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 2iaz_1_D DATA FIRST_RESID 0 DATA SEQUENCE GXSNIYDSAN ELSRGLRGLP EYKAVKAAKD AIAADAEASK IFTDYLAFQE DATA SEQUENCE EIQKLAQTGQ XPDASFQAKX EGFGKQIQGN SLLSEFFTKQ QQLAIYLSDI DATA SEQUENCE EKIVFEPVSE LLK 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 0 G C 0.000 174.927 174.900 0.045 0.000 0.946 0 G CA 0.000 45.114 45.100 0.023 0.000 0.502 3 N N 1.643 120.388 118.700 0.076 0.000 2.331 3 N HA 0.257 4.997 4.740 0.001 0.000 0.180 3 N C 1.592 177.138 175.510 0.060 0.000 1.019 3 N CA 1.389 54.473 53.050 0.057 0.000 0.881 3 N CB -0.103 38.403 38.487 0.031 0.000 0.972 3 N HN 0.452 nan 8.380 nan 0.000 0.435 4 I N 0.060 120.677 120.570 0.080 0.000 2.142 4 I HA -0.295 3.875 4.170 0.001 0.000 0.240 4 I C 1.543 177.665 176.117 0.007 0.000 1.078 4 I CA 1.297 62.615 61.300 0.030 0.000 1.343 4 I CB -0.285 37.733 38.000 0.030 0.000 1.046 4 I HN 0.140 nan 8.210 nan 0.000 0.405 5 Y N 1.118 121.414 120.300 -0.007 0.000 2.151 5 Y HA -0.334 4.216 4.550 0.001 0.000 0.284 5 Y C 2.404 178.303 175.900 -0.001 0.000 1.166 5 Y CA 1.619 59.719 58.100 -0.001 0.000 1.163 5 Y CB -0.408 38.053 38.460 0.001 0.000 0.974 5 Y HN 0.227 nan 8.280 nan 0.000 0.511 6 D N -0.726 119.757 120.400 0.138 0.000 2.104 6 D HA -0.167 4.474 4.640 0.001 0.000 0.194 6 D C 2.285 178.602 176.300 0.029 0.000 0.994 6 D CA 1.732 55.773 54.000 0.070 0.000 0.830 6 D CB -0.439 40.390 40.800 0.049 0.000 0.959 6 D HN 0.195 nan 8.370 nan 0.000 0.452 7 S N 0.245 115.951 115.700 0.010 0.000 2.382 7 S HA -0.111 4.359 4.470 0.001 0.000 0.228 7 S C 2.071 176.654 174.600 -0.029 0.000 1.027 7 S CA 1.039 59.231 58.200 -0.014 0.000 0.991 7 S CB -0.187 62.998 63.200 -0.026 0.000 0.823 7 S HN 0.374 nan 8.310 nan 0.000 0.469 8 A N 2.550 125.336 122.820 -0.056 0.000 1.902 8 A HA -0.117 4.203 4.320 0.001 0.000 0.217 8 A C 1.973 179.538 177.584 -0.031 0.000 1.181 8 A CA 1.329 53.326 52.037 -0.067 0.000 0.623 8 A CB -0.571 18.326 19.000 -0.170 0.000 0.818 8 A HN 0.434 nan 8.150 nan 0.000 0.443 9 N N -0.179 118.514 118.700 -0.011 0.000 2.188 9 N HA -0.123 4.617 4.740 0.001 0.000 0.184 9 N C 1.645 177.150 175.510 -0.009 0.000 1.018 9 N CA 1.459 54.511 53.050 0.004 0.000 0.858 9 N CB -0.304 38.203 38.487 0.033 0.000 0.989 9 N HN 0.653 nan 8.380 nan 0.000 0.426 10 E N 0.578 120.774 120.200 -0.008 0.000 2.110 10 E HA -0.145 4.205 4.350 0.001 0.000 0.193 10 E C 1.855 178.441 176.600 -0.024 0.000 0.988 10 E CA 0.491 56.882 56.400 -0.014 0.000 0.804 10 E CB -0.041 29.654 29.700 -0.009 0.000 0.745 10 E HN 0.113 nan 8.360 nan 0.000 0.458 11 L N 1.003 122.215 121.223 -0.019 0.000 2.093 11 L HA -0.146 4.194 4.340 0.001 0.000 0.208 11 L C 2.264 179.111 176.870 -0.038 0.000 1.085 11 L CA 1.893 56.724 54.840 -0.016 0.000 0.755 11 L CB -0.464 41.599 42.059 0.007 0.000 0.904 11 L HN 0.064 nan 8.230 nan 0.000 0.435 12 S N -0.871 114.802 115.700 -0.045 0.000 2.368 12 S HA -0.192 4.278 4.470 0.001 0.000 0.224 12 S C 2.107 176.630 174.600 -0.128 0.000 1.029 12 S CA 0.876 59.026 58.200 -0.083 0.000 0.988 12 S CB -0.590 62.572 63.200 -0.064 0.000 0.838 12 S HN 0.468 nan 8.310 nan 0.000 0.462 13 R N 1.431 121.876 120.500 -0.092 0.000 2.103 13 R HA -0.014 4.327 4.340 0.001 0.000 0.242 13 R C 2.726 178.955 176.300 -0.117 0.000 1.142 13 R CA 1.480 57.521 56.100 -0.098 0.000 0.960 13 R CB -1.163 29.102 30.300 -0.058 0.000 0.858 13 R HN 0.595 nan 8.270 nan 0.000 0.439 14 G N 0.882 109.625 108.800 -0.095 0.000 2.418 14 G HA2 -0.256 3.705 3.960 0.001 0.000 0.217 14 G HA3 -0.256 3.705 3.960 0.001 0.000 0.217 14 G C 1.410 176.221 174.900 -0.148 0.000 1.158 14 G CA 0.386 45.430 45.100 -0.094 0.000 0.771 14 G HN 0.172 nan 8.290 nan 0.000 0.545 15 L N -0.080 121.037 121.223 -0.177 0.000 2.013 15 L HA -0.117 4.224 4.340 0.001 0.000 0.212 15 L C 3.221 179.823 176.870 -0.447 0.000 1.073 15 L CA 1.410 56.095 54.840 -0.259 0.000 0.753 15 L CB -0.210 41.702 42.059 -0.245 0.000 0.890 15 L HN 0.210 nan 8.230 nan 0.000 0.432 16 R N -0.841 119.346 120.500 -0.522 0.000 2.152 16 R HA -0.111 4.229 4.340 0.001 0.000 0.232 16 R C 2.009 178.189 176.300 -0.200 0.000 1.117 16 R CA 0.978 56.742 56.100 -0.560 0.000 0.981 16 R CB -0.473 29.614 30.300 -0.355 0.000 0.870 16 R HN 0.460 nan 8.270 nan 0.000 0.451 17 G N 0.599 109.309 108.800 -0.151 0.000 2.650 17 G HA2 -0.007 3.953 3.960 0.001 0.000 0.214 17 G HA3 -0.007 3.953 3.960 0.001 0.000 0.214 17 G C 0.546 175.404 174.900 -0.070 0.000 1.136 17 G CA -0.203 44.849 45.100 -0.080 0.000 0.789 17 G HN 0.065 nan 8.290 nan 0.000 0.536 18 L N 0.859 122.022 121.223 -0.100 0.000 2.410 18 L HA 0.158 4.499 4.340 0.001 0.000 0.273 18 L C -1.199 175.646 176.870 -0.042 0.000 1.152 18 L CA -1.533 53.226 54.840 -0.135 0.000 0.855 18 L CB 1.779 43.674 42.059 -0.274 0.000 1.129 18 L HN -0.034 nan 8.230 nan 0.000 0.463 19 P HA -0.154 nan 4.420 nan 0.000 0.218 19 P C 0.904 178.190 177.300 -0.024 0.000 1.148 19 P CA 0.973 64.061 63.100 -0.020 0.000 0.822 19 P CB 0.363 32.052 31.700 -0.018 0.000 0.784 20 E N -1.770 118.401 120.200 -0.050 0.000 2.077 20 E HA -0.209 4.142 4.350 0.001 0.000 0.193 20 E C 1.924 178.493 176.600 -0.051 0.000 0.989 20 E CA 1.105 57.476 56.400 -0.048 0.000 0.800 20 E CB -1.090 28.578 29.700 -0.054 0.000 0.746 20 E HN 0.323 nan 8.360 nan 0.000 0.452 21 Y N 1.534 121.753 120.300 -0.135 0.000 2.089 21 Y HA -0.262 4.288 4.550 0.001 0.000 0.282 21 Y C 1.886 177.743 175.900 -0.073 0.000 1.139 21 Y CA 1.893 59.932 58.100 -0.103 0.000 1.123 21 Y CB -0.043 38.353 38.460 -0.107 0.000 0.980 21 Y HN -0.144 nan 8.280 nan 0.000 0.493 22 K N -0.108 120.334 120.400 0.070 0.000 2.144 22 K HA -0.277 4.043 4.320 0.001 0.000 0.209 22 K C 2.197 178.744 176.600 -0.088 0.000 1.047 22 K CA 1.585 57.877 56.287 0.008 0.000 0.927 22 K CB -0.431 32.094 32.500 0.041 0.000 0.716 22 K HN 0.486 nan 8.250 nan 0.000 0.454 23 A N 0.258 123.020 122.820 -0.096 0.000 1.970 23 A HA -0.035 4.285 4.320 0.001 0.000 0.216 23 A C 2.229 179.732 177.584 -0.135 0.000 1.170 23 A CA 0.862 52.845 52.037 -0.091 0.000 0.645 23 A CB -0.138 18.822 19.000 -0.067 0.000 0.816 23 A HN 0.075 nan 8.150 nan 0.000 0.447 24 V N 0.350 120.129 119.914 -0.225 0.000 2.548 24 V HA -0.172 3.949 4.120 0.001 0.000 0.249 24 V C 2.545 178.526 176.094 -0.188 0.000 1.055 24 V CA 2.233 64.364 62.300 -0.283 0.000 1.065 24 V CB -0.441 31.142 31.823 -0.401 0.000 0.681 24 V HN 0.597 nan 8.190 nan 0.000 0.462 25 K N 1.766 121.991 120.400 -0.292 0.000 2.026 25 K HA -0.069 4.251 4.320 0.001 0.000 0.208 25 K C 2.053 178.598 176.600 -0.090 0.000 1.048 25 K CA 1.980 58.135 56.287 -0.220 0.000 0.929 25 K CB -0.866 31.465 32.500 -0.282 0.000 0.713 25 K HN 0.332 nan 8.250 nan 0.000 0.439 26 A N 0.509 123.285 122.820 -0.073 0.000 1.933 26 A HA -0.021 4.299 4.320 0.001 0.000 0.218 26 A C 2.366 179.949 177.584 -0.002 0.000 1.175 26 A CA 2.086 54.104 52.037 -0.031 0.000 0.628 26 A CB -0.984 18.001 19.000 -0.025 0.000 0.814 26 A HN 0.449 nan 8.150 nan 0.000 0.444 27 A N -0.271 122.564 122.820 0.025 0.000 1.898 27 A HA -0.089 4.232 4.320 0.001 0.000 0.216 27 A C 2.070 179.733 177.584 0.133 0.000 1.181 27 A CA 2.142 54.246 52.037 0.112 0.000 0.620 27 A CB -0.349 18.756 19.000 0.173 0.000 0.819 27 A HN 0.457 nan 8.150 nan 0.000 0.442 28 K N 0.197 120.677 120.400 0.133 0.000 2.103 28 K HA -0.116 4.204 4.320 0.001 0.000 0.204 28 K C 1.210 177.728 176.600 -0.137 0.000 1.052 28 K CA 1.719 57.983 56.287 -0.038 0.000 0.945 28 K CB -0.222 32.278 32.500 0.000 0.000 0.722 28 K HN 0.366 nan 8.250 nan 0.000 0.443 29 D N 0.176 120.532 120.400 -0.073 0.000 2.117 29 D HA -0.086 4.554 4.640 0.001 0.000 0.198 29 D C 1.727 177.987 176.300 -0.068 0.000 0.982 29 D CA 1.472 55.428 54.000 -0.073 0.000 0.828 29 D CB -0.368 40.405 40.800 -0.044 0.000 0.967 29 D HN 0.325 nan 8.370 nan 0.000 0.464 30 A N 0.543 123.337 122.820 -0.044 0.000 2.019 30 A HA -0.125 4.195 4.320 0.001 0.000 0.219 30 A C 2.309 179.862 177.584 -0.051 0.000 1.164 30 A CA 0.793 52.811 52.037 -0.031 0.000 0.644 30 A CB -0.630 18.367 19.000 -0.004 0.000 0.805 30 A HN 0.208 nan 8.150 nan 0.000 0.449 31 I N -0.602 119.911 120.570 -0.096 0.000 2.286 31 I HA -0.213 3.957 4.170 0.001 0.000 0.245 31 I C 2.955 178.978 176.117 -0.156 0.000 1.104 31 I CA 0.939 62.150 61.300 -0.149 0.000 1.397 31 I CB -0.354 37.464 38.000 -0.303 0.000 1.072 31 I HN 0.346 nan 8.210 nan 0.000 0.417 32 A N 0.911 123.628 122.820 -0.172 0.000 1.933 32 A HA -0.157 4.164 4.320 0.001 0.000 0.218 32 A C 2.550 180.088 177.584 -0.076 0.000 1.175 32 A CA 1.715 53.674 52.037 -0.130 0.000 0.628 32 A CB -0.807 18.118 19.000 -0.126 0.000 0.814 32 A HN 0.422 nan 8.150 nan 0.000 0.444 33 A N -0.588 122.196 122.820 -0.061 0.000 1.986 33 A HA -0.125 4.195 4.320 0.001 0.000 0.220 33 A C 0.999 178.564 177.584 -0.031 0.000 1.171 33 A CA 1.673 53.687 52.037 -0.039 0.000 0.640 33 A CB -0.489 18.493 19.000 -0.030 0.000 0.811 33 A HN 0.506 nan 8.150 nan 0.000 0.451 34 D N -1.926 118.452 120.400 -0.036 0.000 2.280 34 D HA 0.612 5.253 4.640 0.001 0.000 0.236 34 D C 0.840 177.128 176.300 -0.019 0.000 1.082 34 D CA 0.444 54.431 54.000 -0.022 0.000 0.834 34 D CB 1.374 42.165 40.800 -0.015 0.000 1.100 34 D HN 0.091 nan 8.370 nan 0.000 0.486 35 A N 3.739 126.554 122.820 -0.009 0.000 2.014 35 A HA -0.104 4.216 4.320 0.001 0.000 0.218 35 A C 1.796 179.387 177.584 0.011 0.000 1.163 35 A CA 0.845 52.880 52.037 -0.002 0.000 0.652 35 A CB -0.238 18.762 19.000 -0.000 0.000 0.808 35 A HN 0.701 nan 8.150 nan 0.000 0.449 36 E N -0.343 119.865 120.200 0.013 0.000 2.190 36 E HA 0.051 4.401 4.350 0.001 0.000 0.191 36 E C 2.104 178.730 176.600 0.043 0.000 0.978 36 E CA 0.680 57.095 56.400 0.026 0.000 0.839 36 E CB -0.043 29.669 29.700 0.019 0.000 0.787 36 E HN 0.515 nan 8.360 nan 0.000 0.473 37 A N 0.546 123.386 122.820 0.034 0.000 1.929 37 A HA -0.091 4.230 4.320 0.001 0.000 0.216 37 A C 2.342 179.973 177.584 0.078 0.000 1.176 37 A CA 1.379 53.449 52.037 0.054 0.000 0.628 37 A CB -0.352 18.663 19.000 0.025 0.000 0.816 37 A HN 0.179 nan 8.150 nan 0.000 0.444 38 S N -0.156 115.559 115.700 0.025 0.000 2.370 38 S HA -0.179 4.291 4.470 0.001 0.000 0.226 38 S C 2.083 176.754 174.600 0.118 0.000 1.033 38 S CA 1.896 60.113 58.200 0.028 0.000 1.011 38 S CB -0.228 62.962 63.200 -0.016 0.000 0.852 38 S HN 0.594 nan 8.310 nan 0.000 0.457 39 K N 1.611 122.068 120.400 0.096 0.000 2.025 39 K HA 0.084 4.404 4.320 0.001 0.000 0.207 39 K C 1.750 178.444 176.600 0.156 0.000 1.049 39 K CA 1.248 57.599 56.287 0.107 0.000 0.933 39 K CB -0.699 31.844 32.500 0.071 0.000 0.714 39 K HN 0.346 nan 8.250 nan 0.000 0.438 40 I N -0.011 120.660 120.570 0.168 0.000 2.163 40 I HA -0.240 3.931 4.170 0.001 0.000 0.243 40 I C 2.128 178.402 176.117 0.262 0.000 1.085 40 I CA 1.387 62.824 61.300 0.228 0.000 1.347 40 I CB -0.368 37.748 38.000 0.194 0.000 1.044 40 I HN 0.105 nan 8.210 nan 0.000 0.408 41 F N 1.543 121.545 119.950 0.087 0.000 2.065 41 F HA -0.327 4.201 4.527 0.001 0.000 0.298 41 F C 2.667 178.512 175.800 0.075 0.000 1.112 41 F CA 2.416 60.453 58.000 0.061 0.000 1.212 41 F CB -0.549 38.417 39.000 -0.057 0.000 0.975 41 F HN -0.032 nan 8.300 nan 0.000 0.476 42 T N 0.097 114.846 114.554 0.324 0.000 2.665 42 T HA -0.234 4.117 4.350 0.001 0.000 0.268 42 T C 1.408 176.163 174.700 0.092 0.000 1.035 42 T CA 1.790 64.004 62.100 0.190 0.000 1.151 42 T CB -0.484 68.478 68.868 0.157 0.000 0.862 42 T HN 0.282 nan 8.240 nan 0.000 0.438 43 D N -0.163 120.316 120.400 0.131 0.000 2.097 43 D HA -0.063 4.577 4.640 0.001 0.000 0.195 43 D C 1.716 178.004 176.300 -0.021 0.000 0.989 43 D CA 0.887 54.977 54.000 0.149 0.000 0.827 43 D CB -0.600 40.380 40.800 0.299 0.000 0.966 43 D HN 0.428 nan 8.370 nan 0.000 0.456 44 Y N 0.980 121.093 120.300 -0.312 0.000 2.114 44 Y HA -0.259 4.291 4.550 0.001 0.000 0.282 44 Y C 2.080 177.749 175.900 -0.385 0.000 1.165 44 Y CA 1.241 58.912 58.100 -0.715 0.000 1.148 44 Y CB -0.294 37.857 38.460 -0.515 0.000 0.972 44 Y HN -0.091 nan 8.280 nan 0.000 0.504 45 L N 0.058 121.158 121.223 -0.204 0.000 2.042 45 L HA -0.200 4.140 4.340 0.001 0.000 0.210 45 L C 2.670 179.426 176.870 -0.191 0.000 1.076 45 L CA 2.054 56.778 54.840 -0.192 0.000 0.749 45 L CB -1.670 40.312 42.059 -0.128 0.000 0.893 45 L HN 0.357 nan 8.230 nan 0.000 0.432 46 A N -1.652 121.095 122.820 -0.122 0.000 1.972 46 A HA -0.252 4.068 4.320 0.001 0.000 0.219 46 A C 2.231 179.758 177.584 -0.095 0.000 1.169 46 A CA 1.440 53.435 52.037 -0.070 0.000 0.635 46 A CB -0.878 18.121 19.000 -0.001 0.000 0.810 46 A HN 0.412 nan 8.150 nan 0.000 0.446 47 F N 0.485 120.221 119.950 -0.357 0.000 2.259 47 F HA -0.086 4.441 4.527 0.000 0.000 0.298 47 F C 2.270 177.829 175.800 -0.403 0.000 1.088 47 F CA 1.823 59.584 58.000 -0.399 0.000 1.358 47 F CB -0.451 38.199 39.000 -0.582 0.000 1.040 47 F HN 0.382 nan 8.300 nan 0.000 0.505 48 Q N 0.515 119.895 119.800 -0.700 0.000 2.084 48 Q HA -0.248 4.093 4.340 0.001 0.000 0.202 48 Q C 2.174 177.964 176.000 -0.350 0.000 0.978 48 Q CA 2.149 57.601 55.803 -0.585 0.000 0.844 48 Q CB -0.259 28.248 28.738 -0.384 0.000 0.898 48 Q HN 0.738 nan 8.270 nan 0.000 0.426 49 E N -0.358 119.699 120.200 -0.238 0.000 2.208 49 E HA -0.191 4.160 4.350 0.001 0.000 0.193 49 E C 1.671 178.209 176.600 -0.104 0.000 0.988 49 E CA 0.911 57.230 56.400 -0.134 0.000 0.828 49 E CB -0.169 29.481 29.700 -0.084 0.000 0.763 49 E HN 0.390 nan 8.360 nan 0.000 0.478 50 E N 0.674 120.800 120.200 -0.123 0.000 2.058 50 E HA -0.174 4.176 4.350 0.001 0.000 0.194 50 E C 2.123 178.757 176.600 0.057 0.000 0.997 50 E CA 1.167 57.560 56.400 -0.012 0.000 0.801 50 E CB -0.019 29.674 29.700 -0.011 0.000 0.746 50 E HN 0.334 nan 8.360 nan 0.000 0.450 51 I N 1.666 122.149 120.570 -0.146 0.000 2.208 51 I HA -0.296 3.875 4.170 0.001 0.000 0.245 51 I C 2.570 178.635 176.117 -0.087 0.000 1.097 51 I CA 1.585 62.823 61.300 -0.104 0.000 1.363 51 I CB -1.166 36.640 38.000 -0.323 0.000 1.051 51 I HN 0.311 nan 8.210 nan 0.000 0.413 52 Q N 0.584 120.324 119.800 -0.101 0.000 2.403 52 Q HA -0.075 4.265 4.340 0.001 0.000 0.203 52 Q C 1.661 177.630 176.000 -0.051 0.000 0.932 52 Q CA 0.428 56.188 55.803 -0.072 0.000 0.945 52 Q CB -0.136 28.560 28.738 -0.071 0.000 1.045 52 Q HN 0.387 nan 8.270 nan 0.000 0.511 53 K N 0.787 121.164 120.400 -0.037 0.000 2.288 53 K HA 0.045 4.365 4.320 0.001 0.000 0.201 53 K C 1.789 178.363 176.600 -0.045 0.000 1.048 53 K CA 0.675 56.947 56.287 -0.025 0.000 0.956 53 K CB 0.074 32.576 32.500 0.003 0.000 0.746 53 K HN 0.271 nan 8.250 nan 0.000 0.461 54 L N 0.072 121.251 121.223 -0.074 0.000 2.376 54 L HA -0.052 4.288 4.340 0.001 0.000 0.219 54 L C 2.375 179.198 176.870 -0.080 0.000 1.133 54 L CA 0.362 55.136 54.840 -0.111 0.000 0.816 54 L CB -0.629 41.317 42.059 -0.188 0.000 0.933 54 L HN 0.153 nan 8.230 nan 0.000 0.449 55 A N 1.175 123.958 122.820 -0.061 0.000 1.948 55 A HA -0.259 4.061 4.320 0.001 0.000 0.220 55 A C 2.201 179.762 177.584 -0.038 0.000 1.177 55 A CA 2.095 54.104 52.037 -0.046 0.000 0.636 55 A CB -0.444 18.533 19.000 -0.039 0.000 0.815 55 A HN 0.684 nan 8.150 nan 0.000 0.449 56 Q N -2.162 117.616 119.800 -0.037 0.000 2.282 56 Q HA 0.140 4.480 4.340 0.001 0.000 0.206 56 Q C 0.703 176.684 176.000 -0.032 0.000 0.878 56 Q CA 0.905 56.690 55.803 -0.029 0.000 0.944 56 Q CB -0.000 28.724 28.738 -0.022 0.000 1.100 56 Q HN 0.352 nan 8.270 nan 0.000 0.509 57 T N -0.482 114.046 114.554 -0.043 0.000 3.014 57 T HA 0.214 4.565 4.350 0.001 0.000 0.250 57 T C 1.132 175.804 174.700 -0.047 0.000 1.060 57 T CA 0.423 62.495 62.100 -0.046 0.000 1.040 57 T CB 0.479 69.311 68.868 -0.059 0.000 0.971 57 T HN 0.599 nan 8.240 nan 0.000 0.497 58 G N 3.007 111.778 108.800 -0.049 0.000 2.258 58 G HA2 -0.294 3.666 3.960 0.001 0.000 0.274 58 G HA3 -0.294 3.666 3.960 0.001 0.000 0.274 58 G C 0.025 174.893 174.900 -0.053 0.000 1.021 58 G CA 0.864 45.937 45.100 -0.045 0.000 0.798 58 G HN 0.714 nan 8.290 nan 0.000 0.507 62 D N 0.518 120.903 120.400 -0.025 0.000 2.440 62 D HA 0.456 5.096 4.640 0.001 0.000 0.269 62 D C 1.206 177.583 176.300 0.129 0.000 1.249 62 D CA -0.142 53.884 54.000 0.044 0.000 1.055 62 D CB 0.038 40.852 40.800 0.023 0.000 1.104 62 D HN 0.256 nan 8.370 nan 0.000 0.561 63 A N -0.293 122.586 122.820 0.099 0.000 1.986 63 A HA -0.186 4.135 4.320 0.001 0.000 0.220 63 A C 2.130 179.789 177.584 0.124 0.000 1.171 63 A CA 2.730 54.824 52.037 0.095 0.000 0.640 63 A CB -1.230 17.806 19.000 0.059 0.000 0.811 63 A HN 0.632 nan 8.150 nan 0.000 0.451 64 S N -1.461 114.345 115.700 0.176 0.000 2.387 64 S HA -0.054 4.417 4.470 0.001 0.000 0.226 64 S C 1.717 176.436 174.600 0.197 0.000 1.026 64 S CA 1.187 59.486 58.200 0.165 0.000 0.972 64 S CB -0.658 62.654 63.200 0.187 0.000 0.814 64 S HN 0.328 nan 8.310 nan 0.000 0.477 65 F N 2.300 122.319 119.950 0.115 0.000 2.163 65 F HA 0.129 4.657 4.527 0.001 0.000 0.297 65 F C 2.893 178.825 175.800 0.218 0.000 1.094 65 F CA 1.083 59.226 58.000 0.238 0.000 1.290 65 F CB -0.806 38.326 39.000 0.221 0.000 1.017 65 F HN 0.243 nan 8.300 nan 0.000 0.483 66 Q N -0.167 119.820 119.800 0.311 0.000 2.050 66 Q HA -0.190 4.150 4.340 0.001 0.000 0.202 66 Q C 2.512 178.572 176.000 0.099 0.000 0.980 66 Q CA 1.629 57.545 55.803 0.190 0.000 0.840 66 Q CB -0.544 28.274 28.738 0.135 0.000 0.898 66 Q HN 0.412 nan 8.270 nan 0.000 0.424 67 A N 1.316 124.169 122.820 0.056 0.000 1.883 67 A HA -0.146 4.175 4.320 0.001 0.000 0.217 67 A C 1.174 178.691 177.584 -0.111 0.000 1.186 67 A CA 0.931 52.955 52.037 -0.022 0.000 0.624 67 A CB -0.288 18.695 19.000 -0.029 0.000 0.822 67 A HN 0.149 nan 8.150 nan 0.000 0.444 71 G N 0.742 109.453 108.800 -0.150 0.000 2.459 71 G HA2 -0.255 3.705 3.960 0.001 0.000 0.217 71 G HA3 -0.255 3.705 3.960 0.001 0.000 0.217 71 G C 1.274 176.042 174.900 -0.219 0.000 1.183 71 G CA 1.226 46.179 45.100 -0.245 0.000 0.776 71 G HN 0.185 nan 8.290 nan 0.000 0.552 72 F N 1.780 121.660 119.950 -0.118 0.000 2.126 72 F HA 0.022 4.549 4.527 0.000 0.000 0.299 72 F C 2.915 178.670 175.800 -0.074 0.000 1.096 72 F CA 0.946 58.916 58.000 -0.050 0.000 1.255 72 F CB -0.799 38.254 39.000 0.088 0.000 0.997 72 F HN 0.187 nan 8.300 nan 0.000 0.479 73 G N -0.791 108.082 108.800 0.122 0.000 2.432 73 G HA2 -0.297 3.663 3.960 0.001 0.000 0.219 73 G HA3 -0.297 3.663 3.960 0.001 0.000 0.219 73 G C 1.721 176.602 174.900 -0.032 0.000 1.135 73 G CA 0.966 46.073 45.100 0.011 0.000 0.767 73 G HN 0.338 nan 8.290 nan 0.000 0.550 74 K N -0.084 120.297 120.400 -0.030 0.000 2.062 74 K HA 0.013 4.333 4.320 0.001 0.000 0.205 74 K C 2.541 179.115 176.600 -0.043 0.000 1.051 74 K CA 0.960 57.222 56.287 -0.041 0.000 0.941 74 K CB -0.154 32.316 32.500 -0.049 0.000 0.719 74 K HN 0.323 nan 8.250 nan 0.000 0.440 75 Q N 0.337 120.113 119.800 -0.040 0.000 2.124 75 Q HA -0.132 4.209 4.340 0.001 0.000 0.202 75 Q C 2.071 178.047 176.000 -0.040 0.000 0.977 75 Q CA 1.629 57.418 55.803 -0.024 0.000 0.850 75 Q CB -0.044 28.702 28.738 0.012 0.000 0.901 75 Q HN 0.381 nan 8.270 nan 0.000 0.429 76 I N 0.343 120.855 120.570 -0.097 0.000 2.202 76 I HA -0.272 3.898 4.170 0.001 0.000 0.242 76 I C 2.214 178.259 176.117 -0.119 0.000 1.091 76 I CA 0.837 62.014 61.300 -0.204 0.000 1.368 76 I CB -0.101 37.607 38.000 -0.488 0.000 1.058 76 I HN 0.180 nan 8.210 nan 0.000 0.410 77 Q N 0.341 120.089 119.800 -0.087 0.000 2.123 77 Q HA -0.029 4.311 4.340 0.001 0.000 0.199 77 Q C 2.098 178.083 176.000 -0.024 0.000 0.966 77 Q CA 1.448 57.223 55.803 -0.046 0.000 0.845 77 Q CB -0.676 28.041 28.738 -0.035 0.000 0.907 77 Q HN 0.522 nan 8.270 nan 0.000 0.439 78 G N 0.638 109.424 108.800 -0.024 0.000 3.181 78 G HA2 -0.047 3.913 3.960 0.001 0.000 0.219 78 G HA3 -0.047 3.913 3.960 0.001 0.000 0.219 78 G C 0.239 175.136 174.900 -0.005 0.000 1.182 78 G CA -0.207 44.885 45.100 -0.013 0.000 0.791 78 G HN 0.082 nan 8.290 nan 0.000 0.537 79 N N 0.501 119.199 118.700 -0.002 0.000 2.491 79 N HA 0.110 4.850 4.740 0.001 0.000 0.274 79 N C 1.206 176.734 175.510 0.030 0.000 1.023 79 N CA 0.022 53.081 53.050 0.014 0.000 0.902 79 N CB 1.856 40.355 38.487 0.020 0.000 1.267 79 N HN -0.005 nan 8.380 nan 0.000 0.503 80 S N 3.348 119.067 115.700 0.032 0.000 2.489 80 S HA 0.012 4.483 4.470 0.001 0.000 0.228 80 S C 1.914 176.555 174.600 0.067 0.000 0.995 80 S CA 0.155 58.380 58.200 0.043 0.000 0.934 80 S CB -0.097 63.121 63.200 0.031 0.000 0.771 80 S HN 0.560 nan 8.310 nan 0.000 0.522 81 L N 0.706 121.968 121.223 0.065 0.000 2.027 81 L HA -0.021 4.319 4.340 0.001 0.000 0.206 81 L C 2.554 179.517 176.870 0.155 0.000 1.074 81 L CA 1.208 56.099 54.840 0.085 0.000 0.745 81 L CB -0.717 41.371 42.059 0.049 0.000 0.898 81 L HN 0.311 nan 8.230 nan 0.000 0.433 82 L N -0.388 120.927 121.223 0.152 0.000 2.056 82 L HA -0.178 4.163 4.340 0.001 0.000 0.207 82 L C 2.935 179.986 176.870 0.302 0.000 1.078 82 L CA 1.577 56.563 54.840 0.244 0.000 0.749 82 L CB -0.624 41.499 42.059 0.107 0.000 0.901 82 L HN 0.378 nan 8.230 nan 0.000 0.433 83 S N -0.396 115.395 115.700 0.151 0.000 2.387 83 S HA -0.219 4.252 4.470 0.001 0.000 0.226 83 S C 1.891 176.602 174.600 0.184 0.000 1.026 83 S CA 1.224 59.505 58.200 0.134 0.000 0.972 83 S CB -0.190 63.041 63.200 0.052 0.000 0.814 83 S HN 0.409 nan 8.310 nan 0.000 0.477 84 E N 0.953 121.250 120.200 0.161 0.000 2.110 84 E HA -0.134 4.216 4.350 0.001 0.000 0.193 84 E C 1.669 178.371 176.600 0.170 0.000 0.988 84 E CA 1.456 57.935 56.400 0.132 0.000 0.804 84 E CB -0.728 29.030 29.700 0.097 0.000 0.745 84 E HN 0.680 nan 8.360 nan 0.000 0.458 85 F N -0.606 119.415 119.950 0.118 0.000 2.146 85 F HA -0.060 4.467 4.527 0.001 0.000 0.298 85 F C 1.683 177.515 175.800 0.055 0.000 1.096 85 F CA 1.337 59.385 58.000 0.080 0.000 1.275 85 F CB -0.290 38.775 39.000 0.107 0.000 1.008 85 F HN 0.042 nan 8.300 nan 0.000 0.480 86 F N 0.986 121.055 119.950 0.198 0.000 2.134 86 F HA -0.231 4.297 4.527 0.001 0.000 0.299 86 F C 2.694 178.460 175.800 -0.056 0.000 1.097 86 F CA 2.002 60.039 58.000 0.062 0.000 1.264 86 F CB -1.010 38.030 39.000 0.067 0.000 1.001 86 F HN 0.013 nan 8.300 nan 0.000 0.479 87 T N -1.615 113.019 114.554 0.132 0.000 2.746 87 T HA -0.165 4.185 4.350 0.001 0.000 0.267 87 T C 1.859 176.533 174.700 -0.043 0.000 1.039 87 T CA 1.015 63.141 62.100 0.044 0.000 1.142 87 T CB -0.206 68.694 68.868 0.052 0.000 0.866 87 T HN 0.060 nan 8.240 nan 0.000 0.444 88 K N 1.223 121.556 120.400 -0.111 0.000 2.186 88 K HA 0.021 4.342 4.320 0.001 0.000 0.202 88 K C 2.561 179.004 176.600 -0.262 0.000 1.052 88 K CA 1.268 57.455 56.287 -0.165 0.000 0.965 88 K CB -0.389 32.008 32.500 -0.172 0.000 0.746 88 K HN 0.602 nan 8.250 nan 0.000 0.457 89 Q N 1.527 121.050 119.800 -0.461 0.000 2.170 89 Q HA -0.182 4.158 4.340 0.001 0.000 0.203 89 Q C 2.005 177.872 176.000 -0.222 0.000 0.976 89 Q CA 1.771 57.290 55.803 -0.473 0.000 0.858 89 Q CB -0.346 27.906 28.738 -0.810 0.000 0.907 89 Q HN 0.311 nan 8.270 nan 0.000 0.433 90 Q N 0.008 119.717 119.800 -0.152 0.000 2.061 90 Q HA -0.241 4.100 4.340 0.001 0.000 0.204 90 Q C 2.196 178.177 176.000 -0.032 0.000 0.984 90 Q CA 2.187 57.952 55.803 -0.063 0.000 0.846 90 Q CB -0.040 28.685 28.738 -0.021 0.000 0.902 90 Q HN 0.697 nan 8.270 nan 0.000 0.421 91 Q N -0.381 119.403 119.800 -0.027 0.000 2.119 91 Q HA -0.156 4.185 4.340 0.001 0.000 0.201 91 Q C 2.054 178.115 176.000 0.102 0.000 0.972 91 Q CA 1.109 56.930 55.803 0.030 0.000 0.847 91 Q CB -0.085 28.672 28.738 0.031 0.000 0.903 91 Q HN 0.328 nan 8.270 nan 0.000 0.433 92 L N 0.582 121.831 121.223 0.044 0.000 2.109 92 L HA -0.011 4.329 4.340 0.001 0.000 0.207 92 L C 2.146 179.094 176.870 0.131 0.000 1.086 92 L CA 1.623 56.524 54.840 0.102 0.000 0.760 92 L CB -0.687 41.362 42.059 -0.017 0.000 0.910 92 L HN 0.107 nan 8.230 nan 0.000 0.437 93 A N -0.035 122.807 122.820 0.037 0.000 1.917 93 A HA -0.257 4.064 4.320 0.001 0.000 0.219 93 A C 2.167 179.774 177.584 0.037 0.000 1.182 93 A CA 2.353 54.403 52.037 0.022 0.000 0.633 93 A CB -0.947 18.043 19.000 -0.017 0.000 0.819 93 A HN 0.472 nan 8.150 nan 0.000 0.448 94 I N -1.839 118.741 120.570 0.016 0.000 2.208 94 I HA -0.286 3.884 4.170 0.001 0.000 0.245 94 I C 2.314 178.375 176.117 -0.093 0.000 1.097 94 I CA 1.527 62.782 61.300 -0.074 0.000 1.363 94 I CB -0.647 37.256 38.000 -0.163 0.000 1.051 94 I HN 0.420 nan 8.210 nan 0.000 0.413 95 Y N -0.692 119.610 120.300 0.003 0.000 2.181 95 Y HA -0.227 4.323 4.550 0.001 0.000 0.288 95 Y C 2.301 178.210 175.900 0.015 0.000 1.146 95 Y CA 1.076 59.183 58.100 0.011 0.000 1.164 95 Y CB -0.469 38.001 38.460 0.017 0.000 0.982 95 Y HN 0.063 nan 8.280 nan 0.000 0.515 96 L N -0.384 120.943 121.223 0.173 0.000 2.027 96 L HA -0.193 4.147 4.340 0.001 0.000 0.206 96 L C 2.636 179.539 176.870 0.054 0.000 1.074 96 L CA 2.148 57.045 54.840 0.094 0.000 0.745 96 L CB -1.466 40.632 42.059 0.064 0.000 0.898 96 L HN 0.315 nan 8.230 nan 0.000 0.433 97 S N -1.628 114.093 115.700 0.036 0.000 2.402 97 S HA -0.167 4.304 4.470 0.001 0.000 0.229 97 S C 1.720 176.336 174.600 0.028 0.000 1.021 97 S CA 1.068 59.281 58.200 0.020 0.000 0.974 97 S CB -0.506 62.696 63.200 0.004 0.000 0.800 97 S HN 0.365 nan 8.310 nan 0.000 0.484 98 D N 1.797 122.209 120.400 0.020 0.000 2.149 98 D HA 0.008 4.648 4.640 0.001 0.000 0.198 98 D C 1.797 178.137 176.300 0.066 0.000 0.990 98 D CA 1.075 55.089 54.000 0.023 0.000 0.839 98 D CB -0.365 40.431 40.800 -0.006 0.000 0.948 98 D HN 0.480 nan 8.370 nan 0.000 0.460 99 I N 0.968 121.598 120.570 0.099 0.000 2.163 99 I HA -0.217 3.954 4.170 0.001 0.000 0.240 99 I C 2.508 178.757 176.117 0.219 0.000 1.081 99 I CA 0.974 62.363 61.300 0.149 0.000 1.353 99 I CB -0.374 37.717 38.000 0.153 0.000 1.054 99 I HN 0.050 nan 8.210 nan 0.000 0.407 100 E N 2.204 122.504 120.200 0.167 0.000 2.113 100 E HA -0.399 3.951 4.350 0.001 0.000 0.210 100 E C 2.114 178.823 176.600 0.181 0.000 1.040 100 E CA 2.463 58.965 56.400 0.172 0.000 0.847 100 E CB -0.317 29.415 29.700 0.052 0.000 0.755 100 E HN 0.460 nan 8.360 nan 0.000 0.459 101 K N 0.142 120.604 120.400 0.103 0.000 2.001 101 K HA -0.101 4.220 4.320 0.001 0.000 0.208 101 K C 2.468 179.100 176.600 0.053 0.000 1.048 101 K CA 1.584 57.909 56.287 0.064 0.000 0.932 101 K CB -0.175 32.346 32.500 0.035 0.000 0.715 101 K HN 0.237 nan 8.250 nan 0.000 0.437 102 I N 0.452 121.053 120.570 0.052 0.000 2.394 102 I HA -0.210 3.960 4.170 0.001 0.000 0.251 102 I C 1.764 177.870 176.117 -0.018 0.000 1.136 102 I CA 0.742 62.053 61.300 0.019 0.000 1.425 102 I CB 0.230 38.242 38.000 0.020 0.000 1.079 102 I HN 0.027 nan 8.210 nan 0.000 0.425 103 V N -1.587 118.321 119.914 -0.010 0.000 3.013 103 V HA 0.085 4.206 4.120 0.001 0.000 0.238 103 V C 1.518 177.392 176.094 -0.367 0.000 1.161 103 V CA 0.769 62.932 62.300 -0.228 0.000 1.170 103 V CB -0.140 31.473 31.823 -0.350 0.000 0.917 103 V HN 0.164 nan 8.190 nan 0.000 0.478 104 F N 0.273 120.215 119.950 -0.013 0.000 2.514 104 F HA 0.233 4.761 4.527 0.001 0.000 0.281 104 F C 2.305 178.099 175.800 -0.009 0.000 1.060 104 F CA 0.660 58.652 58.000 -0.013 0.000 1.397 104 F CB -0.007 38.985 39.000 -0.012 0.000 1.129 104 F HN -0.013 nan 8.300 nan 0.000 0.620 105 E N 0.881 121.186 120.200 0.174 0.000 2.097 105 E HA -0.209 4.141 4.350 0.001 0.000 0.196 105 E C -0.775 175.853 176.600 0.047 0.000 1.000 105 E CA 1.674 58.129 56.400 0.091 0.000 0.804 105 E CB -0.980 28.761 29.700 0.069 0.000 0.740 105 E HN 0.192 nan 8.360 nan 0.000 0.454 106 P HA -0.204 nan 4.420 nan 0.000 0.216 106 P C 1.570 178.870 177.300 -0.000 0.000 1.153 106 P CA 1.044 64.144 63.100 0.001 0.000 0.858 106 P CB -0.041 31.647 31.700 -0.020 0.000 0.789 107 V N -0.877 119.035 119.914 -0.003 0.000 2.307 107 V HA -0.226 3.894 4.120 0.001 0.000 0.245 107 V C 2.195 178.300 176.094 0.018 0.000 1.045 107 V CA 2.516 64.816 62.300 0.001 0.000 1.024 107 V CB -1.225 30.596 31.823 -0.004 0.000 0.651 107 V HN 0.059 nan 8.190 nan 0.000 0.449 108 S N -0.250 115.470 115.700 0.035 0.000 2.383 108 S HA -0.186 4.284 4.470 0.001 0.000 0.229 108 S C 1.856 176.469 174.600 0.021 0.000 1.030 108 S CA 1.632 59.852 58.200 0.033 0.000 1.002 108 S CB -0.399 62.828 63.200 0.045 0.000 0.829 108 S HN 0.706 nan 8.310 nan 0.000 0.467 109 E N 0.994 121.205 120.200 0.018 0.000 2.204 109 E HA -0.060 4.290 4.350 0.001 0.000 0.195 109 E C 1.941 178.545 176.600 0.007 0.000 0.990 109 E CA 0.447 56.854 56.400 0.012 0.000 0.821 109 E CB -0.332 29.373 29.700 0.010 0.000 0.750 109 E HN 0.503 nan 8.360 nan 0.000 0.477 110 L N 0.054 121.281 121.223 0.007 0.000 2.189 110 L HA -0.213 4.128 4.340 0.001 0.000 0.214 110 L C 2.041 178.914 176.870 0.005 0.000 1.097 110 L CA 0.919 55.762 54.840 0.004 0.000 0.764 110 L CB -0.332 41.729 42.059 0.003 0.000 0.900 110 L HN 0.121 nan 8.230 nan 0.000 0.436 111 L N -1.907 119.320 121.223 0.008 0.000 2.554 111 L HA 0.104 4.444 4.340 0.001 0.000 0.225 111 L C 0.931 177.805 176.870 0.006 0.000 1.104 111 L CA 0.327 55.171 54.840 0.007 0.000 0.866 111 L CB -0.185 41.879 42.059 0.009 0.000 1.047 111 L HN -0.025 nan 8.230 nan 0.000 0.468 112 K N 0.000 120.404 120.400 0.006 0.000 2.780 112 K HA 0.000 4.320 4.320 0.001 0.000 0.191 112 K CA 0.000 56.290 56.287 0.004 0.000 0.838 112 K CB 0.000 32.503 32.500 0.005 0.000 1.064 112 K HN 0.000 nan 8.250 nan 0.000 0.543