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 3kik_1_C DATA FIRST_RESID 3 DATA SEQUENCE MDTAQLKSQI QQYLVESGNY ELISNELKAR LLQEGWVDKV KDLTKSEMNI DATA SEQUENCE NESTNFTQIL STVEPKALEM VSDSTRETVL KQIREFLEEI VDT 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 3 M HA 0.000 nan 4.480 nan 0.000 0.227 3 M C 0.000 176.301 176.300 0.001 0.000 1.140 3 M CA 0.000 55.301 55.300 0.001 0.000 0.988 3 M CB 0.000 32.600 32.600 0.001 0.000 1.302 4 D N 2.816 123.217 120.400 0.002 0.000 2.341 4 D HA 0.174 4.814 4.640 0.000 0.000 0.245 4 D C 0.385 176.688 176.300 0.005 0.000 1.106 4 D CA -0.070 53.932 54.000 0.004 0.000 0.905 4 D CB 1.156 41.959 40.800 0.004 0.000 1.202 4 D HN 0.749 nan 8.370 nan 0.000 0.426 5 T N 1.382 115.940 114.554 0.006 0.000 2.760 5 T HA -0.209 4.141 4.350 0.000 0.000 0.269 5 T C 1.814 176.521 174.700 0.011 0.000 1.047 5 T CA 2.162 64.267 62.100 0.009 0.000 1.139 5 T CB -0.266 68.608 68.868 0.010 0.000 0.855 5 T HN 0.664 nan 8.240 nan 0.000 0.471 6 A N 1.212 124.038 122.820 0.010 0.000 1.858 6 A HA -0.156 4.164 4.320 0.000 0.000 0.216 6 A C 2.257 179.846 177.584 0.009 0.000 1.190 6 A CA 1.508 53.551 52.037 0.010 0.000 0.617 6 A CB -0.626 18.379 19.000 0.009 0.000 0.827 6 A HN 0.546 nan 8.150 nan 0.000 0.443 7 Q N -1.225 118.579 119.800 0.006 0.000 2.291 7 Q HA -0.084 4.256 4.340 0.000 0.000 0.205 7 Q C 1.958 177.961 176.000 0.005 0.000 0.970 7 Q CA 1.115 56.921 55.803 0.005 0.000 0.876 7 Q CB -0.214 28.525 28.738 0.002 0.000 0.935 7 Q HN 0.594 nan 8.270 nan 0.000 0.455 8 L N 0.888 122.116 121.223 0.007 0.000 2.109 8 L HA -0.114 4.226 4.340 0.000 0.000 0.207 8 L C 1.784 178.663 176.870 0.016 0.000 1.086 8 L CA 1.710 56.555 54.840 0.008 0.000 0.760 8 L CB -0.046 42.018 42.059 0.008 0.000 0.910 8 L HN -0.079 nan 8.230 nan 0.000 0.437 9 K N -0.994 119.417 120.400 0.019 0.000 2.148 9 K HA -0.085 4.235 4.320 0.000 0.000 0.204 9 K C 2.100 178.713 176.600 0.022 0.000 1.050 9 K CA 1.285 57.588 56.287 0.027 0.000 0.942 9 K CB -0.106 32.410 32.500 0.027 0.000 0.724 9 K HN 0.301 nan 8.250 nan 0.000 0.446 10 S N 1.064 116.771 115.700 0.012 0.000 2.359 10 S HA -0.163 4.307 4.470 0.000 0.000 0.224 10 S C 1.855 176.460 174.600 0.007 0.000 1.035 10 S CA 1.159 59.361 58.200 0.002 0.000 1.018 10 S CB -0.135 63.065 63.200 -0.001 0.000 0.876 10 S HN 0.284 nan 8.310 nan 0.000 0.448 11 Q N 0.675 120.485 119.800 0.016 0.000 2.079 11 Q HA 0.049 4.389 4.340 0.000 0.000 0.200 11 Q C 2.239 178.276 176.000 0.062 0.000 0.974 11 Q CA 1.011 56.831 55.803 0.027 0.000 0.840 11 Q CB -0.545 28.201 28.738 0.013 0.000 0.898 11 Q HN 0.575 nan 8.270 nan 0.000 0.430 12 I N 0.762 121.370 120.570 0.065 0.000 2.252 12 I HA -0.265 3.905 4.170 0.000 0.000 0.245 12 I C 2.503 178.693 176.117 0.123 0.000 1.102 12 I CA 0.957 62.326 61.300 0.115 0.000 1.385 12 I CB -0.336 37.722 38.000 0.097 0.000 1.064 12 I HN 0.161 nan 8.210 nan 0.000 0.414 13 Q N 0.509 120.342 119.800 0.055 0.000 2.096 13 Q HA -0.289 4.051 4.340 0.000 0.000 0.204 13 Q C 2.195 178.149 176.000 -0.077 0.000 0.982 13 Q CA 1.771 57.560 55.803 -0.023 0.000 0.850 13 Q CB -0.315 28.378 28.738 -0.075 0.000 0.901 13 Q HN 0.599 nan 8.270 nan 0.000 0.422 14 Q N -0.574 119.211 119.800 -0.025 0.000 2.119 14 Q HA -0.193 4.147 4.340 0.000 0.000 0.201 14 Q C 1.927 177.937 176.000 0.016 0.000 0.972 14 Q CA 1.218 57.005 55.803 -0.028 0.000 0.847 14 Q CB -0.099 28.640 28.738 0.002 0.000 0.903 14 Q HN 0.375 nan 8.270 nan 0.000 0.433 15 Y N 0.222 120.496 120.300 -0.042 0.000 2.184 15 Y HA -0.202 4.348 4.550 0.000 0.000 0.290 15 Y C 1.781 177.656 175.900 -0.042 0.000 1.129 15 Y CA 1.077 59.158 58.100 -0.031 0.000 1.144 15 Y CB -0.346 38.108 38.460 -0.010 0.000 0.995 15 Y HN 0.163 nan 8.280 nan 0.000 0.513 16 L N -0.525 120.626 121.223 -0.119 0.000 2.042 16 L HA -0.194 4.146 4.340 0.000 0.000 0.210 16 L C 2.451 179.203 176.870 -0.196 0.000 1.076 16 L CA 1.546 56.267 54.840 -0.198 0.000 0.749 16 L CB -1.014 41.087 42.059 0.070 0.000 0.893 16 L HN 0.215 nan 8.230 nan 0.000 0.432 17 V N -0.804 119.014 119.914 -0.161 0.000 2.283 17 V HA -0.256 3.864 4.120 0.000 0.000 0.243 17 V C 2.368 178.373 176.094 -0.148 0.000 1.039 17 V CA 1.818 64.022 62.300 -0.160 0.000 1.016 17 V CB -0.382 31.293 31.823 -0.247 0.000 0.650 17 V HN 0.475 nan 8.190 nan 0.000 0.449 18 E N 0.442 120.553 120.200 -0.149 0.000 2.204 18 E HA -0.157 4.193 4.350 0.000 0.000 0.194 18 E C 2.228 178.731 176.600 -0.160 0.000 0.989 18 E CA 1.416 57.745 56.400 -0.118 0.000 0.824 18 E CB -0.152 29.507 29.700 -0.067 0.000 0.756 18 E HN 0.743 nan 8.360 nan 0.000 0.477 19 S N -1.010 114.514 115.700 -0.293 0.000 2.461 19 S HA 0.080 4.550 4.470 0.000 0.000 0.228 19 S C 1.736 176.184 174.600 -0.253 0.000 1.005 19 S CA 0.577 58.571 58.200 -0.343 0.000 0.942 19 S CB 0.441 63.216 63.200 -0.708 0.000 0.776 19 S HN 0.374 nan 8.310 nan 0.000 0.514 20 G N 1.619 110.284 108.800 -0.224 0.000 2.194 20 G HA2 -0.275 3.685 3.960 0.000 0.000 0.236 20 G HA3 -0.275 3.685 3.960 0.000 0.000 0.236 20 G C 0.806 175.579 174.900 -0.212 0.000 0.987 20 G CA 0.248 45.251 45.100 -0.161 0.000 0.635 20 G HN 0.448 nan 8.290 nan 0.000 0.520 21 N N -0.317 118.157 118.700 -0.377 0.000 2.188 21 N HA -0.027 4.713 4.740 0.000 0.000 0.184 21 N C 1.623 176.912 175.510 -0.368 0.000 1.018 21 N CA 1.411 54.086 53.050 -0.625 0.000 0.858 21 N CB -0.427 37.315 38.487 -1.242 0.000 0.989 21 N HN 0.559 nan 8.380 nan 0.000 0.426 22 Y N 1.935 122.046 120.300 -0.315 0.000 2.193 22 Y HA -0.234 4.316 4.550 0.000 0.000 0.285 22 Y C 1.895 177.720 175.900 -0.124 0.000 1.166 22 Y CA 1.684 59.676 58.100 -0.178 0.000 1.181 22 Y CB 0.055 38.435 38.460 -0.132 0.000 0.976 22 Y HN 0.022 nan 8.280 nan 0.000 0.520 23 E N -0.109 120.089 120.200 -0.004 0.000 2.072 23 E HA -0.132 4.218 4.350 0.000 0.000 0.190 23 E C 2.235 178.791 176.600 -0.074 0.000 0.982 23 E CA 1.384 57.769 56.400 -0.026 0.000 0.803 23 E CB -0.442 29.254 29.700 -0.006 0.000 0.755 23 E HN 0.479 nan 8.360 nan 0.000 0.453 24 L N 0.117 121.287 121.223 -0.088 0.000 2.005 24 L HA -0.125 4.215 4.340 0.000 0.000 0.207 24 L C 2.363 179.213 176.870 -0.035 0.000 1.072 24 L CA 1.054 55.869 54.840 -0.042 0.000 0.744 24 L CB -0.536 41.519 42.059 -0.007 0.000 0.895 24 L HN 0.123 nan 8.230 nan 0.000 0.433 25 I N -0.410 120.121 120.570 -0.064 0.000 2.163 25 I HA -0.348 3.822 4.170 0.000 0.000 0.243 25 I C 2.929 178.967 176.117 -0.132 0.000 1.085 25 I CA 1.630 62.898 61.300 -0.054 0.000 1.347 25 I CB -0.349 37.599 38.000 -0.087 0.000 1.044 25 I HN 0.266 nan 8.210 nan 0.000 0.408 26 S N 1.014 116.581 115.700 -0.223 0.000 2.368 26 S HA -0.195 4.275 4.470 0.000 0.000 0.225 26 S C 1.880 176.415 174.600 -0.109 0.000 1.030 26 S CA 1.811 59.884 58.200 -0.213 0.000 0.999 26 S CB -0.305 62.744 63.200 -0.251 0.000 0.844 26 S HN 0.406 nan 8.310 nan 0.000 0.459 27 N N 1.294 119.950 118.700 -0.074 0.000 2.142 27 N HA -0.087 4.653 4.740 0.000 0.000 0.186 27 N C 1.777 177.268 175.510 -0.032 0.000 1.023 27 N CA 1.430 54.457 53.050 -0.038 0.000 0.852 27 N CB -0.599 37.874 38.487 -0.022 0.000 0.998 27 N HN 0.732 nan 8.380 nan 0.000 0.424 28 E N 0.350 120.530 120.200 -0.033 0.000 2.072 28 E HA -0.132 4.218 4.350 0.000 0.000 0.191 28 E C 1.931 178.502 176.600 -0.048 0.000 0.985 28 E CA 0.483 56.867 56.400 -0.027 0.000 0.801 28 E CB -0.071 29.623 29.700 -0.011 0.000 0.750 28 E HN 0.116 nan 8.360 nan 0.000 0.452 29 L N 1.641 122.819 121.223 -0.074 0.000 1.970 29 L HA -0.197 4.143 4.340 0.000 0.000 0.212 29 L C 2.005 178.812 176.870 -0.105 0.000 1.071 29 L CA 2.066 56.840 54.840 -0.109 0.000 0.751 29 L CB -0.468 41.506 42.059 -0.143 0.000 0.889 29 L HN -0.011 nan 8.230 nan 0.000 0.432 30 K N -0.403 119.953 120.400 -0.074 0.000 2.103 30 K HA -0.142 4.178 4.320 0.000 0.000 0.207 30 K C 2.079 178.679 176.600 0.001 0.000 1.048 30 K CA 1.367 57.637 56.287 -0.027 0.000 0.930 30 K CB -0.461 32.039 32.500 0.000 0.000 0.716 30 K HN 0.537 nan 8.250 nan 0.000 0.444 31 A N 1.663 124.478 122.820 -0.009 0.000 1.877 31 A HA -0.179 4.141 4.320 0.000 0.000 0.216 31 A C 2.084 179.672 177.584 0.005 0.000 1.186 31 A CA 1.373 53.412 52.037 0.004 0.000 0.620 31 A CB -0.382 18.616 19.000 -0.002 0.000 0.822 31 A HN 0.201 nan 8.150 nan 0.000 0.443 32 R N -0.675 119.814 120.500 -0.018 0.000 2.075 32 R HA 0.009 4.349 4.340 0.000 0.000 0.232 32 R C 2.062 178.359 176.300 -0.006 0.000 1.126 32 R CA 1.333 57.420 56.100 -0.021 0.000 0.963 32 R CB -0.474 29.797 30.300 -0.049 0.000 0.858 32 R HN 0.502 nan 8.270 nan 0.000 0.435 33 L N 0.331 121.538 121.223 -0.026 0.000 2.083 33 L HA -0.178 4.162 4.340 0.000 0.000 0.209 33 L C 2.277 179.264 176.870 0.195 0.000 1.083 33 L CA 0.557 55.419 54.840 0.037 0.000 0.752 33 L CB -0.313 41.685 42.059 -0.101 0.000 0.899 33 L HN 0.186 nan 8.230 nan 0.000 0.433 34 L N -0.320 120.985 121.223 0.136 0.000 2.109 34 L HA -0.181 4.159 4.340 0.000 0.000 0.207 34 L C 2.438 179.361 176.870 0.089 0.000 1.086 34 L CA 1.706 56.621 54.840 0.124 0.000 0.760 34 L CB -0.523 41.588 42.059 0.086 0.000 0.910 34 L HN 0.238 nan 8.230 nan 0.000 0.437 35 Q N -0.866 118.973 119.800 0.065 0.000 2.172 35 Q HA -0.161 4.179 4.340 0.000 0.000 0.200 35 Q C 1.880 177.914 176.000 0.056 0.000 0.964 35 Q CA 1.394 57.225 55.803 0.047 0.000 0.855 35 Q CB -0.009 28.747 28.738 0.029 0.000 0.918 35 Q HN 0.576 nan 8.270 nan 0.000 0.444 36 E N -0.750 119.497 120.200 0.078 0.000 2.427 36 E HA -0.024 4.326 4.350 0.000 0.000 0.196 36 E C 0.748 177.414 176.600 0.111 0.000 1.028 36 E CA 0.361 56.815 56.400 0.090 0.000 0.864 36 E CB 0.217 29.982 29.700 0.107 0.000 0.813 36 E HN 0.508 nan 8.360 nan 0.000 0.514 37 G N 0.798 109.669 108.800 0.118 0.000 2.143 37 G HA2 -0.288 3.672 3.960 0.000 0.000 0.249 37 G HA3 -0.288 3.672 3.960 0.000 0.000 0.249 37 G C 0.329 175.303 174.900 0.123 0.000 0.981 37 G CA 0.384 45.540 45.100 0.094 0.000 0.665 37 G HN 0.495 nan 8.290 nan 0.000 0.528 38 W N 0.412 121.713 121.300 0.001 0.000 2.363 38 W HA 0.064 4.724 4.660 0.000 0.000 0.296 38 W C 2.065 178.586 176.519 0.003 0.000 1.212 38 W CA 2.362 59.708 57.345 0.002 0.000 1.260 38 W CB -0.250 29.211 29.460 0.001 0.000 1.131 38 W HN 0.187 nan 8.180 nan 0.000 0.530 39 V N 0.751 120.739 119.914 0.123 0.000 2.343 39 V HA -0.321 3.799 4.120 0.000 0.000 0.247 39 V C 2.001 177.977 176.094 -0.197 0.000 1.051 39 V CA 2.454 64.699 62.300 -0.092 0.000 1.036 39 V CB -1.057 30.821 31.823 0.091 0.000 0.654 39 V HN 0.120 nan 8.190 nan 0.000 0.451 40 D N -0.085 120.256 120.400 -0.099 0.000 2.178 40 D HA -0.136 4.504 4.640 0.000 0.000 0.202 40 D C 2.228 178.442 176.300 -0.143 0.000 0.974 40 D CA 1.167 55.111 54.000 -0.092 0.000 0.841 40 D CB -0.051 40.726 40.800 -0.038 0.000 0.953 40 D HN 0.390 nan 8.370 nan 0.000 0.478 41 K N -0.466 119.817 120.400 -0.196 0.000 2.103 41 K HA -0.015 4.305 4.320 0.000 0.000 0.204 41 K C 2.077 178.500 176.600 -0.296 0.000 1.052 41 K CA 0.594 56.755 56.287 -0.209 0.000 0.945 41 K CB 0.166 32.555 32.500 -0.186 0.000 0.722 41 K HN 0.031 nan 8.250 nan 0.000 0.443 42 V N 1.877 121.490 119.914 -0.501 0.000 2.515 42 V HA -0.209 3.911 4.120 0.000 0.000 0.250 42 V C 1.956 177.887 176.094 -0.272 0.000 1.058 42 V CA 1.551 63.561 62.300 -0.484 0.000 1.064 42 V CB -0.366 30.977 31.823 -0.800 0.000 0.675 42 V HN 0.265 nan 8.190 nan 0.000 0.461 43 K N -0.058 120.208 120.400 -0.223 0.000 2.032 43 K HA -0.206 4.114 4.320 0.000 0.000 0.209 43 K C 1.939 178.479 176.600 -0.100 0.000 1.048 43 K CA 1.866 58.076 56.287 -0.129 0.000 0.927 43 K CB -0.286 32.155 32.500 -0.098 0.000 0.712 43 K HN 0.379 nan 8.250 nan 0.000 0.441 44 D N 0.731 121.069 120.400 -0.104 0.000 2.178 44 D HA -0.125 4.515 4.640 0.000 0.000 0.202 44 D C 1.709 177.965 176.300 -0.075 0.000 0.974 44 D CA 0.613 54.568 54.000 -0.076 0.000 0.841 44 D CB -0.045 40.714 40.800 -0.069 0.000 0.953 44 D HN 0.030 nan 8.370 nan 0.000 0.478 45 L N 0.220 121.384 121.223 -0.100 0.000 2.217 45 L HA -0.057 4.283 4.340 0.000 0.000 0.211 45 L C 1.923 178.748 176.870 -0.074 0.000 1.107 45 L CA 1.504 56.292 54.840 -0.086 0.000 0.783 45 L CB -0.553 41.441 42.059 -0.109 0.000 0.919 45 L HN -0.110 nan 8.230 nan 0.000 0.442 46 T N -0.467 114.039 114.554 -0.080 0.000 2.732 46 T HA -0.117 4.233 4.350 0.000 0.000 0.261 46 T C 1.823 176.498 174.700 -0.042 0.000 1.040 46 T CA 1.536 63.599 62.100 -0.061 0.000 1.145 46 T CB -0.081 68.754 68.868 -0.054 0.000 0.866 46 T HN 0.323 nan 8.240 nan 0.000 0.427 47 K N 1.303 121.679 120.400 -0.040 0.000 2.063 47 K HA -0.099 4.221 4.320 0.000 0.000 0.208 47 K C 2.709 179.293 176.600 -0.027 0.000 1.048 47 K CA 1.476 57.746 56.287 -0.028 0.000 0.928 47 K CB -0.363 32.120 32.500 -0.028 0.000 0.713 47 K HN 0.203 nan 8.250 nan 0.000 0.442 48 S N 1.023 116.703 115.700 -0.033 0.000 2.370 48 S HA -0.175 4.295 4.470 0.000 0.000 0.226 48 S C 1.829 176.412 174.600 -0.028 0.000 1.033 48 S CA 1.323 59.505 58.200 -0.029 0.000 1.011 48 S CB -0.113 63.067 63.200 -0.033 0.000 0.852 48 S HN 0.197 nan 8.310 nan 0.000 0.457 49 E N 0.449 120.629 120.200 -0.034 0.000 2.285 49 E HA 0.056 4.406 4.350 0.000 0.000 0.194 49 E C 1.941 178.523 176.600 -0.029 0.000 0.997 49 E CA 0.598 56.978 56.400 -0.034 0.000 0.845 49 E CB -0.267 29.405 29.700 -0.046 0.000 0.782 49 E HN 0.631 nan 8.360 nan 0.000 0.491 50 M N 0.366 119.952 119.600 -0.024 0.000 2.193 50 M HA -0.080 4.400 4.480 0.000 0.000 0.265 50 M C 1.808 178.101 176.300 -0.012 0.000 1.071 50 M CA 0.904 56.195 55.300 -0.015 0.000 1.140 50 M CB -0.069 32.527 32.600 -0.008 0.000 1.369 50 M HN -0.037 nan 8.290 nan 0.000 0.423 51 N N 0.676 119.369 118.700 -0.013 0.000 2.142 51 N HA -0.045 4.695 4.740 0.000 0.000 0.186 51 N C 1.724 177.227 175.510 -0.011 0.000 1.023 51 N CA 1.346 54.389 53.050 -0.011 0.000 0.852 51 N CB -0.198 38.283 38.487 -0.011 0.000 0.998 51 N HN 0.344 nan 8.380 nan 0.000 0.424 52 I N 0.945 121.506 120.570 -0.014 0.000 2.133 52 I HA -0.179 3.991 4.170 0.000 0.000 0.238 52 I C 0.253 176.363 176.117 -0.013 0.000 1.074 52 I CA 0.615 61.907 61.300 -0.014 0.000 1.342 52 I CB -0.282 37.709 38.000 -0.016 0.000 1.053 52 I HN 0.045 nan 8.210 nan 0.000 0.404 53 N N 1.375 120.066 118.700 -0.016 0.000 2.482 53 N HA -0.022 4.718 4.740 0.000 0.000 0.260 53 N C 0.973 176.476 175.510 -0.011 0.000 1.236 53 N CA 0.034 53.075 53.050 -0.015 0.000 0.938 53 N CB 0.474 38.948 38.487 -0.021 0.000 1.128 53 N HN 0.107 nan 8.380 nan 0.000 0.448 54 E N 0.089 120.284 120.200 -0.009 0.000 2.015 54 E HA -0.074 4.276 4.350 0.000 0.000 0.191 54 E C 0.307 176.905 176.600 -0.003 0.000 0.991 54 E CA 0.852 57.249 56.400 -0.005 0.000 0.802 54 E CB -0.421 29.277 29.700 -0.005 0.000 0.759 54 E HN 0.408 nan 8.360 nan 0.000 0.447 55 S N 0.395 116.092 115.700 -0.004 0.000 2.584 55 S HA 0.130 4.600 4.470 0.000 0.000 0.273 55 S C 1.022 175.623 174.600 0.002 0.000 1.311 55 S CA 0.055 58.255 58.200 0.000 0.000 1.034 55 S CB 0.882 64.082 63.200 -0.000 0.000 0.939 55 S HN 0.319 nan 8.310 nan 0.000 0.513 56 T N 1.074 115.634 114.554 0.011 0.000 3.086 56 T HA 0.186 4.536 4.350 0.000 0.000 0.250 56 T C 0.369 175.091 174.700 0.037 0.000 1.074 56 T CA -0.191 61.920 62.100 0.019 0.000 0.988 56 T CB -0.681 68.200 68.868 0.021 0.000 0.988 56 T HN 0.621 nan 8.240 nan 0.000 0.530 57 N N 1.324 120.046 118.700 0.037 0.000 2.412 57 N HA 0.131 4.871 4.740 0.000 0.000 0.258 57 N C 0.431 175.990 175.510 0.083 0.000 1.236 57 N CA -0.301 52.789 53.050 0.067 0.000 0.882 57 N CB 0.455 38.971 38.487 0.049 0.000 1.066 57 N HN 0.186 nan 8.380 nan 0.000 0.465 58 F N 3.245 123.195 119.950 -0.000 0.000 2.043 58 F HA -0.285 4.242 4.527 -0.000 0.000 0.297 58 F C 2.200 178.001 175.800 0.003 0.000 1.118 58 F CA 1.783 59.784 58.000 0.000 0.000 1.202 58 F CB -0.630 38.371 39.000 0.002 0.000 0.965 58 F HN 0.442 nan 8.300 nan 0.000 0.482 59 T N 0.373 114.889 114.554 -0.064 0.000 2.720 59 T HA -0.260 4.090 4.350 0.000 0.000 0.268 59 T C 1.802 176.378 174.700 -0.206 0.000 1.037 59 T CA 1.944 63.934 62.100 -0.184 0.000 1.144 59 T CB -0.388 68.505 68.868 0.042 0.000 0.864 59 T HN 0.483 nan 8.240 nan 0.000 0.444 60 Q N -0.169 119.562 119.800 -0.116 0.000 2.172 60 Q HA 0.046 4.386 4.340 0.000 0.000 0.200 60 Q C 2.114 178.042 176.000 -0.121 0.000 0.964 60 Q CA 0.717 56.466 55.803 -0.090 0.000 0.855 60 Q CB -0.083 28.629 28.738 -0.043 0.000 0.918 60 Q HN 0.397 nan 8.270 nan 0.000 0.444 61 I N 0.440 120.917 120.570 -0.155 0.000 2.676 61 I HA -0.155 4.015 4.170 0.000 0.000 0.259 61 I C 2.023 178.010 176.117 -0.217 0.000 1.194 61 I CA 0.772 61.982 61.300 -0.150 0.000 1.473 61 I CB -0.721 37.212 38.000 -0.111 0.000 1.096 61 I HN 0.234 nan 8.210 nan 0.000 0.443 62 L N 0.934 121.937 121.223 -0.366 0.000 2.131 62 L HA -0.103 4.237 4.340 0.000 0.000 0.206 62 L C 2.693 179.447 176.870 -0.193 0.000 1.087 62 L CA 1.685 56.304 54.840 -0.367 0.000 0.767 62 L CB -0.561 41.119 42.059 -0.632 0.000 0.917 62 L HN 0.282 nan 8.230 nan 0.000 0.441 63 S N -2.483 113.122 115.700 -0.159 0.000 2.399 63 S HA -0.164 4.306 4.470 0.000 0.000 0.231 63 S C 1.744 176.305 174.600 -0.065 0.000 1.022 63 S CA 1.612 59.758 58.200 -0.089 0.000 0.983 63 S CB -1.054 62.105 63.200 -0.069 0.000 0.803 63 S HN 0.512 nan 8.310 nan 0.000 0.480 64 T N 1.644 116.154 114.554 -0.072 0.000 2.937 64 T HA 0.163 4.513 4.350 0.000 0.000 0.260 64 T C 1.910 176.581 174.700 -0.048 0.000 1.051 64 T CA 0.891 62.960 62.100 -0.051 0.000 1.141 64 T CB -0.335 68.504 68.868 -0.049 0.000 0.879 64 T HN 0.260 nan 8.240 nan 0.000 0.459 65 V N 1.644 121.517 119.914 -0.067 0.000 2.453 65 V HA -0.119 4.001 4.120 0.000 0.000 0.247 65 V C 2.552 178.626 176.094 -0.034 0.000 1.048 65 V CA 1.727 63.991 62.300 -0.060 0.000 1.049 65 V CB -0.487 31.287 31.823 -0.082 0.000 0.672 65 V HN 0.542 nan 8.190 nan 0.000 0.457 66 E N 0.605 120.786 120.200 -0.031 0.000 2.023 66 E HA -0.232 4.118 4.350 0.000 0.000 0.196 66 E C -0.194 176.428 176.600 0.037 0.000 1.003 66 E CA 2.045 58.451 56.400 0.010 0.000 0.809 66 E CB -0.942 28.759 29.700 0.001 0.000 0.755 66 E HN 0.446 nan 8.360 nan 0.000 0.449 67 P HA -0.186 nan 4.420 nan 0.000 0.216 67 P C 0.721 178.046 177.300 0.043 0.000 1.153 67 P CA 1.791 64.909 63.100 0.031 0.000 0.858 67 P CB -0.048 31.661 31.700 0.015 0.000 0.789 68 K N -0.557 119.859 120.400 0.027 0.000 2.057 68 K HA -0.082 4.238 4.320 0.000 0.000 0.207 68 K C 2.153 178.790 176.600 0.061 0.000 1.049 68 K CA 1.585 57.889 56.287 0.028 0.000 0.931 68 K CB -0.653 31.847 32.500 -0.000 0.000 0.714 68 K HN 0.066 nan 8.250 nan 0.000 0.440 69 A N 1.385 124.249 122.820 0.073 0.000 1.929 69 A HA -0.077 4.243 4.320 0.000 0.000 0.216 69 A C 2.125 179.924 177.584 0.357 0.000 1.176 69 A CA 1.003 53.132 52.037 0.153 0.000 0.628 69 A CB -0.522 18.536 19.000 0.097 0.000 0.816 69 A HN 0.132 nan 8.150 nan 0.000 0.444 70 L N -0.346 121.014 121.223 0.229 0.000 2.083 70 L HA -0.179 4.161 4.340 0.000 0.000 0.209 70 L C 2.446 179.399 176.870 0.139 0.000 1.083 70 L CA 1.331 56.275 54.840 0.174 0.000 0.752 70 L CB -0.482 41.634 42.059 0.096 0.000 0.899 70 L HN 0.392 nan 8.230 nan 0.000 0.433 71 E N -0.336 119.937 120.200 0.122 0.000 2.274 71 E HA -0.143 4.207 4.350 0.000 0.000 0.194 71 E C 2.139 178.812 176.600 0.121 0.000 0.996 71 E CA 0.933 57.387 56.400 0.090 0.000 0.840 71 E CB -0.034 29.703 29.700 0.063 0.000 0.772 71 E HN 0.590 nan 8.360 nan 0.000 0.491 72 M N 0.679 120.404 119.600 0.208 0.000 2.492 72 M HA -0.011 4.469 4.480 0.000 0.000 0.262 72 M C 0.573 177.069 176.300 0.326 0.000 1.090 72 M CA 0.234 55.688 55.300 0.257 0.000 1.110 72 M CB 0.382 33.136 32.600 0.257 0.000 1.407 72 M HN -0.232 nan 8.290 nan 0.000 0.470 73 V N 2.508 122.550 119.914 0.213 0.000 2.450 73 V HA -0.031 4.089 4.120 0.000 0.000 0.281 73 V C 0.825 176.912 176.094 -0.012 0.000 1.019 73 V CA -0.432 61.829 62.300 -0.066 0.000 1.062 73 V CB -0.078 31.585 31.823 -0.266 0.000 0.979 73 V HN 0.453 nan 8.190 nan 0.000 0.477 74 S N 3.448 119.148 115.700 0.000 0.000 2.573 74 S HA 0.043 4.513 4.470 0.000 0.000 0.277 74 S C 0.847 175.434 174.600 -0.022 0.000 1.346 74 S CA -0.457 57.747 58.200 0.007 0.000 1.034 74 S CB 0.679 63.889 63.200 0.017 0.000 0.879 74 S HN 0.710 nan 8.310 nan 0.000 0.528 75 D N 1.486 121.879 120.400 -0.010 0.000 2.263 75 D HA -0.087 4.553 4.640 0.000 0.000 0.208 75 D C 1.927 178.213 176.300 -0.024 0.000 0.971 75 D CA 1.256 55.245 54.000 -0.017 0.000 0.867 75 D CB -0.408 40.387 40.800 -0.008 0.000 0.929 75 D HN 0.602 nan 8.370 nan 0.000 0.492 76 S N -0.331 115.357 115.700 -0.020 0.000 2.368 76 S HA -0.136 4.334 4.470 0.000 0.000 0.225 76 S C 1.997 176.575 174.600 -0.036 0.000 1.030 76 S CA 1.602 59.789 58.200 -0.022 0.000 0.999 76 S CB -0.098 63.094 63.200 -0.013 0.000 0.844 76 S HN 0.182 nan 8.310 nan 0.000 0.459 77 T N 1.566 116.089 114.554 -0.052 0.000 2.896 77 T HA 0.119 4.469 4.350 0.000 0.000 0.263 77 T C 1.954 176.604 174.700 -0.083 0.000 1.050 77 T CA 0.529 62.583 62.100 -0.076 0.000 1.140 77 T CB -0.114 68.685 68.868 -0.115 0.000 0.877 77 T HN 0.327 nan 8.240 nan 0.000 0.457 78 R N 0.914 121.365 120.500 -0.081 0.000 2.083 78 R HA -0.126 4.214 4.340 0.000 0.000 0.237 78 R C 2.528 178.798 176.300 -0.050 0.000 1.137 78 R CA 1.694 57.752 56.100 -0.070 0.000 0.951 78 R CB -0.219 30.047 30.300 -0.056 0.000 0.851 78 R HN 0.515 nan 8.270 nan 0.000 0.434 79 E N -0.340 119.836 120.200 -0.040 0.000 2.077 79 E HA -0.158 4.192 4.350 0.000 0.000 0.193 79 E C 1.487 178.066 176.600 -0.035 0.000 0.989 79 E CA 1.750 58.132 56.400 -0.031 0.000 0.800 79 E CB 0.135 29.820 29.700 -0.026 0.000 0.746 79 E HN 0.235 nan 8.360 nan 0.000 0.452 80 T N 0.294 114.824 114.554 -0.039 0.000 2.701 80 T HA -0.101 4.249 4.350 0.000 0.000 0.263 80 T C 1.930 176.605 174.700 -0.042 0.000 1.040 80 T CA 1.294 63.370 62.100 -0.040 0.000 1.147 80 T CB -0.208 68.636 68.868 -0.039 0.000 0.865 80 T HN 0.028 nan 8.240 nan 0.000 0.426 81 V N 1.474 121.359 119.914 -0.048 0.000 2.594 81 V HA -0.063 4.057 4.120 0.000 0.000 0.253 81 V C 2.385 178.462 176.094 -0.027 0.000 1.069 81 V CA 1.238 63.512 62.300 -0.043 0.000 1.082 81 V CB -0.665 31.117 31.823 -0.068 0.000 0.680 81 V HN 0.416 nan 8.190 nan 0.000 0.469 82 L N -0.262 120.943 121.223 -0.030 0.000 2.109 82 L HA -0.131 4.209 4.340 0.000 0.000 0.207 82 L C 2.562 179.422 176.870 -0.017 0.000 1.086 82 L CA 1.547 56.377 54.840 -0.017 0.000 0.760 82 L CB -0.491 41.557 42.059 -0.019 0.000 0.910 82 L HN 0.301 nan 8.230 nan 0.000 0.437 83 K N -0.258 120.123 120.400 -0.031 0.000 2.057 83 K HA -0.223 4.097 4.320 0.000 0.000 0.207 83 K C 2.149 178.707 176.600 -0.070 0.000 1.049 83 K CA 1.344 57.604 56.287 -0.045 0.000 0.931 83 K CB 0.138 32.609 32.500 -0.049 0.000 0.714 83 K HN 0.222 nan 8.250 nan 0.000 0.440 84 Q N 0.583 120.342 119.800 -0.069 0.000 2.123 84 Q HA -0.077 4.263 4.340 0.000 0.000 0.199 84 Q C 2.224 178.187 176.000 -0.062 0.000 0.966 84 Q CA 1.205 56.935 55.803 -0.122 0.000 0.845 84 Q CB -0.303 28.404 28.738 -0.051 0.000 0.907 84 Q HN 0.435 nan 8.270 nan 0.000 0.439 85 I N 0.496 121.102 120.570 0.060 0.000 2.226 85 I HA -0.241 3.929 4.170 0.000 0.000 0.245 85 I C 2.695 178.889 176.117 0.129 0.000 1.100 85 I CA 1.046 62.444 61.300 0.163 0.000 1.374 85 I CB -0.220 37.838 38.000 0.098 0.000 1.057 85 I HN 0.137 nan 8.210 nan 0.000 0.413 86 R N 0.826 121.350 120.500 0.040 0.000 2.092 86 R HA -0.153 4.187 4.340 0.000 0.000 0.231 86 R C 2.114 178.416 176.300 0.003 0.000 1.119 86 R CA 1.271 57.388 56.100 0.027 0.000 0.970 86 R CB -0.025 30.275 30.300 0.000 0.000 0.864 86 R HN 0.403 nan 8.270 nan 0.000 0.440 87 E N -0.658 119.490 120.200 -0.087 0.000 2.110 87 E HA -0.186 4.164 4.350 0.000 0.000 0.193 87 E C 1.589 178.113 176.600 -0.127 0.000 0.988 87 E CA 1.123 57.422 56.400 -0.168 0.000 0.804 87 E CB -0.029 29.475 29.700 -0.326 0.000 0.745 87 E HN 0.280 nan 8.360 nan 0.000 0.458 88 F N 0.065 120.047 119.950 0.054 0.000 2.259 88 F HA -0.071 4.456 4.527 -0.000 0.000 0.298 88 F C 1.940 177.826 175.800 0.142 0.000 1.088 88 F CA 0.477 58.537 58.000 0.099 0.000 1.358 88 F CB -0.196 38.857 39.000 0.089 0.000 1.040 88 F HN 0.006 nan 8.300 nan 0.000 0.505 89 L N -0.213 121.165 121.223 0.259 0.000 2.291 89 L HA -0.116 4.224 4.340 0.000 0.000 0.214 89 L C 1.944 178.868 176.870 0.091 0.000 1.120 89 L CA 1.555 56.492 54.840 0.162 0.000 0.799 89 L CB -0.697 41.428 42.059 0.110 0.000 0.925 89 L HN 0.131 nan 8.230 nan 0.000 0.446 90 E N -1.321 118.925 120.200 0.075 0.000 2.385 90 E HA -0.155 4.195 4.350 0.000 0.000 0.194 90 E C 1.713 178.343 176.600 0.049 0.000 1.013 90 E CA 0.364 56.786 56.400 0.037 0.000 0.866 90 E CB 0.235 29.941 29.700 0.010 0.000 0.832 90 E HN 0.322 nan 8.360 nan 0.000 0.500 91 E N 1.489 121.751 120.200 0.104 0.000 2.230 91 E HA -0.067 4.283 4.350 0.000 0.000 0.192 91 E C 1.766 178.443 176.600 0.128 0.000 0.987 91 E CA 0.368 56.847 56.400 0.133 0.000 0.841 91 E CB -0.144 29.685 29.700 0.216 0.000 0.783 91 E HN 0.282 nan 8.360 nan 0.000 0.481 92 I N -0.300 120.327 120.570 0.095 0.000 2.361 92 I HA -0.190 3.980 4.170 0.000 0.000 0.251 92 I C 1.473 177.505 176.117 -0.143 0.000 1.133 92 I CA 0.822 62.020 61.300 -0.171 0.000 1.413 92 I CB 0.153 37.883 38.000 -0.450 0.000 1.073 92 I HN 0.047 nan 8.210 nan 0.000 0.424 93 V N 1.035 120.912 119.914 -0.061 0.000 2.453 93 V HA -0.227 3.893 4.120 0.000 0.000 0.247 93 V C 2.040 178.120 176.094 -0.024 0.000 1.048 93 V CA 1.847 64.119 62.300 -0.047 0.000 1.049 93 V CB -0.780 31.028 31.823 -0.025 0.000 0.672 93 V HN 0.410 nan 8.190 nan 0.000 0.457 94 D N 0.608 121.007 120.400 -0.001 0.000 2.104 94 D HA -0.090 4.550 4.640 0.000 0.000 0.194 94 D C 1.581 177.887 176.300 0.011 0.000 0.994 94 D CA 1.557 55.564 54.000 0.011 0.000 0.830 94 D CB -0.650 40.166 40.800 0.028 0.000 0.959 94 D HN 0.628 nan 8.370 nan 0.000 0.452 95 T N 0.000 114.564 114.554 0.017 0.000 3.816 95 T HA 0.000 4.350 4.350 0.000 0.000 0.228 95 T CA 0.000 62.112 62.100 0.020 0.000 1.349 95 T CB 0.000 68.889 68.868 0.035 0.000 0.612 95 T HN 0.000 nan 8.240 nan 0.000 0.658