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 2hzt_1_D DATA FIRST_RESID 2 DATA SEQUENCE SLVEATLEVI GGKWKXVILX HLTHGKKRTS ELKRLXPNIT QKXLTQQLRE DATA SEQUENCE LEADGVINRI VYNQXXXKVE YELSEYGRSL EGILDXLXAW GANHINR 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.596 174.600 -0.007 0.000 1.055 2 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 2 S CB 0.000 63.193 63.200 -0.011 0.000 0.593 3 L N 1.777 122.995 121.223 -0.007 0.000 2.046 3 L HA 0.071 4.412 4.340 0.001 0.000 0.208 3 L C 2.464 179.328 176.870 -0.010 0.000 1.077 3 L CA 2.424 57.261 54.840 -0.006 0.000 0.747 3 L CB -0.601 41.455 42.059 -0.006 0.000 0.896 3 L HN 0.847 nan 8.230 nan 0.000 0.432 4 V N -0.618 119.286 119.914 -0.016 0.000 2.427 4 V HA -0.271 3.849 4.120 0.001 0.000 0.248 4 V C 2.389 178.470 176.094 -0.021 0.000 1.051 4 V CA 2.081 64.368 62.300 -0.023 0.000 1.048 4 V CB -0.253 31.551 31.823 -0.031 0.000 0.666 4 V HN 0.631 nan 8.190 nan 0.000 0.456 5 E N 0.248 120.437 120.200 -0.017 0.000 2.051 5 E HA -0.182 4.168 4.350 0.001 0.000 0.192 5 E C 2.315 178.910 176.600 -0.008 0.000 0.991 5 E CA 1.358 57.749 56.400 -0.014 0.000 0.799 5 E CB -0.410 29.283 29.700 -0.012 0.000 0.748 5 E HN 0.698 nan 8.360 nan 0.000 0.449 6 A N 0.937 123.754 122.820 -0.004 0.000 1.902 6 A HA -0.188 4.132 4.320 0.001 0.000 0.217 6 A C 2.372 179.959 177.584 0.004 0.000 1.181 6 A CA 1.967 54.005 52.037 0.002 0.000 0.623 6 A CB -0.875 18.127 19.000 0.004 0.000 0.818 6 A HN 0.200 nan 8.150 nan 0.000 0.443 7 T N 0.553 115.107 114.554 -0.001 0.000 2.821 7 T HA -0.050 4.300 4.350 0.001 0.000 0.267 7 T C 1.718 176.413 174.700 -0.008 0.000 1.046 7 T CA 1.368 63.467 62.100 -0.001 0.000 1.139 7 T CB -0.362 68.500 68.868 -0.010 0.000 0.871 7 T HN 0.381 nan 8.240 nan 0.000 0.454 8 L N 0.871 122.086 121.223 -0.015 0.000 2.275 8 L HA -0.023 4.318 4.340 0.001 0.000 0.215 8 L C 2.676 179.542 176.870 -0.006 0.000 1.119 8 L CA 0.867 55.695 54.840 -0.019 0.000 0.790 8 L CB -0.510 41.532 42.059 -0.028 0.000 0.919 8 L HN 0.186 nan 8.230 nan 0.000 0.443 9 E N -0.135 120.065 120.200 0.001 0.000 2.268 9 E HA -0.110 4.241 4.350 0.001 0.000 0.195 9 E C 2.240 178.850 176.600 0.017 0.000 0.995 9 E CA 0.927 57.333 56.400 0.010 0.000 0.836 9 E CB 0.093 29.800 29.700 0.011 0.000 0.763 9 E HN 0.374 nan 8.360 nan 0.000 0.491 10 V N 1.198 121.123 119.914 0.017 0.000 2.492 10 V HA -0.059 4.062 4.120 0.001 0.000 0.241 10 V C 2.188 178.292 176.094 0.017 0.000 1.041 10 V CA 1.350 63.666 62.300 0.026 0.000 1.057 10 V CB -0.159 31.686 31.823 0.036 0.000 0.711 10 V HN 0.276 nan 8.190 nan 0.000 0.468 11 I N -2.034 118.537 120.570 0.002 0.000 4.240 11 I HA 0.524 4.694 4.170 0.001 0.000 0.331 11 I C 1.063 177.171 176.117 -0.015 0.000 1.381 11 I CA -0.025 61.270 61.300 -0.008 0.000 1.136 11 I CB -0.170 37.814 38.000 -0.027 0.000 1.137 11 I HN 0.121 nan 8.210 nan 0.000 0.411 12 G N 1.274 110.065 108.800 -0.015 0.000 2.653 12 G HA2 0.520 4.480 3.960 0.001 0.000 0.265 12 G HA3 0.520 4.480 3.960 0.001 0.000 0.265 12 G C 0.251 175.140 174.900 -0.020 0.000 1.237 12 G CA 0.462 45.544 45.100 -0.028 0.000 0.946 12 G HN 0.804 nan 8.290 nan 0.000 0.522 13 G N -0.933 107.839 108.800 -0.046 0.000 2.655 13 G HA2 -0.062 3.898 3.960 0.001 0.000 0.680 13 G HA3 -0.062 3.898 3.960 0.001 0.000 0.680 13 G C 0.539 175.360 174.900 -0.132 0.000 1.302 13 G CA 0.324 45.390 45.100 -0.058 0.000 0.872 13 G HN 1.200 nan 8.290 nan 0.000 0.540 14 K N -1.441 118.794 120.400 -0.274 0.000 2.374 14 K HA 0.279 4.600 4.320 0.001 0.000 0.196 14 K C 1.448 177.736 176.600 -0.519 0.000 1.023 14 K CA 0.645 56.648 56.287 -0.474 0.000 1.103 14 K CB 0.303 32.377 32.500 -0.710 0.000 0.848 14 K HN 0.558 nan 8.250 nan 0.000 0.528 15 W N 2.048 123.341 121.300 -0.011 0.000 2.850 15 W HA 0.267 4.927 4.660 0.001 0.000 0.260 15 W C 0.584 177.097 176.519 -0.010 0.000 1.129 15 W CA -0.774 56.567 57.345 -0.006 0.000 1.587 15 W CB 0.311 29.767 29.460 -0.008 0.000 1.041 15 W HN -0.239 nan 8.180 nan 0.000 0.614 19 I N 1.224 121.884 120.570 0.151 0.000 2.127 19 I HA -0.181 3.989 4.170 0.001 0.000 0.241 19 I C 1.375 177.551 176.117 0.098 0.000 1.075 19 I CA 1.642 63.031 61.300 0.148 0.000 1.334 19 I CB -0.136 37.910 38.000 0.076 0.000 1.040 19 I HN 0.218 nan 8.210 nan 0.000 0.405 23 L N 1.808 123.116 121.223 0.141 0.000 2.418 23 L HA -0.024 4.317 4.340 0.001 0.000 0.218 23 L C 2.502 179.388 176.870 0.026 0.000 1.125 23 L CA 1.541 56.437 54.840 0.094 0.000 0.835 23 L CB -0.295 41.815 42.059 0.085 0.000 0.953 23 L HN 0.283 nan 8.230 nan 0.000 0.454 24 T N -3.475 111.048 114.554 -0.050 0.000 2.737 24 T HA -0.233 4.117 4.350 0.001 0.000 0.269 24 T C 1.098 175.635 174.700 -0.272 0.000 1.040 24 T CA 1.120 63.101 62.100 -0.198 0.000 1.142 24 T CB -0.382 68.284 68.868 -0.337 0.000 0.861 24 T HN 0.270 nan 8.240 nan 0.000 0.456 25 H N 2.086 121.184 119.070 0.048 0.000 2.432 25 H HA 0.561 5.118 4.556 0.000 0.000 0.226 25 H C 0.987 176.348 175.328 0.054 0.000 1.634 25 H CA 0.122 56.197 56.048 0.046 0.000 1.253 25 H CB -0.248 29.541 29.762 0.044 0.000 1.584 25 H HN 0.758 nan 8.280 nan 0.000 0.545 26 G N 2.049 110.925 108.800 0.127 0.000 2.906 26 G HA2 -0.173 3.787 3.960 0.001 0.000 0.686 26 G HA3 -0.173 3.787 3.960 0.001 0.000 0.686 26 G C -0.232 174.726 174.900 0.096 0.000 1.170 26 G CA -0.874 44.288 45.100 0.104 0.000 0.775 26 G HN 0.514 nan 8.290 nan 0.000 0.630 27 K N 1.193 121.644 120.400 0.086 0.000 2.380 27 K HA 0.513 4.833 4.320 0.001 0.000 0.267 27 K C -0.171 176.487 176.600 0.097 0.000 0.990 27 K CA -0.060 56.284 56.287 0.095 0.000 0.946 27 K CB 0.891 33.443 32.500 0.086 0.000 0.937 27 K HN 0.510 nan 8.250 nan 0.000 0.491 28 K N 1.845 122.318 120.400 0.122 0.000 2.464 28 K HA 0.213 4.534 4.320 0.001 0.000 0.253 28 K C -0.845 175.839 176.600 0.140 0.000 0.933 28 K CA -1.171 55.180 56.287 0.107 0.000 0.801 28 K CB 2.160 34.717 32.500 0.094 0.000 1.271 28 K HN 0.758 nan 8.250 nan 0.000 0.430 29 R N 0.088 120.638 120.500 0.084 0.000 2.637 29 R HA 0.202 4.543 4.340 0.001 0.000 0.269 29 R C 0.531 176.914 176.300 0.139 0.000 1.089 29 R CA 0.168 56.319 56.100 0.085 0.000 1.177 29 R CB -0.020 30.281 30.300 0.002 0.000 1.091 29 R HN 0.540 nan 8.270 nan 0.000 0.540 30 T N 0.527 115.192 114.554 0.185 0.000 2.635 30 T HA -0.260 4.090 4.350 0.001 0.000 0.267 30 T C 1.776 176.504 174.700 0.047 0.000 1.040 30 T CA 2.235 64.434 62.100 0.166 0.000 1.156 30 T CB -0.632 68.343 68.868 0.178 0.000 0.863 30 T HN 0.796 nan 8.240 nan 0.000 0.430 31 S N 1.497 117.212 115.700 0.025 0.000 2.419 31 S HA -0.143 4.328 4.470 0.001 0.000 0.235 31 S C 1.912 176.498 174.600 -0.022 0.000 1.019 31 S CA 0.830 59.026 58.200 -0.007 0.000 0.982 31 S CB -0.350 62.844 63.200 -0.011 0.000 0.789 31 S HN 0.348 nan 8.310 nan 0.000 0.490 32 E N 1.690 121.881 120.200 -0.014 0.000 2.017 32 E HA -0.027 4.323 4.350 0.001 0.000 0.193 32 E C 2.175 178.729 176.600 -0.077 0.000 0.997 32 E CA 1.280 57.660 56.400 -0.034 0.000 0.804 32 E CB -0.544 29.150 29.700 -0.010 0.000 0.757 32 E HN 0.553 nan 8.360 nan 0.000 0.448 33 L N 0.788 121.970 121.223 -0.067 0.000 2.043 33 L HA -0.240 4.101 4.340 0.001 0.000 0.212 33 L C 2.611 179.403 176.870 -0.131 0.000 1.075 33 L CA 1.282 56.048 54.840 -0.123 0.000 0.752 33 L CB -0.435 41.573 42.059 -0.085 0.000 0.891 33 L HN 0.058 nan 8.230 nan 0.000 0.432 34 K N 0.431 120.774 120.400 -0.094 0.000 2.057 34 K HA -0.194 4.126 4.320 0.001 0.000 0.207 34 K C 2.224 178.776 176.600 -0.080 0.000 1.049 34 K CA 1.405 57.637 56.287 -0.091 0.000 0.931 34 K CB -0.206 32.252 32.500 -0.070 0.000 0.714 34 K HN 0.039 nan 8.250 nan 0.000 0.440 35 R N -0.072 120.385 120.500 -0.072 0.000 2.081 35 R HA -0.036 4.304 4.340 0.001 0.000 0.235 35 R C 0.540 176.799 176.300 -0.069 0.000 1.131 35 R CA 0.847 56.912 56.100 -0.058 0.000 0.960 35 R CB -0.279 29.992 30.300 -0.049 0.000 0.856 35 R HN 0.128 nan 8.270 nan 0.000 0.436 39 N N 0.648 119.414 118.700 0.110 0.000 2.461 39 N HA 0.178 4.918 4.740 0.001 0.000 0.188 39 N C 0.543 176.128 175.510 0.124 0.000 1.134 39 N CA 0.135 53.303 53.050 0.197 0.000 0.878 39 N CB 1.072 39.773 38.487 0.357 0.000 0.972 39 N HN 0.365 nan 8.380 nan 0.000 0.456 40 I N 0.722 121.160 120.570 -0.220 0.000 2.646 40 I HA 0.162 4.332 4.170 0.001 0.000 0.299 40 I C 0.229 176.133 176.117 -0.355 0.000 1.036 40 I CA -0.699 60.216 61.300 -0.641 0.000 1.074 40 I CB 1.716 38.877 38.000 -1.398 0.000 1.258 40 I HN -0.060 nan 8.210 nan 0.000 0.430 41 T N 1.993 116.360 114.554 -0.312 0.000 2.828 41 T HA 0.133 4.484 4.350 0.001 0.000 0.290 41 T C 0.649 175.228 174.700 -0.201 0.000 1.019 41 T CA -0.202 61.785 62.100 -0.189 0.000 1.031 41 T CB 1.527 70.318 68.868 -0.129 0.000 1.001 41 T HN 0.689 nan 8.240 nan 0.000 0.531 42 Q N 1.064 120.784 119.800 -0.133 0.000 2.124 42 Q HA -0.039 4.302 4.340 0.001 0.000 0.202 42 Q C 1.055 176.987 176.000 -0.114 0.000 0.977 42 Q CA 1.392 57.126 55.803 -0.116 0.000 0.850 42 Q CB -0.328 28.366 28.738 -0.072 0.000 0.901 42 Q HN 0.838 nan 8.270 nan 0.000 0.429 46 T N 0.049 114.516 114.554 -0.145 0.000 2.746 46 T HA -0.181 4.170 4.350 0.001 0.000 0.267 46 T C 1.474 176.129 174.700 -0.075 0.000 1.039 46 T CA 1.999 64.040 62.100 -0.097 0.000 1.142 46 T CB -0.088 68.752 68.868 -0.047 0.000 0.866 46 T HN 0.402 nan 8.240 nan 0.000 0.444 47 Q N 0.988 120.745 119.800 -0.071 0.000 2.084 47 Q HA -0.110 4.230 4.340 0.001 0.000 0.202 47 Q C 2.367 178.345 176.000 -0.038 0.000 0.978 47 Q CA 1.554 57.332 55.803 -0.042 0.000 0.844 47 Q CB -0.342 28.374 28.738 -0.037 0.000 0.898 47 Q HN 0.364 nan 8.270 nan 0.000 0.426 48 Q N -0.154 119.609 119.800 -0.062 0.000 2.084 48 Q HA -0.084 4.256 4.340 0.001 0.000 0.202 48 Q C 2.286 178.255 176.000 -0.051 0.000 0.978 48 Q CA 1.247 57.029 55.803 -0.035 0.000 0.844 48 Q CB -0.329 28.388 28.738 -0.035 0.000 0.898 48 Q HN 0.439 nan 8.270 nan 0.000 0.426 49 L N 0.156 121.308 121.223 -0.118 0.000 2.046 49 L HA -0.171 4.169 4.340 0.001 0.000 0.208 49 L C 2.633 179.485 176.870 -0.030 0.000 1.077 49 L CA 1.172 55.915 54.840 -0.163 0.000 0.747 49 L CB -0.354 41.457 42.059 -0.413 0.000 0.896 49 L HN 0.162 nan 8.230 nan 0.000 0.432 50 R N -0.026 120.471 120.500 -0.005 0.000 2.096 50 R HA -0.167 4.173 4.340 0.001 0.000 0.235 50 R C 2.176 178.498 176.300 0.035 0.000 1.127 50 R CA 1.404 57.526 56.100 0.037 0.000 0.968 50 R CB -0.243 30.073 30.300 0.027 0.000 0.861 50 R HN 0.466 nan 8.270 nan 0.000 0.440 51 E N 0.602 120.815 120.200 0.022 0.000 2.072 51 E HA -0.136 4.214 4.350 0.001 0.000 0.191 51 E C 2.058 178.682 176.600 0.040 0.000 0.985 51 E CA 0.854 57.272 56.400 0.029 0.000 0.801 51 E CB -0.021 29.694 29.700 0.025 0.000 0.750 51 E HN 0.262 nan 8.360 nan 0.000 0.452 52 L N 0.911 122.155 121.223 0.036 0.000 2.083 52 L HA -0.198 4.142 4.340 0.001 0.000 0.209 52 L C 2.650 179.564 176.870 0.073 0.000 1.083 52 L CA 1.175 56.044 54.840 0.049 0.000 0.752 52 L CB -0.302 41.777 42.059 0.034 0.000 0.899 52 L HN 0.206 nan 8.230 nan 0.000 0.433 53 E N 0.352 120.601 120.200 0.081 0.000 2.051 53 E HA -0.247 4.104 4.350 0.001 0.000 0.192 53 E C 2.230 178.874 176.600 0.074 0.000 0.991 53 E CA 1.182 57.640 56.400 0.097 0.000 0.799 53 E CB -0.007 29.762 29.700 0.116 0.000 0.748 53 E HN 0.444 nan 8.360 nan 0.000 0.449 54 A N 1.265 124.121 122.820 0.060 0.000 1.940 54 A HA -0.200 4.120 4.320 0.001 0.000 0.219 54 A C 1.687 179.301 177.584 0.050 0.000 1.176 54 A CA 1.865 53.930 52.037 0.046 0.000 0.631 54 A CB -0.381 18.641 19.000 0.037 0.000 0.814 54 A HN 0.283 nan 8.150 nan 0.000 0.446 55 D N -1.177 119.264 120.400 0.068 0.000 2.349 55 D HA 0.223 4.864 4.640 0.001 0.000 0.224 55 D C 1.351 177.736 176.300 0.141 0.000 1.029 55 D CA 0.986 55.041 54.000 0.091 0.000 0.879 55 D CB -0.103 40.756 40.800 0.098 0.000 0.906 55 D HN 0.606 nan 8.370 nan 0.000 0.528 56 G N 0.769 109.642 108.800 0.121 0.000 2.168 56 G HA2 -0.329 3.631 3.960 0.001 0.000 0.257 56 G HA3 -0.329 3.631 3.960 0.001 0.000 0.257 56 G C 1.214 176.271 174.900 0.261 0.000 0.997 56 G CA 0.508 45.700 45.100 0.155 0.000 0.708 56 G HN 0.355 nan 8.290 nan 0.000 0.520 57 V N 0.312 120.342 119.914 0.192 0.000 2.788 57 V HA 0.275 4.395 4.120 0.001 0.000 0.251 57 V C 1.447 177.592 176.094 0.085 0.000 1.068 57 V CA 1.890 64.259 62.300 0.114 0.000 1.090 57 V CB -0.344 31.505 31.823 0.042 0.000 0.710 57 V HN 0.780 nan 8.190 nan 0.000 0.467 58 I N -3.241 117.392 120.570 0.105 0.000 2.969 58 I HA 0.626 4.797 4.170 0.001 0.000 0.307 58 I C -1.242 174.950 176.117 0.126 0.000 1.149 58 I CA -0.929 60.440 61.300 0.115 0.000 1.008 58 I CB 2.345 40.429 38.000 0.140 0.000 1.232 58 I HN -0.172 nan 8.210 nan 0.000 0.435 59 N N 2.708 121.478 118.700 0.116 0.000 2.417 59 N HA 0.458 5.198 4.740 0.001 0.000 0.300 59 N C -1.283 174.262 175.510 0.059 0.000 1.102 59 N CA -0.637 52.458 53.050 0.076 0.000 0.886 59 N CB 2.383 40.894 38.487 0.040 0.000 1.203 59 N HN 0.606 nan 8.380 nan 0.000 0.496 60 R N 1.921 122.416 120.500 -0.009 0.000 2.343 60 R HA 0.494 4.834 4.340 0.001 0.000 0.320 60 R C -0.965 175.228 176.300 -0.178 0.000 0.956 60 R CA -0.430 55.569 56.100 -0.167 0.000 0.836 60 R CB 0.428 30.686 30.300 -0.071 0.000 1.151 60 R HN 0.550 nan 8.270 nan 0.000 0.450 61 I N 5.452 125.881 120.570 -0.235 0.000 2.328 61 I HA 0.246 4.416 4.170 0.001 0.000 0.287 61 I C -0.547 175.475 176.117 -0.158 0.000 1.012 61 I CA -1.021 60.168 61.300 -0.185 0.000 1.195 61 I CB 1.918 39.837 38.000 -0.136 0.000 1.350 61 I HN 0.296 nan 8.210 nan 0.000 0.464 62 V N 7.118 126.930 119.914 -0.171 0.000 2.350 62 V HA 0.227 4.347 4.120 0.001 0.000 0.276 62 V C -0.706 175.320 176.094 -0.115 0.000 1.028 62 V CA -0.584 61.669 62.300 -0.079 0.000 0.860 62 V CB 0.551 32.337 31.823 -0.062 0.000 0.990 62 V HN 0.391 nan 8.190 nan 0.000 0.453 63 Y N 3.107 123.375 120.300 -0.055 0.000 2.518 63 Y HA 0.316 4.866 4.550 0.000 0.000 0.344 63 Y C 0.967 176.850 175.900 -0.029 0.000 0.982 63 Y CA -0.934 57.144 58.100 -0.037 0.000 1.234 63 Y CB 0.186 38.626 38.460 -0.034 0.000 1.114 63 Y HN 0.611 nan 8.280 nan 0.000 0.515 64 N N 3.052 121.797 118.700 0.074 0.000 3.105 64 N HA 0.013 4.754 4.740 0.001 0.000 0.309 64 N C -0.158 175.385 175.510 0.055 0.000 1.291 64 N CA -0.000 53.078 53.050 0.047 0.000 1.153 64 N CB -0.077 38.417 38.487 0.013 0.000 1.447 64 N HN 0.641 nan 8.380 nan 0.000 0.555 70 V N 3.177 123.111 119.914 0.033 0.000 2.623 70 V HA 0.399 4.519 4.120 0.001 0.000 0.304 70 V C -0.817 175.224 176.094 -0.089 0.000 1.054 70 V CA -0.790 61.502 62.300 -0.014 0.000 0.882 70 V CB 1.801 33.576 31.823 -0.079 0.000 1.002 70 V HN 0.763 nan 8.190 nan 0.000 0.424 71 E N 2.990 123.131 120.200 -0.099 0.000 2.212 71 E HA 0.646 4.996 4.350 0.001 0.000 0.270 71 E C -1.774 174.627 176.600 -0.333 0.000 0.956 71 E CA -0.718 55.637 56.400 -0.074 0.000 0.825 71 E CB 2.546 32.307 29.700 0.102 0.000 1.167 71 E HN 0.614 nan 8.360 nan 0.000 0.400 72 Y N 0.604 120.944 120.300 0.066 0.000 2.446 72 Y HA 0.326 4.876 4.550 0.000 0.000 0.345 72 Y C -0.017 175.914 175.900 0.053 0.000 0.984 72 Y CA -0.693 57.439 58.100 0.053 0.000 1.058 72 Y CB 2.013 40.498 38.460 0.042 0.000 1.220 72 Y HN 0.471 nan 8.280 nan 0.000 0.455 73 E N 2.624 122.929 120.200 0.176 0.000 2.331 73 E HA 0.379 4.729 4.350 0.001 0.000 0.275 73 E C -1.953 174.707 176.600 0.101 0.000 0.895 73 E CA -1.131 55.339 56.400 0.116 0.000 0.753 73 E CB 1.987 31.732 29.700 0.075 0.000 1.216 73 E HN 0.618 nan 8.360 nan 0.000 0.434 74 L N 3.780 125.047 121.223 0.073 0.000 2.477 74 L HA 0.156 4.496 4.340 0.001 0.000 0.272 74 L C 0.075 176.974 176.870 0.047 0.000 1.157 74 L CA 0.525 55.394 54.840 0.049 0.000 0.889 74 L CB 0.640 42.708 42.059 0.016 0.000 1.158 74 L HN 0.637 nan 8.230 nan 0.000 0.473 75 S N 2.779 118.514 115.700 0.059 0.000 2.617 75 S HA 0.170 4.640 4.470 0.001 0.000 0.259 75 S C 0.950 175.588 174.600 0.064 0.000 1.301 75 S CA -0.132 58.111 58.200 0.071 0.000 0.984 75 S CB 0.512 63.777 63.200 0.108 0.000 0.954 75 S HN 0.748 nan 8.310 nan 0.000 0.572 76 E N -0.259 119.987 120.200 0.077 0.000 2.058 76 E HA -0.173 4.177 4.350 0.001 0.000 0.194 76 E C 1.688 178.349 176.600 0.102 0.000 0.997 76 E CA 1.555 57.999 56.400 0.073 0.000 0.801 76 E CB -0.361 29.383 29.700 0.073 0.000 0.746 76 E HN 0.798 nan 8.360 nan 0.000 0.450 77 Y N 1.041 121.345 120.300 0.007 0.000 2.224 77 Y HA -0.122 4.429 4.550 0.000 0.000 0.289 77 Y C 2.209 178.113 175.900 0.006 0.000 1.146 77 Y CA 1.633 59.737 58.100 0.006 0.000 1.182 77 Y CB -0.707 37.758 38.460 0.007 0.000 0.983 77 Y HN -0.019 nan 8.280 nan 0.000 0.524 78 G N 0.470 109.206 108.800 -0.106 0.000 2.448 78 G HA2 -0.223 3.737 3.960 0.001 0.000 0.219 78 G HA3 -0.223 3.737 3.960 0.001 0.000 0.219 78 G C 1.755 176.557 174.900 -0.163 0.000 1.127 78 G CA 0.501 45.490 45.100 -0.185 0.000 0.766 78 G HN 0.247 nan 8.290 nan 0.000 0.552 79 R N 1.154 121.597 120.500 -0.096 0.000 2.193 79 R HA -0.080 4.261 4.340 0.001 0.000 0.229 79 R C 2.830 179.073 176.300 -0.095 0.000 1.110 79 R CA 1.329 57.385 56.100 -0.074 0.000 0.988 79 R CB -0.747 29.533 30.300 -0.033 0.000 0.871 79 R HN 0.561 nan 8.270 nan 0.000 0.458 80 S N 0.198 115.812 115.700 -0.143 0.000 2.547 80 S HA -0.021 4.450 4.470 0.001 0.000 0.235 80 S C 1.829 176.344 174.600 -0.142 0.000 0.980 80 S CA 0.593 58.712 58.200 -0.134 0.000 0.941 80 S CB -0.246 62.854 63.200 -0.166 0.000 0.763 80 S HN 0.256 nan 8.310 nan 0.000 0.532 81 L N 0.582 121.709 121.223 -0.159 0.000 2.567 81 L HA 0.220 4.561 4.340 0.001 0.000 0.225 81 L C 2.352 179.171 176.870 -0.085 0.000 1.119 81 L CA 0.249 55.014 54.840 -0.126 0.000 0.871 81 L CB -0.262 41.715 42.059 -0.138 0.000 1.036 81 L HN 0.319 nan 8.230 nan 0.000 0.459 82 E N 0.554 120.708 120.200 -0.077 0.000 2.118 82 E HA -0.193 4.158 4.350 0.001 0.000 0.195 82 E C 2.210 178.784 176.600 -0.043 0.000 0.992 82 E CA 1.187 57.550 56.400 -0.061 0.000 0.804 82 E CB -0.197 29.468 29.700 -0.059 0.000 0.741 82 E HN 0.574 nan 8.360 nan 0.000 0.458 83 G N 1.565 110.342 108.800 -0.039 0.000 2.433 83 G HA2 -0.251 3.709 3.960 0.001 0.000 0.216 83 G HA3 -0.251 3.709 3.960 0.001 0.000 0.216 83 G C 1.618 176.504 174.900 -0.023 0.000 1.186 83 G CA 0.702 45.788 45.100 -0.025 0.000 0.779 83 G HN 0.122 nan 8.290 nan 0.000 0.543 84 I N 0.375 120.923 120.570 -0.035 0.000 2.226 84 I HA -0.125 4.045 4.170 0.001 0.000 0.245 84 I C 2.729 178.827 176.117 -0.031 0.000 1.100 84 I CA 0.549 61.827 61.300 -0.036 0.000 1.374 84 I CB -0.194 37.775 38.000 -0.051 0.000 1.057 84 I HN 0.123 nan 8.210 nan 0.000 0.413 85 L N 0.008 121.209 121.223 -0.037 0.000 2.042 85 L HA -0.199 4.141 4.340 0.001 0.000 0.210 85 L C 1.039 177.903 176.870 -0.011 0.000 1.076 85 L CA 0.996 55.817 54.840 -0.032 0.000 0.749 85 L CB -0.649 41.383 42.059 -0.045 0.000 0.893 85 L HN 0.264 nan 8.230 nan 0.000 0.432 91 W N 1.759 123.059 121.300 -0.000 0.000 2.388 91 W HA 0.118 4.779 4.660 0.000 0.000 0.294 91 W C 2.088 178.623 176.519 0.027 0.000 1.212 91 W CA 2.739 60.087 57.345 0.005 0.000 1.271 91 W CB -0.053 29.396 29.460 -0.019 0.000 1.126 91 W HN 0.352 nan 8.180 nan 0.000 0.535 92 G N -0.146 108.805 108.800 0.252 0.000 2.422 92 G HA2 -0.173 3.787 3.960 0.001 0.000 0.218 92 G HA3 -0.173 3.787 3.960 0.001 0.000 0.218 92 G C 1.562 176.481 174.900 0.031 0.000 1.140 92 G CA 1.051 46.255 45.100 0.174 0.000 0.775 92 G HN 0.394 nan 8.290 nan 0.000 0.545 93 A N 1.359 124.178 122.820 -0.001 0.000 1.877 93 A HA -0.122 4.198 4.320 0.001 0.000 0.216 93 A C 2.143 179.669 177.584 -0.096 0.000 1.186 93 A CA 2.085 54.102 52.037 -0.033 0.000 0.620 93 A CB -0.636 18.352 19.000 -0.020 0.000 0.822 93 A HN 0.456 nan 8.150 nan 0.000 0.443 94 N N -1.245 117.355 118.700 -0.167 0.000 2.188 94 N HA -0.208 4.532 4.740 0.001 0.000 0.184 94 N C 1.662 177.000 175.510 -0.286 0.000 1.018 94 N CA 1.879 54.790 53.050 -0.232 0.000 0.858 94 N CB -0.383 37.921 38.487 -0.304 0.000 0.989 94 N HN 0.640 nan 8.380 nan 0.000 0.426 95 H N -0.053 118.721 119.070 -0.494 0.000 2.387 95 H HA 0.072 4.629 4.556 0.000 0.000 0.299 95 H C 1.845 177.045 175.328 -0.213 0.000 1.090 95 H CA 1.688 57.463 56.048 -0.455 0.000 1.332 95 H CB -0.232 29.212 29.762 -0.531 0.000 1.386 95 H HN 0.276 nan 8.280 nan 0.000 0.516 96 I N 0.108 120.590 120.570 -0.146 0.000 2.361 96 I HA -0.259 3.911 4.170 0.001 0.000 0.251 96 I C 1.560 177.583 176.117 -0.158 0.000 1.133 96 I CA 1.036 62.260 61.300 -0.126 0.000 1.413 96 I CB -0.193 37.779 38.000 -0.047 0.000 1.073 96 I HN 0.340 nan 8.210 nan 0.000 0.424 97 N N 0.432 119.036 118.700 -0.161 0.000 2.446 97 N HA -0.014 4.726 4.740 0.001 0.000 0.179 97 N C 1.033 176.447 175.510 -0.161 0.000 1.054 97 N CA 0.351 53.320 53.050 -0.136 0.000 0.905 97 N CB -0.016 38.404 38.487 -0.113 0.000 0.973 97 N HN 0.308 nan 8.380 nan 0.000 0.448 98 R N 0.000 120.358 120.500 -0.237 0.000 2.786 98 R HA 0.000 4.340 4.340 0.001 0.000 0.208 98 R CA 0.000 55.960 56.100 -0.233 0.000 0.921 98 R CB 0.000 30.123 30.300 -0.295 0.000 0.687 98 R HN 0.000 nan 8.270 nan 0.000 0.535