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 1cyo_1_A DATA FIRST_RESID 1 DATA SEQUENCE SKAVKYYTLE EIQKHNNSKS TWLILHYKVY DLTKFLEEHP GGEEVLREQA DATA SEQUENCE GGDATENFED VGHSTDAREL SKTFIIGELH PDDRSKIT 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.568 174.600 -0.053 0.000 1.055 1 S CA 0.000 58.175 58.200 -0.042 0.000 1.107 1 S CB 0.000 63.177 63.200 -0.038 0.000 0.593 2 K N 1.565 121.933 120.400 -0.053 0.000 2.380 2 K HA 0.471 4.792 4.320 0.003 0.000 0.198 2 K C 0.828 177.383 176.600 -0.075 0.000 1.070 2 K CA 0.351 56.601 56.287 -0.061 0.000 1.040 2 K CB 0.605 33.075 32.500 -0.050 0.000 0.903 2 K HN 0.486 nan 8.250 nan 0.000 0.549 3 A N 1.192 123.968 122.820 -0.073 0.000 2.498 3 A HA 0.183 4.505 4.320 0.003 0.000 0.239 3 A C 0.194 177.694 177.584 -0.140 0.000 1.068 3 A CA -0.261 51.724 52.037 -0.087 0.000 0.766 3 A CB 0.225 19.185 19.000 -0.067 0.000 1.003 3 A HN 0.010 nan 8.150 nan 0.000 0.497 4 V N 2.346 122.145 119.914 -0.191 0.000 2.872 4 V HA 0.089 4.210 4.120 0.003 0.000 0.307 4 V C 0.481 176.314 176.094 -0.435 0.000 1.072 4 V CA 0.494 62.580 62.300 -0.357 0.000 1.148 4 V CB 0.487 31.997 31.823 -0.522 0.000 0.954 4 V HN 0.843 nan 8.190 nan 0.000 0.490 5 K N 3.820 123.941 120.400 -0.465 0.000 2.358 5 K HA 0.532 4.853 4.320 0.003 0.000 0.260 5 K C -1.504 174.798 176.600 -0.498 0.000 0.956 5 K CA -0.378 55.662 56.287 -0.412 0.000 0.834 5 K CB 1.380 33.722 32.500 -0.263 0.000 1.102 5 K HN 0.520 nan 8.250 nan 0.000 0.431 6 Y N 1.776 121.947 120.300 -0.215 0.000 2.342 6 Y HA 0.349 4.901 4.550 0.003 0.000 0.334 6 Y C -0.488 175.274 175.900 -0.230 0.000 1.067 6 Y CA -0.571 57.466 58.100 -0.106 0.000 1.128 6 Y CB 0.937 39.370 38.460 -0.045 0.000 1.200 6 Y HN 0.412 nan 8.280 nan 0.000 0.464 7 Y N 0.213 120.651 120.300 0.229 0.000 2.429 7 Y HA 0.443 4.995 4.550 0.003 0.000 0.342 7 Y C 0.438 176.471 175.900 0.222 0.000 1.004 7 Y CA -1.421 56.801 58.100 0.204 0.000 1.075 7 Y CB 1.744 40.302 38.460 0.164 0.000 1.214 7 Y HN 0.595 nan 8.280 nan 0.000 0.455 8 T N -0.435 114.296 114.554 0.296 0.000 2.882 8 T HA 0.164 4.516 4.350 0.003 0.000 0.287 8 T C 0.934 175.758 174.700 0.207 0.000 1.014 8 T CA -0.728 61.475 62.100 0.171 0.000 1.049 8 T CB 1.023 69.904 68.868 0.022 0.000 1.001 8 T HN 0.639 nan 8.240 nan 0.000 0.525 9 L N 0.890 122.203 121.223 0.150 0.000 2.079 9 L HA -0.035 4.307 4.340 0.003 0.000 0.210 9 L C 2.651 179.593 176.870 0.119 0.000 1.081 9 L CA 2.081 57.005 54.840 0.141 0.000 0.752 9 L CB -1.095 41.027 42.059 0.105 0.000 0.896 9 L HN 1.005 nan 8.230 nan 0.000 0.433 10 E N -0.762 119.488 120.200 0.084 0.000 2.097 10 E HA -0.330 4.022 4.350 0.003 0.000 0.196 10 E C 2.042 178.693 176.600 0.086 0.000 1.000 10 E CA 1.587 58.024 56.400 0.061 0.000 0.804 10 E CB -0.080 29.638 29.700 0.031 0.000 0.740 10 E HN 0.611 nan 8.360 nan 0.000 0.454 11 E N 0.635 120.922 120.200 0.145 0.000 2.072 11 E HA -0.117 4.235 4.350 0.003 0.000 0.190 11 E C 1.987 178.732 176.600 0.242 0.000 0.982 11 E CA 1.215 57.735 56.400 0.200 0.000 0.803 11 E CB -0.283 29.601 29.700 0.306 0.000 0.755 11 E HN 0.421 nan 8.360 nan 0.000 0.453 12 I N 0.775 121.522 120.570 0.296 0.000 2.264 12 I HA -0.310 3.862 4.170 0.003 0.000 0.248 12 I C 2.327 178.544 176.117 0.167 0.000 1.111 12 I CA 1.336 62.828 61.300 0.320 0.000 1.382 12 I CB -0.312 37.879 38.000 0.318 0.000 1.060 12 I HN 0.221 nan 8.210 nan 0.000 0.418 13 Q N 0.584 120.445 119.800 0.101 0.000 2.364 13 Q HA -0.193 4.149 4.340 0.003 0.000 0.209 13 Q C 1.849 177.820 176.000 -0.048 0.000 0.977 13 Q CA 1.038 56.861 55.803 0.033 0.000 0.885 13 Q CB -0.052 28.703 28.738 0.029 0.000 0.941 13 Q HN 0.512 nan 8.270 nan 0.000 0.464 14 K N -0.298 120.034 120.400 -0.113 0.000 2.418 14 K HA 0.009 4.331 4.320 0.003 0.000 0.195 14 K C 0.176 176.451 176.600 -0.542 0.000 1.035 14 K CA 0.349 56.459 56.287 -0.296 0.000 1.003 14 K CB 0.342 32.632 32.500 -0.350 0.000 0.793 14 K HN 0.240 nan 8.250 nan 0.000 0.494 15 H N 1.455 120.300 119.070 -0.375 0.000 2.702 15 H HA 0.105 4.662 4.556 0.003 0.000 0.252 15 H C -0.033 175.141 175.328 -0.257 0.000 1.493 15 H CA 0.052 55.789 56.048 -0.518 0.000 1.273 15 H CB -0.202 28.805 29.762 -1.259 0.000 1.537 15 H HN 0.414 nan 8.280 nan 0.000 0.547 16 N N 1.294 119.904 118.700 -0.151 0.000 2.194 16 N HA -0.045 4.697 4.740 0.003 0.000 0.231 16 N C -0.344 175.137 175.510 -0.048 0.000 1.247 16 N CA -0.463 52.545 53.050 -0.069 0.000 0.884 16 N CB 0.652 39.097 38.487 -0.071 0.000 1.146 16 N HN 0.339 nan 8.380 nan 0.000 0.516 17 N N -0.551 118.117 118.700 -0.053 0.000 2.902 17 N HA 0.140 4.882 4.740 0.003 0.000 0.268 17 N C 0.424 175.929 175.510 -0.009 0.000 1.450 17 N CA -0.476 52.556 53.050 -0.031 0.000 0.819 17 N CB 1.011 39.472 38.487 -0.043 0.000 1.540 17 N HN -0.074 nan 8.380 nan 0.000 0.545 18 S N -0.883 114.816 115.700 -0.002 0.000 2.469 18 S HA -0.123 4.349 4.470 0.003 0.000 0.238 18 S C 0.943 175.558 174.600 0.025 0.000 0.998 18 S CA 0.608 58.815 58.200 0.012 0.000 0.957 18 S CB -0.496 62.708 63.200 0.006 0.000 0.764 18 S HN 0.592 nan 8.310 nan 0.000 0.514 19 K N 0.747 121.157 120.400 0.016 0.000 2.228 19 K HA 0.177 4.499 4.320 0.003 0.000 0.202 19 K C 0.459 177.096 176.600 0.061 0.000 1.051 19 K CA 0.661 56.967 56.287 0.030 0.000 0.960 19 K CB 0.020 32.525 32.500 0.009 0.000 0.743 19 K HN 0.310 nan 8.250 nan 0.000 0.458 20 S N 1.011 116.741 115.700 0.050 0.000 2.417 20 S HA 0.116 4.588 4.470 0.003 0.000 0.189 20 S C -1.325 173.309 174.600 0.057 0.000 1.005 20 S CA -0.495 57.763 58.200 0.097 0.000 1.116 20 S CB 0.924 64.172 63.200 0.080 0.000 1.343 20 S HN -0.008 nan 8.310 nan 0.000 0.406 21 T N 4.759 119.410 114.554 0.162 0.000 2.801 21 T HA 0.443 4.795 4.350 0.003 0.000 0.306 21 T C -0.969 173.947 174.700 0.361 0.000 1.020 21 T CA -0.172 62.024 62.100 0.160 0.000 0.948 21 T CB 0.048 68.974 68.868 0.097 0.000 0.962 21 T HN 0.478 nan 8.240 nan 0.000 0.465 22 W N 4.434 125.762 121.300 0.046 0.000 2.578 22 W HA 0.750 5.411 4.660 0.002 0.000 0.346 22 W C -0.483 176.040 176.519 0.007 0.000 1.075 22 W CA -1.513 55.830 57.345 -0.004 0.000 1.233 22 W CB 0.738 30.157 29.460 -0.069 0.000 1.358 22 W HN 0.467 nan 8.180 nan 0.000 0.574 23 L N 0.072 121.438 121.223 0.238 0.000 2.491 23 L HA 0.723 5.065 4.340 0.003 0.000 0.254 23 L C -1.148 175.807 176.870 0.141 0.000 1.048 23 L CA -1.467 53.462 54.840 0.148 0.000 0.855 23 L CB 1.164 43.261 42.059 0.064 0.000 1.466 23 L HN 0.273 nan 8.230 nan 0.000 0.409 24 I N 1.573 122.202 120.570 0.098 0.000 2.377 24 I HA 0.590 4.762 4.170 0.003 0.000 0.293 24 I C -0.954 175.169 176.117 0.010 0.000 0.987 24 I CA -0.458 60.904 61.300 0.104 0.000 1.185 24 I CB 1.654 39.717 38.000 0.105 0.000 1.341 24 I HN 0.397 nan 8.210 nan 0.000 0.455 25 L N 5.949 127.201 121.223 0.049 0.000 2.406 25 L HA 0.460 4.801 4.340 0.003 0.000 0.272 25 L C -0.290 176.554 176.870 -0.043 0.000 0.980 25 L CA -0.824 53.896 54.840 -0.199 0.000 0.831 25 L CB 1.165 42.934 42.059 -0.483 0.000 1.253 25 L HN 0.655 nan 8.230 nan 0.000 0.406 26 H N 3.894 122.881 119.070 -0.140 0.000 2.626 26 H HA -0.236 4.321 4.556 0.003 0.000 0.317 26 H C -0.192 175.052 175.328 -0.141 0.000 1.140 26 H CA 0.872 56.776 56.048 -0.240 0.000 1.134 26 H CB -1.319 28.355 29.762 -0.147 0.000 1.486 26 H HN 0.832 nan 8.280 nan 0.000 0.417 27 Y N -3.403 116.967 120.300 0.117 0.000 4.929 27 Y HA -0.283 4.269 4.550 0.003 0.000 0.253 27 Y C 0.907 176.845 175.900 0.063 0.000 0.946 27 Y CA 1.194 59.349 58.100 0.092 0.000 1.905 27 Y CB -1.713 36.801 38.460 0.091 0.000 1.400 27 Y HN 0.373 nan 8.280 nan 0.000 0.531 28 K N 0.407 120.912 120.400 0.175 0.000 2.138 28 K HA 0.698 5.019 4.320 0.003 0.000 0.263 28 K C -0.194 176.340 176.600 -0.110 0.000 0.965 28 K CA -0.799 55.476 56.287 -0.020 0.000 0.868 28 K CB 2.337 34.771 32.500 -0.110 0.000 1.083 28 K HN -0.152 nan 8.250 nan 0.000 0.443 29 V N 3.611 123.325 119.914 -0.334 0.000 2.427 29 V HA 0.314 4.435 4.120 0.003 0.000 0.286 29 V C -1.060 174.633 176.094 -0.669 0.000 1.034 29 V CA -0.743 61.333 62.300 -0.373 0.000 0.893 29 V CB 0.334 31.858 31.823 -0.497 0.000 0.982 29 V HN 0.567 nan 8.190 nan 0.000 0.452 30 Y N 1.618 121.732 120.300 -0.310 0.000 2.409 30 Y HA 0.480 5.032 4.550 0.003 0.000 0.343 30 Y C -0.004 175.713 175.900 -0.305 0.000 0.973 30 Y CA -1.218 56.724 58.100 -0.263 0.000 1.064 30 Y CB 1.616 39.986 38.460 -0.149 0.000 1.207 30 Y HN 0.570 nan 8.280 nan 0.000 0.452 31 D N 3.681 123.981 120.400 -0.167 0.000 2.443 31 D HA 0.234 4.876 4.640 0.003 0.000 0.221 31 D C -0.123 176.241 176.300 0.106 0.000 1.097 31 D CA 0.002 53.966 54.000 -0.060 0.000 0.865 31 D CB 0.709 41.418 40.800 -0.151 0.000 1.034 31 D HN 0.662 nan 8.370 nan 0.000 0.511 32 L N 3.076 124.347 121.223 0.081 0.000 2.685 32 L HA 0.065 4.407 4.340 0.003 0.000 0.233 32 L C 1.863 178.722 176.870 -0.018 0.000 1.173 32 L CA -0.071 54.714 54.840 -0.091 0.000 0.961 32 L CB -0.045 41.975 42.059 -0.064 0.000 1.217 32 L HN 0.300 nan 8.230 nan 0.000 0.478 33 T N -0.099 114.508 114.554 0.089 0.000 2.699 33 T HA -0.220 4.132 4.350 0.003 0.000 0.268 33 T C 1.761 176.503 174.700 0.071 0.000 1.036 33 T CA 1.541 63.699 62.100 0.096 0.000 1.147 33 T CB -0.048 68.908 68.868 0.146 0.000 0.862 33 T HN 0.320 nan 8.240 nan 0.000 0.446 34 K N -0.443 120.020 120.400 0.104 0.000 2.404 34 K HA 0.193 4.515 4.320 0.003 0.000 0.194 34 K C 1.139 177.822 176.600 0.138 0.000 1.023 34 K CA -0.006 56.367 56.287 0.143 0.000 1.094 34 K CB 0.098 32.740 32.500 0.236 0.000 0.841 34 K HN 0.265 nan 8.250 nan 0.000 0.523 35 F N 0.769 120.570 119.950 -0.249 0.000 2.717 35 F HA 0.180 4.709 4.527 0.003 0.000 0.295 35 F C 1.256 176.958 175.800 -0.163 0.000 1.117 35 F CA 0.009 57.787 58.000 -0.370 0.000 1.361 35 F CB 0.159 38.511 39.000 -1.081 0.000 1.112 35 F HN -0.157 nan 8.300 nan 0.000 0.594 36 L N 0.131 121.238 121.223 -0.193 0.000 2.013 36 L HA -0.254 4.088 4.340 0.003 0.000 0.212 36 L C 2.002 178.749 176.870 -0.205 0.000 1.073 36 L CA 1.947 56.670 54.840 -0.195 0.000 0.753 36 L CB -0.706 41.308 42.059 -0.075 0.000 0.890 36 L HN 0.139 nan 8.230 nan 0.000 0.432 37 E N -0.652 119.463 120.200 -0.143 0.000 2.427 37 E HA -0.116 4.236 4.350 0.003 0.000 0.196 37 E C 1.647 178.166 176.600 -0.136 0.000 1.028 37 E CA 0.293 56.631 56.400 -0.104 0.000 0.864 37 E CB 0.243 29.916 29.700 -0.045 0.000 0.813 37 E HN 0.445 nan 8.360 nan 0.000 0.514 38 E N -0.158 119.899 120.200 -0.238 0.000 2.415 38 E HA -0.019 4.332 4.350 0.003 0.000 0.197 38 E C 0.485 176.881 176.600 -0.340 0.000 1.007 38 E CA 0.113 56.391 56.400 -0.203 0.000 0.890 38 E CB -0.156 29.530 29.700 -0.024 0.000 0.891 38 E HN 0.350 nan 8.360 nan 0.000 0.496 39 H N 2.888 121.472 119.070 -0.810 0.000 3.004 39 H HA 0.011 4.568 4.556 0.003 0.000 0.316 39 H C -1.585 173.611 175.328 -0.219 0.000 1.014 39 H CA -1.305 54.324 56.048 -0.698 0.000 1.454 39 H CB 1.335 30.661 29.762 -0.727 0.000 1.472 39 H HN -0.212 nan 8.280 nan 0.000 0.571 40 P HA -0.058 nan 4.420 nan 0.000 0.220 40 P C 1.205 178.225 177.300 -0.468 0.000 1.148 40 P CA 1.329 64.235 63.100 -0.324 0.000 0.803 40 P CB 0.116 31.719 31.700 -0.161 0.000 0.782 41 G N -1.529 106.679 108.800 -0.987 0.000 3.088 41 G HA2 0.407 4.369 3.960 0.003 0.000 0.212 41 G HA3 0.407 4.369 3.960 0.003 0.000 0.212 41 G C 0.601 175.367 174.900 -0.224 0.000 1.173 41 G CA 0.310 45.080 45.100 -0.549 0.000 0.779 41 G HN 0.557 nan 8.290 nan 0.000 0.540 42 G N -0.234 108.449 108.800 -0.194 0.000 2.707 42 G HA2 -0.184 3.778 3.960 0.003 0.000 0.686 42 G HA3 -0.184 3.778 3.960 0.003 0.000 0.686 42 G C 0.317 175.288 174.900 0.118 0.000 1.315 42 G CA 0.226 45.318 45.100 -0.013 0.000 0.832 42 G HN 0.290 nan 8.290 nan 0.000 0.573 43 E N -0.407 119.810 120.200 0.028 0.000 2.122 43 E HA 0.004 4.356 4.350 0.003 0.000 0.190 43 E C 2.059 178.672 176.600 0.022 0.000 0.977 43 E CA 1.358 57.763 56.400 0.008 0.000 0.820 43 E CB 0.016 29.704 29.700 -0.020 0.000 0.770 43 E HN 0.580 nan 8.360 nan 0.000 0.462 44 E N 0.037 120.253 120.200 0.026 0.000 2.077 44 E HA -0.178 4.174 4.350 0.003 0.000 0.193 44 E C 2.166 178.786 176.600 0.034 0.000 0.989 44 E CA 1.794 58.207 56.400 0.022 0.000 0.800 44 E CB 0.015 29.724 29.700 0.015 0.000 0.746 44 E HN 0.342 nan 8.360 nan 0.000 0.452 45 V N -0.780 119.170 119.914 0.059 0.000 2.568 45 V HA -0.229 3.892 4.120 0.003 0.000 0.253 45 V C 2.001 178.126 176.094 0.051 0.000 1.072 45 V CA 1.463 63.806 62.300 0.070 0.000 1.084 45 V CB -0.707 31.187 31.823 0.120 0.000 0.676 45 V HN 0.189 nan 8.190 nan 0.000 0.469 46 L N -0.791 120.449 121.223 0.028 0.000 2.068 46 L HA 0.040 4.381 4.340 0.003 0.000 0.204 46 L C 3.115 179.987 176.870 0.003 0.000 1.076 46 L CA 1.125 55.955 54.840 -0.016 0.000 0.753 46 L CB -0.684 41.330 42.059 -0.075 0.000 0.910 46 L HN 0.187 nan 8.230 nan 0.000 0.439 47 R N 0.517 121.021 120.500 0.006 0.000 2.105 47 R HA -0.218 4.124 4.340 0.003 0.000 0.239 47 R C 2.044 178.352 176.300 0.012 0.000 1.135 47 R CA 1.425 57.530 56.100 0.009 0.000 0.967 47 R CB -0.610 29.693 30.300 0.005 0.000 0.861 47 R HN 0.343 nan 8.270 nan 0.000 0.442 48 E N 0.972 121.181 120.200 0.016 0.000 2.204 48 E HA -0.153 4.199 4.350 0.003 0.000 0.195 48 E C 1.334 177.945 176.600 0.020 0.000 0.990 48 E CA 1.193 57.603 56.400 0.017 0.000 0.821 48 E CB 0.129 29.841 29.700 0.021 0.000 0.750 48 E HN 0.166 nan 8.360 nan 0.000 0.477 49 Q N -0.239 119.575 119.800 0.023 0.000 2.282 49 Q HA 0.330 4.671 4.340 0.003 0.000 0.206 49 Q C -0.051 175.969 176.000 0.034 0.000 0.878 49 Q CA 0.525 56.344 55.803 0.026 0.000 0.944 49 Q CB 0.602 29.354 28.738 0.024 0.000 1.100 49 Q HN 0.282 nan 8.270 nan 0.000 0.509 50 A N 0.226 123.066 122.820 0.034 0.000 2.498 50 A HA 0.415 4.737 4.320 0.003 0.000 0.239 50 A C 1.233 178.848 177.584 0.051 0.000 1.068 50 A CA 0.988 53.056 52.037 0.052 0.000 0.766 50 A CB -0.196 18.827 19.000 0.038 0.000 1.003 50 A HN 0.508 nan 8.150 nan 0.000 0.497 51 G N 0.725 109.576 108.800 0.084 0.000 2.157 51 G HA2 0.207 4.169 3.960 0.003 0.000 0.248 51 G HA3 0.207 4.169 3.960 0.003 0.000 0.248 51 G C 0.827 175.777 174.900 0.083 0.000 0.979 51 G CA 0.627 45.773 45.100 0.076 0.000 0.650 51 G HN 2.360 nan 8.290 nan 0.000 0.529 52 G N -1.090 107.760 108.800 0.084 0.000 2.749 52 G HA2 0.561 4.523 3.960 0.003 0.000 0.300 52 G HA3 0.561 4.523 3.960 0.003 0.000 0.300 52 G C -1.557 173.383 174.900 0.066 0.000 1.352 52 G CA 0.243 45.387 45.100 0.074 0.000 0.789 52 G HN 0.466 nan 8.290 nan 0.000 0.509 53 D N -0.404 120.028 120.400 0.053 0.000 2.348 53 D HA 0.527 5.169 4.640 0.003 0.000 0.253 53 D C 0.668 176.967 176.300 -0.002 0.000 1.161 53 D CA 0.485 54.500 54.000 0.025 0.000 0.876 53 D CB 1.338 42.154 40.800 0.028 0.000 1.160 53 D HN 0.602 nan 8.370 nan 0.000 0.459 54 A N 2.960 125.758 122.820 -0.037 0.000 2.610 54 A HA 0.173 4.495 4.320 0.003 0.000 0.291 54 A C 1.601 179.147 177.584 -0.063 0.000 1.116 54 A CA -0.336 51.683 52.037 -0.031 0.000 0.963 54 A CB 0.002 18.990 19.000 -0.020 0.000 1.220 54 A HN 0.597 nan 8.150 nan 0.000 0.530 55 T N 0.576 115.045 114.554 -0.142 0.000 2.684 55 T HA -0.183 4.169 4.350 0.003 0.000 0.267 55 T C 1.666 176.316 174.700 -0.084 0.000 1.036 55 T CA 2.187 64.129 62.100 -0.264 0.000 1.148 55 T CB -0.137 68.496 68.868 -0.391 0.000 0.863 55 T HN 0.693 nan 8.240 nan 0.000 0.436 56 E N 1.129 121.310 120.200 -0.032 0.000 2.106 56 E HA -0.110 4.242 4.350 0.003 0.000 0.192 56 E C 2.189 178.828 176.600 0.065 0.000 0.984 56 E CA 1.167 57.581 56.400 0.024 0.000 0.806 56 E CB -0.236 29.474 29.700 0.016 0.000 0.750 56 E HN 0.524 nan 8.360 nan 0.000 0.458 57 N N 0.404 119.147 118.700 0.071 0.000 2.120 57 N HA -0.164 4.578 4.740 0.003 0.000 0.188 57 N C 1.488 177.105 175.510 0.178 0.000 1.024 57 N CA 0.941 54.052 53.050 0.101 0.000 0.852 57 N CB -0.283 38.259 38.487 0.091 0.000 1.003 57 N HN 0.103 nan 8.380 nan 0.000 0.424 58 F N 1.853 121.815 119.950 0.020 0.000 2.102 58 F HA -0.098 4.431 4.527 0.003 0.000 0.298 58 F C 2.107 178.029 175.800 0.202 0.000 1.105 58 F CA 1.330 59.365 58.000 0.058 0.000 1.239 58 F CB 0.052 38.955 39.000 -0.162 0.000 0.991 58 F HN -0.050 nan 8.300 nan 0.000 0.474 59 E N 0.071 120.427 120.200 0.260 0.000 2.152 59 E HA -0.157 4.194 4.350 0.003 0.000 0.192 59 E C 1.710 178.350 176.600 0.066 0.000 0.983 59 E CA 1.106 57.604 56.400 0.165 0.000 0.818 59 E CB -0.501 29.318 29.700 0.198 0.000 0.758 59 E HN 0.483 nan 8.360 nan 0.000 0.467 60 D N 0.134 120.571 120.400 0.061 0.000 2.312 60 D HA -0.090 4.552 4.640 0.003 0.000 0.211 60 D C 1.447 177.739 176.300 -0.013 0.000 0.964 60 D CA 0.527 54.542 54.000 0.026 0.000 0.877 60 D CB 0.313 41.132 40.800 0.031 0.000 0.924 60 D HN 0.136 nan 8.370 nan 0.000 0.515 61 V N -3.294 116.594 119.914 -0.043 0.000 3.043 61 V HA 0.552 4.674 4.120 0.003 0.000 0.357 61 V C 0.994 176.943 176.094 -0.242 0.000 1.372 61 V CA -0.036 62.186 62.300 -0.131 0.000 1.214 61 V CB -0.054 31.677 31.823 -0.152 0.000 1.224 61 V HN 0.093 nan 8.190 nan 0.000 0.507 62 G N 1.126 109.832 108.800 -0.156 0.000 2.366 62 G HA2 -0.301 3.661 3.960 0.003 0.000 0.299 62 G HA3 -0.301 3.661 3.960 0.003 0.000 0.299 62 G C -0.065 174.706 174.900 -0.214 0.000 1.020 62 G CA 0.783 45.796 45.100 -0.145 0.000 1.026 62 G HN 0.889 nan 8.290 nan 0.000 0.512 63 H N 0.688 119.563 119.070 -0.326 0.000 2.964 63 H HA 0.382 4.940 4.556 0.003 0.000 0.328 63 H C 1.525 176.750 175.328 -0.172 0.000 1.030 63 H CA 0.999 56.826 56.048 -0.368 0.000 1.445 63 H CB 0.707 29.903 29.762 -0.943 0.000 1.449 63 H HN 0.571 nan 8.280 nan 0.000 0.581 64 S N 1.707 117.426 115.700 0.031 0.000 2.617 64 S HA -0.000 4.472 4.470 0.003 0.000 0.259 64 S C 1.426 176.075 174.600 0.082 0.000 1.301 64 S CA -0.265 57.960 58.200 0.041 0.000 0.984 64 S CB 1.067 64.287 63.200 0.033 0.000 0.954 64 S HN 0.704 nan 8.310 nan 0.000 0.572 65 T N 1.299 115.891 114.554 0.063 0.000 2.759 65 T HA -0.125 4.227 4.350 0.003 0.000 0.269 65 T C 1.221 175.968 174.700 0.077 0.000 1.042 65 T CA 1.800 63.941 62.100 0.068 0.000 1.140 65 T CB -0.679 68.216 68.868 0.044 0.000 0.864 65 T HN 0.653 nan 8.240 nan 0.000 0.455 66 D N 1.412 121.856 120.400 0.073 0.000 2.117 66 D HA -0.074 4.567 4.640 0.003 0.000 0.197 66 D C 2.443 178.812 176.300 0.115 0.000 0.987 66 D CA 1.281 55.329 54.000 0.080 0.000 0.829 66 D CB -0.278 40.566 40.800 0.072 0.000 0.961 66 D HN 0.435 nan 8.370 nan 0.000 0.460 67 A N 1.623 124.537 122.820 0.157 0.000 1.908 67 A HA -0.213 4.109 4.320 0.003 0.000 0.218 67 A C 2.219 179.931 177.584 0.213 0.000 1.181 67 A CA 1.269 53.441 52.037 0.226 0.000 0.627 67 A CB -0.497 18.696 19.000 0.321 0.000 0.818 67 A HN 0.137 nan 8.150 nan 0.000 0.445 68 R N -0.649 119.980 120.500 0.215 0.000 2.081 68 R HA -0.098 4.244 4.340 0.003 0.000 0.235 68 R C 2.071 178.423 176.300 0.087 0.000 1.131 68 R CA 1.296 57.508 56.100 0.186 0.000 0.960 68 R CB -0.293 30.108 30.300 0.167 0.000 0.856 68 R HN 0.482 nan 8.270 nan 0.000 0.436 69 E N 0.942 121.182 120.200 0.067 0.000 2.072 69 E HA -0.173 4.179 4.350 0.003 0.000 0.191 69 E C 2.007 178.608 176.600 0.002 0.000 0.985 69 E CA 0.831 57.247 56.400 0.028 0.000 0.801 69 E CB -0.253 29.461 29.700 0.025 0.000 0.750 69 E HN 0.148 nan 8.360 nan 0.000 0.452 70 L N 1.531 122.766 121.223 0.020 0.000 2.131 70 L HA -0.147 4.194 4.340 0.003 0.000 0.210 70 L C 2.275 179.098 176.870 -0.077 0.000 1.092 70 L CA 2.129 56.960 54.840 -0.016 0.000 0.759 70 L CB -0.769 41.330 42.059 0.066 0.000 0.903 70 L HN 0.077 nan 8.230 nan 0.000 0.435 71 S N -1.035 114.650 115.700 -0.025 0.000 2.419 71 S HA -0.241 4.231 4.470 0.003 0.000 0.235 71 S C 1.911 176.572 174.600 0.101 0.000 1.019 71 S CA 1.235 59.434 58.200 -0.000 0.000 0.982 71 S CB -0.691 62.415 63.200 -0.156 0.000 0.789 71 S HN 0.612 nan 8.310 nan 0.000 0.490 72 K N 0.730 121.128 120.400 -0.004 0.000 2.209 72 K HA -0.035 4.287 4.320 0.003 0.000 0.204 72 K C 2.032 178.509 176.600 -0.205 0.000 1.048 72 K CA 1.523 57.775 56.287 -0.059 0.000 0.940 72 K CB -0.592 31.867 32.500 -0.069 0.000 0.729 72 K HN 0.436 nan 8.250 nan 0.000 0.451 73 T N 0.590 114.895 114.554 -0.416 0.000 2.849 73 T HA -0.106 4.246 4.350 0.003 0.000 0.270 73 T C 0.928 175.174 174.700 -0.756 0.000 1.066 73 T CA 1.166 62.844 62.100 -0.704 0.000 1.130 73 T CB -0.109 68.080 68.868 -1.131 0.000 0.864 73 T HN 0.139 nan 8.240 nan 0.000 0.481 74 F N 0.575 120.497 119.950 -0.046 0.000 2.682 74 F HA 0.404 4.932 4.527 0.002 0.000 0.308 74 F C 0.819 176.555 175.800 -0.106 0.000 1.093 74 F CA -1.593 56.385 58.000 -0.038 0.000 1.244 74 F CB -0.377 38.613 39.000 -0.017 0.000 1.052 74 F HN 0.128 nan 8.300 nan 0.000 0.573 75 I N 1.062 121.563 120.570 -0.115 0.000 2.618 75 I HA 0.111 4.283 4.170 0.003 0.000 0.284 75 I C 1.034 176.932 176.117 -0.364 0.000 1.146 75 I CA 0.196 61.218 61.300 -0.464 0.000 1.425 75 I CB 0.666 38.402 38.000 -0.441 0.000 1.383 75 I HN 0.271 nan 8.210 nan 0.000 0.562 76 I N 2.316 122.607 120.570 -0.466 0.000 4.288 76 I HA 0.705 4.877 4.170 0.003 0.000 0.331 76 I C 0.743 176.741 176.117 -0.197 0.000 1.322 76 I CA 0.085 61.168 61.300 -0.362 0.000 1.149 76 I CB 0.488 38.155 38.000 -0.554 0.000 1.112 76 I HN 0.858 nan 8.210 nan 0.000 0.403 77 G N 1.112 109.761 108.800 -0.252 0.000 2.367 77 G HA2 0.269 4.231 3.960 0.003 0.000 0.272 77 G HA3 0.269 4.231 3.960 0.003 0.000 0.272 77 G C -1.879 172.949 174.900 -0.119 0.000 1.271 77 G CA -0.636 44.415 45.100 -0.083 0.000 0.893 77 G HN 0.180 nan 8.290 nan 0.000 0.485 78 E N -0.777 119.416 120.200 -0.012 0.000 2.336 78 E HA 0.526 4.878 4.350 0.003 0.000 0.267 78 E C -1.113 175.632 176.600 0.242 0.000 0.906 78 E CA -1.006 55.429 56.400 0.058 0.000 0.781 78 E CB 2.978 32.694 29.700 0.026 0.000 1.261 78 E HN 0.399 nan 8.360 nan 0.000 0.436 79 L N 2.183 123.545 121.223 0.232 0.000 2.455 79 L HA 0.054 4.396 4.340 0.003 0.000 0.272 79 L C 0.049 177.078 176.870 0.265 0.000 1.174 79 L CA 0.395 55.389 54.840 0.257 0.000 0.869 79 L CB -0.182 42.010 42.059 0.220 0.000 1.130 79 L HN 0.515 nan 8.230 nan 0.000 0.474 80 H N 7.195 126.367 119.070 0.170 0.000 3.094 80 H HA 0.018 4.576 4.556 0.003 0.000 0.320 80 H C -1.560 173.698 175.328 -0.116 0.000 1.000 80 H CA -0.173 55.874 56.048 -0.003 0.000 1.413 80 H CB 0.812 30.573 29.762 -0.002 0.000 1.405 80 H HN 0.542 nan 8.280 nan 0.000 0.586 81 P HA -0.208 nan 4.420 nan 0.000 0.217 81 P C 0.590 177.825 177.300 -0.108 0.000 1.148 81 P CA 1.347 64.264 63.100 -0.305 0.000 0.828 81 P CB 0.374 31.822 31.700 -0.420 0.000 0.783 82 D N -0.494 119.980 120.400 0.123 0.000 2.348 82 D HA -0.080 4.562 4.640 0.003 0.000 0.216 82 D C 1.155 177.501 176.300 0.077 0.000 0.970 82 D CA 0.876 54.956 54.000 0.133 0.000 0.889 82 D CB -0.365 40.553 40.800 0.196 0.000 0.912 82 D HN 0.205 nan 8.370 nan 0.000 0.524 83 D N -0.470 119.984 120.400 0.090 0.000 2.379 83 D HA 0.087 4.728 4.640 0.003 0.000 0.208 83 D C 1.808 178.129 176.300 0.035 0.000 1.065 83 D CA -0.041 53.996 54.000 0.062 0.000 0.848 83 D CB 0.272 41.129 40.800 0.095 0.000 0.949 83 D HN 0.137 nan 8.370 nan 0.000 0.509 84 R N 0.632 121.095 120.500 -0.062 0.000 2.148 84 R HA -0.060 4.282 4.340 0.003 0.000 0.227 84 R C 2.184 178.491 176.300 0.012 0.000 1.103 84 R CA 1.212 57.202 56.100 -0.182 0.000 0.983 84 R CB -0.059 29.833 30.300 -0.679 0.000 0.874 84 R HN 0.100 nan 8.270 nan 0.000 0.451 85 S N 0.713 116.418 115.700 0.008 0.000 2.481 85 S HA -0.074 4.397 4.470 0.003 0.000 0.231 85 S C 1.556 176.199 174.600 0.073 0.000 0.996 85 S CA 0.745 58.976 58.200 0.051 0.000 0.942 85 S CB 0.025 63.240 63.200 0.025 0.000 0.768 85 S HN 0.236 nan 8.310 nan 0.000 0.520 86 K N 0.486 120.930 120.400 0.074 0.000 2.288 86 K HA 0.147 4.469 4.320 0.003 0.000 0.201 86 K C -0.069 176.589 176.600 0.097 0.000 1.048 86 K CA 0.415 56.747 56.287 0.075 0.000 0.956 86 K CB -0.085 32.456 32.500 0.068 0.000 0.746 86 K HN 0.386 nan 8.250 nan 0.000 0.461 87 I N 2.956 123.614 120.570 0.147 0.000 2.291 87 I HA 0.045 4.217 4.170 0.003 0.000 0.292 87 I C 0.610 176.805 176.117 0.131 0.000 1.064 87 I CA 0.168 61.563 61.300 0.158 0.000 1.269 87 I CB -0.207 37.951 38.000 0.262 0.000 1.418 87 I HN 0.081 nan 8.210 nan 0.000 0.485 88 T N 0.000 114.602 114.554 0.080 0.000 3.816 88 T HA 0.000 4.352 4.350 0.003 0.000 0.228 88 T CA 0.000 62.137 62.100 0.062 0.000 1.349 88 T CB 0.000 68.900 68.868 0.053 0.000 0.612 88 T HN 0.000 nan 8.240 nan 0.000 0.658