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 3nxa_1_C DATA FIRST_RESID 5 DATA SEQUENCE YTELEKAVIV LVENFYKYVS KYSLVKNKIS KSSFREMLQK ELNHMLSDTG DATA SEQUENCE NRKAADKLIQ NLDANHDGRI SFDEYWTLIG GITGPIAKLI HEQEQQS 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 5 Y HA 0.000 nan 4.550 nan 0.000 0.201 5 Y C 0.000 175.914 175.900 0.024 0.000 1.272 5 Y CA 0.000 58.113 58.100 0.022 0.000 1.940 5 Y CB 0.000 38.470 38.460 0.017 0.000 1.050 6 T N 1.444 116.043 114.554 0.076 0.000 2.923 6 T HA 0.211 4.561 4.350 -0.000 0.000 0.281 6 T C 0.929 175.644 174.700 0.024 0.000 0.995 6 T CA -0.671 61.469 62.100 0.067 0.000 0.985 6 T CB 1.381 70.288 68.868 0.066 0.000 1.114 6 T HN 0.672 nan 8.240 nan 0.000 0.548 7 E N 0.283 120.503 120.200 0.033 0.000 2.158 7 E HA -0.034 4.316 4.350 -0.000 0.000 0.191 7 E C 1.968 178.590 176.600 0.038 0.000 0.982 7 E CA 0.498 56.912 56.400 0.024 0.000 0.823 7 E CB -0.058 29.660 29.700 0.030 0.000 0.766 7 E HN 0.337 nan 8.360 nan 0.000 0.468 8 L N 1.550 122.803 121.223 0.049 0.000 2.275 8 L HA -0.120 4.220 4.340 -0.000 0.000 0.215 8 L C 1.625 178.537 176.870 0.070 0.000 1.119 8 L CA 1.641 56.519 54.840 0.064 0.000 0.790 8 L CB -0.049 42.048 42.059 0.064 0.000 0.919 8 L HN -0.019 nan 8.230 nan 0.000 0.443 9 E N -0.274 119.957 120.200 0.052 0.000 2.086 9 E HA -0.147 4.203 4.350 -0.000 0.000 0.190 9 E C 1.924 178.549 176.600 0.042 0.000 0.975 9 E CA 1.071 57.499 56.400 0.048 0.000 0.813 9 E CB -0.100 29.624 29.700 0.039 0.000 0.768 9 E HN 0.573 nan 8.360 nan 0.000 0.457 10 K N 0.774 121.184 120.400 0.018 0.000 2.283 10 K HA 0.060 4.380 4.320 -0.000 0.000 0.202 10 K C 2.073 178.708 176.600 0.059 0.000 1.048 10 K CA 1.102 57.398 56.287 0.014 0.000 0.948 10 K CB -0.029 32.448 32.500 -0.039 0.000 0.742 10 K HN 0.023 nan 8.250 nan 0.000 0.458 11 A N 1.951 124.817 122.820 0.076 0.000 1.872 11 A HA -0.026 4.294 4.320 -0.000 0.000 0.214 11 A C 2.438 180.125 177.584 0.171 0.000 1.187 11 A CA 1.027 53.128 52.037 0.106 0.000 0.614 11 A CB -0.657 18.401 19.000 0.096 0.000 0.826 11 A HN 0.092 nan 8.150 nan 0.000 0.442 12 V N 0.637 120.666 119.914 0.192 0.000 2.380 12 V HA -0.281 3.839 4.120 -0.000 0.000 0.251 12 V C 2.415 178.636 176.094 0.211 0.000 1.063 12 V CA 1.842 64.292 62.300 0.250 0.000 1.055 12 V CB -0.765 31.167 31.823 0.182 0.000 0.657 12 V HN 0.493 nan 8.190 nan 0.000 0.455 13 I N -0.377 120.277 120.570 0.139 0.000 2.142 13 I HA -0.160 4.010 4.170 -0.000 0.000 0.240 13 I C 2.466 178.681 176.117 0.164 0.000 1.078 13 I CA 1.274 62.645 61.300 0.118 0.000 1.343 13 I CB -1.262 36.776 38.000 0.063 0.000 1.046 13 I HN 0.121 nan 8.210 nan 0.000 0.405 14 V N 0.614 120.621 119.914 0.155 0.000 2.255 14 V HA -0.296 3.824 4.120 -0.000 0.000 0.247 14 V C 2.641 178.890 176.094 0.260 0.000 1.051 14 V CA 1.671 64.074 62.300 0.172 0.000 1.018 14 V CB -0.656 31.248 31.823 0.134 0.000 0.641 14 V HN 0.272 nan 8.190 nan 0.000 0.445 15 L N -0.451 120.964 121.223 0.321 0.000 2.021 15 L HA -0.227 4.112 4.340 -0.000 0.000 0.215 15 L C 2.382 179.636 176.870 0.639 0.000 1.074 15 L CA 1.864 56.997 54.840 0.490 0.000 0.760 15 L CB -0.709 41.674 42.059 0.540 0.000 0.889 15 L HN 0.191 nan 8.230 nan 0.000 0.433 16 V N -0.570 119.676 119.914 0.552 0.000 2.220 16 V HA -0.360 3.760 4.120 -0.000 0.000 0.250 16 V C 2.449 178.791 176.094 0.414 0.000 1.056 16 V CA 2.183 64.750 62.300 0.446 0.000 1.016 16 V CB -0.788 31.149 31.823 0.190 0.000 0.639 16 V HN 0.492 nan 8.190 nan 0.000 0.446 17 E N 0.230 120.615 120.200 0.310 0.000 2.204 17 E HA -0.225 4.125 4.350 -0.000 0.000 0.195 17 E C 2.039 178.787 176.600 0.246 0.000 0.990 17 E CA 1.481 58.045 56.400 0.273 0.000 0.821 17 E CB -0.578 29.225 29.700 0.172 0.000 0.750 17 E HN 0.797 nan 8.360 nan 0.000 0.477 18 N N 0.312 119.169 118.700 0.262 0.000 2.270 18 N HA -0.155 4.585 4.740 -0.000 0.000 0.181 18 N C 1.639 177.238 175.510 0.148 0.000 1.016 18 N CA 0.474 53.673 53.050 0.248 0.000 0.870 18 N CB -0.222 38.437 38.487 0.287 0.000 0.979 18 N HN 0.034 nan 8.380 nan 0.000 0.431 19 F N 0.452 120.275 119.950 -0.211 0.000 2.102 19 F HA -0.140 4.387 4.527 -0.000 0.000 0.298 19 F C 1.318 176.889 175.800 -0.381 0.000 1.105 19 F CA 1.445 59.048 58.000 -0.662 0.000 1.239 19 F CB -0.722 37.741 39.000 -0.895 0.000 0.991 19 F HN 0.080 nan 8.300 nan 0.000 0.474 20 Y N 0.720 120.977 120.300 -0.073 0.000 2.403 20 Y HA -0.188 4.362 4.550 -0.000 0.000 0.291 20 Y C 2.388 178.193 175.900 -0.157 0.000 1.143 20 Y CA 1.709 59.726 58.100 -0.137 0.000 1.257 20 Y CB -0.766 37.693 38.460 -0.003 0.000 0.984 20 Y HN 0.194 nan 8.280 nan 0.000 0.550 21 K N -0.861 119.555 120.400 0.026 0.000 2.432 21 K HA -0.095 4.225 4.320 -0.000 0.000 0.196 21 K C 0.292 176.702 176.600 -0.317 0.000 1.038 21 K CA 1.070 57.291 56.287 -0.111 0.000 0.986 21 K CB -0.190 32.259 32.500 -0.085 0.000 0.782 21 K HN 0.347 nan 8.250 nan 0.000 0.485 22 Y N 0.474 120.626 120.300 -0.248 0.000 2.584 22 Y HA 0.218 4.768 4.550 -0.000 0.000 0.254 22 Y C -0.280 175.430 175.900 -0.316 0.000 1.177 22 Y CA -0.880 57.071 58.100 -0.249 0.000 1.216 22 Y CB 1.102 39.418 38.460 -0.241 0.000 1.172 22 Y HN -0.241 nan 8.280 nan 0.000 0.529 23 V N 1.382 121.153 119.914 -0.239 0.000 2.509 23 V HA -0.093 4.027 4.120 -0.000 0.000 0.297 23 V C 0.851 176.875 176.094 -0.116 0.000 1.014 23 V CA 0.167 62.359 62.300 -0.179 0.000 1.127 23 V CB 0.132 31.898 31.823 -0.094 0.000 0.925 23 V HN 0.281 nan 8.190 nan 0.000 0.480 24 S N 3.885 119.535 115.700 -0.083 0.000 2.569 24 S HA 0.075 4.545 4.470 -0.000 0.000 0.274 24 S C 0.403 174.932 174.600 -0.119 0.000 1.353 24 S CA -0.242 57.913 58.200 -0.074 0.000 1.023 24 S CB 0.200 63.387 63.200 -0.022 0.000 0.876 24 S HN 0.748 nan 8.310 nan 0.000 0.540 25 K N 0.896 121.192 120.400 -0.173 0.000 2.448 25 K HA 0.053 4.373 4.320 -0.000 0.000 0.278 25 K C -0.686 175.734 176.600 -0.301 0.000 1.009 25 K CA 0.190 56.228 56.287 -0.416 0.000 0.995 25 K CB -0.067 32.116 32.500 -0.528 0.000 0.917 25 K HN 0.579 nan 8.250 nan 0.000 0.481 26 Y N -0.456 119.837 120.300 -0.013 0.000 4.729 26 Y HA -0.306 4.244 4.550 -0.000 0.000 0.239 26 Y C 0.410 176.309 175.900 -0.001 0.000 1.043 26 Y CA 0.746 58.842 58.100 -0.006 0.000 2.045 26 Y CB -2.537 35.919 38.460 -0.006 0.000 1.599 26 Y HN 0.549 nan 8.280 nan 0.000 0.655 27 S N 0.665 116.412 115.700 0.078 0.000 2.558 27 S HA 0.107 4.577 4.470 -0.000 0.000 0.293 27 S C 1.266 175.910 174.600 0.073 0.000 1.292 27 S CA 0.021 58.259 58.200 0.062 0.000 1.063 27 S CB 0.434 63.648 63.200 0.024 0.000 0.831 27 S HN 0.413 nan 8.310 nan 0.000 0.499 28 L N 4.348 125.610 121.223 0.065 0.000 2.610 28 L HA 0.180 4.520 4.340 -0.000 0.000 0.232 28 L C 0.008 176.911 176.870 0.055 0.000 1.149 28 L CA 0.193 55.067 54.840 0.057 0.000 0.872 28 L CB 0.225 42.314 42.059 0.049 0.000 0.992 28 L HN 0.477 nan 8.230 nan 0.000 0.447 29 V N 0.010 119.957 119.914 0.056 0.000 2.791 29 V HA 0.084 4.204 4.120 -0.000 0.000 0.258 29 V C 0.726 176.868 176.094 0.080 0.000 0.875 29 V CA -0.545 61.795 62.300 0.066 0.000 0.922 29 V CB 1.184 33.042 31.823 0.058 0.000 1.034 29 V HN 0.129 nan 8.190 nan 0.000 0.492 30 K N 1.274 121.728 120.400 0.090 0.000 2.574 30 K HA 0.090 4.409 4.320 -0.000 0.000 0.193 30 K C 0.593 177.329 176.600 0.228 0.000 1.035 30 K CA 0.550 56.903 56.287 0.110 0.000 0.982 30 K CB 0.142 32.694 32.500 0.086 0.000 0.795 30 K HN 0.510 nan 8.250 nan 0.000 0.491 31 N N 1.282 120.128 118.700 0.244 0.000 2.389 31 N HA 0.094 4.833 4.740 -0.000 0.000 0.260 31 N C -0.827 174.855 175.510 0.287 0.000 1.191 31 N CA 0.078 53.342 53.050 0.357 0.000 0.885 31 N CB 0.863 39.538 38.487 0.313 0.000 1.162 31 N HN 0.025 nan 8.380 nan 0.000 0.512 32 K N 0.691 121.191 120.400 0.166 0.000 2.464 32 K HA 0.533 4.853 4.320 -0.000 0.000 0.253 32 K C -0.269 176.301 176.600 -0.050 0.000 0.933 32 K CA -0.651 55.712 56.287 0.128 0.000 0.801 32 K CB 2.545 35.099 32.500 0.090 0.000 1.271 32 K HN 0.052 nan 8.250 nan 0.000 0.430 33 I N -1.638 118.858 120.570 -0.123 0.000 2.822 33 I HA 0.555 4.725 4.170 -0.000 0.000 0.312 33 I C 0.157 176.243 176.117 -0.053 0.000 1.011 33 I CA -0.722 60.463 61.300 -0.190 0.000 1.105 33 I CB 1.951 39.704 38.000 -0.411 0.000 1.291 33 I HN 0.598 nan 8.210 nan 0.000 0.474 34 S N 2.284 117.971 115.700 -0.021 0.000 2.632 34 S HA 0.340 4.810 4.470 -0.000 0.000 0.267 34 S C 0.681 175.327 174.600 0.077 0.000 1.276 34 S CA -0.775 57.442 58.200 0.028 0.000 0.998 34 S CB 1.506 64.724 63.200 0.030 0.000 0.953 34 S HN 0.752 nan 8.310 nan 0.000 0.547 35 K N 1.009 121.462 120.400 0.089 0.000 2.152 35 K HA -0.118 4.202 4.320 -0.000 0.000 0.206 35 K C 2.412 179.077 176.600 0.108 0.000 1.048 35 K CA 1.645 58.006 56.287 0.123 0.000 0.933 35 K CB -0.507 32.041 32.500 0.080 0.000 0.721 35 K HN 0.814 nan 8.250 nan 0.000 0.447 36 S N 0.136 115.881 115.700 0.076 0.000 2.436 36 S HA -0.010 4.460 4.470 -0.000 0.000 0.228 36 S C 2.075 176.728 174.600 0.088 0.000 1.014 36 S CA 0.948 59.188 58.200 0.066 0.000 0.950 36 S CB 0.128 63.356 63.200 0.047 0.000 0.784 36 S HN 0.051 nan 8.310 nan 0.000 0.504 37 S N 0.914 116.673 115.700 0.099 0.000 2.414 37 S HA 0.195 4.665 4.470 -0.000 0.000 0.227 37 S C 1.278 175.950 174.600 0.121 0.000 1.022 37 S CA 0.326 58.611 58.200 0.141 0.000 0.958 37 S CB -0.535 62.733 63.200 0.114 0.000 0.797 37 S HN 0.527 nan 8.310 nan 0.000 0.493 38 F N 3.300 123.221 119.950 -0.048 0.000 2.091 38 F HA -0.089 4.438 4.527 -0.000 0.000 0.299 38 F C 2.169 177.907 175.800 -0.102 0.000 1.103 38 F CA 1.275 59.224 58.000 -0.086 0.000 1.228 38 F CB -0.607 38.381 39.000 -0.019 0.000 0.984 38 F HN 0.149 nan 8.300 nan 0.000 0.477 39 R N -0.320 120.243 120.500 0.105 0.000 2.115 39 R HA -0.146 4.194 4.340 -0.000 0.000 0.230 39 R C 1.919 178.220 176.300 0.001 0.000 1.111 39 R CA 1.322 57.417 56.100 -0.008 0.000 0.976 39 R CB -0.349 29.946 30.300 -0.009 0.000 0.870 39 R HN 0.211 nan 8.270 nan 0.000 0.445 40 E N 1.045 121.270 120.200 0.041 0.000 2.007 40 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 40 E C 1.865 178.464 176.600 -0.002 0.000 0.999 40 E CA 1.327 57.768 56.400 0.068 0.000 0.811 40 E CB -0.298 29.510 29.700 0.180 0.000 0.762 40 E HN 0.152 nan 8.360 nan 0.000 0.450 41 M N 0.089 119.533 119.600 -0.260 0.000 2.128 41 M HA -0.280 4.200 4.480 -0.000 0.000 0.253 41 M C 1.811 178.011 176.300 -0.167 0.000 1.079 41 M CA 1.643 56.594 55.300 -0.581 0.000 1.082 41 M CB -0.171 31.836 32.600 -0.990 0.000 1.335 41 M HN 0.165 nan 8.290 nan 0.000 0.401 42 L N -0.237 120.937 121.223 -0.081 0.000 2.072 42 L HA -0.206 4.134 4.340 -0.000 0.000 0.205 42 L C 2.563 179.392 176.870 -0.069 0.000 1.079 42 L CA 1.897 56.692 54.840 -0.074 0.000 0.752 42 L CB -0.760 41.224 42.059 -0.125 0.000 0.906 42 L HN 0.467 nan 8.230 nan 0.000 0.436 43 Q N 0.633 120.401 119.800 -0.055 0.000 2.096 43 Q HA -0.275 4.064 4.340 -0.000 0.000 0.204 43 Q C 2.053 178.030 176.000 -0.038 0.000 0.982 43 Q CA 2.051 57.828 55.803 -0.043 0.000 0.850 43 Q CB 0.028 28.751 28.738 -0.024 0.000 0.901 43 Q HN 0.085 nan 8.270 nan 0.000 0.422 44 K N -0.424 119.974 120.400 -0.002 0.000 2.166 44 K HA -0.006 4.314 4.320 -0.000 0.000 0.201 44 K C 1.223 177.826 176.600 0.005 0.000 1.052 44 K CA 1.263 57.564 56.287 0.023 0.000 0.969 44 K CB 0.383 32.951 32.500 0.114 0.000 0.761 44 K HN 0.216 nan 8.250 nan 0.000 0.459 45 E N -0.500 119.702 120.200 0.004 0.000 2.489 45 E HA 0.150 4.500 4.350 -0.000 0.000 0.204 45 E C 0.239 176.832 176.600 -0.011 0.000 1.006 45 E CA 0.187 56.601 56.400 0.024 0.000 0.936 45 E CB 0.871 30.603 29.700 0.054 0.000 1.002 45 E HN 0.217 nan 8.360 nan 0.000 0.488 46 L N 2.341 123.533 121.223 -0.053 0.000 3.288 46 L HA 0.164 4.504 4.340 -0.000 0.000 0.293 46 L C 1.067 177.870 176.870 -0.113 0.000 1.294 46 L CA -0.169 54.635 54.840 -0.060 0.000 1.006 46 L CB 0.249 42.277 42.059 -0.051 0.000 1.407 46 L HN -0.039 nan 8.230 nan 0.000 0.592 47 N N -0.990 117.578 118.700 -0.221 0.000 2.354 47 N HA -0.155 4.585 4.740 -0.000 0.000 0.179 47 N C 1.389 176.752 175.510 -0.246 0.000 1.021 47 N CA 1.101 54.008 53.050 -0.238 0.000 0.887 47 N CB -0.178 38.144 38.487 -0.274 0.000 0.974 47 N HN 0.421 nan 8.380 nan 0.000 0.437 48 H N 0.761 119.828 119.070 -0.005 0.000 2.317 48 H HA 0.087 4.643 4.556 -0.000 0.000 0.304 48 H C 2.032 177.351 175.328 -0.015 0.000 1.067 48 H CA 0.907 56.950 56.048 -0.007 0.000 1.352 48 H CB -0.382 29.378 29.762 -0.003 0.000 1.398 48 H HN 0.188 nan 8.280 nan 0.000 0.510 49 M N 0.940 120.583 119.600 0.072 0.000 2.260 49 M HA -0.095 4.384 4.480 -0.000 0.000 0.261 49 M C 0.796 177.090 176.300 -0.011 0.000 1.066 49 M CA 1.409 56.724 55.300 0.025 0.000 1.082 49 M CB 0.040 32.643 32.600 0.005 0.000 1.388 49 M HN 0.088 nan 8.290 nan 0.000 0.419 50 L N -0.726 120.479 121.223 -0.030 0.000 3.110 50 L HA 0.218 4.558 4.340 -0.000 0.000 0.266 50 L C 1.469 178.317 176.870 -0.036 0.000 1.257 50 L CA -0.232 54.582 54.840 -0.044 0.000 1.038 50 L CB -0.105 41.915 42.059 -0.065 0.000 1.395 50 L HN 0.258 nan 8.230 nan 0.000 0.566 51 S N -2.912 112.778 115.700 -0.017 0.000 2.558 51 S HA -0.043 4.427 4.470 -0.000 0.000 0.217 51 S C 0.502 175.096 174.600 -0.010 0.000 0.975 51 S CA -0.349 57.844 58.200 -0.012 0.000 0.912 51 S CB -0.272 62.936 63.200 0.014 0.000 0.776 51 S HN 0.480 nan 8.310 nan 0.000 0.526 52 D N 1.037 121.430 120.400 -0.012 0.000 2.372 52 D HA 0.245 4.885 4.640 -0.000 0.000 0.243 52 D C 1.082 177.369 176.300 -0.022 0.000 1.121 52 D CA 0.229 54.220 54.000 -0.015 0.000 0.898 52 D CB 1.115 41.905 40.800 -0.016 0.000 1.202 52 D HN -0.033 nan 8.370 nan 0.000 0.428 53 T N 2.150 116.692 114.554 -0.021 0.000 2.701 53 T HA -0.013 4.337 4.350 -0.000 0.000 0.263 53 T C 1.862 176.545 174.700 -0.029 0.000 1.040 53 T CA 1.112 63.198 62.100 -0.024 0.000 1.147 53 T CB -0.651 68.206 68.868 -0.019 0.000 0.865 53 T HN 0.642 nan 8.240 nan 0.000 0.426 54 G N 2.421 111.205 108.800 -0.026 0.000 2.469 54 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.219 54 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.219 54 G C 1.643 176.521 174.900 -0.037 0.000 1.150 54 G CA 0.897 45.980 45.100 -0.029 0.000 0.763 54 G HN 0.397 nan 8.290 nan 0.000 0.561 55 N N 0.373 119.050 118.700 -0.038 0.000 2.106 55 N HA -0.081 4.659 4.740 -0.000 0.000 0.188 55 N C 2.152 177.627 175.510 -0.059 0.000 1.029 55 N CA 1.170 54.191 53.050 -0.047 0.000 0.848 55 N CB -0.430 38.030 38.487 -0.045 0.000 1.007 55 N HN 0.442 nan 8.380 nan 0.000 0.423 56 R N 1.436 121.904 120.500 -0.055 0.000 2.092 56 R HA 0.026 4.366 4.340 -0.000 0.000 0.231 56 R C 1.994 178.254 176.300 -0.065 0.000 1.119 56 R CA 1.103 57.165 56.100 -0.063 0.000 0.970 56 R CB 0.027 30.295 30.300 -0.054 0.000 0.864 56 R HN 0.065 nan 8.270 nan 0.000 0.440 57 K N -0.179 120.188 120.400 -0.054 0.000 2.103 57 K HA -0.118 4.202 4.320 -0.000 0.000 0.207 57 K C 1.784 178.347 176.600 -0.063 0.000 1.048 57 K CA 1.424 57.679 56.287 -0.053 0.000 0.930 57 K CB -0.058 32.417 32.500 -0.041 0.000 0.716 57 K HN 0.312 nan 8.250 nan 0.000 0.444 58 A N 0.505 123.286 122.820 -0.065 0.000 1.970 58 A HA 0.049 4.369 4.320 -0.000 0.000 0.216 58 A C 2.144 179.674 177.584 -0.090 0.000 1.170 58 A CA 1.334 53.331 52.037 -0.068 0.000 0.645 58 A CB -0.270 18.692 19.000 -0.062 0.000 0.816 58 A HN 0.369 nan 8.150 nan 0.000 0.447 59 A N 1.456 124.213 122.820 -0.105 0.000 1.832 59 A HA -0.106 4.214 4.320 -0.000 0.000 0.214 59 A C 1.845 179.330 177.584 -0.166 0.000 1.204 59 A CA 1.874 53.824 52.037 -0.146 0.000 0.606 59 A CB -0.847 18.063 19.000 -0.149 0.000 0.849 59 A HN 0.613 nan 8.150 nan 0.000 0.445 60 D N 0.410 120.727 120.400 -0.139 0.000 2.242 60 D HA -0.322 4.318 4.640 -0.000 0.000 0.190 60 D C 1.647 177.880 176.300 -0.111 0.000 1.012 60 D CA 2.432 56.358 54.000 -0.123 0.000 0.875 60 D CB -0.616 40.132 40.800 -0.086 0.000 0.922 60 D HN 0.585 nan 8.370 nan 0.000 0.448 61 K N -0.089 120.256 120.400 -0.092 0.000 2.228 61 K HA 0.015 4.334 4.320 -0.000 0.000 0.202 61 K C 2.544 179.095 176.600 -0.081 0.000 1.051 61 K CA 0.354 56.597 56.287 -0.073 0.000 0.960 61 K CB -0.103 32.360 32.500 -0.061 0.000 0.743 61 K HN 0.245 nan 8.250 nan 0.000 0.458 62 L N 1.100 122.259 121.223 -0.105 0.000 2.129 62 L HA -0.229 4.111 4.340 -0.000 0.000 0.212 62 L C 2.201 179.001 176.870 -0.117 0.000 1.087 62 L CA 1.272 56.044 54.840 -0.113 0.000 0.757 62 L CB -0.417 41.554 42.059 -0.147 0.000 0.896 62 L HN 0.235 nan 8.230 nan 0.000 0.434 63 I N -1.636 118.845 120.570 -0.149 0.000 2.400 63 I HA -0.164 4.005 4.170 -0.000 0.000 0.248 63 I C 2.547 178.625 176.117 -0.064 0.000 1.109 63 I CA 0.497 61.714 61.300 -0.138 0.000 1.425 63 I CB -0.456 37.419 38.000 -0.209 0.000 1.094 63 I HN 0.236 nan 8.210 nan 0.000 0.425 64 Q N 0.948 120.712 119.800 -0.060 0.000 2.096 64 Q HA -0.232 4.108 4.340 -0.000 0.000 0.204 64 Q C 1.677 177.663 176.000 -0.023 0.000 0.982 64 Q CA 1.668 57.450 55.803 -0.034 0.000 0.850 64 Q CB -0.620 28.097 28.738 -0.035 0.000 0.901 64 Q HN 0.457 nan 8.270 nan 0.000 0.422 65 N N 0.041 118.723 118.700 -0.030 0.000 2.373 65 N HA -0.012 4.728 4.740 -0.000 0.000 0.181 65 N C -0.052 175.453 175.510 -0.008 0.000 1.082 65 N CA -0.112 52.926 53.050 -0.019 0.000 0.885 65 N CB 0.199 38.670 38.487 -0.026 0.000 0.977 65 N HN 0.061 nan 8.380 nan 0.000 0.462 66 L N 0.777 121.997 121.223 -0.005 0.000 2.426 66 L HA 0.258 4.597 4.340 -0.000 0.000 0.271 66 L C -0.243 176.640 176.870 0.022 0.000 1.169 66 L CA -0.422 54.427 54.840 0.015 0.000 0.836 66 L CB 0.419 42.498 42.059 0.034 0.000 1.112 66 L HN 0.012 nan 8.230 nan 0.000 0.465 67 D N 3.598 124.014 120.400 0.026 0.000 2.450 67 D HA 0.302 4.942 4.640 -0.000 0.000 0.247 67 D C -0.250 176.062 176.300 0.021 0.000 1.162 67 D CA 0.663 54.678 54.000 0.025 0.000 0.879 67 D CB 0.835 41.652 40.800 0.028 0.000 1.163 67 D HN 0.922 nan 8.370 nan 0.000 0.472 68 A N 4.430 127.258 122.820 0.014 0.000 2.484 68 A HA 0.107 4.426 4.320 -0.000 0.000 0.268 68 A C 0.810 178.386 177.584 -0.014 0.000 1.114 68 A CA -0.416 51.621 52.037 -0.001 0.000 0.780 68 A CB -0.036 18.967 19.000 0.004 0.000 1.061 68 A HN 0.666 nan 8.150 nan 0.000 0.505 69 N N 1.313 119.965 118.700 -0.080 0.000 2.251 69 N HA -0.041 4.699 4.740 -0.000 0.000 0.262 69 N C 1.580 177.057 175.510 -0.055 0.000 1.276 69 N CA 0.599 53.548 53.050 -0.168 0.000 0.897 69 N CB -0.176 37.995 38.487 -0.526 0.000 1.005 69 N HN 0.763 nan 8.380 nan 0.000 0.464 70 H N -0.919 118.170 119.070 0.032 0.000 2.518 70 H HA -0.063 4.493 4.556 -0.000 0.000 0.294 70 H C 0.223 175.569 175.328 0.031 0.000 1.083 70 H CA 1.160 57.225 56.048 0.029 0.000 1.264 70 H CB 0.063 29.842 29.762 0.029 0.000 1.370 70 H HN 0.502 nan 8.280 nan 0.000 0.560 71 D N -0.751 119.541 120.400 -0.180 0.000 2.448 71 D HA 0.091 4.730 4.640 -0.000 0.000 0.256 71 D C 1.362 177.625 176.300 -0.061 0.000 1.108 71 D CA 0.733 54.680 54.000 -0.088 0.000 0.848 71 D CB 0.758 41.523 40.800 -0.059 0.000 1.281 71 D HN 0.478 nan 8.370 nan 0.000 0.509 72 G N 2.077 110.833 108.800 -0.073 0.000 2.166 72 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.260 72 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.260 72 G C 0.411 175.302 174.900 -0.015 0.000 0.986 72 G CA 0.292 45.376 45.100 -0.026 0.000 0.683 72 G HN 0.130 nan 8.290 nan 0.000 0.527 73 R N -0.491 119.984 120.500 -0.041 0.000 2.598 73 R HA 0.652 4.992 4.340 -0.000 0.000 0.279 73 R C 0.602 176.904 176.300 0.003 0.000 0.984 73 R CA -1.054 55.040 56.100 -0.009 0.000 0.999 73 R CB 0.801 31.093 30.300 -0.014 0.000 1.114 73 R HN 0.271 nan 8.270 nan 0.000 0.493 74 I N 1.399 121.998 120.570 0.047 0.000 2.325 74 I HA 0.086 4.256 4.170 -0.000 0.000 0.291 74 I C 1.126 177.319 176.117 0.128 0.000 1.019 74 I CA -0.233 61.118 61.300 0.085 0.000 1.302 74 I CB 1.300 39.364 38.000 0.108 0.000 1.401 74 I HN 0.572 nan 8.210 nan 0.000 0.485 75 S N 5.567 121.322 115.700 0.092 0.000 2.632 75 S HA 0.179 4.649 4.470 -0.000 0.000 0.267 75 S C 1.031 175.563 174.600 -0.113 0.000 1.276 75 S CA -0.396 57.850 58.200 0.076 0.000 0.998 75 S CB 0.785 64.028 63.200 0.072 0.000 0.953 75 S HN 0.614 nan 8.310 nan 0.000 0.547 76 F N 1.526 121.104 119.950 -0.620 0.000 2.087 76 F HA -0.188 4.338 4.527 -0.000 0.000 0.299 76 F C 1.736 177.431 175.800 -0.175 0.000 1.100 76 F CA 2.441 59.890 58.000 -0.919 0.000 1.226 76 F CB -0.450 38.059 39.000 -0.819 0.000 0.983 76 F HN 0.642 nan 8.300 nan 0.000 0.479 77 D N 0.106 120.482 120.400 -0.041 0.000 2.178 77 D HA -0.152 4.488 4.640 -0.000 0.000 0.202 77 D C 2.036 178.337 176.300 0.002 0.000 0.974 77 D CA 1.454 55.441 54.000 -0.021 0.000 0.841 77 D CB -0.436 40.392 40.800 0.046 0.000 0.953 77 D HN 0.536 nan 8.370 nan 0.000 0.478 78 E N -0.525 119.687 120.200 0.020 0.000 2.285 78 E HA -0.138 4.212 4.350 -0.000 0.000 0.194 78 E C 1.754 178.413 176.600 0.098 0.000 0.997 78 E CA 0.241 56.682 56.400 0.068 0.000 0.845 78 E CB -0.084 29.670 29.700 0.089 0.000 0.782 78 E HN 0.449 nan 8.360 nan 0.000 0.491 79 Y N -0.085 120.137 120.300 -0.130 0.000 2.286 79 Y HA -0.154 4.396 4.550 -0.000 0.000 0.293 79 Y C 1.995 177.834 175.900 -0.102 0.000 1.124 79 Y CA 0.931 58.946 58.100 -0.140 0.000 1.178 79 Y CB -0.252 37.985 38.460 -0.371 0.000 1.010 79 Y HN 0.141 nan 8.280 nan 0.000 0.536 80 W N 1.610 122.549 121.300 -0.603 0.000 2.381 80 W HA -0.179 4.481 4.660 -0.000 0.000 0.301 80 W C 1.554 177.869 176.519 -0.341 0.000 1.205 80 W CA 2.325 59.280 57.345 -0.651 0.000 1.285 80 W CB -0.569 28.545 29.460 -0.577 0.000 1.133 80 W HN 0.102 nan 8.180 nan 0.000 0.521 81 T N 2.087 116.653 114.554 0.020 0.000 2.759 81 T HA -0.209 4.140 4.350 -0.000 0.000 0.269 81 T C 1.909 176.545 174.700 -0.106 0.000 1.042 81 T CA 1.783 63.876 62.100 -0.012 0.000 1.140 81 T CB -0.421 68.478 68.868 0.051 0.000 0.864 81 T HN 0.071 nan 8.240 nan 0.000 0.455 82 L N 0.306 121.478 121.223 -0.085 0.000 2.049 82 L HA 0.016 4.355 4.340 -0.000 0.000 0.203 82 L C 2.360 179.111 176.870 -0.199 0.000 1.074 82 L CA 0.720 55.504 54.840 -0.092 0.000 0.749 82 L CB -0.437 41.656 42.059 0.057 0.000 0.907 82 L HN 0.173 nan 8.230 nan 0.000 0.439 83 I N 0.289 120.679 120.570 -0.300 0.000 2.236 83 I HA -0.287 3.883 4.170 -0.000 0.000 0.249 83 I C 2.554 178.438 176.117 -0.387 0.000 1.102 83 I CA 1.877 62.944 61.300 -0.389 0.000 1.365 83 I CB -2.022 35.592 38.000 -0.643 0.000 1.051 83 I HN 0.341 nan 8.210 nan 0.000 0.420 84 G N 0.661 109.191 108.800 -0.449 0.000 2.421 84 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.216 84 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.216 84 G C 1.756 176.527 174.900 -0.215 0.000 1.171 84 G CA 0.848 45.732 45.100 -0.360 0.000 0.775 84 G HN 0.484 nan 8.290 nan 0.000 0.543 85 G N 0.626 109.319 108.800 -0.178 0.000 2.462 85 G HA2 -0.131 3.828 3.960 -0.000 0.000 0.220 85 G HA3 -0.131 3.828 3.960 -0.000 0.000 0.220 85 G C 1.713 176.532 174.900 -0.136 0.000 1.121 85 G CA 0.781 45.801 45.100 -0.133 0.000 0.758 85 G HN 0.469 nan 8.290 nan 0.000 0.559 86 I N 0.204 120.675 120.570 -0.165 0.000 2.339 86 I HA -0.067 4.103 4.170 -0.000 0.000 0.245 86 I C 2.901 178.940 176.117 -0.130 0.000 1.096 86 I CA 1.249 62.460 61.300 -0.148 0.000 1.408 86 I CB -0.223 37.678 38.000 -0.164 0.000 1.092 86 I HN 0.033 nan 8.210 nan 0.000 0.423 87 T N 0.253 114.711 114.554 -0.159 0.000 2.857 87 T HA -0.049 4.301 4.350 -0.000 0.000 0.266 87 T C 1.914 176.552 174.700 -0.104 0.000 1.048 87 T CA 1.254 63.272 62.100 -0.137 0.000 1.139 87 T CB -0.559 68.198 68.868 -0.186 0.000 0.874 87 T HN 0.535 nan 8.240 nan 0.000 0.455 88 G N 2.381 111.116 108.800 -0.108 0.000 2.440 88 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.218 88 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.218 88 G C -0.650 174.215 174.900 -0.059 0.000 1.154 88 G CA 0.460 45.511 45.100 -0.081 0.000 0.767 88 G HN 0.419 nan 8.290 nan 0.000 0.552 89 P HA 0.015 nan 4.420 nan 0.000 0.222 89 P C 1.408 178.687 177.300 -0.036 0.000 1.147 89 P CA 0.859 63.933 63.100 -0.044 0.000 0.790 89 P CB -0.044 31.628 31.700 -0.047 0.000 0.780 90 I N -6.951 113.596 120.570 -0.038 0.000 4.050 90 I HA 0.470 4.639 4.170 -0.000 0.000 0.327 90 I C 1.559 177.665 176.117 -0.018 0.000 1.473 90 I CA -0.317 60.968 61.300 -0.024 0.000 1.124 90 I CB -0.239 37.744 38.000 -0.028 0.000 1.129 90 I HN -0.296 nan 8.210 nan 0.000 0.428 91 A N 2.245 125.049 122.820 -0.027 0.000 1.908 91 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 91 A C 2.425 180.021 177.584 0.020 0.000 1.181 91 A CA 2.282 54.309 52.037 -0.017 0.000 0.627 91 A CB -0.464 18.512 19.000 -0.040 0.000 0.818 91 A HN 0.558 nan 8.150 nan 0.000 0.445 92 K N -0.968 119.443 120.400 0.018 0.000 2.059 92 K HA -0.191 4.129 4.320 -0.000 0.000 0.212 92 K C 1.643 178.291 176.600 0.080 0.000 1.050 92 K CA 1.879 58.199 56.287 0.055 0.000 0.927 92 K CB -0.274 32.245 32.500 0.030 0.000 0.714 92 K HN 0.324 nan 8.250 nan 0.000 0.447 93 L N 0.613 121.860 121.223 0.039 0.000 2.270 93 L HA 0.035 4.375 4.340 -0.000 0.000 0.210 93 L C 2.004 178.892 176.870 0.031 0.000 1.104 93 L CA 1.052 55.907 54.840 0.024 0.000 0.804 93 L CB -0.119 41.945 42.059 0.007 0.000 0.937 93 L HN 0.214 nan 8.230 nan 0.000 0.450 94 I N -1.552 119.044 120.570 0.043 0.000 2.439 94 I HA -0.270 3.899 4.170 -0.000 0.000 0.251 94 I C 2.508 178.671 176.117 0.077 0.000 1.139 94 I CA 0.826 62.150 61.300 0.040 0.000 1.438 94 I CB -0.109 37.909 38.000 0.030 0.000 1.085 94 I HN 0.325 nan 8.210 nan 0.000 0.427 95 H N 1.157 120.219 119.070 -0.013 0.000 2.363 95 H HA -0.111 4.445 4.556 -0.000 0.000 0.301 95 H C 1.970 177.293 175.328 -0.007 0.000 1.074 95 H CA 1.687 57.730 56.048 -0.009 0.000 1.354 95 H CB 0.026 29.783 29.762 -0.009 0.000 1.397 95 H HN 0.257 nan 8.280 nan 0.000 0.516 96 E N -0.366 119.768 120.200 -0.109 0.000 2.187 96 E HA -0.274 4.075 4.350 -0.000 0.000 0.199 96 E C 2.038 178.550 176.600 -0.146 0.000 1.004 96 E CA 1.385 57.687 56.400 -0.164 0.000 0.813 96 E CB 0.012 29.678 29.700 -0.057 0.000 0.736 96 E HN 0.461 nan 8.360 nan 0.000 0.468 97 Q N 0.178 119.926 119.800 -0.087 0.000 2.212 97 Q HA -0.089 4.251 4.340 -0.000 0.000 0.199 97 Q C 1.722 177.683 176.000 -0.065 0.000 0.950 97 Q CA 0.798 56.566 55.803 -0.059 0.000 0.863 97 Q CB 0.336 29.056 28.738 -0.030 0.000 0.944 97 Q HN 0.140 nan 8.270 nan 0.000 0.465 98 E N 0.195 120.351 120.200 -0.073 0.000 2.153 98 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 98 E C 1.784 178.315 176.600 -0.115 0.000 0.988 98 E CA 0.957 57.313 56.400 -0.074 0.000 0.811 98 E CB -0.019 29.664 29.700 -0.030 0.000 0.746 98 E HN 0.529 nan 8.360 nan 0.000 0.466 99 Q N 0.814 120.492 119.800 -0.204 0.000 1.917 99 Q HA -0.181 4.159 4.340 -0.000 0.000 0.205 99 Q C 2.270 178.214 176.000 -0.093 0.000 0.988 99 Q CA 1.488 57.190 55.803 -0.169 0.000 0.851 99 Q CB -0.251 28.335 28.738 -0.253 0.000 0.916 99 Q HN 0.275 nan 8.270 nan 0.000 0.424 100 Q N 0.528 120.277 119.800 -0.085 0.000 2.340 100 Q HA -0.218 4.122 4.340 -0.000 0.000 0.215 100 Q C 1.098 177.072 176.000 -0.044 0.000 0.998 100 Q CA 1.229 56.999 55.803 -0.055 0.000 0.921 100 Q CB -0.366 28.343 28.738 -0.047 0.000 0.926 100 Q HN 0.269 nan 8.270 nan 0.000 0.426 101 S N 0.000 115.673 115.700 -0.045 0.000 2.498 101 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 101 S CA 0.000 58.179 58.200 -0.034 0.000 1.107 101 S CB 0.000 63.181 63.200 -0.032 0.000 0.593 101 S HN 0.000 nan 8.310 nan 0.000 0.517