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 2xg2_1_0 DATA FIRST_RESID 2 DATA SEQUENCE AHKKGLGSTR NGRDSQAKRL GVKRYEGQVV RAGNILVRQR GTRFKPGKNV DATA SEQUENCE GMGRDFTLFA LVDGVVEFQD RGRLGRYVHV RPLA 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.662 177.584 0.130 0.000 1.274 2 A CA 0.000 52.078 52.037 0.069 0.000 0.836 2 A CB 0.000 19.031 19.000 0.052 0.000 0.831 3 H N 0.564 119.634 119.070 0.000 0.000 2.658 3 H HA 0.623 5.179 4.556 -0.000 0.000 0.337 3 H C -0.601 174.727 175.328 0.000 0.000 1.009 3 H CA -0.131 55.917 56.048 0.000 0.000 1.231 3 H CB 1.220 30.982 29.762 0.000 0.000 1.508 3 H HN 0.272 nan 8.280 nan 0.000 0.517 4 K N 4.100 124.339 120.400 -0.268 0.000 2.206 4 K HA 0.325 4.645 4.320 -0.000 0.000 0.264 4 K C -0.786 175.675 176.600 -0.232 0.000 0.967 4 K CA -0.869 55.311 56.287 -0.178 0.000 0.844 4 K CB 0.895 33.324 32.500 -0.118 0.000 1.099 4 K HN 0.552 nan 8.250 nan 0.000 0.441 5 K N 2.139 122.471 120.400 -0.113 0.000 2.123 5 K HA 0.362 4.682 4.320 -0.000 0.000 0.259 5 K C -0.306 176.261 176.600 -0.054 0.000 0.960 5 K CA -0.707 55.535 56.287 -0.076 0.000 0.872 5 K CB 1.363 33.851 32.500 -0.020 0.000 1.079 5 K HN 0.763 nan 8.250 nan 0.000 0.440 6 G N 3.092 111.865 108.800 -0.044 0.000 2.403 6 G HA2 0.409 4.369 3.960 -0.000 0.000 0.259 6 G HA3 0.409 4.369 3.960 -0.000 0.000 0.259 6 G C -0.994 173.895 174.900 -0.018 0.000 1.244 6 G CA -0.435 44.646 45.100 -0.031 0.000 0.849 6 G HN 0.363 nan 8.290 nan 0.000 0.532 7 L N 1.004 122.217 121.223 -0.016 0.000 2.301 7 L HA 0.813 5.153 4.340 -0.000 0.000 0.264 7 L C 0.755 177.620 176.870 -0.009 0.000 1.016 7 L CA -0.576 54.258 54.840 -0.011 0.000 0.821 7 L CB 2.146 44.199 42.059 -0.010 0.000 1.346 7 L HN 0.661 nan 8.230 nan 0.000 0.429 8 G N -0.898 107.899 108.800 -0.006 0.000 2.453 8 G HA2 0.592 4.552 3.960 -0.000 0.000 0.323 8 G HA3 0.592 4.552 3.960 -0.000 0.000 0.323 8 G C -0.229 174.669 174.900 -0.004 0.000 1.198 8 G CA -0.022 45.075 45.100 -0.005 0.000 0.959 8 G HN 0.707 nan 8.290 nan 0.000 0.482 9 S N -0.206 115.492 115.700 -0.004 0.000 2.329 9 S HA 0.662 5.132 4.470 -0.000 0.000 0.234 9 S C 0.616 175.215 174.600 -0.002 0.000 1.288 9 S CA 0.661 58.859 58.200 -0.003 0.000 0.988 9 S CB 0.304 63.502 63.200 -0.003 0.000 0.924 9 S HN 1.377 nan 8.310 nan 0.000 0.479 10 T N -3.032 111.521 114.554 -0.002 0.000 2.900 10 T HA 0.548 4.898 4.350 -0.000 0.000 0.303 10 T C -0.007 174.693 174.700 -0.001 0.000 1.142 10 T CA -1.072 61.028 62.100 -0.001 0.000 1.007 10 T CB 1.676 70.543 68.868 -0.001 0.000 1.156 10 T HN 0.503 nan 8.240 nan 0.000 0.490 11 R N 0.757 121.257 120.500 -0.000 0.000 2.313 11 R HA 0.158 4.498 4.340 -0.000 0.000 0.199 11 R C -0.330 175.970 176.300 0.000 0.000 0.958 11 R CA 0.340 56.440 56.100 0.000 0.000 1.047 11 R CB -0.260 30.040 30.300 0.000 0.000 0.955 11 R HN 0.768 nan 8.270 nan 0.000 0.481 12 N N -1.426 117.275 118.700 0.000 0.000 2.549 12 N HA 0.243 4.983 4.740 -0.000 0.000 0.281 12 N C -0.370 175.140 175.510 0.000 0.000 1.084 12 N CA -0.723 52.328 53.050 0.001 0.000 0.862 12 N CB 1.979 40.467 38.487 0.001 0.000 1.333 12 N HN -0.028 nan 8.380 nan 0.000 0.523 13 G N 1.210 110.010 108.800 0.000 0.000 4.867 13 G HA2 0.254 4.214 3.960 -0.000 0.000 0.258 13 G HA3 0.254 4.214 3.960 -0.000 0.000 0.258 13 G C -0.150 174.750 174.900 0.000 0.000 0.999 13 G CA -0.415 44.685 45.100 0.000 0.000 0.797 13 G HN 0.406 nan 8.290 nan 0.000 0.505 14 R N -0.323 120.178 120.500 0.001 0.000 2.944 14 R HA 0.807 5.147 4.340 -0.000 0.000 0.233 14 R C -1.159 175.142 176.300 0.002 0.000 1.346 14 R CA -0.482 55.619 56.100 0.001 0.000 1.082 14 R CB 1.506 31.807 30.300 0.001 0.000 1.434 14 R HN 0.206 nan 8.270 nan 0.000 0.510 15 D N -1.690 118.711 120.400 0.002 0.000 2.913 15 D HA 0.172 4.812 4.640 -0.000 0.000 0.293 15 D C -1.737 174.565 176.300 0.002 0.000 1.238 15 D CA -0.229 53.773 54.000 0.002 0.000 0.738 15 D CB 1.461 42.262 40.800 0.002 0.000 1.254 15 D HN 0.278 nan 8.370 nan 0.000 0.429 16 S N 0.052 115.753 115.700 0.003 0.000 2.568 16 S HA 0.496 4.966 4.470 -0.000 0.000 0.293 16 S C -1.028 173.573 174.600 0.002 0.000 1.089 16 S CA -0.434 57.767 58.200 0.002 0.000 0.945 16 S CB 1.528 64.730 63.200 0.003 0.000 1.077 16 S HN 0.418 nan 8.310 nan 0.000 0.485 17 Q N 1.961 121.761 119.800 0.001 0.000 2.368 17 Q HA 0.263 4.603 4.340 -0.000 0.000 0.331 17 Q C -0.135 175.866 176.000 0.001 0.000 1.086 17 Q CA 0.593 56.397 55.803 0.000 0.000 1.031 17 Q CB 0.263 29.000 28.738 -0.001 0.000 1.125 17 Q HN 0.713 nan 8.270 nan 0.000 0.389 18 A N 4.394 127.215 122.820 0.001 0.000 2.488 18 A HA 0.148 4.468 4.320 -0.000 0.000 0.249 18 A C 0.226 177.811 177.584 0.001 0.000 1.083 18 A CA -0.255 51.783 52.037 0.002 0.000 0.768 18 A CB 0.359 19.360 19.000 0.002 0.000 1.017 18 A HN 0.770 nan 8.150 nan 0.000 0.496 19 K N 0.710 121.111 120.400 0.003 0.000 2.404 19 K HA 0.119 4.439 4.320 -0.000 0.000 0.194 19 K C 0.110 176.709 176.600 -0.001 0.000 1.023 19 K CA 0.138 56.426 56.287 0.002 0.000 1.094 19 K CB 0.050 32.554 32.500 0.007 0.000 0.841 19 K HN 0.682 nan 8.250 nan 0.000 0.523 20 R N 0.156 120.655 120.500 -0.001 0.000 3.251 20 R HA -0.184 4.156 4.340 -0.000 0.000 0.249 20 R C -0.697 175.599 176.300 -0.006 0.000 0.949 20 R CA 0.360 56.458 56.100 -0.004 0.000 0.645 20 R CB -2.777 27.519 30.300 -0.007 0.000 1.065 20 R HN 0.173 nan 8.270 nan 0.000 0.452 21 L N -0.367 120.854 121.223 -0.004 0.000 2.468 21 L HA 0.709 5.049 4.340 -0.000 0.000 0.254 21 L C 1.434 178.294 176.870 -0.018 0.000 1.171 21 L CA 0.499 55.334 54.840 -0.008 0.000 0.809 21 L CB 0.973 43.032 42.059 -0.000 0.000 1.155 21 L HN 0.621 nan 8.230 nan 0.000 0.473 22 G N -0.265 108.512 108.800 -0.039 0.000 2.353 22 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.615 22 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.615 22 G C -1.265 173.582 174.900 -0.088 0.000 1.280 22 G CA -0.950 44.115 45.100 -0.058 0.000 1.000 22 G HN 0.398 nan 8.290 nan 0.000 0.516 23 V N 1.518 121.386 119.914 -0.077 0.000 2.479 23 V HA 0.273 4.393 4.120 -0.000 0.000 0.281 23 V C 1.161 177.135 176.094 -0.200 0.000 1.031 23 V CA 0.244 62.496 62.300 -0.080 0.000 1.038 23 V CB 1.286 33.195 31.823 0.144 0.000 0.981 23 V HN 0.690 nan 8.190 nan 0.000 0.478 24 K N 3.308 123.591 120.400 -0.195 0.000 2.356 24 K HA 0.247 4.567 4.320 -0.000 0.000 0.195 24 K C 0.590 176.982 176.600 -0.347 0.000 1.037 24 K CA 0.297 56.443 56.287 -0.235 0.000 1.014 24 K CB 0.279 32.711 32.500 -0.114 0.000 0.815 24 K HN 0.416 nan 8.250 nan 0.000 0.507 25 R N -0.287 120.020 120.500 -0.321 0.000 2.744 25 R HA 0.404 4.744 4.340 -0.000 0.000 0.279 25 R C -0.802 175.403 176.300 -0.157 0.000 0.977 25 R CA -0.691 55.258 56.100 -0.251 0.000 0.906 25 R CB 1.002 31.283 30.300 -0.032 0.000 1.197 25 R HN -0.036 nan 8.270 nan 0.000 0.463 26 Y N -0.131 120.247 120.300 0.131 0.000 2.549 26 Y HA 0.276 4.826 4.550 -0.000 0.000 0.339 26 Y C 0.853 176.850 175.900 0.162 0.000 1.053 26 Y CA -1.078 57.067 58.100 0.075 0.000 1.105 26 Y CB 1.630 40.056 38.460 -0.056 0.000 1.258 26 Y HN 0.492 nan 8.280 nan 0.000 0.478 27 E N 0.889 121.257 120.200 0.281 0.000 2.558 27 E HA 0.157 4.507 4.350 -0.000 0.000 0.255 27 E C 0.539 177.254 176.600 0.191 0.000 0.968 27 E CA 1.211 57.796 56.400 0.308 0.000 0.939 27 E CB -0.018 29.791 29.700 0.182 0.000 0.921 27 E HN 0.883 nan 8.360 nan 0.000 0.477 28 G N 3.828 112.736 108.800 0.181 0.000 2.203 28 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.231 28 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.231 28 G C -0.338 174.629 174.900 0.112 0.000 1.058 28 G CA 0.018 45.191 45.100 0.122 0.000 0.781 28 G HN 0.527 nan 8.290 nan 0.000 0.496 29 Q N -0.228 119.647 119.800 0.125 0.000 2.310 29 Q HA 0.515 4.855 4.340 -0.000 0.000 0.270 29 Q C 0.524 176.570 176.000 0.077 0.000 1.025 29 Q CA -0.807 55.053 55.803 0.096 0.000 0.772 29 Q CB 2.950 31.747 28.738 0.099 0.000 1.253 29 Q HN 0.811 nan 8.270 nan 0.000 0.450 30 V N 0.675 120.624 119.914 0.058 0.000 2.673 30 V HA 0.422 4.542 4.120 -0.000 0.000 0.303 30 V C 0.269 176.390 176.094 0.043 0.000 1.046 30 V CA -0.305 62.024 62.300 0.048 0.000 1.126 30 V CB 0.206 32.052 31.823 0.038 0.000 0.934 30 V HN 0.511 nan 8.190 nan 0.000 0.487 31 V N 1.920 121.859 119.914 0.043 0.000 3.130 31 V HA 0.782 4.902 4.120 -0.000 0.000 0.310 31 V C -0.350 175.767 176.094 0.038 0.000 1.158 31 V CA -1.312 61.012 62.300 0.040 0.000 1.029 31 V CB 2.040 33.890 31.823 0.045 0.000 1.057 31 V HN 1.000 nan 8.190 nan 0.000 0.436 32 R N 0.932 121.455 120.500 0.039 0.000 2.828 32 R HA 0.827 5.167 4.340 -0.000 0.000 0.264 32 R C -0.090 176.242 176.300 0.052 0.000 1.022 32 R CA -0.374 55.750 56.100 0.038 0.000 1.021 32 R CB 1.934 32.253 30.300 0.031 0.000 1.163 32 R HN 1.156 nan 8.270 nan 0.000 0.494 33 A N 0.966 123.818 122.820 0.054 0.000 2.537 33 A HA 0.371 4.691 4.320 -0.000 0.000 0.260 33 A C 1.132 178.774 177.584 0.097 0.000 1.082 33 A CA 1.246 53.329 52.037 0.077 0.000 0.765 33 A CB -0.855 18.183 19.000 0.064 0.000 1.019 33 A HN 0.931 nan 8.150 nan 0.000 0.507 34 G N 2.690 111.587 108.800 0.162 0.000 2.659 34 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.202 34 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.202 34 G C 0.270 175.250 174.900 0.135 0.000 1.186 34 G CA -0.073 45.118 45.100 0.153 0.000 0.783 34 G HN 0.891 nan 8.290 nan 0.000 0.521 35 N N 2.094 120.847 118.700 0.089 0.000 2.068 35 N HA 0.193 4.933 4.740 -0.000 0.000 0.290 35 N C 0.558 176.129 175.510 0.101 0.000 1.372 35 N CA 1.015 54.103 53.050 0.064 0.000 0.863 35 N CB 0.058 38.574 38.487 0.048 0.000 1.174 35 N HN 1.086 nan 8.380 nan 0.000 0.494 36 I N 1.327 121.944 120.570 0.077 0.000 2.752 36 I HA -0.036 4.134 4.170 -0.000 0.000 0.287 36 I C 0.590 176.751 176.117 0.073 0.000 1.188 36 I CA 0.347 61.716 61.300 0.115 0.000 1.427 36 I CB 0.495 38.522 38.000 0.045 0.000 1.365 36 I HN 0.497 nan 8.210 nan 0.000 0.585 37 L N 5.431 126.707 121.223 0.089 0.000 2.286 37 L HA 0.347 4.687 4.340 -0.000 0.000 0.203 37 L C 0.225 177.092 176.870 -0.004 0.000 1.068 37 L CA 0.288 55.146 54.840 0.030 0.000 0.811 37 L CB -0.113 41.954 42.059 0.014 0.000 0.989 37 L HN 0.517 nan 8.230 nan 0.000 0.467 38 V N 0.213 120.129 119.914 0.003 0.000 2.932 38 V HA 0.433 4.553 4.120 -0.000 0.000 0.307 38 V C -0.904 175.184 176.094 -0.011 0.000 1.147 38 V CA -0.808 61.463 62.300 -0.049 0.000 0.951 38 V CB 2.727 34.468 31.823 -0.136 0.000 1.031 38 V HN 0.103 nan 8.190 nan 0.000 0.426 39 R N 4.272 124.752 120.500 -0.032 0.000 2.387 39 R HA 0.651 4.991 4.340 -0.000 0.000 0.314 39 R C -0.666 175.634 176.300 0.000 0.000 0.958 39 R CA -0.418 55.685 56.100 0.005 0.000 0.846 39 R CB 2.004 32.302 30.300 -0.004 0.000 1.147 39 R HN 0.949 nan 8.270 nan 0.000 0.447 40 Q N 1.557 121.392 119.800 0.059 0.000 2.590 40 Q HA 0.492 4.832 4.340 -0.000 0.000 0.295 40 Q C -0.848 175.228 176.000 0.128 0.000 0.973 40 Q CA -1.136 54.697 55.803 0.050 0.000 0.768 40 Q CB 1.865 30.604 28.738 0.001 0.000 1.479 40 Q HN 0.158 nan 8.270 nan 0.000 0.419 41 R N 0.527 121.070 120.500 0.072 0.000 2.423 41 R HA 0.612 4.952 4.340 -0.000 0.000 0.293 41 R C -0.047 176.242 176.300 -0.018 0.000 1.196 41 R CA 0.657 56.821 56.100 0.108 0.000 1.262 41 R CB 0.428 30.769 30.300 0.069 0.000 1.116 41 R HN 0.970 nan 8.270 nan 0.000 0.566 42 G N 0.221 108.894 108.800 -0.212 0.000 2.409 42 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.421 42 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.421 42 G C -0.451 173.777 174.900 -1.121 0.000 1.259 42 G CA -0.452 44.193 45.100 -0.759 0.000 1.011 42 G HN 0.237 nan 8.290 nan 0.000 0.497 43 T N 0.510 114.590 114.554 -0.791 0.000 3.218 43 T HA 0.337 4.687 4.350 -0.000 0.000 0.236 43 T C 1.923 176.500 174.700 -0.205 0.000 1.005 43 T CA 0.367 62.164 62.100 -0.504 0.000 1.055 43 T CB -0.515 68.122 68.868 -0.385 0.000 1.136 43 T HN 0.520 nan 8.240 nan 0.000 0.577 44 R N 0.389 120.831 120.500 -0.098 0.000 2.211 44 R HA 0.015 4.355 4.340 -0.000 0.000 0.240 44 R C -0.268 176.212 176.300 0.301 0.000 1.144 44 R CA 1.011 57.168 56.100 0.094 0.000 0.992 44 R CB 0.063 30.455 30.300 0.153 0.000 0.869 44 R HN 0.345 nan 8.270 nan 0.000 0.462 45 F N -0.483 119.374 119.950 -0.154 0.000 2.599 45 F HA 0.409 4.936 4.527 -0.000 0.000 0.311 45 F C -0.314 175.330 175.800 -0.260 0.000 1.076 45 F CA -1.169 56.730 58.000 -0.168 0.000 0.937 45 F CB 1.780 40.719 39.000 -0.102 0.000 1.282 45 F HN -0.397 nan 8.300 nan 0.000 0.460 46 K N 3.338 123.550 120.400 -0.312 0.000 2.259 46 K HA 0.465 4.785 4.320 -0.000 0.000 0.252 46 K C -2.764 173.614 176.600 -0.369 0.000 0.936 46 K CA -1.922 54.073 56.287 -0.486 0.000 0.810 46 K CB 1.949 33.789 32.500 -1.100 0.000 1.143 46 K HN 0.202 nan 8.250 nan 0.000 0.427 47 P HA 0.033 nan 4.420 nan 0.000 0.276 47 P C -0.423 176.896 177.300 0.032 0.000 1.235 47 P CA 0.006 63.046 63.100 -0.099 0.000 0.772 47 P CB 1.272 32.927 31.700 -0.074 0.000 0.871 48 G N 3.628 112.475 108.800 0.078 0.000 2.849 48 G HA2 0.277 4.237 3.960 -0.000 0.000 0.174 48 G HA3 0.277 4.237 3.960 -0.000 0.000 0.174 48 G C -0.554 174.539 174.900 0.321 0.000 1.370 48 G CA -0.758 44.617 45.100 0.457 0.000 1.040 48 G HN 0.359 nan 8.290 nan 0.000 0.582 49 K N 1.429 122.043 120.400 0.357 0.000 2.416 49 K HA 0.099 4.419 4.320 -0.000 0.000 0.283 49 K C -0.243 176.390 176.600 0.056 0.000 1.037 49 K CA 0.134 56.468 56.287 0.077 0.000 0.995 49 K CB 0.296 32.763 32.500 -0.056 0.000 0.938 49 K HN 0.490 nan 8.250 nan 0.000 0.475 50 N N -0.044 118.658 118.700 0.003 0.000 2.776 50 N HA -0.159 4.581 4.740 -0.000 0.000 0.250 50 N C -1.240 174.218 175.510 -0.087 0.000 1.112 50 N CA 0.696 53.728 53.050 -0.030 0.000 0.733 50 N CB -1.143 37.340 38.487 -0.008 0.000 1.097 50 N HN 0.202 nan 8.380 nan 0.000 0.558 51 V N 0.017 119.859 119.914 -0.120 0.000 2.419 51 V HA 0.645 4.765 4.120 -0.000 0.000 0.287 51 V C 1.078 176.956 176.094 -0.359 0.000 1.017 51 V CA -0.388 61.766 62.300 -0.245 0.000 0.844 51 V CB 1.667 33.401 31.823 -0.150 0.000 1.011 51 V HN 0.289 nan 8.190 nan 0.000 0.429 52 G N 3.307 111.646 108.800 -0.768 0.000 2.525 52 G HA2 0.671 4.631 3.960 -0.000 0.000 0.287 52 G HA3 0.671 4.631 3.960 -0.000 0.000 0.287 52 G C -0.564 174.026 174.900 -0.517 0.000 1.350 52 G CA -0.577 44.087 45.100 -0.728 0.000 1.039 52 G HN 0.603 nan 8.290 nan 0.000 0.513 53 M N 0.635 120.244 119.600 0.015 0.000 2.213 53 M HA 0.376 4.856 4.480 -0.000 0.000 0.243 53 M C 0.353 176.855 176.300 0.336 0.000 0.979 53 M CA -0.450 55.007 55.300 0.261 0.000 1.037 53 M CB 0.925 33.611 32.600 0.144 0.000 2.200 53 M HN 0.806 nan 8.290 nan 0.000 0.465 54 G N 2.739 111.773 108.800 0.389 0.000 2.744 54 G HA2 0.062 4.022 3.960 -0.000 0.000 0.257 54 G HA3 0.062 4.022 3.960 -0.000 0.000 0.257 54 G C 0.454 175.336 174.900 -0.031 0.000 1.244 54 G CA -0.481 44.675 45.100 0.093 0.000 0.916 54 G HN 0.940 nan 8.290 nan 0.000 0.564 55 R N -1.302 119.138 120.500 -0.100 0.000 2.369 55 R HA 0.079 4.419 4.340 -0.000 0.000 0.200 55 R C 0.619 176.721 176.300 -0.330 0.000 1.046 55 R CA 1.474 57.461 56.100 -0.188 0.000 1.057 55 R CB -0.096 30.125 30.300 -0.132 0.000 0.888 55 R HN 0.600 nan 8.270 nan 0.000 0.474 56 D N -2.461 117.754 120.400 -0.308 0.000 2.520 56 D HA 0.054 4.694 4.640 -0.000 0.000 0.223 56 D C -0.190 175.947 176.300 -0.272 0.000 1.186 56 D CA -0.592 53.206 54.000 -0.337 0.000 0.821 56 D CB 0.196 40.926 40.800 -0.115 0.000 1.072 56 D HN 0.110 nan 8.370 nan 0.000 0.518 57 F N -0.803 119.169 119.950 0.036 0.000 2.271 57 F HA -0.173 4.354 4.527 -0.000 0.000 0.353 57 F C 0.076 175.911 175.800 0.059 0.000 0.587 57 F CA 0.287 58.312 58.000 0.042 0.000 1.803 57 F CB -2.512 36.503 39.000 0.024 0.000 2.380 57 F HN -0.084 nan 8.300 nan 0.000 0.271 58 T N 4.270 118.936 114.554 0.187 0.000 2.754 58 T HA 0.394 4.744 4.350 -0.000 0.000 0.282 58 T C 0.730 175.613 174.700 0.306 0.000 0.923 58 T CA -0.001 62.203 62.100 0.173 0.000 1.164 58 T CB 0.058 68.974 68.868 0.080 0.000 0.873 58 T HN 0.122 nan 8.240 nan 0.000 0.537 59 L N 5.197 126.551 121.223 0.218 0.000 2.417 59 L HA 0.640 4.980 4.340 -0.000 0.000 0.268 59 L C -0.012 177.012 176.870 0.256 0.000 1.158 59 L CA -0.604 54.332 54.840 0.160 0.000 0.819 59 L CB 0.216 42.292 42.059 0.029 0.000 1.112 59 L HN 0.658 nan 8.230 nan 0.000 0.458 60 F N -0.095 119.853 119.950 -0.002 0.000 2.665 60 F HA 0.755 5.282 4.527 0.000 0.000 0.308 60 F C -0.261 175.541 175.800 0.002 0.000 1.112 60 F CA -1.338 56.659 58.000 -0.005 0.000 0.972 60 F CB 0.797 39.794 39.000 -0.005 0.000 1.295 60 F HN 0.501 nan 8.300 nan 0.000 0.440 61 A N 2.160 125.035 122.820 0.091 0.000 2.520 61 A HA 0.471 4.791 4.320 -0.000 0.000 0.235 61 A C 0.135 177.746 177.584 0.045 0.000 1.065 61 A CA -0.083 51.968 52.037 0.024 0.000 0.764 61 A CB 0.234 19.272 19.000 0.064 0.000 1.002 61 A HN 0.989 nan 8.150 nan 0.000 0.502 62 L N 1.420 122.632 121.223 -0.017 0.000 2.749 62 L HA 0.233 4.573 4.340 -0.000 0.000 0.242 62 L C 0.034 176.923 176.870 0.032 0.000 1.103 62 L CA 0.279 55.126 54.840 0.010 0.000 0.906 62 L CB 0.545 42.570 42.059 -0.058 0.000 1.228 62 L HN 0.723 nan 8.230 nan 0.000 0.517 63 V N -5.775 114.154 119.914 0.024 0.000 3.206 63 V HA 0.541 4.661 4.120 -0.000 0.000 0.305 63 V C -1.017 175.095 176.094 0.030 0.000 1.257 63 V CA -1.133 61.183 62.300 0.026 0.000 1.057 63 V CB 1.743 33.576 31.823 0.016 0.000 1.075 63 V HN -0.138 nan 8.190 nan 0.000 0.443 64 D N 0.471 120.889 120.400 0.028 0.000 2.274 64 D HA 0.591 5.231 4.640 -0.000 0.000 0.256 64 D C 0.645 176.964 176.300 0.030 0.000 1.274 64 D CA 1.622 55.640 54.000 0.030 0.000 0.998 64 D CB -0.096 40.720 40.800 0.026 0.000 1.139 64 D HN 1.761 nan 8.370 nan 0.000 0.540 65 G N -2.123 106.696 108.800 0.032 0.000 2.690 65 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.686 65 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.686 65 G C -0.209 174.718 174.900 0.046 0.000 1.277 65 G CA -0.585 44.536 45.100 0.036 0.000 0.799 65 G HN 0.430 nan 8.290 nan 0.000 0.613 66 V N -0.050 119.896 119.914 0.052 0.000 3.524 66 V HA 0.328 4.448 4.120 -0.000 0.000 0.303 66 V C 1.427 177.572 176.094 0.085 0.000 1.130 66 V CA 0.304 62.646 62.300 0.070 0.000 1.225 66 V CB 1.013 32.879 31.823 0.071 0.000 1.056 66 V HN 1.051 nan 8.190 nan 0.000 0.495 67 V N 1.564 121.549 119.914 0.118 0.000 2.960 67 V HA 0.690 4.809 4.120 -0.000 0.000 0.315 67 V C -0.340 175.881 176.094 0.212 0.000 1.087 67 V CA -0.534 61.852 62.300 0.144 0.000 0.982 67 V CB 1.885 33.812 31.823 0.173 0.000 1.039 67 V HN 1.131 nan 8.190 nan 0.000 0.437 68 E N 1.605 121.935 120.200 0.217 0.000 2.392 68 E HA 0.587 4.937 4.350 -0.000 0.000 0.279 68 E C -2.147 174.623 176.600 0.283 0.000 0.964 68 E CA -0.767 55.822 56.400 0.315 0.000 0.777 68 E CB 1.892 31.721 29.700 0.215 0.000 1.249 68 E HN 0.272 nan 8.360 nan 0.000 0.449 69 F N 1.244 121.252 119.950 0.098 0.000 2.436 69 F HA 0.397 4.924 4.527 -0.000 0.000 0.340 69 F C 0.293 176.127 175.800 0.057 0.000 1.113 69 F CA -0.540 57.502 58.000 0.070 0.000 1.022 69 F CB 2.008 41.072 39.000 0.106 0.000 1.128 69 F HN 0.404 nan 8.300 nan 0.000 0.466 70 Q N 2.579 122.451 119.800 0.120 0.000 2.337 70 Q HA 0.314 4.654 4.340 -0.000 0.000 0.266 70 Q C -1.615 174.430 176.000 0.074 0.000 1.023 70 Q CA -0.707 55.170 55.803 0.123 0.000 0.829 70 Q CB 2.644 31.510 28.738 0.213 0.000 1.306 70 Q HN 0.781 nan 8.270 nan 0.000 0.449 71 D N 1.133 121.567 120.400 0.056 0.000 2.392 71 D HA 0.399 5.039 4.640 -0.000 0.000 0.246 71 D C -0.814 175.498 176.300 0.020 0.000 1.013 71 D CA -0.333 53.684 54.000 0.027 0.000 0.993 71 D CB 1.060 41.869 40.800 0.015 0.000 1.219 71 D HN 0.433 nan 8.370 nan 0.000 0.538 72 R N 1.700 122.214 120.500 0.023 0.000 2.570 72 R HA 0.287 4.627 4.340 -0.000 0.000 0.246 72 R C 0.944 177.252 176.300 0.013 0.000 1.417 72 R CA -0.028 56.078 56.100 0.009 0.000 1.525 72 R CB 0.860 31.163 30.300 0.004 0.000 1.403 72 R HN 0.716 nan 8.270 nan 0.000 0.754 73 G N 2.095 110.897 108.800 0.004 0.000 3.310 73 G HA2 -0.410 3.550 3.960 -0.000 0.000 0.355 73 G HA3 -0.410 3.550 3.960 -0.000 0.000 0.355 73 G C 1.055 175.957 174.900 0.004 0.000 1.811 73 G CA 1.011 46.112 45.100 0.001 0.000 2.003 73 G HN 0.342 nan 8.290 nan 0.000 1.001 74 R N 0.115 120.619 120.500 0.007 0.000 2.552 74 R HA 0.483 4.823 4.340 -0.000 0.000 0.314 74 R C 1.432 177.745 176.300 0.023 0.000 1.041 74 R CA -0.052 56.054 56.100 0.010 0.000 1.076 74 R CB 0.128 30.432 30.300 0.005 0.000 1.290 74 R HN 0.521 nan 8.270 nan 0.000 0.563 75 L N -0.891 120.358 121.223 0.043 0.000 2.966 75 L HA 0.279 4.619 4.340 -0.000 0.000 0.262 75 L C 0.213 177.185 176.870 0.170 0.000 1.165 75 L CA 0.215 55.108 54.840 0.089 0.000 0.978 75 L CB 0.638 42.739 42.059 0.071 0.000 1.337 75 L HN 0.397 nan 8.230 nan 0.000 0.563 76 G N 1.153 110.012 108.800 0.098 0.000 2.592 76 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.684 76 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.684 76 G C -0.938 174.002 174.900 0.067 0.000 1.291 76 G CA -0.909 44.212 45.100 0.035 0.000 0.891 76 G HN 0.186 nan 8.290 nan 0.000 0.544 77 R N -0.221 120.179 120.500 -0.167 0.000 2.387 77 R HA 0.611 4.951 4.340 -0.000 0.000 0.314 77 R C -1.195 174.901 176.300 -0.341 0.000 0.958 77 R CA -0.619 55.323 56.100 -0.263 0.000 0.846 77 R CB 1.367 31.263 30.300 -0.674 0.000 1.147 77 R HN 0.445 nan 8.270 nan 0.000 0.447 78 Y N 0.679 120.760 120.300 -0.364 0.000 2.487 78 Y HA 0.464 5.014 4.550 0.000 0.000 0.337 78 Y C 0.069 175.568 175.900 -0.668 0.000 1.076 78 Y CA -1.167 56.671 58.100 -0.436 0.000 1.115 78 Y CB 1.933 40.180 38.460 -0.355 0.000 1.235 78 Y HN 0.175 nan 8.280 nan 0.000 0.468 79 V N 3.652 123.229 119.914 -0.562 0.000 2.407 79 V HA 0.389 4.509 4.120 -0.000 0.000 0.291 79 V C -0.516 175.242 176.094 -0.560 0.000 1.018 79 V CA -0.859 61.016 62.300 -0.707 0.000 0.842 79 V CB 0.773 32.222 31.823 -0.623 0.000 0.996 79 V HN 0.748 nan 8.190 nan 0.000 0.426 80 H N 2.801 121.796 119.070 -0.126 0.000 2.651 80 H HA 0.674 5.230 4.556 -0.000 0.000 0.353 80 H C -0.890 174.412 175.328 -0.043 0.000 1.178 80 H CA -0.842 55.172 56.048 -0.058 0.000 1.224 80 H CB 2.590 32.338 29.762 -0.024 0.000 1.702 80 H HN 0.381 nan 8.280 nan 0.000 0.550 81 V N 2.278 122.255 119.914 0.105 0.000 2.284 81 V HA 0.174 4.294 4.120 -0.000 0.000 0.274 81 V C 0.608 176.736 176.094 0.057 0.000 1.023 81 V CA -0.722 61.614 62.300 0.060 0.000 0.808 81 V CB 0.804 32.642 31.823 0.025 0.000 1.035 81 V HN 0.574 nan 8.190 nan 0.000 0.445 82 R N 6.379 126.918 120.500 0.064 0.000 2.272 82 R HA 0.283 4.623 4.340 -0.000 0.000 0.334 82 R C -2.372 173.949 176.300 0.034 0.000 1.117 82 R CA -1.295 54.831 56.100 0.043 0.000 0.966 82 R CB 0.591 30.921 30.300 0.051 0.000 1.049 82 R HN 0.373 nan 8.270 nan 0.000 0.477 83 P HA -0.127 nan 4.420 nan 0.000 0.273 83 P C -1.134 176.178 177.300 0.020 0.000 1.248 83 P CA 0.044 63.156 63.100 0.020 0.000 0.817 83 P CB 0.391 32.099 31.700 0.012 0.000 0.995 84 L N -2.087 119.147 121.223 0.019 0.000 2.333 84 L HA 0.855 5.195 4.340 -0.000 0.000 0.269 84 L C -0.004 176.874 176.870 0.013 0.000 1.010 84 L CA -1.370 53.481 54.840 0.018 0.000 0.818 84 L CB 0.172 42.243 42.059 0.020 0.000 1.306 84 L HN 0.275 nan 8.230 nan 0.000 0.430 85 A N 0.000 122.827 122.820 0.012 0.000 2.254 85 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 85 A CA 0.000 52.043 52.037 0.009 0.000 0.836 85 A CB 0.000 19.005 19.000 0.008 0.000 0.831 85 A HN 0.000 nan 8.150 nan 0.000 0.486