000 1.150 85 L HN -0.948 7.252 8.230 0.023 0.043 0.442 86 H N 6.504 125.577 119.070 0.005 0.000 3.237 86 H HA -0.308 4.251 4.556 0.005 0.000 0.263 86 H C 0.040 175.369 175.328 0.002 0.000 0.854 86 H CA 1.416 57.465 56.048 0.003 0.000 1.416 86 H CB -0.447 29.313 29.762 -0.003 0.000 1.432 86 H HN 0.503 8.892 8.280 0.182 0.000 0.529 87 K N 6.306 126.668 120.400 -0.064 0.000 2.057 87 K HA -0.219 4.125 4.320 0.040 0.000 0.207 87 K C -0.080 176.589 176.600 0.116 0.000 1.049 87 K CA 1.113 57.407 56.287 0.012 0.000 0.931 87 K CB 0.455 32.931 32.500 -0.041 0.000 0.714 87 K HN -0.258 7.851 8.250 -0.235 0.000 0.440 88 G N -3.178 105.741 108.800 0.199 0.000 2.247 88 G HA2 -0.122 4.304 3.960 0.473 0.000 0.111 88 G HA3 -0.122 3.935 3.960 0.161 0.000 0.111 88 G C -2.005 172.962 174.900 0.112 0.000 1.045 88 G CA -0.701 44.561 45.100 0.271 0.000 0.715 88 G HN -0.492 7.746 8.290 -0.087 0.000 0.485 89 C N -5.263 114.049 119.300 0.020 0.000 3.312 89 C HA 0.752 5.183 4.460 -0.211 -0.097 0.332 89 C C -2.599 172.259 174.990 -0.219 0.000 1.340 89 C CA -2.205 56.716 59.018 -0.161 0.000 1.265 89 C CB 3.243 30.910 27.740 -0.121 0.000 1.563 89 C HN -0.755 7.426 8.230 -0.082 0.000 0.471 90 A N -2.048 120.555 122.820 -0.362 0.000 2.612 90 A HA 0.417 4.650 4.320 -0.219 -0.044 0.293 90 A C -2.784 174.601 177.584 -0.332 0.000 1.075 90 A CA -0.349 51.538 52.037 -0.251 0.000 0.680 90 A CB 3.621 22.595 19.000 -0.043 0.000 1.279 90 A HN 0.582 8.381 8.150 -0.586 0.000 0.411 91 F N -0.667 119.310 119.950 0.045 0.000 2.404 91 F HA 0.501 5.186 4.527 0.088 -0.105 0.354 91 F C -1.481 174.280 175.800 -0.064 0.000 1.122 91 F CA -0.796 57.233 58.000 0.047 0.000 1.080 91 F CB 2.359 41.411 39.000 0.086 0.000 1.131 91 F HN 0.734 9.097 8.300 0.105 0.000 0.471 92 L N 6.130 127.368 121.223 0.024 0.000 2.322 92 L HA 0.811 5.165 4.340 -0.205 -0.137 0.281 92 L C -1.924 174.823 176.870 -0.205 0.000 1.014 92 L CA -1.412 53.276 54.840 -0.254 0.000 0.815 92 L CB 3.726 45.334 42.059 -0.752 0.000 1.247 92 L HN 0.988 9.163 8.230 0.079 0.102 0.421 93 T N 7.973 122.407 114.554 -0.200 0.000 2.863 93 T HA 0.409 4.711 4.350 -0.081 0.000 0.285 93 T C -1.546 173.054 174.700 -0.166 0.000 1.009 93 T CA -0.724 61.313 62.100 -0.105 0.000 0.989 93 T CB 2.373 71.266 68.868 0.042 0.000 1.004 93 T HN 0.751 8.875 8.240 -0.194 0.000 0.455 94 Y N 3.870 124.169 120.300 -0.002 0.000 2.409 94 Y HA 0.225 4.822 4.550 0.079 0.000 0.339 94 Y C 0.274 176.182 175.900 0.014 0.000 1.033 94 Y CA -0.030 58.088 58.100 0.029 0.000 1.094 94 Y CB 2.482 40.940 38.460 -0.004 0.000 1.210 94 Y HN -0.168 8.162 8.280 0.083 0.000 0.456 95 C N 3.276 122.755 119.300 0.298 0.000 2.432 95 C HA -0.273 4.232 4.460 0.076 0.000 0.280 95 C C -0.872 174.175 174.990 0.096 0.000 1.353 95 C CA 1.265 60.396 59.018 0.188 0.000 1.766 95 C CB 0.269 28.168 27.740 0.265 0.000 1.924 95 C HN -0.039 8.427 8.230 0.393 0.000 0.509 96 A N -1.830 121.059 122.820 0.115 0.000 2.354 96 A HA 0.258 4.602 4.320 0.039 0.000 0.321 96 A C -0.621 176.969 177.584 0.010 0.000 1.125 96 A CA -1.123 50.941 52.037 0.046 0.000 0.799 96 A CB 2.294 21.312 19.000 0.031 0.000 1.293 96 A HN -0.319 7.914 8.150 0.188 0.029 0.452 97 R N 0.361 120.853 120.500 -0.014 0.000 2.061 97 R HA -0.336 3.983 4.340 -0.036 0.000 0.230 97 R C 1.266 177.523 176.300 -0.072 0.000 1.140 97 R CA 2.940 59.016 56.100 -0.039 0.000 0.940 97 R CB -0.688 29.588 30.300 -0.039 0.000 0.839 97 R HN 0.487 8.756 8.270 -0.001 0.000 0.429 98 D N -1.147 119.210 120.400 -0.071 0.000 2.126 98 D HA -0.248 4.341 4.640 -0.086 0.000 0.190 98 D C 2.476 178.662 176.300 -0.189 0.000 1.001 98 D CA 3.855 57.797 54.000 -0.097 0.000 0.841 98 D CB -1.020 39.743 40.800 -0.063 0.000 0.949 98 D HN 0.304 8.648 8.370 -0.045 0.000 0.446 99 S N -0.543 115.005 115.700 -0.253 0.000 2.393 99 S HA -0.427 3.780 4.470 -0.438 0.000 0.234 99 S C 1.808 175.895 174.600 -0.856 0.000 1.064 99 S CA 3.594 61.445 58.200 -0.581 0.000 1.088 99 S CB -0.362 62.430 63.200 -0.679 0.000 0.939 99 S HN 0.138 8.350 8.310 -0.164 0.000 0.448 100 A N 0.629 123.166 122.820 -0.472 0.000 1.855 100 A HA -0.222 4.089 4.320 -0.015 0.000 0.215 100 A C 2.097 179.573 177.584 -0.179 0.000 1.191 100 A CA 2.795 54.739 52.037 -0.155 0.000 0.613 100 A CB -0.824 18.206 19.000 0.049 0.000 0.829 100 A HN -0.495 7.389 8.150 -0.283 0.096 0.442 101 L N -2.292 118.834 121.223 -0.162 0.000 1.990 101 L HA -0.598 3.678 4.340 -0.108 0.000 0.213 101 L C 2.343 179.103 176.870 -0.184 0.000 1.072 101 L CA 3.188 57.946 54.840 -0.136 0.000 0.755 101 L CB -0.686 41.312 42.059 -0.101 0.000 0.889 101 L HN -0.549 7.527 8.230 -0.149 0.065 0.432 102 K N -1.258 118.997 120.400 -0.241 0.000 1.965 102 K HA -0.419 3.793 4.320 -0.179 0.000 0.214 102 K C 2.261 178.474 176.600 -0.645 0.000 1.046 102 K CA 3.209 59.318 56.287 -0.297 0.000 0.944 102 K CB -0.398 31.994 32.500 -0.180 0.000 0.726 102 K HN 0.080 8.190 8.250 -0.234 0.000 0.441 103 A N -1.929 120.276 122.820 -1.026 0.000 1.997 103 A HA -0.410 1.942 4.320 -3.280 0.000 0.221 103 A C 2.136 179.423 177.584 -0.495 0.000 1.172 103 A CA 3.157 54.373 52.037 -1.368 0.000 0.645 103 A CB -0.918 17.819 19.000 -0.439 0.000 0.813 103 A HN -0.272 7.405 8.150 -0.788 0.000 0.454 104 Q N -1.003 118.639 119.800 -0.263 0.000 1.969 104 Q HA -0.340 3.995 4.340 -0.009 0.000 0.198 104 Q C 1.958 177.927 176.000 -0.051 0.000 0.978 104 Q CA 3.190 58.939 55.803 -0.090 0.000 0.830 104 Q CB 0.157 28.846 28.738 -0.082 0.000 0.896 104 Q HN 0.413 8.293 8.270 -0.295 0.213 0.431 105 S N -2.112 113.534 115.700 -0.089 0.000 2.607 105 S HA -0.103 4.387 4.470 0.034 0.000 0.224 105 S C 1.161 175.760 174.600 -0.002 0.000 0.969 105 S CA 2.005 60.193 58.200 -0.022 0.000 0.927 105 S CB -0.258 62.921 63.200 -0.035 0.000 0.772 105 S HN -0.003 8.226 8.310 -0.134 0.000 0.533 106 A N -0.823 121.947 122.820 -0.084 0.000 2.115 106 A HA 0.091 4.568 4.320 0.093 -0.100 0.211 106 A C -0.287 177.382 177.584 0.142 0.000 1.169 106 A CA 1.549 53.599 52.037 0.020 0.000 0.787 106 A CB 0.710 19.669 19.000 -0.068 0.000 0.858 106 A HN 0.343 8.254 8.150 -0.208 0.114 0.474 107 L N -5.150 116.124 121.223 0.086 0.000 2.547 107 L HA 0.180 4.637 4.340 0.196 0.000 0.218 107 L C 0.072 177.023 176.870 0.134 0.000 1.048 107 L CA 0.142 55.082 54.840 0.166 0.000 0.859 107 L CB 1.267 43.462 42.059 0.225 0.000 1.128 107 L HN -0.717 7.400 8.230 -0.011 0.107 0.483 108 H N 2.022 121.116 119.070 0.040 0.000 3.257 108 H HA -0.376 4.352 4.556 0.043 -0.147 0.256 108 H C 0.367 175.715 175.328 0.035 0.000 0.885 108 H CA 2.724 58.793 56.048 0.036 0.000 1.406 108 H CB -0.692 29.084 29.762 0.023 0.000 1.506 108 H HN -0.070 8.223 8.280 0.201 0.108 0.527 109 E N 1.692 121.745 120.200 -0.244 0.000 2.389 109 E HA -0.392 3.865 4.350 -0.156 0.000 0.243 109 E C -1.442 175.137 176.600 -0.036 0.000 1.154 109 E CA 1.921 58.222 56.400 -0.164 0.000 0.723 109 E CB -2.219 27.364 29.700 -0.196 0.000 1.261 109 E HN 0.443 8.641 8.360 -0.269 0.000 0.390 110 Q N -2.777 117.025 119.800 0.004 0.000 2.577 110 Q HA 0.051 4.409 4.340 0.029 0.000 0.242 110 Q C -0.568 175.453 176.000 0.035 0.000 0.818 110 Q CA 0.611 56.438 55.803 0.039 0.000 0.962 110 Q CB 1.902 30.690 28.738 0.084 0.000 1.272 110 Q HN 0.136 8.398 8.270 0.001 0.009 0.593 111 K N 0.339 120.762 120.400 0.039 0.000 2.123 111 K HA 0.172 4.505 4.320 0.022 0.000 0.248 111 K C -1.673 174.925 176.600 -0.002 0.000 0.969 111 K CA -1.750 54.552 56.287 0.025 0.000 0.882 111 K CB 2.109 34.634 32.500 0.040 0.000 1.080 111 K HN -0.650 7.629 8.250 0.048 0.000 0.441 112 T N 3.670 118.217 114.554 -0.012 0.000 3.068 112 T HA 0.171 4.506 4.350 -0.025 0.000 0.364 112 T C -1.125 173.557 174.700 -0.031 0.000 1.161 112 T CA -0.595 61.492 62.100 -0.022 0.000 1.155 112 T CB 0.446 69.302 68.868 -0.020 0.000 1.060 112 T HN 0.081 8.315 8.240 -0.011 0.000 0.513 113 L N 5.003 126.203 121.223 -0.039 0.000 2.503 113 L HA -0.024 4.283 4.340 -0.056 0.000 0.287 113 L C -0.851 175.992 176.870 -0.045 0.000 1.252 113 L CA -1.171 53.639 54.840 -0.050 0.000 0.835 113 L CB -0.489 41.534 42.059 -0.060 0.000 1.099 113 L HN 0.215 8.423 8.230 -0.037 0.000 0.516 114 P HA -0.112 4.286 4.420 -0.036 0.000 0.270 114 P C 0.168 177.442 177.300 -0.043 0.000 1.242 114 P CA 0.502 63.576 63.100 -0.042 0.000 0.768 114 P CB -0.575 31.098 31.700 -0.044 0.000 0.820 115 G N 3.919 112.698 108.800 -0.036 0.000 2.179 115 G HA2 -0.291 3.652 3.960 -0.029 0.000 0.220 115 G HA3 -0.291 3.646 3.960 -0.039 0.000 0.220 115 G C -0.979 173.902 174.900 -0.032 0.000 0.990 115 G CA -0.336 44.744 45.100 -0.034 0.000 0.646 115 G HN 0.350 8.620 8.290 -0.032 0.000 0.517 116 M N 0.946 120.526 119.600 -0.032 0.000 2.043 116 M HA 0.226 4.691 4.480 -0.026 0.000 0.322 116 M C -1.078 175.207 176.300 -0.024 0.000 0.962 116 M CA -2.015 53.268 55.300 -0.029 0.000 0.927 116 M CB -1.028 31.551 32.600 -0.034 0.000 1.466 116 M HN -0.632 7.585 8.290 -0.034 0.053 0.412 117 N N 3.659 122.347 118.700 -0.020 0.000 2.137 117 N HA -0.285 4.445 4.740 -0.017 0.000 0.190 117 N C 0.129 175.628 175.510 -0.018 0.000 1.017 117 N CA 2.320 55.360 53.050 -0.017 0.000 0.859 117 N CB 0.355 38.834 38.487 -0.013 0.000 1.002 117 N HN 0.409 8.778 8.380 -0.018 0.000 0.428 118 R N -2.061 118.427 120.500 -0.020 0.000 2.674 118 R HA 0.351 4.677 4.340 -0.023 0.000 0.266 118 R C -2.204 174.077 176.300 -0.031 0.000 1.016 118 R CA -2.811 53.274 56.100 -0.025 0.000 1.062 118 R CB 0.172 30.458 30.300 -0.024 0.000 1.142 118 R HN -0.233 8.006 8.270 -0.020 0.019 0.517 119 P HA 0.062 4.579 4.420 -0.033 -0.117 0.275 119 P C -1.236 176.032 177.300 -0.053 0.000 1.270 119 P CA -0.786 62.287 63.100 -0.045 0.000 0.791 119 P CB 1.121 32.788 31.700 -0.056 0.000 1.089 120 I N -0.546 119.998 120.570 -0.043 0.000 2.395 120 I HA 0.127 4.275 4.170 -0.037 0.000 0.289 120 I C -1.711 174.373 176.117 -0.055 0.000 1.023 120 I CA -0.844 60.437 61.300 -0.032 0.000 1.350 120 I CB 1.628 39.632 38.000 0.008 0.000 1.409 120 I HN 0.091 8.283 8.210 -0.031 0.000 0.507 121 Q N 8.099 127.872 119.800 -0.045 0.000 2.314 121 Q HA 0.152 4.384 4.340 -0.180 0.000 0.259 121 Q C -1.652 174.433 176.000 0.141 0.000 0.951 121 Q CA -0.385 55.411 55.803 -0.012 0.000 0.909 121 Q CB 1.321 30.067 28.738 0.013 0.000 1.236 121 Q HN 0.491 8.736 8.270 -0.041 0.000 0.444 122 V N 4.883 125.034 119.914 0.395 0.000 2.525 122 V HA 0.710 5.152 4.120 0.135 -0.241 0.299 122 V C -1.061 175.160 176.094 0.211 0.000 1.034 122 V CA -2.480 59.971 62.300 0.253 0.000 0.863 122 V CB 1.491 33.426 31.823 0.186 0.000 0.999 122 V HN 0.035 8.689 8.190 0.774 0.000 0.423 123 K N 5.422 125.928 120.400 0.176 0.000 2.443 123 K HA 0.595 4.875 4.320 -0.068 0.000 0.251 123 K C -2.655 174.012 176.600 0.113 0.000 0.972 123 K CA -4.005 52.326 56.287 0.074 0.000 0.833 123 K CB 1.248 33.807 32.500 0.100 0.000 1.317 123 K HN 0.403 8.803 8.250 0.251 0.000 0.441 124 P HA 0.010 4.464 4.420 0.056 0.000 0.259 124 P C -1.221 176.114 177.300 0.058 0.000 1.635 124 P CA -0.433 62.693 63.100 0.042 0.000 1.199 124 P CB -1.356 30.339 31.700 -0.008 0.000 1.850 125 A N 3.910 126.808 122.820 0.130 0.000 2.544 125 A HA -0.319 4.050 4.320 0.082 0.000 0.286 125 A C -1.403 176.183 177.584 0.003 0.000 1.274 125 A CA 0.937 53.039 52.037 0.108 0.000 0.943 125 A CB -0.971 18.183 19.000 0.257 0.000 1.032 125 A HN -0.093 8.155 8.150 0.197 0.020 0.560 126 A N 3.000 125.809 122.820 -0.018 0.000 2.583 126 A HA 0.069 4.353 4.320 -0.060 0.000 0.292 126 A C -1.761 175.799 177.584 -0.039 0.000 1.045 126 A CA -0.335 51.676 52.037 -0.043 0.000 0.672 126 A CB 1.730 20.703 19.000 -0.045 0.000 1.283 126 A HN -0.514 7.630 8.150 -0.009 0.000 0.419 127 S N -0.775 114.898 115.700 -0.044 0.000 3.348 127 S HA -0.310 4.137 4.470 -0.039 0.000 0.366 127 S C 0.228 174.808 174.600 -0.033 0.000 0.953 127 S CA 1.011 59.188 58.200 -0.038 0.000 1.255 127 S CB -0.023 63.156 63.200 -0.035 0.000 0.906 127 S HN 0.269 8.549 8.310 -0.051 0.000 0.495 128 E N -0.947 119.230 120.200 -0.038 0.000 2.077 128 E HA -0.194 4.137 4.350 -0.030 0.000 0.193 128 E C 1.787 178.370 176.600 -0.029 0.000 0.989 128 E CA 1.718 58.097 56.400 -0.035 0.000 0.800 128 E CB 0.200 29.871 29.700 -0.049 0.000 0.746 128 E HN 0.052 8.385 8.360 -0.044 0.000 0.452 129 G N -0.472 108.311 108.800 -0.030 0.000 2.681 129 G HA2 -0.265 3.682 3.960 -0.023 0.000 0.220 129 G HA3 -0.265 3.681 3.960 -0.024 0.000 0.220 129 G C 0.266 175.154 174.900 -0.019 0.000 1.210 129 G CA 1.017 46.103 45.100 -0.024 0.000 0.783 129 G HN -0.129 8.141 8.290 -0.034 0.000 0.609 130 R N 2.123 122.611 120.500 -0.020 0.000 2.310 130 R HA 0.092 4.424 4.340 -0.014 0.000 0.324 130 R C -1.127 175.162 176.300 -0.017 0.000 0.955 130 R CA -0.429 55.662 56.100 -0.017 0.000 0.830 130 R CB 0.889 31.180 30.300 -0.016 0.000 1.154 130 R HN -0.311 7.945 8.270 -0.023 0.000 0.458 131 G N 3.023 111.815 108.800 -0.014 0.000 2.730 131 G HA2 0.239 4.189 3.960 -0.017 0.000 0.291 131 G HA3 0.239 4.192 3.960 -0.013 0.000 0.291 131 G C -1.098 173.796 174.900 -0.011 0.000 1.456 131 G CA -0.089 45.003 45.100 -0.014 0.000 0.996 131 G HN 0.234 8.517 8.290 -0.012 0.000 0.528 132 E N 2.062 122.255 120.200 -0.012 0.000 2.197 132 E HA 0.277 4.623 4.350 -0.007 0.000 0.281 132 E C -0.646 175.948 176.600 -0.010 0.000 0.995 132 E CA -0.084 56.310 56.400 -0.009 0.000 0.808 132 E CB 0.890 30.584 29.700 -0.010 0.000 1.093 132 E HN 0.241 8.592 8.360 -0.015 0.000 0.394 133 S N 1.197 116.894 115.700 -0.006 0.000 2.552 133 S HA 0.299 4.764 4.470 -0.008 0.000 0.272 133 S C -1.213 173.387 174.600 -0.000 0.000 1.150 133 S CA 0.097 58.294 58.200 -0.005 0.000 0.849 133 S CB 1.082 64.279 63.200 -0.005 0.000 1.113 133 S HN 0.153 8.461 8.310 -0.004 0.000 0.458 134 G N 3.008 111.809 108.800 0.001 0.000 2.742 134 G HA2 0.569 4.533 3.960 0.006 0.000 0.296 134 G HA3 0.569 4.531 3.960 0.002 0.000 0.296 134 G C -2.847 172.056 174.900 0.006 0.000 1.436 134 G CA -0.714 44.389 45.100 0.004 0.000 0.928 134 G HN 0.341 8.630 8.290 -0.001 0.000 0.520 135 P HA 0.244 4.671 4.420 0.013 0.000 0.273 135 P C -1.510 175.795 177.300 0.008 0.000 1.250 135 P CA -0.562 62.544 63.100 0.011 0.000 0.793 135 P CB 1.109 32.816 31.700 0.012 0.000 1.011 136 S N -1.164 114.542 115.700 0.009 0.000 2.543 136 S HA 0.263 4.737 4.470 0.006 0.000 0.273 136 S C -0.972 173.633 174.600 0.008 0.000 1.152 136 S CA -0.590 57.615 58.200 0.007 0.000 0.910 136 S CB 0.872 64.075 63.200 0.006 0.000 1.105 136 S HN 0.283 8.599 8.310 0.011 0.000 0.465 137 S N 2.692 118.396 115.700 0.007 0.000 2.617 137 S HA 0.567 5.042 4.470 0.008 0.000 0.255 137 S C 0.110 174.715 174.600 0.008 0.000 1.318 137 S CA 1.152 59.356 58.200 0.007 0.000 0.978 137 S CB 0.217 63.421 63.200 0.006 0.000 0.961 137 S HN 0.700 9.014 8.310 0.006 0.000 0.582 138 G N 0.000 108.805 108.800 0.008 0.000 5.446 138 G HA2 0.000 nan 3.960 nan 0.000 0.244 138 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 138 G CA 0.000 45.105 45.100 0.008 0.000 0.502 138 G HN 0.000 8.295 8.290 0.008 0.000 0.925