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 2yt6_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGASS SFSVVSSSYP TGLTGGVTIF VALYDYEART TEDLSFKKGE DATA SEQUENCE RFQIINNTEG DWWEARSIAT GKSGYIPSNY VVPADSIQAE EWYFGKMGRK DATA SEQUENCE DAESGPSSG 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 4.004 3.960 0.074 0.000 0.244 1 G C 0.000 174.932 174.900 0.054 0.000 0.946 1 G CA 0.000 45.133 45.100 0.056 0.000 0.502 2 S N -0.198 115.523 115.700 0.034 0.000 3.783 2 S HA -0.209 4.270 4.470 0.015 0.000 0.360 2 S C -1.186 173.431 174.600 0.028 0.000 1.006 2 S CA 0.071 58.284 58.200 0.022 0.000 1.115 2 S CB 0.289 63.496 63.200 0.010 0.000 0.893 2 S HN -0.002 8.325 8.310 0.029 0.000 0.475 3 S N 0.583 116.304 115.700 0.036 0.000 2.457 3 S HA 0.238 4.743 4.470 0.058 0.000 0.289 3 S C -0.013 174.604 174.600 0.029 0.000 1.163 3 S CA -0.097 58.130 58.200 0.045 0.000 1.078 3 S CB 0.198 63.430 63.200 0.053 0.000 0.987 3 S HN -0.176 8.153 8.310 0.032 0.000 0.482 4 G N 4.732 113.549 108.800 0.028 0.000 3.198 4 G HA2 0.203 4.172 3.960 0.016 0.000 0.166 4 G HA3 0.203 4.170 3.960 0.013 0.000 0.166 4 G C -1.559 173.354 174.900 0.022 0.000 1.134 4 G CA 0.294 45.405 45.100 0.019 0.000 0.941 4 G HN 0.116 8.428 8.290 0.037 0.000 0.639 5 S N 1.103 116.812 115.700 0.016 0.000 2.647 5 S HA 0.231 4.717 4.470 0.027 0.000 0.300 5 S C 0.112 174.721 174.600 0.014 0.000 1.129 5 S CA -0.267 57.944 58.200 0.019 0.000 1.029 5 S CB 0.916 64.125 63.200 0.015 0.000 1.007 5 S HN 0.032 8.349 8.310 0.011 0.000 0.484 6 S N 4.748 120.460 115.700 0.020 0.000 2.593 6 S HA 0.161 4.632 4.470 0.002 0.000 0.269 6 S C -0.182 174.423 174.600 0.008 0.000 1.334 6 S CA 0.322 58.529 58.200 0.011 0.000 1.015 6 S CB 0.637 63.848 63.200 0.019 0.000 0.912 6 S HN 0.190 8.519 8.310 0.031 0.000 0.541 7 G N 1.211 110.011 108.800 0.000 0.000 3.876 7 G HA2 -0.122 3.835 3.960 -0.004 0.000 0.249 7 G HA3 -0.122 3.837 3.960 -0.002 0.000 0.249 7 G C -1.193 173.702 174.900 -0.009 0.000 3.894 7 G CA 0.335 45.433 45.100 -0.004 0.000 0.527 7 G HN -0.047 8.241 8.290 -0.002 0.000 0.244 8 A N 3.164 125.976 122.820 -0.014 0.000 2.650 8 A HA 0.371 4.688 4.320 -0.005 0.000 0.320 8 A C -0.386 177.172 177.584 -0.044 0.000 1.466 8 A CA -0.769 51.259 52.037 -0.015 0.000 1.099 8 A CB 0.210 19.210 19.000 -0.001 0.000 1.136 8 A HN 0.092 8.234 8.150 -0.013 0.000 0.532 9 S N 3.182 118.861 115.700 -0.035 0.000 2.898 9 S HA -0.170 4.262 4.470 -0.063 0.000 0.324 9 S C -0.672 173.877 174.600 -0.085 0.000 1.171 9 S CA 0.541 58.709 58.200 -0.052 0.000 1.288 9 S CB -0.517 62.666 63.200 -0.028 0.000 1.490 9 S HN 0.341 8.639 8.310 -0.019 0.000 0.570 10 S N 6.117 121.708 115.700 -0.181 0.000 2.578 10 S HA 0.144 4.466 4.470 -0.246 0.000 0.285 10 S C -1.755 172.478 174.600 -0.611 0.000 1.126 10 S CA -0.483 57.501 58.200 -0.361 0.000 0.878 10 S CB 1.810 64.797 63.200 -0.354 0.000 1.091 10 S HN -0.355 7.840 8.310 -0.176 0.010 0.450 11 S N 2.384 117.674 115.700 -0.684 0.000 2.733 11 S HA 0.276 4.409 4.470 -0.561 0.000 0.294 11 S C -1.012 173.305 174.600 -0.471 0.000 1.149 11 S CA -0.004 57.872 58.200 -0.541 0.000 1.034 11 S CB 0.822 63.890 63.200 -0.220 0.000 1.015 11 S HN -0.023 7.970 8.310 -0.529 0.000 0.486 12 F N 3.755 123.712 119.950 0.011 0.000 2.482 12 F HA 0.174 4.706 4.527 0.009 0.000 0.331 12 F C 0.341 176.148 175.800 0.012 0.000 1.115 12 F CA -0.963 57.044 58.000 0.011 0.000 0.955 12 F CB 1.038 40.045 39.000 0.011 0.000 1.136 12 F HN 0.026 8.057 8.300 -0.448 0.000 0.452 13 S N 4.078 119.887 115.700 0.182 0.000 2.422 13 S HA 0.148 4.667 4.470 0.082 0.000 0.283 13 S C -0.561 174.097 174.600 0.096 0.000 1.163 13 S CA 0.150 58.412 58.200 0.103 0.000 1.054 13 S CB 0.043 63.285 63.200 0.071 0.000 0.967 13 S HN 0.292 8.720 8.310 0.197 0.000 0.499 14 V N 4.315 124.279 119.914 0.084 0.000 2.555 14 V HA 0.173 4.327 4.120 0.058 0.000 0.302 14 V C -0.684 175.436 176.094 0.044 0.000 1.038 14 V CA -0.522 61.817 62.300 0.065 0.000 0.887 14 V CB 1.777 33.645 31.823 0.074 0.000 0.991 14 V HN 0.145 8.383 8.190 0.080 0.000 0.434 15 V N 5.560 125.494 119.914 0.033 0.000 2.599 15 V HA -0.018 4.117 4.120 0.024 0.000 0.300 15 V C 0.506 176.614 176.094 0.023 0.000 1.034 15 V CA 0.409 62.723 62.300 0.024 0.000 1.115 15 V CB 0.492 32.325 31.823 0.017 0.000 0.934 15 V HN 0.203 8.412 8.190 0.032 0.000 0.485 16 S N 5.788 121.501 115.700 0.021 0.000 2.429 16 S HA -0.054 4.430 4.470 0.023 0.000 0.292 16 S C -0.123 174.487 174.600 0.017 0.000 1.183 16 S CA 0.462 58.675 58.200 0.021 0.000 1.088 16 S CB 0.056 63.269 63.200 0.022 0.000 1.018 16 S HN 0.187 8.509 8.310 0.020 0.000 0.511 17 S N 6.891 122.602 115.700 0.018 0.000 2.409 17 S HA 0.063 4.536 4.470 0.005 0.000 0.308 17 S C -0.117 174.497 174.600 0.023 0.000 1.080 17 S CA -0.414 57.794 58.200 0.013 0.000 1.081 17 S CB 0.485 63.693 63.200 0.014 0.000 1.009 17 S HN 0.228 8.550 8.310 0.020 0.000 0.502 18 S N 6.857 122.560 115.700 0.005 0.000 2.566 18 S HA -0.155 4.357 4.470 0.070 0.000 0.280 18 S C -0.355 174.244 174.600 -0.001 0.000 1.343 18 S CA 0.499 58.700 58.200 0.000 0.000 1.036 18 S CB 0.704 63.853 63.200 -0.086 0.000 0.866 18 S HN 0.301 8.605 8.310 -0.009 0.000 0.526 19 Y N 1.961 122.250 120.300 -0.018 0.000 2.379 19 Y HA 0.080 4.618 4.550 -0.020 0.000 0.337 19 Y C -1.764 174.129 175.900 -0.012 0.000 1.238 19 Y CA -2.976 55.113 58.100 -0.018 0.000 1.405 19 Y CB -0.791 37.656 38.460 -0.022 0.000 1.310 19 Y HN -0.033 8.427 8.280 0.301 0.000 0.569 20 P HA 0.109 4.463 4.420 -0.111 0.000 0.271 20 P C -1.189 176.089 177.300 -0.036 0.000 1.216 20 P CA -0.077 62.996 63.100 -0.045 0.000 0.771 20 P CB 0.833 32.551 31.700 0.030 0.000 0.864 21 T N -1.719 112.770 114.554 -0.109 0.000 2.849 21 T HA -0.033 4.329 4.350 0.021 0.000 0.276 21 T C 1.039 175.744 174.700 0.009 0.000 0.971 21 T CA -1.375 60.694 62.100 -0.050 0.000 0.949 21 T CB 0.853 69.659 68.868 -0.104 0.000 1.093 21 T HN -0.293 7.870 8.240 -0.128 0.000 0.545 22 G N 0.841 109.656 108.800 0.025 0.000 2.372 22 G HA2 -0.246 3.729 3.960 0.025 0.000 0.297 22 G HA3 -0.246 3.720 3.960 0.010 0.000 0.297 22 G C -0.618 174.301 174.900 0.032 0.000 1.005 22 G CA 0.484 45.598 45.100 0.023 0.000 1.173 22 G HN 0.092 8.400 8.290 0.031 0.000 0.511 23 L N -1.158 120.095 121.223 0.050 0.000 2.331 23 L HA 0.013 4.378 4.340 0.043 0.000 0.278 23 L C 0.192 177.082 176.870 0.033 0.000 1.106 23 L CA 0.155 55.024 54.840 0.048 0.000 0.824 23 L CB 0.122 42.222 42.059 0.068 0.000 1.142 23 L HN -0.336 7.933 8.230 0.065 0.000 0.443 24 T N 4.689 119.259 114.554 0.026 0.000 3.066 24 T HA 0.244 4.604 4.350 0.018 0.000 0.318 24 T C -0.697 174.013 174.700 0.016 0.000 0.979 24 T CA 0.087 62.198 62.100 0.018 0.000 1.025 24 T CB 0.964 69.840 68.868 0.014 0.000 1.002 24 T HN 0.336 8.592 8.240 0.027 0.000 0.453 25 G N 4.251 113.059 108.800 0.014 0.000 2.323 25 G HA2 -0.095 3.870 3.960 0.008 0.000 0.291 25 G HA3 -0.095 3.872 3.960 0.012 0.000 0.291 25 G C -0.964 173.940 174.900 0.007 0.000 1.278 25 G CA 0.414 45.520 45.100 0.010 0.000 0.860 25 G HN -0.008 8.291 8.290 0.014 0.000 0.504 26 G N 0.825 109.626 108.800 0.002 0.000 4.178 26 G HA2 0.312 4.270 3.960 -0.004 0.000 0.287 26 G HA3 0.312 4.265 3.960 -0.012 0.000 0.287 26 G C -1.007 173.889 174.900 -0.008 0.000 1.293 26 G CA -0.179 44.918 45.100 -0.005 0.000 1.393 26 G HN -0.010 8.282 8.290 0.002 0.000 0.623 27 V N 1.071 120.989 119.914 0.008 0.000 2.715 27 V HA 0.229 4.348 4.120 -0.002 0.000 0.310 27 V C -0.448 175.673 176.094 0.044 0.000 1.054 27 V CA -1.471 60.840 62.300 0.018 0.000 0.928 27 V CB 2.300 34.141 31.823 0.030 0.000 1.007 27 V HN -0.708 7.419 8.190 0.013 0.071 0.437 28 T N 6.273 120.877 114.554 0.084 0.000 2.841 28 T HA 0.223 4.637 4.350 0.106 0.000 0.283 28 T C -1.292 173.585 174.700 0.294 0.000 1.000 28 T CA -1.051 61.154 62.100 0.175 0.000 0.977 28 T CB 2.095 71.133 68.868 0.283 0.000 0.979 28 T HN 0.220 8.495 8.240 0.058 0.000 0.446 29 I N 3.427 124.108 120.570 0.185 0.000 2.529 29 I HA -0.060 4.226 4.170 0.193 0.000 0.284 29 I C -1.330 174.912 176.117 0.208 0.000 1.082 29 I CA -0.735 60.662 61.300 0.162 0.000 1.406 29 I CB -0.197 37.803 38.000 -0.000 0.000 1.405 29 I HN 0.572 8.834 8.210 0.088 0.000 0.548 30 F N 5.811 125.792 119.950 0.052 0.000 2.578 30 F HA 0.404 5.115 4.527 0.076 -0.139 0.311 30 F C -1.652 174.199 175.800 0.084 0.000 1.094 30 F CA -0.999 57.052 58.000 0.085 0.000 0.923 30 F CB 4.590 43.667 39.000 0.128 0.000 1.230 30 F HN -0.319 8.187 8.300 0.345 0.000 0.450 31 V N 0.816 120.818 119.914 0.147 0.000 2.628 31 V HA 0.457 4.789 4.120 0.081 -0.164 0.306 31 V C -1.795 174.307 176.094 0.013 0.000 1.045 31 V CA -2.450 59.871 62.300 0.035 0.000 0.905 31 V CB 4.788 36.528 31.823 -0.139 0.000 0.997 31 V HN 0.993 9.120 8.190 0.072 0.106 0.436 32 A N 4.914 127.764 122.820 0.049 0.000 2.269 32 A HA 0.361 4.690 4.320 0.016 0.000 0.302 32 A C -0.038 177.447 177.584 -0.165 0.000 1.266 32 A CA -1.128 50.945 52.037 0.059 0.000 0.894 32 A CB 0.357 19.595 19.000 0.397 0.000 1.147 32 A HN 0.129 8.342 8.150 0.105 0.000 0.537 33 L N 2.864 123.852 121.223 -0.392 0.000 2.209 33 L HA -0.056 3.909 4.340 -0.625 0.000 0.207 33 L C -0.460 176.072 176.870 -0.563 0.000 1.094 33 L CA 1.828 56.258 54.840 -0.683 0.000 0.790 33 L CB 0.406 41.867 42.059 -0.996 0.000 0.932 33 L HN -0.378 7.636 8.230 -0.361 0.000 0.447 34 Y N -5.191 115.137 120.300 0.047 0.000 2.429 34 Y HA 0.126 4.694 4.550 0.031 0.000 0.342 34 Y C -1.147 174.926 175.900 0.287 0.000 1.004 34 Y CA -2.633 55.514 58.100 0.079 0.000 1.075 34 Y CB 1.855 40.203 38.460 -0.187 0.000 1.214 34 Y HN -0.949 7.148 8.280 -0.305 0.000 0.455 35 D N 2.355 122.956 120.400 0.335 0.000 2.343 35 D HA -0.110 4.728 4.640 0.225 -0.063 0.255 35 D C -1.344 175.074 176.300 0.197 0.000 1.187 35 D CA 0.598 54.732 54.000 0.223 0.000 0.875 35 D CB 0.013 40.887 40.800 0.124 0.000 1.136 35 D HN 0.123 8.662 8.370 0.282 0.000 0.469 36 Y N 5.535 125.692 120.300 -0.239 0.000 2.621 36 Y HA 0.199 4.645 4.550 -0.173 0.000 0.334 36 Y C -2.201 173.412 175.900 -0.478 0.000 1.074 36 Y CA -1.844 55.975 58.100 -0.468 0.000 1.149 36 Y CB 4.172 42.026 38.460 -1.010 0.000 1.302 36 Y HN -0.515 7.657 8.280 -0.180 0.000 0.501 37 E N 0.520 119.824 120.200 -1.494 0.000 2.260 37 E HA 0.205 4.217 4.350 -0.563 0.000 0.266 37 E C -1.853 174.133 176.600 -1.024 0.000 0.887 37 E CA -2.095 53.748 56.400 -0.928 0.000 0.777 37 E CB 2.693 32.075 29.700 -0.529 0.000 1.205 37 E HN 0.346 7.125 8.360 -2.635 0.000 0.414 38 A N 5.971 128.568 122.820 -0.372 0.000 2.540 38 A HA -0.211 4.260 4.320 0.252 0.000 0.264 38 A C 0.095 177.622 177.584 -0.095 0.000 1.080 38 A CA 1.286 53.299 52.037 -0.040 0.000 0.776 38 A CB 0.006 19.027 19.000 0.036 0.000 1.011 38 A HN 0.486 8.480 8.150 -0.260 0.000 0.514 39 R N 3.565 124.051 120.500 -0.024 0.000 2.066 39 R HA -0.218 4.069 4.340 -0.089 0.000 0.232 39 R C 0.309 176.586 176.300 -0.038 0.000 1.131 39 R CA 2.057 58.132 56.100 -0.041 0.000 0.955 39 R CB 0.498 30.803 30.300 0.009 0.000 0.851 39 R HN 0.437 8.787 8.270 0.133 0.000 0.432 40 T N -6.717 107.821 114.554 -0.026 0.000 2.906 40 T HA 0.334 4.664 4.350 -0.032 0.000 0.295 40 T C 0.335 175.021 174.700 -0.023 0.000 1.075 40 T CA -2.693 59.389 62.100 -0.032 0.000 1.005 40 T CB 3.208 72.050 68.868 -0.043 0.000 1.136 40 T HN -1.020 7.357 8.240 -0.009 -0.143 0.498 41 T N -1.875 112.663 114.554 -0.027 0.000 2.714 41 T HA -0.428 3.905 4.350 -0.028 0.000 0.268 41 T C 0.863 175.530 174.700 -0.055 0.000 1.036 41 T CA 2.901 64.981 62.100 -0.032 0.000 1.148 41 T CB -0.114 68.736 68.868 -0.030 0.000 0.856 41 T HN 0.357 8.581 8.240 -0.027 0.000 0.462 42 E N -1.293 118.881 120.200 -0.043 0.000 2.110 42 E HA -0.178 4.082 4.350 -0.150 0.000 0.193 42 E C 0.246 176.770 176.600 -0.126 0.000 0.988 42 E CA 1.786 58.148 56.400 -0.063 0.000 0.804 42 E CB -0.169 29.597 29.700 0.110 0.000 0.745 42 E HN 0.117 8.441 8.360 -0.024 0.021 0.458 43 D N -2.016 118.383 120.400 -0.003 0.000 2.362 43 D HA -0.056 4.824 4.640 0.159 -0.145 0.242 43 D C -0.741 175.612 176.300 0.089 0.000 1.132 43 D CA 1.263 55.315 54.000 0.088 0.000 0.907 43 D CB 0.791 41.672 40.800 0.134 0.000 1.195 43 D HN -0.240 8.000 8.370 -0.006 0.126 0.429 44 L N 0.307 121.648 121.223 0.197 0.000 2.282 44 L HA 0.294 4.690 4.340 0.094 0.000 0.288 44 L C -0.929 176.134 176.870 0.321 0.000 1.033 44 L CA -0.989 53.958 54.840 0.179 0.000 0.807 44 L CB 1.902 44.018 42.059 0.095 0.000 1.209 44 L HN 0.311 8.620 8.230 0.305 0.104 0.423 45 S N 4.706 120.526 115.700 0.200 0.000 2.422 45 S HA 0.087 4.646 4.470 0.044 -0.062 0.283 45 S C -1.132 173.612 174.600 0.240 0.000 1.163 45 S CA -0.126 58.151 58.200 0.129 0.000 1.054 45 S CB -0.090 63.145 63.200 0.059 0.000 0.967 45 S HN 0.241 8.640 8.310 0.148 0.000 0.499 46 F N 0.552 120.597 119.950 0.159 0.000 2.620 46 F HA 0.637 5.571 4.527 0.450 -0.137 0.320 46 F C -1.775 174.191 175.800 0.276 0.000 1.069 46 F CA -2.454 55.692 58.000 0.245 0.000 0.953 46 F CB 3.151 42.042 39.000 -0.182 0.000 1.322 46 F HN -0.324 7.721 8.300 -0.424 0.000 0.479 47 K N -2.735 117.959 120.400 0.490 0.000 2.395 47 K HA 0.374 4.800 4.320 0.178 0.000 0.245 47 K C -1.254 175.536 176.600 0.316 0.000 1.017 47 K CA -2.566 53.890 56.287 0.283 0.000 0.852 47 K CB 4.480 37.087 32.500 0.178 0.000 1.311 47 K HN -0.005 8.847 8.250 0.699 -0.183 0.452 48 K N 1.392 121.905 120.400 0.189 0.000 2.361 48 K HA -0.352 4.224 4.320 0.092 -0.202 0.283 48 K C 0.881 177.484 176.600 0.005 0.000 1.078 48 K CA 0.999 57.338 56.287 0.086 0.000 1.041 48 K CB -0.543 31.985 32.500 0.046 0.000 0.932 48 K HN 0.007 8.621 8.250 0.157 -0.270 0.462 49 G N 6.574 115.335 108.800 -0.065 0.000 2.141 49 G HA2 -0.353 3.434 3.960 -0.288 0.000 0.164 49 G HA3 -0.353 3.546 3.960 -0.102 0.000 0.164 49 G C -1.928 172.930 174.900 -0.069 0.000 1.009 49 G CA -0.239 44.781 45.100 -0.134 0.000 0.677 49 G HN 0.813 8.962 8.290 -0.055 0.108 0.508 50 E N -0.555 119.653 120.200 0.014 0.000 2.199 50 E HA 0.260 4.506 4.350 -0.174 0.000 0.269 50 E C -0.990 175.406 176.600 -0.339 0.000 0.899 50 E CA -2.361 53.969 56.400 -0.118 0.000 0.772 50 E CB 2.901 32.638 29.700 0.062 0.000 1.155 50 E HN -0.647 7.784 8.360 0.117 0.000 0.408 51 R N 2.337 122.486 120.500 -0.585 0.000 2.532 51 R HA 0.903 5.372 4.340 -0.157 -0.223 0.272 51 R C -0.225 175.496 176.300 -0.966 0.000 1.032 51 R CA -0.973 54.847 56.100 -0.466 0.000 1.089 51 R CB 2.156 32.316 30.300 -0.234 0.000 1.098 51 R HN 0.364 8.338 8.270 -0.493 0.000 0.526 52 F N -2.305 117.685 119.950 0.067 0.000 2.635 52 F HA 0.149 4.712 4.527 0.060 0.000 0.314 52 F C -1.503 174.336 175.800 0.066 0.000 1.119 52 F CA -0.228 57.808 58.000 0.060 0.000 1.000 52 F CB 3.508 42.529 39.000 0.035 0.000 1.278 52 F HN -0.302 8.086 8.300 0.147 0.000 0.446 53 Q N 2.316 122.240 119.800 0.208 0.000 2.323 53 Q HA 0.066 4.485 4.340 0.132 0.000 0.257 53 Q C -0.070 175.986 176.000 0.092 0.000 1.022 53 Q CA -0.229 55.652 55.803 0.131 0.000 0.919 53 Q CB 0.829 29.622 28.738 0.092 0.000 1.220 53 Q HN -0.006 8.389 8.270 0.207 0.000 0.427 54 I N 6.493 127.085 120.570 0.037 0.000 2.576 54 I HA -0.276 3.854 4.170 -0.066 0.000 0.288 54 I C -0.105 175.978 176.117 -0.058 0.000 1.126 54 I CA -0.129 61.121 61.300 -0.083 0.000 1.362 54 I CB -2.414 35.406 38.000 -0.302 0.000 1.419 54 I HN -0.295 7.963 8.210 0.080 0.000 0.533 55 I N 8.731 129.291 120.570 -0.017 0.000 2.339 55 I HA -0.225 3.942 4.170 -0.005 0.000 0.245 55 I C 0.355 176.456 176.117 -0.027 0.000 1.096 55 I CA 2.250 63.548 61.300 -0.003 0.000 1.408 55 I CB 0.656 38.676 38.000 0.033 0.000 1.092 55 I HN 0.663 8.775 8.210 0.010 0.104 0.423 56 N N -0.420 118.270 118.700 -0.018 0.000 2.352 56 N HA 0.146 4.843 4.740 -0.070 0.000 0.291 56 N C -2.130 173.308 175.510 -0.119 0.000 1.040 56 N CA -0.863 52.166 53.050 -0.035 0.000 0.864 56 N CB 2.680 41.199 38.487 0.053 0.000 1.440 56 N HN -0.189 8.204 8.380 0.021 0.000 0.483 57 N N 3.756 122.277 118.700 -0.298 0.000 2.599 57 N HA 0.204 4.436 4.740 -0.846 0.000 0.309 57 N C -0.225 175.117 175.510 -0.281 0.000 1.743 57 N CA -0.368 52.244 53.050 -0.730 0.000 0.918 57 N CB 0.483 38.191 38.487 -1.299 0.000 1.339 57 N HN 0.445 8.685 8.380 -0.232 0.000 0.493 58 T N 1.965 116.511 114.554 -0.013 0.000 2.732 58 T HA -0.236 4.119 4.350 0.009 0.000 0.261 58 T C 0.137 174.934 174.700 0.163 0.000 1.040 58 T CA 2.501 64.633 62.100 0.053 0.000 1.145 58 T CB 0.375 69.268 68.868 0.041 0.000 0.866 58 T HN -0.372 7.989 8.240 0.019 -0.110 0.427 59 E N 1.174 121.520 120.200 0.244 0.000 2.109 59 E HA 0.137 4.590 4.350 0.172 0.000 0.278 59 E C 0.310 177.097 176.600 0.312 0.000 0.954 59 E CA -1.189 55.344 56.400 0.222 0.000 0.779 59 E CB -0.172 29.597 29.700 0.115 0.000 1.093 59 E HN -0.272 8.236 8.360 0.245 0.000 0.401 60 G N 4.339 113.282 108.800 0.239 0.000 2.442 60 G HA2 -0.410 3.617 3.960 0.111 0.000 0.219 60 G HA3 -0.410 3.551 3.960 0.001 0.000 0.219 60 G C 0.181 174.777 174.900 -0.506 0.000 1.141 60 G CA 1.945 47.019 45.100 -0.043 0.000 0.763 60 G HN 0.744 9.157 8.290 0.205 0.000 0.554 61 D N -0.240 120.014 120.400 -0.244 0.000 2.204 61 D HA -0.257 4.147 4.640 -0.393 0.000 0.189 61 D C 0.021 175.922 176.300 -0.666 0.000 1.006 61 D CA 2.770 56.592 54.000 -0.297 0.000 0.855 61 D CB 0.154 41.014 40.800 0.101 0.000 0.946 61 D HN 0.136 8.446 8.370 -0.082 0.011 0.448 62 W N -4.461 116.627 121.300 -0.353 0.000 3.097 62 W HA 0.183 4.742 4.660 -0.418 -0.150 0.335 62 W C -0.949 175.483 176.519 -0.146 0.000 1.114 62 W CA -1.057 56.097 57.345 -0.317 0.000 1.231 62 W CB 2.879 32.216 29.460 -0.206 0.000 1.388 62 W HN -0.858 7.447 8.180 0.040 -0.100 0.485 63 W N 2.049 123.388 121.300 0.065 0.000 2.551 63 W HA 0.361 5.091 4.660 0.014 -0.062 0.330 63 W C -0.908 175.685 176.519 0.123 0.000 1.063 63 W CA -3.226 54.124 57.345 0.008 0.000 1.222 63 W CB 2.350 31.713 29.460 -0.162 0.000 1.349 63 W HN 1.118 9.176 8.180 -0.031 0.104 0.536 64 E N 2.874 123.314 120.200 0.400 0.000 2.152 64 E HA 0.687 5.528 4.350 0.414 -0.243 0.285 64 E C -1.489 175.197 176.600 0.144 0.000 1.043 64 E CA -0.977 55.630 56.400 0.344 0.000 0.839 64 E CB 1.859 31.784 29.700 0.375 0.000 1.069 64 E HN 0.262 8.824 8.360 0.338 0.000 0.399 65 A N 5.416 128.291 122.820 0.091 0.000 2.479 65 A HA 0.820 5.418 4.320 0.070 -0.236 0.296 65 A C -2.551 175.095 177.584 0.103 0.000 1.121 65 A CA -1.892 50.193 52.037 0.079 0.000 0.743 65 A CB 4.535 23.580 19.000 0.076 0.000 1.323 65 A HN -0.028 8.170 8.150 0.081 0.000 0.415 66 R N 0.200 120.787 120.500 0.147 0.000 2.358 66 R HA 0.598 5.183 4.340 0.143 -0.159 0.309 66 R C 0.023 176.458 176.300 0.224 0.000 1.026 66 R CA -1.669 54.523 56.100 0.153 0.000 0.909 66 R CB 2.248 32.602 30.300 0.090 0.000 1.153 66 R HN 0.282 8.533 8.270 0.145 0.106 0.515 67 S N 7.709 123.624 115.700 0.358 0.000 2.571 67 S HA -0.267 4.499 4.470 0.264 -0.138 0.298 67 S C 0.321 174.968 174.600 0.079 0.000 1.280 67 S CA 1.918 60.292 58.200 0.289 0.000 1.052 67 S CB 0.334 63.740 63.200 0.343 0.000 0.799 67 S HN 0.235 8.773 8.310 0.380 0.000 0.501 68 I N 2.955 123.502 120.570 -0.038 0.000 3.035 68 I HA -0.117 4.071 4.170 0.029 0.000 0.271 68 I C 0.624 176.735 176.117 -0.011 0.000 1.190 68 I CA 1.736 63.031 61.300 -0.008 0.000 1.472 68 I CB -0.121 37.874 38.000 -0.008 0.000 1.116 68 I HN -0.068 8.036 8.210 -0.176 0.000 0.443 69 A N -0.620 122.168 122.820 -0.053 0.000 1.831 69 A HA -0.093 4.223 4.320 -0.007 0.000 0.213 69 A C 1.243 178.835 177.584 0.013 0.000 1.223 69 A CA 2.087 54.110 52.037 -0.023 0.000 0.604 69 A CB 0.424 19.395 19.000 -0.049 0.000 0.878 69 A HN 0.208 8.281 8.150 -0.127 0.000 0.450 70 T N -2.718 111.856 114.554 0.032 0.000 2.942 70 T HA -0.188 4.188 4.350 0.044 0.000 0.265 70 T C 1.464 176.199 174.700 0.057 0.000 1.062 70 T CA 1.077 63.211 62.100 0.056 0.000 1.139 70 T CB 0.279 69.201 68.868 0.089 0.000 0.883 70 T HN -0.167 8.088 8.240 0.025 0.000 0.468 71 G N -1.096 107.746 108.800 0.069 0.000 2.131 71 G HA2 -0.395 3.814 3.960 0.066 0.000 0.223 71 G HA3 -0.395 3.595 3.960 0.049 0.000 0.223 71 G C -0.397 174.551 174.900 0.081 0.000 0.990 71 G CA -0.463 44.676 45.100 0.066 0.000 0.671 71 G HN -0.149 8.187 8.290 0.076 0.000 0.521 72 K N -0.138 120.333 120.400 0.118 0.000 2.118 72 K HA 0.028 4.391 4.320 0.072 0.000 0.240 72 K C -1.555 175.110 176.600 0.109 0.000 1.035 72 K CA -0.199 56.155 56.287 0.111 0.000 0.899 72 K CB 1.297 33.884 32.500 0.145 0.000 1.085 72 K HN -0.640 7.662 8.250 0.145 0.035 0.498 73 S N -3.664 112.069 115.700 0.056 0.000 2.543 73 S HA 0.799 5.501 4.470 0.048 -0.203 0.273 73 S C -1.025 173.525 174.600 -0.083 0.000 1.152 73 S CA -1.181 57.024 58.200 0.009 0.000 0.910 73 S CB 3.732 66.927 63.200 -0.008 0.000 1.105 73 S HN -0.074 8.259 8.310 0.039 0.000 0.465 74 G N 1.472 110.178 108.800 -0.156 0.000 2.586 74 G HA2 0.148 3.772 3.960 -0.612 0.000 0.105 74 G HA3 0.148 3.953 3.960 -0.220 0.023 0.105 74 G C -3.350 171.286 174.900 -0.441 0.000 1.129 74 G CA 0.966 45.838 45.100 -0.381 0.000 1.127 74 G HN 0.111 8.346 8.290 -0.091 0.000 0.532 75 Y N -1.399 118.961 120.300 0.099 0.000 2.373 75 Y HA 0.683 5.499 4.550 0.135 -0.185 0.336 75 Y C -0.437 175.631 175.900 0.280 0.000 0.979 75 Y CA -2.138 56.056 58.100 0.156 0.000 1.080 75 Y CB 2.779 41.300 38.460 0.102 0.000 1.190 75 Y HN -0.665 7.575 8.280 -0.023 0.026 0.446 76 I N -3.516 117.242 120.570 0.314 0.000 2.608 76 I HA 0.678 5.010 4.170 0.269 0.000 0.295 76 I C -2.359 173.589 176.117 -0.282 0.000 1.049 76 I CA -4.092 57.216 61.300 0.014 0.000 1.063 76 I CB 3.278 40.947 38.000 -0.553 0.000 1.248 76 I HN 1.115 9.384 8.210 0.277 0.107 0.424 77 P HA 0.489 4.294 4.420 -1.402 -0.226 0.271 77 P C 0.804 177.653 177.300 -0.752 0.000 1.233 77 P CA -0.765 61.661 63.100 -1.123 0.000 0.764 77 P CB 0.267 31.131 31.700 -1.393 0.000 0.825 78 S N 4.184 119.299 115.700 -0.975 0.000 2.595 78 S HA -0.241 3.831 4.470 -0.662 0.000 0.235 78 S C 0.381 174.735 174.600 -0.410 0.000 0.974 78 S CA 1.935 59.557 58.200 -0.962 0.000 0.942 78 S CB -0.373 61.477 63.200 -2.251 0.000 0.766 78 S HN -0.051 7.547 8.310 -1.187 0.000 0.536 79 N N -1.871 116.640 118.700 -0.315 0.000 2.336 79 N HA 0.032 4.750 4.740 -0.036 0.000 0.189 79 N C -0.523 175.161 175.510 0.291 0.000 1.113 79 N CA 1.344 54.373 53.050 -0.034 0.000 0.858 79 N CB -0.168 38.276 38.487 -0.072 0.000 0.970 79 N HN 0.148 8.136 8.380 -0.492 0.097 0.471 80 Y N -2.669 117.611 120.300 -0.035 0.000 2.589 80 Y HA 0.099 5.032 4.550 0.638 0.000 0.271 80 Y C -0.870 175.060 175.900 0.051 0.000 1.107 80 Y CA 0.325 58.569 58.100 0.240 0.000 1.273 80 Y CB 2.465 41.088 38.460 0.271 0.000 1.266 80 Y HN -0.347 7.807 8.280 0.079 0.173 0.504 81 V N -3.666 116.303 119.914 0.093 0.000 2.532 81 V HA 0.777 5.071 4.120 0.037 -0.152 0.295 81 V C -0.956 175.311 176.094 0.287 0.000 1.041 81 V CA -2.023 60.335 62.300 0.098 0.000 0.926 81 V CB 2.035 33.868 31.823 0.018 0.000 0.992 81 V HN -0.679 7.521 8.190 0.016 0.000 0.457 82 V N -2.440 117.613 119.914 0.232 0.000 2.962 82 V HA 0.662 4.957 4.120 0.292 0.000 0.313 82 V C -2.666 173.223 176.094 -0.342 0.000 1.099 82 V CA -4.617 57.751 62.300 0.113 0.000 0.971 82 V CB 2.963 34.835 31.823 0.081 0.000 1.028 82 V HN 0.725 8.992 8.190 0.128 0.000 0.430 83 P HA 0.344 4.033 4.420 -1.614 -0.238 0.271 83 P C -0.398 176.672 177.300 -0.384 0.000 1.220 83 P CA -1.014 61.404 63.100 -1.138 0.000 0.768 83 P CB 0.467 31.576 31.700 -0.985 0.000 0.848 84 A N 2.324 124.988 122.820 -0.260 0.000 2.225 84 A HA -0.285 4.042 4.320 0.012 0.000 0.215 84 A C 0.298 177.818 177.584 -0.107 0.000 1.164 84 A CA 1.881 53.861 52.037 -0.095 0.000 0.710 84 A CB -0.113 18.836 19.000 -0.084 0.000 0.780 84 A HN -0.015 7.947 8.150 -0.314 0.000 0.473 85 D N -2.513 117.805 120.400 -0.137 0.000 2.338 85 D HA -0.067 4.523 4.640 -0.084 0.000 0.224 85 D C 1.133 177.400 176.300 -0.055 0.000 0.967 85 D CA 1.045 54.989 54.000 -0.092 0.000 0.896 85 D CB 0.507 41.254 40.800 -0.088 0.000 1.028 85 D HN 0.052 8.197 8.370 -0.212 0.097 0.493 86 S N -0.816 114.843 115.700 -0.069 0.000 2.561 86 S HA 0.091 4.566 4.470 0.007 0.000 0.245 86 S C -0.384 174.229 174.600 0.021 0.000 1.001 86 S CA -0.598 57.593 58.200 -0.015 0.000 1.002 86 S CB 0.880 64.073 63.200 -0.011 0.000 0.805 86 S HN -0.696 7.532 8.310 -0.136 0.000 0.458 87 I N 1.761 122.356 120.570 0.043 0.000 3.311 87 I HA -0.355 3.930 4.170 0.137 -0.032 0.304 87 I C 1.344 177.545 176.117 0.140 0.000 1.245 87 I CA 0.817 62.200 61.300 0.138 0.000 1.369 87 I CB -0.468 37.671 38.000 0.232 0.000 1.433 87 I HN -0.644 7.492 8.210 0.014 0.082 0.525 88 Q N 6.080 125.957 119.800 0.128 0.000 2.378 88 Q HA -0.209 4.183 4.340 0.087 0.000 0.205 88 Q C -0.422 175.650 176.000 0.120 0.000 0.954 88 Q CA 1.782 57.650 55.803 0.108 0.000 0.901 88 Q CB 0.217 29.015 28.738 0.099 0.000 0.981 88 Q HN 0.256 8.600 8.270 0.125 0.000 0.483 89 A N -1.569 121.362 122.820 0.185 0.000 2.631 89 A HA 0.383 4.780 4.320 0.128 0.000 0.294 89 A C -0.276 177.421 177.584 0.190 0.000 1.156 89 A CA -1.379 50.783 52.037 0.208 0.000 0.963 89 A CB -0.076 19.075 19.000 0.252 0.000 1.202 89 A HN -0.042 8.206 8.150 0.233 0.042 0.523 90 E N -0.579 119.655 120.200 0.058 0.000 2.236 90 E HA -0.536 3.495 4.350 -0.532 0.000 0.205 90 E C 1.256 177.489 176.600 -0.611 0.000 1.028 90 E CA 3.282 59.501 56.400 -0.302 0.000 0.827 90 E CB -1.140 28.632 29.700 0.120 0.000 0.735 90 E HN -0.420 7.953 8.360 0.134 0.067 0.470 91 E N 1.034 121.128 120.200 -0.177 0.000 2.236 91 E HA -0.427 3.831 4.350 -0.153 0.000 0.205 91 E C 2.230 178.748 176.600 -0.138 0.000 1.028 91 E CA 2.312 58.628 56.400 -0.141 0.000 0.827 91 E CB -1.026 28.640 29.700 -0.057 0.000 0.735 91 E HN 0.237 8.511 8.360 -0.067 0.046 0.470 92 W N -0.828 120.465 121.300 -0.011 0.000 2.355 92 W HA -0.328 4.337 4.660 0.009 0.000 0.309 92 W C 1.893 178.429 176.519 0.028 0.000 1.206 92 W CA 2.356 59.707 57.345 0.009 0.000 1.284 92 W CB -0.859 28.608 29.460 0.011 0.000 1.145 92 W HN 0.589 8.617 8.180 -0.017 0.142 0.502 93 Y N 0.186 119.797 120.300 -1.149 0.000 2.365 93 Y HA -0.067 4.450 4.550 -0.319 -0.158 0.293 93 Y C 1.665 177.234 175.900 -0.552 0.000 1.119 93 Y CA 0.298 57.703 58.100 -1.159 0.000 1.203 93 Y CB -1.257 35.782 38.460 -2.367 0.000 1.026 93 Y HN -0.150 6.658 8.280 -2.288 0.099 0.549 94 F N -0.317 118.872 119.950 -1.269 0.000 2.102 94 F HA -0.365 3.740 4.527 -0.704 0.000 0.298 94 F C 1.683 177.299 175.800 -0.306 0.000 1.105 94 F CA 3.588 61.101 58.000 -0.813 0.000 1.239 94 F CB 0.068 38.590 39.000 -0.798 0.000 0.991 94 F HN 0.017 7.291 8.300 -1.408 0.182 0.474 95 G N -4.148 104.630 108.800 -0.036 0.000 2.556 95 G HA2 0.007 3.980 3.960 0.023 0.000 0.209 95 G HA3 0.007 3.975 3.960 0.013 0.000 0.209 95 G C -0.782 174.147 174.900 0.049 0.000 1.159 95 G CA 0.122 45.232 45.100 0.015 0.000 0.828 95 G HN -0.302 7.937 8.290 -0.085 0.000 0.553 96 K N 3.652 124.107 120.400 0.090 0.000 2.291 96 K HA 0.281 4.669 4.320 0.112 0.000 0.242 96 K C 0.372 177.107 176.600 0.225 0.000 1.098 96 K CA -1.671 54.707 56.287 0.152 0.000 1.036 96 K CB -0.688 31.923 32.500 0.186 0.000 1.655 96 K HN -0.333 7.881 8.250 0.083 0.085 0.432 97 M N 2.012 121.707 119.600 0.159 0.000 2.629 97 M HA -0.170 4.537 4.480 0.231 -0.089 0.257 97 M C 0.926 177.349 176.300 0.205 0.000 1.071 97 M CA 1.877 57.287 55.300 0.183 0.000 1.077 97 M CB 0.045 32.706 32.600 0.103 0.000 1.423 97 M HN -0.123 8.233 8.290 0.110 0.000 0.508 98 G N 1.235 110.140 108.800 0.176 0.000 2.952 98 G HA2 -0.468 3.555 3.960 0.106 0.000 0.346 98 G HA3 -0.468 3.578 3.960 0.144 0.000 0.346 98 G C -0.496 174.459 174.900 0.092 0.000 1.191 98 G CA 1.175 46.353 45.100 0.130 0.000 0.961 98 G HN 0.287 8.586 8.290 0.166 0.090 0.588 99 R N 2.296 122.849 120.500 0.088 0.000 2.522 99 R HA 0.346 4.719 4.340 0.055 0.000 0.283 99 R C -2.156 174.178 176.300 0.058 0.000 1.074 99 R CA -0.612 55.525 56.100 0.060 0.000 0.925 99 R CB 1.450 31.775 30.300 0.043 0.000 1.205 99 R HN -0.196 8.139 8.270 0.107 0.000 0.436 100 K N 1.582 122.009 120.400 0.046 0.000 2.711 100 K HA 0.130 4.470 4.320 0.033 0.000 0.294 100 K C -1.798 174.817 176.600 0.025 0.000 1.037 100 K CA -0.473 55.834 56.287 0.034 0.000 0.858 100 K CB 1.428 33.948 32.500 0.033 0.000 1.521 100 K HN -0.016 8.259 8.250 0.042 0.000 0.386 101 D N -0.094 120.317 120.400 0.019 0.000 2.272 101 D HA 0.208 4.858 4.640 0.017 0.000 0.247 101 D C -0.666 175.638 176.300 0.006 0.000 0.990 101 D CA -0.438 53.572 54.000 0.016 0.000 0.931 101 D CB 1.248 42.062 40.800 0.023 0.000 1.195 101 D HN -0.002 8.380 8.370 0.020 0.000 0.477 102 A N 0.036 122.859 122.820 0.005 0.000 2.363 102 A HA 0.020 4.334 4.320 -0.010 0.000 0.270 102 A C 0.435 178.018 177.584 -0.002 0.000 1.121 102 A CA 0.095 52.131 52.037 -0.002 0.000 0.800 102 A CB 0.700 19.700 19.000 0.000 0.000 1.052 102 A HN 0.043 8.198 8.150 0.008 0.000 0.493 103 E N 2.953 123.147 120.200 -0.010 0.000 1.802 103 E HA -0.025 4.327 4.350 0.002 0.000 0.265 103 E C -1.023 175.575 176.600 -0.004 0.000 1.168 103 E CA -0.909 55.487 56.400 -0.007 0.000 1.033 103 E CB -1.056 28.633 29.700 -0.018 0.000 1.095 103 E HN 0.352 8.701 8.360 -0.018 0.000 0.436 104 S N 3.683 119.384 115.700 0.001 0.000 2.465 104 S HA 0.206 4.676 4.470 -0.001 0.000 0.279 104 S C 0.033 174.633 174.600 0.001 0.000 1.201 104 S CA -0.138 58.062 58.200 0.001 0.000 1.053 104 S CB 0.590 63.791 63.200 0.002 0.000 0.953 104 S HN -0.311 7.975 8.310 0.004 0.026 0.488 105 G N 5.072 113.872 108.800 -0.000 0.000 2.733 105 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.223 105 G HA3 -0.064 3.896 3.960 0.001 0.000 0.223 105 G C -1.866 173.033 174.900 -0.001 0.000 3.546 105 G CA 0.244 45.344 45.100 -0.000 0.000 0.654 105 G HN 0.124 8.414 8.290 -0.001 0.000 0.432 106 P HA 0.050 4.468 4.420 -0.003 0.000 0.223 106 P C 0.411 177.710 177.300 -0.002 0.000 1.151 106 P CA 0.327 63.426 63.100 -0.002 0.000 0.787 106 P CB 0.676 32.375 31.700 -0.002 0.000 0.788 107 S N -1.191 114.509 115.700 -0.001 0.000 2.359 107 S HA -0.207 4.262 4.470 -0.001 0.000 0.222 107 S C 0.392 174.992 174.600 -0.001 0.000 1.038 107 S CA 1.253 59.453 58.200 -0.001 0.000 1.051 107 S CB -0.155 63.044 63.200 -0.001 0.000 0.944 107 S HN -0.253 8.017 8.310 -0.001 0.040 0.433 108 S N 2.807 118.507 115.700 -0.001 0.000 2.887 108 S HA -0.089 4.381 4.470 0.000 0.000 0.337 108 S C 0.356 174.955 174.600 -0.002 0.000 1.209 108 S CA 0.761 58.960 58.200 -0.000 0.000 1.186 108 S CB 0.565 63.765 63.200 0.001 0.000 0.925 108 S HN -0.136 8.174 8.310 -0.000 0.000 0.522 109 G N 0.000 108.799 108.800 -0.001 0.000 5.446 109 G HA2 0.000 nan 3.960 nan 0.000 0.244 109 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 109 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 109 G HN 0.000 8.289 8.290 -0.001 0.000 0.925