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 2hgu_1_Z DATA FIRST_RESID 1 DATA SEQUENCE MAHKKGLGST RNGRDSQAKR LGVKRYEGQV VRAGNILVRQ RGTRFKPGKN DATA SEQUENCE VGMGRDFTLF ALVDGVVEFQ DRGRLGRYVH VRPLA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.308 176.300 0.013 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 A N 0.126 122.965 122.820 0.030 0.000 2.337 2 A HA 0.137 4.457 4.320 -0.000 0.000 0.658 2 A C -1.659 175.995 177.584 0.115 0.000 0.143 2 A CA -0.205 51.866 52.037 0.056 0.000 0.138 2 A CB -1.418 17.605 19.000 0.038 0.000 3.803 2 A HN 0.954 nan 8.150 nan 0.000 0.534 3 H N 2.077 121.147 119.070 -0.001 0.000 2.744 3 H HA 0.684 5.240 4.556 -0.000 0.000 0.339 3 H C -0.040 175.288 175.328 -0.001 0.000 1.004 3 H CA -0.092 55.956 56.048 -0.001 0.000 1.257 3 H CB 1.027 30.788 29.762 -0.001 0.000 1.552 3 H HN 0.828 nan 8.280 nan 0.000 0.522 4 K N 5.131 125.504 120.400 -0.045 0.000 3.118 4 K HA 0.151 4.471 4.320 -0.000 0.000 0.199 4 K C -0.353 176.196 176.600 -0.085 0.000 1.379 4 K CA -0.561 55.670 56.287 -0.092 0.000 0.742 4 K CB 0.373 32.858 32.500 -0.025 0.000 1.201 4 K HN 0.735 nan 8.250 nan 0.000 0.499 5 K N -0.069 120.242 120.400 -0.149 0.000 6.203 5 K HA -0.167 4.153 4.320 -0.000 0.000 0.219 5 K C -0.599 175.993 176.600 -0.013 0.000 1.545 5 K CA 1.165 57.404 56.287 -0.081 0.000 0.759 5 K CB -1.728 30.737 32.500 -0.057 0.000 0.651 5 K HN 1.225 nan 8.250 nan 0.000 0.535 6 G N -0.093 108.704 108.800 -0.005 0.000 2.322 6 G HA2 0.364 4.324 3.960 -0.000 0.000 0.289 6 G HA3 0.364 4.324 3.960 -0.000 0.000 0.289 6 G C -0.430 174.472 174.900 0.003 0.000 1.687 6 G CA -0.219 44.886 45.100 0.010 0.000 0.944 6 G HN 0.432 nan 8.290 nan 0.000 0.718 7 L N 1.383 122.608 121.223 0.004 0.000 2.303 7 L HA 0.254 4.594 4.340 -0.000 0.000 0.246 7 L C 2.403 179.273 176.870 -0.000 0.000 1.038 7 L CA 3.333 58.174 54.840 0.001 0.000 0.928 7 L CB -0.526 41.535 42.059 0.002 0.000 0.947 7 L HN 2.415 nan 8.230 nan 0.000 0.417 8 G N -2.438 106.362 108.800 0.001 0.000 2.181 8 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.152 8 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.152 8 G C 0.146 175.045 174.900 -0.001 0.000 1.026 8 G CA 0.032 45.132 45.100 -0.000 0.000 0.699 8 G HN 0.404 nan 8.290 nan 0.000 0.497 9 S N 1.771 117.470 115.700 -0.001 0.000 3.812 9 S HA 0.410 4.880 4.470 -0.000 0.000 0.195 9 S C 1.576 176.175 174.600 -0.002 0.000 1.460 9 S CA 0.302 58.501 58.200 -0.002 0.000 1.052 9 S CB 0.161 63.360 63.200 -0.002 0.000 1.385 9 S HN 0.976 nan 8.310 nan 0.000 0.490 10 T N 0.966 115.519 114.554 -0.002 0.000 5.978 10 T HA 0.227 4.577 4.350 -0.000 0.000 0.401 10 T C 0.336 175.035 174.700 -0.002 0.000 0.891 10 T CA -0.177 61.922 62.100 -0.002 0.000 0.907 10 T CB -0.134 68.733 68.868 -0.002 0.000 1.154 10 T HN 0.715 nan 8.240 nan 0.000 0.338 11 R N -1.040 119.458 120.500 -0.003 0.000 4.498 11 R HA 0.377 4.717 4.340 -0.000 0.000 0.244 11 R C -2.505 173.793 176.300 -0.004 0.000 0.975 11 R CA -0.672 55.426 56.100 -0.003 0.000 1.233 11 R CB -0.276 30.022 30.300 -0.003 0.000 1.221 11 R HN 0.433 nan 8.270 nan 0.000 0.619 12 N N 1.546 120.244 118.700 -0.004 0.000 2.690 12 N HA 0.312 5.052 4.740 -0.000 0.000 0.255 12 N C -1.121 174.386 175.510 -0.005 0.000 1.195 12 N CA -0.122 52.925 53.050 -0.004 0.000 0.790 12 N CB 2.005 40.490 38.487 -0.004 0.000 1.216 12 N HN 0.794 nan 8.380 nan 0.000 0.528 13 G N 2.499 111.296 108.800 -0.005 0.000 2.857 13 G HA2 0.335 4.295 3.960 -0.000 0.000 0.326 13 G HA3 0.335 4.295 3.960 -0.000 0.000 0.326 13 G C 0.047 174.943 174.900 -0.006 0.000 0.950 13 G CA -0.458 44.639 45.100 -0.005 0.000 1.400 13 G HN 0.161 nan 8.290 nan 0.000 0.473 14 R N 1.702 122.198 120.500 -0.006 0.000 2.778 14 R HA 0.836 5.176 4.340 -0.000 0.000 0.277 14 R C -1.255 175.041 176.300 -0.007 0.000 0.977 14 R CA -1.061 55.035 56.100 -0.007 0.000 0.950 14 R CB 1.973 32.269 30.300 -0.007 0.000 1.165 14 R HN 0.521 nan 8.270 nan 0.000 0.474 15 D N -0.899 119.496 120.400 -0.008 0.000 3.036 15 D HA 0.230 4.870 4.640 -0.000 0.000 0.295 15 D C -1.809 174.485 176.300 -0.010 0.000 1.180 15 D CA 0.095 54.090 54.000 -0.008 0.000 0.726 15 D CB 0.861 41.657 40.800 -0.007 0.000 1.270 15 D HN 0.619 nan 8.370 nan 0.000 0.445 16 S N 1.108 116.802 115.700 -0.010 0.000 2.188 16 S HA 0.321 4.791 4.470 -0.000 0.000 0.261 16 S C -1.212 173.382 174.600 -0.010 0.000 0.745 16 S CA -0.954 57.239 58.200 -0.011 0.000 0.907 16 S CB 0.302 63.494 63.200 -0.014 0.000 1.276 16 S HN 0.438 nan 8.310 nan 0.000 0.393 17 Q N 2.061 121.856 119.800 -0.008 0.000 2.394 17 Q HA 0.403 4.743 4.340 -0.000 0.000 0.347 17 Q C 0.772 176.767 176.000 -0.007 0.000 1.144 17 Q CA 1.162 56.961 55.803 -0.007 0.000 1.050 17 Q CB -0.002 28.733 28.738 -0.006 0.000 1.188 17 Q HN 1.211 nan 8.270 nan 0.000 0.406 18 A N 2.249 125.066 122.820 -0.005 0.000 2.498 18 A HA 0.157 4.477 4.320 -0.000 0.000 0.239 18 A C 0.546 178.127 177.584 -0.005 0.000 1.068 18 A CA -0.125 51.910 52.037 -0.005 0.000 0.766 18 A CB 0.210 19.209 19.000 -0.001 0.000 1.003 18 A HN 0.711 nan 8.150 nan 0.000 0.497 19 K N 0.398 120.794 120.400 -0.007 0.000 2.948 19 K HA 0.346 4.666 4.320 -0.000 0.000 0.323 19 K C 0.689 177.289 176.600 0.000 0.000 1.015 19 K CA -0.115 56.167 56.287 -0.008 0.000 1.117 19 K CB 0.178 32.669 32.500 -0.014 0.000 1.264 19 K HN 0.635 nan 8.250 nan 0.000 0.486 20 R N -0.720 119.782 120.500 0.003 0.000 3.609 20 R HA 0.324 4.664 4.340 -0.000 0.000 0.149 20 R C -0.076 176.237 176.300 0.022 0.000 0.948 20 R CA 0.070 56.178 56.100 0.013 0.000 1.014 20 R CB -1.403 28.904 30.300 0.012 0.000 1.404 20 R HN 0.617 nan 8.270 nan 0.000 0.493 21 L N -0.771 120.466 121.223 0.025 0.000 3.822 21 L HA -0.104 4.236 4.340 -0.000 0.000 0.327 21 L C 0.466 177.376 176.870 0.067 0.000 1.211 21 L CA 2.170 57.036 54.840 0.043 0.000 1.336 21 L CB -0.339 41.735 42.059 0.026 0.000 1.407 21 L HN 0.744 nan 8.230 nan 0.000 0.584 22 G N -1.897 106.964 108.800 0.102 0.000 2.541 22 G HA2 0.024 3.984 3.960 -0.000 0.000 0.686 22 G HA3 0.024 3.984 3.960 -0.000 0.000 0.686 22 G C -1.010 174.020 174.900 0.216 0.000 1.286 22 G CA -0.709 44.475 45.100 0.140 0.000 0.894 22 G HN 1.207 nan 8.290 nan 0.000 0.575 23 V N 1.152 121.221 119.914 0.259 0.000 2.352 23 V HA 0.345 4.465 4.120 -0.000 0.000 0.253 23 V C 0.865 177.064 176.094 0.176 0.000 1.083 23 V CA 0.588 63.055 62.300 0.279 0.000 0.993 23 V CB 0.607 32.639 31.823 0.348 0.000 1.111 23 V HN 0.577 nan 8.190 nan 0.000 0.490 24 K N 4.819 125.277 120.400 0.097 0.000 3.135 24 K HA 0.429 4.749 4.320 -0.000 0.000 0.210 24 K C -0.194 176.365 176.600 -0.068 0.000 1.176 24 K CA -0.437 55.876 56.287 0.045 0.000 1.064 24 K CB 0.504 33.024 32.500 0.032 0.000 1.009 24 K HN 0.278 nan 8.250 nan 0.000 0.472 25 R N 1.141 121.595 120.500 -0.076 0.000 3.101 25 R HA 0.078 4.418 4.340 -0.000 0.000 0.242 25 R C -0.997 175.263 176.300 -0.066 0.000 1.831 25 R CA -0.872 55.062 56.100 -0.278 0.000 1.321 25 R CB -0.424 29.705 30.300 -0.285 0.000 1.512 25 R HN 0.241 nan 8.270 nan 0.000 0.568 26 Y N -0.464 119.957 120.300 0.201 0.000 3.042 26 Y HA -0.096 4.454 4.550 -0.000 0.000 0.350 26 Y C 1.097 177.248 175.900 0.419 0.000 1.277 26 Y CA -0.224 58.050 58.100 0.288 0.000 1.472 26 Y CB 0.252 38.794 38.460 0.136 0.000 1.308 26 Y HN 0.315 nan 8.280 nan 0.000 0.659 27 E N 0.986 121.543 120.200 0.594 0.000 2.392 27 E HA 0.332 4.682 4.350 -0.000 0.000 0.264 27 E C 1.096 177.883 176.600 0.313 0.000 1.024 27 E CA 1.009 57.723 56.400 0.525 0.000 0.903 27 E CB 0.469 30.326 29.700 0.262 0.000 0.963 27 E HN 0.882 nan 8.360 nan 0.000 0.432 28 G N 4.053 112.994 108.800 0.235 0.000 4.148 28 G HA2 -0.477 3.483 3.960 -0.000 0.000 0.221 28 G HA3 -0.477 3.483 3.960 -0.000 0.000 0.221 28 G C 0.177 175.161 174.900 0.139 0.000 1.373 28 G CA 0.416 45.605 45.100 0.149 0.000 0.940 28 G HN 0.927 nan 8.290 nan 0.000 0.610 29 Q N 0.894 120.830 119.800 0.227 0.000 3.303 29 Q HA 0.019 4.359 4.340 -0.000 0.000 0.358 29 Q C 0.830 176.889 176.000 0.098 0.000 1.358 29 Q CA 0.482 56.432 55.803 0.246 0.000 0.839 29 Q CB -0.015 28.886 28.738 0.272 0.000 1.299 29 Q HN 1.889 nan 8.270 nan 0.000 0.576 30 V N 3.009 122.979 119.914 0.094 0.000 2.458 30 V HA 0.300 4.420 4.120 -0.000 0.000 0.287 30 V C 0.234 176.333 176.094 0.007 0.000 1.009 30 V CA 0.190 62.516 62.300 0.044 0.000 1.091 30 V CB 0.101 31.953 31.823 0.048 0.000 0.960 30 V HN 0.529 nan 8.190 nan 0.000 0.476 31 V N 2.671 122.574 119.914 -0.018 0.000 2.443 31 V HA 0.633 4.753 4.120 -0.000 0.000 0.293 31 V C -0.007 176.062 176.094 -0.042 0.000 1.021 31 V CA -1.024 61.248 62.300 -0.048 0.000 0.848 31 V CB 1.167 32.938 31.823 -0.086 0.000 0.998 31 V HN 0.905 nan 8.190 nan 0.000 0.424 32 R N 2.887 123.368 120.500 -0.032 0.000 2.428 32 R HA 0.775 5.115 4.340 -0.000 0.000 0.294 32 R C 0.558 176.844 176.300 -0.024 0.000 1.000 32 R CA -0.152 55.934 56.100 -0.024 0.000 0.960 32 R CB 2.000 32.293 30.300 -0.011 0.000 1.076 32 R HN 1.039 nan 8.270 nan 0.000 0.475 33 A N 1.169 123.972 122.820 -0.029 0.000 2.547 33 A HA 0.350 4.670 4.320 -0.000 0.000 0.233 33 A C 1.274 178.872 177.584 0.023 0.000 1.067 33 A CA 1.035 53.058 52.037 -0.025 0.000 0.763 33 A CB -0.219 18.755 19.000 -0.044 0.000 1.007 33 A HN 0.950 nan 8.150 nan 0.000 0.506 34 G N 1.221 110.071 108.800 0.085 0.000 2.284 34 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.230 34 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.230 34 G C 0.168 175.116 174.900 0.080 0.000 1.021 34 G CA 0.267 45.427 45.100 0.100 0.000 0.619 34 G HN 0.945 nan 8.290 nan 0.000 0.510 35 N N 0.502 119.232 118.700 0.050 0.000 2.479 35 N HA 0.572 5.312 4.740 -0.000 0.000 0.285 35 N C -0.693 174.840 175.510 0.039 0.000 1.075 35 N CA -0.422 52.641 53.050 0.021 0.000 0.967 35 N CB 2.084 40.563 38.487 -0.014 0.000 1.137 35 N HN 0.315 nan 8.380 nan 0.000 0.472 36 I N 2.295 122.879 120.570 0.024 0.000 2.566 36 I HA 0.169 4.339 4.170 -0.000 0.000 0.303 36 I C 0.552 176.652 176.117 -0.028 0.000 0.983 36 I CA -0.347 60.974 61.300 0.034 0.000 1.235 36 I CB 1.157 39.166 38.000 0.015 0.000 1.386 36 I HN 0.547 nan 8.210 nan 0.000 0.494 37 L N 5.819 127.018 121.223 -0.041 0.000 2.590 37 L HA 0.505 4.845 4.340 -0.000 0.000 0.181 37 L C -0.271 176.552 176.870 -0.078 0.000 1.134 37 L CA -0.198 54.575 54.840 -0.113 0.000 0.850 37 L CB -0.702 41.232 42.059 -0.208 0.000 1.172 37 L HN 0.339 nan 8.230 nan 0.000 0.498 38 V N -0.529 119.351 119.914 -0.057 0.000 2.531 38 V HA 0.597 4.717 4.120 -0.000 0.000 0.301 38 V C -0.659 175.524 176.094 0.149 0.000 1.034 38 V CA -0.708 61.624 62.300 0.052 0.000 0.865 38 V CB 1.395 33.209 31.823 -0.015 0.000 0.995 38 V HN 0.282 nan 8.190 nan 0.000 0.424 39 R N 3.643 124.236 120.500 0.156 0.000 2.265 39 R HA 0.649 4.989 4.340 -0.000 0.000 0.319 39 R C -0.697 175.703 176.300 0.168 0.000 1.006 39 R CA -0.439 55.739 56.100 0.130 0.000 0.880 39 R CB 1.598 31.942 30.300 0.073 0.000 1.077 39 R HN 0.976 nan 8.270 nan 0.000 0.454 40 Q N 1.694 121.600 119.800 0.177 0.000 2.275 40 Q HA 0.328 4.668 4.340 -0.000 0.000 0.266 40 Q C -0.535 175.522 176.000 0.096 0.000 1.002 40 Q CA -0.964 54.908 55.803 0.115 0.000 0.761 40 Q CB 1.747 30.557 28.738 0.119 0.000 1.255 40 Q HN 0.260 nan 8.270 nan 0.000 0.446 41 R N 2.287 122.773 120.500 -0.024 0.000 3.907 41 R HA 0.361 4.701 4.340 -0.000 0.000 0.241 41 R C -0.090 176.085 176.300 -0.207 0.000 1.784 41 R CA 0.637 56.639 56.100 -0.163 0.000 1.509 41 R CB -0.016 30.188 30.300 -0.161 0.000 1.275 41 R HN 0.918 nan 8.270 nan 0.000 0.642 42 G N -0.931 107.871 108.800 0.005 0.000 2.818 42 G HA2 0.038 3.998 3.960 -0.000 0.000 0.109 42 G HA3 0.038 3.998 3.960 -0.000 0.000 0.109 42 G C -0.713 174.372 174.900 0.308 0.000 1.206 42 G CA -0.226 44.936 45.100 0.102 0.000 1.243 42 G HN 0.047 nan 8.290 nan 0.000 0.609 43 T N 0.546 115.158 114.554 0.097 0.000 3.967 43 T HA 0.245 4.595 4.350 -0.000 0.000 0.262 43 T C 1.002 175.660 174.700 -0.070 0.000 0.966 43 T CA -0.400 61.723 62.100 0.038 0.000 1.169 43 T CB 0.758 69.650 68.868 0.040 0.000 1.038 43 T HN 0.448 nan 8.240 nan 0.000 0.541 44 R N 1.032 121.413 120.500 -0.198 0.000 2.297 44 R HA 0.243 4.583 4.340 -0.000 0.000 0.197 44 R C -0.582 175.596 176.300 -0.204 0.000 0.943 44 R CA 0.458 56.360 56.100 -0.330 0.000 1.038 44 R CB 0.265 30.157 30.300 -0.680 0.000 0.957 44 R HN 0.372 nan 8.270 nan 0.000 0.484 45 F N 2.705 122.602 119.950 -0.088 0.000 2.539 45 F HA 0.396 4.923 4.527 -0.000 0.000 0.328 45 F C -0.422 175.240 175.800 -0.230 0.000 1.148 45 F CA -1.428 56.483 58.000 -0.149 0.000 0.940 45 F CB 1.527 40.489 39.000 -0.064 0.000 1.194 45 F HN -0.217 nan 8.300 nan 0.000 0.438 46 K N 2.961 123.227 120.400 -0.223 0.000 2.244 46 K HA 0.471 4.791 4.320 -0.000 0.000 0.260 46 K C -3.181 173.281 176.600 -0.230 0.000 0.951 46 K CA -2.558 53.550 56.287 -0.297 0.000 0.826 46 K CB 1.800 33.989 32.500 -0.519 0.000 1.108 46 K HN 0.168 nan 8.250 nan 0.000 0.433 47 P HA 0.064 nan 4.420 nan 0.000 0.267 47 P C -0.047 177.187 177.300 -0.110 0.000 1.328 47 P CA 0.253 63.275 63.100 -0.131 0.000 0.990 47 P CB 0.357 32.011 31.700 -0.076 0.000 1.168 48 G N 2.941 111.591 108.800 -0.249 0.000 2.502 48 G HA2 0.254 4.214 3.960 -0.000 0.000 0.305 48 G HA3 0.254 4.214 3.960 -0.000 0.000 0.305 48 G C -0.643 174.315 174.900 0.096 0.000 1.190 48 G CA -0.843 44.125 45.100 -0.221 0.000 0.933 48 G HN 0.261 nan 8.290 nan 0.000 0.503 49 K N 1.292 121.937 120.400 0.408 0.000 2.441 49 K HA -0.230 4.090 4.320 -0.000 0.000 0.256 49 K C 0.411 177.095 176.600 0.141 0.000 1.051 49 K CA 1.002 57.427 56.287 0.230 0.000 1.154 49 K CB -0.015 32.546 32.500 0.103 0.000 0.768 49 K HN 0.641 nan 8.250 nan 0.000 0.482 50 N N -1.131 117.574 118.700 0.009 0.000 2.936 50 N HA -0.186 4.554 4.740 -0.000 0.000 0.236 50 N C -0.553 174.874 175.510 -0.139 0.000 0.930 50 N CA 1.314 54.326 53.050 -0.064 0.000 0.966 50 N CB -0.929 37.532 38.487 -0.043 0.000 1.090 50 N HN 0.243 nan 8.380 nan 0.000 0.592 51 V N 0.260 120.090 119.914 -0.139 0.000 2.532 51 V HA 0.819 4.939 4.120 -0.000 0.000 0.295 51 V C 1.109 177.034 176.094 -0.281 0.000 1.041 51 V CA -0.123 62.042 62.300 -0.224 0.000 0.926 51 V CB 1.861 33.567 31.823 -0.196 0.000 0.992 51 V HN 0.251 nan 8.190 nan 0.000 0.457 52 G N 2.517 111.028 108.800 -0.481 0.000 2.537 52 G HA2 0.687 4.647 3.960 -0.000 0.000 0.308 52 G HA3 0.687 4.647 3.960 -0.000 0.000 0.308 52 G C -1.261 173.747 174.900 0.181 0.000 1.237 52 G CA -0.770 44.056 45.100 -0.458 0.000 0.968 52 G HN 0.472 nan 8.290 nan 0.000 0.481 53 M N 0.761 120.594 119.600 0.388 0.000 2.364 53 M HA 0.645 5.125 4.480 -0.000 0.000 0.334 53 M C 0.343 176.824 176.300 0.302 0.000 1.107 53 M CA -0.922 54.559 55.300 0.302 0.000 0.988 53 M CB 1.683 34.313 32.600 0.049 0.000 1.673 53 M HN 0.616 nan 8.290 nan 0.000 0.441 54 G N 2.865 111.656 108.800 -0.014 0.000 2.412 54 G HA2 0.386 4.346 3.960 -0.000 0.000 0.318 54 G HA3 0.386 4.346 3.960 -0.000 0.000 0.318 54 G C -0.118 174.736 174.900 -0.077 0.000 1.146 54 G CA -0.754 44.218 45.100 -0.212 0.000 0.882 54 G HN 0.754 nan 8.290 nan 0.000 0.501 55 R N 0.944 121.407 120.500 -0.061 0.000 2.753 55 R HA -0.032 4.308 4.340 -0.000 0.000 0.213 55 R C 0.163 176.499 176.300 0.060 0.000 1.591 55 R CA 0.922 57.018 56.100 -0.005 0.000 1.410 55 R CB -0.188 30.108 30.300 -0.007 0.000 0.985 55 R HN 0.779 nan 8.270 nan 0.000 0.496 56 D N -2.107 118.354 120.400 0.102 0.000 2.583 56 D HA -0.078 4.562 4.640 -0.000 0.000 0.282 56 D C -0.324 176.213 176.300 0.394 0.000 1.485 56 D CA -0.533 53.591 54.000 0.207 0.000 0.834 56 D CB -0.113 40.725 40.800 0.063 0.000 1.258 56 D HN 0.037 nan 8.370 nan 0.000 0.470 57 F N 0.690 120.629 119.950 -0.018 0.000 3.030 57 F HA -0.169 4.358 4.527 -0.000 0.000 0.309 57 F C -0.478 175.330 175.800 0.013 0.000 0.941 57 F CA 0.727 58.728 58.000 0.003 0.000 1.082 57 F CB -2.447 36.551 39.000 -0.004 0.000 1.113 57 F HN -0.050 nan 8.300 nan 0.000 0.716 58 T N 1.484 116.119 114.554 0.134 0.000 2.881 58 T HA 0.688 5.038 4.350 -0.000 0.000 0.291 58 T C -0.231 174.516 174.700 0.078 0.000 0.990 58 T CA -0.697 61.452 62.100 0.082 0.000 0.976 58 T CB 1.436 70.308 68.868 0.007 0.000 0.970 58 T HN 0.028 nan 8.240 nan 0.000 0.438 59 L N 5.066 126.359 121.223 0.117 0.000 2.290 59 L HA 0.620 4.960 4.340 -0.000 0.000 0.284 59 L C -0.069 176.938 176.870 0.228 0.000 1.078 59 L CA -0.389 54.550 54.840 0.166 0.000 0.815 59 L CB -0.106 41.963 42.059 0.018 0.000 1.162 59 L HN 0.645 nan 8.230 nan 0.000 0.435 60 F N 0.364 120.268 119.950 -0.078 0.000 2.579 60 F HA 0.910 5.437 4.527 -0.000 0.000 0.324 60 F C 0.247 175.996 175.800 -0.085 0.000 1.058 60 F CA -1.740 56.214 58.000 -0.077 0.000 0.944 60 F CB 1.440 40.409 39.000 -0.051 0.000 1.245 60 F HN 0.480 nan 8.300 nan 0.000 0.477 61 A N 3.089 125.910 122.820 0.002 0.000 2.476 61 A HA 0.224 4.544 4.320 -0.000 0.000 0.275 61 A C 0.477 177.925 177.584 -0.226 0.000 1.133 61 A CA -0.423 51.542 52.037 -0.120 0.000 0.797 61 A CB 0.033 18.996 19.000 -0.061 0.000 1.081 61 A HN 1.042 nan 8.150 nan 0.000 0.510 62 L N 3.794 124.819 121.223 -0.330 0.000 2.567 62 L HA 0.313 4.653 4.340 -0.000 0.000 0.225 62 L C 0.112 176.871 176.870 -0.184 0.000 1.119 62 L CA 0.527 55.147 54.840 -0.367 0.000 0.871 62 L CB 0.068 41.864 42.059 -0.438 0.000 1.036 62 L HN 0.687 nan 8.230 nan 0.000 0.459 63 V N -5.229 114.609 119.914 -0.127 0.000 3.187 63 V HA 0.430 4.550 4.120 -0.000 0.000 0.303 63 V C -1.437 174.621 176.094 -0.059 0.000 1.529 63 V CA -1.138 61.115 62.300 -0.078 0.000 1.042 63 V CB 1.321 33.103 31.823 -0.068 0.000 1.089 63 V HN -0.162 nan 8.190 nan 0.000 0.471 64 D N 1.074 121.449 120.400 -0.041 0.000 2.393 64 D HA 0.675 5.315 4.640 -0.000 0.000 0.232 64 D C 0.283 176.565 176.300 -0.030 0.000 1.192 64 D CA 1.394 55.375 54.000 -0.032 0.000 0.882 64 D CB 0.755 41.542 40.800 -0.021 0.000 1.038 64 D HN 1.124 nan 8.370 nan 0.000 0.499 65 G N 0.595 109.373 108.800 -0.035 0.000 2.866 65 G HA2 0.545 4.505 3.960 -0.000 0.000 0.289 65 G HA3 0.545 4.505 3.960 -0.000 0.000 0.289 65 G C -1.292 173.592 174.900 -0.026 0.000 1.396 65 G CA -0.460 44.622 45.100 -0.030 0.000 0.848 65 G HN 0.327 nan 8.290 nan 0.000 0.515 66 V N -0.072 119.832 119.914 -0.016 0.000 2.630 66 V HA 0.366 4.486 4.120 -0.000 0.000 0.305 66 V C 0.425 176.506 176.094 -0.021 0.000 1.046 66 V CA -0.594 61.703 62.300 -0.004 0.000 0.934 66 V CB 1.911 33.745 31.823 0.019 0.000 1.003 66 V HN 0.552 nan 8.190 nan 0.000 0.451 67 V N 4.961 124.856 119.914 -0.031 0.000 2.568 67 V HA -0.057 4.063 4.120 -0.000 0.000 0.270 67 V C 0.755 176.816 176.094 -0.056 0.000 0.963 67 V CA 0.648 62.888 62.300 -0.101 0.000 1.161 67 V CB -0.334 31.449 31.823 -0.067 0.000 0.969 67 V HN 0.894 nan 8.190 nan 0.000 0.464 68 E N 5.219 125.371 120.200 -0.080 0.000 1.924 68 E HA 0.240 4.590 4.350 -0.000 0.000 0.261 68 E C -0.352 176.253 176.600 0.009 0.000 1.088 68 E CA -0.497 55.913 56.400 0.017 0.000 0.909 68 E CB 0.120 29.857 29.700 0.062 0.000 1.112 68 E HN 0.561 nan 8.360 nan 0.000 0.425 69 F N 3.180 123.151 119.950 0.035 0.000 2.490 69 F HA 0.032 4.559 4.527 0.000 0.000 0.357 69 F C 0.925 176.766 175.800 0.068 0.000 1.166 69 F CA 0.320 58.334 58.000 0.022 0.000 1.116 69 F CB 0.650 39.661 39.000 0.019 0.000 1.171 69 F HN 0.453 nan 8.300 nan 0.000 0.576 70 Q N 3.970 123.922 119.800 0.253 0.000 2.788 70 Q HA 0.085 4.425 4.340 -0.000 0.000 0.278 70 Q C -0.738 175.423 176.000 0.269 0.000 1.126 70 Q CA -0.644 55.322 55.803 0.272 0.000 1.017 70 Q CB 0.160 29.136 28.738 0.396 0.000 1.219 70 Q HN 0.405 nan 8.270 nan 0.000 0.503 71 D N 2.167 122.723 120.400 0.259 0.000 2.426 71 D HA -0.035 4.605 4.640 -0.000 0.000 0.261 71 D C 0.048 176.484 176.300 0.227 0.000 1.245 71 D CA 0.300 54.449 54.000 0.249 0.000 0.917 71 D CB 0.738 41.651 40.800 0.187 0.000 1.123 71 D HN 0.426 nan 8.370 nan 0.000 0.508 72 R N 2.831 123.507 120.500 0.295 0.000 3.732 72 R HA 0.167 4.507 4.340 -0.000 0.000 0.258 72 R C 1.186 177.571 176.300 0.141 0.000 1.661 72 R CA -0.097 56.114 56.100 0.185 0.000 1.424 72 R CB -0.412 29.936 30.300 0.081 0.000 1.308 72 R HN 0.688 nan 8.270 nan 0.000 0.634 73 G N 2.140 111.023 108.800 0.138 0.000 2.546 73 G HA2 -0.483 3.477 3.960 -0.000 0.000 0.346 73 G HA3 -0.483 3.477 3.960 -0.000 0.000 0.346 73 G C 0.956 175.925 174.900 0.115 0.000 1.334 73 G CA 0.914 46.076 45.100 0.104 0.000 0.925 73 G HN 0.583 nan 8.290 nan 0.000 0.537 74 R N -1.274 119.276 120.500 0.083 0.000 2.323 74 R HA -0.277 4.063 4.340 -0.000 0.000 0.259 74 R C 2.421 178.790 176.300 0.115 0.000 1.104 74 R CA 2.927 59.075 56.100 0.081 0.000 0.961 74 R CB -1.368 28.964 30.300 0.052 0.000 0.929 74 R HN 0.626 nan 8.270 nan 0.000 0.457 75 L N -0.428 120.863 121.223 0.113 0.000 2.034 75 L HA -0.081 4.259 4.340 -0.000 0.000 0.217 75 L C 1.506 178.607 176.870 0.385 0.000 1.077 75 L CA 2.350 57.269 54.840 0.133 0.000 0.769 75 L CB -0.908 41.095 42.059 -0.093 0.000 0.890 75 L HN 0.835 nan 8.230 nan 0.000 0.435 76 G N -2.070 107.032 108.800 0.505 0.000 2.359 76 G HA2 0.045 4.005 3.960 -0.000 0.000 0.314 76 G HA3 0.045 4.005 3.960 -0.000 0.000 0.314 76 G C -1.311 173.857 174.900 0.448 0.000 1.364 76 G CA -1.090 44.260 45.100 0.415 0.000 0.978 76 G HN -0.043 nan 8.290 nan 0.000 0.615 77 R N -0.179 120.392 120.500 0.117 0.000 2.298 77 R HA 0.456 4.796 4.340 -0.000 0.000 0.310 77 R C -1.262 174.971 176.300 -0.110 0.000 1.068 77 R CA -0.076 56.156 56.100 0.220 0.000 0.957 77 R CB 0.743 31.315 30.300 0.453 0.000 1.003 77 R HN 0.457 nan 8.270 nan 0.000 0.454 78 Y N 1.133 121.460 120.300 0.045 0.000 2.338 78 Y HA 0.234 4.784 4.550 -0.000 0.000 0.333 78 Y C 0.272 176.008 175.900 -0.274 0.000 0.968 78 Y CA -1.158 56.866 58.100 -0.127 0.000 1.123 78 Y CB 1.849 40.242 38.460 -0.111 0.000 1.165 78 Y HN 0.294 nan 8.280 nan 0.000 0.452 79 V N 0.948 120.666 119.914 -0.327 0.000 2.472 79 V HA 0.619 4.739 4.120 -0.000 0.000 0.290 79 V C -0.456 175.356 176.094 -0.471 0.000 1.037 79 V CA -0.448 61.625 62.300 -0.378 0.000 0.908 79 V CB 1.243 32.794 31.823 -0.452 0.000 0.985 79 V HN 0.736 nan 8.190 nan 0.000 0.454 80 H N 2.229 121.227 119.070 -0.120 0.000 2.747 80 H HA 0.605 5.161 4.556 -0.000 0.000 0.371 80 H C -1.064 174.192 175.328 -0.120 0.000 1.161 80 H CA -0.638 55.356 56.048 -0.090 0.000 1.167 80 H CB 2.477 32.215 29.762 -0.040 0.000 1.732 80 H HN 0.607 nan 8.280 nan 0.000 0.544 81 V N 2.899 122.839 119.914 0.043 0.000 2.304 81 V HA 0.173 4.293 4.120 -0.000 0.000 0.269 81 V C 0.798 176.886 176.094 -0.011 0.000 1.036 81 V CA -0.593 61.690 62.300 -0.027 0.000 0.840 81 V CB 0.537 32.322 31.823 -0.062 0.000 1.036 81 V HN 0.509 nan 8.190 nan 0.000 0.466 82 R N 6.297 126.790 120.500 -0.012 0.000 2.421 82 R HA 0.168 4.508 4.340 -0.000 0.000 0.305 82 R C -2.358 173.931 176.300 -0.019 0.000 1.039 82 R CA -1.480 54.612 56.100 -0.013 0.000 1.003 82 R CB 0.614 30.913 30.300 -0.002 0.000 0.959 82 R HN 0.388 nan 8.270 nan 0.000 0.427 83 P HA -0.139 nan 4.420 nan 0.000 0.247 83 P C 0.376 177.666 177.300 -0.015 0.000 1.147 83 P CA 0.152 63.239 63.100 -0.022 0.000 0.964 83 P CB 0.172 31.857 31.700 -0.024 0.000 0.944 84 L N 3.596 124.810 121.223 -0.014 0.000 4.153 84 L HA -0.257 4.083 4.340 -0.000 0.000 0.076 84 L C 0.918 177.785 176.870 -0.005 0.000 2.845 84 L CA 2.704 57.539 54.840 -0.009 0.000 1.822 84 L CB -1.211 40.843 42.059 -0.009 0.000 2.596 84 L HN 0.469 nan 8.230 nan 0.000 0.679 85 A N 0.000 122.818 122.820 -0.004 0.000 2.254 85 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 85 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 85 A CB 0.000 19.001 19.000 0.002 0.000 0.831 85 A HN 0.000 nan 8.150 nan 0.000 0.486