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 3mop_1_I DATA FIRST_RESID 2 DATA SEQUENCE MGPITPSTYV RCLNVGLIRK LSDFIDPQEG WKKLAVAIKK PSGDDRYNQF DATA SEQUENCE HIRRFEALLQ TGKSPTSELL FDWGTTNCTV GDLVDLLIQN EFFAPASLLL DATA SEQUENCE PDAVPLE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.310 176.300 0.016 0.000 1.140 2 M CA 0.000 55.313 55.300 0.022 0.000 0.988 2 M CB 0.000 32.613 32.600 0.021 0.000 1.302 3 G N 0.860 109.668 108.800 0.013 0.000 2.524 3 G HA2 0.218 4.178 3.960 -0.000 0.000 0.210 3 G HA3 0.218 4.178 3.960 -0.000 0.000 0.210 3 G C -2.006 172.900 174.900 0.010 0.000 1.187 3 G CA 0.239 45.346 45.100 0.011 0.000 0.825 3 G HN 0.424 nan 8.290 nan 0.000 0.558 4 P HA 0.353 nan 4.420 nan 0.000 0.237 4 P C -0.529 176.771 177.300 0.001 0.000 1.788 4 P CA -0.557 62.545 63.100 0.005 0.000 1.061 4 P CB -0.209 31.493 31.700 0.002 0.000 1.967 5 I N 1.211 121.784 120.570 0.004 0.000 2.741 5 I HA 0.119 4.289 4.170 -0.000 0.000 0.288 5 I C 1.287 177.400 176.117 -0.007 0.000 1.192 5 I CA 1.075 62.375 61.300 -0.000 0.000 1.426 5 I CB -0.011 37.994 38.000 0.009 0.000 1.367 5 I HN 0.210 nan 8.210 nan 0.000 0.563 6 T N 5.243 119.783 114.554 -0.023 0.000 2.864 6 T HA 0.510 4.860 4.350 -0.000 0.000 0.299 6 T C -2.403 172.269 174.700 -0.047 0.000 1.166 6 T CA -1.878 60.205 62.100 -0.029 0.000 1.007 6 T CB 2.286 71.134 68.868 -0.034 0.000 1.219 6 T HN 0.380 nan 8.240 nan 0.000 0.506 7 P HA 0.146 nan 4.420 nan 0.000 0.261 7 P C 0.559 177.811 177.300 -0.081 0.000 1.297 7 P CA 0.264 63.336 63.100 -0.046 0.000 0.757 7 P CB -0.162 31.522 31.700 -0.026 0.000 1.149 8 S N -2.009 113.623 115.700 -0.112 0.000 2.554 8 S HA 0.039 4.509 4.470 -0.000 0.000 0.227 8 S C 1.128 175.544 174.600 -0.306 0.000 1.050 8 S CA -0.013 58.086 58.200 -0.169 0.000 0.927 8 S CB -0.079 63.045 63.200 -0.127 0.000 0.859 8 S HN 0.353 nan 8.310 nan 0.000 0.494 9 T N 0.429 114.830 114.554 -0.255 0.000 2.754 9 T HA 0.416 4.766 4.350 -0.000 0.000 0.286 9 T C -0.447 174.010 174.700 -0.404 0.000 0.997 9 T CA -0.250 61.650 62.100 -0.333 0.000 0.982 9 T CB 0.085 68.877 68.868 -0.126 0.000 1.027 9 T HN 0.126 nan 8.240 nan 0.000 0.529 10 Y N 0.235 120.512 120.300 -0.038 0.000 2.308 10 Y HA 0.425 4.975 4.550 -0.000 0.000 0.329 10 Y C 1.419 177.282 175.900 -0.061 0.000 1.111 10 Y CA -0.727 57.337 58.100 -0.060 0.000 1.179 10 Y CB 1.205 39.636 38.460 -0.049 0.000 1.201 10 Y HN 0.499 nan 8.280 nan 0.000 0.483 11 V N 5.051 124.992 119.914 0.046 0.000 2.237 11 V HA -0.292 3.828 4.120 -0.000 0.000 0.245 11 V C 2.023 178.152 176.094 0.057 0.000 1.046 11 V CA 2.308 64.607 62.300 -0.002 0.000 1.007 11 V CB -0.225 31.523 31.823 -0.124 0.000 0.638 11 V HN 0.968 nan 8.190 nan 0.000 0.445 12 R N -0.371 120.170 120.500 0.069 0.000 2.397 12 R HA -0.089 4.251 4.340 -0.000 0.000 0.213 12 R C 1.723 178.079 176.300 0.093 0.000 1.102 12 R CA 1.615 57.782 56.100 0.111 0.000 1.040 12 R CB -1.767 28.591 30.300 0.096 0.000 0.844 12 R HN 0.534 nan 8.270 nan 0.000 0.478 13 C N 0.606 119.966 119.300 0.099 0.000 2.673 13 C HA 0.332 4.792 4.460 -0.000 0.000 0.274 13 C C 0.420 175.444 174.990 0.057 0.000 1.276 13 C CA -0.626 58.444 59.018 0.086 0.000 1.701 13 C CB -1.152 26.673 27.740 0.141 0.000 1.836 13 C HN 0.423 nan 8.230 nan 0.000 0.596 14 L N 2.163 123.417 121.223 0.051 0.000 2.276 14 L HA 0.252 4.592 4.340 -0.000 0.000 0.286 14 L C 0.175 177.058 176.870 0.021 0.000 1.061 14 L CA -0.163 54.699 54.840 0.037 0.000 0.807 14 L CB 0.273 42.358 42.059 0.043 0.000 1.177 14 L HN 0.205 nan 8.230 nan 0.000 0.429 15 N N 1.542 120.252 118.700 0.016 0.000 2.219 15 N HA -0.081 4.659 4.740 -0.000 0.000 0.263 15 N C 0.963 176.472 175.510 -0.002 0.000 1.269 15 N CA 0.035 53.088 53.050 0.005 0.000 0.831 15 N CB 1.211 39.702 38.487 0.006 0.000 1.059 15 N HN 0.368 nan 8.380 nan 0.000 0.475 16 V N 1.727 121.632 119.914 -0.016 0.000 3.078 16 V HA -0.059 4.061 4.120 -0.000 0.000 0.265 16 V C 2.116 178.199 176.094 -0.019 0.000 1.122 16 V CA 1.676 63.961 62.300 -0.025 0.000 1.141 16 V CB -0.933 30.864 31.823 -0.045 0.000 0.735 16 V HN 0.740 nan 8.190 nan 0.000 0.498 17 G N 0.627 109.419 108.800 -0.013 0.000 2.404 17 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.214 17 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.214 17 G C 1.559 176.454 174.900 -0.008 0.000 1.189 17 G CA 0.899 45.992 45.100 -0.012 0.000 0.789 17 G HN 0.508 nan 8.290 nan 0.000 0.533 18 L N 0.024 121.248 121.223 0.001 0.000 2.131 18 L HA 0.049 4.389 4.340 -0.000 0.000 0.210 18 L C 2.585 179.463 176.870 0.013 0.000 1.092 18 L CA 0.948 55.794 54.840 0.010 0.000 0.759 18 L CB -0.173 41.899 42.059 0.022 0.000 0.903 18 L HN 0.129 nan 8.230 nan 0.000 0.435 19 I N 0.477 121.055 120.570 0.013 0.000 2.142 19 I HA -0.315 3.855 4.170 -0.000 0.000 0.240 19 I C 2.637 178.757 176.117 0.005 0.000 1.078 19 I CA 1.629 62.941 61.300 0.019 0.000 1.343 19 I CB -0.549 37.463 38.000 0.020 0.000 1.046 19 I HN 0.445 nan 8.210 nan 0.000 0.405 20 R N 1.451 121.946 120.500 -0.010 0.000 2.417 20 R HA -0.223 4.117 4.340 -0.000 0.000 0.220 20 R C 1.965 178.242 176.300 -0.039 0.000 1.128 20 R CA 1.374 57.461 56.100 -0.021 0.000 1.048 20 R CB -0.063 30.222 30.300 -0.024 0.000 0.835 20 R HN 0.409 nan 8.270 nan 0.000 0.483 21 K N 0.433 120.809 120.400 -0.040 0.000 2.273 21 K HA -0.032 4.288 4.320 -0.000 0.000 0.206 21 K C 1.701 178.231 176.600 -0.117 0.000 1.072 21 K CA 0.305 56.542 56.287 -0.083 0.000 0.953 21 K CB -0.009 32.459 32.500 -0.053 0.000 1.043 21 K HN 0.209 nan 8.250 nan 0.000 0.477 22 L N 0.751 121.971 121.223 -0.004 0.000 2.610 22 L HA 0.220 4.560 4.340 -0.000 0.000 0.232 22 L C 1.728 178.641 176.870 0.072 0.000 1.149 22 L CA 0.967 55.868 54.840 0.101 0.000 0.872 22 L CB -0.240 41.923 42.059 0.174 0.000 0.992 22 L HN 0.096 nan 8.230 nan 0.000 0.447 23 S N 0.287 115.993 115.700 0.009 0.000 2.355 23 S HA -0.167 4.303 4.470 -0.000 0.000 0.222 23 S C 1.601 176.209 174.600 0.013 0.000 1.031 23 S CA 1.380 59.588 58.200 0.014 0.000 0.993 23 S CB -0.308 62.890 63.200 -0.003 0.000 0.859 23 S HN 0.635 nan 8.310 nan 0.000 0.453 24 D N 0.330 120.687 120.400 -0.072 0.000 2.265 24 D HA -0.053 4.587 4.640 -0.000 0.000 0.208 24 D C 1.396 177.669 176.300 -0.046 0.000 0.977 24 D CA 0.792 54.729 54.000 -0.105 0.000 0.871 24 D CB -0.271 40.386 40.800 -0.238 0.000 0.925 24 D HN 0.399 nan 8.370 nan 0.000 0.485 25 F N 1.129 121.112 119.950 0.054 0.000 2.059 25 F HA -0.001 4.526 4.527 -0.000 0.000 0.289 25 F C 2.436 178.276 175.800 0.067 0.000 1.128 25 F CA 0.372 58.419 58.000 0.079 0.000 1.181 25 F CB -0.798 38.251 39.000 0.081 0.000 1.012 25 F HN -0.105 nan 8.300 nan 0.000 0.473 26 I N -0.693 119.986 120.570 0.181 0.000 2.614 26 I HA -0.201 3.969 4.170 -0.000 0.000 0.258 26 I C 1.661 177.853 176.117 0.125 0.000 1.189 26 I CA 1.229 62.513 61.300 -0.027 0.000 1.462 26 I CB -1.047 36.843 38.000 -0.184 0.000 1.092 26 I HN 0.135 nan 8.210 nan 0.000 0.442 27 D N 1.482 121.988 120.400 0.177 0.000 2.117 27 D HA 0.004 4.644 4.640 -0.000 0.000 0.198 27 D C -1.514 174.932 176.300 0.243 0.000 0.982 27 D CA 0.949 55.107 54.000 0.263 0.000 0.828 27 D CB -0.957 39.935 40.800 0.154 0.000 0.967 27 D HN 0.332 nan 8.370 nan 0.000 0.464 28 P HA 0.221 nan 4.420 nan 0.000 0.282 28 P C -0.653 176.697 177.300 0.084 0.000 1.259 28 P CA -0.080 63.091 63.100 0.118 0.000 0.826 28 P CB 0.826 32.590 31.700 0.106 0.000 1.064 29 Q N 0.175 119.998 119.800 0.038 0.000 2.481 29 Q HA -0.218 4.122 4.340 -0.000 0.000 0.283 29 Q C -0.417 175.535 176.000 -0.080 0.000 1.292 29 Q CA 0.564 56.366 55.803 -0.001 0.000 0.819 29 Q CB -1.749 27.009 28.738 0.033 0.000 1.202 29 Q HN 0.618 nan 8.270 nan 0.000 0.446 30 E N -3.207 116.885 120.200 -0.181 0.000 2.604 30 E HA -0.326 4.024 4.350 -0.000 0.000 0.255 30 E C 1.184 177.487 176.600 -0.495 0.000 1.164 30 E CA 0.437 56.540 56.400 -0.493 0.000 0.737 30 E CB -1.435 28.021 29.700 -0.407 0.000 1.317 30 E HN 0.795 nan 8.360 nan 0.000 0.417 31 G N 1.092 109.771 108.800 -0.203 0.000 2.442 31 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.219 31 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.219 31 G C 1.145 175.966 174.900 -0.131 0.000 1.141 31 G CA 0.920 46.038 45.100 0.031 0.000 0.763 31 G HN 0.639 nan 8.290 nan 0.000 0.554 32 W N 0.658 121.886 121.300 -0.121 0.000 2.467 32 W HA 0.190 4.850 4.660 -0.000 0.000 0.275 32 W C 1.811 178.206 176.519 -0.206 0.000 1.239 32 W CA 0.712 57.929 57.345 -0.213 0.000 1.266 32 W CB -0.482 28.854 29.460 -0.207 0.000 1.112 32 W HN 0.118 nan 8.180 nan 0.000 0.576 33 K N 1.413 121.364 120.400 -0.749 0.000 2.097 33 K HA -0.143 4.177 4.320 -0.000 0.000 0.206 33 K C 2.081 178.542 176.600 -0.230 0.000 1.049 33 K CA 1.592 57.532 56.287 -0.579 0.000 0.933 33 K CB -0.112 31.902 32.500 -0.808 0.000 0.717 33 K HN 0.163 nan 8.250 nan 0.000 0.442 34 K N 0.454 120.752 120.400 -0.170 0.000 2.155 34 K HA -0.123 4.197 4.320 -0.000 0.000 0.203 34 K C 2.129 178.717 176.600 -0.020 0.000 1.052 34 K CA 0.682 56.946 56.287 -0.040 0.000 0.948 34 K CB -0.070 32.476 32.500 0.077 0.000 0.728 34 K HN 0.035 nan 8.250 nan 0.000 0.448 35 L N 1.131 122.318 121.223 -0.060 0.000 2.044 35 L HA -0.083 4.257 4.340 -0.000 0.000 0.205 35 L C 2.313 179.061 176.870 -0.203 0.000 1.075 35 L CA 1.463 56.224 54.840 -0.132 0.000 0.747 35 L CB -0.529 41.404 42.059 -0.210 0.000 0.903 35 L HN 0.121 nan 8.230 nan 0.000 0.435 36 A N -0.554 122.142 122.820 -0.206 0.000 1.894 36 A HA -0.299 4.021 4.320 -0.000 0.000 0.220 36 A C 2.118 179.599 177.584 -0.170 0.000 1.237 36 A CA 3.007 54.865 52.037 -0.299 0.000 0.660 36 A CB -1.484 17.388 19.000 -0.214 0.000 0.835 36 A HN 0.368 nan 8.150 nan 0.000 0.461 37 V N -1.069 118.784 119.914 -0.100 0.000 3.041 37 V HA 0.028 4.148 4.120 -0.000 0.000 0.260 37 V C 2.643 178.696 176.094 -0.068 0.000 1.105 37 V CA 1.378 63.646 62.300 -0.053 0.000 1.125 37 V CB -1.206 30.590 31.823 -0.045 0.000 0.730 37 V HN 0.638 nan 8.190 nan 0.000 0.479 38 A N 0.220 122.979 122.820 -0.102 0.000 2.119 38 A HA 0.212 4.532 4.320 -0.000 0.000 0.216 38 A C 1.145 178.636 177.584 -0.155 0.000 1.152 38 A CA 0.344 52.320 52.037 -0.102 0.000 0.708 38 A CB -0.392 18.556 19.000 -0.086 0.000 0.805 38 A HN 0.541 nan 8.150 nan 0.000 0.460 39 I N 0.995 121.416 120.570 -0.249 0.000 2.379 39 I HA 0.177 4.347 4.170 -0.000 0.000 0.290 39 I C -0.269 175.755 176.117 -0.154 0.000 1.063 39 I CA 0.204 61.282 61.300 -0.371 0.000 1.351 39 I CB 0.636 38.203 38.000 -0.722 0.000 1.410 39 I HN 0.102 nan 8.210 nan 0.000 0.505 40 K N 6.492 126.845 120.400 -0.079 0.000 2.378 40 K HA 0.484 4.804 4.320 -0.000 0.000 0.252 40 K C -0.610 176.014 176.600 0.040 0.000 0.931 40 K CA -1.049 55.229 56.287 -0.015 0.000 0.794 40 K CB 2.651 35.146 32.500 -0.008 0.000 1.181 40 K HN 0.414 nan 8.250 nan 0.000 0.425 41 K N 1.298 121.718 120.400 0.034 0.000 2.159 41 K HA 0.012 4.332 4.320 -0.000 0.000 0.242 41 K C -1.660 174.975 176.600 0.058 0.000 1.043 41 K CA -1.148 55.173 56.287 0.058 0.000 0.856 41 K CB -0.093 32.424 32.500 0.028 0.000 1.072 41 K HN 0.255 nan 8.250 nan 0.000 0.514 42 P HA -0.159 nan 4.420 nan 0.000 0.219 42 P C 1.418 178.738 177.300 0.033 0.000 1.150 42 P CA 1.150 64.279 63.100 0.048 0.000 0.814 42 P CB 0.024 31.750 31.700 0.043 0.000 0.787 43 S N -0.797 114.919 115.700 0.026 0.000 2.392 43 S HA -0.106 4.364 4.470 -0.000 0.000 0.232 43 S C 1.879 176.489 174.600 0.016 0.000 1.041 43 S CA 2.219 60.429 58.200 0.018 0.000 1.026 43 S CB -1.319 61.889 63.200 0.013 0.000 0.845 43 S HN 0.337 nan 8.310 nan 0.000 0.465 44 G N 0.354 109.164 108.800 0.017 0.000 2.391 44 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.204 44 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.204 44 G C -0.235 174.669 174.900 0.006 0.000 1.012 44 G CA 0.075 45.183 45.100 0.013 0.000 0.651 44 G HN 0.555 nan 8.290 nan 0.000 0.494 45 D N 1.946 122.348 120.400 0.004 0.000 2.449 45 D HA 0.312 4.952 4.640 -0.000 0.000 0.236 45 D C 0.306 176.599 176.300 -0.011 0.000 1.149 45 D CA 0.127 54.125 54.000 -0.004 0.000 0.878 45 D CB 0.472 41.270 40.800 -0.004 0.000 1.198 45 D HN 0.183 nan 8.370 nan 0.000 0.446 46 D N 1.076 121.465 120.400 -0.018 0.000 2.648 46 D HA -0.104 4.536 4.640 -0.000 0.000 0.229 46 D C 1.245 177.519 176.300 -0.043 0.000 1.119 46 D CA 0.420 54.405 54.000 -0.025 0.000 0.850 46 D CB 0.653 41.435 40.800 -0.029 0.000 1.169 46 D HN 0.327 nan 8.370 nan 0.000 0.489 47 R N 2.758 123.235 120.500 -0.038 0.000 2.089 47 R HA -0.093 4.247 4.340 -0.000 0.000 0.222 47 R C 0.204 176.383 176.300 -0.202 0.000 1.151 47 R CA 0.955 56.987 56.100 -0.115 0.000 0.908 47 R CB -0.168 30.047 30.300 -0.143 0.000 0.813 47 R HN 0.497 nan 8.270 nan 0.000 0.440 48 Y N 1.715 121.980 120.300 -0.057 0.000 2.319 48 Y HA 0.116 4.666 4.550 -0.000 0.000 0.328 48 Y C 0.231 175.971 175.900 -0.267 0.000 1.133 48 Y CA -0.995 57.035 58.100 -0.117 0.000 1.265 48 Y CB 0.576 39.108 38.460 0.120 0.000 1.218 48 Y HN 0.429 nan 8.280 nan 0.000 0.508 49 N N 0.761 119.181 118.700 -0.466 0.000 2.483 49 N HA 0.155 4.895 4.740 -0.000 0.000 0.285 49 N C 0.587 176.114 175.510 0.027 0.000 1.210 49 N CA -0.888 52.056 53.050 -0.177 0.000 0.931 49 N CB 0.726 39.111 38.487 -0.171 0.000 1.220 49 N HN 0.739 nan 8.380 nan 0.000 0.542 50 Q N -1.011 118.802 119.800 0.022 0.000 2.274 50 Q HA -0.261 4.079 4.340 -0.000 0.000 0.217 50 Q C 0.803 176.798 176.000 -0.007 0.000 1.008 50 Q CA 2.254 58.036 55.803 -0.035 0.000 0.925 50 Q CB -0.263 28.373 28.738 -0.170 0.000 0.957 50 Q HN 0.670 nan 8.270 nan 0.000 0.416 51 F N -1.330 118.719 119.950 0.165 0.000 2.149 51 F HA -0.093 4.434 4.527 -0.000 0.000 0.294 51 F C 2.228 178.221 175.800 0.320 0.000 1.095 51 F CA 1.349 59.484 58.000 0.226 0.000 1.276 51 F CB -0.515 38.628 39.000 0.237 0.000 1.023 51 F HN 0.177 nan 8.300 nan 0.000 0.480 52 H N 0.220 119.518 119.070 0.380 0.000 2.289 52 H HA -0.190 4.366 4.556 -0.000 0.000 0.296 52 H C 2.467 178.066 175.328 0.451 0.000 1.091 52 H CA 1.728 57.999 56.048 0.372 0.000 1.274 52 H CB -0.949 29.131 29.762 0.530 0.000 1.364 52 H HN 0.064 nan 8.280 nan 0.000 0.490 53 I N 0.560 121.480 120.570 0.584 0.000 2.145 53 I HA -0.300 3.870 4.170 -0.000 0.000 0.244 53 I C 2.498 178.889 176.117 0.458 0.000 1.075 53 I CA 1.291 62.904 61.300 0.521 0.000 1.332 53 I CB -0.690 37.491 38.000 0.303 0.000 1.033 53 I HN 0.253 nan 8.210 nan 0.000 0.410 54 R N 0.733 121.416 120.500 0.304 0.000 2.096 54 R HA -0.178 4.162 4.340 -0.000 0.000 0.240 54 R C 2.318 178.729 176.300 0.185 0.000 1.139 54 R CA 1.277 57.505 56.100 0.214 0.000 0.952 54 R CB -0.540 29.853 30.300 0.155 0.000 0.854 54 R HN 0.470 nan 8.270 nan 0.000 0.436 55 R N -0.378 120.206 120.500 0.141 0.000 2.115 55 R HA -0.185 4.155 4.340 -0.000 0.000 0.239 55 R C 2.454 178.692 176.300 -0.103 0.000 1.133 55 R CA 1.945 58.015 56.100 -0.049 0.000 0.935 55 R CB -0.954 29.202 30.300 -0.241 0.000 0.853 55 R HN 0.241 nan 8.270 nan 0.000 0.433 56 F N 1.355 121.297 119.950 -0.013 0.000 2.091 56 F HA -0.204 4.323 4.527 -0.000 0.000 0.299 56 F C 2.614 178.322 175.800 -0.154 0.000 1.103 56 F CA 1.419 59.309 58.000 -0.183 0.000 1.228 56 F CB -0.461 38.308 39.000 -0.386 0.000 0.984 56 F HN 0.153 nan 8.300 nan 0.000 0.477 57 E N -0.017 120.338 120.200 0.258 0.000 2.136 57 E HA -0.306 4.044 4.350 -0.000 0.000 0.202 57 E C 2.200 178.891 176.600 0.152 0.000 1.019 57 E CA 1.199 57.775 56.400 0.293 0.000 0.819 57 E CB -0.328 29.544 29.700 0.288 0.000 0.739 57 E HN 0.419 nan 8.360 nan 0.000 0.458 58 A N 0.368 123.242 122.820 0.091 0.000 2.209 58 A HA -0.029 4.291 4.320 -0.000 0.000 0.212 58 A C 1.714 179.312 177.584 0.023 0.000 1.158 58 A CA 0.405 52.473 52.037 0.050 0.000 0.742 58 A CB -0.235 18.783 19.000 0.030 0.000 0.790 58 A HN 0.153 nan 8.150 nan 0.000 0.472 59 L N -0.407 120.819 121.223 0.006 0.000 2.645 59 L HA 0.101 4.441 4.340 -0.000 0.000 0.234 59 L C 1.290 178.164 176.870 0.006 0.000 1.165 59 L CA -0.321 54.512 54.840 -0.012 0.000 0.944 59 L CB -0.187 41.848 42.059 -0.040 0.000 1.149 59 L HN 0.235 nan 8.230 nan 0.000 0.446 60 L N -0.516 120.731 121.223 0.039 0.000 2.357 60 L HA 0.006 4.346 4.340 -0.000 0.000 0.211 60 L C 2.344 179.239 176.870 0.042 0.000 1.075 60 L CA 1.085 55.958 54.840 0.054 0.000 0.830 60 L CB -0.662 41.457 42.059 0.099 0.000 0.996 60 L HN 0.370 nan 8.230 nan 0.000 0.467 61 Q N 0.106 119.929 119.800 0.038 0.000 2.297 61 Q HA -0.189 4.151 4.340 -0.000 0.000 0.208 61 Q C 1.796 177.806 176.000 0.017 0.000 0.981 61 Q CA 2.130 57.949 55.803 0.028 0.000 0.876 61 Q CB 0.211 28.965 28.738 0.026 0.000 0.921 61 Q HN 0.590 nan 8.270 nan 0.000 0.446 62 T N -5.605 108.956 114.554 0.012 0.000 3.014 62 T HA 0.287 4.637 4.350 -0.000 0.000 0.250 62 T C 1.015 175.718 174.700 0.004 0.000 1.060 62 T CA 0.375 62.478 62.100 0.005 0.000 1.040 62 T CB 0.684 69.551 68.868 -0.003 0.000 0.971 62 T HN 0.354 nan 8.240 nan 0.000 0.497 63 G N 2.166 110.971 108.800 0.009 0.000 2.303 63 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.260 63 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.260 63 G C -0.417 174.483 174.900 0.001 0.000 1.106 63 G CA -0.333 44.773 45.100 0.009 0.000 0.900 63 G HN 0.630 nan 8.290 nan 0.000 0.495 64 K N 0.497 120.893 120.400 -0.005 0.000 2.358 64 K HA 0.478 4.798 4.320 -0.000 0.000 0.260 64 K C 0.491 177.071 176.600 -0.032 0.000 0.956 64 K CA -0.530 55.747 56.287 -0.016 0.000 0.834 64 K CB 1.907 34.397 32.500 -0.016 0.000 1.102 64 K HN 0.386 nan 8.250 nan 0.000 0.431 65 S N 4.209 119.892 115.700 -0.029 0.000 3.159 65 S HA -0.017 4.453 4.470 -0.000 0.000 0.375 65 S C -1.462 173.072 174.600 -0.111 0.000 1.068 65 S CA -0.759 57.413 58.200 -0.047 0.000 1.678 65 S CB -0.079 63.106 63.200 -0.024 0.000 1.160 65 S HN 0.318 nan 8.310 nan 0.000 0.605 66 P HA 0.030 nan 4.420 nan 0.000 0.237 66 P C 1.333 178.338 177.300 -0.491 0.000 1.178 66 P CA 0.519 63.351 63.100 -0.446 0.000 0.766 66 P CB -0.042 31.062 31.700 -0.993 0.000 0.876 67 T N -0.765 113.613 114.554 -0.293 0.000 2.708 67 T HA -0.151 4.199 4.350 -0.000 0.000 0.266 67 T C 1.977 176.638 174.700 -0.064 0.000 1.037 67 T CA 2.005 64.026 62.100 -0.132 0.000 1.146 67 T CB -0.753 68.112 68.868 -0.006 0.000 0.865 67 T HN 0.189 nan 8.240 nan 0.000 0.435 68 S N 0.842 116.528 115.700 -0.024 0.000 2.343 68 S HA -0.158 4.312 4.470 -0.000 0.000 0.219 68 S C 2.032 176.701 174.600 0.116 0.000 1.033 68 S CA 1.276 59.504 58.200 0.046 0.000 1.014 68 S CB -0.439 62.777 63.200 0.027 0.000 0.915 68 S HN 0.268 nan 8.310 nan 0.000 0.435 69 E N 0.919 121.178 120.200 0.098 0.000 2.284 69 E HA -0.138 4.212 4.350 -0.000 0.000 0.200 69 E C 1.863 178.665 176.600 0.336 0.000 1.008 69 E CA 1.070 57.601 56.400 0.218 0.000 0.829 69 E CB -0.480 29.323 29.700 0.171 0.000 0.744 69 E HN 0.707 nan 8.360 nan 0.000 0.491 70 L N -1.216 120.087 121.223 0.133 0.000 2.316 70 L HA 0.085 4.425 4.340 -0.000 0.000 0.207 70 L C 2.152 179.109 176.870 0.145 0.000 1.070 70 L CA 0.330 55.162 54.840 -0.014 0.000 0.820 70 L CB -0.044 41.658 42.059 -0.595 0.000 0.992 70 L HN 0.056 nan 8.230 nan 0.000 0.466 71 L N -0.505 120.808 121.223 0.150 0.000 1.976 71 L HA -0.225 4.115 4.340 -0.000 0.000 0.209 71 L C 2.609 179.654 176.870 0.291 0.000 1.071 71 L CA 1.885 56.869 54.840 0.240 0.000 0.746 71 L CB -0.598 41.562 42.059 0.169 0.000 0.890 71 L HN 0.389 nan 8.230 nan 0.000 0.432 72 F N 1.658 121.675 119.950 0.112 0.000 2.043 72 F HA -0.351 4.176 4.527 -0.000 0.000 0.297 72 F C 2.488 178.371 175.800 0.139 0.000 1.118 72 F CA 2.246 60.302 58.000 0.094 0.000 1.202 72 F CB -0.929 38.115 39.000 0.073 0.000 0.965 72 F HN 0.276 nan 8.300 nan 0.000 0.482 73 D N -1.216 119.142 120.400 -0.070 0.000 2.221 73 D HA -0.287 4.353 4.640 -0.000 0.000 0.204 73 D C 1.775 178.163 176.300 0.146 0.000 0.982 73 D CA 1.385 55.314 54.000 -0.119 0.000 0.857 73 D CB -0.640 40.280 40.800 0.201 0.000 0.934 73 D HN 0.522 nan 8.370 nan 0.000 0.475 74 W N 1.101 122.458 121.300 0.094 0.000 3.290 74 W HA 0.378 5.038 4.660 -0.000 0.000 0.287 74 W C 1.727 178.279 176.519 0.056 0.000 1.288 74 W CA 0.380 57.801 57.345 0.128 0.000 1.725 74 W CB -0.209 29.372 29.460 0.203 0.000 1.103 74 W HN -0.078 nan 8.180 nan 0.000 0.670 75 G N -0.415 108.361 108.800 -0.040 0.000 2.494 75 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.216 75 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.216 75 G C 1.345 176.165 174.900 -0.133 0.000 1.140 75 G CA 1.191 46.213 45.100 -0.130 0.000 0.801 75 G HN 0.272 nan 8.290 nan 0.000 0.536 76 T N 0.089 114.562 114.554 -0.136 0.000 3.650 76 T HA 0.168 4.518 4.350 -0.000 0.000 0.254 76 T C 0.883 175.535 174.700 -0.080 0.000 1.130 76 T CA 1.203 63.233 62.100 -0.117 0.000 0.984 76 T CB -0.643 68.134 68.868 -0.151 0.000 1.039 76 T HN 0.104 nan 8.240 nan 0.000 0.586 77 T N -0.476 114.015 114.554 -0.106 0.000 3.641 77 T HA 0.277 4.627 4.350 -0.000 0.000 0.313 77 T C 0.682 175.317 174.700 -0.109 0.000 0.952 77 T CA -0.505 61.549 62.100 -0.078 0.000 1.004 77 T CB -0.002 68.845 68.868 -0.036 0.000 1.209 77 T HN 0.300 nan 8.240 nan 0.000 0.493 78 N N 0.664 119.298 118.700 -0.110 0.000 2.282 78 N HA -0.260 4.480 4.740 -0.000 0.000 0.222 78 N C 0.939 176.431 175.510 -0.030 0.000 0.937 78 N CA 1.735 54.779 53.050 -0.010 0.000 2.775 78 N CB -2.043 36.482 38.487 0.064 0.000 0.817 78 N HN 1.103 nan 8.380 nan 0.000 0.463 79 C N 1.321 120.507 119.300 -0.191 0.000 0.644 79 C HA 0.007 4.467 4.460 -0.000 0.000 0.543 79 C C 1.186 176.031 174.990 -0.240 0.000 1.201 79 C CA 0.225 59.053 59.018 -0.317 0.000 2.021 79 C CB -2.082 25.135 27.740 -0.872 0.000 3.550 79 C HN 0.628 nan 8.230 nan 0.000 0.552 80 T N 2.374 116.840 114.554 -0.147 0.000 2.898 80 T HA 0.230 4.580 4.350 -0.000 0.000 0.301 80 T C 1.170 175.798 174.700 -0.120 0.000 1.049 80 T CA 0.336 62.347 62.100 -0.149 0.000 1.095 80 T CB 1.077 69.857 68.868 -0.146 0.000 0.976 80 T HN 1.265 nan 8.240 nan 0.000 0.539 81 V N 4.621 124.474 119.914 -0.101 0.000 2.636 81 V HA -0.112 4.008 4.120 -0.000 0.000 0.258 81 V C 2.328 178.412 176.094 -0.016 0.000 1.092 81 V CA 2.501 64.773 62.300 -0.047 0.000 1.110 81 V CB -1.166 30.636 31.823 -0.035 0.000 0.685 81 V HN 1.070 nan 8.190 nan 0.000 0.481 82 G N -0.478 108.305 108.800 -0.029 0.000 2.575 82 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.215 82 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.215 82 G C 1.184 176.107 174.900 0.038 0.000 1.262 82 G CA 0.912 46.011 45.100 -0.001 0.000 0.807 82 G HN 0.504 nan 8.290 nan 0.000 0.567 83 D N 0.076 120.505 120.400 0.049 0.000 2.315 83 D HA -0.164 4.476 4.640 -0.000 0.000 0.198 83 D C 2.261 178.716 176.300 0.258 0.000 1.010 83 D CA 1.011 55.097 54.000 0.144 0.000 0.911 83 D CB -0.177 40.707 40.800 0.139 0.000 0.897 83 D HN 0.231 nan 8.370 nan 0.000 0.455 84 L N 0.566 121.904 121.223 0.192 0.000 2.034 84 L HA -0.108 4.232 4.340 -0.000 0.000 0.203 84 L C 2.565 179.515 176.870 0.133 0.000 1.074 84 L CA 1.209 56.199 54.840 0.249 0.000 0.748 84 L CB -0.722 41.446 42.059 0.182 0.000 0.905 84 L HN 0.054 nan 8.230 nan 0.000 0.439 85 V N -2.678 117.279 119.914 0.071 0.000 2.295 85 V HA -0.213 3.907 4.120 -0.000 0.000 0.246 85 V C 2.042 178.140 176.094 0.008 0.000 1.049 85 V CA 2.025 64.340 62.300 0.026 0.000 1.024 85 V CB -1.287 30.544 31.823 0.014 0.000 0.648 85 V HN 0.366 nan 8.190 nan 0.000 0.447 86 D N 0.126 120.544 120.400 0.029 0.000 2.315 86 D HA -0.119 4.521 4.640 -0.000 0.000 0.211 86 D C 1.679 177.990 176.300 0.018 0.000 0.977 86 D CA 1.623 55.636 54.000 0.021 0.000 0.894 86 D CB -0.098 40.726 40.800 0.039 0.000 0.910 86 D HN 0.546 nan 8.370 nan 0.000 0.490 87 L N -0.754 120.494 121.223 0.042 0.000 2.575 87 L HA 0.195 4.535 4.340 -0.000 0.000 0.228 87 L C 1.739 178.615 176.870 0.010 0.000 1.075 87 L CA 0.210 55.067 54.840 0.029 0.000 0.867 87 L CB 0.384 42.479 42.059 0.061 0.000 1.097 87 L HN -0.025 nan 8.230 nan 0.000 0.485 88 L N -0.358 120.867 121.223 0.004 0.000 2.049 88 L HA -0.136 4.204 4.340 -0.000 0.000 0.203 88 L C 2.438 179.219 176.870 -0.148 0.000 1.074 88 L CA 1.657 56.499 54.840 0.003 0.000 0.749 88 L CB -0.502 41.554 42.059 -0.006 0.000 0.907 88 L HN 0.307 nan 8.230 nan 0.000 0.439 89 I N -0.590 119.822 120.570 -0.263 0.000 2.076 89 I HA -0.359 3.811 4.170 -0.000 0.000 0.237 89 I C 2.445 178.310 176.117 -0.420 0.000 1.059 89 I CA 1.881 62.847 61.300 -0.557 0.000 1.317 89 I CB -1.030 36.786 38.000 -0.306 0.000 1.037 89 I HN 0.314 nan 8.210 nan 0.000 0.398 90 Q N 1.162 120.858 119.800 -0.173 0.000 2.449 90 Q HA -0.198 4.142 4.340 -0.000 0.000 0.214 90 Q C 1.395 177.349 176.000 -0.078 0.000 0.986 90 Q CA 1.992 57.743 55.803 -0.087 0.000 0.893 90 Q CB -0.805 27.913 28.738 -0.033 0.000 0.940 90 Q HN 0.640 nan 8.270 nan 0.000 0.477 91 N N 0.110 118.754 118.700 -0.094 0.000 2.204 91 N HA 0.068 4.808 4.740 -0.000 0.000 0.219 91 N C -0.788 174.613 175.510 -0.183 0.000 1.151 91 N CA 0.405 53.429 53.050 -0.043 0.000 0.867 91 N CB 0.453 39.007 38.487 0.111 0.000 1.043 91 N HN 0.405 nan 8.380 nan 0.000 0.516 92 E N -0.772 119.240 120.200 -0.314 0.000 3.181 92 E HA -0.205 4.145 4.350 -0.000 0.000 0.293 92 E C -0.978 175.373 176.600 -0.414 0.000 0.936 92 E CA 0.315 56.546 56.400 -0.282 0.000 0.975 92 E CB -1.620 28.072 29.700 -0.012 0.000 1.496 92 E HN 0.237 nan 8.360 nan 0.000 0.429 93 F N 0.266 120.012 119.950 -0.339 0.000 2.509 93 F HA 0.284 4.811 4.527 -0.000 0.000 0.344 93 F C 0.988 176.628 175.800 -0.267 0.000 1.197 93 F CA -0.427 57.457 58.000 -0.193 0.000 1.294 93 F CB -0.040 38.879 39.000 -0.134 0.000 1.643 93 F HN -0.005 nan 8.300 nan 0.000 0.596 94 F N 0.393 120.324 119.950 -0.032 0.000 2.206 94 F HA -0.091 4.436 4.527 -0.000 0.000 0.298 94 F C 2.384 178.105 175.800 -0.130 0.000 1.090 94 F CA 0.931 58.895 58.000 -0.059 0.000 1.323 94 F CB -0.527 38.431 39.000 -0.070 0.000 1.028 94 F HN 0.406 nan 8.300 nan 0.000 0.492 95 A N 0.968 123.747 122.820 -0.068 0.000 1.908 95 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 95 A C -0.093 177.111 177.584 -0.633 0.000 1.181 95 A CA 1.798 53.592 52.037 -0.406 0.000 0.627 95 A CB -2.030 16.571 19.000 -0.664 0.000 0.818 95 A HN 0.236 nan 8.150 nan 0.000 0.445 96 P HA -0.026 nan 4.420 nan 0.000 0.217 96 P C 1.612 178.920 177.300 0.014 0.000 1.154 96 P CA 1.735 64.754 63.100 -0.135 0.000 0.841 96 P CB -0.203 31.529 31.700 0.053 0.000 0.788 97 A N 1.169 123.981 122.820 -0.013 0.000 1.986 97 A HA -0.202 4.118 4.320 -0.000 0.000 0.220 97 A C 2.478 180.079 177.584 0.030 0.000 1.171 97 A CA 2.575 54.616 52.037 0.007 0.000 0.640 97 A CB -1.651 17.326 19.000 -0.038 0.000 0.811 97 A HN 0.429 nan 8.150 nan 0.000 0.451 98 S N -0.618 115.100 115.700 0.029 0.000 2.406 98 S HA -0.100 4.370 4.470 -0.000 0.000 0.228 98 S C 1.829 176.469 174.600 0.066 0.000 1.020 98 S CA 1.245 59.474 58.200 0.049 0.000 0.965 98 S CB -0.515 62.713 63.200 0.046 0.000 0.798 98 S HN 0.447 nan 8.310 nan 0.000 0.488 99 L N 1.615 122.894 121.223 0.094 0.000 2.046 99 L HA 0.120 4.460 4.340 -0.000 0.000 0.208 99 L C 2.186 179.112 176.870 0.093 0.000 1.077 99 L CA 1.429 56.348 54.840 0.132 0.000 0.747 99 L CB -1.002 41.196 42.059 0.232 0.000 0.896 99 L HN 0.376 nan 8.230 nan 0.000 0.432 100 L N -0.773 120.499 121.223 0.081 0.000 1.937 100 L HA -0.104 4.236 4.340 -0.000 0.000 0.213 100 L C 0.606 177.502 176.870 0.043 0.000 1.077 100 L CA 1.442 56.316 54.840 0.058 0.000 0.758 100 L CB -0.467 41.622 42.059 0.050 0.000 0.888 100 L HN 0.277 nan 8.230 nan 0.000 0.433 101 L N -3.989 117.257 121.223 0.038 0.000 2.504 101 L HA 0.412 4.752 4.340 -0.000 0.000 0.265 101 L C -2.522 174.369 176.870 0.034 0.000 0.975 101 L CA -1.712 53.146 54.840 0.030 0.000 0.864 101 L CB 1.233 43.303 42.059 0.020 0.000 1.212 101 L HN -0.207 nan 8.230 nan 0.000 0.416 102 P HA -0.007 nan 4.420 nan 0.000 0.299 102 P C -0.050 177.271 177.300 0.035 0.000 1.515 102 P CA 0.619 63.742 63.100 0.039 0.000 0.770 102 P CB 0.146 31.868 31.700 0.037 0.000 1.614 103 D N 0.889 121.308 120.400 0.032 0.000 2.162 103 D HA 0.035 4.675 4.640 -0.000 0.000 0.252 103 D C 0.884 177.206 176.300 0.038 0.000 1.095 103 D CA 0.388 54.405 54.000 0.029 0.000 0.928 103 D CB -0.449 40.364 40.800 0.021 0.000 0.989 103 D HN -0.052 nan 8.370 nan 0.000 0.401 104 A N 0.451 123.295 122.820 0.039 0.000 3.052 104 A HA 0.397 4.717 4.320 -0.000 0.000 0.266 104 A C -0.453 177.183 177.584 0.086 0.000 1.855 104 A CA -0.144 51.924 52.037 0.052 0.000 1.473 104 A CB -0.904 18.119 19.000 0.040 0.000 1.038 104 A HN 0.206 nan 8.150 nan 0.000 0.619 105 V N 0.431 120.407 119.914 0.103 0.000 2.383 105 V HA 0.258 4.378 4.120 -0.000 0.000 0.261 105 V C -2.419 173.757 176.094 0.137 0.000 0.987 105 V CA -1.681 60.726 62.300 0.178 0.000 0.853 105 V CB 0.052 31.966 31.823 0.152 0.000 1.095 105 V HN 0.458 nan 8.190 nan 0.000 0.461 106 P HA 0.243 nan 4.420 nan 0.000 0.276 106 P C -0.416 176.838 177.300 -0.076 0.000 1.264 106 P CA 0.048 63.164 63.100 0.026 0.000 0.815 106 P CB 0.477 32.200 31.700 0.038 0.000 1.121 107 L N -0.908 120.253 121.223 -0.104 0.000 2.488 107 L HA 0.339 4.679 4.340 -0.000 0.000 0.250 107 L C 0.280 177.059 176.870 -0.152 0.000 1.280 107 L CA -0.539 54.224 54.840 -0.129 0.000 0.929 107 L CB -0.000 42.017 42.059 -0.071 0.000 1.200 107 L HN 0.459 nan 8.230 nan 0.000 0.495 108 E N 0.000 120.056 120.200 -0.240 0.000 2.725 108 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 108 E CA 0.000 56.274 56.400 -0.210 0.000 0.976 108 E CB 0.000 29.593 29.700 -0.178 0.000 0.812 108 E HN 0.000 nan 8.360 nan 0.000 0.440