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 2e6p_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGPVH ILSPQDKVSL TFTTSERVVL TCELSRVDFP ATWYKDGQKV DATA SEQUENCE EESELLVVKM DGRKHRLILP EAKVQDSGEF ECRTEGVSAF FGVTVQDPSG DATA SEQUENCE PSSG 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 3.963 3.960 0.006 0.000 0.244 1 G C 0.000 174.904 174.900 0.006 0.000 0.946 1 G CA 0.000 45.104 45.100 0.006 0.000 0.502 2 S N 0.724 116.427 115.700 0.006 0.000 3.682 2 S HA -0.072 4.402 4.470 0.006 0.000 0.354 2 S C -0.768 173.837 174.600 0.007 0.000 1.034 2 S CA -0.073 58.131 58.200 0.006 0.000 1.084 2 S CB 0.092 63.296 63.200 0.006 0.000 0.903 2 S HN -0.175 8.138 8.310 0.006 0.000 0.470 3 S N -0.015 115.689 115.700 0.007 0.000 2.747 3 S HA 0.096 4.571 4.470 0.007 0.000 0.300 3 S C 0.335 174.940 174.600 0.008 0.000 1.121 3 S CA 0.002 58.207 58.200 0.007 0.000 0.995 3 S CB 1.273 64.477 63.200 0.008 0.000 1.113 3 S HN -0.408 7.906 8.310 0.007 0.000 0.547 4 G N 0.917 109.722 108.800 0.009 0.000 2.511 4 G HA2 -0.153 3.812 3.960 0.008 0.000 0.205 4 G HA3 -0.153 3.812 3.960 0.008 0.000 0.205 4 G C -1.112 173.794 174.900 0.011 0.000 1.098 4 G CA -0.450 44.655 45.100 0.009 0.000 0.812 4 G HN 0.019 8.314 8.290 0.009 0.000 0.497 5 S N -1.090 114.617 115.700 0.012 0.000 2.537 5 S HA 0.489 4.971 4.470 0.022 0.000 0.301 5 S C -0.047 174.562 174.600 0.016 0.000 1.092 5 S CA -0.520 57.691 58.200 0.018 0.000 1.048 5 S CB 2.606 65.817 63.200 0.018 0.000 1.053 5 S HN -0.408 7.908 8.310 0.010 0.000 0.501 6 S N 2.469 118.181 115.700 0.020 0.000 2.355 6 S HA 0.076 4.553 4.470 0.011 0.000 0.216 6 S C 0.618 175.229 174.600 0.018 0.000 1.037 6 S CA 0.439 58.648 58.200 0.015 0.000 0.955 6 S CB 0.239 63.445 63.200 0.010 0.000 0.877 6 S HN 0.243 8.569 8.310 0.026 0.000 0.488 7 G N 1.035 109.854 108.800 0.032 0.000 2.444 7 G HA2 0.102 4.071 3.960 0.015 0.000 0.268 7 G HA3 0.102 4.094 3.960 0.055 0.000 0.268 7 G C -1.516 173.383 174.900 -0.001 0.000 1.203 7 G CA -1.584 43.533 45.100 0.028 0.000 0.835 7 G HN -0.390 7.927 8.290 0.045 0.000 0.543 8 P HA -0.068 4.325 4.420 -0.045 0.000 0.214 8 P C -1.460 175.712 177.300 -0.213 0.000 1.162 8 P CA 0.754 63.811 63.100 -0.073 0.000 0.874 8 P CB 0.980 32.666 31.700 -0.024 0.000 0.784 9 V N -3.566 116.191 119.914 -0.262 0.000 2.752 9 V HA 0.617 4.438 4.120 -0.499 0.000 0.302 9 V C -2.810 173.123 176.094 -0.269 0.000 1.133 9 V CA -2.134 59.905 62.300 -0.435 0.000 0.919 9 V CB 1.817 33.169 31.823 -0.784 0.000 1.026 9 V HN -0.560 7.533 8.190 -0.162 0.000 0.429 10 H N 4.662 123.630 119.070 -0.170 0.000 2.600 10 H HA 0.478 4.959 4.556 -0.125 0.000 0.357 10 H C -1.765 173.498 175.328 -0.108 0.000 1.106 10 H CA -2.363 53.612 56.048 -0.123 0.000 1.193 10 H CB 2.489 32.198 29.762 -0.088 0.000 1.594 10 H HN 0.441 8.231 8.280 -0.817 0.000 0.526 11 I N 1.425 122.031 120.570 0.059 0.000 2.692 11 I HA -0.279 4.004 4.170 -0.005 -0.116 0.284 11 I C 0.311 176.490 176.117 0.104 0.000 1.159 11 I CA 1.011 62.329 61.300 0.030 0.000 1.423 11 I CB 0.575 38.557 38.000 -0.030 0.000 1.380 11 I HN 0.339 8.568 8.210 0.033 0.000 0.580 12 L N 4.507 125.783 121.223 0.088 0.000 2.500 12 L HA 0.270 4.668 4.340 0.097 0.000 0.219 12 L C 0.001 176.907 176.870 0.060 0.000 1.057 12 L CA -0.073 54.820 54.840 0.089 0.000 0.854 12 L CB 0.884 42.998 42.059 0.091 0.000 1.078 12 L HN -0.288 7.981 8.230 0.064 0.000 0.480 13 S N -2.969 112.775 115.700 0.073 0.000 2.535 13 S HA 0.378 4.882 4.470 0.057 0.000 0.272 13 S C -2.816 171.872 174.600 0.148 0.000 1.149 13 S CA -1.915 56.338 58.200 0.088 0.000 0.888 13 S CB 2.495 65.755 63.200 0.099 0.000 1.110 13 S HN -0.768 7.591 8.310 0.081 0.000 0.463 14 P HA 0.093 4.560 4.420 0.078 0.000 0.275 14 P C -0.753 176.538 177.300 -0.014 0.000 1.270 14 P CA -0.220 62.906 63.100 0.043 0.000 0.791 14 P CB 0.958 32.646 31.700 -0.021 0.000 1.089 15 Q N -2.052 117.741 119.800 -0.012 0.000 2.297 15 Q HA -0.058 4.268 4.340 -0.023 0.000 0.203 15 Q C -0.615 175.365 176.000 -0.033 0.000 0.931 15 Q CA 1.473 57.264 55.803 -0.020 0.000 0.885 15 Q CB 0.514 29.249 28.738 -0.006 0.000 0.991 15 Q HN 0.274 8.545 8.270 0.003 0.000 0.498 16 D N -3.252 117.130 120.400 -0.030 0.000 2.652 16 D HA 0.071 4.708 4.640 -0.006 0.000 0.285 16 D C -1.786 174.503 176.300 -0.018 0.000 1.173 16 D CA -1.261 52.732 54.000 -0.012 0.000 0.981 16 D CB 0.434 41.239 40.800 0.007 0.000 1.440 16 D HN -0.655 7.699 8.370 -0.026 0.000 0.485 17 K N -0.288 120.136 120.400 0.040 0.000 2.511 17 K HA -0.208 4.154 4.320 0.070 0.000 0.280 17 K C -0.011 176.599 176.600 0.018 0.000 1.008 17 K CA 0.759 57.079 56.287 0.055 0.000 1.050 17 K CB 0.231 32.774 32.500 0.072 0.000 0.889 17 K HN 0.067 8.355 8.250 0.063 0.000 0.484 18 V N 2.537 122.456 119.914 0.008 0.000 3.096 18 V HA 0.306 4.455 4.120 0.048 0.000 0.319 18 V C -1.211 174.943 176.094 0.099 0.000 1.103 18 V CA -2.512 59.821 62.300 0.055 0.000 1.016 18 V CB 2.921 34.800 31.823 0.094 0.000 1.090 18 V HN -0.160 8.015 8.190 -0.025 0.000 0.449 19 S N -0.385 115.374 115.700 0.099 0.000 2.571 19 S HA 0.307 4.849 4.470 0.120 0.000 0.284 19 S C -1.258 173.388 174.600 0.075 0.000 1.128 19 S CA -0.414 57.840 58.200 0.091 0.000 0.970 19 S CB 0.844 64.075 63.200 0.051 0.000 1.039 19 S HN -0.072 8.291 8.310 0.088 0.000 0.485 20 L N 6.036 127.311 121.223 0.088 0.000 2.393 20 L HA 0.433 4.719 4.340 -0.091 0.000 0.260 20 L C -1.613 175.222 176.870 -0.058 0.000 1.002 20 L CA -0.394 54.446 54.840 -0.001 0.000 0.818 20 L CB 3.870 46.025 42.059 0.159 0.000 1.369 20 L HN 0.733 8.933 8.230 0.127 0.106 0.412 21 T N 0.417 114.765 114.554 -0.342 0.000 2.921 21 T HA 0.309 4.786 4.350 -0.016 -0.137 0.297 21 T C -1.197 173.171 174.700 -0.554 0.000 1.013 21 T CA -0.255 61.699 62.100 -0.245 0.000 0.990 21 T CB 2.078 70.865 68.868 -0.136 0.000 1.023 21 T HN -0.164 7.748 8.240 -0.546 0.000 0.447 22 F N 5.020 124.969 119.950 -0.002 0.000 2.664 22 F HA 0.367 4.888 4.527 -0.010 0.000 0.329 22 F C -1.602 174.196 175.800 -0.004 0.000 1.090 22 F CA -1.880 56.114 58.000 -0.010 0.000 0.978 22 F CB 4.960 43.944 39.000 -0.026 0.000 1.378 22 F HN 0.944 9.265 8.300 0.217 0.109 0.495 23 T N 1.252 115.926 114.554 0.201 0.000 2.855 23 T HA 0.574 5.196 4.350 0.089 -0.219 0.281 23 T C 0.444 175.197 174.700 0.089 0.000 1.007 23 T CA -0.857 61.307 62.100 0.106 0.000 1.009 23 T CB 1.943 70.851 68.868 0.066 0.000 0.983 23 T HN 0.153 8.544 8.240 0.251 0.000 0.455 24 T N 4.368 118.958 114.554 0.060 0.000 2.934 24 T HA -0.293 4.323 4.350 0.038 -0.244 0.321 24 T C 0.991 175.707 174.700 0.027 0.000 1.080 24 T CA 2.451 64.574 62.100 0.039 0.000 1.132 24 T CB 0.497 69.384 68.868 0.030 0.000 1.039 24 T HN -0.336 7.938 8.240 0.057 0.000 0.543 25 S N 0.991 116.698 115.700 0.012 0.000 3.812 25 S HA -0.432 4.034 4.470 -0.006 0.000 0.341 25 S C -1.160 173.442 174.600 0.003 0.000 1.057 25 S CA 0.992 59.194 58.200 0.003 0.000 1.015 25 S CB -0.625 62.580 63.200 0.007 0.000 0.893 25 S HN 0.494 8.809 8.310 0.008 0.000 0.476 26 E N -1.248 118.950 120.200 -0.003 0.000 2.423 26 E HA 0.226 4.576 4.350 0.001 0.000 0.269 26 E C -1.629 174.932 176.600 -0.065 0.000 0.948 26 E CA -1.756 54.642 56.400 -0.002 0.000 0.802 26 E CB 3.878 33.614 29.700 0.061 0.000 1.339 26 E HN -0.509 7.845 8.360 -0.010 0.000 0.445 27 R N 1.563 122.018 120.500 -0.075 0.000 2.265 27 R HA 0.604 5.065 4.340 -0.168 -0.222 0.319 27 R C -0.784 175.325 176.300 -0.318 0.000 1.006 27 R CA -0.779 55.228 56.100 -0.154 0.000 0.880 27 R CB 1.281 31.522 30.300 -0.098 0.000 1.077 27 R HN 0.201 8.457 8.270 -0.023 0.000 0.454 28 V N 7.854 127.476 119.914 -0.488 0.000 2.376 28 V HA 0.189 3.592 4.120 -1.196 0.000 0.287 28 V C -2.101 173.649 176.094 -0.574 0.000 1.015 28 V CA -0.796 60.975 62.300 -0.881 0.000 0.834 28 V CB 1.673 32.821 31.823 -1.125 0.000 1.001 28 V HN 0.102 8.069 8.190 -0.372 0.000 0.428 29 V N 7.823 127.477 119.914 -0.432 0.000 2.443 29 V HA 0.554 4.709 4.120 -0.368 -0.257 0.293 29 V C -0.647 175.292 176.094 -0.259 0.000 1.021 29 V CA -2.359 59.755 62.300 -0.310 0.000 0.848 29 V CB 1.822 33.532 31.823 -0.188 0.000 0.998 29 V HN 0.037 7.993 8.190 -0.390 0.000 0.424 30 L N 8.640 129.644 121.223 -0.364 0.000 2.642 30 L HA 0.361 4.563 4.340 -0.229 0.000 0.229 30 L C -0.998 175.727 176.870 -0.241 0.000 1.179 30 L CA -0.255 54.370 54.840 -0.358 0.000 0.834 30 L CB 1.302 42.979 42.059 -0.637 0.000 1.515 30 L HN 0.514 8.464 8.230 -0.466 0.000 0.512 31 T N -0.821 113.580 114.554 -0.256 0.000 2.982 31 T HA 0.221 4.569 4.350 -0.003 0.000 0.321 31 T C -1.869 172.873 174.700 0.070 0.000 1.229 31 T CA -0.407 61.671 62.100 -0.037 0.000 1.044 31 T CB 1.924 70.823 68.868 0.052 0.000 1.184 31 T HN -0.117 7.825 8.240 -0.496 0.000 0.477 32 C N 4.919 124.334 119.300 0.191 0.000 3.006 32 C HA 0.310 5.169 4.460 0.392 -0.163 0.359 32 C C -2.402 172.719 174.990 0.219 0.000 1.103 32 C CA -0.786 58.413 59.018 0.302 0.000 1.286 32 C CB 3.441 31.389 27.740 0.348 0.000 1.694 32 C HN 0.592 8.921 8.230 0.166 0.000 0.511 33 E N 6.273 126.579 120.200 0.176 0.000 2.244 33 E HA 0.589 5.145 4.350 0.138 -0.123 0.266 33 E C -1.663 174.988 176.600 0.085 0.000 0.914 33 E CA -2.218 54.257 56.400 0.125 0.000 0.794 33 E CB 3.767 33.524 29.700 0.096 0.000 1.210 33 E HN 0.554 9.026 8.360 0.187 0.000 0.414 34 L N 1.511 122.768 121.223 0.058 0.000 2.250 34 L HA 0.396 4.705 4.340 -0.051 0.000 0.252 34 L C -0.921 175.892 176.870 -0.095 0.000 1.054 34 L CA -1.117 53.705 54.840 -0.030 0.000 0.856 34 L CB 3.448 45.490 42.059 -0.028 0.000 1.443 34 L HN -0.329 7.850 8.230 0.075 0.096 0.427 35 S N -1.089 114.461 115.700 -0.250 0.000 2.575 35 S HA -0.056 4.291 4.470 -0.206 0.000 0.237 35 S C -0.814 173.614 174.600 -0.287 0.000 0.975 35 S CA 0.050 58.046 58.200 -0.340 0.000 0.960 35 S CB 0.539 63.239 63.200 -0.834 0.000 0.822 35 S HN 0.089 8.213 8.310 -0.311 0.000 0.472 36 R N 0.121 120.486 120.500 -0.225 0.000 2.533 36 R HA 0.114 4.386 4.340 -0.114 0.000 0.288 36 R C -1.996 174.319 176.300 0.024 0.000 1.039 36 R CA -1.014 54.993 56.100 -0.155 0.000 0.909 36 R CB 3.514 33.575 30.300 -0.399 0.000 1.195 36 R HN -0.467 7.614 8.270 -0.188 0.077 0.438 37 V N 3.949 123.899 119.914 0.060 0.000 2.649 37 V HA -0.101 4.169 4.120 0.093 -0.095 0.292 37 V C -0.035 176.148 176.094 0.148 0.000 1.055 37 V CA 0.097 62.452 62.300 0.091 0.000 1.023 37 V CB 0.589 32.442 31.823 0.050 0.000 0.992 37 V HN 0.176 8.385 8.190 0.032 0.000 0.480 38 D N -0.806 119.679 120.400 0.141 0.000 2.699 38 D HA -0.412 4.292 4.640 0.106 0.000 0.239 38 D C -1.446 174.964 176.300 0.182 0.000 1.136 38 D CA 1.431 55.508 54.000 0.128 0.000 0.668 38 D CB -1.339 39.505 40.800 0.073 0.000 1.060 38 D HN 0.184 8.622 8.370 0.114 0.000 0.429 39 F N 0.524 120.530 119.950 0.094 0.000 2.450 39 F HA 0.287 4.830 4.527 0.027 0.000 0.332 39 F C -2.007 173.828 175.800 0.059 0.000 1.093 39 F CA -2.686 55.347 58.000 0.054 0.000 1.003 39 F CB 2.722 41.732 39.000 0.017 0.000 1.151 39 F HN -0.423 8.115 8.300 0.396 0.000 0.474 40 P HA 0.097 4.492 4.420 -0.042 0.000 0.272 40 P C -2.267 174.981 177.300 -0.088 0.000 1.240 40 P CA -0.444 62.559 63.100 -0.161 0.000 0.791 40 P CB 1.049 32.578 31.700 -0.284 0.000 0.978 41 A N -1.453 121.307 122.820 -0.100 0.000 2.583 41 A HA 0.374 4.723 4.320 -0.118 -0.100 0.292 41 A C -1.911 175.582 177.584 -0.152 0.000 1.045 41 A CA -0.182 51.752 52.037 -0.173 0.000 0.672 41 A CB 3.204 21.955 19.000 -0.415 0.000 1.283 41 A HN -0.178 7.936 8.150 -0.060 0.000 0.419 42 T N 3.071 117.509 114.554 -0.193 0.000 2.879 42 T HA 0.351 4.616 4.350 -0.142 0.000 0.290 42 T C -1.195 173.277 174.700 -0.382 0.000 0.993 42 T CA -0.385 61.572 62.100 -0.237 0.000 0.975 42 T CB 2.653 71.375 68.868 -0.243 0.000 0.981 42 T HN 0.369 8.392 8.240 -0.177 0.110 0.439 43 W N 5.548 126.678 121.300 -0.284 0.000 2.218 43 W HA 0.128 4.997 4.660 -0.023 -0.222 0.326 43 W C -0.570 175.683 176.519 -0.444 0.000 1.276 43 W CA -0.118 57.113 57.345 -0.189 0.000 1.210 43 W CB 1.221 30.654 29.460 -0.045 0.000 1.143 43 W HN 0.398 8.626 8.180 0.081 0.000 0.563 44 Y N 0.745 121.177 120.300 0.219 0.000 2.406 44 Y HA 0.163 4.833 4.550 0.033 -0.100 0.340 44 Y C -1.513 174.344 175.900 -0.071 0.000 0.975 44 Y CA -0.913 57.224 58.100 0.062 0.000 1.056 44 Y CB 3.973 42.470 38.460 0.062 0.000 1.210 44 Y HN 0.550 9.069 8.280 0.398 0.000 0.448 45 K N 2.420 122.788 120.400 -0.053 0.000 2.323 45 K HA 0.528 4.861 4.320 -0.393 -0.249 0.259 45 K C 0.163 176.725 176.600 -0.063 0.000 0.947 45 K CA -1.922 54.192 56.287 -0.288 0.000 0.819 45 K CB 3.024 35.194 32.500 -0.551 0.000 1.109 45 K HN 0.739 8.900 8.250 0.030 0.107 0.429 46 D N 7.829 128.223 120.400 -0.010 0.000 2.792 46 D HA -0.340 4.324 4.640 0.041 0.000 0.231 46 D C -0.053 176.263 176.300 0.027 0.000 1.160 46 D CA 1.454 55.468 54.000 0.025 0.000 0.697 46 D CB -0.879 39.932 40.800 0.018 0.000 1.070 46 D HN 0.889 9.152 8.370 -0.000 0.106 0.426 47 G N -3.926 104.902 108.800 0.048 0.000 2.160 47 G HA2 -0.491 3.469 3.960 -0.001 0.000 0.244 47 G HA3 -0.491 3.467 3.960 -0.004 0.000 0.244 47 G C -1.609 173.317 174.900 0.043 0.000 1.022 47 G CA 0.078 45.190 45.100 0.020 0.000 0.741 47 G HN 0.479 8.789 8.290 0.077 0.027 0.508 48 Q N -1.330 118.543 119.800 0.121 0.000 2.268 48 Q HA 0.150 4.584 4.340 0.157 0.000 0.266 48 Q C -0.940 175.204 176.000 0.240 0.000 1.006 48 Q CA -1.576 54.319 55.803 0.153 0.000 0.824 48 Q CB 3.679 32.457 28.738 0.066 0.000 1.306 48 Q HN -0.245 7.951 8.270 0.124 0.147 0.424 49 K N 5.378 125.971 120.400 0.322 0.000 2.591 49 K HA -0.244 4.127 4.320 -0.136 -0.133 0.280 49 K C -0.302 176.290 176.600 -0.015 0.000 0.964 49 K CA 1.236 57.574 56.287 0.086 0.000 1.014 49 K CB 0.374 32.912 32.500 0.062 0.000 0.877 49 K HN 0.287 8.740 8.250 0.339 0.000 0.502 50 V N -0.126 119.733 119.914 -0.092 0.000 2.509 50 V HA 0.288 4.369 4.120 -0.065 0.000 0.284 50 V C -0.430 175.641 176.094 -0.039 0.000 1.047 50 V CA -1.526 60.735 62.300 -0.065 0.000 0.952 50 V CB 0.967 32.755 31.823 -0.058 0.000 0.988 50 V HN -0.364 7.718 8.190 -0.179 0.000 0.469 51 E N 5.546 125.730 120.200 -0.027 0.000 1.861 51 E HA 0.015 4.356 4.350 -0.015 0.000 0.263 51 E C -0.489 176.101 176.600 -0.018 0.000 1.137 51 E CA -1.266 55.124 56.400 -0.017 0.000 0.944 51 E CB -1.399 28.295 29.700 -0.010 0.000 1.092 51 E HN 0.220 8.563 8.360 -0.029 0.000 0.420 52 E N 4.566 124.756 120.200 -0.017 0.000 2.529 52 E HA -0.348 3.987 4.350 -0.026 0.000 0.259 52 E C -0.467 176.123 176.600 -0.017 0.000 0.966 52 E CA 1.644 58.033 56.400 -0.018 0.000 0.937 52 E CB 0.405 30.100 29.700 -0.009 0.000 0.923 52 E HN -0.089 8.262 8.360 -0.015 0.000 0.468 53 S N 2.502 118.188 115.700 -0.023 0.000 2.669 53 S HA 0.101 4.560 4.470 -0.017 0.000 0.266 53 S C 0.060 174.644 174.600 -0.027 0.000 1.149 53 S CA -0.639 57.549 58.200 -0.021 0.000 0.842 53 S CB 1.008 64.198 63.200 -0.017 0.000 1.160 53 S HN -0.409 7.882 8.310 -0.030 0.000 0.487 54 E N 0.672 120.858 120.200 -0.024 0.000 2.209 54 E HA -0.244 4.088 4.350 -0.030 0.000 0.196 54 E C -0.319 176.261 176.600 -0.034 0.000 0.993 54 E CA 2.619 59.002 56.400 -0.028 0.000 0.819 54 E CB -0.520 29.166 29.700 -0.022 0.000 0.745 54 E HN 0.574 8.923 8.360 -0.019 0.000 0.477 55 L N -2.610 118.594 121.223 -0.032 0.000 2.558 55 L HA 0.032 4.348 4.340 -0.040 0.000 0.225 55 L C -0.917 175.924 176.870 -0.047 0.000 1.128 55 L CA -0.008 54.810 54.840 -0.036 0.000 0.868 55 L CB 0.311 42.356 42.059 -0.024 0.000 1.006 55 L HN -0.562 7.623 8.230 -0.026 0.029 0.454 56 L N -0.226 120.967 121.223 -0.049 0.000 2.415 56 L HA 0.379 4.671 4.340 -0.080 0.000 0.268 56 L C -2.029 174.793 176.870 -0.080 0.000 0.984 56 L CA -0.496 54.305 54.840 -0.065 0.000 0.853 56 L CB 3.070 45.102 42.059 -0.046 0.000 1.215 56 L HN -0.237 7.749 8.230 -0.042 0.219 0.419 57 V N 8.284 128.132 119.914 -0.110 0.000 2.394 57 V HA 0.269 4.343 4.120 -0.076 0.000 0.282 57 V C -1.791 174.217 176.094 -0.143 0.000 1.031 57 V CA -0.675 61.562 62.300 -0.105 0.000 0.881 57 V CB 1.553 33.316 31.823 -0.099 0.000 0.982 57 V HN 0.655 8.767 8.190 -0.130 0.000 0.451 58 V N 7.409 127.265 119.914 -0.097 0.000 2.313 58 V HA 0.238 4.248 4.120 -0.184 0.000 0.278 58 V C -0.600 175.487 176.094 -0.012 0.000 1.017 58 V CA -1.269 60.982 62.300 -0.081 0.000 0.823 58 V CB 0.229 32.053 31.823 0.001 0.000 1.010 58 V HN 0.425 8.578 8.190 -0.062 0.000 0.443 59 K N 8.452 128.839 120.400 -0.021 0.000 2.156 59 K HA 0.352 4.664 4.320 -0.013 0.000 0.271 59 K C -1.805 174.801 176.600 0.009 0.000 0.995 59 K CA -1.962 54.317 56.287 -0.012 0.000 0.890 59 K CB 1.296 33.770 32.500 -0.042 0.000 1.073 59 K HN -0.231 7.980 8.250 -0.065 0.000 0.454 60 M N 4.273 123.847 119.600 -0.043 0.000 2.465 60 M HA 0.405 4.683 4.480 -0.337 0.000 0.316 60 M C -2.140 174.045 176.300 -0.193 0.000 1.121 60 M CA -0.386 54.801 55.300 -0.189 0.000 0.934 60 M CB 3.310 35.848 32.600 -0.102 0.000 1.692 60 M HN 0.394 8.666 8.290 -0.031 0.000 0.444 61 D N 3.676 123.899 120.400 -0.295 0.000 2.655 61 D HA 0.371 4.950 4.640 -0.101 0.000 0.229 61 D C -0.963 175.261 176.300 -0.127 0.000 1.229 61 D CA -0.495 53.415 54.000 -0.149 0.000 0.807 61 D CB 4.973 45.719 40.800 -0.089 0.000 1.514 61 D HN 0.582 8.621 8.370 -0.552 0.000 0.444 62 G N -1.592 107.179 108.800 -0.048 0.000 2.118 62 G HA2 -0.257 3.713 3.960 0.015 0.000 0.268 62 G HA3 -0.257 3.704 3.960 0.002 0.000 0.268 62 G C -0.558 174.348 174.900 0.010 0.000 1.006 62 G CA 1.563 46.660 45.100 -0.005 0.000 1.066 62 G HN 0.373 8.640 8.290 -0.039 0.000 0.388 63 R N -1.434 119.097 120.500 0.052 0.000 3.422 63 R HA -0.658 3.862 4.340 0.133 -0.100 0.267 63 R C -1.356 174.998 176.300 0.088 0.000 1.074 63 R CA 1.303 57.451 56.100 0.081 0.000 0.718 63 R CB -2.187 28.132 30.300 0.031 0.000 1.157 63 R HN 0.501 8.821 8.270 0.083 0.000 0.440 64 K N -2.285 118.150 120.400 0.058 0.000 2.616 64 K HA 0.636 5.215 4.320 0.137 -0.177 0.255 64 K C -2.031 174.523 176.600 -0.077 0.000 0.995 64 K CA -0.093 56.224 56.287 0.050 0.000 0.860 64 K CB 3.743 36.247 32.500 0.007 0.000 1.264 64 K HN 0.271 8.431 8.250 -0.036 0.068 0.451 65 H N 4.215 123.363 119.070 0.130 0.000 2.667 65 H HA 0.786 5.600 4.556 0.205 -0.135 0.353 65 H C -1.582 173.947 175.328 0.336 0.000 1.072 65 H CA -1.243 54.943 56.048 0.231 0.000 1.214 65 H CB 4.185 34.077 29.762 0.216 0.000 1.600 65 H HN 0.758 9.123 8.280 0.320 0.108 0.527 66 R N 0.042 120.767 120.500 0.376 0.000 2.707 66 R HA 0.296 4.756 4.340 0.200 0.000 0.272 66 R C -2.589 173.574 176.300 -0.228 0.000 1.011 66 R CA -1.493 54.676 56.100 0.115 0.000 0.893 66 R CB 3.312 33.599 30.300 -0.022 0.000 1.233 66 R HN 0.229 8.676 8.270 0.295 0.000 0.464 67 L N 2.418 123.244 121.223 -0.662 0.000 2.298 67 L HA 0.493 4.413 4.340 -0.700 0.000 0.284 67 L C -1.520 175.040 176.870 -0.516 0.000 1.013 67 L CA -1.579 52.770 54.840 -0.819 0.000 0.824 67 L CB 1.536 42.823 42.059 -1.288 0.000 1.221 67 L HN 0.373 8.217 8.230 -0.643 0.000 0.418 68 I N 6.404 126.759 120.570 -0.359 0.000 2.498 68 I HA 0.423 4.559 4.170 -0.312 -0.153 0.301 68 I C -1.503 174.464 176.117 -0.249 0.000 0.984 68 I CA -0.958 60.174 61.300 -0.279 0.000 1.204 68 I CB 3.115 41.000 38.000 -0.191 0.000 1.362 68 I HN 0.920 8.935 8.210 -0.326 0.000 0.471 69 L N 2.735 123.812 121.223 -0.243 0.000 2.482 69 L HA 0.674 4.923 4.340 -0.152 0.000 0.269 69 L C -1.786 174.989 176.870 -0.159 0.000 0.967 69 L CA -2.589 52.136 54.840 -0.193 0.000 0.851 69 L CB 2.800 44.727 42.059 -0.220 0.000 1.242 69 L HN -0.195 7.876 8.230 -0.266 0.000 0.404 70 P HA -0.100 4.269 4.420 -0.086 0.000 0.217 70 P C -0.578 176.678 177.300 -0.074 0.000 1.151 70 P CA 1.441 64.490 63.100 -0.084 0.000 0.828 70 P CB 0.467 32.129 31.700 -0.063 0.000 0.788 71 E N -1.252 118.906 120.200 -0.069 0.000 2.402 71 E HA 0.171 4.491 4.350 -0.049 0.000 0.244 71 E C -1.925 174.643 176.600 -0.054 0.000 0.945 71 E CA -1.087 55.282 56.400 -0.051 0.000 0.774 71 E CB 0.823 30.504 29.700 -0.032 0.000 1.296 71 E HN -0.283 8.034 8.360 -0.072 0.000 0.414 72 A N 8.240 131.018 122.820 -0.069 0.000 2.655 72 A HA 0.103 4.565 4.320 -0.071 -0.184 0.297 72 A C -0.940 176.637 177.584 -0.011 0.000 1.461 72 A CA -0.419 51.579 52.037 -0.064 0.000 1.146 72 A CB -0.212 18.723 19.000 -0.108 0.000 1.108 72 A HN 0.477 8.582 8.150 -0.075 0.000 0.550 73 K N 5.734 126.135 120.400 0.002 0.000 2.126 73 K HA 0.141 4.470 4.320 0.016 0.000 0.257 73 K C 0.875 177.496 176.600 0.035 0.000 1.007 73 K CA -1.054 55.243 56.287 0.017 0.000 0.928 73 K CB 1.701 34.209 32.500 0.014 0.000 1.013 73 K HN 0.028 8.620 8.250 -0.003 -0.344 0.473 74 V N 3.000 122.936 119.914 0.036 0.000 2.636 74 V HA -0.451 3.701 4.120 0.054 0.000 0.258 74 V C 1.969 178.095 176.094 0.053 0.000 1.092 74 V CA 3.856 66.183 62.300 0.045 0.000 1.110 74 V CB -0.262 31.583 31.823 0.037 0.000 0.685 74 V HN 0.590 8.798 8.190 0.029 0.000 0.481 75 Q N -1.431 118.397 119.800 0.046 0.000 2.137 75 Q HA -0.209 4.160 4.340 0.048 0.000 0.198 75 Q C 2.371 178.415 176.000 0.074 0.000 0.960 75 Q CA 2.909 58.742 55.803 0.050 0.000 0.847 75 Q CB -0.743 28.016 28.738 0.035 0.000 0.915 75 Q HN 0.296 8.538 8.270 0.038 0.051 0.448 76 D N -1.854 118.595 120.400 0.082 0.000 2.311 76 D HA -0.187 4.545 4.640 0.153 0.000 0.212 76 D C -0.311 176.115 176.300 0.209 0.000 0.972 76 D CA 1.830 55.912 54.000 0.137 0.000 0.887 76 D CB -0.384 40.467 40.800 0.085 0.000 0.915 76 D HN -0.135 8.160 8.370 0.059 0.111 0.497 77 S N -1.304 114.488 115.700 0.153 0.000 2.516 77 S HA -0.131 4.459 4.470 0.199 0.000 0.282 77 S C -0.583 174.137 174.600 0.200 0.000 1.286 77 S CA 0.849 59.154 58.200 0.175 0.000 1.066 77 S CB 0.615 63.889 63.200 0.123 0.000 0.884 77 S HN -0.839 7.363 8.310 0.111 0.174 0.491 78 G N 2.367 111.332 108.800 0.275 0.000 2.323 78 G HA2 -0.104 3.961 3.960 0.175 0.000 0.291 78 G HA3 -0.104 3.973 3.960 0.195 0.000 0.291 78 G C -3.409 171.713 174.900 0.369 0.000 1.278 78 G CA 0.040 45.289 45.100 0.247 0.000 0.860 78 G HN -0.518 7.958 8.290 0.310 0.000 0.504 79 E N 0.328 120.701 120.200 0.289 0.000 2.197 79 E HA 0.637 5.447 4.350 0.457 -0.186 0.281 79 E C -1.214 175.656 176.600 0.450 0.000 0.995 79 E CA -2.080 54.544 56.400 0.374 0.000 0.808 79 E CB 1.565 31.391 29.700 0.209 0.000 1.093 79 E HN -0.046 8.421 8.360 0.178 0.000 0.394 80 F N 5.588 125.775 119.950 0.396 0.000 2.470 80 F HA 0.947 5.967 4.527 0.444 -0.227 0.329 80 F C -0.643 175.545 175.800 0.647 0.000 1.072 80 F CA -1.977 56.333 58.000 0.517 0.000 0.989 80 F CB 3.972 43.279 39.000 0.510 0.000 1.193 80 F HN 0.782 9.498 8.300 0.875 0.109 0.481 81 E N 0.934 121.561 120.200 0.711 0.000 2.311 81 E HA 0.342 5.130 4.350 0.453 -0.166 0.281 81 E C -1.956 174.691 176.600 0.079 0.000 0.905 81 E CA -1.557 55.101 56.400 0.430 0.000 0.778 81 E CB 4.490 34.419 29.700 0.381 0.000 1.240 81 E HN 0.161 8.932 8.360 0.685 0.000 0.410 82 C N 6.812 125.926 119.300 -0.310 0.000 2.484 82 C HA 0.056 3.799 4.460 -1.196 0.000 0.494 82 C C -0.154 174.612 174.990 -0.375 0.000 1.052 82 C CA -1.831 56.702 59.018 -0.810 0.000 1.307 82 C CB -0.747 26.364 27.740 -1.048 0.000 1.464 82 C HN 0.679 8.839 8.230 -0.117 0.000 0.564 83 R N 6.694 127.118 120.500 -0.126 0.000 2.583 83 R HA -0.280 4.048 4.340 -0.020 0.000 0.274 83 R C -1.292 174.967 176.300 -0.068 0.000 0.998 83 R CA 0.892 56.998 56.100 0.009 0.000 1.081 83 R CB 0.423 30.910 30.300 0.312 0.000 0.940 83 R HN -0.048 8.172 8.270 -0.012 0.043 0.413 84 T N 2.867 117.403 114.554 -0.031 0.000 2.762 84 T HA 0.164 4.539 4.350 0.041 0.000 0.301 84 T C -1.554 173.199 174.700 0.089 0.000 1.299 84 T CA -1.187 60.930 62.100 0.028 0.000 1.005 84 T CB 1.782 70.647 68.868 -0.005 0.000 1.377 84 T HN -0.182 8.042 8.240 -0.027 0.000 0.504 85 E N 3.825 124.174 120.200 0.248 0.000 2.053 85 E HA -0.113 4.310 4.350 0.122 0.000 0.297 85 E C -0.745 175.917 176.600 0.103 0.000 1.173 85 E CA -0.260 56.271 56.400 0.219 0.000 1.219 85 E CB -1.801 28.122 29.700 0.373 0.000 1.103 85 E HN 0.574 9.213 8.360 0.464 0.000 0.476 86 G N 2.641 111.455 108.800 0.024 0.000 4.444 86 G HA2 -0.086 3.868 3.960 -0.009 0.000 0.158 86 G HA3 -0.086 3.990 3.960 -0.064 -0.155 0.158 86 G C -2.177 172.700 174.900 -0.038 0.000 1.789 86 G CA 0.734 45.819 45.100 -0.024 0.000 0.886 86 G HN 0.273 8.529 8.290 0.025 0.049 0.284 87 V N -2.624 117.251 119.914 -0.065 0.000 3.165 87 V HA 0.299 4.375 4.120 -0.075 0.000 0.309 87 V C -2.746 173.268 176.094 -0.134 0.000 1.267 87 V CA -2.636 59.610 62.300 -0.090 0.000 1.067 87 V CB 3.007 34.774 31.823 -0.093 0.000 1.082 87 V HN -0.598 7.545 8.190 -0.078 0.000 0.451 88 S N -0.386 115.185 115.700 -0.214 0.000 2.569 88 S HA 0.301 4.636 4.470 -0.226 0.000 0.280 88 S C -1.306 172.968 174.600 -0.542 0.000 1.111 88 S CA -1.353 56.668 58.200 -0.299 0.000 0.887 88 S CB 2.603 65.661 63.200 -0.238 0.000 1.095 88 S HN -0.101 8.071 8.310 -0.230 0.000 0.476 89 A N 1.324 123.867 122.820 -0.463 0.000 2.299 89 A HA 0.225 4.140 4.320 -0.675 0.000 0.332 89 A C -2.195 175.022 177.584 -0.611 0.000 1.131 89 A CA -1.294 50.416 52.037 -0.544 0.000 0.844 89 A CB 2.178 21.075 19.000 -0.173 0.000 1.251 89 A HN 0.122 8.101 8.150 -0.285 0.000 0.486 90 F N -2.526 117.225 119.950 -0.333 0.000 2.536 90 F HA 0.676 5.410 4.527 0.057 -0.173 0.322 90 F C -1.264 174.297 175.800 -0.397 0.000 1.144 90 F CA -2.855 55.038 58.000 -0.178 0.000 0.924 90 F CB 2.918 41.863 39.000 -0.092 0.000 1.181 90 F HN -0.000 7.915 8.300 -0.642 0.000 0.438 91 F N 1.706 121.905 119.950 0.415 0.000 2.496 91 F HA 0.268 4.947 4.527 0.253 0.000 0.341 91 F C -1.085 174.891 175.800 0.294 0.000 1.134 91 F CA -1.240 56.949 58.000 0.314 0.000 0.968 91 F CB 2.784 41.967 39.000 0.306 0.000 1.205 91 F HN 0.763 9.428 8.300 0.662 0.032 0.436 92 G N 3.354 112.357 108.800 0.338 0.000 2.349 92 G HA2 0.290 4.590 3.960 0.276 0.000 0.281 92 G HA3 0.290 4.361 3.960 0.186 0.000 0.281 92 G C -2.109 172.943 174.900 0.255 0.000 1.182 92 G CA -0.339 44.917 45.100 0.260 0.000 0.899 92 G HN 0.281 8.636 8.290 0.276 0.101 0.455 93 V N 7.103 127.175 119.914 0.263 0.000 2.735 93 V HA 0.464 4.899 4.120 0.265 -0.156 0.310 93 V C -0.796 175.425 176.094 0.212 0.000 1.061 93 V CA -1.166 61.279 62.300 0.243 0.000 0.913 93 V CB 4.155 36.078 31.823 0.167 0.000 1.005 93 V HN 0.154 8.519 8.190 0.292 0.000 0.428 94 T N 8.279 122.956 114.554 0.206 0.000 3.050 94 T HA 0.283 4.718 4.350 0.142 0.000 0.310 94 T C -1.818 172.979 174.700 0.162 0.000 0.978 94 T CA -1.000 61.190 62.100 0.150 0.000 1.013 94 T CB 1.855 70.780 68.868 0.095 0.000 1.000 94 T HN -0.010 8.387 8.240 0.261 0.000 0.447 95 V N 8.312 128.309 119.914 0.139 0.000 2.320 95 V HA 0.211 4.625 4.120 0.166 -0.195 0.265 95 V C -0.727 175.418 176.094 0.085 0.000 1.048 95 V CA -0.152 62.223 62.300 0.124 0.000 0.865 95 V CB -0.341 31.540 31.823 0.097 0.000 1.043 95 V HN 0.614 8.880 8.190 0.126 0.000 0.474 96 Q N 9.122 128.967 119.800 0.076 0.000 2.303 96 Q HA 0.214 4.582 4.340 0.046 0.000 0.257 96 Q C -1.100 174.926 176.000 0.044 0.000 0.941 96 Q CA -1.482 54.351 55.803 0.050 0.000 0.931 96 Q CB 1.732 30.492 28.738 0.036 0.000 1.215 96 Q HN 0.412 8.736 8.270 0.089 0.000 0.437 97 D N 4.443 124.865 120.400 0.035 0.000 2.389 97 D HA -0.006 4.653 4.640 0.032 0.000 0.247 97 D C -1.128 175.186 176.300 0.023 0.000 1.128 97 D CA -1.897 52.120 54.000 0.029 0.000 0.884 97 D CB 0.042 40.857 40.800 0.024 0.000 1.194 97 D HN 0.191 8.582 8.370 0.034 0.000 0.441 98 P HA 0.055 4.485 4.420 0.016 0.000 0.271 98 P C -0.395 176.912 177.300 0.013 0.000 1.216 98 P CA -0.325 62.785 63.100 0.016 0.000 0.771 98 P CB 0.677 32.387 31.700 0.016 0.000 0.864 99 S N 1.389 117.096 115.700 0.011 0.000 2.670 99 S HA -0.170 4.306 4.470 0.010 0.000 0.308 99 S C 0.594 175.199 174.600 0.008 0.000 1.232 99 S CA 1.207 59.413 58.200 0.009 0.000 1.126 99 S CB 0.138 63.343 63.200 0.007 0.000 0.897 99 S HN 0.087 8.403 8.310 0.010 0.000 0.508 100 G N 4.867 113.672 108.800 0.008 0.000 2.530 100 G HA2 0.291 4.255 3.960 0.007 0.000 0.316 100 G HA3 0.291 4.255 3.960 0.008 0.000 0.316 100 G C -2.282 172.622 174.900 0.006 0.000 1.298 100 G CA -1.832 43.272 45.100 0.007 0.000 0.948 100 G HN -0.079 8.216 8.290 0.009 0.000 0.486 101 P HA -0.050 4.373 4.420 0.005 0.000 0.259 101 P C -0.686 176.617 177.300 0.004 0.000 1.635 101 P CA -0.263 62.840 63.100 0.005 0.000 1.199 101 P CB -0.577 31.126 31.700 0.004 0.000 1.850 102 S N -0.033 115.670 115.700 0.005 0.000 3.425 102 S HA -0.349 4.124 4.470 0.005 0.000 0.377 102 S C -1.035 173.568 174.600 0.004 0.000 0.989 102 S CA 0.530 58.732 58.200 0.005 0.000 1.183 102 S CB 0.053 63.256 63.200 0.004 0.000 0.908 102 S HN -0.004 8.290 8.310 0.005 0.019 0.472 103 S N -0.556 115.147 115.700 0.005 0.000 2.462 103 S HA 0.182 4.655 4.470 0.004 0.000 0.294 103 S C -0.166 174.437 174.600 0.005 0.000 1.144 103 S CA -0.338 57.865 58.200 0.004 0.000 1.088 103 S CB 1.047 64.250 63.200 0.005 0.000 1.009 103 S HN -0.486 7.816 8.310 0.005 0.011 0.484 104 G N 0.000 108.803 108.800 0.004 0.000 5.446 104 G HA2 0.000 nan 3.960 nan 0.000 0.244 104 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 104 G CA 0.000 45.102 45.100 0.004 0.000 0.502 104 G HN 0.000 8.292 8.290 0.004 0.000 0.925