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 2dg3_1_A DATA FIRST_RESID 1 DATA SEQUENCE GVQVETISPG DGRTFPKRGQ TCVVHYTGML EDGKKFDSSR DRNKPFKFML DATA SEQUENCE GKQEVIRGWE EGVAQMSVGQ RAKLTISPDY AYGATGHPGI IPPHATLVFD DATA SEQUENCE VELLKLE 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.992 3.960 0.053 0.000 0.244 1 G C 0.000 174.486 174.900 -0.690 0.000 0.946 1 G CA 0.000 44.297 45.100 -1.338 0.000 0.502 2 V N 1.155 120.833 119.914 -0.393 0.000 2.577 2 V HA 0.719 4.871 4.120 0.053 0.000 0.303 2 V C -0.758 175.290 176.094 -0.076 0.000 1.042 2 V CA -0.480 61.753 62.300 -0.111 0.000 0.872 2 V CB 1.435 33.278 31.823 0.034 0.000 0.998 2 V HN 0.816 nan 8.190 nan 0.000 0.423 3 Q N 4.395 124.165 119.800 -0.049 0.000 2.257 3 Q HA 0.651 5.022 4.340 0.053 0.000 0.255 3 Q C -1.596 174.395 176.000 -0.016 0.000 0.920 3 Q CA -0.547 55.237 55.803 -0.032 0.000 0.927 3 Q CB 1.988 30.709 28.738 -0.029 0.000 1.229 3 Q HN 0.683 nan 8.270 nan 0.000 0.433 4 V N 4.411 124.317 119.914 -0.012 0.000 2.378 4 V HA 0.337 4.489 4.120 0.053 0.000 0.288 4 V C -0.802 175.291 176.094 -0.003 0.000 1.016 4 V CA -0.566 61.729 62.300 -0.009 0.000 0.840 4 V CB 1.549 33.370 31.823 -0.005 0.000 0.994 4 V HN 0.804 nan 8.190 nan 0.000 0.431 5 E N 2.478 122.676 120.200 -0.003 0.000 2.165 5 E HA 0.382 4.763 4.350 0.053 0.000 0.266 5 E C -0.600 176.000 176.600 0.000 0.000 0.889 5 E CA -0.587 55.813 56.400 0.000 0.000 0.756 5 E CB 1.888 31.588 29.700 -0.000 0.000 1.131 5 E HN 0.592 nan 8.360 nan 0.000 0.411 6 T N 3.503 118.059 114.554 0.004 0.000 2.853 6 T HA 0.111 4.493 4.350 0.053 0.000 0.298 6 T C 1.304 176.005 174.700 0.001 0.000 0.978 6 T CA 0.264 62.366 62.100 0.003 0.000 1.152 6 T CB 0.350 69.223 68.868 0.008 0.000 0.914 6 T HN 0.408 nan 8.240 nan 0.000 0.539 7 I N 1.540 122.110 120.570 0.000 0.000 2.556 7 I HA 0.067 4.268 4.170 0.053 0.000 0.251 7 I C 0.949 177.066 176.117 -0.000 0.000 1.105 7 I CA 0.548 61.848 61.300 0.001 0.000 1.436 7 I CB 0.323 38.325 38.000 0.002 0.000 1.139 7 I HN 0.416 nan 8.210 nan 0.000 0.438 8 S N 1.109 116.808 115.700 -0.001 0.000 2.548 8 S HA 0.408 4.909 4.470 0.053 0.000 0.276 8 S C -2.569 172.027 174.600 -0.008 0.000 1.129 8 S CA -0.963 57.235 58.200 -0.003 0.000 0.931 8 S CB 2.230 65.429 63.200 -0.003 0.000 1.068 8 S HN -0.084 nan 8.310 nan 0.000 0.480 9 P HA 0.285 nan 4.420 nan 0.000 0.275 9 P C 0.269 177.550 177.300 -0.032 0.000 1.228 9 P CA -0.111 62.980 63.100 -0.015 0.000 0.786 9 P CB 0.482 32.177 31.700 -0.009 0.000 0.927 10 G N 1.610 110.377 108.800 -0.056 0.000 2.509 10 G HA2 0.118 4.109 3.960 0.053 0.000 0.269 10 G HA3 0.118 4.109 3.960 0.053 0.000 0.269 10 G C 0.578 175.421 174.900 -0.095 0.000 1.416 10 G CA -0.226 44.819 45.100 -0.092 0.000 1.052 10 G HN 0.522 nan 8.290 nan 0.000 0.542 11 D N -1.957 118.366 120.400 -0.128 0.000 2.347 11 D HA 0.106 4.778 4.640 0.053 0.000 0.215 11 D C 1.710 177.950 176.300 -0.100 0.000 0.976 11 D CA 0.999 54.939 54.000 -0.101 0.000 0.884 11 D CB -0.484 40.259 40.800 -0.094 0.000 0.915 11 D HN 1.137 nan 8.370 nan 0.000 0.526 12 G N 0.537 109.238 108.800 -0.166 0.000 2.168 12 G HA2 -0.331 3.660 3.960 0.053 0.000 0.257 12 G HA3 -0.331 3.660 3.960 0.053 0.000 0.257 12 G C 1.136 176.040 174.900 0.006 0.000 0.997 12 G CA 0.546 45.600 45.100 -0.077 0.000 0.708 12 G HN 0.399 nan 8.290 nan 0.000 0.520 13 R N -1.263 119.152 120.500 -0.141 0.000 2.650 13 R HA 0.115 4.487 4.340 0.053 0.000 0.212 13 R C 0.272 176.569 176.300 -0.005 0.000 0.904 13 R CA 0.982 57.106 56.100 0.040 0.000 1.021 13 R CB -0.088 30.226 30.300 0.024 0.000 1.519 13 R HN 0.315 nan 8.270 nan 0.000 0.639 14 T N 2.804 117.209 114.554 -0.247 0.000 2.910 14 T HA 0.501 4.882 4.350 0.053 0.000 0.323 14 T C -0.528 173.986 174.700 -0.310 0.000 1.091 14 T CA -0.092 61.910 62.100 -0.163 0.000 0.960 14 T CB -0.126 68.670 68.868 -0.121 0.000 1.024 14 T HN -0.173 nan 8.240 nan 0.000 0.509 15 F N 3.813 123.757 119.950 -0.010 0.000 2.458 15 F HA 0.494 5.021 4.527 0.001 0.000 0.330 15 F C -1.739 174.051 175.800 -0.018 0.000 1.082 15 F CA -2.748 55.246 58.000 -0.011 0.000 0.995 15 F CB 0.845 39.842 39.000 -0.006 0.000 1.170 15 F HN 0.271 nan 8.300 nan 0.000 0.478 16 P HA 0.241 nan 4.420 nan 0.000 0.269 16 P C -0.756 176.581 177.300 0.062 0.000 1.209 16 P CA -0.313 62.822 63.100 0.058 0.000 0.776 16 P CB 0.447 32.158 31.700 0.019 0.000 0.876 17 K N 1.042 121.456 120.400 0.022 0.000 2.095 17 K HA 0.670 5.021 4.320 0.053 0.000 0.252 17 K C 0.610 177.210 176.600 -0.001 0.000 0.977 17 K CA -0.402 55.894 56.287 0.015 0.000 0.900 17 K CB -0.000 32.504 32.500 0.008 0.000 1.060 17 K HN 0.747 nan 8.250 nan 0.000 0.449 18 R N -0.170 120.332 120.500 0.004 0.000 2.484 18 R HA 0.476 4.847 4.340 0.053 0.000 0.293 18 R C 1.547 177.842 176.300 -0.009 0.000 1.023 18 R CA 0.771 56.872 56.100 0.003 0.000 1.037 18 R CB -1.099 29.206 30.300 0.008 0.000 0.951 18 R HN 2.483 nan 8.270 nan 0.000 0.418 19 G N 0.152 108.942 108.800 -0.017 0.000 2.176 19 G HA2 -0.255 3.737 3.960 0.053 0.000 0.253 19 G HA3 -0.255 3.737 3.960 0.053 0.000 0.253 19 G C 0.325 175.196 174.900 -0.048 0.000 0.979 19 G CA 0.468 45.553 45.100 -0.026 0.000 0.641 19 G HN 0.999 nan 8.290 nan 0.000 0.530 20 Q N 0.678 120.438 119.800 -0.066 0.000 2.235 20 Q HA 0.575 4.946 4.340 0.053 0.000 0.250 20 Q C -0.147 175.758 176.000 -0.158 0.000 0.909 20 Q CA -0.223 55.527 55.803 -0.089 0.000 0.910 20 Q CB 0.748 29.443 28.738 -0.071 0.000 1.223 20 Q HN 0.181 nan 8.270 nan 0.000 0.432 21 T N 3.000 117.461 114.554 -0.156 0.000 2.761 21 T HA 0.215 4.597 4.350 0.053 0.000 0.296 21 T C -0.594 173.955 174.700 -0.251 0.000 0.934 21 T CA -0.322 61.647 62.100 -0.218 0.000 1.091 21 T CB -0.046 68.731 68.868 -0.151 0.000 0.896 21 T HN 0.550 nan 8.240 nan 0.000 0.515 22 C N 4.267 123.313 119.300 -0.423 0.000 2.330 22 C HA 0.550 5.042 4.460 0.053 0.000 0.344 22 C C 0.487 175.383 174.990 -0.157 0.000 1.273 22 C CA -0.959 57.863 59.018 -0.327 0.000 1.879 22 C CB -0.024 27.407 27.740 -0.514 0.000 2.376 22 C HN 0.640 nan 8.230 nan 0.000 0.534 23 V N 5.156 125.041 119.914 -0.048 0.000 2.347 23 V HA 0.617 4.769 4.120 0.053 0.000 0.280 23 V C 0.071 176.222 176.094 0.095 0.000 1.021 23 V CA -0.168 62.140 62.300 0.013 0.000 0.847 23 V CB 1.071 32.878 31.823 -0.027 0.000 0.990 23 V HN 0.795 nan 8.190 nan 0.000 0.444 24 V N 1.595 121.639 119.914 0.217 0.000 2.962 24 V HA 0.679 4.831 4.120 0.053 0.000 0.313 24 V C -0.891 175.371 176.094 0.280 0.000 1.099 24 V CA -0.721 61.757 62.300 0.296 0.000 0.971 24 V CB 2.344 34.454 31.823 0.478 0.000 1.028 24 V HN 0.758 nan 8.190 nan 0.000 0.430 25 H N 2.660 121.905 119.070 0.292 0.000 2.457 25 H HA 0.724 5.310 4.556 0.051 0.000 0.335 25 H C -1.175 174.348 175.328 0.325 0.000 1.115 25 H CA -0.012 56.189 56.048 0.254 0.000 1.219 25 H CB 1.773 31.609 29.762 0.124 0.000 1.471 25 H HN 0.940 nan 8.280 nan 0.000 0.491 26 Y N -0.713 119.811 120.300 0.372 0.000 2.588 26 Y HA 0.588 5.168 4.550 0.051 0.000 0.343 26 Y C -1.266 174.758 175.900 0.207 0.000 1.065 26 Y CA -0.903 57.378 58.100 0.301 0.000 1.038 26 Y CB 1.258 40.004 38.460 0.478 0.000 1.297 26 Y HN 0.341 nan 8.280 nan 0.000 0.467 27 T N 2.070 116.791 114.554 0.278 0.000 2.879 27 T HA 0.678 5.060 4.350 0.053 0.000 0.290 27 T C -0.373 174.367 174.700 0.067 0.000 0.993 27 T CA -0.497 61.638 62.100 0.058 0.000 0.975 27 T CB 1.352 70.191 68.868 -0.048 0.000 0.981 27 T HN 1.115 nan 8.240 nan 0.000 0.439 28 G N 3.011 111.665 108.800 -0.244 0.000 2.415 28 G HA2 0.748 4.740 3.960 0.053 0.000 0.327 28 G HA3 0.748 4.740 3.960 0.053 0.000 0.327 28 G C -0.626 173.465 174.900 -1.349 0.000 1.182 28 G CA -0.894 43.598 45.100 -1.014 0.000 0.924 28 G HN 0.810 nan 8.290 nan 0.000 0.470 29 M N 1.464 120.484 119.600 -0.967 0.000 2.520 29 M HA 0.603 5.115 4.480 0.053 0.000 0.283 29 M C -1.449 174.858 176.300 0.011 0.000 1.237 29 M CA -0.957 54.068 55.300 -0.458 0.000 0.885 29 M CB 1.817 34.270 32.600 -0.246 0.000 1.727 29 M HN 0.226 nan 8.290 nan 0.000 0.468 30 L N 1.694 123.048 121.223 0.218 0.000 2.426 30 L HA 0.236 4.607 4.340 0.053 0.000 0.271 30 L C 0.645 177.550 176.870 0.058 0.000 1.169 30 L CA -0.006 54.931 54.840 0.162 0.000 0.836 30 L CB 0.431 42.571 42.059 0.135 0.000 1.112 30 L HN 0.785 nan 8.230 nan 0.000 0.465 31 E N 3.002 123.229 120.200 0.044 0.000 2.480 31 E HA -0.121 4.261 4.350 0.053 0.000 0.258 31 E C -0.355 176.256 176.600 0.017 0.000 0.984 31 E CA -0.164 56.248 56.400 0.020 0.000 0.930 31 E CB 0.242 29.953 29.700 0.018 0.000 0.936 31 E HN 0.552 nan 8.360 nan 0.000 0.466 32 D N 2.335 122.739 120.400 0.006 0.000 2.811 32 D HA -0.194 4.478 4.640 0.053 0.000 0.231 32 D C -0.067 176.240 176.300 0.011 0.000 1.157 32 D CA 1.336 55.340 54.000 0.006 0.000 0.716 32 D CB -1.238 39.567 40.800 0.009 0.000 1.077 32 D HN 0.595 nan 8.370 nan 0.000 0.428 33 G N -1.071 107.737 108.800 0.014 0.000 3.183 33 G HA2 0.525 4.517 3.960 0.053 0.000 0.247 33 G HA3 0.525 4.517 3.960 0.053 0.000 0.247 33 G C -0.683 174.230 174.900 0.022 0.000 1.211 33 G CA -0.776 44.339 45.100 0.025 0.000 0.835 33 G HN 0.027 nan 8.290 nan 0.000 0.604 34 K N 0.874 121.303 120.400 0.047 0.000 2.218 34 K HA 0.277 4.629 4.320 0.053 0.000 0.276 34 K C -0.298 176.327 176.600 0.043 0.000 1.022 34 K CA -0.179 56.135 56.287 0.044 0.000 0.946 34 K CB 1.234 33.770 32.500 0.061 0.000 1.000 34 K HN 0.221 nan 8.250 nan 0.000 0.468 35 K N 2.795 123.174 120.400 -0.035 0.000 2.379 35 K HA 0.041 4.392 4.320 0.053 0.000 0.284 35 K C 0.443 177.001 176.600 -0.069 0.000 1.044 35 K CA 0.040 56.236 56.287 -0.153 0.000 0.974 35 K CB 0.245 32.657 32.500 -0.147 0.000 0.962 35 K HN 0.528 nan 8.250 nan 0.000 0.474 36 F N -1.105 118.820 119.950 -0.042 0.000 2.727 36 F HA 0.382 4.940 4.527 0.051 0.000 0.302 36 F C -0.033 175.767 175.800 0.001 0.000 1.107 36 F CA -0.649 57.337 58.000 -0.022 0.000 1.277 36 F CB 0.634 39.616 39.000 -0.029 0.000 1.079 36 F HN 0.279 nan 8.300 nan 0.000 0.594 37 D N -0.120 120.147 120.400 -0.222 0.000 2.717 37 D HA 0.426 5.097 4.640 0.053 0.000 0.223 37 D C -1.598 174.597 176.300 -0.176 0.000 1.240 37 D CA -0.211 53.763 54.000 -0.042 0.000 0.801 37 D CB 2.375 43.327 40.800 0.252 0.000 1.556 37 D HN -0.029 nan 8.370 nan 0.000 0.462 38 S N 0.846 116.421 115.700 -0.208 0.000 2.652 38 S HA 0.317 4.818 4.470 0.053 0.000 0.273 38 S C 0.721 175.127 174.600 -0.323 0.000 1.172 38 S CA 0.090 58.104 58.200 -0.310 0.000 1.009 38 S CB 0.665 63.756 63.200 -0.182 0.000 1.094 38 S HN 0.405 nan 8.310 nan 0.000 0.471 39 S N 4.728 120.111 115.700 -0.529 0.000 2.453 39 S HA -0.005 4.497 4.470 0.053 0.000 0.231 39 S C 1.604 176.250 174.600 0.077 0.000 1.005 39 S CA 0.200 58.296 58.200 -0.174 0.000 0.949 39 S CB -0.276 62.864 63.200 -0.099 0.000 0.774 39 S HN 0.772 nan 8.310 nan 0.000 0.510 40 R N 1.136 121.586 120.500 -0.084 0.000 2.115 40 R HA 0.017 4.388 4.340 0.053 0.000 0.230 40 R C 1.317 177.542 176.300 -0.125 0.000 1.111 40 R CA 1.353 57.290 56.100 -0.271 0.000 0.976 40 R CB -0.351 29.736 30.300 -0.355 0.000 0.870 40 R HN 0.416 nan 8.270 nan 0.000 0.445 41 D N 0.526 120.872 120.400 -0.089 0.000 2.269 41 D HA -0.109 4.562 4.640 0.053 0.000 0.208 41 D C 1.549 177.839 176.300 -0.017 0.000 0.963 41 D CA 1.021 54.989 54.000 -0.054 0.000 0.864 41 D CB 0.055 40.821 40.800 -0.056 0.000 0.936 41 D HN 0.387 nan 8.370 nan 0.000 0.505 42 R N 0.033 120.538 120.500 0.008 0.000 2.359 42 R HA 0.154 4.526 4.340 0.053 0.000 0.231 42 R C 0.017 176.356 176.300 0.066 0.000 0.913 42 R CA -0.193 55.929 56.100 0.037 0.000 1.075 42 R CB -0.207 30.122 30.300 0.047 0.000 1.087 42 R HN -0.205 nan 8.270 nan 0.000 0.515 43 N N 0.412 119.160 118.700 0.081 0.000 2.721 43 N HA -0.188 4.584 4.740 0.053 0.000 0.249 43 N C -1.034 174.570 175.510 0.156 0.000 1.072 43 N CA 1.923 55.039 53.050 0.111 0.000 0.710 43 N CB -1.307 37.214 38.487 0.057 0.000 0.993 43 N HN 0.685 nan 8.380 nan 0.000 0.547 44 K N -0.495 120.027 120.400 0.204 0.000 2.615 44 K HA 0.566 4.918 4.320 0.053 0.000 0.249 44 K C -3.016 173.619 176.600 0.058 0.000 0.977 44 K CA -1.282 55.075 56.287 0.118 0.000 0.833 44 K CB 1.699 34.250 32.500 0.085 0.000 1.208 44 K HN -0.173 nan 8.250 nan 0.000 0.443 45 P HA 0.257 nan 4.420 nan 0.000 0.269 45 P C -0.544 176.782 177.300 0.044 0.000 1.209 45 P CA -0.399 62.503 63.100 -0.330 0.000 0.776 45 P CB 0.216 31.725 31.700 -0.318 0.000 0.876 46 F N 3.177 123.164 119.950 0.062 0.000 2.384 46 F HA 0.353 4.901 4.527 0.035 0.000 0.338 46 F C 0.233 176.158 175.800 0.209 0.000 1.103 46 F CA -0.036 58.094 58.000 0.217 0.000 1.157 46 F CB 0.777 40.060 39.000 0.472 0.000 1.167 46 F HN 0.112 nan 8.300 nan 0.000 0.529 47 K N 6.905 126.943 120.400 -0.604 0.000 2.378 47 K HA 0.527 4.879 4.320 0.053 0.000 0.252 47 K C -1.579 174.696 176.600 -0.541 0.000 0.931 47 K CA -0.712 55.333 56.287 -0.402 0.000 0.794 47 K CB 2.304 34.664 32.500 -0.234 0.000 1.181 47 K HN 0.571 nan 8.250 nan 0.000 0.425 48 F N -0.597 119.138 119.950 -0.358 0.000 2.645 48 F HA 0.539 5.076 4.527 0.018 0.000 0.310 48 F C -1.225 174.536 175.800 -0.066 0.000 1.102 48 F CA -1.369 56.507 58.000 -0.206 0.000 0.952 48 F CB 1.386 40.347 39.000 -0.064 0.000 1.326 48 F HN 0.373 nan 8.300 nan 0.000 0.456 49 M N 4.143 123.706 119.600 -0.062 0.000 2.113 49 M HA 0.466 4.977 4.480 0.053 0.000 0.352 49 M C -1.331 174.956 176.300 -0.022 0.000 1.170 49 M CA -1.109 54.112 55.300 -0.132 0.000 1.053 49 M CB 1.095 33.667 32.600 -0.046 0.000 1.601 49 M HN 0.825 nan 8.290 nan 0.000 0.459 50 L N 5.642 126.779 121.223 -0.143 0.000 2.416 50 L HA 0.398 4.770 4.340 0.053 0.000 0.272 50 L C 0.951 177.861 176.870 0.067 0.000 1.161 50 L CA 1.510 56.373 54.840 0.040 0.000 0.845 50 L CB 0.876 42.921 42.059 -0.023 0.000 1.119 50 L HN 0.961 nan 8.230 nan 0.000 0.464 51 G N 2.953 111.820 108.800 0.111 0.000 2.160 51 G HA2 -0.304 3.688 3.960 0.053 0.000 0.244 51 G HA3 -0.304 3.688 3.960 0.053 0.000 0.244 51 G C 0.647 175.577 174.900 0.051 0.000 1.022 51 G CA 0.516 45.654 45.100 0.065 0.000 0.741 51 G HN 0.616 nan 8.290 nan 0.000 0.508 52 K N -0.618 119.826 120.400 0.073 0.000 2.469 52 K HA 0.421 4.773 4.320 0.053 0.000 0.204 52 K C 1.170 177.799 176.600 0.048 0.000 1.047 52 K CA 0.058 56.377 56.287 0.052 0.000 1.072 52 K CB 0.526 33.057 32.500 0.052 0.000 0.863 52 K HN 0.301 nan 8.250 nan 0.000 0.530 53 Q N -0.206 119.623 119.800 0.048 0.000 2.461 53 Q HA -0.257 4.115 4.340 0.053 0.000 0.273 53 Q C 0.218 176.227 176.000 0.015 0.000 1.163 53 Q CA 1.154 56.967 55.803 0.017 0.000 0.929 53 Q CB -1.924 26.813 28.738 -0.002 0.000 1.334 53 Q HN 0.437 nan 8.270 nan 0.000 0.499 54 E N -0.945 119.287 120.200 0.052 0.000 2.158 54 E HA 0.028 4.410 4.350 0.053 0.000 0.191 54 E C 0.835 177.410 176.600 -0.042 0.000 0.982 54 E CA 1.141 57.567 56.400 0.044 0.000 0.823 54 E CB 0.412 30.188 29.700 0.127 0.000 0.766 54 E HN 0.426 nan 8.360 nan 0.000 0.468 55 V N -1.064 118.780 119.914 -0.117 0.000 3.126 55 V HA 0.397 4.548 4.120 0.053 0.000 0.314 55 V C 0.238 176.177 176.094 -0.258 0.000 1.138 55 V CA -1.509 60.606 62.300 -0.308 0.000 1.034 55 V CB 1.368 32.814 31.823 -0.629 0.000 1.075 55 V HN 0.116 nan 8.190 nan 0.000 0.442 56 I N -1.049 119.304 120.570 -0.361 0.000 2.948 56 I HA 0.265 4.467 4.170 0.053 0.000 0.290 56 I C 1.724 177.742 176.117 -0.165 0.000 1.226 56 I CA -0.053 61.057 61.300 -0.317 0.000 1.413 56 I CB 0.183 37.895 38.000 -0.479 0.000 1.352 56 I HN 0.869 nan 8.210 nan 0.000 0.597 57 R N 3.494 123.890 120.500 -0.173 0.000 2.103 57 R HA -0.143 4.229 4.340 0.053 0.000 0.242 57 R C 2.121 178.424 176.300 0.006 0.000 1.142 57 R CA 2.040 58.036 56.100 -0.173 0.000 0.960 57 R CB -0.800 29.219 30.300 -0.467 0.000 0.858 57 R HN 1.041 nan 8.270 nan 0.000 0.439 58 G N -0.454 108.424 108.800 0.130 0.000 2.442 58 G HA2 -0.270 3.722 3.960 0.053 0.000 0.219 58 G HA3 -0.270 3.722 3.960 0.053 0.000 0.219 58 G C 0.834 175.807 174.900 0.121 0.000 1.141 58 G CA 0.722 45.958 45.100 0.227 0.000 0.763 58 G HN 0.417 nan 8.290 nan 0.000 0.554 59 W N 0.891 122.081 121.300 -0.183 0.000 2.409 59 W HA 0.156 4.876 4.660 0.100 0.000 0.299 59 W C 2.670 179.116 176.519 -0.122 0.000 1.203 59 W CA 0.900 58.086 57.345 -0.265 0.000 1.298 59 W CB 0.057 29.195 29.460 -0.536 0.000 1.127 59 W HN 0.129 nan 8.180 nan 0.000 0.528 60 E N 0.338 120.618 120.200 0.135 0.000 2.058 60 E HA -0.219 4.163 4.350 0.053 0.000 0.194 60 E C 1.737 178.418 176.600 0.135 0.000 0.997 60 E CA 1.772 58.265 56.400 0.154 0.000 0.801 60 E CB -0.439 29.307 29.700 0.077 0.000 0.746 60 E HN 0.516 nan 8.360 nan 0.000 0.450 61 E N -0.365 119.896 120.200 0.102 0.000 2.170 61 E HA -0.016 4.365 4.350 0.053 0.000 0.191 61 E C 2.115 178.761 176.600 0.076 0.000 0.981 61 E CA 0.603 57.062 56.400 0.098 0.000 0.830 61 E CB -0.028 29.757 29.700 0.142 0.000 0.775 61 E HN 0.233 nan 8.360 nan 0.000 0.470 62 G N 1.303 110.129 108.800 0.044 0.000 2.394 62 G HA2 -0.187 3.804 3.960 0.053 0.000 0.214 62 G HA3 -0.187 3.804 3.960 0.053 0.000 0.214 62 G C 1.746 176.634 174.900 -0.019 0.000 1.176 62 G CA 0.452 45.539 45.100 -0.021 0.000 0.786 62 G HN 0.093 nan 8.290 nan 0.000 0.533 63 V N 1.643 121.555 119.914 -0.003 0.000 2.548 63 V HA -0.042 4.109 4.120 0.053 0.000 0.249 63 V C 3.275 179.446 176.094 0.127 0.000 1.055 63 V CA 1.625 63.965 62.300 0.067 0.000 1.065 63 V CB -0.644 31.319 31.823 0.233 0.000 0.681 63 V HN 0.453 nan 8.190 nan 0.000 0.462 64 A N 0.893 123.795 122.820 0.136 0.000 1.978 64 A HA -0.270 4.081 4.320 0.053 0.000 0.220 64 A C 2.139 179.813 177.584 0.150 0.000 1.170 64 A CA 1.921 54.035 52.037 0.129 0.000 0.636 64 A CB -0.408 18.649 19.000 0.095 0.000 0.810 64 A HN 0.781 nan 8.150 nan 0.000 0.448 65 Q N -1.463 118.417 119.800 0.133 0.000 2.280 65 Q HA 0.383 4.754 4.340 0.053 0.000 0.201 65 Q C 0.133 176.326 176.000 0.321 0.000 0.890 65 Q CA -0.190 55.706 55.803 0.156 0.000 0.947 65 Q CB -0.097 28.680 28.738 0.065 0.000 1.081 65 Q HN 0.601 nan 8.270 nan 0.000 0.502 66 M N 1.895 121.657 119.600 0.269 0.000 2.363 66 M HA 0.307 4.818 4.480 0.053 0.000 0.343 66 M C -0.281 176.003 176.300 -0.026 0.000 1.165 66 M CA -0.677 54.708 55.300 0.141 0.000 1.046 66 M CB 2.059 34.680 32.600 0.035 0.000 1.648 66 M HN 0.157 nan 8.290 nan 0.000 0.452 67 S N 1.235 116.719 115.700 -0.361 0.000 2.690 67 S HA 0.604 5.106 4.470 0.053 0.000 0.291 67 S C -0.197 174.211 174.600 -0.320 0.000 1.138 67 S CA -1.081 56.689 58.200 -0.718 0.000 1.013 67 S CB 1.160 63.727 63.200 -1.056 0.000 1.053 67 S HN 0.470 nan 8.310 nan 0.000 0.539 68 V N 2.147 121.896 119.914 -0.274 0.000 2.557 68 V HA 0.421 4.572 4.120 0.053 0.000 0.301 68 V C 1.667 177.693 176.094 -0.113 0.000 1.026 68 V CA 1.524 63.737 62.300 -0.145 0.000 1.137 68 V CB -0.388 31.367 31.823 -0.114 0.000 0.917 68 V HN 1.522 nan 8.190 nan 0.000 0.484 69 G N 3.291 112.051 108.800 -0.067 0.000 2.194 69 G HA2 -0.251 3.741 3.960 0.053 0.000 0.236 69 G HA3 -0.251 3.741 3.960 0.053 0.000 0.236 69 G C 0.291 175.169 174.900 -0.037 0.000 0.987 69 G CA 0.323 45.398 45.100 -0.042 0.000 0.635 69 G HN 0.762 nan 8.290 nan 0.000 0.520 70 Q N 0.440 120.207 119.800 -0.055 0.000 2.314 70 Q HA 0.554 4.926 4.340 0.053 0.000 0.258 70 Q C 0.258 176.248 176.000 -0.016 0.000 0.954 70 Q CA -0.456 55.323 55.803 -0.040 0.000 0.890 70 Q CB 0.444 29.149 28.738 -0.056 0.000 1.210 70 Q HN 0.446 nan 8.270 nan 0.000 0.410 71 R N 1.958 122.454 120.500 -0.007 0.000 2.480 71 R HA 0.729 5.101 4.340 0.053 0.000 0.306 71 R C -1.908 174.389 176.300 -0.003 0.000 0.958 71 R CA -0.261 55.841 56.100 0.003 0.000 0.861 71 R CB 1.577 31.885 30.300 0.013 0.000 1.171 71 R HN 0.663 nan 8.270 nan 0.000 0.445 72 A N 3.740 126.554 122.820 -0.010 0.000 2.539 72 A HA 0.381 4.732 4.320 0.053 0.000 0.296 72 A C -1.505 176.073 177.584 -0.011 0.000 1.073 72 A CA -0.862 51.166 52.037 -0.014 0.000 0.700 72 A CB 1.685 20.670 19.000 -0.025 0.000 1.296 72 A HN 0.694 nan 8.150 nan 0.000 0.405 73 K N 1.746 122.145 120.400 -0.002 0.000 2.262 73 K HA 0.497 4.849 4.320 0.053 0.000 0.282 73 K C -1.520 175.084 176.600 0.008 0.000 1.066 73 K CA -0.419 55.874 56.287 0.011 0.000 0.901 73 K CB 0.193 32.699 32.500 0.010 0.000 1.089 73 K HN 0.470 nan 8.250 nan 0.000 0.476 74 L N 4.122 125.360 121.223 0.026 0.000 2.265 74 L HA 0.259 4.630 4.340 0.053 0.000 0.289 74 L C -0.201 176.724 176.870 0.092 0.000 1.033 74 L CA 0.002 54.859 54.840 0.028 0.000 0.814 74 L CB 1.667 43.703 42.059 -0.039 0.000 1.203 74 L HN 0.565 nan 8.230 nan 0.000 0.423 75 T N 5.221 119.808 114.554 0.055 0.000 2.753 75 T HA 0.581 4.962 4.350 0.053 0.000 0.297 75 T C 0.147 174.882 174.700 0.057 0.000 0.981 75 T CA -0.095 62.039 62.100 0.058 0.000 0.956 75 T CB 0.129 69.008 68.868 0.020 0.000 0.936 75 T HN 0.240 nan 8.240 nan 0.000 0.463 76 I N 3.556 124.195 120.570 0.115 0.000 2.355 76 I HA 0.267 4.468 4.170 0.053 0.000 0.288 76 I C 0.946 177.106 176.117 0.073 0.000 0.999 76 I CA -0.770 60.600 61.300 0.118 0.000 1.163 76 I CB 1.371 39.514 38.000 0.237 0.000 1.316 76 I HN 0.601 nan 8.210 nan 0.000 0.454 77 S N 5.921 121.621 115.700 -0.001 0.000 2.584 77 S HA 0.240 4.741 4.470 0.053 0.000 0.270 77 S C -1.827 172.783 174.600 0.016 0.000 1.346 77 S CA -0.937 57.244 58.200 -0.031 0.000 1.018 77 S CB 0.692 63.842 63.200 -0.083 0.000 0.899 77 S HN 0.379 nan 8.310 nan 0.000 0.542 78 P HA -0.187 nan 4.420 nan 0.000 0.216 78 P C 1.189 178.532 177.300 0.072 0.000 1.153 78 P CA 1.670 64.762 63.100 -0.013 0.000 0.858 78 P CB -0.182 31.433 31.700 -0.143 0.000 0.789 79 D N -1.923 118.545 120.400 0.114 0.000 2.263 79 D HA -0.199 4.472 4.640 0.053 0.000 0.208 79 D C 1.080 177.527 176.300 0.245 0.000 0.971 79 D CA 1.324 55.431 54.000 0.178 0.000 0.867 79 D CB -1.042 39.886 40.800 0.214 0.000 0.929 79 D HN 0.220 nan 8.370 nan 0.000 0.492 80 Y N 0.252 120.535 120.300 -0.029 0.000 2.458 80 Y HA 0.545 5.122 4.550 0.045 0.000 0.256 80 Y C 1.649 177.490 175.900 -0.098 0.000 1.159 80 Y CA -0.407 57.666 58.100 -0.045 0.000 1.261 80 Y CB 0.456 38.906 38.460 -0.016 0.000 1.119 80 Y HN 0.173 nan 8.280 nan 0.000 0.524 81 A N -1.382 121.438 122.820 0.001 0.000 2.939 81 A HA 0.318 4.669 4.320 0.053 0.000 0.207 81 A C 0.101 177.432 177.584 -0.422 0.000 1.881 81 A CA 0.013 51.913 52.037 -0.228 0.000 1.796 81 A CB -0.279 18.718 19.000 -0.005 0.000 1.411 81 A HN 0.122 nan 8.150 nan 0.000 0.422 82 Y N 0.751 121.079 120.300 0.047 0.000 2.507 82 Y HA 0.424 5.007 4.550 0.055 0.000 0.254 82 Y C 1.680 177.605 175.900 0.041 0.000 1.171 82 Y CA 0.029 58.151 58.100 0.036 0.000 1.238 82 Y CB -0.091 38.391 38.460 0.036 0.000 1.148 82 Y HN 0.933 nan 8.280 nan 0.000 0.525 83 G N 1.492 110.373 108.800 0.135 0.000 2.581 83 G HA2 -0.364 3.628 3.960 0.053 0.000 0.291 83 G HA3 -0.364 3.628 3.960 0.053 0.000 0.291 83 G C 1.356 176.339 174.900 0.139 0.000 1.277 83 G CA 0.462 45.634 45.100 0.120 0.000 0.959 83 G HN 0.558 nan 8.290 nan 0.000 0.554 84 A N -1.992 120.900 122.820 0.120 0.000 2.066 84 A HA 0.266 4.617 4.320 0.053 0.000 0.218 84 A C 2.493 180.124 177.584 0.080 0.000 1.157 84 A CA 2.673 54.773 52.037 0.105 0.000 0.670 84 A CB -0.545 18.501 19.000 0.076 0.000 0.804 84 A HN 1.151 nan 8.150 nan 0.000 0.453 85 T N -0.685 113.917 114.554 0.080 0.000 2.937 85 T HA 0.391 4.772 4.350 0.053 0.000 0.260 85 T C 1.312 176.042 174.700 0.051 0.000 1.051 85 T CA 1.078 63.211 62.100 0.056 0.000 1.141 85 T CB -0.487 68.415 68.868 0.056 0.000 0.879 85 T HN 1.487 nan 8.240 nan 0.000 0.459 86 G N 0.961 109.821 108.800 0.099 0.000 2.741 86 G HA2 -0.205 3.787 3.960 0.053 0.000 0.222 86 G HA3 -0.205 3.787 3.960 0.053 0.000 0.222 86 G C -0.613 174.293 174.900 0.010 0.000 1.364 86 G CA -0.285 44.858 45.100 0.072 0.000 0.866 86 G HN 0.770 nan 8.290 nan 0.000 0.555 87 H N 1.125 120.015 119.070 -0.301 0.000 2.595 87 H HA 0.598 5.188 4.556 0.056 0.000 0.313 87 H C -2.224 172.941 175.328 -0.271 0.000 1.023 87 H CA -1.626 54.162 56.048 -0.433 0.000 1.218 87 H CB 1.344 30.522 29.762 -0.974 0.000 1.403 87 H HN 0.393 nan 8.280 nan 0.000 0.477 88 P HA -0.021 nan 4.420 nan 0.000 0.255 88 P C 0.856 177.986 177.300 -0.284 0.000 1.161 88 P CA 2.027 64.912 63.100 -0.358 0.000 0.768 88 P CB 0.349 31.840 31.700 -0.349 0.000 0.746 89 G N 3.020 111.725 108.800 -0.158 0.000 2.205 89 G HA2 -0.282 3.709 3.960 0.053 0.000 0.261 89 G HA3 -0.282 3.709 3.960 0.053 0.000 0.261 89 G C 0.675 175.531 174.900 -0.072 0.000 0.980 89 G CA 0.246 45.288 45.100 -0.096 0.000 0.632 89 G HN 0.472 nan 8.290 nan 0.000 0.533 90 I N -0.671 119.845 120.570 -0.089 0.000 3.739 90 I HA 0.370 4.571 4.170 0.053 0.000 0.272 90 I C 0.594 176.585 176.117 -0.210 0.000 1.167 90 I CA 0.358 61.590 61.300 -0.112 0.000 1.386 90 I CB -0.322 37.627 38.000 -0.085 0.000 1.490 90 I HN -0.013 nan 8.210 nan 0.000 0.452 91 I N 4.674 125.101 120.570 -0.239 0.000 2.362 91 I HA 0.353 4.554 4.170 0.053 0.000 0.289 91 I C -2.364 173.682 176.117 -0.118 0.000 0.994 91 I CA -2.355 58.795 61.300 -0.251 0.000 1.158 91 I CB 0.971 38.748 38.000 -0.372 0.000 1.315 91 I HN -0.090 nan 8.210 nan 0.000 0.451 92 P HA 0.322 nan 4.420 nan 0.000 0.276 92 P C -2.720 174.597 177.300 0.028 0.000 1.252 92 P CA -1.757 61.334 63.100 -0.016 0.000 0.802 92 P CB -0.325 31.375 31.700 0.000 0.000 1.035 93 P HA -0.104 nan 4.420 nan 0.000 0.263 93 P C 0.445 177.843 177.300 0.163 0.000 1.175 93 P CA 1.055 64.212 63.100 0.094 0.000 0.761 93 P CB -0.372 31.372 31.700 0.072 0.000 0.794 94 H N 0.147 119.248 119.070 0.052 0.000 2.826 94 H HA -0.211 4.378 4.556 0.055 0.000 0.306 94 H C -0.764 174.598 175.328 0.057 0.000 1.235 94 H CA 0.312 56.392 56.048 0.053 0.000 1.150 94 H CB -1.007 28.778 29.762 0.038 0.000 1.409 94 H HN 0.525 nan 8.280 nan 0.000 0.420 95 A N 1.723 124.547 122.820 0.008 0.000 2.276 95 A HA 0.471 4.823 4.320 0.053 0.000 0.300 95 A C 0.530 178.105 177.584 -0.013 0.000 1.235 95 A CA -0.005 52.034 52.037 0.002 0.000 0.867 95 A CB 0.541 19.563 19.000 0.036 0.000 1.137 95 A HN 0.354 nan 8.150 nan 0.000 0.527 96 T N 3.911 118.445 114.554 -0.034 0.000 2.794 96 T HA 0.456 4.838 4.350 0.053 0.000 0.296 96 T C 0.024 174.764 174.700 0.067 0.000 0.949 96 T CA 0.244 62.344 62.100 -0.000 0.000 1.101 96 T CB -0.011 68.841 68.868 -0.028 0.000 0.905 96 T HN 0.438 nan 8.240 nan 0.000 0.516 97 L N 3.157 124.455 121.223 0.126 0.000 2.331 97 L HA 0.697 5.068 4.340 0.053 0.000 0.275 97 L C -0.441 176.494 176.870 0.109 0.000 1.022 97 L CA -1.198 53.737 54.840 0.157 0.000 0.812 97 L CB 1.694 43.951 42.059 0.330 0.000 1.257 97 L HN 0.290 nan 8.230 nan 0.000 0.435 98 V N 2.575 122.468 119.914 -0.036 0.000 2.409 98 V HA 0.444 4.595 4.120 0.053 0.000 0.291 98 V C -0.759 175.214 176.094 -0.202 0.000 1.020 98 V CA -0.342 61.937 62.300 -0.035 0.000 0.848 98 V CB 1.553 33.352 31.823 -0.039 0.000 0.990 98 V HN 0.388 nan 8.190 nan 0.000 0.430 99 F N 2.434 122.425 119.950 0.068 0.000 2.482 99 F HA 0.453 5.018 4.527 0.063 0.000 0.331 99 F C 0.210 176.015 175.800 0.008 0.000 1.115 99 F CA -0.640 57.407 58.000 0.077 0.000 0.955 99 F CB 1.768 40.845 39.000 0.129 0.000 1.136 99 F HN 0.399 nan 8.300 nan 0.000 0.452 100 D N 3.678 124.201 120.400 0.206 0.000 2.396 100 D HA 0.358 5.030 4.640 0.053 0.000 0.225 100 D C -1.165 175.235 176.300 0.167 0.000 1.121 100 D CA 0.031 54.105 54.000 0.123 0.000 0.853 100 D CB 1.118 41.961 40.800 0.071 0.000 1.043 100 D HN 0.192 nan 8.370 nan 0.000 0.500 101 V N 4.264 124.213 119.914 0.059 0.000 2.448 101 V HA 0.337 4.489 4.120 0.053 0.000 0.295 101 V C 0.113 176.223 176.094 0.027 0.000 1.025 101 V CA -0.897 61.409 62.300 0.011 0.000 0.859 101 V CB 1.752 33.380 31.823 -0.324 0.000 0.988 101 V HN 0.482 nan 8.190 nan 0.000 0.431 102 E N 3.675 123.937 120.200 0.103 0.000 2.145 102 E HA 0.451 4.833 4.350 0.053 0.000 0.270 102 E C -1.327 175.329 176.600 0.094 0.000 0.906 102 E CA -0.930 55.522 56.400 0.086 0.000 0.761 102 E CB 1.792 31.559 29.700 0.113 0.000 1.116 102 E HN 0.590 nan 8.360 nan 0.000 0.408 103 L N 6.660 127.910 121.223 0.044 0.000 2.312 103 L HA 0.194 4.566 4.340 0.053 0.000 0.287 103 L C 0.090 176.974 176.870 0.024 0.000 1.091 103 L CA 0.363 55.226 54.840 0.038 0.000 0.846 103 L CB 0.317 42.376 42.059 -0.000 0.000 1.219 103 L HN 0.825 nan 8.230 nan 0.000 0.439 104 L N 4.388 125.636 121.223 0.041 0.000 2.102 104 L HA 0.109 4.480 4.340 0.053 0.000 0.202 104 L C 0.751 177.621 176.870 -0.000 0.000 1.076 104 L CA 0.758 55.615 54.840 0.028 0.000 0.761 104 L CB -0.376 41.707 42.059 0.039 0.000 0.921 104 L HN 0.687 nan 8.230 nan 0.000 0.444 105 K N -0.861 119.532 120.400 -0.012 0.000 2.615 105 K HA 0.554 4.906 4.320 0.053 0.000 0.291 105 K C -1.562 175.012 176.600 -0.044 0.000 1.017 105 K CA -0.844 55.426 56.287 -0.029 0.000 0.882 105 K CB 1.489 33.975 32.500 -0.024 0.000 1.522 105 K HN -0.158 nan 8.250 nan 0.000 0.412 106 L N 1.255 122.448 121.223 -0.050 0.000 2.346 106 L HA 0.558 4.929 4.340 0.053 0.000 0.276 106 L C -0.437 176.399 176.870 -0.057 0.000 1.006 106 L CA -0.513 54.289 54.840 -0.063 0.000 0.817 106 L CB 1.846 43.871 42.059 -0.057 0.000 1.272 106 L HN 0.912 nan 8.230 nan 0.000 0.421 107 E N 0.000 120.158 120.200 -0.069 0.000 2.725 107 E HA 0.000 4.382 4.350 0.053 0.000 0.291 107 E CA 0.000 56.365 56.400 -0.058 0.000 0.976 107 E CB 0.000 29.668 29.700 -0.054 0.000 0.812 107 E HN 0.000 nan 8.360 nan 0.000 0.440