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 2djs_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGPST VPIMHQVSAT MRSITLSWPQ PEQPNGIILD YEIRYYEKEH DATA SEQUENCE NEFNSSMARS QTNTARIDGL RPGMVYVVQV RARTVAGYGK FSGKMCFQTL DATA SEQUENCE TDSGPSSG 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 3.969 3.960 0.015 0.000 0.244 1 G C 0.000 174.906 174.900 0.010 0.000 0.946 1 G CA 0.000 45.108 45.100 0.014 0.000 0.502 2 S N 2.954 118.657 115.700 0.005 0.000 2.537 2 S HA 0.075 4.548 4.470 0.006 0.000 0.271 2 S C -0.703 173.898 174.600 0.002 0.000 1.148 2 S CA -0.595 57.608 58.200 0.004 0.000 0.868 2 S CB 1.982 65.185 63.200 0.005 0.000 1.115 2 S HN -0.282 8.029 8.310 0.002 0.000 0.461 3 S N 0.954 116.655 115.700 0.002 0.000 3.486 3 S HA -0.114 4.357 4.470 0.002 0.000 0.371 3 S C -0.405 174.195 174.600 0.000 0.000 1.001 3 S CA 0.296 58.497 58.200 0.001 0.000 1.164 3 S CB -0.125 63.076 63.200 0.001 0.000 0.911 3 S HN 0.117 8.429 8.310 0.003 0.000 0.472 4 G N -0.358 108.442 108.800 0.001 0.000 2.537 4 G HA2 0.071 4.031 3.960 -0.001 0.000 0.323 4 G HA3 0.071 4.031 3.960 -0.001 0.000 0.323 4 G C -1.226 173.675 174.900 0.001 0.000 1.207 4 G CA -0.761 44.339 45.100 -0.000 0.000 0.976 4 G HN -0.301 7.979 8.290 0.002 0.011 0.487 5 S N -0.671 115.030 115.700 0.002 0.000 2.562 5 S HA -0.094 4.377 4.470 0.002 0.000 0.281 5 S C 0.325 174.926 174.600 0.002 0.000 1.333 5 S CA -0.301 57.900 58.200 0.003 0.000 1.052 5 S CB 0.706 63.909 63.200 0.005 0.000 0.884 5 S HN -0.229 8.082 8.310 0.002 0.000 0.506 6 S N 2.185 117.885 115.700 -0.000 0.000 2.670 6 S HA -0.119 4.351 4.470 -0.001 0.000 0.308 6 S C 0.417 175.014 174.600 -0.005 0.000 1.232 6 S CA 0.795 58.994 58.200 -0.002 0.000 1.126 6 S CB 0.114 63.313 63.200 -0.002 0.000 0.897 6 S HN 0.178 8.488 8.310 0.000 0.000 0.508 7 G N 5.459 114.255 108.800 -0.007 0.000 2.705 7 G HA2 0.419 4.369 3.960 -0.018 0.000 0.299 7 G HA3 0.419 4.371 3.960 -0.013 0.000 0.299 7 G C -2.752 172.136 174.900 -0.020 0.000 1.315 7 G CA -1.798 43.293 45.100 -0.015 0.000 1.045 7 G HN -0.057 8.231 8.290 -0.004 0.000 0.517 8 P HA -0.043 4.364 4.420 -0.022 0.000 0.272 8 P C -0.937 176.356 177.300 -0.012 0.000 1.240 8 P CA -0.630 62.452 63.100 -0.030 0.000 0.791 8 P CB 1.435 33.099 31.700 -0.060 0.000 0.978 9 S N -1.414 114.290 115.700 0.007 0.000 2.680 9 S HA -0.255 4.227 4.470 0.020 0.000 0.249 9 S C -0.630 173.991 174.600 0.034 0.000 1.358 9 S CA 1.750 59.965 58.200 0.026 0.000 0.963 9 S CB 0.661 63.887 63.200 0.042 0.000 0.984 9 S HN 0.072 8.293 8.310 0.007 0.093 0.584 10 T N -1.193 113.392 114.554 0.051 0.000 2.932 10 T HA 0.169 4.560 4.350 0.069 0.000 0.318 10 T C -0.939 173.810 174.700 0.082 0.000 1.265 10 T CA -0.572 61.564 62.100 0.060 0.000 1.036 10 T CB 1.733 70.622 68.868 0.035 0.000 1.209 10 T HN -0.287 7.984 8.240 0.052 0.000 0.484 11 V N 6.530 126.504 119.914 0.099 0.000 2.585 11 V HA 0.041 4.238 4.120 0.128 0.000 0.296 11 V C -0.021 176.116 176.094 0.071 0.000 1.035 11 V CA -1.088 61.278 62.300 0.110 0.000 1.084 11 V CB 0.181 32.086 31.823 0.138 0.000 0.953 11 V HN 0.437 8.683 8.190 0.093 0.000 0.483 12 P HA -0.138 4.307 4.420 0.042 0.000 0.216 12 P C -0.955 176.357 177.300 0.021 0.000 1.153 12 P CA 1.838 64.965 63.100 0.044 0.000 0.844 12 P CB 0.484 32.213 31.700 0.049 0.000 0.787 13 I N -5.161 115.408 120.570 -0.002 0.000 3.102 13 I HA 0.127 4.274 4.170 -0.037 0.000 0.310 13 I C -2.624 173.419 176.117 -0.123 0.000 1.246 13 I CA -1.721 59.535 61.300 -0.073 0.000 0.979 13 I CB 2.694 40.616 38.000 -0.129 0.000 1.267 13 I HN -0.715 7.506 8.210 0.019 0.000 0.451 14 M N 3.000 122.531 119.600 -0.114 0.000 2.364 14 M HA 0.222 4.729 4.480 0.046 0.000 0.334 14 M C -1.551 174.684 176.300 -0.109 0.000 1.107 14 M CA -0.787 54.510 55.300 -0.005 0.000 0.988 14 M CB 2.690 35.413 32.600 0.204 0.000 1.673 14 M HN 0.213 8.458 8.290 -0.075 0.000 0.441 15 H N 1.924 121.104 119.070 0.184 0.000 2.489 15 H HA 0.403 5.050 4.556 0.151 0.000 0.343 15 H C -1.836 173.511 175.328 0.032 0.000 1.086 15 H CA -1.440 54.677 56.048 0.115 0.000 1.198 15 H CB 2.504 32.305 29.762 0.065 0.000 1.490 15 H HN 0.824 9.196 8.280 0.153 0.000 0.504 16 Q N 3.854 123.736 119.800 0.138 0.000 2.222 16 Q HA 0.023 4.267 4.340 -0.160 0.000 0.252 16 Q C -1.363 174.634 176.000 -0.006 0.000 0.926 16 Q CA -0.571 55.205 55.803 -0.046 0.000 0.899 16 Q CB 1.049 29.742 28.738 -0.076 0.000 1.250 16 Q HN 0.457 8.870 8.270 0.239 0.000 0.441 17 V N 4.565 124.447 119.914 -0.055 0.000 3.151 17 V HA 0.159 4.264 4.120 -0.026 0.000 0.241 17 V C -0.169 175.900 176.094 -0.040 0.000 1.173 17 V CA 0.271 62.545 62.300 -0.043 0.000 1.154 17 V CB 1.235 33.022 31.823 -0.061 0.000 0.898 17 V HN 0.391 8.522 8.190 -0.099 0.000 0.473 18 S N -2.971 112.695 115.700 -0.057 0.000 2.703 18 S HA 0.155 4.610 4.470 -0.025 0.000 0.273 18 S C -2.392 172.175 174.600 -0.056 0.000 1.178 18 S CA -0.390 57.784 58.200 -0.043 0.000 0.838 18 S CB 2.105 65.281 63.200 -0.042 0.000 1.178 18 S HN -0.706 7.555 8.310 -0.083 0.000 0.494 19 A N -1.407 121.390 122.820 -0.038 0.000 2.590 19 A HA 0.206 4.557 4.320 -0.064 -0.069 0.296 19 A C -1.769 175.799 177.584 -0.027 0.000 1.050 19 A CA 0.369 52.382 52.037 -0.040 0.000 0.697 19 A CB 2.455 21.444 19.000 -0.018 0.000 1.277 19 A HN 0.213 8.347 8.150 -0.028 0.000 0.411 20 T N -0.119 114.413 114.554 -0.036 0.000 2.889 20 T HA 0.355 4.694 4.350 -0.018 0.000 0.278 20 T C 1.092 175.782 174.700 -0.017 0.000 0.995 20 T CA -2.574 59.510 62.100 -0.027 0.000 0.966 20 T CB 1.386 70.232 68.868 -0.037 0.000 1.237 20 T HN 0.191 8.279 8.240 -0.054 0.119 0.591 21 M N -1.666 117.928 119.600 -0.011 0.000 2.447 21 M HA -0.188 4.301 4.480 0.016 0.000 0.264 21 M C 0.620 176.916 176.300 -0.007 0.000 1.095 21 M CA 3.228 58.530 55.300 0.003 0.000 1.125 21 M CB 0.327 32.931 32.600 0.007 0.000 1.389 21 M HN 0.302 8.585 8.290 -0.013 0.000 0.459 22 R N -4.402 116.079 120.500 -0.032 0.000 2.508 22 R HA 0.222 4.742 4.340 -0.044 -0.207 0.300 22 R C -1.114 175.125 176.300 -0.102 0.000 0.970 22 R CA -0.449 55.620 56.100 -0.052 0.000 1.102 22 R CB 1.096 31.374 30.300 -0.036 0.000 1.246 22 R HN -0.014 8.203 8.270 -0.033 0.033 0.539 23 S N -3.290 112.345 115.700 -0.108 0.000 2.672 23 S HA 0.967 5.437 4.470 -0.220 -0.132 0.271 23 S C -1.720 172.797 174.600 -0.138 0.000 1.171 23 S CA -1.213 56.895 58.200 -0.153 0.000 0.817 23 S CB 3.847 66.975 63.200 -0.121 0.000 1.150 23 S HN -0.850 7.238 8.310 -0.076 0.176 0.478 24 I N -0.907 119.565 120.570 -0.163 0.000 2.722 24 I HA 0.198 4.309 4.170 -0.099 0.000 0.292 24 I C -2.372 173.653 176.117 -0.155 0.000 1.267 24 I CA -0.289 60.928 61.300 -0.138 0.000 1.036 24 I CB 4.323 42.245 38.000 -0.130 0.000 1.281 24 I HN 0.626 8.720 8.210 -0.194 0.000 0.423 25 T N 7.584 122.053 114.554 -0.141 0.000 2.824 25 T HA 0.340 4.619 4.350 -0.119 0.000 0.280 25 T C -0.798 173.784 174.700 -0.197 0.000 0.995 25 T CA -0.250 61.768 62.100 -0.136 0.000 1.009 25 T CB 0.940 69.749 68.868 -0.099 0.000 0.955 25 T HN 0.288 8.357 8.240 -0.121 0.099 0.452 26 L N 4.325 125.452 121.223 -0.160 0.000 2.322 26 L HA 0.352 4.537 4.340 -0.259 0.000 0.252 26 L C -1.880 174.980 176.870 -0.017 0.000 1.055 26 L CA -1.107 53.628 54.840 -0.175 0.000 0.849 26 L CB 3.672 45.562 42.059 -0.282 0.000 1.446 26 L HN -0.013 8.162 8.230 -0.091 0.000 0.416 27 S N -2.229 113.510 115.700 0.066 0.000 2.537 27 S HA 0.692 5.112 4.470 -0.327 -0.147 0.271 27 S C -2.208 172.513 174.600 0.200 0.000 1.148 27 S CA -0.430 57.745 58.200 -0.041 0.000 0.868 27 S CB 2.957 66.076 63.200 -0.135 0.000 1.115 27 S HN 0.551 8.901 8.310 0.066 0.000 0.461 28 W N -2.393 118.864 121.300 -0.072 0.000 3.127 28 W HA 0.669 5.327 4.660 -0.004 0.000 0.330 28 W C -2.747 173.734 176.519 -0.063 0.000 1.187 28 W CA -2.170 55.143 57.345 -0.053 0.000 1.198 28 W CB 1.151 30.566 29.460 -0.075 0.000 1.408 28 W HN 0.067 7.726 8.180 -0.869 0.000 0.529 29 P HA -0.072 4.332 4.420 -0.026 0.000 0.272 29 P C -2.072 175.281 177.300 0.089 0.000 1.223 29 P CA -0.395 62.741 63.100 0.061 0.000 0.784 29 P CB 0.832 32.606 31.700 0.123 0.000 0.923 30 Q N 1.082 120.903 119.800 0.035 0.000 2.286 30 Q HA 0.062 4.505 4.340 0.172 0.000 0.257 30 Q C -0.855 175.227 176.000 0.137 0.000 0.941 30 Q CA -1.667 54.200 55.803 0.107 0.000 0.912 30 Q CB 0.541 29.322 28.738 0.071 0.000 1.192 30 Q HN 0.151 8.418 8.270 -0.006 0.000 0.410 31 P HA 0.112 4.603 4.420 0.119 0.000 0.272 31 P C -1.306 176.052 177.300 0.096 0.000 1.240 31 P CA -0.032 63.150 63.100 0.137 0.000 0.791 31 P CB 1.032 32.823 31.700 0.151 0.000 0.978 32 E N -1.286 118.956 120.200 0.070 0.000 2.447 32 E HA -0.053 4.327 4.350 0.050 0.000 0.204 32 E C -0.231 176.392 176.600 0.039 0.000 0.977 32 E CA 0.581 57.011 56.400 0.050 0.000 0.950 32 E CB 0.432 30.157 29.700 0.042 0.000 0.975 32 E HN 0.197 8.598 8.360 0.069 0.000 0.496 33 Q N 0.196 120.020 119.800 0.041 0.000 2.647 33 Q HA 0.368 4.721 4.340 0.021 0.000 0.400 33 Q C -1.867 174.146 176.000 0.022 0.000 0.959 33 Q CA -2.578 53.241 55.803 0.027 0.000 1.079 33 Q CB -0.106 28.646 28.738 0.024 0.000 1.351 33 Q HN 0.150 8.451 8.270 0.051 0.000 0.411 34 P HA -0.047 4.377 4.420 0.006 0.000 0.239 34 P C -1.085 176.205 177.300 -0.017 0.000 1.184 34 P CA 0.398 63.501 63.100 0.004 0.000 0.760 34 P CB -0.110 31.594 31.700 0.007 0.000 0.884 35 N N -4.263 114.432 118.700 -0.008 0.000 2.710 35 N HA -0.380 4.355 4.740 -0.008 0.000 0.249 35 N C -0.943 174.553 175.510 -0.024 0.000 1.059 35 N CA 0.790 53.831 53.050 -0.014 0.000 0.720 35 N CB -0.246 38.231 38.487 -0.017 0.000 0.983 35 N HN 0.352 8.628 8.380 0.001 0.105 0.544 36 G N -4.268 104.518 108.800 -0.023 0.000 2.247 36 G HA2 -0.196 3.751 3.960 -0.022 0.000 0.229 36 G HA3 -0.196 3.741 3.960 -0.038 0.000 0.229 36 G C -2.300 172.579 174.900 -0.034 0.000 1.345 36 G CA -0.513 44.570 45.100 -0.029 0.000 1.100 36 G HN -0.409 7.856 8.290 -0.015 0.016 0.473 37 I N 2.712 123.255 120.570 -0.046 0.000 2.321 37 I HA 0.121 4.270 4.170 -0.035 0.000 0.291 37 I C -0.757 175.308 176.117 -0.086 0.000 0.998 37 I CA -0.864 60.406 61.300 -0.050 0.000 1.227 37 I CB 1.193 39.168 38.000 -0.041 0.000 1.368 37 I HN 0.062 8.243 8.210 -0.049 0.000 0.466 38 I N 7.099 127.610 120.570 -0.099 0.000 2.471 38 I HA -0.199 3.984 4.170 -0.224 -0.147 0.294 38 I C 0.476 176.480 176.117 -0.189 0.000 1.123 38 I CA 0.570 61.753 61.300 -0.195 0.000 1.336 38 I CB -0.966 36.875 38.000 -0.264 0.000 1.430 38 I HN 0.394 8.567 8.210 -0.062 0.000 0.533 39 L N 6.977 128.084 121.223 -0.193 0.000 1.961 39 L HA -0.311 3.971 4.340 -0.097 0.000 0.210 39 L C 0.047 176.837 176.870 -0.133 0.000 1.072 39 L CA 2.594 57.349 54.840 -0.142 0.000 0.749 39 L CB 0.259 42.229 42.059 -0.148 0.000 0.889 39 L HN 0.157 8.259 8.230 -0.213 0.000 0.432 40 D N -8.337 111.947 120.400 -0.194 0.000 2.583 40 D HA 0.153 4.779 4.640 -0.024 0.000 0.248 40 D C -1.958 174.228 176.300 -0.190 0.000 1.209 40 D CA -1.239 52.700 54.000 -0.103 0.000 0.848 40 D CB 2.543 43.342 40.800 -0.003 0.000 1.431 40 D HN -0.845 7.372 8.370 -0.255 0.000 0.436 41 Y N -2.621 117.757 120.300 0.130 0.000 2.342 41 Y HA 0.320 5.044 4.550 0.095 -0.117 0.338 41 Y C -0.496 175.483 175.900 0.131 0.000 0.965 41 Y CA -0.564 57.639 58.100 0.171 0.000 1.159 41 Y CB 1.544 40.271 38.460 0.445 0.000 1.157 41 Y HN 0.062 8.554 8.280 0.355 0.000 0.486 42 E N 4.124 124.433 120.200 0.181 0.000 2.277 42 E HA 0.526 4.994 4.350 0.196 0.000 0.274 42 E C -1.546 175.171 176.600 0.194 0.000 1.022 42 E CA -1.209 55.301 56.400 0.182 0.000 0.853 42 E CB 2.561 32.373 29.700 0.186 0.000 1.086 42 E HN 0.023 8.444 8.360 0.103 0.000 0.397 43 I N 1.723 122.425 120.570 0.221 0.000 2.730 43 I HA 0.759 5.284 4.170 0.241 -0.210 0.298 43 I C -1.884 174.371 176.117 0.230 0.000 1.089 43 I CA -1.594 59.832 61.300 0.210 0.000 1.041 43 I CB 4.741 42.817 38.000 0.126 0.000 1.235 43 I HN 0.298 8.529 8.210 0.217 0.109 0.423 44 R N 4.648 125.219 120.500 0.119 0.000 2.502 44 R HA 0.778 5.295 4.340 -0.002 -0.179 0.300 44 R C -1.992 174.293 176.300 -0.025 0.000 0.984 44 R CA -1.687 54.404 56.100 -0.014 0.000 0.882 44 R CB 3.427 33.633 30.300 -0.157 0.000 1.180 44 R HN 0.419 8.716 8.270 0.046 0.000 0.444 45 Y N 3.407 123.681 120.300 -0.045 0.000 2.477 45 Y HA 1.020 5.694 4.550 -0.246 -0.272 0.347 45 Y C -2.389 173.537 175.900 0.043 0.000 0.981 45 Y CA -3.412 54.634 58.100 -0.089 0.000 1.033 45 Y CB 2.804 41.238 38.460 -0.043 0.000 1.245 45 Y HN 0.564 8.578 8.280 -0.443 0.000 0.455 46 Y N -2.374 118.035 120.300 0.181 0.000 2.624 46 Y HA 0.434 5.048 4.550 0.107 0.000 0.334 46 Y C -2.267 173.732 175.900 0.165 0.000 1.155 46 Y CA -2.341 55.833 58.100 0.122 0.000 1.046 46 Y CB 1.671 40.145 38.460 0.024 0.000 1.316 46 Y HN -0.307 7.788 8.280 -0.309 0.000 0.457 47 E N 0.856 121.262 120.200 0.344 0.000 2.417 47 E HA -0.179 4.065 4.350 -0.177 0.000 0.261 47 E C 1.018 177.766 176.600 0.246 0.000 1.000 47 E CA 0.672 57.117 56.400 0.075 0.000 0.919 47 E CB 0.053 29.654 29.700 -0.165 0.000 0.955 47 E HN 0.560 9.072 8.360 0.253 0.000 0.455 48 K N 6.653 127.086 120.400 0.054 0.000 2.189 48 K HA -0.445 4.006 4.320 0.218 0.000 0.207 48 K C 0.707 177.396 176.600 0.149 0.000 1.046 48 K CA 3.219 59.574 56.287 0.113 0.000 0.928 48 K CB 0.022 32.508 32.500 -0.023 0.000 0.720 48 K HN -0.150 8.006 8.250 -0.156 0.000 0.458 49 E N -4.184 116.095 120.200 0.132 0.000 2.122 49 E HA -0.084 4.313 4.350 0.077 0.000 0.190 49 E C 0.419 177.116 176.600 0.161 0.000 0.977 49 E CA 1.186 57.665 56.400 0.132 0.000 0.820 49 E CB 0.370 30.153 29.700 0.137 0.000 0.770 49 E HN 0.137 8.518 8.360 0.097 0.037 0.462 50 H N -0.504 118.589 119.070 0.037 0.000 2.581 50 H HA 0.004 4.548 4.556 -0.020 0.000 0.369 50 H C -1.132 174.094 175.328 -0.169 0.000 1.351 50 H CA 0.197 56.237 56.048 -0.013 0.000 1.434 50 H CB 1.162 30.951 29.762 0.045 0.000 1.558 50 H HN -0.125 8.291 8.280 0.416 0.114 0.608 51 N N -1.056 117.574 118.700 -0.118 0.000 2.592 51 N HA 0.076 4.497 4.740 -0.532 0.000 0.292 51 N C -0.243 174.993 175.510 -0.456 0.000 1.260 51 N CA -0.995 51.858 53.050 -0.327 0.000 0.910 51 N CB 1.250 39.700 38.487 -0.062 0.000 1.257 51 N HN -0.057 8.310 8.380 -0.021 0.000 0.569 52 E N 0.363 120.279 120.200 -0.474 0.000 2.058 52 E HA -0.331 3.793 4.350 -0.377 0.000 0.194 52 E C 1.540 178.030 176.600 -0.185 0.000 0.997 52 E CA 3.055 59.237 56.400 -0.364 0.000 0.801 52 E CB -0.268 29.223 29.700 -0.348 0.000 0.746 52 E HN 0.326 8.441 8.360 -0.408 0.000 0.450 53 F N -4.036 115.839 119.950 -0.126 0.000 2.048 53 F HA -0.385 4.106 4.527 -0.059 0.000 0.296 53 F C 1.138 176.909 175.800 -0.049 0.000 1.109 53 F CA 3.414 61.369 58.000 -0.075 0.000 1.214 53 F CB -0.350 38.606 39.000 -0.074 0.000 0.963 53 F HN -0.335 7.876 8.300 -0.148 0.000 0.491 54 N N -0.961 117.839 118.700 0.167 0.000 3.322 54 N HA 0.133 4.942 4.740 0.115 0.000 0.290 54 N C -1.840 173.737 175.510 0.111 0.000 1.297 54 N CA -0.689 52.443 53.050 0.137 0.000 1.167 54 N CB -1.005 37.594 38.487 0.186 0.000 1.434 54 N HN -0.087 8.397 8.380 0.174 0.000 0.526 55 S N -0.793 114.930 115.700 0.037 0.000 2.671 55 S HA 0.278 4.772 4.470 0.040 0.000 0.299 55 S C -1.161 173.351 174.600 -0.146 0.000 1.116 55 S CA -1.228 56.968 58.200 -0.007 0.000 0.912 55 S CB 3.380 66.614 63.200 0.056 0.000 1.130 55 S HN -0.653 7.622 8.310 0.022 0.049 0.501 56 S N 1.595 117.037 115.700 -0.430 0.000 2.472 56 S HA 0.345 4.661 4.470 -0.257 0.000 0.303 56 S C -1.352 172.912 174.600 -0.560 0.000 1.099 56 S CA -0.286 57.575 58.200 -0.565 0.000 1.077 56 S CB 1.633 64.338 63.200 -0.825 0.000 1.031 56 S HN 0.317 8.287 8.310 -0.567 0.000 0.487 57 M N 4.697 124.191 119.600 -0.176 0.000 2.364 57 M HA 0.747 5.416 4.480 0.002 -0.188 0.334 57 M C -1.074 175.296 176.300 0.118 0.000 1.107 57 M CA -0.914 54.384 55.300 -0.002 0.000 0.988 57 M CB 3.447 36.070 32.600 0.039 0.000 1.673 57 M HN 0.464 8.689 8.290 -0.109 0.000 0.441 58 A N 3.697 126.637 122.820 0.200 0.000 2.465 58 A HA 0.498 4.917 4.320 0.165 0.000 0.292 58 A C -2.449 175.252 177.584 0.196 0.000 1.041 58 A CA -0.185 51.976 52.037 0.206 0.000 0.718 58 A CB 2.726 21.881 19.000 0.259 0.000 1.266 58 A HN 1.022 9.189 8.150 0.212 0.110 0.403 59 R N 1.873 122.476 120.500 0.172 0.000 2.797 59 R HA 0.854 5.470 4.340 0.219 -0.145 0.251 59 R C -0.998 175.416 176.300 0.191 0.000 1.107 59 R CA -1.554 54.659 56.100 0.189 0.000 1.084 59 R CB 2.760 33.154 30.300 0.156 0.000 1.205 59 R HN 0.220 8.580 8.270 0.149 0.000 0.515 60 S N -1.748 114.095 115.700 0.239 0.000 2.638 60 S HA 0.256 4.816 4.470 0.151 0.000 0.274 60 S C -1.144 173.585 174.600 0.215 0.000 1.157 60 S CA -1.618 56.709 58.200 0.212 0.000 0.826 60 S CB 2.059 65.402 63.200 0.238 0.000 1.139 60 S HN 0.461 8.840 8.310 0.290 0.104 0.474 61 Q N 1.541 121.430 119.800 0.148 0.000 2.212 61 Q HA 0.181 4.605 4.340 0.140 0.000 0.213 61 Q C -0.426 175.656 176.000 0.137 0.000 0.874 61 Q CA 0.228 56.107 55.803 0.128 0.000 0.965 61 Q CB 0.402 29.182 28.738 0.070 0.000 1.074 61 Q HN 0.451 8.789 8.270 0.112 0.000 0.473 62 T N -1.794 112.859 114.554 0.165 0.000 2.711 62 T HA 0.160 4.560 4.350 0.082 0.000 0.302 62 T C -0.957 173.629 174.700 -0.190 0.000 1.373 62 T CA -1.562 60.554 62.100 0.026 0.000 1.000 62 T CB 0.992 69.808 68.868 -0.086 0.000 1.483 62 T HN -0.650 7.621 8.240 0.219 0.100 0.499 63 N N -0.091 118.237 118.700 -0.620 0.000 2.434 63 N HA -0.072 3.587 4.740 -1.801 0.000 0.196 63 N C -1.674 172.628 175.510 -2.013 0.000 1.183 63 N CA 1.151 53.263 53.050 -1.563 0.000 0.849 63 N CB 0.174 37.888 38.487 -1.289 0.000 0.992 63 N HN 0.300 8.415 8.380 -0.440 0.000 0.460 64 T N -2.165 111.789 114.554 -1.000 0.000 2.881 64 T HA 0.321 4.171 4.350 -0.834 0.000 0.291 64 T C -2.213 172.354 174.700 -0.222 0.000 0.990 64 T CA -1.286 60.429 62.100 -0.641 0.000 0.976 64 T CB 1.138 69.777 68.868 -0.383 0.000 0.970 64 T HN -1.007 6.760 8.240 -0.602 0.111 0.438 65 A N 6.173 128.990 122.820 -0.004 0.000 2.587 65 A HA 0.358 4.698 4.320 0.034 0.000 0.293 65 A C -3.246 174.369 177.584 0.051 0.000 1.087 65 A CA -0.569 51.529 52.037 0.101 0.000 0.692 65 A CB 3.242 22.399 19.000 0.262 0.000 1.291 65 A HN -0.050 8.123 8.150 0.038 0.000 0.407 66 R N 1.216 121.713 120.500 -0.005 0.000 2.670 66 R HA 0.820 5.246 4.340 -0.086 -0.138 0.289 66 R C -1.085 175.145 176.300 -0.117 0.000 0.965 66 R CA -1.524 54.534 56.100 -0.070 0.000 0.899 66 R CB 3.068 33.322 30.300 -0.076 0.000 1.173 66 R HN 0.183 8.455 8.270 0.004 0.000 0.456 67 I N 5.655 126.095 120.570 -0.217 0.000 2.325 67 I HA 0.173 4.133 4.170 -0.349 0.000 0.291 67 I C -1.343 174.570 176.117 -0.340 0.000 1.019 67 I CA -1.817 59.248 61.300 -0.391 0.000 1.302 67 I CB -0.334 37.247 38.000 -0.698 0.000 1.401 67 I HN 0.790 8.873 8.210 -0.212 0.000 0.485 68 D N 4.234 124.474 120.400 -0.267 0.000 2.248 68 D HA 0.179 4.829 4.640 -0.185 -0.121 0.246 68 D C 0.294 176.496 176.300 -0.164 0.000 1.027 68 D CA -1.438 52.454 54.000 -0.180 0.000 0.853 68 D CB 2.548 43.291 40.800 -0.095 0.000 1.243 68 D HN 0.201 8.428 8.370 -0.238 0.000 0.462 69 G N 3.104 111.821 108.800 -0.138 0.000 2.618 69 G HA2 -0.309 3.621 3.960 -0.050 0.000 0.180 69 G HA3 -0.309 3.628 3.960 -0.039 0.000 0.180 69 G C -1.594 173.228 174.900 -0.130 0.000 1.092 69 G CA -0.032 45.017 45.100 -0.084 0.000 0.856 69 G HN 0.235 8.443 8.290 -0.137 0.000 0.496 70 L N -3.017 118.094 121.223 -0.186 0.000 2.283 70 L HA 0.336 4.555 4.340 -0.202 0.000 0.259 70 L C -0.840 176.016 176.870 -0.024 0.000 1.027 70 L CA -1.802 52.887 54.840 -0.251 0.000 0.828 70 L CB 2.323 43.972 42.059 -0.683 0.000 1.380 70 L HN -0.663 7.473 8.230 -0.157 0.000 0.425 71 R N 0.023 120.619 120.500 0.160 0.000 2.500 71 R HA 0.481 4.873 4.340 0.086 0.000 0.277 71 R C -1.958 174.434 176.300 0.152 0.000 1.026 71 R CA -3.492 52.699 56.100 0.151 0.000 1.058 71 R CB -0.401 29.999 30.300 0.167 0.000 1.078 71 R HN 0.527 9.022 8.270 0.374 0.000 0.509 72 P HA -0.086 4.466 4.420 0.071 -0.090 0.271 72 P C 0.443 177.788 177.300 0.076 0.000 1.220 72 P CA 0.096 63.239 63.100 0.072 0.000 0.768 72 P CB 0.024 31.751 31.700 0.044 0.000 0.848 73 G N 3.819 112.665 108.800 0.076 0.000 2.324 73 G HA2 -0.454 3.539 3.960 0.055 0.000 0.292 73 G HA3 -0.454 3.530 3.960 0.041 0.000 0.292 73 G C -1.912 173.018 174.900 0.049 0.000 1.079 73 G CA 0.115 45.249 45.100 0.057 0.000 1.026 73 G HN 0.435 8.773 8.290 0.080 0.000 0.506 74 M N -0.396 119.254 119.600 0.084 0.000 2.378 74 M HA 0.316 4.752 4.480 -0.072 0.000 0.289 74 M C -1.969 174.280 176.300 -0.084 0.000 1.136 74 M CA -0.502 54.780 55.300 -0.029 0.000 0.917 74 M CB 3.565 36.136 32.600 -0.048 0.000 1.669 74 M HN -0.843 7.536 8.290 0.148 0.000 0.461 75 V N 5.667 125.448 119.914 -0.221 0.000 2.583 75 V HA -0.067 4.056 4.120 0.004 0.000 0.287 75 V C -1.343 174.512 176.094 -0.398 0.000 1.051 75 V CA -0.401 61.800 62.300 -0.165 0.000 1.010 75 V CB 0.132 31.883 31.823 -0.119 0.000 0.988 75 V HN 0.326 8.387 8.190 -0.216 0.000 0.478 76 Y N 4.330 124.625 120.300 -0.010 0.000 2.346 76 Y HA 0.207 4.849 4.550 -0.041 -0.117 0.332 76 Y C -0.380 175.454 175.900 -0.110 0.000 0.985 76 Y CA -1.458 56.623 58.100 -0.031 0.000 1.112 76 Y CB 3.358 41.833 38.460 0.025 0.000 1.170 76 Y HN 0.152 8.427 8.280 0.171 0.107 0.447 77 V N 6.570 126.369 119.914 -0.192 0.000 2.381 77 V HA 0.046 4.203 4.120 -0.256 -0.190 0.257 77 V C -0.659 175.244 176.094 -0.318 0.000 1.057 77 V CA 0.882 62.959 62.300 -0.371 0.000 1.013 77 V CB -0.835 30.583 31.823 -0.675 0.000 1.069 77 V HN 0.017 8.042 8.190 -0.276 0.000 0.484 78 V N 8.936 128.827 119.914 -0.039 0.000 2.612 78 V HA 0.442 4.766 4.120 0.002 -0.203 0.301 78 V C -1.054 175.032 176.094 -0.013 0.000 1.046 78 V CA -1.021 61.313 62.300 0.058 0.000 0.946 78 V CB 2.306 34.278 31.823 0.248 0.000 1.003 78 V HN -0.224 7.983 8.190 0.028 0.000 0.459 79 Q N 1.540 121.276 119.800 -0.106 0.000 2.377 79 Q HA 0.419 4.724 4.340 -0.058 0.000 0.279 79 Q C -2.223 173.764 176.000 -0.021 0.000 1.049 79 Q CA -1.383 54.329 55.803 -0.151 0.000 0.825 79 Q CB 5.232 33.666 28.738 -0.507 0.000 1.401 79 Q HN -0.137 8.081 8.270 -0.087 0.000 0.404 80 V N 2.779 122.688 119.914 -0.008 0.000 2.555 80 V HA 0.796 5.012 4.120 -0.118 -0.167 0.302 80 V C -2.321 173.782 176.094 0.016 0.000 1.038 80 V CA -2.721 59.447 62.300 -0.221 0.000 0.887 80 V CB 3.700 34.808 31.823 -1.191 0.000 0.991 80 V HN -0.133 8.049 8.190 -0.014 0.000 0.434 81 R N 5.817 126.282 120.500 -0.059 0.000 2.888 81 R HA 0.771 5.137 4.340 -0.174 -0.130 0.266 81 R C -1.946 174.324 176.300 -0.050 0.000 1.020 81 R CA -3.098 52.871 56.100 -0.218 0.000 0.963 81 R CB 4.023 33.875 30.300 -0.746 0.000 1.197 81 R HN 0.688 8.946 8.270 -0.020 0.000 0.481 82 A N -1.046 121.721 122.820 -0.089 0.000 2.273 82 A HA 0.350 4.533 4.320 -0.228 0.000 0.315 82 A C -2.060 175.387 177.584 -0.229 0.000 1.256 82 A CA -1.312 50.642 52.037 -0.138 0.000 0.851 82 A CB 1.923 20.902 19.000 -0.036 0.000 1.172 82 A HN 0.291 8.363 8.150 -0.129 0.000 0.508 83 R N 5.691 125.986 120.500 -0.341 0.000 2.460 83 R HA 0.567 4.782 4.340 -0.420 -0.126 0.303 83 R C -1.054 175.031 176.300 -0.358 0.000 0.968 83 R CA -1.219 54.627 56.100 -0.424 0.000 0.889 83 R CB 3.026 32.983 30.300 -0.571 0.000 1.123 83 R HN -0.235 7.782 8.270 -0.422 0.000 0.455 84 T N 0.271 114.640 114.554 -0.308 0.000 2.883 84 T HA 0.540 4.869 4.350 -0.209 -0.104 0.296 84 T C 1.208 175.796 174.700 -0.185 0.000 1.117 84 T CA -2.606 59.367 62.100 -0.213 0.000 1.006 84 T CB 3.984 72.764 68.868 -0.148 0.000 1.191 84 T HN 0.557 8.597 8.240 -0.334 0.000 0.508 85 V N -4.190 115.646 119.914 -0.131 0.000 2.527 85 V HA -0.443 3.615 4.120 -0.104 0.000 0.255 85 V C -0.110 175.935 176.094 -0.081 0.000 1.081 85 V CA 3.138 65.379 62.300 -0.097 0.000 1.092 85 V CB -0.557 31.227 31.823 -0.066 0.000 0.673 85 V HN 0.321 8.441 8.190 -0.118 0.000 0.470 86 A N -0.368 122.405 122.820 -0.079 0.000 1.872 86 A HA -0.024 4.272 4.320 -0.039 0.000 0.214 86 A C -0.063 177.491 177.584 -0.050 0.000 1.187 86 A CA 1.199 53.203 52.037 -0.054 0.000 0.614 86 A CB 0.950 19.923 19.000 -0.046 0.000 0.826 86 A HN -0.448 7.607 8.150 -0.089 0.042 0.442 87 G N -5.072 103.677 108.800 -0.084 0.000 2.321 87 G HA2 0.060 4.000 3.960 -0.032 0.000 0.296 87 G HA3 0.060 4.026 3.960 0.011 0.000 0.296 87 G C -2.843 171.980 174.900 -0.127 0.000 1.287 87 G CA 0.143 45.213 45.100 -0.051 0.000 0.846 87 G HN -0.946 7.201 8.290 -0.118 0.072 0.508 88 Y N -0.020 120.228 120.300 -0.086 0.000 2.301 88 Y HA 0.064 4.534 4.550 -0.133 0.000 0.328 88 Y C -0.072 175.746 175.900 -0.136 0.000 1.242 88 Y CA 0.880 58.906 58.100 -0.124 0.000 1.323 88 Y CB 1.749 40.128 38.460 -0.135 0.000 1.266 88 Y HN 0.207 8.666 8.280 0.298 0.000 0.527 89 G N -1.019 107.757 108.800 -0.040 0.000 2.509 89 G HA2 0.441 4.372 3.960 -0.048 0.000 0.328 89 G HA3 0.441 4.425 3.960 -0.089 -0.077 0.328 89 G C -1.940 172.870 174.900 -0.151 0.000 1.194 89 G CA -1.430 43.622 45.100 -0.081 0.000 0.967 89 G HN -0.015 8.231 8.290 -0.073 0.000 0.488 90 K N -0.708 119.630 120.400 -0.102 0.000 2.230 90 K HA -0.167 4.085 4.320 -0.114 0.000 0.253 90 K C -0.112 176.404 176.600 -0.140 0.000 1.008 90 K CA 0.585 56.815 56.287 -0.095 0.000 0.910 90 K CB 1.007 33.503 32.500 -0.006 0.000 0.994 90 K HN 0.224 8.440 8.250 -0.057 0.000 0.495 91 F N -1.657 118.294 119.950 0.002 0.000 2.371 91 F HA 0.069 4.718 4.527 -0.029 -0.140 0.329 91 F C 1.573 177.358 175.800 -0.024 0.000 1.107 91 F CA 0.026 58.015 58.000 -0.018 0.000 1.137 91 F CB 1.490 40.480 39.000 -0.017 0.000 1.214 91 F HN 0.038 8.426 8.300 0.147 0.000 0.536 92 S N 2.436 118.259 115.700 0.206 0.000 2.634 92 S HA 0.145 4.792 4.470 0.075 -0.132 0.261 92 S C 0.608 175.250 174.600 0.069 0.000 1.271 92 S CA -0.772 57.481 58.200 0.089 0.000 0.985 92 S CB 1.308 64.524 63.200 0.026 0.000 0.968 92 S HN 0.311 8.783 8.310 0.270 0.000 0.568 93 G N -0.760 108.062 108.800 0.036 0.000 2.224 93 G HA2 -0.265 3.706 3.960 0.017 0.000 0.239 93 G HA3 -0.265 3.697 3.960 0.003 0.000 0.239 93 G C -1.157 173.735 174.900 -0.012 0.000 1.240 93 G CA 0.240 45.347 45.100 0.012 0.000 0.896 93 G HN -0.319 7.991 8.290 0.034 0.000 0.496 94 K N 2.213 122.594 120.400 -0.032 0.000 2.451 94 K HA -0.235 4.210 4.320 -0.089 -0.178 0.280 94 K C -0.874 175.650 176.600 -0.128 0.000 1.020 94 K CA 0.812 57.053 56.287 -0.077 0.000 1.008 94 K CB 0.345 32.807 32.500 -0.064 0.000 0.917 94 K HN -0.063 8.177 8.250 -0.017 0.000 0.478 95 M N 6.078 125.552 119.600 -0.210 0.000 2.593 95 M HA 0.224 4.497 4.480 -0.344 0.000 0.290 95 M C -2.494 173.428 176.300 -0.630 0.000 1.244 95 M CA -0.923 54.116 55.300 -0.435 0.000 0.857 95 M CB 4.369 36.656 32.600 -0.521 0.000 1.738 95 M HN 0.306 8.486 8.290 -0.183 0.000 0.461 96 C N 2.689 121.543 119.300 -0.744 0.000 2.316 96 C HA 0.336 4.545 4.460 -0.419 0.000 0.324 96 C C -1.302 173.318 174.990 -0.618 0.000 1.226 96 C CA -1.709 56.987 59.018 -0.538 0.000 1.450 96 C CB -0.181 27.398 27.740 -0.269 0.000 2.123 96 C HN 0.313 8.129 8.230 -0.691 0.000 0.454 97 F N 5.287 125.245 119.950 0.014 0.000 2.449 97 F HA 0.301 4.844 4.527 0.027 0.000 0.342 97 F C -0.906 174.942 175.800 0.080 0.000 1.127 97 F CA -1.098 56.923 58.000 0.036 0.000 0.975 97 F CB 1.668 40.684 39.000 0.026 0.000 1.146 97 F HN 0.258 8.489 8.300 -0.115 0.000 0.444 98 Q N 3.708 123.637 119.800 0.216 0.000 2.215 98 Q HA 0.610 5.296 4.340 0.237 -0.203 0.256 98 Q C -0.499 175.601 176.000 0.165 0.000 0.972 98 Q CA -1.531 54.379 55.803 0.179 0.000 0.889 98 Q CB 2.949 31.741 28.738 0.090 0.000 1.281 98 Q HN 0.284 8.669 8.270 0.191 0.000 0.456 99 T N -3.134 111.518 114.554 0.163 0.000 2.810 99 T HA 0.110 4.506 4.350 0.077 0.000 0.277 99 T C 0.421 175.163 174.700 0.071 0.000 0.973 99 T CA -1.334 60.827 62.100 0.101 0.000 0.949 99 T CB 1.853 70.780 68.868 0.098 0.000 1.075 99 T HN -0.241 8.122 8.240 0.206 0.000 0.537 100 L N -1.297 119.953 121.223 0.045 0.000 2.461 100 L HA 0.003 4.364 4.340 0.035 0.000 0.272 100 L C -0.303 176.588 176.870 0.035 0.000 1.197 100 L CA 0.926 55.787 54.840 0.034 0.000 0.836 100 L CB 0.290 42.361 42.059 0.020 0.000 1.105 100 L HN -0.254 7.997 8.230 0.035 0.000 0.477 101 T N -2.165 112.407 114.554 0.029 0.000 2.770 101 T HA 0.056 4.424 4.350 0.030 0.000 0.283 101 T C -0.606 174.106 174.700 0.020 0.000 0.988 101 T CA -0.807 61.309 62.100 0.026 0.000 0.957 101 T CB 0.891 69.774 68.868 0.024 0.000 0.930 101 T HN -0.007 8.250 8.240 0.027 0.000 0.443 102 D N 5.793 126.205 120.400 0.019 0.000 2.889 102 D HA 0.149 4.797 4.640 0.013 0.000 0.243 102 D C -0.017 176.291 176.300 0.013 0.000 1.270 102 D CA 0.157 54.165 54.000 0.014 0.000 0.838 102 D CB -0.367 40.441 40.800 0.014 0.000 1.040 102 D HN 0.493 8.876 8.370 0.021 0.000 0.480 103 S N -0.834 114.873 115.700 0.013 0.000 2.641 103 S HA 0.119 4.596 4.470 0.011 0.000 0.239 103 S C 0.176 174.782 174.600 0.010 0.000 1.081 103 S CA 0.713 58.920 58.200 0.011 0.000 0.904 103 S CB 1.351 64.558 63.200 0.012 0.000 0.803 103 S HN -0.306 7.920 8.310 0.014 0.092 0.510 104 G N 2.576 111.382 108.800 0.010 0.000 2.499 104 G HA2 -0.111 3.854 3.960 0.009 0.000 0.474 104 G HA3 -0.111 3.853 3.960 0.008 0.000 0.474 104 G C -2.695 172.210 174.900 0.009 0.000 1.044 104 G CA -0.925 44.180 45.100 0.009 0.000 1.316 104 G HN -0.094 8.203 8.290 0.011 0.000 0.617 105 P HA 0.277 4.703 4.420 0.009 0.000 0.269 105 P C -0.338 176.967 177.300 0.008 0.000 1.252 105 P CA -0.391 62.714 63.100 0.009 0.000 0.780 105 P CB 0.526 32.232 31.700 0.011 0.000 0.829 106 S N 3.762 119.466 115.700 0.007 0.000 2.353 106 S HA -0.149 4.325 4.470 0.006 0.000 0.222 106 S C 0.339 174.942 174.600 0.006 0.000 1.035 106 S CA 1.813 60.017 58.200 0.006 0.000 1.025 106 S CB 0.265 63.468 63.200 0.005 0.000 0.902 106 S HN 0.296 8.610 8.310 0.007 0.000 0.440 107 S N -0.967 114.737 115.700 0.006 0.000 2.569 107 S HA 0.216 4.690 4.470 0.007 0.000 0.280 107 S C -0.849 173.756 174.600 0.008 0.000 1.111 107 S CA -0.078 58.126 58.200 0.007 0.000 0.887 107 S CB 1.564 64.767 63.200 0.006 0.000 1.095 107 S HN -0.371 7.943 8.310 0.006 0.000 0.476 108 G N 0.000 108.805 108.800 0.009 0.000 5.446 108 G HA2 0.000 nan 3.960 nan 0.000 0.244 108 G HA3 0.000 3.967 3.960 0.012 0.000 0.244 108 G CA 0.000 45.106 45.100 0.011 0.000 0.502 108 G HN 0.000 8.295 8.290 0.008 0.000 0.925