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 1kpe_1_B DATA FIRST_RESID 14 DATA SEQUENCE GGDTIFGKII RKEIPAKIIF EDDRCLAFHD ISPQAPTHFL VIPKKHISQI DATA SEQUENCE SVAEDDDESL LGHLMIVGKK CAADLGLNKG YRMVVNEGSD GGQSVYHVHL DATA SEQUENCE HVLGGRQMHW PPG 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 14 G HA2 0.000 nan 3.960 nan 0.000 0.244 14 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 14 G C 0.000 174.983 174.900 0.138 0.000 0.946 14 G CA 0.000 45.176 45.100 0.127 0.000 0.502 15 G N 0.375 109.188 108.800 0.023 0.000 2.357 15 G HA2 0.367 4.327 3.960 -0.000 0.000 0.643 15 G HA3 0.367 4.327 3.960 -0.000 0.000 0.643 15 G C -0.050 174.751 174.900 -0.164 0.000 1.358 15 G CA 0.301 45.275 45.100 -0.209 0.000 0.986 15 G HN 0.628 nan 8.290 nan 0.000 0.620 16 D N -1.116 119.145 120.400 -0.232 0.000 2.339 16 D HA 0.276 4.916 4.640 -0.000 0.000 0.217 16 D C 1.509 177.769 176.300 -0.067 0.000 1.050 16 D CA 0.977 54.925 54.000 -0.086 0.000 0.856 16 D CB 0.394 41.186 40.800 -0.013 0.000 0.922 16 D HN 0.723 nan 8.370 nan 0.000 0.518 17 T N -2.780 111.715 114.554 -0.097 0.000 2.892 17 T HA 0.370 4.720 4.350 -0.000 0.000 0.280 17 T C 1.450 176.113 174.700 -0.062 0.000 1.004 17 T CA -0.874 61.186 62.100 -0.067 0.000 0.950 17 T CB 0.752 69.578 68.868 -0.071 0.000 1.309 17 T HN -0.074 nan 8.240 nan 0.000 0.592 18 I N -0.280 120.229 120.570 -0.101 0.000 2.163 18 I HA -0.124 4.046 4.170 -0.000 0.000 0.243 18 I C 2.263 178.438 176.117 0.096 0.000 1.085 18 I CA 1.541 62.818 61.300 -0.039 0.000 1.347 18 I CB -0.497 37.447 38.000 -0.094 0.000 1.044 18 I HN 0.460 nan 8.210 nan 0.000 0.408 19 F N 1.178 121.032 119.950 -0.159 0.000 2.216 19 F HA -0.067 4.460 4.527 0.000 0.000 0.300 19 F C 2.555 178.196 175.800 -0.265 0.000 1.085 19 F CA 0.985 58.825 58.000 -0.267 0.000 1.326 19 F CB -1.932 36.812 39.000 -0.427 0.000 1.027 19 F HN 0.055 nan 8.300 nan 0.000 0.497 20 G N 0.013 108.820 108.800 0.012 0.000 2.418 20 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.217 20 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.217 20 G C 1.850 176.734 174.900 -0.025 0.000 1.158 20 G CA 0.533 45.631 45.100 -0.002 0.000 0.771 20 G HN 0.270 nan 8.290 nan 0.000 0.545 21 K N -0.207 120.174 120.400 -0.032 0.000 2.147 21 K HA 0.092 4.412 4.320 -0.000 0.000 0.205 21 K C 2.389 178.937 176.600 -0.088 0.000 1.049 21 K CA 0.682 56.939 56.287 -0.049 0.000 0.936 21 K CB -0.163 32.312 32.500 -0.042 0.000 0.722 21 K HN 0.335 nan 8.250 nan 0.000 0.446 22 I N 0.729 121.220 120.570 -0.131 0.000 2.353 22 I HA -0.233 3.937 4.170 -0.000 0.000 0.248 22 I C 2.136 178.117 176.117 -0.228 0.000 1.119 22 I CA 1.047 62.193 61.300 -0.258 0.000 1.417 22 I CB -0.150 37.547 38.000 -0.506 0.000 1.078 22 I HN 0.104 nan 8.210 nan 0.000 0.421 23 I N 0.492 120.968 120.570 -0.157 0.000 2.226 23 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 23 I C 2.120 178.197 176.117 -0.066 0.000 1.100 23 I CA 1.356 62.601 61.300 -0.092 0.000 1.374 23 I CB -0.258 37.730 38.000 -0.019 0.000 1.057 23 I HN 0.095 nan 8.210 nan 0.000 0.413 24 R N 0.997 121.463 120.500 -0.057 0.000 2.325 24 R HA 0.021 4.361 4.340 -0.000 0.000 0.214 24 R C 0.229 176.496 176.300 -0.056 0.000 0.961 24 R CA 0.066 56.141 56.100 -0.043 0.000 1.086 24 R CB -0.051 30.232 30.300 -0.029 0.000 1.037 24 R HN 0.185 nan 8.270 nan 0.000 0.493 25 K N -0.374 119.977 120.400 -0.081 0.000 3.020 25 K HA -0.276 4.044 4.320 -0.000 0.000 0.266 25 K C 0.282 176.839 176.600 -0.071 0.000 1.067 25 K CA 1.180 57.416 56.287 -0.085 0.000 0.780 25 K CB -0.979 31.479 32.500 -0.070 0.000 1.220 25 K HN 0.408 nan 8.250 nan 0.000 0.483 26 E N 0.173 120.332 120.200 -0.067 0.000 2.112 26 E HA -0.018 4.332 4.350 -0.000 0.000 0.190 26 E C 0.956 177.522 176.600 -0.056 0.000 0.979 26 E CA 1.165 57.534 56.400 -0.053 0.000 0.814 26 E CB 0.095 29.769 29.700 -0.043 0.000 0.762 26 E HN 0.580 nan 8.360 nan 0.000 0.460 27 I N -1.109 119.416 120.570 -0.075 0.000 2.603 27 I HA 0.488 4.658 4.170 -0.000 0.000 0.300 27 I C -2.711 173.344 176.117 -0.104 0.000 1.017 27 I CA -3.138 58.118 61.300 -0.074 0.000 1.098 27 I CB 1.514 39.474 38.000 -0.066 0.000 1.279 27 I HN -0.308 nan 8.210 nan 0.000 0.437 28 P HA 0.476 nan 4.420 nan 0.000 0.272 28 P C -0.959 176.262 177.300 -0.132 0.000 1.230 28 P CA -0.244 62.800 63.100 -0.094 0.000 0.788 28 P CB 0.903 32.569 31.700 -0.056 0.000 0.949 29 A N 0.795 123.535 122.820 -0.134 0.000 2.582 29 A HA 0.422 4.742 4.320 -0.000 0.000 0.297 29 A C -1.127 176.432 177.584 -0.041 0.000 1.059 29 A CA -0.751 51.196 52.037 -0.150 0.000 0.705 29 A CB 1.005 19.730 19.000 -0.458 0.000 1.279 29 A HN 0.405 nan 8.150 nan 0.000 0.404 30 K N 2.391 122.835 120.400 0.074 0.000 2.250 30 K HA 0.359 4.679 4.320 -0.000 0.000 0.285 30 K C -0.405 176.282 176.600 0.145 0.000 1.097 30 K CA -0.450 55.913 56.287 0.127 0.000 0.913 30 K CB 0.064 32.691 32.500 0.211 0.000 1.179 30 K HN 0.547 nan 8.250 nan 0.000 0.462 31 I N 5.274 125.880 120.570 0.061 0.000 2.496 31 I HA 0.008 4.178 4.170 -0.000 0.000 0.285 31 I C 1.310 177.426 176.117 -0.002 0.000 1.080 31 I CA 0.201 61.522 61.300 0.035 0.000 1.404 31 I CB 0.667 38.658 38.000 -0.015 0.000 1.403 31 I HN 0.631 nan 8.210 nan 0.000 0.539 32 I N 5.236 125.771 120.570 -0.059 0.000 3.339 32 I HA 0.132 4.302 4.170 -0.000 0.000 0.285 32 I C 0.059 176.191 176.117 0.025 0.000 1.201 32 I CA 0.626 61.859 61.300 -0.113 0.000 1.434 32 I CB 0.375 38.142 38.000 -0.389 0.000 1.152 32 I HN 0.445 nan 8.210 nan 0.000 0.443 33 F N 0.593 120.468 119.950 -0.124 0.000 2.688 33 F HA 0.486 5.013 4.527 -0.000 0.000 0.308 33 F C -1.329 174.449 175.800 -0.037 0.000 1.117 33 F CA -0.668 57.282 58.000 -0.083 0.000 0.976 33 F CB 1.409 40.342 39.000 -0.111 0.000 1.291 33 F HN -0.179 nan 8.300 nan 0.000 0.439 34 E N 3.703 123.237 120.200 -1.110 0.000 2.321 34 E HA 0.451 4.801 4.350 -0.000 0.000 0.278 34 E C -2.177 173.869 176.600 -0.924 0.000 0.902 34 E CA -0.619 55.339 56.400 -0.737 0.000 0.758 34 E CB 2.136 31.635 29.700 -0.336 0.000 1.213 34 E HN 0.701 nan 8.360 nan 0.000 0.426 35 D N 1.789 121.935 120.400 -0.422 0.000 2.798 35 D HA 0.109 4.749 4.640 -0.000 0.000 0.308 35 D C 0.532 176.820 176.300 -0.019 0.000 1.187 35 D CA -0.387 53.514 54.000 -0.166 0.000 1.033 35 D CB 0.139 41.002 40.800 0.104 0.000 1.445 35 D HN 0.421 nan 8.370 nan 0.000 0.550 36 D N -0.444 119.970 120.400 0.024 0.000 2.263 36 D HA -0.160 4.480 4.640 -0.000 0.000 0.208 36 D C 1.159 177.495 176.300 0.060 0.000 0.971 36 D CA 0.936 54.953 54.000 0.027 0.000 0.867 36 D CB 0.044 40.854 40.800 0.015 0.000 0.929 36 D HN 0.398 nan 8.370 nan 0.000 0.492 37 R N -0.517 120.051 120.500 0.113 0.000 2.250 37 R HA 0.247 4.587 4.340 -0.000 0.000 0.194 37 R C 0.834 177.266 176.300 0.220 0.000 0.927 37 R CA 0.670 56.863 56.100 0.155 0.000 1.052 37 R CB 0.595 30.979 30.300 0.139 0.000 1.055 37 R HN 0.374 nan 8.270 nan 0.000 0.537 38 C N -1.736 117.710 119.300 0.243 0.000 3.340 38 C HA 0.801 5.261 4.460 -0.000 0.000 0.333 38 C C -1.552 173.534 174.990 0.161 0.000 1.464 38 C CA -1.412 57.735 59.018 0.216 0.000 1.337 38 C CB 1.120 28.999 27.740 0.231 0.000 1.740 38 C HN 0.152 nan 8.230 nan 0.000 0.450 39 L N 1.282 122.598 121.223 0.156 0.000 2.464 39 L HA 0.794 5.134 4.340 -0.000 0.000 0.266 39 L C -0.332 176.641 176.870 0.171 0.000 0.965 39 L CA -0.322 54.605 54.840 0.146 0.000 0.833 39 L CB 1.709 43.847 42.059 0.131 0.000 1.296 39 L HN 1.373 nan 8.230 nan 0.000 0.405 40 A N 4.597 127.514 122.820 0.162 0.000 2.304 40 A HA 0.856 5.176 4.320 -0.000 0.000 0.314 40 A C -1.239 176.362 177.584 0.029 0.000 1.187 40 A CA -0.351 51.707 52.037 0.034 0.000 0.810 40 A CB 0.409 19.427 19.000 0.030 0.000 1.183 40 A HN 0.701 nan 8.150 nan 0.000 0.487 41 F N -0.065 119.799 119.950 -0.144 0.000 2.643 41 F HA 0.595 5.122 4.527 -0.000 0.000 0.314 41 F C -0.361 175.329 175.800 -0.184 0.000 1.096 41 F CA -1.147 56.734 58.000 -0.197 0.000 0.953 41 F CB 0.902 39.807 39.000 -0.157 0.000 1.345 41 F HN 0.519 nan 8.300 nan 0.000 0.468 42 H N 1.354 120.517 119.070 0.154 0.000 2.732 42 H HA 0.104 4.660 4.556 -0.000 0.000 0.351 42 H C -0.680 174.683 175.328 0.058 0.000 1.090 42 H CA 0.218 56.318 56.048 0.085 0.000 1.431 42 H CB 1.130 30.936 29.762 0.073 0.000 1.447 42 H HN 0.644 nan 8.280 nan 0.000 0.582 43 D N 2.669 123.081 120.400 0.020 0.000 2.350 43 D HA -0.011 4.629 4.640 -0.000 0.000 0.249 43 D C 1.485 177.789 176.300 0.006 0.000 1.119 43 D CA -0.324 53.607 54.000 -0.116 0.000 0.886 43 D CB 0.901 41.340 40.800 -0.603 0.000 1.195 43 D HN 0.612 nan 8.370 nan 0.000 0.437 44 I N 0.256 120.858 120.570 0.053 0.000 3.291 44 I HA 0.012 4.182 4.170 -0.000 0.000 0.279 44 I C 0.286 176.431 176.117 0.045 0.000 1.294 44 I CA 0.208 61.543 61.300 0.058 0.000 1.428 44 I CB 0.180 38.219 38.000 0.065 0.000 1.070 44 I HN -0.036 nan 8.210 nan 0.000 0.478 45 S N 3.473 119.195 115.700 0.037 0.000 2.062 45 S HA 0.369 4.839 4.470 -0.000 0.000 0.163 45 S C -2.378 172.284 174.600 0.103 0.000 1.612 45 S CA -0.988 57.253 58.200 0.067 0.000 1.251 45 S CB 0.266 63.515 63.200 0.082 0.000 1.174 45 S HN 0.254 nan 8.310 nan 0.000 0.428 46 P HA 0.053 nan 4.420 nan 0.000 0.265 46 P C -0.215 177.269 177.300 0.308 0.000 1.187 46 P CA 0.104 63.356 63.100 0.255 0.000 0.766 46 P CB 0.708 32.511 31.700 0.172 0.000 0.820 47 Q N 0.318 120.366 119.800 0.415 0.000 2.198 47 Q HA 0.457 4.797 4.340 -0.000 0.000 0.209 47 Q C 0.353 176.366 176.000 0.023 0.000 0.848 47 Q CA -0.064 55.809 55.803 0.117 0.000 0.974 47 Q CB 0.942 29.680 28.738 0.001 0.000 1.115 47 Q HN 0.622 nan 8.270 nan 0.000 0.494 48 A N -0.061 122.801 122.820 0.070 0.000 2.601 48 A HA 0.558 4.878 4.320 -0.000 0.000 0.291 48 A C -2.320 175.318 177.584 0.090 0.000 1.075 48 A CA -1.010 51.050 52.037 0.039 0.000 0.671 48 A CB 0.616 19.608 19.000 -0.013 0.000 1.277 48 A HN -0.171 nan 8.150 nan 0.000 0.417 49 P HA -0.077 nan 4.420 nan 0.000 0.216 49 P C 0.483 177.848 177.300 0.108 0.000 1.157 49 P CA 1.766 64.910 63.100 0.073 0.000 0.880 49 P CB 0.136 31.870 31.700 0.056 0.000 0.791 50 T N -0.452 114.186 114.554 0.140 0.000 2.770 50 T HA 0.321 4.671 4.350 -0.000 0.000 0.283 50 T C -0.786 174.086 174.700 0.287 0.000 0.988 50 T CA -0.371 61.863 62.100 0.223 0.000 0.957 50 T CB 0.402 69.405 68.868 0.225 0.000 0.930 50 T HN 0.123 nan 8.240 nan 0.000 0.443 51 H N 3.782 122.981 119.070 0.216 0.000 3.240 51 H HA 0.476 5.032 4.556 -0.000 0.000 0.326 51 H C -1.474 173.974 175.328 0.200 0.000 1.015 51 H CA -1.074 55.052 56.048 0.130 0.000 1.504 51 H CB 0.578 30.398 29.762 0.097 0.000 1.754 51 H HN 0.616 nan 8.280 nan 0.000 0.505 52 F N 3.384 123.405 119.950 0.118 0.000 2.611 52 F HA 0.695 5.222 4.527 -0.000 0.000 0.324 52 F C -1.946 173.684 175.800 -0.284 0.000 1.061 52 F CA -1.263 56.623 58.000 -0.190 0.000 0.954 52 F CB 1.246 40.045 39.000 -0.335 0.000 1.301 52 F HN 0.201 nan 8.300 nan 0.000 0.482 53 L N 2.001 122.966 121.223 -0.431 0.000 2.342 53 L HA 0.775 5.115 4.340 -0.000 0.000 0.271 53 L C -1.058 175.506 176.870 -0.509 0.000 1.008 53 L CA -1.338 53.120 54.840 -0.638 0.000 0.818 53 L CB 2.132 43.552 42.059 -1.065 0.000 1.296 53 L HN 0.558 nan 8.230 nan 0.000 0.427 54 V N 3.729 123.466 119.914 -0.294 0.000 2.409 54 V HA 0.459 4.579 4.120 -0.000 0.000 0.290 54 V C -0.209 175.844 176.094 -0.067 0.000 1.017 54 V CA -0.447 61.779 62.300 -0.123 0.000 0.841 54 V CB 1.535 33.346 31.823 -0.020 0.000 1.003 54 V HN 0.591 nan 8.190 nan 0.000 0.426 55 I N 3.429 123.985 120.570 -0.023 0.000 2.603 55 I HA 0.798 4.968 4.170 -0.000 0.000 0.300 55 I C -2.656 173.592 176.117 0.218 0.000 1.017 55 I CA -2.699 58.674 61.300 0.121 0.000 1.098 55 I CB 2.904 40.928 38.000 0.040 0.000 1.279 55 I HN 0.336 nan 8.210 nan 0.000 0.437 56 P HA 0.234 nan 4.420 nan 0.000 0.278 56 P C -0.561 176.952 177.300 0.354 0.000 1.238 56 P CA -0.397 62.871 63.100 0.280 0.000 0.794 56 P CB 1.545 33.377 31.700 0.219 0.000 0.955 57 K N 0.949 121.495 120.400 0.243 0.000 2.155 57 K HA -0.063 4.257 4.320 -0.000 0.000 0.203 57 K C 1.168 177.911 176.600 0.238 0.000 1.052 57 K CA 0.882 57.303 56.287 0.224 0.000 0.948 57 K CB -0.021 32.561 32.500 0.136 0.000 0.728 57 K HN 0.416 nan 8.250 nan 0.000 0.448 58 K N 1.921 122.427 120.400 0.178 0.000 2.368 58 K HA -0.058 4.261 4.320 -0.000 0.000 0.282 58 K C -0.710 175.946 176.600 0.094 0.000 1.035 58 K CA -0.005 56.357 56.287 0.125 0.000 0.973 58 K CB 0.429 32.976 32.500 0.078 0.000 0.957 58 K HN 0.136 nan 8.250 nan 0.000 0.474 59 H N 6.564 125.602 119.070 -0.052 0.000 3.109 59 H HA 0.147 4.703 4.556 -0.000 0.000 0.266 59 H C -0.656 174.552 175.328 -0.199 0.000 1.334 59 H CA -0.499 55.404 56.048 -0.242 0.000 1.456 59 H CB 0.038 29.762 29.762 -0.064 0.000 1.587 59 H HN 0.459 nan 8.280 nan 0.000 0.500 60 I N 4.650 125.002 120.570 -0.364 0.000 2.321 60 I HA -0.048 4.122 4.170 -0.000 0.000 0.291 60 I C 1.606 177.530 176.117 -0.321 0.000 0.998 60 I CA -0.322 60.805 61.300 -0.288 0.000 1.227 60 I CB 1.827 39.761 38.000 -0.110 0.000 1.368 60 I HN 0.601 nan 8.210 nan 0.000 0.466 61 S N 4.771 120.264 115.700 -0.346 0.000 2.423 61 S HA -0.074 4.396 4.470 -0.000 0.000 0.231 61 S C 0.526 175.221 174.600 0.158 0.000 1.014 61 S CA 0.384 58.549 58.200 -0.058 0.000 0.965 61 S CB -0.075 63.117 63.200 -0.013 0.000 0.785 61 S HN 0.792 nan 8.310 nan 0.000 0.495 62 Q N -1.436 118.414 119.800 0.083 0.000 2.594 62 Q HA 0.418 4.758 4.340 -0.000 0.000 0.278 62 Q C -0.008 176.019 176.000 0.044 0.000 0.961 62 Q CA -0.774 55.088 55.803 0.100 0.000 0.844 62 Q CB 0.535 29.390 28.738 0.195 0.000 1.475 62 Q HN 0.060 nan 8.270 nan 0.000 0.389 63 I N 2.216 122.805 120.570 0.030 0.000 2.567 63 I HA -0.236 3.934 4.170 -0.000 0.000 0.257 63 I C 1.953 178.082 176.117 0.019 0.000 1.184 63 I CA 2.449 63.761 61.300 0.019 0.000 1.451 63 I CB 0.004 38.010 38.000 0.010 0.000 1.089 63 I HN 0.774 nan 8.210 nan 0.000 0.441 64 S N -0.435 115.282 115.700 0.028 0.000 2.481 64 S HA -0.063 4.407 4.470 -0.000 0.000 0.231 64 S C 1.591 176.199 174.600 0.015 0.000 0.996 64 S CA 0.769 58.983 58.200 0.023 0.000 0.942 64 S CB -0.970 62.248 63.200 0.030 0.000 0.768 64 S HN 0.415 nan 8.310 nan 0.000 0.520 65 V N -1.953 117.968 119.914 0.011 0.000 3.483 65 V HA 0.698 4.818 4.120 -0.000 0.000 0.301 65 V C 0.707 176.795 176.094 -0.010 0.000 1.389 65 V CA -0.554 61.745 62.300 -0.003 0.000 1.101 65 V CB -0.999 30.816 31.823 -0.014 0.000 0.971 65 V HN 0.530 nan 8.190 nan 0.000 0.434 66 A N 1.247 124.065 122.820 -0.003 0.000 2.462 66 A HA 0.431 4.751 4.320 -0.000 0.000 0.243 66 A C 0.495 178.078 177.584 -0.001 0.000 1.076 66 A CA -0.095 51.940 52.037 -0.003 0.000 0.773 66 A CB 0.028 19.033 19.000 0.007 0.000 1.010 66 A HN 0.678 nan 8.150 nan 0.000 0.493 67 E N 1.093 121.292 120.200 -0.002 0.000 2.280 67 E HA 0.127 4.477 4.350 -0.000 0.000 0.264 67 E C -0.347 176.256 176.600 0.006 0.000 1.064 67 E CA -0.738 55.663 56.400 0.001 0.000 0.900 67 E CB 0.577 30.276 29.700 -0.001 0.000 1.123 67 E HN 0.640 nan 8.360 nan 0.000 0.418 68 D N 0.827 121.231 120.400 0.006 0.000 2.182 68 D HA -0.139 4.501 4.640 -0.000 0.000 0.201 68 D C 0.876 177.182 176.300 0.010 0.000 0.986 68 D CA 1.135 55.140 54.000 0.008 0.000 0.847 68 D CB -0.020 40.784 40.800 0.007 0.000 0.942 68 D HN 0.329 nan 8.370 nan 0.000 0.467 69 D N 0.252 120.658 120.400 0.009 0.000 2.317 69 D HA -0.070 4.570 4.640 -0.000 0.000 0.211 69 D C 0.916 177.225 176.300 0.014 0.000 0.966 69 D CA 0.471 54.477 54.000 0.010 0.000 0.876 69 D CB -0.058 40.746 40.800 0.008 0.000 0.927 69 D HN 0.171 nan 8.370 nan 0.000 0.519 70 D N 0.919 121.329 120.400 0.016 0.000 2.378 70 D HA -0.093 4.547 4.640 -0.000 0.000 0.227 70 D C 1.831 178.150 176.300 0.031 0.000 1.012 70 D CA 0.185 54.199 54.000 0.023 0.000 0.905 70 D CB -0.031 40.782 40.800 0.020 0.000 0.895 70 D HN 0.589 nan 8.370 nan 0.000 0.532 71 E N 0.036 120.252 120.200 0.027 0.000 2.153 71 E HA -0.137 4.213 4.350 -0.000 0.000 0.194 71 E C 1.818 178.443 176.600 0.042 0.000 0.988 71 E CA 0.890 57.309 56.400 0.032 0.000 0.811 71 E CB -0.198 29.517 29.700 0.025 0.000 0.746 71 E HN -0.100 nan 8.360 nan 0.000 0.466 72 S N 0.510 116.233 115.700 0.038 0.000 2.368 72 S HA -0.083 4.387 4.470 -0.000 0.000 0.224 72 S C 1.765 176.411 174.600 0.078 0.000 1.029 72 S CA 0.859 59.085 58.200 0.044 0.000 0.988 72 S CB -0.260 62.951 63.200 0.017 0.000 0.838 72 S HN 0.299 nan 8.310 nan 0.000 0.462 73 L N 1.743 123.010 121.223 0.075 0.000 2.046 73 L HA 0.014 4.354 4.340 -0.000 0.000 0.208 73 L C 1.872 178.832 176.870 0.149 0.000 1.077 73 L CA 1.645 56.558 54.840 0.120 0.000 0.747 73 L CB -0.584 41.529 42.059 0.090 0.000 0.896 73 L HN 0.310 nan 8.230 nan 0.000 0.432 74 L N -0.912 120.370 121.223 0.099 0.000 2.027 74 L HA -0.069 4.271 4.340 -0.000 0.000 0.206 74 L C 2.534 179.453 176.870 0.081 0.000 1.074 74 L CA 1.230 56.119 54.840 0.081 0.000 0.745 74 L CB -1.436 40.657 42.059 0.055 0.000 0.898 74 L HN 0.428 nan 8.230 nan 0.000 0.433 75 G N -1.430 107.420 108.800 0.084 0.000 2.448 75 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.219 75 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.219 75 G C 1.362 176.324 174.900 0.102 0.000 1.127 75 G CA 0.793 45.939 45.100 0.076 0.000 0.766 75 G HN 0.380 nan 8.290 nan 0.000 0.552 76 H N 0.638 119.727 119.070 0.032 0.000 2.389 76 H HA 0.103 4.659 4.556 -0.000 0.000 0.299 76 H C 2.504 177.852 175.328 0.034 0.000 1.081 76 H CA 1.097 57.166 56.048 0.034 0.000 1.345 76 H CB -0.247 29.546 29.762 0.052 0.000 1.393 76 H HN 0.264 nan 8.280 nan 0.000 0.520 77 L N -0.694 120.532 121.223 0.005 0.000 2.079 77 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 77 L C 2.496 179.327 176.870 -0.065 0.000 1.081 77 L CA 1.542 56.356 54.840 -0.044 0.000 0.752 77 L CB -0.420 41.658 42.059 0.031 0.000 0.896 77 L HN 0.375 nan 8.230 nan 0.000 0.433 78 M N -0.997 118.587 119.600 -0.027 0.000 2.236 78 M HA -0.127 4.353 4.480 -0.000 0.000 0.266 78 M C 2.204 178.484 176.300 -0.033 0.000 1.070 78 M CA 1.164 56.456 55.300 -0.013 0.000 1.137 78 M CB -0.009 32.603 32.600 0.020 0.000 1.378 78 M HN 0.146 nan 8.290 nan 0.000 0.426 79 I N -0.374 120.161 120.570 -0.058 0.000 2.252 79 I HA -0.182 3.988 4.170 -0.000 0.000 0.245 79 I C 2.333 178.347 176.117 -0.172 0.000 1.102 79 I CA 1.304 62.560 61.300 -0.073 0.000 1.385 79 I CB -0.946 37.043 38.000 -0.019 0.000 1.064 79 I HN 0.095 nan 8.210 nan 0.000 0.414 80 V N 1.094 120.830 119.914 -0.295 0.000 2.358 80 V HA -0.145 3.975 4.120 -0.000 0.000 0.246 80 V C 2.660 178.622 176.094 -0.220 0.000 1.047 80 V CA 1.892 63.954 62.300 -0.396 0.000 1.035 80 V CB -1.240 30.294 31.823 -0.481 0.000 0.658 80 V HN 0.485 nan 8.190 nan 0.000 0.452 81 G N 1.147 109.890 108.800 -0.095 0.000 2.418 81 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.217 81 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.217 81 G C 1.517 176.396 174.900 -0.034 0.000 1.158 81 G CA 1.257 46.371 45.100 0.024 0.000 0.771 81 G HN 0.668 nan 8.290 nan 0.000 0.545 82 K N 0.631 120.996 120.400 -0.059 0.000 2.097 82 K HA 0.113 4.433 4.320 -0.000 0.000 0.205 82 K C 2.198 178.744 176.600 -0.089 0.000 1.050 82 K CA 1.315 57.574 56.287 -0.047 0.000 0.938 82 K CB -0.193 32.362 32.500 0.092 0.000 0.718 82 K HN 0.216 nan 8.250 nan 0.000 0.442 83 K N 0.514 120.839 120.400 -0.125 0.000 2.025 83 K HA -0.063 4.257 4.320 -0.000 0.000 0.207 83 K C 2.232 178.719 176.600 -0.189 0.000 1.049 83 K CA 1.641 57.832 56.287 -0.161 0.000 0.933 83 K CB -0.421 31.930 32.500 -0.247 0.000 0.714 83 K HN 0.211 nan 8.250 nan 0.000 0.438 84 C N 0.701 119.860 119.300 -0.235 0.000 2.425 84 C HA -0.082 4.378 4.460 -0.000 0.000 0.277 84 C C 2.913 177.740 174.990 -0.271 0.000 1.280 84 C CA 0.825 59.647 59.018 -0.326 0.000 1.744 84 C CB -0.916 26.496 27.740 -0.547 0.000 1.989 84 C HN 0.546 nan 8.230 nan 0.000 0.491 85 A N 0.485 123.230 122.820 -0.126 0.000 1.902 85 A HA 0.087 4.407 4.320 -0.000 0.000 0.217 85 A C 2.358 179.871 177.584 -0.119 0.000 1.181 85 A CA 1.991 53.935 52.037 -0.155 0.000 0.623 85 A CB -0.818 17.761 19.000 -0.702 0.000 0.818 85 A HN 0.564 nan 8.150 nan 0.000 0.443 86 A N -0.012 122.753 122.820 -0.093 0.000 1.898 86 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 86 A C 1.736 179.297 177.584 -0.038 0.000 1.181 86 A CA 1.853 53.876 52.037 -0.024 0.000 0.620 86 A CB -0.542 18.451 19.000 -0.011 0.000 0.819 86 A HN 0.431 nan 8.150 nan 0.000 0.442 87 D N 0.008 120.361 120.400 -0.078 0.000 2.178 87 D HA -0.068 4.572 4.640 -0.000 0.000 0.202 87 D C 1.518 177.782 176.300 -0.060 0.000 0.974 87 D CA 0.845 54.801 54.000 -0.073 0.000 0.841 87 D CB -0.253 40.484 40.800 -0.105 0.000 0.953 87 D HN 0.436 nan 8.370 nan 0.000 0.478 88 L N -0.377 120.800 121.223 -0.077 0.000 2.627 88 L HA 0.175 4.515 4.340 -0.000 0.000 0.233 88 L C 1.164 178.041 176.870 0.012 0.000 1.144 88 L CA 0.161 54.981 54.840 -0.034 0.000 0.892 88 L CB -0.279 41.754 42.059 -0.043 0.000 1.039 88 L HN 0.088 nan 8.230 nan 0.000 0.442 89 G N 0.845 109.650 108.800 0.009 0.000 2.221 89 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.265 89 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.265 89 G C 0.254 175.187 174.900 0.055 0.000 1.041 89 G CA -0.206 44.911 45.100 0.029 0.000 0.807 89 G HN 0.317 nan 8.290 nan 0.000 0.502 90 L N 1.091 122.357 121.223 0.073 0.000 2.480 90 L HA 0.167 4.507 4.340 -0.000 0.000 0.243 90 L C 1.645 178.620 176.870 0.176 0.000 1.315 90 L CA -0.075 54.845 54.840 0.134 0.000 1.231 90 L CB -0.285 41.868 42.059 0.157 0.000 1.444 90 L HN 0.400 nan 8.230 nan 0.000 0.409 91 N N 0.179 118.944 118.700 0.109 0.000 2.494 91 N HA -0.139 4.601 4.740 -0.000 0.000 0.182 91 N C 1.124 176.674 175.510 0.066 0.000 1.076 91 N CA 0.726 53.829 53.050 0.088 0.000 0.908 91 N CB 0.075 38.594 38.487 0.053 0.000 0.967 91 N HN 0.364 nan 8.380 nan 0.000 0.449 92 K N -0.646 119.794 120.400 0.067 0.000 2.379 92 K HA 0.274 4.594 4.320 -0.000 0.000 0.194 92 K C 0.408 177.013 176.600 0.008 0.000 1.031 92 K CA 0.456 56.762 56.287 0.031 0.000 1.037 92 K CB 0.425 32.942 32.500 0.028 0.000 0.824 92 K HN 0.343 nan 8.250 nan 0.000 0.516 93 G N 0.603 109.432 108.800 0.049 0.000 2.347 93 G HA2 0.082 4.042 3.960 -0.000 0.000 0.477 93 G HA3 0.082 4.042 3.960 -0.000 0.000 0.477 93 G C -1.761 173.194 174.900 0.092 0.000 1.349 93 G CA -0.910 44.151 45.100 -0.066 0.000 1.000 93 G HN 0.147 nan 8.290 nan 0.000 0.605 94 Y N -2.736 117.549 120.300 -0.024 0.000 2.779 94 Y HA 0.877 5.426 4.550 -0.000 0.000 0.340 94 Y C -0.683 175.189 175.900 -0.048 0.000 1.252 94 Y CA -1.209 56.870 58.100 -0.035 0.000 1.072 94 Y CB 1.121 39.568 38.460 -0.022 0.000 1.343 94 Y HN 0.872 nan 8.280 nan 0.000 0.450 95 R N 1.732 122.322 120.500 0.150 0.000 2.628 95 R HA 0.750 5.090 4.340 -0.000 0.000 0.288 95 R C -1.826 174.527 176.300 0.088 0.000 0.980 95 R CA -0.777 55.362 56.100 0.065 0.000 0.891 95 R CB 1.737 32.047 30.300 0.018 0.000 1.188 95 R HN 0.921 nan 8.270 nan 0.000 0.450 96 M N 3.842 123.492 119.600 0.082 0.000 2.336 96 M HA 0.457 4.937 4.480 -0.000 0.000 0.342 96 M C -1.170 175.152 176.300 0.036 0.000 1.128 96 M CA -0.955 54.376 55.300 0.051 0.000 1.016 96 M CB 2.241 34.882 32.600 0.069 0.000 1.665 96 M HN 0.299 nan 8.290 nan 0.000 0.445 97 V N 3.487 123.426 119.914 0.042 0.000 2.686 97 V HA 0.545 4.665 4.120 -0.000 0.000 0.306 97 V C -0.923 175.219 176.094 0.080 0.000 1.065 97 V CA -0.809 61.510 62.300 0.033 0.000 0.894 97 V CB 2.315 34.110 31.823 -0.048 0.000 1.004 97 V HN 0.605 nan 8.190 nan 0.000 0.424 98 V N 3.911 123.840 119.914 0.025 0.000 2.444 98 V HA 0.527 4.647 4.120 -0.000 0.000 0.294 98 V C -0.500 175.569 176.094 -0.041 0.000 1.022 98 V CA -0.761 61.533 62.300 -0.011 0.000 0.850 98 V CB 1.981 33.792 31.823 -0.019 0.000 0.992 98 V HN 0.853 nan 8.190 nan 0.000 0.426 99 N N 3.275 121.926 118.700 -0.083 0.000 2.438 99 N HA 0.498 5.238 4.740 -0.000 0.000 0.282 99 N C -0.551 174.904 175.510 -0.091 0.000 1.037 99 N CA -0.469 52.534 53.050 -0.079 0.000 0.942 99 N CB 2.030 40.481 38.487 -0.061 0.000 1.136 99 N HN 0.800 nan 8.380 nan 0.000 0.481 100 E N 1.140 121.313 120.200 -0.045 0.000 2.199 100 E HA 0.603 4.953 4.350 -0.000 0.000 0.265 100 E C 0.456 177.073 176.600 0.028 0.000 0.882 100 E CA -0.556 55.838 56.400 -0.011 0.000 0.759 100 E CB 0.788 30.493 29.700 0.008 0.000 1.148 100 E HN 0.696 nan 8.360 nan 0.000 0.412 101 G N 2.723 111.576 108.800 0.089 0.000 2.682 101 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.256 101 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.256 101 G C 0.957 175.927 174.900 0.117 0.000 1.333 101 G CA 0.092 45.297 45.100 0.174 0.000 0.904 101 G HN 0.719 nan 8.290 nan 0.000 0.569 102 S N -1.100 114.674 115.700 0.124 0.000 2.351 102 S HA -0.154 4.316 4.470 -0.000 0.000 0.220 102 S C 1.957 176.581 174.600 0.041 0.000 1.035 102 S CA 2.287 60.537 58.200 0.083 0.000 1.031 102 S CB -0.460 62.781 63.200 0.069 0.000 0.928 102 S HN 0.623 nan 8.310 nan 0.000 0.433 103 D N 0.297 120.713 120.400 0.028 0.000 2.218 103 D HA 0.010 4.650 4.640 -0.000 0.000 0.204 103 D C 1.887 178.183 176.300 -0.007 0.000 0.976 103 D CA 1.127 55.130 54.000 0.006 0.000 0.853 103 D CB -0.759 40.041 40.800 0.001 0.000 0.939 103 D HN 0.529 nan 8.370 nan 0.000 0.481 104 G N -0.666 108.133 108.800 -0.002 0.000 2.650 104 G HA2 0.167 4.127 3.960 -0.000 0.000 0.214 104 G HA3 0.167 4.127 3.960 -0.000 0.000 0.214 104 G C 1.182 176.066 174.900 -0.026 0.000 1.136 104 G CA 0.527 45.615 45.100 -0.021 0.000 0.789 104 G HN 0.442 nan 8.290 nan 0.000 0.536 105 G N -0.683 108.112 108.800 -0.009 0.000 2.182 105 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.248 105 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.248 105 G C 0.134 175.033 174.900 -0.002 0.000 1.042 105 G CA 0.360 45.458 45.100 -0.004 0.000 0.775 105 G HN 0.717 nan 8.290 nan 0.000 0.501 106 Q N 0.237 120.016 119.800 -0.037 0.000 2.295 106 Q HA 0.542 4.882 4.340 -0.000 0.000 0.259 106 Q C 1.433 177.334 176.000 -0.165 0.000 0.976 106 Q CA 0.308 56.040 55.803 -0.118 0.000 0.923 106 Q CB 0.462 29.039 28.738 -0.269 0.000 1.185 106 Q HN 0.471 nan 8.270 nan 0.000 0.410 107 S N 2.071 117.721 115.700 -0.084 0.000 2.514 107 S HA 0.150 4.620 4.470 -0.000 0.000 0.223 107 S C 0.387 174.902 174.600 -0.142 0.000 1.046 107 S CA -0.302 57.859 58.200 -0.066 0.000 0.914 107 S CB 0.589 63.794 63.200 0.008 0.000 0.807 107 S HN 0.366 nan 8.310 nan 0.000 0.497 108 V N 2.760 122.551 119.914 -0.206 0.000 2.370 108 V HA 0.355 4.475 4.120 -0.000 0.000 0.283 108 V C -1.064 174.887 176.094 -0.238 0.000 1.023 108 V CA -0.687 61.431 62.300 -0.304 0.000 0.857 108 V CB 0.363 31.693 31.823 -0.822 0.000 0.985 108 V HN 0.377 nan 8.190 nan 0.000 0.443 109 Y N 4.612 124.943 120.300 0.053 0.000 2.735 109 Y HA 0.357 4.907 4.550 0.000 0.000 0.354 109 Y C 0.504 176.602 175.900 0.330 0.000 1.288 109 Y CA 0.109 58.306 58.100 0.160 0.000 1.836 109 Y CB -0.417 38.112 38.460 0.116 0.000 1.920 109 Y HN 0.757 nan 8.280 nan 0.000 0.438 110 H N -1.210 118.036 119.070 0.293 0.000 3.179 110 H HA 0.373 4.929 4.556 -0.000 0.000 0.331 110 H C -1.202 174.395 175.328 0.447 0.000 1.013 110 H CA -0.885 55.427 56.048 0.440 0.000 1.430 110 H CB 0.858 30.878 29.762 0.430 0.000 1.895 110 H HN 0.063 nan 8.280 nan 0.000 0.468 111 V N 6.562 126.721 119.914 0.407 0.000 2.625 111 V HA -0.044 4.076 4.120 -0.000 0.000 0.305 111 V C 0.332 176.744 176.094 0.530 0.000 1.055 111 V CA 0.880 63.372 62.300 0.320 0.000 1.209 111 V CB -0.620 31.294 31.823 0.153 0.000 0.877 111 V HN 0.733 nan 8.190 nan 0.000 0.489 112 H N 4.044 123.259 119.070 0.241 0.000 2.768 112 H HA 0.670 5.226 4.556 -0.000 0.000 0.371 112 H C -1.055 174.290 175.328 0.028 0.000 1.151 112 H CA -1.655 54.464 56.048 0.117 0.000 1.165 112 H CB 2.038 31.858 29.762 0.098 0.000 1.722 112 H HN 0.491 nan 8.280 nan 0.000 0.543 113 L N 2.979 124.220 121.223 0.028 0.000 2.287 113 L HA 0.274 4.614 4.340 -0.000 0.000 0.287 113 L C -0.407 176.400 176.870 -0.106 0.000 1.022 113 L CA -0.331 54.493 54.840 -0.027 0.000 0.814 113 L CB 0.585 42.628 42.059 -0.026 0.000 1.217 113 L HN 0.607 nan 8.230 nan 0.000 0.420 114 H N 4.535 123.583 119.070 -0.037 0.000 2.548 114 H HA 0.421 4.977 4.556 -0.000 0.000 0.331 114 H C -0.905 174.294 175.328 -0.215 0.000 1.093 114 H CA -0.431 55.586 56.048 -0.051 0.000 1.367 114 H CB 1.700 31.493 29.762 0.051 0.000 1.455 114 H HN 0.365 nan 8.280 nan 0.000 0.519 115 V N 6.004 125.716 119.914 -0.337 0.000 2.443 115 V HA 0.224 4.344 4.120 -0.000 0.000 0.293 115 V C -0.412 175.459 176.094 -0.373 0.000 1.021 115 V CA -0.649 61.332 62.300 -0.531 0.000 0.848 115 V CB 1.503 32.598 31.823 -1.213 0.000 0.998 115 V HN 0.435 nan 8.190 nan 0.000 0.424 116 L N 4.290 125.406 121.223 -0.178 0.000 2.365 116 L HA 1.032 5.372 4.340 -0.000 0.000 0.273 116 L C 0.499 177.370 176.870 0.002 0.000 1.000 116 L CA 0.118 54.876 54.840 -0.136 0.000 0.819 116 L CB 2.084 43.981 42.059 -0.269 0.000 1.284 116 L HN 0.805 nan 8.230 nan 0.000 0.418 117 G N -0.524 108.304 108.800 0.046 0.000 2.600 117 G HA2 0.532 4.492 3.960 -0.000 0.000 0.293 117 G HA3 0.532 4.492 3.960 -0.000 0.000 0.293 117 G C 0.032 174.979 174.900 0.078 0.000 1.408 117 G CA 0.084 45.240 45.100 0.094 0.000 0.782 117 G HN 0.926 nan 8.290 nan 0.000 0.482 118 G N -1.066 107.779 108.800 0.074 0.000 2.176 118 G HA2 0.081 4.041 3.960 -0.000 0.000 0.232 118 G HA3 0.081 4.041 3.960 -0.000 0.000 0.232 118 G C 0.291 175.211 174.900 0.034 0.000 0.986 118 G CA 1.236 46.371 45.100 0.059 0.000 0.643 118 G HN 1.642 nan 8.290 nan 0.000 0.522 119 R N -1.543 118.966 120.500 0.014 0.000 2.747 119 R HA 0.706 5.046 4.340 -0.000 0.000 0.272 119 R C -0.775 175.503 176.300 -0.037 0.000 1.032 119 R CA -0.989 55.107 56.100 -0.006 0.000 0.896 119 R CB 0.436 30.726 30.300 -0.017 0.000 1.253 119 R HN 0.166 nan 8.270 nan 0.000 0.461 120 Q N 1.740 121.511 119.800 -0.047 0.000 2.296 120 Q HA 0.243 4.583 4.340 -0.000 0.000 0.262 120 Q C -0.769 175.072 176.000 -0.265 0.000 0.981 120 Q CA 0.099 55.858 55.803 -0.074 0.000 0.905 120 Q CB 0.880 29.634 28.738 0.027 0.000 1.186 120 Q HN 0.501 nan 8.270 nan 0.000 0.399 121 M N 3.612 123.094 119.600 -0.197 0.000 2.249 121 M HA 0.287 4.767 4.480 -0.000 0.000 0.351 121 M C -0.382 175.817 176.300 -0.169 0.000 1.180 121 M CA 0.007 55.164 55.300 -0.239 0.000 1.127 121 M CB 0.774 33.327 32.600 -0.079 0.000 1.546 121 M HN 0.754 nan 8.290 nan 0.000 0.461 122 H N -0.043 119.089 119.070 0.102 0.000 2.615 122 H HA 0.476 5.032 4.556 -0.000 0.000 0.346 122 H C -1.150 174.356 175.328 0.297 0.000 1.200 122 H CA -0.743 55.394 56.048 0.147 0.000 1.264 122 H CB 2.127 31.940 29.762 0.086 0.000 1.699 122 H HN 0.648 nan 8.280 nan 0.000 0.567 123 W N 2.960 124.337 121.300 0.128 0.000 2.656 123 W HA 0.265 4.925 4.660 0.000 0.000 0.327 123 W C -2.200 174.339 176.519 0.034 0.000 1.041 123 W CA -1.847 55.527 57.345 0.048 0.000 1.229 123 W CB 1.737 31.212 29.460 0.025 0.000 1.397 123 W HN 0.559 nan 8.180 nan 0.000 0.479 124 P HA 0.191 nan 4.420 nan 0.000 0.274 124 P C -2.414 174.584 177.300 -0.504 0.000 1.246 124 P CA -0.866 61.705 63.100 -0.882 0.000 0.795 124 P CB 0.779 32.098 31.700 -0.634 0.000 1.006 125 P HA 0.148 nan 4.420 nan 0.000 0.225 125 P C 0.184 177.356 177.300 -0.214 0.000 1.768 125 P CA 0.579 63.516 63.100 -0.271 0.000 0.943 125 P CB -0.459 31.101 31.700 -0.234 0.000 1.936 126 G N 0.000 108.696 108.800 -0.173 0.000 5.446 126 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 126 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 126 G CA 0.000 45.023 45.100 -0.129 0.000 0.502 126 G HN 0.000 nan 8.290 nan 0.000 0.925